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 2gnu_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.526 177.584 -0.097 0.000 1.274 1 A CA 0.000 52.004 52.037 -0.056 0.000 0.836 1 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 2 L N 0.791 121.939 121.223 -0.126 0.000 2.370 2 L HA 0.653 4.988 4.340 -0.008 0.000 0.266 2 L C -0.032 176.708 176.870 -0.217 0.000 1.002 2 L CA -0.408 54.324 54.840 -0.180 0.000 0.818 2 L CB 1.665 43.621 42.059 -0.172 0.000 1.325 2 L HN 0.750 nan 8.230 nan 0.000 0.418 3 L N 1.094 122.126 121.223 -0.319 0.000 2.483 3 L HA 0.087 4.423 4.340 -0.008 0.000 0.275 3 L C 1.608 178.210 176.870 -0.446 0.000 1.220 3 L CA 0.239 54.789 54.840 -0.483 0.000 0.833 3 L CB 0.429 41.947 42.059 -0.902 0.000 1.102 3 L HN 0.925 nan 8.230 nan 0.000 0.490 4 S N 1.349 116.828 115.700 -0.367 0.000 2.440 4 S HA -0.211 4.254 4.470 -0.008 0.000 0.238 4 S C 1.137 175.693 174.600 -0.073 0.000 1.010 4 S CA 1.284 59.386 58.200 -0.162 0.000 0.972 4 S CB -0.508 62.663 63.200 -0.047 0.000 0.774 4 S HN 0.658 nan 8.310 nan 0.000 0.501 5 F N 0.622 120.586 119.950 0.022 0.000 2.653 5 F HA 0.567 5.089 4.527 -0.008 0.000 0.304 5 F C 1.646 177.528 175.800 0.136 0.000 1.092 5 F CA -0.766 57.274 58.000 0.066 0.000 1.279 5 F CB -0.412 38.645 39.000 0.095 0.000 1.044 5 F HN 0.266 nan 8.300 nan 0.000 0.564 6 E N 1.452 121.665 120.200 0.022 0.000 2.170 6 E HA -0.121 4.225 4.350 -0.008 0.000 0.191 6 E C 2.364 179.036 176.600 0.121 0.000 0.981 6 E CA 0.348 56.814 56.400 0.110 0.000 0.830 6 E CB -0.107 29.493 29.700 -0.167 0.000 0.775 6 E HN 0.426 nan 8.360 nan 0.000 0.470 7 R N 1.427 121.923 120.500 -0.007 0.000 2.096 7 R HA -0.166 4.169 4.340 -0.008 0.000 0.235 7 R C 2.311 178.572 176.300 -0.066 0.000 1.127 7 R CA 1.939 57.997 56.100 -0.070 0.000 0.968 7 R CB -0.236 30.019 30.300 -0.075 0.000 0.861 7 R HN 0.160 nan 8.270 nan 0.000 0.440 8 K N -0.945 119.395 120.400 -0.099 0.000 2.360 8 K HA -0.169 4.147 4.320 -0.008 0.000 0.201 8 K C 1.031 177.471 176.600 -0.266 0.000 1.046 8 K CA 1.453 57.611 56.287 -0.215 0.000 0.945 8 K CB -0.232 32.078 32.500 -0.317 0.000 0.750 8 K HN 0.300 nan 8.250 nan 0.000 0.464 9 Y N 1.380 121.681 120.300 0.001 0.000 2.517 9 Y HA 0.165 4.710 4.550 -0.008 0.000 0.281 9 Y C 0.791 176.706 175.900 0.024 0.000 1.125 9 Y CA -0.185 57.928 58.100 0.022 0.000 1.283 9 Y CB 0.334 38.820 38.460 0.043 0.000 1.042 9 Y HN -0.111 nan 8.280 nan 0.000 0.547 10 R N 2.031 122.561 120.500 0.051 0.000 4.556 10 R HA 0.162 4.497 4.340 -0.008 0.000 0.197 10 R C -0.179 176.206 176.300 0.142 0.000 1.791 10 R CA -0.064 55.989 56.100 -0.079 0.000 1.526 10 R CB -0.945 28.988 30.300 -0.612 0.000 1.410 10 R HN 0.112 nan 8.270 nan 0.000 0.826 11 V N -1.342 118.711 119.914 0.231 0.000 2.973 11 V HA 0.568 4.683 4.120 -0.008 0.000 0.314 11 V C -2.285 173.971 176.094 0.270 0.000 1.066 11 V CA -2.754 59.663 62.300 0.195 0.000 1.021 11 V CB 1.086 32.981 31.823 0.121 0.000 1.076 11 V HN 0.149 nan 8.190 nan 0.000 0.462 12 P HA 0.603 nan 4.420 nan 0.000 0.275 12 P C 0.170 177.550 177.300 0.133 0.000 1.228 12 P CA 1.086 64.293 63.100 0.179 0.000 0.786 12 P CB 0.731 32.511 31.700 0.133 0.000 0.927 13 G N -0.047 108.822 108.800 0.116 0.000 2.406 13 G HA2 0.417 4.372 3.960 -0.008 0.000 0.680 13 G HA3 0.417 4.372 3.960 -0.008 0.000 0.680 13 G C 0.185 175.129 174.900 0.073 0.000 1.338 13 G CA 0.341 45.494 45.100 0.088 0.000 0.941 13 G HN 0.963 nan 8.290 nan 0.000 0.633 14 G N -1.710 107.134 108.800 0.072 0.000 2.232 14 G HA2 0.150 4.105 3.960 -0.008 0.000 0.226 14 G HA3 0.150 4.105 3.960 -0.008 0.000 0.226 14 G C 1.184 176.144 174.900 0.099 0.000 0.996 14 G CA 1.235 46.378 45.100 0.071 0.000 0.626 14 G HN 2.770 nan 8.290 nan 0.000 0.509 15 T N -0.125 114.500 114.554 0.118 0.000 2.937 15 T HA 0.531 4.876 4.350 -0.008 0.000 0.316 15 T C 1.630 176.416 174.700 0.144 0.000 1.079 15 T CA 0.449 62.645 62.100 0.160 0.000 1.131 15 T CB 1.336 70.293 68.868 0.149 0.000 1.000 15 T HN 0.357 nan 8.240 nan 0.000 0.549 16 L N 1.805 123.150 121.223 0.204 0.000 2.357 16 L HA 0.327 4.663 4.340 -0.008 0.000 0.211 16 L C 0.354 177.293 176.870 0.115 0.000 1.075 16 L CA 0.014 54.965 54.840 0.186 0.000 0.830 16 L CB 0.302 42.536 42.059 0.292 0.000 0.996 16 L HN 0.472 nan 8.230 nan 0.000 0.467 17 V N -0.765 119.186 119.914 0.062 0.000 2.760 17 V HA 0.627 4.742 4.120 -0.008 0.000 0.309 17 V C 0.529 176.558 176.094 -0.109 0.000 1.077 17 V CA 0.041 62.243 62.300 -0.163 0.000 0.910 17 V CB 1.564 33.023 31.823 -0.607 0.000 1.008 17 V HN 0.329 nan 8.190 nan 0.000 0.424 18 G N 3.031 111.772 108.800 -0.099 0.000 2.195 18 G HA2 0.103 4.059 3.960 -0.008 0.000 0.224 18 G HA3 0.103 4.059 3.960 -0.008 0.000 0.224 18 G C 1.124 175.998 174.900 -0.044 0.000 0.990 18 G CA 0.547 45.635 45.100 -0.019 0.000 0.639 18 G HN 2.315 nan 8.290 nan 0.000 0.514 19 G N 1.321 110.113 108.800 -0.013 0.000 2.611 19 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.301 19 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.301 19 G C 0.825 175.726 174.900 0.002 0.000 1.233 19 G CA 1.331 46.427 45.100 -0.007 0.000 0.993 19 G HN 2.026 nan 8.290 nan 0.000 0.553 20 N N 1.359 120.049 118.700 -0.015 0.000 2.370 20 N HA 0.191 4.926 4.740 -0.008 0.000 0.198 20 N C 1.999 177.481 175.510 -0.048 0.000 1.156 20 N CA 1.109 54.162 53.050 0.004 0.000 0.839 20 N CB 0.236 38.738 38.487 0.026 0.000 0.989 20 N HN 0.607 nan 8.380 nan 0.000 0.468 21 L N -0.970 120.142 121.223 -0.184 0.000 2.131 21 L HA 0.138 4.473 4.340 -0.008 0.000 0.206 21 L C 0.599 177.149 176.870 -0.533 0.000 1.087 21 L CA 0.976 55.559 54.840 -0.428 0.000 0.767 21 L CB -0.054 41.583 42.059 -0.703 0.000 0.917 21 L HN -0.001 nan 8.230 nan 0.000 0.441 22 F N -1.989 117.957 119.950 -0.005 0.000 2.639 22 F HA 0.180 4.702 4.527 -0.008 0.000 0.302 22 F C 0.452 175.870 175.800 -0.636 0.000 1.097 22 F CA -0.863 56.971 58.000 -0.277 0.000 1.294 22 F CB -0.163 38.652 39.000 -0.309 0.000 1.027 22 F HN -0.128 nan 8.300 nan 0.000 0.550 23 D N 2.264 122.603 120.400 -0.102 0.000 2.545 23 D HA 0.210 4.845 4.640 -0.008 0.000 0.227 23 D C -0.562 175.744 176.300 0.010 0.000 1.150 23 D CA 0.344 54.303 54.000 -0.068 0.000 1.046 23 D CB -0.511 40.347 40.800 0.096 0.000 1.098 23 D HN 0.154 nan 8.370 nan 0.000 0.502 24 F N -0.464 119.316 119.950 -0.282 0.000 2.773 24 F HA 0.579 5.102 4.527 -0.008 0.000 0.314 24 F C -1.535 174.100 175.800 -0.275 0.000 1.160 24 F CA -1.601 56.343 58.000 -0.093 0.000 0.920 24 F CB 0.841 39.880 39.000 0.064 0.000 1.323 24 F HN -0.130 nan 8.300 nan 0.000 0.457 25 W N 1.270 122.790 121.300 0.366 0.000 2.639 25 W HA 0.704 5.359 4.660 -0.008 0.000 0.347 25 W C -1.314 175.391 176.519 0.311 0.000 1.067 25 W CA -1.210 56.296 57.345 0.268 0.000 1.218 25 W CB 2.223 31.823 29.460 0.232 0.000 1.393 25 W HN 0.342 nan 8.180 nan 0.000 0.557 26 V N 2.978 123.163 119.914 0.452 0.000 2.313 26 V HA 0.460 4.575 4.120 -0.008 0.000 0.278 26 V C 0.811 177.134 176.094 0.382 0.000 1.017 26 V CA 0.531 63.046 62.300 0.359 0.000 0.823 26 V CB 0.494 32.470 31.823 0.255 0.000 1.010 26 V HN 0.955 nan 8.190 nan 0.000 0.443 27 G N 7.871 116.838 108.800 0.278 0.000 2.591 27 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.298 27 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.298 27 G C -0.765 174.241 174.900 0.177 0.000 1.195 27 G CA 0.446 45.668 45.100 0.203 0.000 0.989 27 G HN 0.572 nan 8.290 nan 0.000 0.551 28 P HA 0.100 nan 4.420 nan 0.000 0.217 28 P C 0.877 178.243 177.300 0.110 0.000 1.151 28 P CA 0.962 64.020 63.100 -0.069 0.000 0.828 28 P CB -0.094 31.396 31.700 -0.350 0.000 0.788 29 F N 0.148 120.250 119.950 0.254 0.000 2.541 29 F HA 0.064 4.586 4.527 -0.008 0.000 0.378 29 F C 1.320 177.266 175.800 0.244 0.000 1.068 29 F CA -0.553 57.577 58.000 0.217 0.000 1.199 29 F CB -0.487 38.589 39.000 0.128 0.000 1.091 29 F HN -0.079 nan 8.300 nan 0.000 0.555 30 Y N 3.965 124.360 120.300 0.158 0.000 2.497 30 Y HA 0.241 4.786 4.550 -0.008 0.000 0.334 30 Y C 0.414 176.164 175.900 -0.251 0.000 1.199 30 Y CA -0.451 57.435 58.100 -0.357 0.000 1.425 30 Y CB 0.637 38.845 38.460 -0.420 0.000 1.291 30 Y HN 0.437 nan 8.280 nan 0.000 0.562 31 V N 3.971 123.182 119.914 -1.171 0.000 2.943 31 V HA 0.471 4.586 4.120 -0.008 0.000 0.211 31 V C 0.985 176.469 176.094 -1.017 0.000 1.187 31 V CA 0.440 62.188 62.300 -0.920 0.000 1.278 31 V CB -1.143 30.100 31.823 -0.967 0.000 1.008 31 V HN 1.255 nan 8.190 nan 0.000 0.509 32 G N -0.616 107.523 108.800 -1.102 0.000 2.814 32 G HA2 -0.275 3.680 3.960 -0.008 0.000 0.677 32 G HA3 -0.275 3.680 3.960 -0.008 0.000 0.677 32 G C -0.012 174.705 174.900 -0.305 0.000 1.429 32 G CA 0.276 45.099 45.100 -0.463 0.000 0.868 32 G HN 0.624 nan 8.290 nan 0.000 0.553 33 F N 0.413 120.172 119.950 -0.318 0.000 2.126 33 F HA 0.085 4.608 4.527 -0.008 0.000 0.299 33 F C 2.335 177.779 175.800 -0.592 0.000 1.096 33 F CA 2.563 60.146 58.000 -0.694 0.000 1.255 33 F CB -0.217 38.428 39.000 -0.592 0.000 0.997 33 F HN 0.322 nan 8.300 nan 0.000 0.479 34 F N 0.500 120.378 119.950 -0.119 0.000 2.502 34 F HA 0.132 4.655 4.527 -0.008 0.000 0.298 34 F C 2.548 178.258 175.800 -0.150 0.000 1.111 34 F CA 0.862 58.785 58.000 -0.129 0.000 1.445 34 F CB -1.290 37.764 39.000 0.090 0.000 1.081 34 F HN 0.056 nan 8.300 nan 0.000 0.558 35 G N 0.032 108.780 108.800 -0.088 0.000 2.403 35 G HA2 -0.167 3.789 3.960 -0.008 0.000 0.216 35 G HA3 -0.167 3.789 3.960 -0.008 0.000 0.216 35 G C 1.874 176.669 174.900 -0.175 0.000 1.154 35 G CA 1.096 46.113 45.100 -0.138 0.000 0.784 35 G HN 0.350 nan 8.290 nan 0.000 0.538 36 V N 0.159 119.831 119.914 -0.404 0.000 2.453 36 V HA 0.157 4.273 4.120 -0.008 0.000 0.247 36 V C 2.873 178.803 176.094 -0.273 0.000 1.048 36 V CA 1.971 64.049 62.300 -0.369 0.000 1.049 36 V CB -0.654 30.836 31.823 -0.556 0.000 0.672 36 V HN 0.388 nan 8.190 nan 0.000 0.457 37 A N 0.797 123.336 122.820 -0.469 0.000 1.883 37 A HA -0.207 4.109 4.320 -0.008 0.000 0.217 37 A C 2.385 180.030 177.584 0.102 0.000 1.186 37 A CA 2.973 54.851 52.037 -0.265 0.000 0.624 37 A CB -1.538 17.298 19.000 -0.272 0.000 0.822 37 A HN 0.604 nan 8.150 nan 0.000 0.444 38 T N -0.855 113.810 114.554 0.184 0.000 2.684 38 T HA -0.173 4.172 4.350 -0.008 0.000 0.267 38 T C 1.614 176.411 174.700 0.161 0.000 1.036 38 T CA 1.606 63.871 62.100 0.274 0.000 1.148 38 T CB -0.458 68.632 68.868 0.371 0.000 0.863 38 T HN 0.470 nan 8.240 nan 0.000 0.436 39 F N 1.235 121.192 119.950 0.012 0.000 2.069 39 F HA -0.131 4.392 4.527 -0.008 0.000 0.298 39 F C 1.953 177.730 175.800 -0.039 0.000 1.113 39 F CA 1.396 59.377 58.000 -0.030 0.000 1.214 39 F CB -0.481 38.478 39.000 -0.067 0.000 0.978 39 F HN 0.168 nan 8.300 nan 0.000 0.474 40 F N 0.079 119.906 119.950 -0.205 0.000 2.069 40 F HA -0.229 4.293 4.527 -0.008 0.000 0.298 40 F C 1.865 177.433 175.800 -0.386 0.000 1.113 40 F CA 1.779 59.568 58.000 -0.353 0.000 1.214 40 F CB -0.999 37.751 39.000 -0.416 0.000 0.978 40 F HN -0.024 nan 8.300 nan 0.000 0.474 41 F N 0.828 120.556 119.950 -0.370 0.000 2.113 41 F HA -0.054 4.469 4.527 -0.007 0.000 0.297 41 F C 2.674 178.188 175.800 -0.477 0.000 1.103 41 F CA 1.313 59.015 58.000 -0.495 0.000 1.248 41 F CB -1.582 37.262 39.000 -0.261 0.000 0.999 41 F HN 0.097 nan 8.300 nan 0.000 0.475 42 A N 0.075 122.777 122.820 -0.196 0.000 1.902 42 A HA -0.089 4.226 4.320 -0.008 0.000 0.217 42 A C 2.444 179.812 177.584 -0.361 0.000 1.181 42 A CA 1.941 53.818 52.037 -0.267 0.000 0.623 42 A CB -1.366 17.509 19.000 -0.207 0.000 0.818 42 A HN 0.313 nan 8.150 nan 0.000 0.443 43 A N -0.365 122.133 122.820 -0.537 0.000 1.865 43 A HA -0.093 4.222 4.320 -0.008 0.000 0.217 43 A C 2.169 179.522 177.584 -0.386 0.000 1.191 43 A CA 1.883 53.597 52.037 -0.538 0.000 0.623 43 A CB -0.794 17.724 19.000 -0.802 0.000 0.826 43 A HN 0.813 nan 8.150 nan 0.000 0.444 44 L N 0.136 121.078 121.223 -0.467 0.000 2.046 44 L HA -0.035 4.300 4.340 -0.008 0.000 0.208 44 L C 2.368 179.069 176.870 -0.281 0.000 1.077 44 L CA 2.448 57.050 54.840 -0.396 0.000 0.747 44 L CB -1.071 40.630 42.059 -0.598 0.000 0.896 44 L HN 0.308 nan 8.230 nan 0.000 0.432 45 G N -0.428 108.198 108.800 -0.289 0.000 2.402 45 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.216 45 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.216 45 G C 1.636 176.419 174.900 -0.194 0.000 1.162 45 G CA 1.074 46.028 45.100 -0.244 0.000 0.777 45 G HN 0.478 nan 8.290 nan 0.000 0.539 46 I N 0.257 120.711 120.570 -0.193 0.000 2.315 46 I HA -0.061 4.104 4.170 -0.008 0.000 0.248 46 I C 2.568 178.638 176.117 -0.078 0.000 1.117 46 I CA 0.531 61.750 61.300 -0.135 0.000 1.404 46 I CB -0.088 37.831 38.000 -0.134 0.000 1.071 46 I HN 0.141 nan 8.210 nan 0.000 0.419 47 I N 0.434 120.952 120.570 -0.088 0.000 2.202 47 I HA -0.295 3.870 4.170 -0.008 0.000 0.242 47 I C 2.349 178.479 176.117 0.023 0.000 1.091 47 I CA 1.460 62.742 61.300 -0.030 0.000 1.368 47 I CB -0.179 37.774 38.000 -0.078 0.000 1.058 47 I HN 0.164 nan 8.210 nan 0.000 0.410 48 L N 0.110 121.325 121.223 -0.015 0.000 2.131 48 L HA -0.201 4.134 4.340 -0.008 0.000 0.210 48 L C 2.443 179.340 176.870 0.046 0.000 1.092 48 L CA 1.291 56.161 54.840 0.049 0.000 0.759 48 L CB -0.486 41.564 42.059 -0.015 0.000 0.903 48 L HN 0.241 nan 8.230 nan 0.000 0.435 49 I N -0.026 120.526 120.570 -0.029 0.000 2.315 49 I HA -0.253 3.912 4.170 -0.008 0.000 0.248 49 I C 2.797 178.840 176.117 -0.123 0.000 1.117 49 I CA 1.061 62.318 61.300 -0.072 0.000 1.404 49 I CB -0.415 37.525 38.000 -0.101 0.000 1.071 49 I HN 0.198 nan 8.210 nan 0.000 0.419 50 A N 0.495 123.271 122.820 -0.072 0.000 1.873 50 A HA -0.253 4.063 4.320 -0.008 0.000 0.215 50 A C 2.282 179.885 177.584 0.031 0.000 1.186 50 A CA 1.138 53.100 52.037 -0.124 0.000 0.616 50 A CB -1.129 17.979 19.000 0.180 0.000 0.823 50 A HN 0.689 nan 8.150 nan 0.000 0.442 51 W N 0.623 121.887 121.300 -0.061 0.000 2.333 51 W HA -0.222 4.434 4.660 -0.008 0.000 0.316 51 W C 2.607 179.087 176.519 -0.064 0.000 1.215 51 W CA 1.804 59.133 57.345 -0.027 0.000 1.278 51 W CB -0.166 29.283 29.460 -0.018 0.000 1.154 51 W HN 0.410 nan 8.180 nan 0.000 0.486 52 S N 0.458 116.093 115.700 -0.108 0.000 2.383 52 S HA -0.206 4.260 4.470 -0.008 0.000 0.229 52 S C 1.884 176.317 174.600 -0.278 0.000 1.030 52 S CA 1.802 59.869 58.200 -0.222 0.000 1.002 52 S CB -0.519 62.618 63.200 -0.106 0.000 0.829 52 S HN 0.311 nan 8.310 nan 0.000 0.467 53 A N 0.477 123.099 122.820 -0.331 0.000 1.929 53 A HA 0.074 4.389 4.320 -0.008 0.000 0.216 53 A C 2.307 179.647 177.584 -0.407 0.000 1.176 53 A CA 1.423 53.186 52.037 -0.456 0.000 0.628 53 A CB -0.831 17.684 19.000 -0.808 0.000 0.816 53 A HN 0.440 nan 8.150 nan 0.000 0.444 54 V N 0.386 120.119 119.914 -0.301 0.000 2.343 54 V HA -0.258 3.857 4.120 -0.008 0.000 0.247 54 V C 2.514 178.437 176.094 -0.286 0.000 1.051 54 V CA 1.899 64.127 62.300 -0.120 0.000 1.036 54 V CB -0.726 31.143 31.823 0.078 0.000 0.654 54 V HN 0.584 nan 8.190 nan 0.000 0.451 55 L N -0.504 120.418 121.223 -0.501 0.000 2.187 55 L HA -0.240 4.096 4.340 -0.008 0.000 0.213 55 L C 2.494 179.229 176.870 -0.225 0.000 1.100 55 L CA 1.716 56.303 54.840 -0.423 0.000 0.765 55 L CB -0.431 41.326 42.059 -0.503 0.000 0.904 55 L HN 0.444 nan 8.230 nan 0.000 0.437 56 Q N -0.386 119.301 119.800 -0.188 0.000 2.376 56 Q HA 0.029 4.364 4.340 -0.008 0.000 0.206 56 Q C 1.216 177.172 176.000 -0.072 0.000 0.921 56 Q CA 0.638 56.377 55.803 -0.107 0.000 0.911 56 Q CB 0.596 29.277 28.738 -0.095 0.000 1.032 56 Q HN 0.496 nan 8.270 nan 0.000 0.510 57 G N 1.172 109.926 108.800 -0.076 0.000 2.160 57 G HA2 -0.237 3.719 3.960 -0.008 0.000 0.244 57 G HA3 -0.237 3.719 3.960 -0.008 0.000 0.244 57 G C -0.038 174.886 174.900 0.041 0.000 1.022 57 G CA 0.666 45.767 45.100 0.001 0.000 0.741 57 G HN 0.376 nan 8.290 nan 0.000 0.508 58 T N -2.025 112.524 114.554 -0.009 0.000 2.900 58 T HA 0.557 4.902 4.350 -0.008 0.000 0.295 58 T C -0.070 174.605 174.700 -0.043 0.000 1.044 58 T CA -0.379 61.743 62.100 0.036 0.000 0.995 58 T CB 1.050 69.930 68.868 0.019 0.000 1.072 58 T HN 0.293 nan 8.240 nan 0.000 0.473 59 W N 2.608 123.925 121.300 0.029 0.000 3.008 59 W HA 0.414 5.069 4.660 -0.007 0.000 0.355 59 W C 0.789 177.331 176.519 0.039 0.000 1.095 59 W CA -0.595 56.770 57.345 0.032 0.000 1.738 59 W CB 0.449 29.927 29.460 0.031 0.000 1.091 59 W HN 0.501 nan 8.180 nan 0.000 0.574 60 N N 1.898 120.695 118.700 0.161 0.000 2.420 60 N HA 0.062 4.797 4.740 -0.008 0.000 0.262 60 N C -1.702 173.861 175.510 0.090 0.000 1.144 60 N CA -1.528 51.599 53.050 0.129 0.000 0.952 60 N CB 1.527 40.081 38.487 0.111 0.000 1.081 60 N HN -0.136 nan 8.380 nan 0.000 0.480 61 P HA -0.067 nan 4.420 nan 0.000 0.226 61 P C 0.787 178.147 177.300 0.100 0.000 1.153 61 P CA 0.864 64.002 63.100 0.064 0.000 0.777 61 P CB 0.376 32.113 31.700 0.061 0.000 0.794 62 Q N -1.180 118.716 119.800 0.161 0.000 2.364 62 Q HA 0.009 4.344 4.340 -0.008 0.000 0.207 62 Q C 1.580 177.740 176.000 0.267 0.000 0.970 62 Q CA 0.876 56.851 55.803 0.286 0.000 0.888 62 Q CB -0.225 28.687 28.738 0.289 0.000 0.951 62 Q HN 0.333 nan 8.270 nan 0.000 0.469 63 L N -0.479 120.834 121.223 0.150 0.000 2.547 63 L HA 0.230 4.566 4.340 -0.008 0.000 0.218 63 L C 0.884 177.796 176.870 0.070 0.000 1.048 63 L CA 0.042 54.951 54.840 0.115 0.000 0.859 63 L CB -0.246 41.861 42.059 0.080 0.000 1.128 63 L HN 0.098 nan 8.230 nan 0.000 0.483 64 I N 0.891 121.469 120.570 0.014 0.000 2.906 64 I HA -0.158 4.007 4.170 -0.008 0.000 0.301 64 I C 0.606 176.713 176.117 -0.016 0.000 1.221 64 I CA 0.931 62.205 61.300 -0.044 0.000 1.435 64 I CB 0.184 38.113 38.000 -0.118 0.000 1.345 64 I HN 0.088 nan 8.210 nan 0.000 0.558 65 S N 5.806 121.489 115.700 -0.029 0.000 2.720 65 S HA 0.475 4.940 4.470 -0.008 0.000 0.278 65 S C -0.808 173.711 174.600 -0.135 0.000 1.172 65 S CA -0.683 57.452 58.200 -0.110 0.000 1.019 65 S CB 1.027 64.146 63.200 -0.134 0.000 1.049 65 S HN 0.269 nan 8.310 nan 0.000 0.483 66 V N 6.483 126.318 119.914 -0.132 0.000 2.333 66 V HA 0.418 4.533 4.120 -0.008 0.000 0.274 66 V C -0.799 175.213 176.094 -0.136 0.000 1.028 66 V CA -0.492 61.784 62.300 -0.040 0.000 0.851 66 V CB -0.068 31.790 31.823 0.058 0.000 1.000 66 V HN 0.831 nan 8.190 nan 0.000 0.456 67 Y N 7.033 127.298 120.300 -0.058 0.000 2.301 67 Y HA 0.417 4.962 4.550 -0.008 0.000 0.325 67 Y C -1.599 174.057 175.900 -0.407 0.000 1.203 67 Y CA -2.054 55.929 58.100 -0.196 0.000 1.255 67 Y CB 1.229 39.608 38.460 -0.134 0.000 1.232 67 Y HN 0.431 nan 8.280 nan 0.000 0.501 68 P HA 0.159 nan 4.420 nan 0.000 0.275 68 P C -2.692 174.349 177.300 -0.432 0.000 1.266 68 P CA -1.732 60.688 63.100 -1.132 0.000 0.793 68 P CB 0.194 30.843 31.700 -1.751 0.000 1.074 69 P HA 0.043 nan 4.420 nan 0.000 0.267 69 P C -0.138 177.131 177.300 -0.052 0.000 1.200 69 P CA 0.326 63.322 63.100 -0.173 0.000 0.772 69 P CB -0.052 31.569 31.700 -0.131 0.000 0.855 70 A N 2.701 125.570 122.820 0.081 0.000 2.583 70 A HA -0.072 4.243 4.320 -0.008 0.000 0.231 70 A C 1.551 179.166 177.584 0.052 0.000 1.065 70 A CA 0.200 52.282 52.037 0.075 0.000 0.760 70 A CB -0.694 18.382 19.000 0.128 0.000 1.001 70 A HN 0.673 nan 8.150 nan 0.000 0.509 71 L N 0.510 121.690 121.223 -0.072 0.000 2.187 71 L HA -0.200 4.135 4.340 -0.008 0.000 0.213 71 L C 2.231 179.054 176.870 -0.079 0.000 1.100 71 L CA 1.650 56.394 54.840 -0.159 0.000 0.765 71 L CB -0.457 41.448 42.059 -0.257 0.000 0.904 71 L HN 0.832 nan 8.230 nan 0.000 0.437 72 E N -0.746 119.420 120.200 -0.057 0.000 2.106 72 E HA -0.202 4.143 4.350 -0.008 0.000 0.192 72 E C 1.827 178.366 176.600 -0.101 0.000 0.984 72 E CA 1.020 57.359 56.400 -0.102 0.000 0.806 72 E CB -0.322 29.283 29.700 -0.158 0.000 0.750 72 E HN 0.397 nan 8.360 nan 0.000 0.458 73 Y N 0.715 121.002 120.300 -0.021 0.000 2.516 73 Y HA -0.196 4.349 4.550 -0.008 0.000 0.284 73 Y C 1.837 177.756 175.900 0.031 0.000 1.166 73 Y CA 0.983 59.097 58.100 0.022 0.000 1.350 73 Y CB -0.835 37.658 38.460 0.056 0.000 0.967 73 Y HN 0.152 nan 8.280 nan 0.000 0.568 74 G N 0.465 109.321 108.800 0.093 0.000 2.651 74 G HA2 -0.368 3.587 3.960 -0.008 0.000 0.315 74 G HA3 -0.368 3.587 3.960 -0.008 0.000 0.315 74 G C 0.657 175.541 174.900 -0.027 0.000 1.258 74 G CA 0.712 45.820 45.100 0.013 0.000 1.002 74 G HN 0.310 nan 8.290 nan 0.000 0.551 75 L N 2.607 123.786 121.223 -0.073 0.000 2.653 75 L HA 0.427 4.762 4.340 -0.008 0.000 0.231 75 L C 1.894 178.996 176.870 0.387 0.000 1.153 75 L CA 0.162 54.911 54.840 -0.151 0.000 0.933 75 L CB -0.409 41.468 42.059 -0.303 0.000 1.175 75 L HN 0.669 nan 8.230 nan 0.000 0.473 76 G N -0.351 108.652 108.800 0.338 0.000 2.616 76 G HA2 0.409 4.365 3.960 -0.008 0.000 0.268 76 G HA3 0.409 4.365 3.960 -0.008 0.000 0.268 76 G C 0.213 175.310 174.900 0.328 0.000 1.213 76 G CA -0.093 45.200 45.100 0.323 0.000 0.926 76 G HN 0.157 nan 8.290 nan 0.000 0.523 77 G N -1.214 107.702 108.800 0.193 0.000 2.527 77 G HA2 0.615 4.570 3.960 -0.008 0.000 0.248 77 G HA3 0.615 4.570 3.960 -0.008 0.000 0.248 77 G C -0.001 174.883 174.900 -0.027 0.000 1.231 77 G CA 0.588 45.724 45.100 0.060 0.000 0.838 77 G HN 1.032 nan 8.290 nan 0.000 0.570 78 A N 2.463 125.149 122.820 -0.224 0.000 2.350 78 A HA 0.916 5.231 4.320 -0.008 0.000 0.318 78 A C -2.473 174.965 177.584 -0.242 0.000 1.132 78 A CA -1.496 50.214 52.037 -0.545 0.000 0.811 78 A CB 1.345 19.770 19.000 -0.959 0.000 1.313 78 A HN 0.550 nan 8.150 nan 0.000 0.454 79 P HA 0.206 nan 4.420 nan 0.000 0.269 79 P C 1.004 178.268 177.300 -0.059 0.000 1.215 79 P CA -0.312 62.757 63.100 -0.052 0.000 0.780 79 P CB 0.391 32.096 31.700 0.008 0.000 0.898 80 L N 1.653 122.872 121.223 -0.007 0.000 1.976 80 L HA -0.332 4.004 4.340 -0.008 0.000 0.223 80 L C 2.301 179.166 176.870 -0.009 0.000 1.081 80 L CA 2.513 57.362 54.840 0.015 0.000 0.784 80 L CB -1.296 40.816 42.059 0.088 0.000 0.896 80 L HN 0.439 nan 8.230 nan 0.000 0.438 81 A N -0.824 121.987 122.820 -0.014 0.000 2.172 81 A HA -0.149 4.166 4.320 -0.008 0.000 0.216 81 A C 1.840 179.397 177.584 -0.044 0.000 1.154 81 A CA 1.339 53.349 52.037 -0.045 0.000 0.701 81 A CB -0.250 18.717 19.000 -0.055 0.000 0.789 81 A HN 0.356 nan 8.150 nan 0.000 0.465 82 K N -1.564 118.801 120.400 -0.057 0.000 2.618 82 K HA 0.378 4.693 4.320 -0.008 0.000 0.207 82 K C 0.672 177.175 176.600 -0.161 0.000 1.058 82 K CA 0.503 56.745 56.287 -0.074 0.000 1.086 82 K CB 0.461 32.946 32.500 -0.024 0.000 0.827 82 K HN 0.461 nan 8.250 nan 0.000 0.481 83 G N -0.848 107.882 108.800 -0.116 0.000 2.318 83 G HA2 -0.189 3.767 3.960 -0.008 0.000 0.172 83 G HA3 -0.189 3.767 3.960 -0.008 0.000 0.172 83 G C 0.886 175.748 174.900 -0.063 0.000 1.002 83 G CA -0.180 44.851 45.100 -0.115 0.000 0.697 83 G HN 0.383 nan 8.290 nan 0.000 0.483 84 G N 0.658 109.407 108.800 -0.086 0.000 2.396 84 G HA2 0.193 4.148 3.960 -0.008 0.000 0.214 84 G HA3 0.193 4.148 3.960 -0.008 0.000 0.214 84 G C 1.696 176.579 174.900 -0.028 0.000 1.166 84 G CA 1.413 46.473 45.100 -0.067 0.000 0.793 84 G HN 0.378 nan 8.290 nan 0.000 0.533 85 L N -0.254 120.971 121.223 0.003 0.000 2.012 85 L HA -0.024 4.311 4.340 -0.008 0.000 0.210 85 L C 2.356 179.223 176.870 -0.004 0.000 1.073 85 L CA 1.225 56.072 54.840 0.011 0.000 0.748 85 L CB -1.310 40.768 42.059 0.031 0.000 0.891 85 L HN 0.530 nan 8.230 nan 0.000 0.431 86 W N 0.626 121.827 121.300 -0.166 0.000 2.302 86 W HA -0.315 4.340 4.660 -0.007 0.000 0.320 86 W C 2.709 179.077 176.519 -0.251 0.000 1.241 86 W CA 2.270 59.463 57.345 -0.253 0.000 1.264 86 W CB -0.178 29.064 29.460 -0.364 0.000 1.154 86 W HN 0.265 nan 8.180 nan 0.000 0.483 87 Q N -0.390 119.404 119.800 -0.010 0.000 2.119 87 Q HA -0.177 4.158 4.340 -0.008 0.000 0.201 87 Q C 2.158 177.940 176.000 -0.364 0.000 0.972 87 Q CA 1.917 57.556 55.803 -0.273 0.000 0.847 87 Q CB -0.395 28.209 28.738 -0.224 0.000 0.903 87 Q HN 0.446 nan 8.270 nan 0.000 0.433 88 I N 0.199 120.628 120.570 -0.234 0.000 2.353 88 I HA -0.223 3.943 4.170 -0.008 0.000 0.248 88 I C 2.043 178.011 176.117 -0.250 0.000 1.119 88 I CA 0.887 62.068 61.300 -0.199 0.000 1.417 88 I CB -0.120 37.810 38.000 -0.116 0.000 1.078 88 I HN 0.152 nan 8.210 nan 0.000 0.421 89 I N 0.403 120.814 120.570 -0.265 0.000 2.286 89 I HA -0.262 3.903 4.170 -0.008 0.000 0.248 89 I C 2.496 178.376 176.117 -0.394 0.000 1.115 89 I CA 1.450 62.581 61.300 -0.281 0.000 1.392 89 I CB -0.553 37.346 38.000 -0.169 0.000 1.065 89 I HN 0.204 nan 8.210 nan 0.000 0.418 90 T N 1.070 115.292 114.554 -0.554 0.000 2.746 90 T HA -0.113 4.233 4.350 -0.008 0.000 0.267 90 T C 1.913 176.340 174.700 -0.455 0.000 1.039 90 T CA 1.370 63.111 62.100 -0.598 0.000 1.142 90 T CB -0.244 67.973 68.868 -1.085 0.000 0.866 90 T HN 0.254 nan 8.240 nan 0.000 0.444 91 I N 0.638 120.957 120.570 -0.418 0.000 2.252 91 I HA -0.174 3.991 4.170 -0.008 0.000 0.245 91 I C 2.594 178.464 176.117 -0.413 0.000 1.102 91 I CA 0.790 61.886 61.300 -0.340 0.000 1.385 91 I CB -0.429 37.434 38.000 -0.227 0.000 1.064 91 I HN 0.328 nan 8.210 nan 0.000 0.414 92 C N 0.683 119.761 119.300 -0.370 0.000 2.446 92 C HA -0.099 4.356 4.460 -0.008 0.000 0.277 92 C C 3.190 177.813 174.990 -0.611 0.000 1.275 92 C CA 0.828 59.625 59.018 -0.369 0.000 1.727 92 C CB -1.220 26.367 27.740 -0.255 0.000 2.010 92 C HN 0.592 nan 8.230 nan 0.000 0.486 93 A N 0.776 123.178 122.820 -0.698 0.000 1.845 93 A HA -0.185 4.130 4.320 -0.008 0.000 0.215 93 A C 2.206 178.945 177.584 -1.408 0.000 1.195 93 A CA 2.609 53.953 52.037 -1.157 0.000 0.616 93 A CB -1.357 17.026 19.000 -1.029 0.000 0.832 93 A HN 0.542 nan 8.150 nan 0.000 0.443 94 T N -0.109 113.976 114.554 -0.782 0.000 2.699 94 T HA -0.134 4.212 4.350 -0.008 0.000 0.268 94 T C 1.871 176.245 174.700 -0.543 0.000 1.036 94 T CA 1.712 63.522 62.100 -0.485 0.000 1.147 94 T CB -0.687 68.027 68.868 -0.256 0.000 0.862 94 T HN 0.609 nan 8.240 nan 0.000 0.446 95 G N 0.652 108.944 108.800 -0.846 0.000 2.421 95 G HA2 0.112 4.067 3.960 -0.008 0.000 0.217 95 G HA3 0.112 4.067 3.960 -0.008 0.000 0.217 95 G C 1.811 176.317 174.900 -0.657 0.000 1.143 95 G CA 0.733 45.158 45.100 -1.126 0.000 0.784 95 G HN 0.588 nan 8.290 nan 0.000 0.541 96 A N 0.718 123.191 122.820 -0.578 0.000 1.898 96 A HA 0.144 4.459 4.320 -0.008 0.000 0.216 96 A C 2.128 179.779 177.584 0.112 0.000 1.181 96 A CA 1.311 53.267 52.037 -0.135 0.000 0.620 96 A CB -0.472 18.384 19.000 -0.239 0.000 0.819 96 A HN 0.228 nan 8.150 nan 0.000 0.442 97 F N 0.060 119.956 119.950 -0.090 0.000 2.084 97 F HA -0.092 4.430 4.527 -0.008 0.000 0.296 97 F C 2.587 178.416 175.800 0.048 0.000 1.111 97 F CA 0.775 58.769 58.000 -0.010 0.000 1.224 97 F CB -1.382 37.478 39.000 -0.234 0.000 0.991 97 F HN 0.017 nan 8.300 nan 0.000 0.471 98 V N -0.663 119.318 119.914 0.111 0.000 2.332 98 V HA -0.278 3.837 4.120 -0.008 0.000 0.248 98 V C 2.451 178.610 176.094 0.109 0.000 1.055 98 V CA 2.054 64.382 62.300 0.046 0.000 1.038 98 V CB -1.066 30.744 31.823 -0.022 0.000 0.651 98 V HN 0.294 nan 8.190 nan 0.000 0.450 99 S N -1.605 114.206 115.700 0.185 0.000 2.368 99 S HA -0.211 4.255 4.470 -0.008 0.000 0.225 99 S C 1.614 176.407 174.600 0.321 0.000 1.030 99 S CA 1.396 59.766 58.200 0.283 0.000 0.999 99 S CB -0.403 63.036 63.200 0.398 0.000 0.844 99 S HN 0.753 nan 8.310 nan 0.000 0.459 100 W N 2.234 123.665 121.300 0.218 0.000 2.318 100 W HA -0.275 4.381 4.660 -0.008 0.000 0.313 100 W C 2.459 179.131 176.519 0.254 0.000 1.221 100 W CA 1.599 59.092 57.345 0.247 0.000 1.266 100 W CB -0.553 29.101 29.460 0.324 0.000 1.150 100 W HN 0.358 nan 8.180 nan 0.000 0.496 101 A N -0.031 123.114 122.820 0.541 0.000 1.933 101 A HA -0.194 4.121 4.320 -0.008 0.000 0.218 101 A C 1.828 179.451 177.584 0.066 0.000 1.175 101 A CA 1.536 53.790 52.037 0.363 0.000 0.628 101 A CB -0.908 18.243 19.000 0.252 0.000 0.814 101 A HN 0.235 nan 8.150 nan 0.000 0.444 102 L N -0.587 120.565 121.223 -0.118 0.000 2.131 102 L HA 0.032 4.367 4.340 -0.008 0.000 0.206 102 L C 2.433 179.168 176.870 -0.225 0.000 1.087 102 L CA 1.762 56.341 54.840 -0.436 0.000 0.767 102 L CB -1.220 40.062 42.059 -1.296 0.000 0.917 102 L HN 0.538 nan 8.230 nan 0.000 0.441 103 R N 0.209 120.686 120.500 -0.038 0.000 2.081 103 R HA -0.164 4.171 4.340 -0.008 0.000 0.235 103 R C 2.030 178.328 176.300 -0.002 0.000 1.131 103 R CA 1.423 57.571 56.100 0.080 0.000 0.960 103 R CB 0.007 30.324 30.300 0.030 0.000 0.856 103 R HN 0.398 nan 8.270 nan 0.000 0.436 104 E N -0.126 120.032 120.200 -0.071 0.000 2.085 104 E HA -0.190 4.156 4.350 -0.008 0.000 0.194 104 E C 1.990 178.620 176.600 0.051 0.000 0.994 104 E CA 1.729 58.109 56.400 -0.033 0.000 0.801 104 E CB -0.010 29.698 29.700 0.014 0.000 0.743 104 E HN 0.192 nan 8.360 nan 0.000 0.453 105 V N 1.651 121.597 119.914 0.054 0.000 2.287 105 V HA -0.287 3.828 4.120 -0.008 0.000 0.248 105 V C 2.081 178.245 176.094 0.116 0.000 1.053 105 V CA 2.018 64.364 62.300 0.077 0.000 1.027 105 V CB -0.563 31.205 31.823 -0.092 0.000 0.646 105 V HN 0.262 nan 8.190 nan 0.000 0.447 106 E N -0.082 120.172 120.200 0.090 0.000 2.085 106 E HA -0.209 4.136 4.350 -0.008 0.000 0.194 106 E C 2.191 178.771 176.600 -0.034 0.000 0.994 106 E CA 1.613 58.069 56.400 0.093 0.000 0.801 106 E CB -0.258 29.571 29.700 0.214 0.000 0.743 106 E HN 0.572 nan 8.360 nan 0.000 0.453 107 I N 0.852 121.374 120.570 -0.080 0.000 2.179 107 I HA -0.315 3.851 4.170 -0.008 0.000 0.242 107 I C 2.531 178.624 176.117 -0.041 0.000 1.088 107 I CA 0.749 61.956 61.300 -0.154 0.000 1.357 107 I CB -0.311 37.623 38.000 -0.111 0.000 1.051 107 I HN 0.225 nan 8.210 nan 0.000 0.409 108 C N 0.703 120.032 119.300 0.048 0.000 2.413 108 C HA -0.168 4.287 4.460 -0.008 0.000 0.276 108 C C 2.896 177.918 174.990 0.053 0.000 1.248 108 C CA 0.925 59.984 59.018 0.068 0.000 1.742 108 C CB -1.350 26.498 27.740 0.179 0.000 2.017 108 C HN 0.439 nan 8.230 nan 0.000 0.481 109 R N 0.976 121.554 120.500 0.131 0.000 2.075 109 R HA -0.135 4.200 4.340 -0.008 0.000 0.232 109 R C 2.283 178.614 176.300 0.051 0.000 1.126 109 R CA 1.306 57.475 56.100 0.115 0.000 0.963 109 R CB -0.373 30.022 30.300 0.159 0.000 0.858 109 R HN 0.564 nan 8.270 nan 0.000 0.435 110 K N 1.090 121.497 120.400 0.012 0.000 2.148 110 K HA -0.067 4.248 4.320 -0.008 0.000 0.204 110 K C 1.681 178.318 176.600 0.063 0.000 1.050 110 K CA 1.009 57.308 56.287 0.020 0.000 0.942 110 K CB 0.137 32.600 32.500 -0.062 0.000 0.724 110 K HN 0.161 nan 8.250 nan 0.000 0.446 111 L N -0.327 120.918 121.223 0.037 0.000 2.567 111 L HA 0.157 4.492 4.340 -0.008 0.000 0.225 111 L C 0.886 177.778 176.870 0.037 0.000 1.119 111 L CA 0.429 55.298 54.840 0.049 0.000 0.871 111 L CB 0.308 42.356 42.059 -0.018 0.000 1.036 111 L HN 0.515 nan 8.230 nan 0.000 0.459 112 G N 1.769 110.577 108.800 0.013 0.000 2.176 112 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.252 112 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.252 112 G C 0.212 175.078 174.900 -0.057 0.000 1.024 112 G CA 0.664 45.757 45.100 -0.011 0.000 0.755 112 G HN 0.481 nan 8.290 nan 0.000 0.507 113 I N -2.356 118.160 120.570 -0.090 0.000 3.076 113 I HA 0.922 5.087 4.170 -0.008 0.000 0.313 113 I C 0.981 176.966 176.117 -0.221 0.000 1.053 113 I CA -0.952 60.282 61.300 -0.110 0.000 1.048 113 I CB 1.312 39.269 38.000 -0.072 0.000 1.264 113 I HN 0.168 nan 8.210 nan 0.000 0.498 114 G N 0.782 109.498 108.800 -0.139 0.000 2.634 114 G HA2 0.205 4.160 3.960 -0.008 0.000 0.255 114 G HA3 0.205 4.160 3.960 -0.008 0.000 0.255 114 G C -0.658 174.141 174.900 -0.168 0.000 1.205 114 G CA -0.324 44.669 45.100 -0.179 0.000 0.884 114 G HN 0.679 nan 8.290 nan 0.000 0.549 115 Y N -0.437 119.867 120.300 0.006 0.000 2.583 115 Y HA 0.177 4.722 4.550 -0.008 0.000 0.294 115 Y C 2.036 177.960 175.900 0.040 0.000 1.170 115 Y CA -0.365 57.743 58.100 0.013 0.000 1.265 115 Y CB -0.408 38.035 38.460 -0.029 0.000 1.119 115 Y HN 0.625 nan 8.280 nan 0.000 0.522 116 H N -0.642 118.515 119.070 0.145 0.000 2.387 116 H HA -0.174 4.377 4.556 -0.008 0.000 0.299 116 H C 1.982 177.475 175.328 0.275 0.000 1.099 116 H CA 2.182 58.336 56.048 0.177 0.000 1.315 116 H CB -0.231 29.576 29.762 0.077 0.000 1.380 116 H HN 0.354 nan 8.280 nan 0.000 0.513 117 I N 0.565 121.334 120.570 0.332 0.000 2.163 117 I HA -0.141 4.024 4.170 -0.008 0.000 0.240 117 I C -0.449 175.854 176.117 0.310 0.000 1.081 117 I CA 0.760 62.219 61.300 0.265 0.000 1.353 117 I CB -1.195 36.908 38.000 0.173 0.000 1.054 117 I HN 0.240 nan 8.210 nan 0.000 0.407 118 P HA -0.235 nan 4.420 nan 0.000 0.216 118 P C 1.831 179.336 177.300 0.341 0.000 1.150 118 P CA 1.668 64.972 63.100 0.339 0.000 0.837 118 P CB -0.256 31.591 31.700 0.244 0.000 0.786 119 F N 1.646 121.708 119.950 0.187 0.000 2.069 119 F HA -0.151 4.371 4.527 -0.008 0.000 0.298 119 F C 2.337 178.303 175.800 0.276 0.000 1.113 119 F CA 1.989 60.097 58.000 0.181 0.000 1.214 119 F CB -0.969 38.105 39.000 0.124 0.000 0.978 119 F HN -0.076 nan 8.300 nan 0.000 0.474 120 A N 0.201 123.178 122.820 0.261 0.000 1.917 120 A HA -0.263 4.052 4.320 -0.008 0.000 0.219 120 A C 2.133 179.834 177.584 0.196 0.000 1.182 120 A CA 1.768 53.863 52.037 0.097 0.000 0.633 120 A CB -1.681 17.412 19.000 0.154 0.000 0.819 120 A HN 0.599 nan 8.150 nan 0.000 0.448 121 F N 1.080 121.086 119.950 0.093 0.000 2.293 121 F HA 0.070 4.592 4.527 -0.008 0.000 0.300 121 F C 2.353 178.195 175.800 0.069 0.000 1.086 121 F CA 0.481 58.531 58.000 0.083 0.000 1.375 121 F CB -0.646 38.427 39.000 0.122 0.000 1.045 121 F HN 0.242 nan 8.300 nan 0.000 0.516 122 A N -0.175 122.631 122.820 -0.023 0.000 2.024 122 A HA -0.177 4.138 4.320 -0.008 0.000 0.220 122 A C 2.053 179.546 177.584 -0.151 0.000 1.164 122 A CA 1.548 53.476 52.037 -0.182 0.000 0.643 122 A CB -1.457 17.446 19.000 -0.162 0.000 0.806 122 A HN 0.375 nan 8.150 nan 0.000 0.451 123 F N 0.098 119.918 119.950 -0.217 0.000 2.146 123 F HA -0.076 4.446 4.527 -0.008 0.000 0.298 123 F C 2.753 178.511 175.800 -0.070 0.000 1.096 123 F CA 0.925 58.842 58.000 -0.139 0.000 1.275 123 F CB -0.616 38.298 39.000 -0.143 0.000 1.008 123 F HN 0.262 nan 8.300 nan 0.000 0.480 124 A N 0.260 123.156 122.820 0.127 0.000 1.898 124 A HA -0.133 4.182 4.320 -0.008 0.000 0.216 124 A C 2.275 179.832 177.584 -0.045 0.000 1.181 124 A CA 1.543 53.619 52.037 0.066 0.000 0.620 124 A CB -1.076 17.995 19.000 0.118 0.000 0.819 124 A HN 0.364 nan 8.150 nan 0.000 0.442 125 I N -0.438 119.995 120.570 -0.228 0.000 2.208 125 I HA -0.226 3.939 4.170 -0.008 0.000 0.245 125 I C 2.139 178.250 176.117 -0.010 0.000 1.097 125 I CA 0.775 61.962 61.300 -0.189 0.000 1.363 125 I CB -0.274 37.513 38.000 -0.355 0.000 1.051 125 I HN 0.210 nan 8.210 nan 0.000 0.413 126 L N 0.622 121.822 121.223 -0.039 0.000 2.083 126 L HA -0.140 4.196 4.340 -0.008 0.000 0.209 126 L C 2.746 179.660 176.870 0.072 0.000 1.083 126 L CA 2.016 56.873 54.840 0.029 0.000 0.752 126 L CB -1.692 40.344 42.059 -0.039 0.000 0.899 126 L HN 0.207 nan 8.230 nan 0.000 0.433 127 A N -1.391 121.480 122.820 0.084 0.000 1.898 127 A HA -0.280 4.035 4.320 -0.008 0.000 0.216 127 A C 2.294 179.965 177.584 0.145 0.000 1.181 127 A CA 1.462 53.570 52.037 0.118 0.000 0.620 127 A CB -0.915 18.168 19.000 0.139 0.000 0.819 127 A HN 0.476 nan 8.150 nan 0.000 0.442 128 Y N -0.039 120.283 120.300 0.037 0.000 2.181 128 Y HA -0.156 4.390 4.550 -0.007 0.000 0.288 128 Y C 1.847 177.775 175.900 0.047 0.000 1.146 128 Y CA 1.624 59.787 58.100 0.104 0.000 1.164 128 Y CB -0.263 38.255 38.460 0.096 0.000 0.982 128 Y HN 0.180 nan 8.280 nan 0.000 0.515 129 L N 0.091 121.216 121.223 -0.164 0.000 2.093 129 L HA -0.171 4.165 4.340 -0.008 0.000 0.208 129 L C 2.448 178.936 176.870 -0.636 0.000 1.085 129 L CA 2.170 56.688 54.840 -0.537 0.000 0.755 129 L CB -1.510 40.186 42.059 -0.606 0.000 0.904 129 L HN 0.259 nan 8.230 nan 0.000 0.435 130 T N -0.475 113.926 114.554 -0.255 0.000 2.737 130 T HA -0.194 4.151 4.350 -0.008 0.000 0.269 130 T C 1.916 176.651 174.700 0.059 0.000 1.040 130 T CA 1.373 63.494 62.100 0.034 0.000 1.142 130 T CB -0.144 68.821 68.868 0.162 0.000 0.861 130 T HN 0.229 nan 8.240 nan 0.000 0.456 131 L N -0.386 120.867 121.223 0.049 0.000 2.354 131 L HA 0.162 4.497 4.340 -0.008 0.000 0.212 131 L C 2.214 179.165 176.870 0.136 0.000 1.091 131 L CA 0.456 55.408 54.840 0.186 0.000 0.828 131 L CB 0.084 42.325 42.059 0.304 0.000 0.973 131 L HN 0.109 nan 8.230 nan 0.000 0.461 132 V N -1.126 118.749 119.914 -0.066 0.000 3.570 132 V HA 0.043 4.158 4.120 -0.008 0.000 0.257 132 V C 1.306 177.490 176.094 0.150 0.000 1.272 132 V CA 0.578 62.846 62.300 -0.054 0.000 1.079 132 V CB 1.437 32.910 31.823 -0.584 0.000 0.829 132 V HN 0.251 nan 8.190 nan 0.000 0.454 133 L N -2.254 118.960 121.223 -0.015 0.000 2.920 133 L HA 0.360 4.695 4.340 -0.008 0.000 0.168 133 L C 1.851 178.790 176.870 0.115 0.000 1.141 133 L CA 1.298 56.195 54.840 0.095 0.000 0.859 133 L CB -0.489 41.487 42.059 -0.138 0.000 1.398 133 L HN 0.140 nan 8.230 nan 0.000 0.517 134 F N 0.950 120.957 119.950 0.095 0.000 2.075 134 F HA -0.037 4.485 4.527 -0.008 0.000 0.297 134 F C 2.840 178.669 175.800 0.049 0.000 1.113 134 F CA 1.830 59.864 58.000 0.057 0.000 1.218 134 F CB -1.137 37.883 39.000 0.034 0.000 0.984 134 F HN 0.105 nan 8.300 nan 0.000 0.472 135 R N 0.384 121.022 120.500 0.229 0.000 2.062 135 R HA -0.112 4.223 4.340 -0.008 0.000 0.231 135 R C -0.486 175.889 176.300 0.125 0.000 1.136 135 R CA 1.589 57.787 56.100 0.162 0.000 0.948 135 R CB -1.483 28.924 30.300 0.178 0.000 0.845 135 R HN 0.124 nan 8.270 nan 0.000 0.430 136 P HA -0.170 nan 4.420 nan 0.000 0.217 136 P C 1.323 178.579 177.300 -0.074 0.000 1.151 136 P CA 1.155 64.326 63.100 0.119 0.000 0.849 136 P CB 0.030 31.826 31.700 0.161 0.000 0.787 137 V N -1.286 118.564 119.914 -0.106 0.000 2.307 137 V HA -0.237 3.878 4.120 -0.008 0.000 0.245 137 V C 2.403 178.469 176.094 -0.046 0.000 1.045 137 V CA 1.838 64.043 62.300 -0.159 0.000 1.024 137 V CB -0.993 30.798 31.823 -0.054 0.000 0.651 137 V HN 0.095 nan 8.190 nan 0.000 0.449 138 M N -1.285 118.327 119.600 0.021 0.000 2.213 138 M HA -0.190 4.285 4.480 -0.008 0.000 0.263 138 M C 2.033 178.350 176.300 0.029 0.000 1.062 138 M CA 1.913 57.231 55.300 0.030 0.000 1.105 138 M CB -0.253 32.373 32.600 0.043 0.000 1.385 138 M HN 0.278 nan 8.290 nan 0.000 0.417 139 M N -1.109 118.503 119.600 0.020 0.000 2.556 139 M HA 0.138 4.613 4.480 -0.008 0.000 0.245 139 M C 1.101 177.486 176.300 0.143 0.000 1.128 139 M CA 0.587 55.898 55.300 0.018 0.000 1.069 139 M CB 0.186 32.633 32.600 -0.255 0.000 1.469 139 M HN 0.516 nan 8.290 nan 0.000 0.494 140 G N 1.371 110.211 108.800 0.067 0.000 2.147 140 G HA2 -0.119 3.836 3.960 -0.008 0.000 0.244 140 G HA3 -0.119 3.836 3.960 -0.008 0.000 0.244 140 G C -0.086 174.808 174.900 -0.010 0.000 1.005 140 G CA 0.145 45.255 45.100 0.016 0.000 0.713 140 G HN 0.769 nan 8.290 nan 0.000 0.515 141 A N -1.925 120.898 122.820 0.005 0.000 2.555 141 A HA 0.610 4.925 4.320 -0.008 0.000 0.297 141 A C 0.182 177.688 177.584 -0.130 0.000 1.060 141 A CA 0.110 52.072 52.037 -0.124 0.000 0.710 141 A CB 0.185 19.084 19.000 -0.168 0.000 1.282 141 A HN 0.635 nan 8.150 nan 0.000 0.399 142 W N 1.609 122.895 121.300 -0.024 0.000 2.519 142 W HA 0.126 4.782 4.660 -0.007 0.000 0.266 142 W C 2.000 178.330 176.519 -0.315 0.000 1.253 142 W CA 1.000 58.268 57.345 -0.127 0.000 1.274 142 W CB 0.352 29.726 29.460 -0.142 0.000 1.114 142 W HN 0.888 nan 8.180 nan 0.000 0.596 143 G N -0.860 107.862 108.800 -0.129 0.000 2.679 143 G HA2 -0.236 3.720 3.960 -0.008 0.000 0.212 143 G HA3 -0.236 3.720 3.960 -0.008 0.000 0.212 143 G C 0.875 175.697 174.900 -0.130 0.000 1.137 143 G CA 0.394 45.358 45.100 -0.225 0.000 0.787 143 G HN 0.250 nan 8.290 nan 0.000 0.534 144 Y N 1.139 121.488 120.300 0.081 0.000 2.395 144 Y HA 0.359 4.904 4.550 -0.007 0.000 0.293 144 Y C 2.280 178.385 175.900 0.341 0.000 1.123 144 Y CA -0.556 57.677 58.100 0.221 0.000 1.227 144 Y CB -0.478 38.096 38.460 0.189 0.000 1.012 144 Y HN 0.229 nan 8.280 nan 0.000 0.552 145 A N 0.904 123.851 122.820 0.213 0.000 2.455 145 A HA 0.262 4.577 4.320 -0.008 0.000 0.244 145 A C -0.034 177.382 177.584 -0.281 0.000 1.099 145 A CA -0.404 51.642 52.037 0.015 0.000 0.786 145 A CB -0.622 18.302 19.000 -0.127 0.000 1.051 145 A HN 0.295 nan 8.150 nan 0.000 0.508 146 F N -0.541 118.950 119.950 -0.765 0.000 2.375 146 F HA 0.641 5.163 4.527 -0.008 0.000 0.333 146 F C -2.375 173.172 175.800 -0.422 0.000 1.104 146 F CA -3.324 54.006 58.000 -1.116 0.000 1.149 146 F CB -0.020 38.161 39.000 -1.365 0.000 1.190 146 F HN 0.254 nan 8.300 nan 0.000 0.533 147 P HA 0.040 nan 4.420 nan 0.000 0.274 147 P C -1.382 175.934 177.300 0.028 0.000 1.231 147 P CA -0.087 62.844 63.100 -0.281 0.000 0.790 147 P CB 0.418 31.842 31.700 -0.460 0.000 0.951 148 Y N 1.116 121.396 120.300 -0.033 0.000 2.714 148 Y HA 0.559 5.104 4.550 -0.008 0.000 0.333 148 Y C 1.279 177.111 175.900 -0.113 0.000 1.220 148 Y CA -0.645 57.422 58.100 -0.056 0.000 1.513 148 Y CB -0.116 38.289 38.460 -0.092 0.000 1.435 148 Y HN 0.423 nan 8.280 nan 0.000 0.489 149 G N 0.905 109.737 108.800 0.054 0.000 2.733 149 G HA2 0.423 4.379 3.960 -0.008 0.000 0.297 149 G HA3 0.423 4.379 3.960 -0.008 0.000 0.297 149 G C 0.298 175.228 174.900 0.050 0.000 1.422 149 G CA -0.731 44.380 45.100 0.018 0.000 0.942 149 G HN 0.434 nan 8.290 nan 0.000 0.510 150 I N -0.379 120.182 120.570 -0.014 0.000 2.163 150 I HA -0.167 3.999 4.170 -0.008 0.000 0.243 150 I C 1.963 177.952 176.117 -0.214 0.000 1.085 150 I CA 1.716 62.904 61.300 -0.187 0.000 1.347 150 I CB 0.033 37.823 38.000 -0.350 0.000 1.044 150 I HN 0.654 nan 8.210 nan 0.000 0.408 151 W N -0.087 121.325 121.300 0.187 0.000 2.683 151 W HA -0.036 4.619 4.660 -0.009 0.000 0.267 151 W C 2.863 179.475 176.519 0.155 0.000 1.243 151 W CA 0.918 58.349 57.345 0.143 0.000 1.380 151 W CB -0.713 28.805 29.460 0.097 0.000 1.063 151 W HN 0.094 nan 8.180 nan 0.000 0.599 152 T N -1.618 113.142 114.554 0.343 0.000 2.788 152 T HA -0.320 4.025 4.350 -0.008 0.000 0.268 152 T C 1.740 176.623 174.700 0.304 0.000 1.044 152 T CA 1.749 64.012 62.100 0.272 0.000 1.139 152 T CB -0.916 68.033 68.868 0.135 0.000 0.867 152 T HN 0.362 nan 8.240 nan 0.000 0.454 153 H N 2.032 121.198 119.070 0.161 0.000 2.489 153 H HA 0.091 4.642 4.556 -0.008 0.000 0.293 153 H C 2.005 177.480 175.328 0.246 0.000 1.066 153 H CA 0.981 57.152 56.048 0.206 0.000 1.305 153 H CB -0.678 29.179 29.762 0.158 0.000 1.386 153 H HN 0.390 nan 8.280 nan 0.000 0.551 154 L N 0.635 121.786 121.223 -0.121 0.000 2.072 154 L HA -0.102 4.233 4.340 -0.008 0.000 0.205 154 L C 2.114 179.051 176.870 0.111 0.000 1.079 154 L CA 1.207 55.997 54.840 -0.083 0.000 0.752 154 L CB -0.393 41.650 42.059 -0.027 0.000 0.906 154 L HN 0.139 nan 8.230 nan 0.000 0.436 155 D N -0.278 120.241 120.400 0.198 0.000 2.149 155 D HA -0.257 4.379 4.640 -0.008 0.000 0.198 155 D C 1.757 178.193 176.300 0.226 0.000 0.990 155 D CA 1.228 55.352 54.000 0.206 0.000 0.839 155 D CB -0.341 40.597 40.800 0.229 0.000 0.948 155 D HN 0.444 nan 8.370 nan 0.000 0.460 156 W N 1.515 122.880 121.300 0.107 0.000 2.363 156 W HA -0.204 4.453 4.660 -0.005 0.000 0.296 156 W C 2.007 178.557 176.519 0.050 0.000 1.212 156 W CA 1.178 58.592 57.345 0.116 0.000 1.260 156 W CB -0.135 29.435 29.460 0.183 0.000 1.131 156 W HN -0.225 nan 8.180 nan 0.000 0.530 157 V N -0.083 119.937 119.914 0.176 0.000 2.343 157 V HA -0.309 3.806 4.120 -0.008 0.000 0.247 157 V C 2.442 178.362 176.094 -0.291 0.000 1.051 157 V CA 2.109 64.328 62.300 -0.135 0.000 1.036 157 V CB -1.329 30.485 31.823 -0.014 0.000 0.654 157 V HN 0.249 nan 8.190 nan 0.000 0.451 158 S N 0.212 115.841 115.700 -0.118 0.000 2.343 158 S HA -0.201 4.264 4.470 -0.008 0.000 0.219 158 S C 1.975 176.562 174.600 -0.022 0.000 1.033 158 S CA 1.756 59.923 58.200 -0.055 0.000 1.014 158 S CB -0.453 62.814 63.200 0.112 0.000 0.915 158 S HN 0.664 nan 8.310 nan 0.000 0.435 159 N N 1.072 119.762 118.700 -0.017 0.000 2.037 159 N HA -0.108 4.627 4.740 -0.008 0.000 0.196 159 N C 1.837 177.272 175.510 -0.125 0.000 1.034 159 N CA 2.030 55.066 53.050 -0.025 0.000 0.861 159 N CB -1.396 37.082 38.487 -0.015 0.000 1.039 159 N HN 0.422 nan 8.380 nan 0.000 0.427 160 T N 0.177 114.506 114.554 -0.375 0.000 2.746 160 T HA -0.067 4.278 4.350 -0.008 0.000 0.267 160 T C 1.969 176.558 174.700 -0.185 0.000 1.039 160 T CA 1.464 63.337 62.100 -0.378 0.000 1.142 160 T CB -0.780 67.538 68.868 -0.916 0.000 0.866 160 T HN 0.442 nan 8.240 nan 0.000 0.444 161 G N 0.028 108.572 108.800 -0.426 0.000 2.421 161 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.216 161 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.216 161 G C 1.263 176.163 174.900 0.000 0.000 1.171 161 G CA 0.458 45.284 45.100 -0.456 0.000 0.775 161 G HN 0.440 nan 8.290 nan 0.000 0.543 162 Y N 1.532 121.853 120.300 0.034 0.000 2.293 162 Y HA -0.042 4.502 4.550 -0.010 0.000 0.291 162 Y C 3.271 179.206 175.900 0.057 0.000 1.137 162 Y CA 1.186 59.325 58.100 0.065 0.000 1.202 162 Y CB -0.850 37.618 38.460 0.014 0.000 0.990 162 Y HN 0.121 nan 8.280 nan 0.000 0.537 163 T N -0.758 113.864 114.554 0.113 0.000 2.751 163 T HA -0.281 4.064 4.350 -0.008 0.000 0.268 163 T C 0.704 175.241 174.700 -0.272 0.000 1.045 163 T CA 1.852 63.866 62.100 -0.144 0.000 1.142 163 T CB -0.565 68.090 68.868 -0.355 0.000 0.851 163 T HN 0.391 nan 8.240 nan 0.000 0.474 164 Y N 0.668 121.135 120.300 0.279 0.000 2.708 164 Y HA 0.457 5.001 4.550 -0.011 0.000 0.287 164 Y C 1.627 177.735 175.900 0.346 0.000 1.145 164 Y CA -0.244 58.045 58.100 0.314 0.000 1.249 164 Y CB -0.146 38.583 38.460 0.449 0.000 1.152 164 Y HN 0.357 nan 8.280 nan 0.000 0.532 165 G N 1.088 110.108 108.800 0.366 0.000 2.527 165 G HA2 -0.350 3.606 3.960 -0.008 0.000 0.262 165 G HA3 -0.350 3.606 3.960 -0.008 0.000 0.262 165 G C -0.378 174.767 174.900 0.408 0.000 1.153 165 G CA -0.178 45.135 45.100 0.354 0.000 0.954 165 G HN 0.355 nan 8.290 nan 0.000 0.552 166 N N 1.154 120.090 118.700 0.394 0.000 2.420 166 N HA 0.479 5.214 4.740 -0.008 0.000 0.249 166 N C 0.856 176.555 175.510 0.315 0.000 1.033 166 N CA -0.405 52.842 53.050 0.328 0.000 0.944 166 N CB 0.369 39.130 38.487 0.457 0.000 1.113 166 N HN 0.363 nan 8.380 nan 0.000 0.502 167 F N 2.903 122.793 119.950 -0.101 0.000 2.250 167 F HA -0.129 4.394 4.527 -0.005 0.000 0.301 167 F C 1.732 177.296 175.800 -0.393 0.000 1.077 167 F CA 1.322 59.169 58.000 -0.256 0.000 1.348 167 F CB -0.119 38.592 39.000 -0.482 0.000 1.040 167 F HN 0.747 nan 8.300 nan 0.000 0.509 168 H N -2.767 116.253 119.070 -0.084 0.000 2.472 168 H HA -0.279 4.272 4.556 -0.009 0.000 0.296 168 H C 1.503 176.654 175.328 -0.294 0.000 1.120 168 H CA 1.684 57.639 56.048 -0.154 0.000 1.250 168 H CB -0.273 29.357 29.762 -0.220 0.000 1.366 168 H HN 0.320 nan 8.280 nan 0.000 0.524 169 Y N 0.207 120.540 120.300 0.055 0.000 2.519 169 Y HA -0.049 4.501 4.550 -0.000 0.000 0.287 169 Y C 1.219 177.124 175.900 0.008 0.000 1.128 169 Y CA -0.145 58.057 58.100 0.171 0.000 1.282 169 Y CB 0.054 38.732 38.460 0.362 0.000 1.027 169 Y HN 0.151 nan 8.280 nan 0.000 0.551 170 N N 2.803 121.114 118.700 -0.649 0.000 2.414 170 N HA -0.049 4.686 4.740 -0.008 0.000 0.268 170 N C -1.891 173.062 175.510 -0.929 0.000 1.286 170 N CA -1.219 50.791 53.050 -1.732 0.000 0.896 170 N CB 1.001 37.986 38.487 -2.503 0.000 1.093 170 N HN 0.064 nan 8.380 nan 0.000 0.480 171 P HA -0.007 nan 4.420 nan 0.000 0.225 171 P C 0.567 177.599 177.300 -0.447 0.000 1.156 171 P CA 0.662 63.428 63.100 -0.557 0.000 0.787 171 P CB 0.177 31.252 31.700 -1.043 0.000 0.802 172 A N -0.804 121.704 122.820 -0.520 0.000 2.072 172 A HA -0.146 4.169 4.320 -0.008 0.000 0.216 172 A C 2.294 179.804 177.584 -0.123 0.000 1.156 172 A CA 0.764 52.668 52.037 -0.221 0.000 0.701 172 A CB -1.622 17.290 19.000 -0.148 0.000 0.816 172 A HN 0.190 nan 8.150 nan 0.000 0.458 173 H N -0.316 118.558 119.070 -0.328 0.000 2.395 173 H HA 0.012 4.564 4.556 -0.007 0.000 0.299 173 H C 1.899 177.124 175.328 -0.171 0.000 1.070 173 H CA 1.714 57.649 56.048 -0.189 0.000 1.356 173 H CB -0.064 29.549 29.762 -0.248 0.000 1.401 173 H HN 0.452 nan 8.280 nan 0.000 0.524 174 M N 0.045 119.575 119.600 -0.117 0.000 2.086 174 M HA -0.162 4.313 4.480 -0.008 0.000 0.261 174 M C 2.550 178.709 176.300 -0.236 0.000 1.067 174 M CA 1.496 56.694 55.300 -0.170 0.000 1.116 174 M CB -0.225 32.297 32.600 -0.130 0.000 1.348 174 M HN 0.190 nan 8.290 nan 0.000 0.407 175 I N 0.263 120.676 120.570 -0.262 0.000 2.163 175 I HA -0.271 3.895 4.170 -0.008 0.000 0.243 175 I C 2.764 178.755 176.117 -0.210 0.000 1.085 175 I CA 1.332 62.404 61.300 -0.380 0.000 1.347 175 I CB -0.695 36.893 38.000 -0.686 0.000 1.044 175 I HN 0.260 nan 8.210 nan 0.000 0.408 176 A N 1.132 123.920 122.820 -0.054 0.000 1.883 176 A HA -0.210 4.105 4.320 -0.008 0.000 0.217 176 A C 2.346 179.975 177.584 0.075 0.000 1.186 176 A CA 1.754 53.863 52.037 0.120 0.000 0.624 176 A CB -0.961 18.131 19.000 0.153 0.000 0.822 176 A HN 0.394 nan 8.150 nan 0.000 0.444 177 I N -0.045 120.432 120.570 -0.154 0.000 2.163 177 I HA -0.270 3.896 4.170 -0.008 0.000 0.243 177 I C 2.707 178.551 176.117 -0.454 0.000 1.085 177 I CA 1.618 62.684 61.300 -0.390 0.000 1.347 177 I CB -0.352 37.272 38.000 -0.627 0.000 1.044 177 I HN 0.267 nan 8.210 nan 0.000 0.408 178 S N 0.651 116.139 115.700 -0.355 0.000 2.370 178 S HA -0.166 4.299 4.470 -0.008 0.000 0.226 178 S C 1.834 176.283 174.600 -0.251 0.000 1.033 178 S CA 1.430 59.443 58.200 -0.311 0.000 1.011 178 S CB -0.457 62.502 63.200 -0.402 0.000 0.852 178 S HN 0.248 nan 8.310 nan 0.000 0.457 179 F N 0.951 120.815 119.950 -0.144 0.000 2.095 179 F HA -0.039 4.483 4.527 -0.008 0.000 0.298 179 F C 1.968 177.709 175.800 -0.098 0.000 1.104 179 F CA 0.812 58.731 58.000 -0.134 0.000 1.232 179 F CB -0.929 37.959 39.000 -0.187 0.000 0.987 179 F HN 0.122 nan 8.300 nan 0.000 0.475 180 F N -1.001 119.002 119.950 0.088 0.000 2.095 180 F HA -0.236 4.286 4.527 -0.009 0.000 0.298 180 F C 2.311 178.219 175.800 0.181 0.000 1.104 180 F CA 1.266 59.306 58.000 0.066 0.000 1.232 180 F CB -0.994 37.979 39.000 -0.044 0.000 0.987 180 F HN -0.124 nan 8.300 nan 0.000 0.475 181 F N 0.132 120.195 119.950 0.188 0.000 2.113 181 F HA -0.133 4.390 4.527 -0.008 0.000 0.297 181 F C 2.620 178.458 175.800 0.064 0.000 1.103 181 F CA 1.455 59.508 58.000 0.087 0.000 1.248 181 F CB -1.825 37.188 39.000 0.022 0.000 0.999 181 F HN -0.122 nan 8.300 nan 0.000 0.475 182 T N -0.173 114.520 114.554 0.232 0.000 2.720 182 T HA -0.249 4.096 4.350 -0.008 0.000 0.268 182 T C 1.790 176.573 174.700 0.139 0.000 1.037 182 T CA 1.681 63.861 62.100 0.133 0.000 1.144 182 T CB -0.600 68.296 68.868 0.047 0.000 0.864 182 T HN 0.193 nan 8.240 nan 0.000 0.444 183 N N 1.364 120.161 118.700 0.162 0.000 2.061 183 N HA -0.120 4.616 4.740 -0.008 0.000 0.193 183 N C 1.920 177.511 175.510 0.135 0.000 1.030 183 N CA 1.625 54.755 53.050 0.133 0.000 0.856 183 N CB -0.423 38.136 38.487 0.120 0.000 1.023 183 N HN 0.365 nan 8.380 nan 0.000 0.424 184 A N 0.049 122.973 122.820 0.173 0.000 1.933 184 A HA -0.061 4.254 4.320 -0.008 0.000 0.218 184 A C 2.120 179.768 177.584 0.107 0.000 1.175 184 A CA 1.294 53.416 52.037 0.141 0.000 0.628 184 A CB -0.820 18.274 19.000 0.156 0.000 0.814 184 A HN 0.446 nan 8.150 nan 0.000 0.444 185 L N -0.173 121.116 121.223 0.110 0.000 2.027 185 L HA -0.007 4.328 4.340 -0.008 0.000 0.206 185 L C 2.538 179.468 176.870 0.100 0.000 1.074 185 L CA 2.417 57.313 54.840 0.093 0.000 0.745 185 L CB -0.981 41.133 42.059 0.092 0.000 0.898 185 L HN 0.281 nan 8.230 nan 0.000 0.433 186 A N -0.578 122.297 122.820 0.092 0.000 1.933 186 A HA -0.162 4.154 4.320 -0.008 0.000 0.218 186 A C 2.251 179.881 177.584 0.076 0.000 1.175 186 A CA 1.835 53.913 52.037 0.068 0.000 0.628 186 A CB -1.004 18.018 19.000 0.037 0.000 0.814 186 A HN 0.518 nan 8.150 nan 0.000 0.444 187 L N -0.218 121.056 121.223 0.085 0.000 2.017 187 L HA -0.049 4.287 4.340 -0.008 0.000 0.208 187 L C 2.727 179.654 176.870 0.094 0.000 1.073 187 L CA 2.155 57.054 54.840 0.099 0.000 0.745 187 L CB -0.883 41.231 42.059 0.092 0.000 0.894 187 L HN 0.347 nan 8.230 nan 0.000 0.432 188 A N -0.670 122.199 122.820 0.081 0.000 1.865 188 A HA -0.204 4.111 4.320 -0.008 0.000 0.217 188 A C 2.145 179.774 177.584 0.076 0.000 1.191 188 A CA 2.051 54.128 52.037 0.066 0.000 0.623 188 A CB -0.962 18.076 19.000 0.063 0.000 0.826 188 A HN 0.413 nan 8.150 nan 0.000 0.444 189 L N -0.813 120.478 121.223 0.112 0.000 2.046 189 L HA -0.147 4.188 4.340 -0.008 0.000 0.208 189 L C 2.366 179.300 176.870 0.106 0.000 1.077 189 L CA 2.450 57.385 54.840 0.159 0.000 0.747 189 L CB -1.614 40.577 42.059 0.220 0.000 0.896 189 L HN 0.712 nan 8.230 nan 0.000 0.432 190 H N -0.658 118.396 119.070 -0.028 0.000 2.321 190 H HA -0.075 4.477 4.556 -0.008 0.000 0.300 190 H C 2.098 177.401 175.328 -0.040 0.000 1.087 190 H CA 1.761 57.761 56.048 -0.079 0.000 1.319 190 H CB -0.418 29.266 29.762 -0.130 0.000 1.379 190 H HN 0.251 nan 8.280 nan 0.000 0.501 191 G N 0.133 108.823 108.800 -0.184 0.000 2.446 191 G HA2 -0.298 3.657 3.960 -0.008 0.000 0.217 191 G HA3 -0.298 3.657 3.960 -0.008 0.000 0.217 191 G C 1.955 176.764 174.900 -0.151 0.000 1.168 191 G CA 1.336 46.321 45.100 -0.192 0.000 0.771 191 G HN 0.647 nan 8.290 nan 0.000 0.551 192 A N 0.389 123.161 122.820 -0.080 0.000 1.865 192 A HA -0.012 4.304 4.320 -0.008 0.000 0.217 192 A C 2.402 179.919 177.584 -0.111 0.000 1.191 192 A CA 1.857 53.854 52.037 -0.068 0.000 0.623 192 A CB -0.580 18.415 19.000 -0.009 0.000 0.826 192 A HN 0.439 nan 8.150 nan 0.000 0.444 193 L N -0.160 121.009 121.223 -0.090 0.000 1.994 193 L HA -0.118 4.218 4.340 -0.008 0.000 0.208 193 L C 2.465 179.259 176.870 -0.127 0.000 1.071 193 L CA 2.023 56.807 54.840 -0.093 0.000 0.745 193 L CB -0.525 41.548 42.059 0.025 0.000 0.892 193 L HN 0.169 nan 8.230 nan 0.000 0.431 194 V N -0.771 119.036 119.914 -0.178 0.000 2.343 194 V HA -0.254 3.861 4.120 -0.008 0.000 0.247 194 V C 2.447 178.468 176.094 -0.122 0.000 1.051 194 V CA 1.295 63.503 62.300 -0.153 0.000 1.036 194 V CB -0.587 31.097 31.823 -0.231 0.000 0.654 194 V HN 0.334 nan 8.190 nan 0.000 0.451 195 L N 0.815 121.960 121.223 -0.130 0.000 2.156 195 L HA -0.047 4.288 4.340 -0.008 0.000 0.208 195 L C 2.710 179.519 176.870 -0.102 0.000 1.095 195 L CA 2.235 57.014 54.840 -0.101 0.000 0.770 195 L CB -1.196 40.809 42.059 -0.091 0.000 0.914 195 L HN 0.585 nan 8.230 nan 0.000 0.439 196 S N -1.136 114.487 115.700 -0.129 0.000 2.447 196 S HA -0.047 4.418 4.470 -0.008 0.000 0.233 196 S C 1.986 176.502 174.600 -0.142 0.000 1.006 196 S CA 0.777 58.887 58.200 -0.151 0.000 0.957 196 S CB -0.202 62.857 63.200 -0.235 0.000 0.773 196 S HN 0.298 nan 8.310 nan 0.000 0.507 197 A N 1.612 124.360 122.820 -0.121 0.000 1.887 197 A HA 0.646 4.962 4.320 -0.008 0.000 0.212 197 A C 2.458 179.985 177.584 -0.095 0.000 1.198 197 A CA 0.931 52.905 52.037 -0.105 0.000 0.628 197 A CB -1.268 17.695 19.000 -0.060 0.000 0.847 197 A HN 0.790 nan 8.150 nan 0.000 0.449 198 A N -0.004 122.770 122.820 -0.077 0.000 2.015 198 A HA -0.024 4.292 4.320 -0.008 0.000 0.219 198 A C 0.812 178.357 177.584 -0.065 0.000 1.163 198 A CA 0.892 52.891 52.037 -0.063 0.000 0.646 198 A CB -0.239 18.729 19.000 -0.054 0.000 0.806 198 A HN 0.503 nan 8.150 nan 0.000 0.448 199 N N 0.899 119.556 118.700 -0.072 0.000 2.904 199 N HA 0.272 5.008 4.740 -0.008 0.000 0.257 199 N C -2.983 172.482 175.510 -0.074 0.000 1.363 199 N CA -0.889 52.123 53.050 -0.064 0.000 0.856 199 N CB 1.374 39.827 38.487 -0.056 0.000 1.166 199 N HN 0.335 nan 8.380 nan 0.000 0.499 200 P HA 0.186 nan 4.420 nan 0.000 0.293 200 P C 0.054 177.314 177.300 -0.066 0.000 1.304 200 P CA -0.350 62.696 63.100 -0.090 0.000 0.767 200 P CB 1.329 32.963 31.700 -0.111 0.000 1.247 201 E N -0.041 120.123 120.200 -0.060 0.000 2.467 201 E HA -0.042 4.303 4.350 -0.008 0.000 0.264 201 E C 0.119 176.697 176.600 -0.037 0.000 1.020 201 E CA 0.380 56.755 56.400 -0.041 0.000 0.945 201 E CB 0.177 29.858 29.700 -0.031 0.000 0.942 201 E HN 0.200 nan 8.360 nan 0.000 0.449 202 K N 0.774 121.157 120.400 -0.029 0.000 2.561 202 K HA -0.035 4.280 4.320 -0.008 0.000 0.280 202 K C 0.814 177.402 176.600 -0.021 0.000 0.975 202 K CA 0.951 57.224 56.287 -0.024 0.000 1.024 202 K CB 0.152 32.641 32.500 -0.018 0.000 0.883 202 K HN 0.845 nan 8.250 nan 0.000 0.496 203 G N 1.874 110.662 108.800 -0.020 0.000 2.147 203 G HA2 -0.245 3.710 3.960 -0.008 0.000 0.244 203 G HA3 -0.245 3.710 3.960 -0.008 0.000 0.244 203 G C -0.374 174.514 174.900 -0.020 0.000 1.005 203 G CA 0.066 45.156 45.100 -0.017 0.000 0.713 203 G HN 0.430 nan 8.290 nan 0.000 0.515 204 K N 0.338 120.721 120.400 -0.029 0.000 2.371 204 K HA 0.398 4.714 4.320 -0.008 0.000 0.251 204 K C 0.232 176.805 176.600 -0.045 0.000 0.934 204 K CA -0.777 55.487 56.287 -0.038 0.000 0.798 204 K CB 1.891 34.360 32.500 -0.052 0.000 1.204 204 K HN 0.436 nan 8.250 nan 0.000 0.427 205 E N 1.628 121.801 120.200 -0.045 0.000 2.398 205 E HA 0.048 4.393 4.350 -0.008 0.000 0.263 205 E C 0.258 176.810 176.600 -0.079 0.000 1.046 205 E CA -0.143 56.227 56.400 -0.049 0.000 0.908 205 E CB 0.557 30.236 29.700 -0.034 0.000 0.963 205 E HN 0.359 nan 8.360 nan 0.000 0.431 206 M N 2.566 122.124 119.600 -0.069 0.000 2.226 206 M HA -0.124 4.351 4.480 -0.008 0.000 0.377 206 M C -0.226 175.997 176.300 -0.129 0.000 1.309 206 M CA 0.467 55.717 55.300 -0.084 0.000 0.874 206 M CB 0.317 32.886 32.600 -0.052 0.000 1.902 206 M HN 0.297 nan 8.290 nan 0.000 0.485 207 R N 2.711 123.093 120.500 -0.196 0.000 2.637 207 R HA 0.409 4.745 4.340 -0.008 0.000 0.269 207 R C 0.177 176.432 176.300 -0.076 0.000 1.089 207 R CA -0.273 55.619 56.100 -0.347 0.000 1.177 207 R CB 0.280 30.332 30.300 -0.413 0.000 1.091 207 R HN 0.787 nan 8.270 nan 0.000 0.540 208 T N -2.502 112.139 114.554 0.145 0.000 2.937 208 T HA 0.417 4.762 4.350 -0.008 0.000 0.283 208 T C -1.839 172.963 174.700 0.170 0.000 1.012 208 T CA -1.926 60.279 62.100 0.176 0.000 0.997 208 T CB 1.603 70.601 68.868 0.217 0.000 1.136 208 T HN 0.213 nan 8.240 nan 0.000 0.551 209 P HA -0.029 nan 4.420 nan 0.000 0.219 209 P C 0.767 178.116 177.300 0.081 0.000 1.146 209 P CA 0.913 64.061 63.100 0.080 0.000 0.808 209 P CB -0.088 31.642 31.700 0.049 0.000 0.779 210 D N -1.641 118.797 120.400 0.063 0.000 2.182 210 D HA -0.179 4.457 4.640 -0.008 0.000 0.201 210 D C 1.873 178.165 176.300 -0.014 0.000 0.986 210 D CA 1.099 55.096 54.000 -0.006 0.000 0.847 210 D CB -0.823 39.930 40.800 -0.079 0.000 0.942 210 D HN 0.397 nan 8.370 nan 0.000 0.467 211 H N 0.709 119.808 119.070 0.049 0.000 2.389 211 H HA 0.000 4.552 4.556 -0.008 0.000 0.299 211 H C 1.864 177.263 175.328 0.119 0.000 1.081 211 H CA 0.934 57.025 56.048 0.071 0.000 1.345 211 H CB 0.258 30.046 29.762 0.044 0.000 1.393 211 H HN 0.354 nan 8.280 nan 0.000 0.520 212 E N 0.642 120.973 120.200 0.219 0.000 2.051 212 E HA -0.138 4.207 4.350 -0.008 0.000 0.192 212 E C 1.822 178.570 176.600 0.247 0.000 0.991 212 E CA 0.910 57.436 56.400 0.209 0.000 0.799 212 E CB 0.121 29.893 29.700 0.121 0.000 0.748 212 E HN 0.393 nan 8.360 nan 0.000 0.449 213 D N 0.230 120.714 120.400 0.140 0.000 2.097 213 D HA -0.118 4.517 4.640 -0.008 0.000 0.195 213 D C 2.045 178.415 176.300 0.116 0.000 0.989 213 D CA 1.433 55.488 54.000 0.093 0.000 0.827 213 D CB -0.404 40.409 40.800 0.021 0.000 0.966 213 D HN 0.113 nan 8.370 nan 0.000 0.456 214 T N 0.760 115.375 114.554 0.101 0.000 2.720 214 T HA -0.181 4.164 4.350 -0.008 0.000 0.268 214 T C 1.750 176.520 174.700 0.116 0.000 1.037 214 T CA 0.899 63.043 62.100 0.074 0.000 1.144 214 T CB -0.514 68.375 68.868 0.035 0.000 0.864 214 T HN 0.157 nan 8.240 nan 0.000 0.444 215 F N 0.854 120.851 119.950 0.078 0.000 2.102 215 F HA -0.011 4.512 4.527 -0.008 0.000 0.298 215 F C 1.851 177.669 175.800 0.031 0.000 1.105 215 F CA 0.980 59.018 58.000 0.064 0.000 1.239 215 F CB -0.487 38.575 39.000 0.103 0.000 0.991 215 F HN 0.072 nan 8.300 nan 0.000 0.474 216 F N 0.702 120.641 119.950 -0.018 0.000 2.186 216 F HA -0.050 4.472 4.527 -0.008 0.000 0.299 216 F C 2.551 178.252 175.800 -0.164 0.000 1.090 216 F CA 1.380 59.297 58.000 -0.139 0.000 1.307 216 F CB -0.469 38.542 39.000 0.019 0.000 1.019 216 F HN -0.185 nan 8.300 nan 0.000 0.489 217 R N 0.471 120.983 120.500 0.019 0.000 2.080 217 R HA -0.174 4.161 4.340 -0.008 0.000 0.236 217 R C 1.938 178.175 176.300 -0.106 0.000 1.137 217 R CA 1.951 58.040 56.100 -0.018 0.000 0.943 217 R CB -0.643 29.661 30.300 0.007 0.000 0.846 217 R HN 0.129 nan 8.270 nan 0.000 0.431 218 D N -0.065 120.239 120.400 -0.160 0.000 2.123 218 D HA -0.171 4.464 4.640 -0.008 0.000 0.196 218 D C 1.725 177.852 176.300 -0.289 0.000 0.992 218 D CA 0.976 54.861 54.000 -0.193 0.000 0.833 218 D CB -0.178 40.516 40.800 -0.177 0.000 0.954 218 D HN 0.069 nan 8.370 nan 0.000 0.455 219 L N -0.400 120.520 121.223 -0.506 0.000 2.044 219 L HA -0.032 4.304 4.340 -0.008 0.000 0.205 219 L C 1.858 178.508 176.870 -0.367 0.000 1.075 219 L CA 1.420 55.916 54.840 -0.572 0.000 0.747 219 L CB 0.079 41.516 42.059 -1.037 0.000 0.903 219 L HN -0.098 nan 8.230 nan 0.000 0.435 220 V N -1.629 118.102 119.914 -0.306 0.000 3.411 220 V HA 0.411 4.526 4.120 -0.008 0.000 0.287 220 V C 1.241 177.333 176.094 -0.004 0.000 1.543 220 V CA 0.561 62.779 62.300 -0.137 0.000 1.028 220 V CB 0.656 32.399 31.823 -0.133 0.000 0.840 220 V HN 0.599 nan 8.190 nan 0.000 0.435 221 G N 0.396 109.197 108.800 0.001 0.000 2.176 221 G HA2 -0.303 3.653 3.960 -0.008 0.000 0.253 221 G HA3 -0.303 3.653 3.960 -0.008 0.000 0.253 221 G C -0.172 174.840 174.900 0.186 0.000 0.979 221 G CA 0.570 45.708 45.100 0.063 0.000 0.641 221 G HN 0.770 nan 8.290 nan 0.000 0.530 222 Y N 0.191 120.526 120.300 0.058 0.000 2.480 222 Y HA 0.612 5.157 4.550 -0.007 0.000 0.329 222 Y C -0.839 175.157 175.900 0.159 0.000 1.127 222 Y CA -0.686 57.466 58.100 0.086 0.000 1.037 222 Y CB 1.744 40.247 38.460 0.071 0.000 1.320 222 Y HN 0.505 nan 8.280 nan 0.000 0.446 223 S N 6.677 121.996 115.700 -0.635 0.000 2.498 223 S HA 0.364 4.830 4.470 -0.008 0.000 0.317 223 S C 0.668 174.682 174.600 -0.977 0.000 1.090 223 S CA -0.659 57.198 58.200 -0.571 0.000 1.089 223 S CB 0.731 63.807 63.200 -0.206 0.000 0.997 223 S HN 0.885 nan 8.310 nan 0.000 0.470 224 I N 4.758 124.900 120.570 -0.713 0.000 2.614 224 I HA 0.167 4.333 4.170 -0.008 0.000 0.258 224 I C 0.981 176.961 176.117 -0.228 0.000 1.189 224 I CA 1.519 62.586 61.300 -0.388 0.000 1.462 224 I CB -0.432 37.526 38.000 -0.071 0.000 1.092 224 I HN 1.005 nan 8.210 nan 0.000 0.442 225 G N -0.475 108.192 108.800 -0.222 0.000 2.699 225 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.686 225 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.686 225 G C 0.467 175.313 174.900 -0.090 0.000 1.301 225 G CA -0.080 44.949 45.100 -0.118 0.000 0.816 225 G HN 0.322 nan 8.290 nan 0.000 0.595 226 T N -1.190 113.348 114.554 -0.027 0.000 2.746 226 T HA -0.076 4.269 4.350 -0.008 0.000 0.267 226 T C 2.446 177.207 174.700 0.103 0.000 1.039 226 T CA 2.259 64.383 62.100 0.041 0.000 1.142 226 T CB -0.140 68.781 68.868 0.087 0.000 0.866 226 T HN 1.260 nan 8.240 nan 0.000 0.444 227 L N 2.232 123.489 121.223 0.057 0.000 2.044 227 L HA 0.337 4.672 4.340 -0.008 0.000 0.205 227 L C 2.790 179.676 176.870 0.026 0.000 1.075 227 L CA 2.018 56.895 54.840 0.063 0.000 0.747 227 L CB -1.398 40.670 42.059 0.015 0.000 0.903 227 L HN 0.398 nan 8.230 nan 0.000 0.435 228 G N -0.296 108.493 108.800 -0.019 0.000 2.440 228 G HA2 -0.333 3.622 3.960 -0.008 0.000 0.218 228 G HA3 -0.333 3.622 3.960 -0.008 0.000 0.218 228 G C 1.642 176.480 174.900 -0.104 0.000 1.154 228 G CA 1.080 46.158 45.100 -0.038 0.000 0.767 228 G HN 0.436 nan 8.290 nan 0.000 0.552 229 I N 0.465 120.910 120.570 -0.209 0.000 2.286 229 I HA -0.111 4.055 4.170 -0.008 0.000 0.248 229 I C 2.456 178.288 176.117 -0.474 0.000 1.115 229 I CA 1.444 62.516 61.300 -0.381 0.000 1.392 229 I CB -0.319 37.354 38.000 -0.545 0.000 1.065 229 I HN 0.313 nan 8.210 nan 0.000 0.418 230 H N -0.085 118.841 119.070 -0.241 0.000 2.395 230 H HA 0.048 4.600 4.556 -0.008 0.000 0.299 230 H C 2.280 177.532 175.328 -0.126 0.000 1.070 230 H CA 1.330 57.256 56.048 -0.204 0.000 1.356 230 H CB -0.161 29.497 29.762 -0.174 0.000 1.401 230 H HN 0.235 nan 8.280 nan 0.000 0.524 231 R N 0.184 120.687 120.500 0.005 0.000 2.091 231 R HA -0.133 4.202 4.340 -0.008 0.000 0.238 231 R C 2.094 178.382 176.300 -0.022 0.000 1.136 231 R CA 1.329 57.426 56.100 -0.004 0.000 0.959 231 R CB -0.562 29.740 30.300 0.002 0.000 0.856 231 R HN 0.224 nan 8.270 nan 0.000 0.437 232 L N 0.835 122.029 121.223 -0.047 0.000 2.017 232 L HA -0.028 4.307 4.340 -0.008 0.000 0.208 232 L C 2.252 179.099 176.870 -0.039 0.000 1.073 232 L CA 2.205 57.025 54.840 -0.033 0.000 0.745 232 L CB -1.075 40.958 42.059 -0.043 0.000 0.894 232 L HN 0.185 nan 8.230 nan 0.000 0.432 233 G N -0.430 108.322 108.800 -0.080 0.000 2.446 233 G HA2 -0.299 3.656 3.960 -0.008 0.000 0.217 233 G HA3 -0.299 3.656 3.960 -0.008 0.000 0.217 233 G C 1.597 176.473 174.900 -0.040 0.000 1.168 233 G CA 1.015 46.081 45.100 -0.057 0.000 0.771 233 G HN 0.411 nan 8.290 nan 0.000 0.551 234 L N 0.471 121.673 121.223 -0.036 0.000 2.012 234 L HA 0.013 4.349 4.340 -0.008 0.000 0.210 234 L C 2.525 179.331 176.870 -0.107 0.000 1.073 234 L CA 1.438 56.251 54.840 -0.045 0.000 0.748 234 L CB -0.500 41.562 42.059 0.004 0.000 0.891 234 L HN 0.200 nan 8.230 nan 0.000 0.431 235 L N -0.904 120.269 121.223 -0.083 0.000 2.012 235 L HA -0.248 4.087 4.340 -0.008 0.000 0.210 235 L C 2.487 179.249 176.870 -0.179 0.000 1.073 235 L CA 2.125 56.894 54.840 -0.118 0.000 0.748 235 L CB -0.562 41.472 42.059 -0.041 0.000 0.891 235 L HN 0.387 nan 8.230 nan 0.000 0.431 236 L N -0.047 121.131 121.223 -0.075 0.000 1.994 236 L HA -0.224 4.111 4.340 -0.008 0.000 0.208 236 L C 2.877 179.654 176.870 -0.155 0.000 1.071 236 L CA 1.713 56.551 54.840 -0.003 0.000 0.745 236 L CB -0.826 41.301 42.059 0.113 0.000 0.892 236 L HN 0.400 nan 8.230 nan 0.000 0.431 237 S N -0.278 115.331 115.700 -0.150 0.000 2.383 237 S HA -0.122 4.343 4.470 -0.008 0.000 0.227 237 S C 1.932 176.357 174.600 -0.293 0.000 1.026 237 S CA 0.691 58.770 58.200 -0.201 0.000 0.981 237 S CB -0.540 62.604 63.200 -0.093 0.000 0.818 237 S HN 0.134 nan 8.310 nan 0.000 0.472 238 L N 2.298 123.310 121.223 -0.352 0.000 2.056 238 L HA 0.061 4.396 4.340 -0.008 0.000 0.207 238 L C 2.837 179.489 176.870 -0.365 0.000 1.078 238 L CA 1.490 56.001 54.840 -0.548 0.000 0.749 238 L CB -1.450 40.063 42.059 -0.910 0.000 0.901 238 L HN 0.316 nan 8.230 nan 0.000 0.433 239 S N -0.430 115.009 115.700 -0.434 0.000 2.382 239 S HA -0.157 4.309 4.470 -0.008 0.000 0.228 239 S C 2.183 176.592 174.600 -0.319 0.000 1.027 239 S CA 0.971 58.882 58.200 -0.482 0.000 0.991 239 S CB -0.457 61.968 63.200 -1.292 0.000 0.823 239 S HN 0.495 nan 8.310 nan 0.000 0.469 240 A N 1.178 123.738 122.820 -0.433 0.000 1.892 240 A HA -0.097 4.219 4.320 -0.008 0.000 0.218 240 A C 2.338 179.746 177.584 -0.293 0.000 1.188 240 A CA 1.803 53.562 52.037 -0.464 0.000 0.631 240 A CB -0.886 17.354 19.000 -1.267 0.000 0.822 240 A HN 0.366 nan 8.150 nan 0.000 0.447 241 V N -1.486 118.313 119.914 -0.191 0.000 2.488 241 V HA -0.127 3.988 4.120 -0.008 0.000 0.246 241 V C 2.195 178.378 176.094 0.148 0.000 1.046 241 V CA 1.622 63.956 62.300 0.056 0.000 1.053 241 V CB -0.839 31.049 31.823 0.110 0.000 0.679 241 V HN 0.626 nan 8.190 nan 0.000 0.458 242 F N 1.052 121.032 119.950 0.050 0.000 2.069 242 F HA -0.221 4.302 4.527 -0.007 0.000 0.298 242 F C 1.999 177.697 175.800 -0.170 0.000 1.113 242 F CA 1.817 59.784 58.000 -0.054 0.000 1.214 242 F CB -0.598 38.327 39.000 -0.124 0.000 0.978 242 F HN 0.172 nan 8.300 nan 0.000 0.474 243 F N 0.473 120.311 119.950 -0.186 0.000 2.269 243 F HA -0.163 4.359 4.527 -0.009 0.000 0.301 243 F C 2.593 178.300 175.800 -0.156 0.000 1.082 243 F CA 1.406 59.264 58.000 -0.237 0.000 1.360 243 F CB -1.082 37.907 39.000 -0.017 0.000 1.041 243 F HN -0.055 nan 8.300 nan 0.000 0.512 244 S N 0.182 115.943 115.700 0.102 0.000 2.343 244 S HA -0.197 4.268 4.470 -0.008 0.000 0.219 244 S C 2.465 177.098 174.600 0.055 0.000 1.033 244 S CA 1.077 59.359 58.200 0.136 0.000 1.014 244 S CB -0.942 62.401 63.200 0.238 0.000 0.915 244 S HN 0.370 nan 8.310 nan 0.000 0.435 245 A N 1.658 124.475 122.820 -0.005 0.000 1.892 245 A HA -0.153 4.163 4.320 -0.008 0.000 0.218 245 A C 2.177 179.684 177.584 -0.128 0.000 1.188 245 A CA 1.838 53.856 52.037 -0.033 0.000 0.631 245 A CB -0.948 18.028 19.000 -0.039 0.000 0.822 245 A HN 0.405 nan 8.150 nan 0.000 0.447 246 L N 0.509 121.523 121.223 -0.349 0.000 2.042 246 L HA -0.198 4.137 4.340 -0.008 0.000 0.210 246 L C 2.682 179.455 176.870 -0.163 0.000 1.076 246 L CA 2.513 57.137 54.840 -0.361 0.000 0.749 246 L CB -0.825 40.850 42.059 -0.641 0.000 0.893 246 L HN 0.692 nan 8.230 nan 0.000 0.432 247 C N -1.490 117.748 119.300 -0.102 0.000 2.456 247 C HA -0.008 4.447 4.460 -0.008 0.000 0.279 247 C C 2.310 177.305 174.990 0.008 0.000 1.427 247 C CA 0.174 59.134 59.018 -0.097 0.000 1.778 247 C CB -0.802 26.899 27.740 -0.065 0.000 1.842 247 C HN 0.576 nan 8.230 nan 0.000 0.531 248 M N -0.009 119.635 119.600 0.073 0.000 2.545 248 M HA 0.214 4.689 4.480 -0.008 0.000 0.264 248 M C 1.982 178.336 176.300 0.090 0.000 1.155 248 M CA 0.714 56.097 55.300 0.139 0.000 1.162 248 M CB -1.034 31.681 32.600 0.192 0.000 1.330 248 M HN 0.392 nan 8.290 nan 0.000 0.479 249 I N 1.847 122.447 120.570 0.050 0.000 2.361 249 I HA -0.219 3.946 4.170 -0.008 0.000 0.251 249 I C 2.117 178.242 176.117 0.013 0.000 1.133 249 I CA 1.179 62.504 61.300 0.042 0.000 1.413 249 I CB -0.249 37.765 38.000 0.023 0.000 1.073 249 I HN 0.303 nan 8.210 nan 0.000 0.424 250 I N -3.237 117.338 120.570 0.008 0.000 3.251 250 I HA 0.041 4.206 4.170 -0.008 0.000 0.277 250 I C 0.429 176.558 176.117 0.021 0.000 1.268 250 I CA 0.301 61.616 61.300 0.026 0.000 1.449 250 I CB -0.906 37.130 38.000 0.060 0.000 1.083 250 I HN -0.069 nan 8.210 nan 0.000 0.464 251 T N 2.660 117.220 114.554 0.010 0.000 2.729 251 T HA 0.481 4.826 4.350 -0.008 0.000 0.296 251 T C 0.977 175.536 174.700 -0.235 0.000 0.928 251 T CA 0.508 62.537 62.100 -0.118 0.000 1.045 251 T CB 1.000 69.832 68.868 -0.060 0.000 0.902 251 T HN 0.662 nan 8.240 nan 0.000 0.500 252 G N 2.901 111.491 108.800 -0.351 0.000 2.143 252 G HA2 -0.314 3.641 3.960 -0.008 0.000 0.249 252 G HA3 -0.314 3.641 3.960 -0.008 0.000 0.249 252 G C 0.821 175.497 174.900 -0.374 0.000 0.981 252 G CA 1.131 46.086 45.100 -0.242 0.000 0.665 252 G HN 0.950 nan 8.290 nan 0.000 0.528 253 T N -2.568 111.688 114.554 -0.497 0.000 3.280 253 T HA 0.385 4.730 4.350 -0.008 0.000 0.256 253 T C 2.247 176.804 174.700 -0.238 0.000 0.995 253 T CA 1.087 63.057 62.100 -0.216 0.000 1.144 253 T CB -0.221 68.608 68.868 -0.065 0.000 1.140 253 T HN 1.107 nan 8.240 nan 0.000 0.423 254 I N -3.134 117.282 120.570 -0.258 0.000 4.082 254 I HA 0.526 4.691 4.170 -0.008 0.000 0.337 254 I C 0.014 176.035 176.117 -0.161 0.000 1.352 254 I CA -0.830 60.414 61.300 -0.093 0.000 1.097 254 I CB 0.648 38.683 38.000 0.059 0.000 1.048 254 I HN 0.275 nan 8.210 nan 0.000 0.393 255 W N 1.358 122.195 121.300 -0.771 0.000 2.900 255 W HA 0.367 5.018 4.660 -0.016 0.000 0.336 255 W C -1.617 174.367 176.519 -0.892 0.000 1.064 255 W CA -0.630 56.283 57.345 -0.720 0.000 1.237 255 W CB 1.955 30.939 29.460 -0.793 0.000 1.391 255 W HN -0.001 nan 8.180 nan 0.000 0.468 256 F N 1.277 120.779 119.950 -0.747 0.000 2.831 256 F HA 0.140 4.660 4.527 -0.012 0.000 0.334 256 F C 0.635 176.218 175.800 -0.363 0.000 1.071 256 F CA -0.162 57.652 58.000 -0.311 0.000 1.172 256 F CB 0.199 39.042 39.000 -0.262 0.000 1.054 256 F HN -0.013 nan 8.300 nan 0.000 0.572 257 D N -0.131 119.869 120.400 -0.666 0.000 2.506 257 D HA 0.178 4.814 4.640 -0.008 0.000 0.272 257 D C -0.083 176.275 176.300 0.096 0.000 1.214 257 D CA -0.410 53.388 54.000 -0.337 0.000 1.067 257 D CB 0.351 40.843 40.800 -0.513 0.000 1.117 257 D HN -0.035 nan 8.370 nan 0.000 0.578 258 Q N -0.076 119.837 119.800 0.189 0.000 2.289 258 Q HA -0.016 4.319 4.340 -0.008 0.000 0.273 258 Q C 0.322 176.647 176.000 0.542 0.000 1.029 258 Q CA 0.180 56.182 55.803 0.331 0.000 0.896 258 Q CB 0.597 29.472 28.738 0.229 0.000 1.182 258 Q HN 0.570 nan 8.270 nan 0.000 0.385 259 W N 2.175 123.776 121.300 0.502 0.000 2.350 259 W HA -0.209 4.448 4.660 -0.005 0.000 0.289 259 W C 1.972 178.700 176.519 0.349 0.000 1.215 259 W CA 0.612 58.123 57.345 0.277 0.000 1.236 259 W CB 0.050 29.501 29.460 -0.014 0.000 1.130 259 W HN 0.544 nan 8.180 nan 0.000 0.541 260 V N 0.984 121.200 119.914 0.503 0.000 2.568 260 V HA -0.301 3.814 4.120 -0.008 0.000 0.253 260 V C 1.614 177.965 176.094 0.428 0.000 1.072 260 V CA 2.439 64.878 62.300 0.232 0.000 1.084 260 V CB -0.502 31.065 31.823 -0.426 0.000 0.676 260 V HN 0.078 nan 8.190 nan 0.000 0.469 261 D N -1.023 119.645 120.400 0.447 0.000 2.178 261 D HA -0.241 4.394 4.640 -0.008 0.000 0.201 261 D C 1.600 178.199 176.300 0.498 0.000 0.980 261 D CA 1.615 55.879 54.000 0.440 0.000 0.842 261 D CB -0.425 40.626 40.800 0.418 0.000 0.948 261 D HN 0.785 nan 8.370 nan 0.000 0.472 262 W N 0.685 122.160 121.300 0.291 0.000 2.308 262 W HA -0.234 4.428 4.660 0.002 0.000 0.301 262 W C 1.578 178.106 176.519 0.016 0.000 1.220 262 W CA 1.338 58.649 57.345 -0.058 0.000 1.240 262 W CB -0.582 28.548 29.460 -0.549 0.000 1.142 262 W HN 0.011 nan 8.180 nan 0.000 0.521 263 W N 0.447 122.036 121.300 0.483 0.000 2.525 263 W HA -0.176 4.475 4.660 -0.014 0.000 0.259 263 W C 2.408 179.006 176.519 0.132 0.000 1.253 263 W CA 0.825 58.380 57.345 0.350 0.000 1.262 263 W CB -0.708 28.964 29.460 0.353 0.000 1.122 263 W HN -0.116 nan 8.180 nan 0.000 0.607 264 Q N 0.468 120.425 119.800 0.262 0.000 2.197 264 Q HA -0.247 4.089 4.340 -0.008 0.000 0.207 264 Q C 2.008 178.059 176.000 0.086 0.000 0.984 264 Q CA 1.684 57.576 55.803 0.149 0.000 0.869 264 Q CB -1.654 27.161 28.738 0.128 0.000 0.906 264 Q HN 0.744 nan 8.270 nan 0.000 0.426 265 W N -0.937 120.316 121.300 -0.078 0.000 2.374 265 W HA -0.220 4.432 4.660 -0.014 0.000 0.268 265 W C 0.995 177.608 176.519 0.157 0.000 1.199 265 W CA 0.574 57.865 57.345 -0.090 0.000 1.154 265 W CB -0.839 28.417 29.460 -0.340 0.000 1.135 265 W HN 0.307 nan 8.180 nan 0.000 0.580 266 W N 0.468 121.446 121.300 -0.537 0.000 3.517 266 W HA -0.047 4.608 4.660 -0.009 0.000 0.234 266 W C 2.227 178.745 176.519 -0.002 0.000 0.972 266 W CA 0.777 57.850 57.345 -0.454 0.000 2.002 266 W CB -0.456 28.648 29.460 -0.593 0.000 1.018 266 W HN -0.319 nan 8.180 nan 0.000 0.712 267 V N 1.930 121.923 119.914 0.132 0.000 2.295 267 V HA -0.245 3.870 4.120 -0.008 0.000 0.246 267 V C 1.944 178.047 176.094 0.014 0.000 1.049 267 V CA 1.742 64.078 62.300 0.060 0.000 1.024 267 V CB -0.732 31.143 31.823 0.086 0.000 0.648 267 V HN -0.050 nan 8.190 nan 0.000 0.447 268 K N -0.117 120.270 120.400 -0.022 0.000 2.444 268 K HA 0.211 4.526 4.320 -0.008 0.000 0.193 268 K C 0.212 176.663 176.600 -0.248 0.000 1.024 268 K CA -0.350 55.885 56.287 -0.088 0.000 1.077 268 K CB -0.467 32.006 32.500 -0.045 0.000 0.833 268 K HN 0.212 nan 8.250 nan 0.000 0.517 269 L N 2.431 123.419 121.223 -0.392 0.000 2.667 269 L HA -0.044 4.292 4.340 -0.008 0.000 0.278 269 L C -1.412 174.671 176.870 -1.313 0.000 1.217 269 L CA -0.798 53.478 54.840 -0.941 0.000 0.935 269 L CB 0.183 41.517 42.059 -1.208 0.000 1.193 269 L HN -0.003 nan 8.230 nan 0.000 0.493 270 P HA -0.199 nan 4.420 nan 0.000 0.218 270 P C 0.890 177.960 177.300 -0.382 0.000 1.146 270 P CA 1.701 64.465 63.100 -0.561 0.000 0.813 270 P CB -0.022 31.553 31.700 -0.208 0.000 0.778 271 W N -0.352 120.824 121.300 -0.207 0.000 2.463 271 W HA -0.042 4.629 4.660 0.018 0.000 0.316 271 W C 1.954 178.444 176.519 -0.049 0.000 1.170 271 W CA 0.644 57.890 57.345 -0.164 0.000 1.355 271 W CB -2.208 27.105 29.460 -0.245 0.000 1.159 271 W HN 0.001 nan 8.180 nan 0.000 0.487 272 W N 1.103 122.285 121.300 -0.196 0.000 2.800 272 W HA 0.424 5.072 4.660 -0.020 0.000 0.249 272 W C 1.809 178.180 176.519 -0.247 0.000 1.294 272 W CA 0.035 57.288 57.345 -0.153 0.000 1.402 272 W CB -1.701 27.696 29.460 -0.106 0.000 1.126 272 W HN 0.071 nan 8.180 nan 0.000 0.652 273 A N 1.423 124.246 122.820 0.007 0.000 2.042 273 A HA -0.291 4.024 4.320 -0.008 0.000 0.222 273 A C 1.759 179.335 177.584 -0.014 0.000 1.167 273 A CA 2.194 54.214 52.037 -0.028 0.000 0.649 273 A CB -0.925 17.958 19.000 -0.195 0.000 0.809 273 A HN 0.558 nan 8.150 nan 0.000 0.457 274 N N -1.429 117.270 118.700 -0.001 0.000 2.294 274 N HA 0.270 5.006 4.740 -0.008 0.000 0.186 274 N C -0.235 175.286 175.510 0.018 0.000 1.107 274 N CA -0.303 52.749 53.050 0.002 0.000 0.884 274 N CB 0.201 38.686 38.487 -0.002 0.000 1.030 274 N HN 0.401 nan 8.380 nan 0.000 0.482 275 I N 3.691 124.285 120.570 0.041 0.000 2.996 275 I HA -0.065 4.101 4.170 -0.008 0.000 0.310 275 I C -1.812 174.311 176.117 0.010 0.000 1.225 275 I CA -0.887 60.435 61.300 0.036 0.000 1.442 275 I CB -0.188 37.846 38.000 0.056 0.000 1.334 275 I HN -0.017 nan 8.210 nan 0.000 0.550 276 P HA 0.157 nan 4.420 nan 0.000 0.264 276 P C 0.322 177.617 177.300 -0.008 0.000 1.193 276 P CA 0.508 63.608 63.100 -0.000 0.000 0.763 276 P CB 0.769 32.471 31.700 0.003 0.000 0.810 277 G N 1.023 109.814 108.800 -0.015 0.000 2.422 277 G HA2 0.405 4.360 3.960 -0.008 0.000 0.607 277 G HA3 0.405 4.360 3.960 -0.008 0.000 0.607 277 G C -0.050 174.829 174.900 -0.035 0.000 1.270 277 G CA 0.066 45.153 45.100 -0.021 0.000 0.992 277 G HN 0.997 nan 8.290 nan 0.000 0.499 278 G N -1.447 107.331 108.800 -0.037 0.000 2.528 278 G HA2 0.030 3.985 3.960 -0.008 0.000 0.262 278 G HA3 0.030 3.985 3.960 -0.008 0.000 0.262 278 G C 0.889 175.768 174.900 -0.035 0.000 1.200 278 G CA 0.896 45.968 45.100 -0.047 0.000 0.951 278 G HN 1.640 nan 8.290 nan 0.000 0.566 279 I N 1.240 121.787 120.570 -0.038 0.000 3.265 279 I HA 0.141 4.307 4.170 -0.008 0.000 0.282 279 I C 0.955 177.061 176.117 -0.018 0.000 1.207 279 I CA 0.807 62.093 61.300 -0.023 0.000 1.449 279 I CB -0.670 37.320 38.000 -0.017 0.000 1.121 279 I HN 0.430 nan 8.210 nan 0.000 0.442 280 N N 2.160 120.843 118.700 -0.029 0.000 2.914 280 N HA 0.477 5.213 4.740 -0.008 0.000 0.304 280 N C 0.251 175.745 175.510 -0.027 0.000 1.727 280 N CA 0.173 53.210 53.050 -0.021 0.000 0.986 280 N CB 1.903 40.381 38.487 -0.015 0.000 1.297 280 N HN 0.270 nan 8.380 nan 0.000 0.490 281 G N 0.000 108.787 108.800 -0.022 0.000 5.446 281 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 281 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 281 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925