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 1q74_1_C DATA FIRST_RESID 2 DATA SEQUENCE SETPRLLFVH AHPDDESLSN GATIAHYTSR GAQVHVVTCT LGEEGEVIGD DATA SEQUENCE RWAQLTADHA DQLGGYRIGE LTAALRALGV SAPIYLGGAG RWRDSXXXXX DATA SEQUENCE XXRSQRRFVD ADPRQTVGAL VAIIRELRPH VVVTYDPNGG YGHPDHVHTH DATA SEQUENCE TVTTAAVAAA GXXXXXADHP GDPWTVPKFY WTVLGLSALI SGARALVPDD DATA SEQUENCE LRPEWVLPRX XXXXXGYSDD GIDAVVEADE QARAAKVAAL AAHATQVVVG DATA SEQUENCE PTGRAAALSN NLALPILADE HYVLAGGSAG ARDERGWETD LLAGLGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.782 174.600 0.303 0.000 1.055 2 S CA 0.000 58.353 58.200 0.256 0.000 1.107 2 S CB 0.000 63.438 63.200 0.396 0.000 0.593 3 E N 0.632 120.986 120.200 0.257 0.000 2.024 3 E HA 0.097 4.447 4.350 0.000 0.000 0.190 3 E C -0.030 176.770 176.600 0.333 0.000 0.974 3 E CA 0.969 57.519 56.400 0.250 0.000 0.810 3 E CB -0.041 29.740 29.700 0.136 0.000 0.775 3 E HN 0.540 nan 8.360 nan 0.000 0.453 4 T N 3.991 118.664 114.554 0.197 0.000 2.794 4 T HA 0.236 4.586 4.350 0.000 0.000 0.296 4 T C -2.517 172.176 174.700 -0.011 0.000 0.949 4 T CA -1.395 60.741 62.100 0.060 0.000 1.101 4 T CB 1.338 70.210 68.868 0.007 0.000 0.905 4 T HN 0.148 nan 8.240 nan 0.000 0.516 5 P HA 0.299 nan 4.420 nan 0.000 0.271 5 P C -0.534 176.565 177.300 -0.335 0.000 1.218 5 P CA -0.439 62.401 63.100 -0.432 0.000 0.780 5 P CB 0.651 31.901 31.700 -0.750 0.000 0.901 6 R N 2.182 122.381 120.500 -0.502 0.000 2.513 6 R HA 0.650 4.991 4.340 0.000 0.000 0.301 6 R C -0.884 175.263 176.300 -0.255 0.000 0.968 6 R CA -0.805 55.064 56.100 -0.385 0.000 0.872 6 R CB 1.113 31.122 30.300 -0.485 0.000 1.177 6 R HN 0.346 nan 8.270 nan 0.000 0.444 7 L N 3.000 124.138 121.223 -0.141 0.000 2.370 7 L HA 0.577 4.917 4.340 0.000 0.000 0.266 7 L C -1.229 175.630 176.870 -0.019 0.000 1.002 7 L CA -0.857 53.907 54.840 -0.126 0.000 0.818 7 L CB 1.959 43.924 42.059 -0.156 0.000 1.325 7 L HN 0.401 nan 8.230 nan 0.000 0.418 8 L N 2.134 123.284 121.223 -0.122 0.000 2.409 8 L HA 0.683 5.023 4.340 0.000 0.000 0.272 8 L C -1.672 175.079 176.870 -0.200 0.000 0.980 8 L CA -0.015 54.808 54.840 -0.030 0.000 0.826 8 L CB 1.327 43.367 42.059 -0.033 0.000 1.268 8 L HN 0.274 nan 8.230 nan 0.000 0.407 9 F N 4.557 124.511 119.950 0.007 0.000 2.458 9 F HA 0.674 5.201 4.527 0.000 0.000 0.336 9 F C -0.138 175.607 175.800 -0.092 0.000 1.114 9 F CA -0.771 57.212 58.000 -0.029 0.000 0.987 9 F CB 2.112 41.156 39.000 0.073 0.000 1.130 9 F HN 0.110 nan 8.300 nan 0.000 0.458 10 V N 4.125 123.952 119.914 -0.145 0.000 2.378 10 V HA 0.417 4.537 4.120 0.000 0.000 0.288 10 V C -0.446 175.378 176.094 -0.450 0.000 1.016 10 V CA -0.637 61.563 62.300 -0.166 0.000 0.840 10 V CB 1.008 32.776 31.823 -0.091 0.000 0.994 10 V HN 0.686 nan 8.190 nan 0.000 0.431 11 H N 2.254 121.314 119.070 -0.016 0.000 2.797 11 H HA 0.637 5.193 4.556 0.000 0.000 0.372 11 H C 0.681 176.093 175.328 0.140 0.000 1.168 11 H CA -0.006 56.059 56.048 0.027 0.000 1.163 11 H CB 2.626 32.403 29.762 0.025 0.000 1.778 11 H HN 0.565 nan 8.280 nan 0.000 0.551 12 A N 1.572 124.640 122.820 0.412 0.000 1.911 12 A HA 0.023 4.343 4.320 0.000 0.000 0.212 12 A C -0.068 177.525 177.584 0.016 0.000 1.189 12 A CA 1.038 53.200 52.037 0.209 0.000 0.639 12 A CB -0.114 19.098 19.000 0.355 0.000 0.839 12 A HN 0.683 nan 8.150 nan 0.000 0.449 13 H N -2.051 117.117 119.070 0.163 0.000 2.865 13 H HA 0.513 5.069 4.556 0.000 0.000 0.372 13 H C -2.997 172.369 175.328 0.063 0.000 1.173 13 H CA -2.472 53.642 56.048 0.110 0.000 1.147 13 H CB 0.721 30.520 29.762 0.062 0.000 1.805 13 H HN -0.051 nan 8.280 nan 0.000 0.553 14 P HA 0.123 nan 4.420 nan 0.000 0.276 14 P C -0.175 177.027 177.300 -0.164 0.000 1.264 14 P CA 0.427 63.611 63.100 0.139 0.000 0.769 14 P CB 0.613 32.474 31.700 0.268 0.000 0.840 15 D N 1.183 121.287 120.400 -0.493 0.000 1.800 15 D HA -0.156 4.484 4.640 0.000 0.000 0.234 15 D C 0.505 176.565 176.300 -0.400 0.000 0.822 15 D CA 0.301 53.768 54.000 -0.888 0.000 1.056 15 D CB -2.193 38.110 40.800 -0.829 0.000 1.454 15 D HN 0.202 nan 8.370 nan 0.000 0.736 16 D N 1.146 121.392 120.400 -0.258 0.000 2.144 16 D HA -0.150 4.491 4.640 0.000 0.000 0.199 16 D C 2.039 177.942 176.300 -0.661 0.000 0.984 16 D CA 1.966 55.802 54.000 -0.274 0.000 0.834 16 D CB -0.091 40.685 40.800 -0.040 0.000 0.955 16 D HN 0.730 nan 8.370 nan 0.000 0.465 17 E N 1.125 120.870 120.200 -0.759 0.000 2.118 17 E HA -0.135 4.215 4.350 0.000 0.000 0.195 17 E C 1.815 178.203 176.600 -0.354 0.000 0.992 17 E CA 1.140 57.110 56.400 -0.716 0.000 0.804 17 E CB -0.494 29.028 29.700 -0.296 0.000 0.741 17 E HN 0.050 nan 8.360 nan 0.000 0.458 18 S N 0.848 116.412 115.700 -0.228 0.000 2.388 18 S HA 0.132 4.603 4.470 0.000 0.000 0.223 18 S C 2.192 176.723 174.600 -0.116 0.000 1.034 18 S CA 0.603 58.733 58.200 -0.116 0.000 0.963 18 S CB -0.221 62.979 63.200 0.000 0.000 0.827 18 S HN 0.160 nan 8.310 nan 0.000 0.481 19 L N 1.089 122.226 121.223 -0.143 0.000 2.017 19 L HA -0.114 4.226 4.340 0.000 0.000 0.208 19 L C 2.496 179.315 176.870 -0.086 0.000 1.073 19 L CA 1.113 55.892 54.840 -0.102 0.000 0.745 19 L CB -0.440 41.554 42.059 -0.109 0.000 0.894 19 L HN 0.261 nan 8.230 nan 0.000 0.432 20 S N -0.578 115.062 115.700 -0.100 0.000 2.371 20 S HA -0.032 4.438 4.470 0.000 0.000 0.221 20 S C 1.135 175.724 174.600 -0.018 0.000 1.036 20 S CA 1.113 59.293 58.200 -0.032 0.000 0.965 20 S CB -0.083 63.169 63.200 0.086 0.000 0.845 20 S HN 0.487 nan 8.310 nan 0.000 0.475 21 N N 0.100 118.776 118.700 -0.041 0.000 2.241 21 N HA 0.248 4.988 4.740 0.000 0.000 0.238 21 N C 1.251 176.675 175.510 -0.143 0.000 1.244 21 N CA 0.126 53.156 53.050 -0.034 0.000 0.880 21 N CB 0.688 39.165 38.487 -0.016 0.000 1.179 21 N HN 0.287 nan 8.380 nan 0.000 0.513 22 G N 1.008 109.739 108.800 -0.115 0.000 2.446 22 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 22 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 22 G C 1.581 176.437 174.900 -0.074 0.000 1.168 22 G CA 1.065 46.102 45.100 -0.104 0.000 0.771 22 G HN 0.374 nan 8.290 nan 0.000 0.551 23 A N -0.036 122.758 122.820 -0.044 0.000 1.929 23 A HA 0.063 4.383 4.320 0.000 0.000 0.216 23 A C 2.521 180.101 177.584 -0.006 0.000 1.176 23 A CA 2.288 54.311 52.037 -0.023 0.000 0.628 23 A CB -0.783 18.205 19.000 -0.021 0.000 0.816 23 A HN 0.291 nan 8.150 nan 0.000 0.444 24 T N 0.504 115.066 114.554 0.012 0.000 2.708 24 T HA -0.121 4.229 4.350 0.000 0.000 0.266 24 T C 1.798 176.568 174.700 0.117 0.000 1.037 24 T CA 1.613 63.771 62.100 0.095 0.000 1.146 24 T CB -0.424 68.599 68.868 0.258 0.000 0.865 24 T HN 0.418 nan 8.240 nan 0.000 0.435 25 I N 1.343 121.853 120.570 -0.101 0.000 2.127 25 I HA -0.226 3.944 4.170 0.000 0.000 0.241 25 I C 2.911 179.016 176.117 -0.020 0.000 1.075 25 I CA 1.350 62.557 61.300 -0.155 0.000 1.334 25 I CB -0.485 37.307 38.000 -0.346 0.000 1.040 25 I HN 0.195 nan 8.210 nan 0.000 0.405 26 A N -0.107 122.690 122.820 -0.039 0.000 1.933 26 A HA -0.317 4.004 4.320 0.000 0.000 0.218 26 A C 2.159 179.729 177.584 -0.024 0.000 1.175 26 A CA 2.212 54.230 52.037 -0.031 0.000 0.628 26 A CB -1.084 17.897 19.000 -0.032 0.000 0.814 26 A HN 0.609 nan 8.150 nan 0.000 0.444 27 H N -1.926 117.073 119.070 -0.118 0.000 2.290 27 H HA -0.220 4.337 4.556 0.000 0.000 0.298 27 H C 1.771 176.957 175.328 -0.238 0.000 1.087 27 H CA 2.531 58.450 56.048 -0.216 0.000 1.291 27 H CB -0.368 29.191 29.762 -0.339 0.000 1.369 27 H HN 0.512 nan 8.280 nan 0.000 0.492 28 Y N 0.245 120.508 120.300 -0.063 0.000 2.263 28 Y HA -0.148 4.402 4.550 0.000 0.000 0.292 28 Y C 3.107 178.924 175.900 -0.139 0.000 1.130 28 Y CA 1.700 59.731 58.100 -0.115 0.000 1.179 28 Y CB -0.738 37.740 38.460 0.029 0.000 0.998 28 Y HN 0.514 nan 8.280 nan 0.000 0.532 29 T N -2.980 111.586 114.554 0.020 0.000 2.821 29 T HA -0.169 4.181 4.350 0.000 0.000 0.267 29 T C 2.081 176.739 174.700 -0.070 0.000 1.046 29 T CA 1.198 63.276 62.100 -0.036 0.000 1.139 29 T CB -0.871 67.964 68.868 -0.055 0.000 0.871 29 T HN 0.369 nan 8.240 nan 0.000 0.454 30 S N 1.635 117.276 115.700 -0.098 0.000 2.474 30 S HA 0.002 4.473 4.470 0.000 0.000 0.235 30 S C 1.842 176.368 174.600 -0.124 0.000 0.997 30 S CA 0.132 58.269 58.200 -0.106 0.000 0.949 30 S CB -0.486 62.649 63.200 -0.108 0.000 0.766 30 S HN 0.589 nan 8.310 nan 0.000 0.517 31 R N 0.607 121.009 120.500 -0.164 0.000 2.515 31 R HA 0.366 4.707 4.340 0.000 0.000 0.294 31 R C 1.320 177.573 176.300 -0.078 0.000 1.021 31 R CA 0.329 56.345 56.100 -0.140 0.000 1.081 31 R CB 0.008 30.171 30.300 -0.228 0.000 1.263 31 R HN 0.529 nan 8.270 nan 0.000 0.557 32 G N 0.427 109.187 108.800 -0.065 0.000 2.159 32 G HA2 -0.339 3.621 3.960 0.000 0.000 0.256 32 G HA3 -0.339 3.621 3.960 0.000 0.000 0.256 32 G C 0.349 175.216 174.900 -0.056 0.000 0.977 32 G CA 0.065 45.134 45.100 -0.052 0.000 0.652 32 G HN 0.528 nan 8.290 nan 0.000 0.531 33 A N -0.269 122.522 122.820 -0.048 0.000 2.406 33 A HA 0.603 4.923 4.320 0.000 0.000 0.243 33 A C 0.578 178.108 177.584 -0.090 0.000 1.082 33 A CA 0.251 52.243 52.037 -0.074 0.000 0.786 33 A CB 0.331 19.314 19.000 -0.028 0.000 1.029 33 A HN 0.313 nan 8.150 nan 0.000 0.495 34 Q N 0.831 120.559 119.800 -0.120 0.000 2.349 34 Q HA 0.421 4.761 4.340 0.000 0.000 0.254 34 Q C -0.972 174.922 176.000 -0.176 0.000 0.980 34 Q CA -0.042 55.672 55.803 -0.147 0.000 0.924 34 Q CB 1.219 29.906 28.738 -0.085 0.000 1.209 34 Q HN 0.418 nan 8.270 nan 0.000 0.445 35 V N 4.187 123.948 119.914 -0.254 0.000 2.495 35 V HA 0.440 4.560 4.120 0.000 0.000 0.298 35 V C -0.238 175.634 176.094 -0.370 0.000 1.031 35 V CA -0.743 61.468 62.300 -0.149 0.000 0.871 35 V CB 1.777 33.591 31.823 -0.015 0.000 0.988 35 V HN 0.683 nan 8.190 nan 0.000 0.432 36 H N 2.346 121.455 119.070 0.065 0.000 2.690 36 H HA 0.658 5.215 4.556 0.000 0.000 0.368 36 H C -1.232 174.161 175.328 0.108 0.000 1.150 36 H CA -0.527 55.544 56.048 0.038 0.000 1.174 36 H CB 2.610 32.366 29.762 -0.010 0.000 1.684 36 H HN 0.400 nan 8.280 nan 0.000 0.538 37 V N 2.907 122.922 119.914 0.168 0.000 2.495 37 V HA 0.216 4.336 4.120 0.000 0.000 0.298 37 V C 0.043 176.177 176.094 0.067 0.000 1.031 37 V CA -0.792 61.596 62.300 0.146 0.000 0.871 37 V CB 2.054 33.925 31.823 0.081 0.000 0.988 37 V HN 0.419 nan 8.190 nan 0.000 0.432 38 V N 3.774 123.726 119.914 0.062 0.000 2.398 38 V HA 0.469 4.589 4.120 0.000 0.000 0.286 38 V C 0.246 176.338 176.094 -0.003 0.000 1.026 38 V CA -0.158 62.143 62.300 0.002 0.000 0.868 38 V CB 2.006 33.836 31.823 0.012 0.000 0.982 38 V HN 0.977 nan 8.190 nan 0.000 0.443 39 T N 3.981 118.483 114.554 -0.087 0.000 2.779 39 T HA 0.183 4.533 4.350 0.000 0.000 0.280 39 T C 0.760 175.471 174.700 0.018 0.000 0.987 39 T CA -0.343 61.730 62.100 -0.045 0.000 0.966 39 T CB 1.189 69.945 68.868 -0.188 0.000 0.933 39 T HN 0.766 nan 8.240 nan 0.000 0.442 40 C N 2.606 121.878 119.300 -0.047 0.000 2.495 40 C HA 0.180 4.640 4.460 0.000 0.000 0.275 40 C C 1.657 176.503 174.990 -0.239 0.000 1.392 40 C CA 0.069 58.920 59.018 -0.277 0.000 1.766 40 C CB -1.050 26.234 27.740 -0.761 0.000 1.933 40 C HN 1.006 nan 8.230 nan 0.000 0.519 41 T N -3.183 111.337 114.554 -0.057 0.000 2.843 41 T HA 0.503 4.853 4.350 0.000 0.000 0.302 41 T C 0.190 174.970 174.700 0.134 0.000 1.232 41 T CA -0.599 61.509 62.100 0.013 0.000 1.009 41 T CB 0.866 69.696 68.868 -0.064 0.000 1.254 41 T HN 0.029 nan 8.240 nan 0.000 0.504 42 L N 0.943 122.185 121.223 0.031 0.000 2.554 42 L HA 0.340 4.680 4.340 0.000 0.000 0.226 42 L C 1.898 178.832 176.870 0.106 0.000 1.137 42 L CA 0.523 55.373 54.840 0.017 0.000 0.863 42 L CB -0.743 41.233 42.059 -0.139 0.000 0.985 42 L HN 1.231 nan 8.230 nan 0.000 0.451 43 G N 0.765 109.636 108.800 0.117 0.000 2.225 43 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 43 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 43 G C 0.504 175.487 174.900 0.139 0.000 1.060 43 G CA 0.412 45.617 45.100 0.175 0.000 0.833 43 G HN 0.415 nan 8.290 nan 0.000 0.498 44 E N -0.142 120.120 120.200 0.103 0.000 2.209 44 E HA -0.055 4.295 4.350 0.000 0.000 0.196 44 E C 1.998 178.656 176.600 0.097 0.000 0.993 44 E CA 1.285 57.735 56.400 0.084 0.000 0.819 44 E CB 0.061 29.798 29.700 0.063 0.000 0.745 44 E HN 0.539 nan 8.360 nan 0.000 0.477 45 E N 0.372 120.646 120.200 0.122 0.000 2.437 45 E HA 0.115 4.465 4.350 0.000 0.000 0.189 45 E C 0.624 177.298 176.600 0.123 0.000 1.054 45 E CA 0.044 56.515 56.400 0.119 0.000 0.874 45 E CB 0.216 29.996 29.700 0.134 0.000 1.011 45 E HN 0.158 nan 8.360 nan 0.000 0.474 46 G N 0.980 109.857 108.800 0.127 0.000 2.636 46 G HA2 0.105 4.065 3.960 0.000 0.000 0.246 46 G HA3 0.105 4.065 3.960 0.000 0.000 0.246 46 G C 0.059 175.016 174.900 0.094 0.000 1.216 46 G CA -0.396 44.769 45.100 0.108 0.000 0.854 46 G HN 0.008 nan 8.290 nan 0.000 0.572 47 E N -1.502 118.746 120.200 0.080 0.000 2.312 47 E HA 0.463 4.814 4.350 0.000 0.000 0.259 47 E C -0.626 176.029 176.600 0.092 0.000 1.122 47 E CA -0.601 55.847 56.400 0.080 0.000 0.922 47 E CB 1.900 31.638 29.700 0.062 0.000 1.109 47 E HN 0.143 nan 8.360 nan 0.000 0.442 48 V N 2.144 122.117 119.914 0.098 0.000 2.540 48 V HA 0.308 4.428 4.120 0.000 0.000 0.302 48 V C -0.247 175.907 176.094 0.101 0.000 1.035 48 V CA -0.654 61.714 62.300 0.114 0.000 0.873 48 V CB 1.505 33.405 31.823 0.128 0.000 0.992 48 V HN 0.509 nan 8.190 nan 0.000 0.428 49 I N 4.415 125.052 120.570 0.112 0.000 2.371 49 I HA 0.642 4.813 4.170 0.000 0.000 0.290 49 I C 0.920 177.094 176.117 0.095 0.000 1.028 49 I CA 0.724 62.085 61.300 0.101 0.000 1.345 49 I CB 0.907 38.975 38.000 0.114 0.000 1.407 49 I HN 0.932 nan 8.210 nan 0.000 0.501 50 G N 5.032 113.869 108.800 0.060 0.000 2.712 50 G HA2 -0.185 3.776 3.960 0.000 0.000 0.683 50 G HA3 -0.185 3.776 3.960 0.000 0.000 0.683 50 G C -0.229 174.662 174.900 -0.015 0.000 1.320 50 G CA -0.488 44.624 45.100 0.021 0.000 0.847 50 G HN 0.603 nan 8.290 nan 0.000 0.553 51 D N -0.565 119.794 120.400 -0.069 0.000 2.301 51 D HA 0.056 4.696 4.640 0.000 0.000 0.206 51 D C 2.325 178.510 176.300 -0.191 0.000 0.979 51 D CA 0.637 54.576 54.000 -0.102 0.000 0.874 51 D CB -0.043 40.697 40.800 -0.100 0.000 0.968 51 D HN 0.467 nan 8.370 nan 0.000 0.510 52 R N -0.340 119.966 120.500 -0.324 0.000 2.091 52 R HA -0.122 4.218 4.340 0.000 0.000 0.238 52 R C 0.860 176.738 176.300 -0.703 0.000 1.136 52 R CA 1.269 56.989 56.100 -0.634 0.000 0.959 52 R CB -0.123 29.595 30.300 -0.969 0.000 0.856 52 R HN 0.254 nan 8.270 nan 0.000 0.437 53 W N -0.834 120.383 121.300 -0.138 0.000 3.239 53 W HA 0.370 5.030 4.660 0.000 0.000 0.368 53 W C 1.594 178.034 176.519 -0.131 0.000 1.154 53 W CA -0.258 56.963 57.345 -0.208 0.000 1.860 53 W CB 0.451 29.677 29.460 -0.389 0.000 1.094 53 W HN 0.139 nan 8.180 nan 0.000 0.643 54 A N 0.560 123.400 122.820 0.035 0.000 2.019 54 A HA -0.238 4.082 4.320 0.000 0.000 0.219 54 A C 1.866 179.448 177.584 -0.004 0.000 1.164 54 A CA 1.313 53.361 52.037 0.019 0.000 0.644 54 A CB -0.313 18.662 19.000 -0.042 0.000 0.805 54 A HN 0.440 nan 8.150 nan 0.000 0.449 55 Q N -0.528 119.245 119.800 -0.046 0.000 2.444 55 Q HA 0.179 4.519 4.340 0.000 0.000 0.206 55 Q C 1.363 177.422 176.000 0.098 0.000 0.948 55 Q CA 0.160 55.927 55.803 -0.060 0.000 0.946 55 Q CB -0.098 28.591 28.738 -0.082 0.000 1.027 55 Q HN 0.668 nan 8.270 nan 0.000 0.513 56 L N 0.870 122.160 121.223 0.112 0.000 2.478 56 L HA 0.001 4.341 4.340 0.000 0.000 0.223 56 L C 1.423 178.366 176.870 0.121 0.000 1.140 56 L CA 0.271 55.176 54.840 0.108 0.000 0.842 56 L CB -0.845 41.252 42.059 0.064 0.000 0.953 56 L HN 0.241 nan 8.230 nan 0.000 0.452 57 T N -2.730 111.920 114.554 0.161 0.000 2.748 57 T HA 0.215 4.565 4.350 0.000 0.000 0.304 57 T C 1.411 176.172 174.700 0.101 0.000 1.041 57 T CA 0.023 62.206 62.100 0.139 0.000 1.033 57 T CB 1.568 70.534 68.868 0.163 0.000 0.995 57 T HN 0.133 nan 8.240 nan 0.000 0.536 58 A N 0.380 123.235 122.820 0.057 0.000 2.070 58 A HA -0.040 4.280 4.320 0.000 0.000 0.220 58 A C 1.945 179.506 177.584 -0.038 0.000 1.159 58 A CA 1.284 53.335 52.037 0.023 0.000 0.656 58 A CB -0.741 18.276 19.000 0.028 0.000 0.800 58 A HN 0.887 nan 8.150 nan 0.000 0.453 59 D N -1.512 118.814 120.400 -0.123 0.000 2.347 59 D HA 0.037 4.677 4.640 0.000 0.000 0.215 59 D C 0.964 176.987 176.300 -0.462 0.000 0.976 59 D CA 0.931 54.742 54.000 -0.315 0.000 0.884 59 D CB 0.067 40.584 40.800 -0.471 0.000 0.915 59 D HN 0.729 nan 8.370 nan 0.000 0.526 60 H N -0.475 118.612 119.070 0.028 0.000 5.184 60 H HA 0.443 4.999 4.556 0.000 0.000 0.116 60 H C 1.520 176.865 175.328 0.028 0.000 1.337 60 H CA 0.161 56.225 56.048 0.026 0.000 0.532 60 H CB -0.081 29.698 29.762 0.028 0.000 1.643 60 H HN -0.107 nan 8.280 nan 0.000 0.225 61 A N 0.387 123.315 122.820 0.179 0.000 2.066 61 A HA -0.054 4.266 4.320 0.000 0.000 0.218 61 A C 0.324 177.953 177.584 0.075 0.000 1.157 61 A CA 1.223 53.321 52.037 0.102 0.000 0.670 61 A CB -0.494 18.560 19.000 0.090 0.000 0.804 61 A HN 0.726 nan 8.150 nan 0.000 0.453 62 D N -1.577 118.870 120.400 0.078 0.000 2.705 62 D HA -0.123 4.517 4.640 0.000 0.000 0.240 62 D C 0.273 176.603 176.300 0.050 0.000 1.137 62 D CA 0.910 54.945 54.000 0.057 0.000 0.677 62 D CB -0.994 39.829 40.800 0.038 0.000 1.049 62 D HN 0.470 nan 8.370 nan 0.000 0.427 63 Q N -0.266 119.569 119.800 0.059 0.000 2.118 63 Q HA 0.154 4.494 4.340 0.000 0.000 0.219 63 Q C 1.612 177.649 176.000 0.062 0.000 0.794 63 Q CA -0.351 55.483 55.803 0.051 0.000 1.035 63 Q CB 0.456 29.227 28.738 0.054 0.000 1.177 63 Q HN 0.453 nan 8.270 nan 0.000 0.478 64 L N 0.541 121.806 121.223 0.071 0.000 2.093 64 L HA 0.034 4.374 4.340 0.000 0.000 0.208 64 L C 1.910 178.841 176.870 0.102 0.000 1.085 64 L CA 2.261 57.156 54.840 0.093 0.000 0.755 64 L CB -0.702 41.414 42.059 0.096 0.000 0.904 64 L HN 0.244 nan 8.230 nan 0.000 0.435 65 G N -0.938 107.900 108.800 0.063 0.000 2.440 65 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 65 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 65 G C 1.524 176.417 174.900 -0.011 0.000 1.154 65 G CA 0.622 45.738 45.100 0.027 0.000 0.767 65 G HN 0.581 nan 8.290 nan 0.000 0.552 66 G N -0.225 108.569 108.800 -0.010 0.000 2.421 66 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 66 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 66 G C 1.643 176.522 174.900 -0.035 0.000 1.171 66 G CA 1.116 46.195 45.100 -0.036 0.000 0.775 66 G HN 0.425 nan 8.290 nan 0.000 0.543 67 Y N 1.618 121.849 120.300 -0.115 0.000 2.128 67 Y HA -0.113 4.438 4.550 0.000 0.000 0.284 67 Y C 2.990 178.806 175.900 -0.141 0.000 1.154 67 Y CA 1.865 59.851 58.100 -0.191 0.000 1.149 67 Y CB -0.135 38.154 38.460 -0.285 0.000 0.976 67 Y HN 0.096 nan 8.280 nan 0.000 0.505 68 R N -0.023 120.475 120.500 -0.005 0.000 2.241 68 R HA -0.121 4.219 4.340 0.000 0.000 0.224 68 R C 2.139 178.434 176.300 -0.008 0.000 1.101 68 R CA 1.408 57.512 56.100 0.006 0.000 0.995 68 R CB -0.459 29.925 30.300 0.141 0.000 0.870 68 R HN 0.441 nan 8.270 nan 0.000 0.463 69 I N 0.108 120.663 120.570 -0.025 0.000 2.194 69 I HA -0.248 3.922 4.170 0.000 0.000 0.246 69 I C 2.530 178.611 176.117 -0.059 0.000 1.093 69 I CA 1.660 62.987 61.300 0.045 0.000 1.355 69 I CB -0.598 37.401 38.000 -0.001 0.000 1.046 69 I HN 0.306 nan 8.210 nan 0.000 0.413 70 G N 0.060 108.729 108.800 -0.218 0.000 2.408 70 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 70 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 70 G C 1.519 176.253 174.900 -0.276 0.000 1.150 70 G CA 0.432 45.368 45.100 -0.274 0.000 0.776 70 G HN 0.415 nan 8.290 nan 0.000 0.542 71 E N -0.260 119.749 120.200 -0.318 0.000 2.077 71 E HA -0.099 4.251 4.350 0.000 0.000 0.193 71 E C 2.394 178.762 176.600 -0.386 0.000 0.989 71 E CA 0.775 56.988 56.400 -0.312 0.000 0.800 71 E CB -0.179 29.404 29.700 -0.195 0.000 0.746 71 E HN 0.345 nan 8.360 nan 0.000 0.452 72 L N 1.132 122.252 121.223 -0.171 0.000 2.056 72 L HA -0.132 4.208 4.340 0.000 0.000 0.207 72 L C 2.236 179.039 176.870 -0.112 0.000 1.078 72 L CA 1.893 56.690 54.840 -0.072 0.000 0.749 72 L CB -0.708 41.410 42.059 0.097 0.000 0.901 72 L HN 0.009 nan 8.230 nan 0.000 0.433 73 T N -0.035 114.463 114.554 -0.094 0.000 2.746 73 T HA -0.175 4.175 4.350 0.000 0.000 0.267 73 T C 1.913 176.548 174.700 -0.109 0.000 1.039 73 T CA 1.422 63.471 62.100 -0.085 0.000 1.142 73 T CB -0.558 68.269 68.868 -0.067 0.000 0.866 73 T HN 0.534 nan 8.240 nan 0.000 0.444 74 A N 1.459 124.192 122.820 -0.145 0.000 1.902 74 A HA 0.111 4.431 4.320 0.000 0.000 0.217 74 A C 2.648 180.147 177.584 -0.141 0.000 1.181 74 A CA 1.952 53.907 52.037 -0.137 0.000 0.623 74 A CB -1.163 17.747 19.000 -0.150 0.000 0.818 74 A HN 0.514 nan 8.150 nan 0.000 0.443 75 A N -0.218 122.478 122.820 -0.208 0.000 1.858 75 A HA -0.063 4.257 4.320 0.000 0.000 0.216 75 A C 2.190 179.721 177.584 -0.088 0.000 1.190 75 A CA 1.539 53.477 52.037 -0.166 0.000 0.617 75 A CB -0.717 18.121 19.000 -0.270 0.000 0.827 75 A HN 0.471 nan 8.150 nan 0.000 0.443 76 L N -1.061 120.112 121.223 -0.083 0.000 2.042 76 L HA -0.235 4.105 4.340 0.000 0.000 0.210 76 L C 2.885 179.711 176.870 -0.074 0.000 1.076 76 L CA 1.718 56.514 54.840 -0.073 0.000 0.749 76 L CB -0.475 41.541 42.059 -0.072 0.000 0.893 76 L HN 0.367 nan 8.230 nan 0.000 0.432 77 R N -0.331 120.125 120.500 -0.073 0.000 2.115 77 R HA -0.105 4.235 4.340 0.000 0.000 0.230 77 R C 2.391 178.656 176.300 -0.059 0.000 1.111 77 R CA 1.125 57.187 56.100 -0.064 0.000 0.976 77 R CB -0.419 29.845 30.300 -0.060 0.000 0.870 77 R HN 0.357 nan 8.270 nan 0.000 0.445 78 A N 0.961 123.745 122.820 -0.060 0.000 1.972 78 A HA -0.081 4.239 4.320 0.000 0.000 0.219 78 A C 1.915 179.469 177.584 -0.049 0.000 1.169 78 A CA 1.057 53.064 52.037 -0.049 0.000 0.635 78 A CB -0.268 18.705 19.000 -0.046 0.000 0.810 78 A HN 0.196 nan 8.150 nan 0.000 0.446 79 L N -1.494 119.694 121.223 -0.059 0.000 2.592 79 L HA 0.234 4.574 4.340 0.000 0.000 0.227 79 L C 1.569 178.398 176.870 -0.069 0.000 1.127 79 L CA 0.490 55.291 54.840 -0.066 0.000 0.884 79 L CB -0.138 41.871 42.059 -0.084 0.000 1.065 79 L HN 0.558 nan 8.230 nan 0.000 0.457 80 G N 0.285 109.045 108.800 -0.067 0.000 2.141 80 G HA2 -0.231 3.730 3.960 0.000 0.000 0.242 80 G HA3 -0.231 3.730 3.960 0.000 0.000 0.242 80 G C 0.080 174.928 174.900 -0.086 0.000 0.982 80 G CA -0.088 44.971 45.100 -0.070 0.000 0.662 80 G HN 0.101 nan 8.290 nan 0.000 0.527 81 V N 1.486 121.345 119.914 -0.092 0.000 2.383 81 V HA 0.435 4.555 4.120 0.000 0.000 0.275 81 V C 1.582 177.626 176.094 -0.084 0.000 1.036 81 V CA 0.568 62.802 62.300 -0.110 0.000 0.889 81 V CB 1.489 33.247 31.823 -0.109 0.000 0.985 81 V HN 0.309 nan 8.190 nan 0.000 0.459 82 S N 3.290 118.942 115.700 -0.080 0.000 2.402 82 S HA 0.152 4.622 4.470 0.000 0.000 0.229 82 S C 0.678 175.255 174.600 -0.037 0.000 1.021 82 S CA 1.082 59.251 58.200 -0.051 0.000 0.974 82 S CB 0.060 63.237 63.200 -0.039 0.000 0.800 82 S HN 1.057 nan 8.310 nan 0.000 0.484 83 A N 0.929 123.731 122.820 -0.030 0.000 2.604 83 A HA 0.658 4.978 4.320 0.000 0.000 0.295 83 A C -3.068 174.497 177.584 -0.033 0.000 1.067 83 A CA -1.516 50.508 52.037 -0.022 0.000 0.683 83 A CB 0.660 19.660 19.000 -0.001 0.000 1.281 83 A HN 0.052 nan 8.150 nan 0.000 0.407 84 P HA 0.646 nan 4.420 nan 0.000 0.276 84 P C -0.929 176.289 177.300 -0.136 0.000 1.252 84 P CA -0.142 62.862 63.100 -0.159 0.000 0.802 84 P CB 0.766 32.305 31.700 -0.268 0.000 1.035 85 I N 1.089 121.528 120.570 -0.219 0.000 2.468 85 I HA 0.257 4.427 4.170 0.000 0.000 0.285 85 I C -0.711 175.285 176.117 -0.202 0.000 1.039 85 I CA -0.753 60.477 61.300 -0.117 0.000 1.074 85 I CB 1.265 39.239 38.000 -0.042 0.000 1.228 85 I HN 0.225 nan 8.210 nan 0.000 0.436 86 Y N 5.556 125.864 120.300 0.013 0.000 2.320 86 Y HA 0.365 4.915 4.550 0.000 0.000 0.334 86 Y C 0.106 176.021 175.900 0.025 0.000 1.055 86 Y CA -0.732 57.374 58.100 0.010 0.000 1.143 86 Y CB 1.475 39.930 38.460 -0.009 0.000 1.193 86 Y HN 0.405 nan 8.280 nan 0.000 0.477 87 L N 3.611 124.953 121.223 0.200 0.000 2.534 87 L HA 0.310 4.650 4.340 0.000 0.000 0.271 87 L C 1.096 178.134 176.870 0.281 0.000 1.178 87 L CA 1.301 56.280 54.840 0.231 0.000 0.907 87 L CB -0.213 41.989 42.059 0.239 0.000 1.164 87 L HN 0.929 nan 8.230 nan 0.000 0.482 88 G N 2.396 111.318 108.800 0.203 0.000 2.179 88 G HA2 0.037 3.997 3.960 0.000 0.000 0.260 88 G HA3 0.037 3.997 3.960 0.000 0.000 0.260 88 G C 0.810 175.639 174.900 -0.119 0.000 0.977 88 G CA 0.033 45.120 45.100 -0.023 0.000 0.641 88 G HN 2.026 nan 8.290 nan 0.000 0.533 89 G N -1.241 107.554 108.800 -0.010 0.000 2.675 89 G HA2 0.486 4.446 3.960 0.000 0.000 0.686 89 G HA3 0.486 4.446 3.960 0.000 0.000 0.686 89 G C 0.162 175.033 174.900 -0.048 0.000 1.215 89 G CA 0.787 45.874 45.100 -0.022 0.000 0.777 89 G HN 2.184 nan 8.290 nan 0.000 0.638 90 A N 0.474 123.259 122.820 -0.060 0.000 2.515 90 A HA 0.680 5.000 4.320 0.000 0.000 0.263 90 A C 1.918 179.339 177.584 -0.273 0.000 1.096 90 A CA 2.075 53.940 52.037 -0.287 0.000 0.769 90 A CB -0.222 18.586 19.000 -0.319 0.000 1.040 90 A HN 2.954 nan 8.150 nan 0.000 0.505 91 G N 2.139 110.761 108.800 -0.296 0.000 2.176 91 G HA2 -0.274 3.686 3.960 0.000 0.000 0.232 91 G HA3 -0.274 3.686 3.960 0.000 0.000 0.232 91 G C 1.107 175.889 174.900 -0.197 0.000 0.986 91 G CA 0.823 45.798 45.100 -0.208 0.000 0.643 91 G HN 0.970 nan 8.290 nan 0.000 0.522 92 R N -0.409 119.929 120.500 -0.270 0.000 2.080 92 R HA 0.018 4.358 4.340 0.000 0.000 0.236 92 R C 0.590 176.562 176.300 -0.547 0.000 1.137 92 R CA 1.812 57.592 56.100 -0.533 0.000 0.943 92 R CB -0.086 29.692 30.300 -0.870 0.000 0.846 92 R HN 0.428 nan 8.270 nan 0.000 0.431 93 W N 1.148 122.472 121.300 0.041 0.000 2.600 93 W HA 0.435 5.095 4.660 0.000 0.000 0.325 93 W C -0.195 176.356 176.519 0.054 0.000 1.034 93 W CA -1.121 56.282 57.345 0.096 0.000 1.226 93 W CB 0.749 30.351 29.460 0.237 0.000 1.379 93 W HN 0.066 nan 8.180 nan 0.000 0.466 94 R N 2.229 122.898 120.500 0.282 0.000 2.441 94 R HA 0.066 4.406 4.340 0.000 0.000 0.284 94 R C 0.232 176.647 176.300 0.191 0.000 1.070 94 R CA -0.397 55.806 56.100 0.173 0.000 1.047 94 R CB 0.653 31.030 30.300 0.128 0.000 1.016 94 R HN 0.357 nan 8.270 nan 0.000 0.477 95 D N 1.730 122.209 120.400 0.133 0.000 2.525 95 D HA -0.070 4.570 4.640 0.000 0.000 0.235 95 D C -0.343 176.063 176.300 0.176 0.000 1.137 95 D CA 0.415 54.499 54.000 0.140 0.000 0.868 95 D CB 0.832 41.712 40.800 0.132 0.000 1.180 95 D HN 0.510 nan 8.370 nan 0.000 0.465 105 S N -0.332 115.388 115.700 0.034 0.000 2.536 105 S HA 0.310 4.780 4.470 0.000 0.000 0.287 105 S C -0.654 173.976 174.600 0.050 0.000 1.101 105 S CA -0.596 57.630 58.200 0.044 0.000 0.950 105 S CB 1.963 65.200 63.200 0.060 0.000 1.056 105 S HN 0.451 nan 8.310 nan 0.000 0.481 106 Q N 2.279 122.110 119.800 0.052 0.000 2.365 106 Q HA 0.095 4.435 4.340 0.000 0.000 0.203 106 Q C 0.625 176.686 176.000 0.101 0.000 0.929 106 Q CA 0.283 56.123 55.803 0.062 0.000 0.948 106 Q CB 0.167 28.934 28.738 0.048 0.000 1.043 106 Q HN 0.731 nan 8.270 nan 0.000 0.505 107 R N -1.051 119.525 120.500 0.127 0.000 2.642 107 R HA 0.321 4.661 4.340 0.000 0.000 0.435 107 R C -0.232 176.251 176.300 0.305 0.000 1.046 107 R CA -0.409 55.828 56.100 0.228 0.000 1.103 107 R CB 0.396 30.782 30.300 0.143 0.000 1.425 107 R HN -0.143 nan 8.270 nan 0.000 0.586 108 R N 0.653 121.272 120.500 0.199 0.000 2.522 108 R HA -0.007 4.333 4.340 0.000 0.000 0.284 108 R C 0.299 176.720 176.300 0.202 0.000 1.032 108 R CA -0.210 56.001 56.100 0.184 0.000 1.049 108 R CB 0.252 30.601 30.300 0.081 0.000 0.956 108 R HN 0.127 nan 8.270 nan 0.000 0.422 109 F N 4.293 124.285 119.950 0.070 0.000 2.126 109 F HA -0.231 4.296 4.527 0.000 0.000 0.299 109 F C 1.995 177.590 175.800 -0.342 0.000 1.096 109 F CA 2.013 59.972 58.000 -0.069 0.000 1.255 109 F CB -0.382 38.657 39.000 0.066 0.000 0.997 109 F HN 0.391 nan 8.300 nan 0.000 0.479 110 V N -2.124 117.510 119.914 -0.467 0.000 2.720 110 V HA -0.200 3.921 4.120 0.000 0.000 0.256 110 V C 1.317 176.988 176.094 -0.705 0.000 1.082 110 V CA 2.245 63.988 62.300 -0.929 0.000 1.101 110 V CB -0.872 30.692 31.823 -0.432 0.000 0.693 110 V HN 0.236 nan 8.190 nan 0.000 0.479 111 D N 0.822 121.006 120.400 -0.360 0.000 2.369 111 D HA 0.412 5.053 4.640 0.000 0.000 0.211 111 D C 1.053 177.262 176.300 -0.153 0.000 1.077 111 D CA 0.738 54.618 54.000 -0.201 0.000 0.842 111 D CB 0.483 41.232 40.800 -0.085 0.000 0.947 111 D HN 0.653 nan 8.370 nan 0.000 0.509 112 A N 0.845 123.514 122.820 -0.251 0.000 2.445 112 A HA 0.055 4.376 4.320 0.000 0.000 0.242 112 A C 0.417 177.907 177.584 -0.157 0.000 1.075 112 A CA -0.174 51.728 52.037 -0.225 0.000 0.777 112 A CB 0.386 18.920 19.000 -0.778 0.000 1.013 112 A HN -0.075 nan 8.150 nan 0.000 0.493 113 D N 2.308 122.685 120.400 -0.038 0.000 2.371 113 D HA 0.132 4.772 4.640 0.000 0.000 0.256 113 D C -1.290 174.983 176.300 -0.045 0.000 1.193 113 D CA -1.550 52.444 54.000 -0.009 0.000 0.881 113 D CB 1.077 41.912 40.800 0.059 0.000 1.143 113 D HN 0.216 nan 8.370 nan 0.000 0.473 114 P HA -0.125 nan 4.420 nan 0.000 0.222 114 P C 1.107 178.410 177.300 0.005 0.000 1.147 114 P CA 0.738 63.805 63.100 -0.055 0.000 0.790 114 P CB 0.353 32.025 31.700 -0.046 0.000 0.780 115 R N -0.180 120.340 120.500 0.033 0.000 2.159 115 R HA -0.131 4.210 4.340 0.000 0.000 0.237 115 R C 2.507 178.873 176.300 0.110 0.000 1.131 115 R CA 1.426 57.565 56.100 0.065 0.000 0.982 115 R CB -0.358 29.970 30.300 0.048 0.000 0.868 115 R HN 0.404 nan 8.270 nan 0.000 0.453 116 Q N -1.017 118.861 119.800 0.130 0.000 2.200 116 Q HA -0.041 4.299 4.340 0.000 0.000 0.197 116 Q C 2.232 178.375 176.000 0.238 0.000 0.953 116 Q CA 1.584 57.541 55.803 0.255 0.000 0.851 116 Q CB 0.192 29.193 28.738 0.438 0.000 0.938 116 Q HN 0.417 nan 8.270 nan 0.000 0.488 117 T N -1.167 113.367 114.554 -0.034 0.000 2.737 117 T HA -0.071 4.279 4.350 0.000 0.000 0.265 117 T C 2.051 176.767 174.700 0.027 0.000 1.038 117 T CA 1.179 63.191 62.100 -0.147 0.000 1.144 117 T CB -0.650 67.994 68.868 -0.372 0.000 0.866 117 T HN -0.001 nan 8.240 nan 0.000 0.434 118 V N 2.090 122.009 119.914 0.009 0.000 2.358 118 V HA 0.035 4.155 4.120 0.000 0.000 0.246 118 V C 3.135 179.262 176.094 0.056 0.000 1.047 118 V CA 1.746 64.053 62.300 0.011 0.000 1.035 118 V CB -1.547 30.279 31.823 0.005 0.000 0.658 118 V HN 0.685 nan 8.190 nan 0.000 0.452 119 G N -0.168 108.733 108.800 0.168 0.000 2.440 119 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 119 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 119 G C 1.764 176.757 174.900 0.155 0.000 1.154 119 G CA 1.166 46.411 45.100 0.242 0.000 0.767 119 G HN 0.610 nan 8.290 nan 0.000 0.552 120 A N 0.146 123.070 122.820 0.174 0.000 1.902 120 A HA 0.097 4.417 4.320 0.000 0.000 0.217 120 A C 2.344 179.988 177.584 0.099 0.000 1.181 120 A CA 1.649 53.790 52.037 0.172 0.000 0.623 120 A CB -0.390 18.791 19.000 0.302 0.000 0.818 120 A HN 0.406 nan 8.150 nan 0.000 0.443 121 L N -0.333 120.932 121.223 0.070 0.000 2.109 121 L HA -0.028 4.312 4.340 0.000 0.000 0.207 121 L C 2.376 179.217 176.870 -0.048 0.000 1.086 121 L CA 1.445 56.292 54.840 0.011 0.000 0.760 121 L CB -0.422 41.640 42.059 0.005 0.000 0.910 121 L HN 0.143 nan 8.230 nan 0.000 0.437 122 V N 0.043 119.900 119.914 -0.095 0.000 2.332 122 V HA -0.326 3.794 4.120 0.000 0.000 0.248 122 V C 2.780 178.826 176.094 -0.081 0.000 1.055 122 V CA 1.654 63.855 62.300 -0.166 0.000 1.038 122 V CB -1.257 30.303 31.823 -0.438 0.000 0.651 122 V HN 0.590 nan 8.190 nan 0.000 0.450 123 A N -0.161 122.644 122.820 -0.025 0.000 1.908 123 A HA -0.198 4.122 4.320 0.000 0.000 0.218 123 A C 2.162 179.723 177.584 -0.039 0.000 1.181 123 A CA 2.062 54.096 52.037 -0.006 0.000 0.627 123 A CB -0.534 18.482 19.000 0.027 0.000 0.818 123 A HN 0.527 nan 8.150 nan 0.000 0.445 124 I N -0.437 120.108 120.570 -0.042 0.000 2.179 124 I HA -0.255 3.915 4.170 0.000 0.000 0.242 124 I C 2.322 178.373 176.117 -0.110 0.000 1.088 124 I CA 1.380 62.634 61.300 -0.076 0.000 1.357 124 I CB -0.357 37.609 38.000 -0.057 0.000 1.051 124 I HN 0.294 nan 8.210 nan 0.000 0.409 125 I N 0.437 120.954 120.570 -0.088 0.000 2.163 125 I HA -0.301 3.869 4.170 0.000 0.000 0.243 125 I C 2.669 178.720 176.117 -0.110 0.000 1.085 125 I CA 1.515 62.766 61.300 -0.081 0.000 1.347 125 I CB -0.414 37.567 38.000 -0.032 0.000 1.044 125 I HN 0.156 nan 8.210 nan 0.000 0.408 126 R N 0.177 120.638 120.500 -0.066 0.000 2.148 126 R HA -0.174 4.166 4.340 0.000 0.000 0.227 126 R C 2.167 178.384 176.300 -0.138 0.000 1.103 126 R CA 1.130 57.195 56.100 -0.057 0.000 0.983 126 R CB -0.216 30.084 30.300 0.001 0.000 0.874 126 R HN 0.479 nan 8.270 nan 0.000 0.451 127 E N 0.925 121.036 120.200 -0.148 0.000 2.033 127 E HA -0.103 4.247 4.350 0.000 0.000 0.189 127 E C 1.811 178.258 176.600 -0.255 0.000 0.979 127 E CA 0.700 56.998 56.400 -0.170 0.000 0.802 127 E CB 0.150 29.765 29.700 -0.141 0.000 0.763 127 E HN 0.235 nan 8.360 nan 0.000 0.449 128 L N 0.148 121.194 121.223 -0.296 0.000 2.240 128 L HA 0.089 4.429 4.340 0.000 0.000 0.211 128 L C 0.604 177.187 176.870 -0.478 0.000 1.106 128 L CA 0.286 54.915 54.840 -0.352 0.000 0.793 128 L CB -0.150 41.702 42.059 -0.345 0.000 0.927 128 L HN 0.103 nan 8.230 nan 0.000 0.446 129 R N -0.757 119.330 120.500 -0.688 0.000 3.188 129 R HA -0.133 4.207 4.340 0.000 0.000 0.247 129 R C -2.315 173.452 176.300 -0.889 0.000 0.918 129 R CA -0.256 54.954 56.100 -1.482 0.000 0.629 129 R CB -1.847 27.415 30.300 -1.731 0.000 1.087 129 R HN 0.270 nan 8.270 nan 0.000 0.462 130 P HA -0.073 nan 4.420 nan 0.000 0.268 130 P C 0.159 177.671 177.300 0.353 0.000 1.204 130 P CA 0.406 63.474 63.100 -0.053 0.000 0.768 130 P CB 0.458 32.149 31.700 -0.015 0.000 0.842 131 H N 0.233 119.433 119.070 0.217 0.000 2.428 131 H HA 0.061 4.617 4.556 0.000 0.000 0.296 131 H C 0.466 175.881 175.328 0.145 0.000 1.062 131 H CA 0.276 56.487 56.048 0.271 0.000 1.350 131 H CB 0.373 30.280 29.762 0.241 0.000 1.403 131 H HN 0.133 nan 8.280 nan 0.000 0.533 132 V N 1.484 121.492 119.914 0.156 0.000 2.709 132 V HA 0.265 4.385 4.120 0.000 0.000 0.308 132 V C -0.579 175.490 176.094 -0.041 0.000 1.062 132 V CA -0.808 61.522 62.300 0.051 0.000 0.901 132 V CB 2.744 34.532 31.823 -0.058 0.000 1.003 132 V HN -0.099 nan 8.190 nan 0.000 0.425 133 V N 4.647 124.572 119.914 0.018 0.000 2.604 133 V HA 0.636 4.756 4.120 0.000 0.000 0.305 133 V C -0.535 175.598 176.094 0.066 0.000 1.043 133 V CA -0.575 61.718 62.300 -0.012 0.000 0.888 133 V CB 2.163 33.987 31.823 0.001 0.000 0.995 133 V HN 0.607 nan 8.190 nan 0.000 0.429 134 V N 3.555 123.369 119.914 -0.167 0.000 2.588 134 V HA 0.803 4.923 4.120 0.000 0.000 0.304 134 V C -0.045 176.005 176.094 -0.074 0.000 1.042 134 V CA -0.104 62.123 62.300 -0.122 0.000 0.877 134 V CB 2.067 33.638 31.823 -0.419 0.000 0.996 134 V HN 1.007 nan 8.190 nan 0.000 0.425 135 T N 2.365 116.921 114.554 0.005 0.000 2.645 135 T HA 0.591 4.941 4.350 0.000 0.000 0.300 135 T C -1.242 173.344 174.700 -0.190 0.000 1.210 135 T CA -0.394 61.564 62.100 -0.236 0.000 1.034 135 T CB 0.995 69.817 68.868 -0.078 0.000 1.537 135 T HN 0.342 nan 8.240 nan 0.000 0.492 136 Y N 2.138 122.456 120.300 0.030 0.000 2.385 136 Y HA 0.317 4.867 4.550 0.000 0.000 0.346 136 Y C 1.327 177.131 175.900 -0.160 0.000 1.270 136 Y CA -0.328 57.766 58.100 -0.010 0.000 1.472 136 Y CB 0.153 38.614 38.460 0.001 0.000 1.354 136 Y HN 0.676 nan 8.280 nan 0.000 0.611 137 D N 0.447 120.734 120.400 -0.189 0.000 2.414 137 D HA 0.083 4.723 4.640 0.000 0.000 0.251 137 D C -2.170 173.557 176.300 -0.956 0.000 1.252 137 D CA -2.158 51.305 54.000 -0.895 0.000 0.999 137 D CB 0.101 40.615 40.800 -0.477 0.000 1.093 137 D HN 0.171 nan 8.370 nan 0.000 0.515 138 P HA -0.075 nan 4.420 nan 0.000 0.222 138 P C 0.650 177.599 177.300 -0.585 0.000 1.147 138 P CA 1.194 63.547 63.100 -1.245 0.000 0.790 138 P CB 0.043 31.288 31.700 -0.758 0.000 0.780 139 N N -1.015 117.475 118.700 -0.349 0.000 2.398 139 N HA 0.079 4.819 4.740 0.000 0.000 0.188 139 N C 0.924 176.380 175.510 -0.091 0.000 1.122 139 N CA 0.681 53.640 53.050 -0.153 0.000 0.866 139 N CB -0.691 37.765 38.487 -0.051 0.000 0.970 139 N HN -0.024 nan 8.380 nan 0.000 0.462 140 G N -0.854 107.883 108.800 -0.106 0.000 2.198 140 G HA2 -0.178 3.782 3.960 0.000 0.000 0.260 140 G HA3 -0.178 3.782 3.960 0.000 0.000 0.260 140 G C 0.948 175.828 174.900 -0.033 0.000 1.025 140 G CA 0.599 45.680 45.100 -0.031 0.000 0.769 140 G HN 0.886 nan 8.290 nan 0.000 0.507 141 G N -0.420 108.374 108.800 -0.009 0.000 2.950 141 G HA2 -0.313 3.648 3.960 0.000 0.000 0.299 141 G HA3 -0.313 3.648 3.960 0.000 0.000 0.299 141 G C 0.725 175.687 174.900 0.104 0.000 1.310 141 G CA 0.842 45.923 45.100 -0.031 0.000 0.994 141 G HN 1.005 nan 8.290 nan 0.000 0.575 142 Y N 2.950 123.267 120.300 0.027 0.000 2.470 142 Y HA 0.434 4.984 4.550 0.000 0.000 0.284 142 Y C 2.217 178.102 175.900 -0.025 0.000 1.188 142 Y CA 0.331 58.441 58.100 0.016 0.000 1.269 142 Y CB 0.031 38.491 38.460 -0.000 0.000 1.094 142 Y HN 1.836 nan 8.280 nan 0.000 0.518 143 G N -0.330 108.522 108.800 0.088 0.000 2.141 143 G HA2 -0.323 3.637 3.960 0.000 0.000 0.231 143 G HA3 -0.323 3.637 3.960 0.000 0.000 0.231 143 G C 0.017 174.907 174.900 -0.017 0.000 0.984 143 G CA 0.023 45.136 45.100 0.022 0.000 0.660 143 G HN 0.562 nan 8.290 nan 0.000 0.525 144 H N 1.415 120.383 119.070 -0.169 0.000 2.886 144 H HA 0.382 4.938 4.556 0.000 0.000 0.329 144 H C -0.555 174.728 175.328 -0.076 0.000 1.044 144 H CA -0.148 55.785 56.048 -0.192 0.000 1.456 144 H CB 1.070 30.558 29.762 -0.457 0.000 1.464 144 H HN 0.067 nan 8.280 nan 0.000 0.573 145 P HA -0.191 nan 4.420 nan 0.000 0.216 145 P C 0.790 178.179 177.300 0.149 0.000 1.150 145 P CA 1.397 64.451 63.100 -0.077 0.000 0.843 145 P CB 0.334 31.930 31.700 -0.172 0.000 0.787 146 D N -1.905 118.736 120.400 0.401 0.000 2.178 146 D HA -0.136 4.504 4.640 0.000 0.000 0.202 146 D C 1.911 178.548 176.300 0.562 0.000 0.974 146 D CA 1.065 55.392 54.000 0.544 0.000 0.841 146 D CB -0.712 40.386 40.800 0.497 0.000 0.953 146 D HN 0.441 nan 8.370 nan 0.000 0.478 147 H N -0.083 119.143 119.070 0.261 0.000 2.389 147 H HA -0.017 4.539 4.556 0.000 0.000 0.299 147 H C 2.248 177.620 175.328 0.075 0.000 1.081 147 H CA 0.352 56.336 56.048 -0.106 0.000 1.345 147 H CB 0.403 29.737 29.762 -0.713 0.000 1.393 147 H HN -0.047 nan 8.280 nan 0.000 0.520 148 V N 0.609 120.643 119.914 0.199 0.000 2.343 148 V HA -0.278 3.842 4.120 0.000 0.000 0.247 148 V C 2.173 178.389 176.094 0.204 0.000 1.051 148 V CA 2.116 64.496 62.300 0.134 0.000 1.036 148 V CB -0.540 31.314 31.823 0.052 0.000 0.654 148 V HN 0.452 nan 8.190 nan 0.000 0.451 149 H N 0.266 119.405 119.070 0.116 0.000 2.389 149 H HA -0.109 4.447 4.556 0.000 0.000 0.299 149 H C 2.378 177.781 175.328 0.125 0.000 1.081 149 H CA 2.029 58.076 56.048 -0.001 0.000 1.345 149 H CB -0.206 29.414 29.762 -0.237 0.000 1.393 149 H HN 0.348 nan 8.280 nan 0.000 0.520 150 T N -0.961 113.851 114.554 0.429 0.000 2.720 150 T HA -0.233 4.117 4.350 0.000 0.000 0.268 150 T C 1.688 176.548 174.700 0.267 0.000 1.037 150 T CA 1.783 64.149 62.100 0.443 0.000 1.144 150 T CB -0.484 68.729 68.868 0.575 0.000 0.864 150 T HN 0.628 nan 8.240 nan 0.000 0.444 151 H N 0.745 119.938 119.070 0.205 0.000 2.319 151 H HA -0.092 4.464 4.556 0.000 0.000 0.299 151 H C 2.231 177.589 175.328 0.051 0.000 1.092 151 H CA 2.079 58.197 56.048 0.116 0.000 1.302 151 H CB -0.321 29.457 29.762 0.027 0.000 1.373 151 H HN 0.183 nan 8.280 nan 0.000 0.497 152 T N -0.063 114.576 114.554 0.142 0.000 2.708 152 T HA -0.132 4.218 4.350 0.000 0.000 0.266 152 T C 2.222 176.835 174.700 -0.143 0.000 1.037 152 T CA 1.342 63.445 62.100 0.005 0.000 1.146 152 T CB -0.445 68.372 68.868 -0.086 0.000 0.865 152 T HN 0.157 nan 8.240 nan 0.000 0.435 153 V N 1.586 121.358 119.914 -0.237 0.000 2.343 153 V HA -0.196 3.924 4.120 0.000 0.000 0.247 153 V C 2.783 178.816 176.094 -0.101 0.000 1.051 153 V CA 2.066 64.254 62.300 -0.187 0.000 1.036 153 V CB -1.104 30.633 31.823 -0.143 0.000 0.654 153 V HN 0.527 nan 8.190 nan 0.000 0.451 154 T N -0.743 113.771 114.554 -0.066 0.000 2.812 154 T HA -0.164 4.187 4.350 0.000 0.000 0.264 154 T C 1.982 176.572 174.700 -0.183 0.000 1.042 154 T CA 1.941 63.989 62.100 -0.087 0.000 1.140 154 T CB -0.360 68.504 68.868 -0.005 0.000 0.870 154 T HN 0.531 nan 8.240 nan 0.000 0.445 155 T N 2.177 116.657 114.554 -0.123 0.000 2.684 155 T HA -0.096 4.255 4.350 0.000 0.000 0.267 155 T C 2.380 177.005 174.700 -0.126 0.000 1.036 155 T CA 1.316 63.364 62.100 -0.088 0.000 1.148 155 T CB -0.594 68.253 68.868 -0.034 0.000 0.863 155 T HN 0.428 nan 8.240 nan 0.000 0.436 156 A N 1.316 124.076 122.820 -0.100 0.000 1.933 156 A HA 0.128 4.449 4.320 0.000 0.000 0.218 156 A C 2.617 180.126 177.584 -0.125 0.000 1.175 156 A CA 1.884 53.869 52.037 -0.086 0.000 0.628 156 A CB -1.033 17.926 19.000 -0.069 0.000 0.814 156 A HN 0.522 nan 8.150 nan 0.000 0.444 157 A N -0.765 121.960 122.820 -0.157 0.000 1.930 157 A HA 0.068 4.388 4.320 0.000 0.000 0.217 157 A C 2.199 179.649 177.584 -0.224 0.000 1.175 157 A CA 1.614 53.539 52.037 -0.186 0.000 0.627 157 A CB -0.722 18.186 19.000 -0.154 0.000 0.815 157 A HN 0.351 nan 8.150 nan 0.000 0.443 158 V N -0.230 119.500 119.914 -0.306 0.000 2.358 158 V HA -0.203 3.917 4.120 0.000 0.000 0.246 158 V C 3.040 178.988 176.094 -0.245 0.000 1.047 158 V CA 1.770 63.851 62.300 -0.365 0.000 1.035 158 V CB -1.119 30.252 31.823 -0.754 0.000 0.658 158 V HN 0.608 nan 8.190 nan 0.000 0.452 159 A N 0.216 122.918 122.820 -0.197 0.000 1.851 159 A HA -0.165 4.155 4.320 0.000 0.000 0.216 159 A C 2.426 179.951 177.584 -0.099 0.000 1.195 159 A CA 2.309 54.275 52.037 -0.119 0.000 0.622 159 A CB -0.970 17.986 19.000 -0.073 0.000 0.831 159 A HN 0.570 nan 8.150 nan 0.000 0.444 160 A N -0.380 122.377 122.820 -0.106 0.000 1.972 160 A HA 0.193 4.514 4.320 0.000 0.000 0.219 160 A C 2.451 179.959 177.584 -0.126 0.000 1.169 160 A CA 1.961 53.941 52.037 -0.095 0.000 0.635 160 A CB -0.954 17.962 19.000 -0.140 0.000 0.810 160 A HN 1.136 nan 8.150 nan 0.000 0.446 161 A N -0.400 122.327 122.820 -0.155 0.000 2.019 161 A HA 0.287 4.607 4.320 0.000 0.000 0.219 161 A C 1.566 179.136 177.584 -0.023 0.000 1.164 161 A CA 1.474 53.456 52.037 -0.091 0.000 0.644 161 A CB -0.972 17.994 19.000 -0.056 0.000 0.805 161 A HN 0.752 nan 8.150 nan 0.000 0.449 169 D N 0.444 120.815 120.400 -0.049 0.000 2.371 169 D HA 0.117 4.757 4.640 0.000 0.000 0.221 169 D C 0.070 176.081 176.300 -0.482 0.000 0.986 169 D CA 1.590 55.442 54.000 -0.246 0.000 0.899 169 D CB -0.111 40.505 40.800 -0.307 0.000 0.902 169 D HN 0.611 nan 8.370 nan 0.000 0.530 170 H N -0.627 118.449 119.070 0.010 0.000 2.622 170 H HA 0.416 4.973 4.556 0.000 0.000 0.363 170 H C -1.917 173.420 175.328 0.014 0.000 1.151 170 H CA -1.694 54.362 56.048 0.014 0.000 1.184 170 H CB 1.195 30.965 29.762 0.013 0.000 1.643 170 H HN -0.162 nan 8.280 nan 0.000 0.531 171 P HA 0.325 nan 4.420 nan 0.000 0.274 171 P C 0.398 177.742 177.300 0.074 0.000 1.256 171 P CA -0.007 63.137 63.100 0.073 0.000 0.795 171 P CB 0.470 32.203 31.700 0.054 0.000 1.038 172 G N 0.309 109.138 108.800 0.048 0.000 2.828 172 G HA2 -0.131 3.829 3.960 0.000 0.000 0.463 172 G HA3 -0.131 3.829 3.960 0.000 0.000 0.463 172 G C -1.253 173.676 174.900 0.049 0.000 1.394 172 G CA -0.720 44.404 45.100 0.039 0.000 0.862 172 G HN 0.570 nan 8.290 nan 0.000 0.540 173 D N 1.889 122.317 120.400 0.046 0.000 2.343 173 D HA 0.476 5.116 4.640 0.000 0.000 0.255 173 D C -1.767 174.592 176.300 0.098 0.000 1.187 173 D CA -0.546 53.493 54.000 0.065 0.000 0.875 173 D CB 0.801 41.640 40.800 0.065 0.000 1.136 173 D HN 0.239 nan 8.370 nan 0.000 0.469 174 P HA 0.012 nan 4.420 nan 0.000 0.265 174 P C -0.558 176.859 177.300 0.195 0.000 1.187 174 P CA -0.175 62.987 63.100 0.104 0.000 0.766 174 P CB 0.503 32.235 31.700 0.053 0.000 0.820 175 W N 3.271 124.548 121.300 -0.038 0.000 2.884 175 W HA 0.236 4.896 4.660 0.000 0.000 0.336 175 W C -1.480 175.007 176.519 -0.053 0.000 1.038 175 W CA -0.574 56.749 57.345 -0.037 0.000 1.247 175 W CB 1.680 31.117 29.460 -0.037 0.000 1.351 175 W HN 0.116 nan 8.180 nan 0.000 0.446 176 T N 4.769 118.910 114.554 -0.688 0.000 2.727 176 T HA 0.149 4.500 4.350 0.000 0.000 0.298 176 T C 0.160 174.316 174.700 -0.906 0.000 0.942 176 T CA -0.180 61.555 62.100 -0.608 0.000 0.997 176 T CB 1.081 69.694 68.868 -0.425 0.000 0.917 176 T HN 0.208 nan 8.240 nan 0.000 0.487 177 V N 8.308 127.925 119.914 -0.496 0.000 2.458 177 V HA 0.034 4.154 4.120 0.000 0.000 0.287 177 V C -1.066 174.902 176.094 -0.210 0.000 1.009 177 V CA -0.992 61.175 62.300 -0.221 0.000 1.091 177 V CB 0.763 32.554 31.823 -0.053 0.000 0.960 177 V HN 0.742 nan 8.190 nan 0.000 0.476 178 P HA -0.079 nan 4.420 nan 0.000 0.215 178 P C -0.008 177.240 177.300 -0.086 0.000 1.157 178 P CA 1.338 64.361 63.100 -0.129 0.000 0.868 178 P CB 0.226 31.887 31.700 -0.065 0.000 0.788 179 K N -1.295 119.087 120.400 -0.030 0.000 2.507 179 K HA 0.414 4.735 4.320 0.000 0.000 0.251 179 K C -1.470 175.115 176.600 -0.024 0.000 0.943 179 K CA -0.679 55.550 56.287 -0.097 0.000 0.794 179 K CB 1.949 34.406 32.500 -0.072 0.000 1.188 179 K HN -0.207 nan 8.250 nan 0.000 0.428 180 F N 3.781 123.527 119.950 -0.339 0.000 2.460 180 F HA 0.444 4.971 4.527 0.000 0.000 0.341 180 F C -1.570 173.999 175.800 -0.385 0.000 1.130 180 F CA -1.190 56.658 58.000 -0.252 0.000 0.962 180 F CB 0.624 39.511 39.000 -0.189 0.000 1.171 180 F HN 0.431 nan 8.300 nan 0.000 0.436 181 Y N 3.720 123.849 120.300 -0.284 0.000 2.509 181 Y HA 0.471 5.021 4.550 0.000 0.000 0.341 181 Y C -0.864 174.900 175.900 -0.226 0.000 1.038 181 Y CA -0.769 57.126 58.100 -0.343 0.000 1.089 181 Y CB 1.491 39.845 38.460 -0.176 0.000 1.241 181 Y HN 0.407 nan 8.280 nan 0.000 0.468 182 W N 1.366 122.640 121.300 -0.044 0.000 2.433 182 W HA 0.327 4.987 4.660 0.000 0.000 0.315 182 W C 0.245 176.836 176.519 0.120 0.000 1.087 182 W CA -1.511 55.819 57.345 -0.025 0.000 1.205 182 W CB 1.324 30.755 29.460 -0.048 0.000 1.288 182 W HN 0.293 nan 8.180 nan 0.000 0.504 183 T N 3.634 118.370 114.554 0.304 0.000 2.834 183 T HA 0.430 4.780 4.350 0.000 0.000 0.298 183 T C -0.321 174.372 174.700 -0.012 0.000 0.966 183 T CA -0.086 62.050 62.100 0.060 0.000 1.141 183 T CB -0.025 68.905 68.868 0.104 0.000 0.905 183 T HN 0.351 nan 8.240 nan 0.000 0.535 184 V N 3.676 123.493 119.914 -0.162 0.000 3.130 184 V HA 0.758 4.878 4.120 0.000 0.000 0.310 184 V C -0.751 175.201 176.094 -0.236 0.000 1.158 184 V CA -1.470 60.720 62.300 -0.183 0.000 1.029 184 V CB 1.757 33.483 31.823 -0.163 0.000 1.057 184 V HN 0.758 nan 8.190 nan 0.000 0.436 185 L N 3.129 124.168 121.223 -0.307 0.000 2.313 185 L HA 0.766 5.106 4.340 0.000 0.000 0.282 185 L C 0.681 177.419 176.870 -0.220 0.000 1.092 185 L CA 0.546 55.258 54.840 -0.214 0.000 0.831 185 L CB 0.421 42.403 42.059 -0.130 0.000 1.159 185 L HN 1.082 nan 8.230 nan 0.000 0.442 186 G N 5.723 114.371 108.800 -0.254 0.000 2.350 186 G HA2 0.380 4.340 3.960 0.000 0.000 0.306 186 G HA3 0.380 4.340 3.960 0.000 0.000 0.306 186 G C 0.723 175.514 174.900 -0.181 0.000 1.094 186 G CA -0.491 44.345 45.100 -0.440 0.000 0.953 186 G HN 0.814 nan 8.290 nan 0.000 0.420 187 L N 2.619 123.843 121.223 0.001 0.000 2.027 187 L HA -0.134 4.206 4.340 0.000 0.000 0.206 187 L C 3.189 180.082 176.870 0.037 0.000 1.074 187 L CA 1.704 56.590 54.840 0.076 0.000 0.745 187 L CB -0.350 41.785 42.059 0.128 0.000 0.898 187 L HN 0.667 nan 8.230 nan 0.000 0.433 188 S N 0.236 115.958 115.700 0.038 0.000 2.368 188 S HA -0.191 4.279 4.470 0.000 0.000 0.225 188 S C 2.154 176.785 174.600 0.052 0.000 1.030 188 S CA 0.947 59.183 58.200 0.059 0.000 0.999 188 S CB -0.524 62.736 63.200 0.101 0.000 0.844 188 S HN 0.349 nan 8.310 nan 0.000 0.459 189 A N 1.639 124.469 122.820 0.018 0.000 1.898 189 A HA 0.170 4.491 4.320 0.000 0.000 0.216 189 A C 2.232 179.847 177.584 0.051 0.000 1.181 189 A CA 1.360 53.431 52.037 0.058 0.000 0.620 189 A CB -0.862 18.191 19.000 0.088 0.000 0.819 189 A HN 0.514 nan 8.150 nan 0.000 0.442 190 L N 0.082 121.320 121.223 0.025 0.000 2.017 190 L HA -0.128 4.213 4.340 0.000 0.000 0.208 190 L C 2.252 179.150 176.870 0.048 0.000 1.073 190 L CA 1.818 56.684 54.840 0.044 0.000 0.745 190 L CB -0.393 41.698 42.059 0.053 0.000 0.894 190 L HN 0.439 nan 8.230 nan 0.000 0.432 191 I N -1.252 119.345 120.570 0.045 0.000 2.179 191 I HA -0.304 3.866 4.170 0.000 0.000 0.242 191 I C 2.384 178.526 176.117 0.043 0.000 1.088 191 I CA 1.460 62.785 61.300 0.041 0.000 1.357 191 I CB -0.438 37.585 38.000 0.038 0.000 1.051 191 I HN 0.218 nan 8.210 nan 0.000 0.409 192 S N 0.726 116.455 115.700 0.048 0.000 2.368 192 S HA -0.132 4.338 4.470 0.000 0.000 0.225 192 S C 2.114 176.744 174.600 0.050 0.000 1.030 192 S CA 1.395 59.624 58.200 0.049 0.000 0.999 192 S CB -0.772 62.462 63.200 0.057 0.000 0.844 192 S HN 0.649 nan 8.310 nan 0.000 0.459 193 G N 1.200 110.033 108.800 0.056 0.000 2.422 193 G HA2 -0.032 3.928 3.960 0.000 0.000 0.218 193 G HA3 -0.032 3.928 3.960 0.000 0.000 0.218 193 G C 1.519 176.450 174.900 0.052 0.000 1.146 193 G CA 0.883 46.016 45.100 0.056 0.000 0.769 193 G HN 0.577 nan 8.290 nan 0.000 0.547 194 A N 0.781 123.631 122.820 0.049 0.000 1.897 194 A HA 0.075 4.395 4.320 0.000 0.000 0.215 194 A C 2.406 180.017 177.584 0.046 0.000 1.181 194 A CA 1.363 53.429 52.037 0.049 0.000 0.620 194 A CB -0.338 18.689 19.000 0.044 0.000 0.821 194 A HN 0.328 nan 8.150 nan 0.000 0.443 195 R N -0.406 120.118 120.500 0.041 0.000 2.152 195 R HA -0.052 4.288 4.340 0.000 0.000 0.232 195 R C 2.078 178.400 176.300 0.037 0.000 1.117 195 R CA 0.993 57.114 56.100 0.037 0.000 0.981 195 R CB -0.351 29.968 30.300 0.033 0.000 0.870 195 R HN 0.495 nan 8.270 nan 0.000 0.451 196 A N 0.809 123.653 122.820 0.040 0.000 2.206 196 A HA 0.078 4.398 4.320 0.000 0.000 0.211 196 A C 0.846 178.455 177.584 0.042 0.000 1.158 196 A CA 0.194 52.254 52.037 0.039 0.000 0.761 196 A CB -0.103 18.921 19.000 0.040 0.000 0.801 196 A HN 0.092 nan 8.150 nan 0.000 0.473 197 L N 0.592 121.844 121.223 0.049 0.000 2.452 197 L HA 0.382 4.723 4.340 0.000 0.000 0.267 197 L C 0.233 177.132 176.870 0.048 0.000 1.188 197 L CA -0.508 54.365 54.840 0.056 0.000 0.821 197 L CB 1.233 43.335 42.059 0.072 0.000 1.102 197 L HN 0.242 nan 8.230 nan 0.000 0.470 198 V N -0.296 119.646 119.914 0.046 0.000 3.074 198 V HA 0.453 4.573 4.120 0.000 0.000 0.314 198 V C -2.272 173.843 176.094 0.035 0.000 1.117 198 V CA -1.631 60.690 62.300 0.035 0.000 1.014 198 V CB 1.527 33.365 31.823 0.026 0.000 1.057 198 V HN 0.475 nan 8.190 nan 0.000 0.438 199 P HA -0.114 nan 4.420 nan 0.000 0.216 199 P C 0.858 178.157 177.300 -0.003 0.000 1.150 199 P CA 1.700 64.808 63.100 0.015 0.000 0.843 199 P CB 0.105 31.809 31.700 0.005 0.000 0.787 200 D N -0.984 119.413 120.400 -0.004 0.000 2.309 200 D HA -0.119 4.521 4.640 0.000 0.000 0.212 200 D C 1.178 177.469 176.300 -0.016 0.000 0.968 200 D CA 0.920 54.910 54.000 -0.017 0.000 0.882 200 D CB -0.483 40.312 40.800 -0.008 0.000 0.918 200 D HN 0.239 nan 8.370 nan 0.000 0.503 201 D N -0.111 120.299 120.400 0.017 0.000 2.317 201 D HA 0.019 4.659 4.640 0.000 0.000 0.211 201 D C 0.819 177.157 176.300 0.063 0.000 0.966 201 D CA 0.321 54.352 54.000 0.050 0.000 0.876 201 D CB 0.666 41.518 40.800 0.086 0.000 0.927 201 D HN 0.251 nan 8.370 nan 0.000 0.519 202 L N 0.450 121.677 121.223 0.008 0.000 2.334 202 L HA 0.439 4.780 4.340 0.000 0.000 0.272 202 L C 0.592 177.216 176.870 -0.411 0.000 1.020 202 L CA -0.936 53.868 54.840 -0.058 0.000 0.812 202 L CB 1.824 43.966 42.059 0.138 0.000 1.264 202 L HN -0.404 nan 8.230 nan 0.000 0.439 203 R N 1.432 121.313 120.500 -1.032 0.000 2.490 203 R HA 0.204 4.544 4.340 0.000 0.000 0.278 203 R C -1.604 174.398 176.300 -0.496 0.000 1.069 203 R CA -1.503 54.076 56.100 -0.868 0.000 1.080 203 R CB 0.670 30.209 30.300 -1.270 0.000 1.030 203 R HN 0.328 nan 8.270 nan 0.000 0.491 204 P HA -0.193 nan 4.420 nan 0.000 0.217 204 P C 0.102 177.371 177.300 -0.052 0.000 1.148 204 P CA 1.338 64.366 63.100 -0.121 0.000 0.828 204 P CB 0.282 31.927 31.700 -0.092 0.000 0.783 205 E N -2.243 117.919 120.200 -0.063 0.000 2.268 205 E HA -0.116 4.234 4.350 0.000 0.000 0.195 205 E C 0.354 177.098 176.600 0.239 0.000 0.995 205 E CA 0.515 56.957 56.400 0.070 0.000 0.836 205 E CB -0.565 29.194 29.700 0.098 0.000 0.763 205 E HN 0.316 nan 8.360 nan 0.000 0.491 206 W N 1.140 122.447 121.300 0.012 0.000 2.184 206 W HA 0.399 5.059 4.660 0.000 0.000 0.338 206 W C 0.279 176.805 176.519 0.011 0.000 1.257 206 W CA -1.526 55.827 57.345 0.013 0.000 1.243 206 W CB 0.296 29.766 29.460 0.016 0.000 1.122 206 W HN -0.212 nan 8.180 nan 0.000 0.585 207 V N 3.401 123.452 119.914 0.227 0.000 2.735 207 V HA 0.688 4.808 4.120 0.000 0.000 0.310 207 V C -1.579 174.564 176.094 0.082 0.000 1.061 207 V CA -1.274 61.100 62.300 0.124 0.000 0.913 207 V CB 1.784 33.652 31.823 0.075 0.000 1.005 207 V HN 0.352 nan 8.190 nan 0.000 0.428 208 L N 7.102 128.367 121.223 0.071 0.000 2.272 208 L HA 0.792 5.132 4.340 0.000 0.000 0.289 208 L C -2.146 174.738 176.870 0.024 0.000 1.032 208 L CA -1.305 53.563 54.840 0.048 0.000 0.810 208 L CB 0.871 42.968 42.059 0.062 0.000 1.205 208 L HN 0.697 nan 8.230 nan 0.000 0.422 209 P HA 0.186 nan 4.420 nan 0.000 0.269 209 P C -0.583 176.719 177.300 0.003 0.000 1.215 209 P CA -0.321 62.777 63.100 -0.004 0.000 0.780 209 P CB 0.466 32.153 31.700 -0.021 0.000 0.898 218 Y N -0.261 120.061 120.300 0.037 0.000 2.772 218 Y HA 0.163 4.713 4.550 0.000 0.000 0.137 218 Y C 1.610 177.526 175.900 0.025 0.000 0.995 218 Y CA 0.538 58.651 58.100 0.022 0.000 1.786 218 Y CB -0.512 37.973 38.460 0.042 0.000 1.234 218 Y HN 1.012 nan 8.280 nan 0.000 0.260 219 S N 1.499 117.341 115.700 0.236 0.000 2.624 219 S HA 0.149 4.619 4.470 0.000 0.000 0.263 219 S C 0.510 175.236 174.600 0.209 0.000 1.287 219 S CA 0.117 58.423 58.200 0.176 0.000 0.990 219 S CB 1.030 64.314 63.200 0.139 0.000 0.950 219 S HN 0.244 nan 8.310 nan 0.000 0.561 220 D N 1.153 121.702 120.400 0.248 0.000 2.117 220 D HA -0.113 4.528 4.640 0.000 0.000 0.197 220 D C 1.555 178.114 176.300 0.431 0.000 0.987 220 D CA 1.679 55.936 54.000 0.429 0.000 0.829 220 D CB -0.425 40.549 40.800 0.290 0.000 0.961 220 D HN 0.857 nan 8.370 nan 0.000 0.460 221 D N -0.198 120.353 120.400 0.251 0.000 2.371 221 D HA -0.035 4.605 4.640 0.000 0.000 0.221 221 D C 1.808 178.225 176.300 0.195 0.000 0.986 221 D CA 0.709 54.839 54.000 0.217 0.000 0.899 221 D CB -0.588 40.292 40.800 0.133 0.000 0.902 221 D HN 0.223 nan 8.370 nan 0.000 0.530 222 G N 0.143 109.054 108.800 0.185 0.000 2.939 222 G HA2 0.196 4.156 3.960 0.000 0.000 0.210 222 G HA3 0.196 4.156 3.960 0.000 0.000 0.210 222 G C 0.772 175.733 174.900 0.101 0.000 1.160 222 G CA -0.302 44.883 45.100 0.142 0.000 0.770 222 G HN 0.255 nan 8.290 nan 0.000 0.543 223 I N 0.749 121.379 120.570 0.100 0.000 2.385 223 I HA 0.269 4.439 4.170 0.000 0.000 0.294 223 I C 0.147 176.198 176.117 -0.110 0.000 0.988 223 I CA -0.599 60.631 61.300 -0.116 0.000 1.265 223 I CB 1.948 39.688 38.000 -0.434 0.000 1.388 223 I HN -0.092 nan 8.210 nan 0.000 0.480 224 D N 4.211 124.540 120.400 -0.118 0.000 2.422 224 D HA 0.284 4.924 4.640 0.000 0.000 0.218 224 D C 0.222 176.530 176.300 0.013 0.000 1.047 224 D CA 0.496 54.509 54.000 0.022 0.000 0.885 224 D CB 1.048 41.890 40.800 0.069 0.000 1.035 224 D HN 0.561 nan 8.370 nan 0.000 0.502 225 A N 0.247 122.984 122.820 -0.139 0.000 2.606 225 A HA 0.596 4.917 4.320 0.000 0.000 0.293 225 A C -1.647 175.826 177.584 -0.186 0.000 1.082 225 A CA -0.572 51.432 52.037 -0.054 0.000 0.685 225 A CB 2.190 21.194 19.000 0.006 0.000 1.284 225 A HN -0.075 nan 8.150 nan 0.000 0.408 226 V N 1.143 121.003 119.914 -0.091 0.000 2.841 226 V HA 0.692 4.812 4.120 0.000 0.000 0.310 226 V C -1.381 174.667 176.094 -0.077 0.000 1.090 226 V CA -0.471 61.717 62.300 -0.188 0.000 0.930 226 V CB 2.099 33.832 31.823 -0.150 0.000 1.014 226 V HN 0.962 nan 8.190 nan 0.000 0.425 227 V N 5.907 125.766 119.914 -0.091 0.000 2.334 227 V HA 0.464 4.585 4.120 0.000 0.000 0.281 227 V C 0.008 175.982 176.094 -0.200 0.000 1.016 227 V CA -0.442 61.762 62.300 -0.160 0.000 0.832 227 V CB 1.404 33.153 31.823 -0.123 0.000 0.999 227 V HN 0.946 nan 8.190 nan 0.000 0.439 228 E N 4.125 124.208 120.200 -0.194 0.000 1.998 228 E HA 0.513 4.863 4.350 0.000 0.000 0.257 228 E C 0.241 176.744 176.600 -0.162 0.000 1.038 228 E CA -0.226 56.100 56.400 -0.123 0.000 0.869 228 E CB 1.157 30.831 29.700 -0.044 0.000 1.135 228 E HN 0.803 nan 8.360 nan 0.000 0.430 229 A N 3.108 125.835 122.820 -0.155 0.000 2.351 229 A HA 0.179 4.500 4.320 0.000 0.000 0.257 229 A C 0.200 177.769 177.584 -0.025 0.000 1.087 229 A CA -0.720 51.246 52.037 -0.117 0.000 0.798 229 A CB 0.455 19.409 19.000 -0.076 0.000 1.033 229 A HN 0.584 nan 8.150 nan 0.000 0.488 230 D N -0.002 120.412 120.400 0.023 0.000 2.433 230 D HA 0.172 4.812 4.640 0.000 0.000 0.255 230 D C 0.739 177.047 176.300 0.013 0.000 1.226 230 D CA -0.235 53.777 54.000 0.019 0.000 1.015 230 D CB 0.331 41.148 40.800 0.028 0.000 1.091 230 D HN 0.461 nan 8.370 nan 0.000 0.527 231 E N -0.800 119.406 120.200 0.011 0.000 2.204 231 E HA -0.226 4.124 4.350 0.000 0.000 0.194 231 E C 1.881 178.485 176.600 0.007 0.000 0.989 231 E CA 1.423 57.829 56.400 0.010 0.000 0.824 231 E CB -0.242 29.465 29.700 0.011 0.000 0.756 231 E HN 0.610 nan 8.360 nan 0.000 0.477 232 Q N -0.510 119.292 119.800 0.004 0.000 2.084 232 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 232 Q C 1.984 177.981 176.000 -0.004 0.000 0.978 232 Q CA 1.781 57.583 55.803 -0.003 0.000 0.844 232 Q CB -0.259 28.474 28.738 -0.009 0.000 0.898 232 Q HN 0.349 nan 8.270 nan 0.000 0.426 233 A N 0.879 123.700 122.820 0.001 0.000 1.898 233 A HA -0.162 4.158 4.320 0.000 0.000 0.216 233 A C 2.112 179.694 177.584 -0.003 0.000 1.181 233 A CA 1.304 53.341 52.037 0.000 0.000 0.620 233 A CB -0.581 18.432 19.000 0.022 0.000 0.819 233 A HN 0.376 nan 8.150 nan 0.000 0.442 234 R N -0.383 120.118 120.500 0.002 0.000 2.096 234 R HA -0.118 4.222 4.340 0.000 0.000 0.235 234 R C 2.296 178.600 176.300 0.006 0.000 1.127 234 R CA 1.319 57.422 56.100 0.004 0.000 0.968 234 R CB -0.366 29.940 30.300 0.010 0.000 0.861 234 R HN 0.463 nan 8.270 nan 0.000 0.440 235 A N 0.652 123.476 122.820 0.006 0.000 1.940 235 A HA -0.136 4.184 4.320 0.000 0.000 0.219 235 A C 2.307 179.893 177.584 0.002 0.000 1.176 235 A CA 1.712 53.753 52.037 0.007 0.000 0.631 235 A CB -0.637 18.365 19.000 0.005 0.000 0.814 235 A HN 0.520 nan 8.150 nan 0.000 0.446 236 A N -0.053 122.763 122.820 -0.006 0.000 1.877 236 A HA -0.180 4.140 4.320 0.000 0.000 0.216 236 A C 2.132 179.709 177.584 -0.012 0.000 1.186 236 A CA 2.030 54.059 52.037 -0.014 0.000 0.620 236 A CB -0.509 18.477 19.000 -0.023 0.000 0.822 236 A HN 0.575 nan 8.150 nan 0.000 0.443 237 K N -0.191 120.202 120.400 -0.011 0.000 2.074 237 K HA -0.139 4.181 4.320 0.000 0.000 0.209 237 K C 1.788 178.394 176.600 0.009 0.000 1.048 237 K CA 1.809 58.090 56.287 -0.009 0.000 0.926 237 K CB -0.334 32.158 32.500 -0.012 0.000 0.713 237 K HN 0.223 nan 8.250 nan 0.000 0.444 238 V N 1.258 121.182 119.914 0.016 0.000 2.287 238 V HA -0.267 3.853 4.120 0.000 0.000 0.248 238 V C 2.489 178.602 176.094 0.031 0.000 1.053 238 V CA 2.048 64.366 62.300 0.030 0.000 1.027 238 V CB -0.767 31.075 31.823 0.033 0.000 0.646 238 V HN 0.542 nan 8.190 nan 0.000 0.447 239 A N -0.185 122.645 122.820 0.017 0.000 1.902 239 A HA -0.080 4.240 4.320 0.000 0.000 0.217 239 A C 2.404 179.991 177.584 0.004 0.000 1.181 239 A CA 2.027 54.070 52.037 0.009 0.000 0.623 239 A CB -0.714 18.284 19.000 -0.003 0.000 0.818 239 A HN 0.569 nan 8.150 nan 0.000 0.443 240 A N -0.248 122.574 122.820 0.005 0.000 1.898 240 A HA 0.014 4.335 4.320 0.000 0.000 0.216 240 A C 2.150 179.783 177.584 0.082 0.000 1.181 240 A CA 1.384 53.426 52.037 0.009 0.000 0.620 240 A CB -0.576 18.429 19.000 0.007 0.000 0.819 240 A HN 0.461 nan 8.150 nan 0.000 0.442 241 L N -0.695 120.583 121.223 0.091 0.000 2.046 241 L HA -0.195 4.146 4.340 0.000 0.000 0.208 241 L C 3.091 180.034 176.870 0.122 0.000 1.077 241 L CA 0.997 55.913 54.840 0.127 0.000 0.747 241 L CB -0.601 41.500 42.059 0.071 0.000 0.896 241 L HN 0.435 nan 8.230 nan 0.000 0.432 242 A N 0.261 123.129 122.820 0.079 0.000 1.940 242 A HA -0.225 4.095 4.320 0.000 0.000 0.219 242 A C 2.528 180.145 177.584 0.055 0.000 1.176 242 A CA 1.829 53.910 52.037 0.073 0.000 0.631 242 A CB -0.708 18.325 19.000 0.055 0.000 0.814 242 A HN 0.417 nan 8.150 nan 0.000 0.446 243 A N -1.354 121.464 122.820 -0.004 0.000 2.019 243 A HA -0.138 4.182 4.320 0.000 0.000 0.219 243 A C 1.346 178.846 177.584 -0.140 0.000 1.164 243 A CA 1.008 52.986 52.037 -0.098 0.000 0.644 243 A CB -0.688 18.196 19.000 -0.195 0.000 0.805 243 A HN 0.628 nan 8.150 nan 0.000 0.449 244 H N -0.028 119.061 119.070 0.031 0.000 2.768 244 H HA 0.425 4.981 4.556 0.000 0.000 0.228 244 H C 1.559 176.936 175.328 0.083 0.000 1.812 244 H CA 0.361 56.436 56.048 0.045 0.000 1.273 244 H CB -0.138 29.640 29.762 0.026 0.000 1.631 244 H HN 0.490 nan 8.280 nan 0.000 0.526 245 A N 1.264 124.196 122.820 0.187 0.000 1.972 245 A HA -0.159 4.162 4.320 0.000 0.000 0.219 245 A C 2.507 180.222 177.584 0.218 0.000 1.169 245 A CA 1.729 53.884 52.037 0.197 0.000 0.635 245 A CB -0.452 18.672 19.000 0.208 0.000 0.810 245 A HN 0.558 nan 8.150 nan 0.000 0.446 246 T N -3.334 111.368 114.554 0.245 0.000 3.035 246 T HA -0.073 4.277 4.350 0.000 0.000 0.268 246 T C 1.572 176.368 174.700 0.161 0.000 1.109 246 T CA 1.364 63.596 62.100 0.220 0.000 1.119 246 T CB -0.066 68.934 68.868 0.221 0.000 0.900 246 T HN 0.452 nan 8.240 nan 0.000 0.503 247 Q N 0.034 119.924 119.800 0.150 0.000 2.391 247 Q HA 0.388 4.728 4.340 0.000 0.000 0.243 247 Q C 0.235 176.271 176.000 0.059 0.000 0.874 247 Q CA 0.320 56.175 55.803 0.088 0.000 0.950 247 Q CB 1.132 29.900 28.738 0.050 0.000 1.103 247 Q HN 0.450 nan 8.270 nan 0.000 0.544 248 V N 0.931 120.898 119.914 0.089 0.000 2.841 248 V HA 0.445 4.565 4.120 0.000 0.000 0.310 248 V C -0.605 175.555 176.094 0.110 0.000 1.090 248 V CA -0.883 61.454 62.300 0.062 0.000 0.930 248 V CB 2.610 34.466 31.823 0.055 0.000 1.014 248 V HN -0.212 nan 8.190 nan 0.000 0.425 249 V N 4.389 124.377 119.914 0.124 0.000 2.384 249 V HA 0.442 4.562 4.120 0.000 0.000 0.287 249 V C -0.064 176.202 176.094 0.286 0.000 1.020 249 V CA -0.610 61.830 62.300 0.234 0.000 0.850 249 V CB 1.873 33.924 31.823 0.379 0.000 0.987 249 V HN 0.633 nan 8.190 nan 0.000 0.436 250 V N 4.256 124.315 119.914 0.242 0.000 2.607 250 V HA 0.528 4.648 4.120 0.000 0.000 0.289 250 V C 1.122 177.405 176.094 0.316 0.000 1.053 250 V CA 0.056 62.505 62.300 0.248 0.000 0.996 250 V CB 1.489 33.400 31.823 0.147 0.000 0.995 250 V HN 0.968 nan 8.190 nan 0.000 0.476 251 G N 4.353 113.387 108.800 0.391 0.000 2.651 251 G HA2 0.310 4.270 3.960 0.000 0.000 0.260 251 G HA3 0.310 4.270 3.960 0.000 0.000 0.260 251 G C -1.513 173.427 174.900 0.067 0.000 1.216 251 G CA -0.786 44.438 45.100 0.206 0.000 0.913 251 G HN 0.622 nan 8.290 nan 0.000 0.535 252 P HA -0.081 nan 4.420 nan 0.000 0.218 252 P C 1.754 179.059 177.300 0.009 0.000 1.148 252 P CA 2.018 65.106 63.100 -0.020 0.000 0.822 252 P CB 0.117 31.782 31.700 -0.058 0.000 0.784 253 T N -6.238 108.331 114.554 0.026 0.000 3.069 253 T HA 0.419 4.769 4.350 0.000 0.000 0.252 253 T C 1.378 176.106 174.700 0.047 0.000 1.053 253 T CA 0.290 62.409 62.100 0.032 0.000 0.964 253 T CB -0.637 68.249 68.868 0.030 0.000 1.005 253 T HN 0.220 nan 8.240 nan 0.000 0.532 254 G N 2.040 110.879 108.800 0.066 0.000 2.153 254 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 254 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 254 G C 1.022 175.965 174.900 0.072 0.000 0.994 254 G CA 0.243 45.384 45.100 0.069 0.000 0.698 254 G HN 0.482 nan 8.290 nan 0.000 0.521 255 R N -0.550 120.001 120.500 0.086 0.000 2.307 255 R HA 0.599 4.940 4.340 0.000 0.000 0.200 255 R C 0.970 177.331 176.300 0.102 0.000 0.893 255 R CA 1.135 57.284 56.100 0.081 0.000 1.042 255 R CB 0.596 30.938 30.300 0.072 0.000 1.059 255 R HN 1.011 nan 8.270 nan 0.000 0.530 256 A N 0.214 123.125 122.820 0.151 0.000 2.587 256 A HA 0.843 5.163 4.320 0.000 0.000 0.293 256 A C -1.482 176.227 177.584 0.207 0.000 1.087 256 A CA -0.227 51.913 52.037 0.172 0.000 0.692 256 A CB 1.873 21.019 19.000 0.244 0.000 1.291 256 A HN 0.125 nan 8.150 nan 0.000 0.407 257 A N -0.534 122.286 122.820 0.001 0.000 2.593 257 A HA 1.029 5.349 4.320 0.000 0.000 0.290 257 A C -0.567 176.648 177.584 -0.616 0.000 1.126 257 A CA -0.081 51.863 52.037 -0.155 0.000 0.695 257 A CB 1.273 20.248 19.000 -0.042 0.000 1.290 257 A HN 2.633 nan 8.150 nan 0.000 0.414 258 A N 0.244 122.625 122.820 -0.731 0.000 2.486 258 A HA 0.711 5.031 4.320 0.000 0.000 0.300 258 A C -0.621 176.761 177.584 -0.336 0.000 1.048 258 A CA -0.491 51.089 52.037 -0.762 0.000 0.696 258 A CB 0.654 18.729 19.000 -1.540 0.000 1.278 258 A HN 0.900 nan 8.150 nan 0.000 0.405 259 L N 0.949 122.034 121.223 -0.229 0.000 2.600 259 L HA 0.290 4.631 4.340 0.000 0.000 0.221 259 L C 2.118 178.941 176.870 -0.079 0.000 1.197 259 L CA 0.176 54.951 54.840 -0.109 0.000 0.838 259 L CB 0.470 42.482 42.059 -0.079 0.000 1.474 259 L HN 0.987 nan 8.230 nan 0.000 0.514 260 S N -0.136 115.550 115.700 -0.024 0.000 2.442 260 S HA -0.175 4.295 4.470 0.000 0.000 0.236 260 S C 1.259 175.859 174.600 0.000 0.000 1.007 260 S CA 1.200 59.406 58.200 0.009 0.000 0.965 260 S CB -0.780 62.436 63.200 0.026 0.000 0.773 260 S HN 0.833 nan 8.310 nan 0.000 0.504 261 N N 2.000 120.682 118.700 -0.029 0.000 2.521 261 N HA -0.061 4.679 4.740 0.000 0.000 0.188 261 N C -0.039 175.446 175.510 -0.042 0.000 1.146 261 N CA 0.590 53.622 53.050 -0.030 0.000 0.893 261 N CB -1.137 37.327 38.487 -0.038 0.000 0.975 261 N HN 0.351 nan 8.380 nan 0.000 0.451 262 N N -0.721 117.936 118.700 -0.072 0.000 2.713 262 N HA -0.176 4.564 4.740 0.000 0.000 0.251 262 N C -1.137 174.272 175.510 -0.168 0.000 1.117 262 N CA 0.618 53.615 53.050 -0.088 0.000 0.770 262 N CB -1.575 36.978 38.487 0.110 0.000 1.137 262 N HN 0.475 nan 8.380 nan 0.000 0.566 263 L N 0.586 121.688 121.223 -0.203 0.000 2.260 263 L HA 0.536 4.876 4.340 0.000 0.000 0.289 263 L C 0.990 177.689 176.870 -0.285 0.000 1.057 263 L CA -0.513 54.228 54.840 -0.165 0.000 0.811 263 L CB 1.164 43.160 42.059 -0.105 0.000 1.184 263 L HN 0.103 nan 8.230 nan 0.000 0.429 264 A N 4.644 127.322 122.820 -0.236 0.000 2.371 264 A HA 0.654 4.974 4.320 0.000 0.000 0.257 264 A C -0.619 176.890 177.584 -0.126 0.000 1.089 264 A CA -0.169 51.706 52.037 -0.270 0.000 0.794 264 A CB 0.626 19.638 19.000 0.019 0.000 1.029 264 A HN 0.565 nan 8.150 nan 0.000 0.488 265 L N 2.940 124.088 121.223 -0.125 0.000 2.409 265 L HA 0.572 4.912 4.340 0.000 0.000 0.262 265 L C -2.330 174.537 176.870 -0.003 0.000 0.992 265 L CA -1.492 53.325 54.840 -0.039 0.000 0.817 265 L CB 2.773 44.811 42.059 -0.035 0.000 1.350 265 L HN 0.464 nan 8.230 nan 0.000 0.411 266 P HA 0.286 nan 4.420 nan 0.000 0.278 266 P C -0.774 176.548 177.300 0.036 0.000 1.238 266 P CA -0.064 63.064 63.100 0.046 0.000 0.794 266 P CB 0.674 32.405 31.700 0.052 0.000 0.955 267 I N 3.267 123.862 120.570 0.042 0.000 2.281 267 I HA 0.210 4.380 4.170 0.000 0.000 0.293 267 I C 0.441 176.579 176.117 0.034 0.000 1.085 267 I CA -0.334 60.986 61.300 0.033 0.000 1.257 267 I CB -0.076 37.946 38.000 0.037 0.000 1.430 267 I HN 0.066 nan 8.210 nan 0.000 0.489 268 L N 4.919 126.161 121.223 0.032 0.000 2.360 268 L HA 0.519 4.859 4.340 0.000 0.000 0.271 268 L C 1.288 178.172 176.870 0.024 0.000 1.057 268 L CA -0.370 54.492 54.840 0.038 0.000 0.803 268 L CB 1.641 43.735 42.059 0.058 0.000 1.207 268 L HN 0.632 nan 8.230 nan 0.000 0.445 269 A N 0.396 123.230 122.820 0.023 0.000 2.169 269 A HA 0.051 4.371 4.320 0.000 0.000 0.212 269 A C 0.247 177.819 177.584 -0.019 0.000 1.153 269 A CA 0.390 52.429 52.037 0.003 0.000 0.756 269 A CB -0.214 18.789 19.000 0.005 0.000 0.813 269 A HN 0.714 nan 8.150 nan 0.000 0.471 270 D N 0.716 121.116 120.400 0.000 0.000 2.256 270 D HA 0.469 5.109 4.640 0.000 0.000 0.240 270 D C -0.680 175.550 176.300 -0.118 0.000 1.062 270 D CA 0.029 53.994 54.000 -0.059 0.000 0.832 270 D CB 1.290 42.111 40.800 0.033 0.000 1.135 270 D HN 0.367 nan 8.370 nan 0.000 0.484 271 E N 1.012 121.038 120.200 -0.291 0.000 2.266 271 E HA 0.402 4.752 4.350 0.000 0.000 0.268 271 E C -0.957 175.231 176.600 -0.686 0.000 0.879 271 E CA -0.748 55.469 56.400 -0.305 0.000 0.762 271 E CB 1.829 31.452 29.700 -0.128 0.000 1.199 271 E HN 0.361 nan 8.360 nan 0.000 0.422 272 H N 0.593 119.316 119.070 -0.577 0.000 2.569 272 H HA 0.522 5.078 4.556 0.000 0.000 0.357 272 H C -1.252 173.538 175.328 -0.897 0.000 1.153 272 H CA -0.404 55.282 56.048 -0.603 0.000 1.193 272 H CB 1.008 30.498 29.762 -0.453 0.000 1.602 272 H HN 0.377 nan 8.280 nan 0.000 0.523 273 Y N -0.330 119.888 120.300 -0.137 0.000 2.562 273 Y HA 0.495 5.045 4.550 0.000 0.000 0.345 273 Y C -0.951 174.937 175.900 -0.020 0.000 1.045 273 Y CA -1.080 56.981 58.100 -0.065 0.000 1.028 273 Y CB 1.645 39.989 38.460 -0.194 0.000 1.297 273 Y HN 0.320 nan 8.280 nan 0.000 0.463 274 V N 3.144 123.185 119.914 0.212 0.000 2.495 274 V HA 0.320 4.441 4.120 0.000 0.000 0.298 274 V C -0.812 175.217 176.094 -0.108 0.000 1.031 274 V CA -0.826 61.490 62.300 0.028 0.000 0.871 274 V CB 1.790 33.607 31.823 -0.010 0.000 0.988 274 V HN 0.555 nan 8.190 nan 0.000 0.432 275 L N 5.095 126.192 121.223 -0.210 0.000 2.342 275 L HA 0.489 4.829 4.340 0.000 0.000 0.285 275 L C 1.102 177.577 176.870 -0.660 0.000 1.095 275 L CA 0.709 55.230 54.840 -0.533 0.000 0.843 275 L CB 0.752 42.566 42.059 -0.408 0.000 1.201 275 L HN 0.762 nan 8.230 nan 0.000 0.445 276 A N 3.812 126.091 122.820 -0.903 0.000 2.030 276 A HA 0.585 4.905 4.320 0.000 0.000 0.215 276 A C 0.930 178.251 177.584 -0.438 0.000 1.164 276 A CA 0.765 52.235 52.037 -0.946 0.000 0.697 276 A CB -0.240 17.845 19.000 -1.526 0.000 0.827 276 A HN 0.779 nan 8.150 nan 0.000 0.457 277 G N -2.432 106.170 108.800 -0.330 0.000 2.759 277 G HA2 0.625 4.585 3.960 0.000 0.000 0.297 277 G HA3 0.625 4.585 3.960 0.000 0.000 0.297 277 G C -0.158 174.630 174.900 -0.187 0.000 1.434 277 G CA 0.047 45.064 45.100 -0.139 0.000 0.980 277 G HN 1.607 nan 8.290 nan 0.000 0.531 278 G N -0.178 108.529 108.800 -0.154 0.000 2.592 278 G HA2 0.340 4.300 3.960 0.000 0.000 0.684 278 G HA3 0.340 4.300 3.960 0.000 0.000 0.684 278 G C -0.247 174.563 174.900 -0.150 0.000 1.291 278 G CA -0.177 44.831 45.100 -0.152 0.000 0.891 278 G HN 1.474 nan 8.290 nan 0.000 0.544 279 S N 0.058 115.687 115.700 -0.118 0.000 2.489 279 S HA 0.763 5.233 4.470 0.000 0.000 0.291 279 S C 0.769 175.326 174.600 -0.072 0.000 1.151 279 S CA 0.255 58.402 58.200 -0.088 0.000 1.082 279 S CB 1.518 64.678 63.200 -0.067 0.000 1.019 279 S HN 1.864 nan 8.310 nan 0.000 0.492 280 A N 2.614 125.403 122.820 -0.051 0.000 2.407 280 A HA 0.646 4.966 4.320 0.000 0.000 0.248 280 A C 0.915 178.511 177.584 0.020 0.000 1.082 280 A CA -0.086 51.948 52.037 -0.004 0.000 0.785 280 A CB -0.184 18.826 19.000 0.016 0.000 1.020 280 A HN 0.879 nan 8.150 nan 0.000 0.489 281 G N -0.301 108.531 108.800 0.053 0.000 2.509 281 G HA2 0.559 4.519 3.960 0.000 0.000 0.269 281 G HA3 0.559 4.519 3.960 0.000 0.000 0.269 281 G C 0.474 175.411 174.900 0.062 0.000 1.416 281 G CA -0.076 45.056 45.100 0.054 0.000 1.052 281 G HN 1.548 nan 8.290 nan 0.000 0.542 282 A N -0.590 122.267 122.820 0.061 0.000 2.511 282 A HA 0.473 4.794 4.320 0.000 0.000 0.242 282 A C 0.636 178.269 177.584 0.082 0.000 1.069 282 A CA 0.209 52.283 52.037 0.061 0.000 0.763 282 A CB 0.042 19.074 19.000 0.053 0.000 1.001 282 A HN 0.575 nan 8.150 nan 0.000 0.498 283 R N 1.204 121.753 120.500 0.081 0.000 2.598 283 R HA 0.405 4.745 4.340 0.000 0.000 0.279 283 R C -0.178 176.169 176.300 0.079 0.000 0.984 283 R CA -0.680 55.484 56.100 0.107 0.000 0.999 283 R CB 1.059 31.427 30.300 0.114 0.000 1.114 283 R HN 0.907 nan 8.270 nan 0.000 0.493 284 D N 0.734 121.187 120.400 0.088 0.000 2.469 284 D HA -0.008 4.632 4.640 0.000 0.000 0.278 284 D C 0.271 176.560 176.300 -0.018 0.000 1.231 284 D CA -0.348 53.674 54.000 0.036 0.000 1.075 284 D CB 0.431 41.257 40.800 0.044 0.000 1.121 284 D HN 0.385 nan 8.370 nan 0.000 0.571 285 E N -1.193 118.973 120.200 -0.058 0.000 2.338 285 E HA -0.048 4.302 4.350 0.000 0.000 0.197 285 E C 1.900 178.408 176.600 -0.152 0.000 1.007 285 E CA 0.828 57.177 56.400 -0.084 0.000 0.849 285 E CB -0.125 29.529 29.700 -0.077 0.000 0.774 285 E HN 0.348 nan 8.360 nan 0.000 0.506 286 R N -0.705 119.627 120.500 -0.281 0.000 2.299 286 R HA 0.135 4.475 4.340 0.000 0.000 0.197 286 R C 0.857 176.963 176.300 -0.324 0.000 0.971 286 R CA 0.583 56.382 56.100 -0.501 0.000 1.030 286 R CB 0.293 29.875 30.300 -1.196 0.000 0.932 286 R HN 0.215 nan 8.270 nan 0.000 0.477 287 G N 0.206 108.951 108.800 -0.091 0.000 2.149 287 G HA2 -0.184 3.776 3.960 0.000 0.000 0.235 287 G HA3 -0.184 3.776 3.960 0.000 0.000 0.235 287 G C -0.788 174.308 174.900 0.326 0.000 1.018 287 G CA -0.367 44.790 45.100 0.095 0.000 0.728 287 G HN 0.127 nan 8.290 nan 0.000 0.508 288 W N 0.927 122.261 121.300 0.057 0.000 2.587 288 W HA 0.626 5.286 4.660 0.000 0.000 0.324 288 W C 0.455 177.012 176.519 0.064 0.000 1.040 288 W CA -1.988 55.400 57.345 0.071 0.000 1.222 288 W CB 0.724 30.232 29.460 0.081 0.000 1.381 288 W HN 0.214 nan 8.180 nan 0.000 0.483 289 E N 0.360 120.728 120.200 0.279 0.000 2.404 289 E HA 0.127 4.477 4.350 0.000 0.000 0.261 289 E C 0.874 177.578 176.600 0.173 0.000 1.074 289 E CA 0.505 57.018 56.400 0.189 0.000 0.917 289 E CB 0.911 30.709 29.700 0.163 0.000 0.965 289 E HN 0.370 nan 8.360 nan 0.000 0.433 290 T N -1.710 112.921 114.554 0.128 0.000 3.174 290 T HA 0.146 4.497 4.350 0.000 0.000 0.269 290 T C -0.379 174.349 174.700 0.047 0.000 1.017 290 T CA -0.524 61.630 62.100 0.089 0.000 0.899 290 T CB 0.207 69.129 68.868 0.091 0.000 1.077 290 T HN 0.296 nan 8.240 nan 0.000 0.552 291 D N 0.161 120.603 120.400 0.070 0.000 2.966 291 D HA 0.292 4.932 4.640 0.000 0.000 0.222 291 D C 0.767 177.118 176.300 0.085 0.000 1.292 291 D CA -0.750 53.319 54.000 0.116 0.000 0.907 291 D CB 1.369 42.267 40.800 0.164 0.000 1.621 291 D HN 0.018 nan 8.370 nan 0.000 0.557 292 L N 2.615 123.858 121.223 0.033 0.000 2.275 292 L HA -0.013 4.327 4.340 0.000 0.000 0.215 292 L C 1.841 178.755 176.870 0.072 0.000 1.119 292 L CA 0.737 55.481 54.840 -0.160 0.000 0.790 292 L CB -0.124 41.678 42.059 -0.429 0.000 0.919 292 L HN 0.472 nan 8.230 nan 0.000 0.443 293 L N -0.100 121.191 121.223 0.113 0.000 2.599 293 L HA 0.157 4.498 4.340 0.000 0.000 0.230 293 L C 1.282 178.281 176.870 0.215 0.000 1.141 293 L CA -0.603 54.351 54.840 0.190 0.000 0.877 293 L CB -0.488 41.702 42.059 0.218 0.000 1.009 293 L HN 0.093 nan 8.230 nan 0.000 0.447 294 A N 0.308 123.231 122.820 0.172 0.000 2.540 294 A HA 0.383 4.703 4.320 0.000 0.000 0.239 294 A C 1.470 179.116 177.584 0.103 0.000 1.061 294 A CA 0.759 52.879 52.037 0.138 0.000 0.758 294 A CB -0.114 18.960 19.000 0.124 0.000 0.991 294 A HN 0.572 nan 8.150 nan 0.000 0.502 295 G N 0.923 109.766 108.800 0.071 0.000 2.199 295 G HA2 -0.246 3.714 3.960 0.000 0.000 0.254 295 G HA3 -0.246 3.714 3.960 0.000 0.000 0.254 295 G C 0.596 175.487 174.900 -0.016 0.000 0.982 295 G CA 0.521 45.635 45.100 0.024 0.000 0.632 295 G HN 0.878 nan 8.290 nan 0.000 0.529 296 L N 0.529 121.751 121.223 -0.002 0.000 2.592 296 L HA 0.428 4.768 4.340 0.000 0.000 0.227 296 L C 2.087 178.751 176.870 -0.343 0.000 1.127 296 L CA 0.679 55.445 54.840 -0.124 0.000 0.884 296 L CB -0.115 41.943 42.059 -0.002 0.000 1.065 296 L HN 1.023 nan 8.230 nan 0.000 0.457 297 G N -0.075 108.600 108.800 -0.208 0.000 2.137 297 G HA2 -0.286 3.675 3.960 0.000 0.000 0.237 297 G HA3 -0.286 3.675 3.960 0.000 0.000 0.237 297 G C 0.086 174.813 174.900 -0.289 0.000 1.002 297 G CA -0.256 44.704 45.100 -0.233 0.000 0.702 297 G HN 0.149 nan 8.290 nan 0.000 0.515 298 F N 0.000 119.967 119.950 0.028 0.000 2.286 298 F HA 0.000 4.527 4.527 0.000 0.000 0.279 298 F CA 0.000 58.027 58.000 0.044 0.000 1.383 298 F CB 0.000 39.042 39.000 0.070 0.000 1.145 298 F HN 0.000 nan 8.300 nan 0.000 0.574