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 1o8c_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQALLLEQQD GKTLASVQTL DESRLPEGDV TVDVHWSSLN YKDALAITGK DATA SEQUENCE GKIIRNFPMI PGIDFAGTVR TSEDPRFHAG QEVLLTGWGV GENHWGGLAE DATA SEQUENCE QARVKGDWLV AMPQGLDARK AMIIGTAGFT AMLCVMALED AGVRPQDGEI DATA SEQUENCE VVTGASGGVG STAVALLHKL GYQVVAVSGR ESTHEYLKSL GASRVLPRDE DATA SEQUENCE FAESRPLEKQ VWAGAIDTVG DKVLAKVLAQ MNYGGCVAAC GLAGGFTLPT DATA SEQUENCE TVMPFILRNV RLQGVDSVMT PPERRAQAWQ RLVADLPESF YTQAAKEISL DATA SEQUENCE SEAPNFAEAI INNQIQGRTL VKVN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.853 176.870 -0.028 0.000 1.165 1 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 1 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 2 Q N 3.096 122.871 119.800 -0.041 0.000 2.288 2 Q HA 0.738 5.078 4.340 0.000 0.000 0.254 2 Q C -0.330 175.632 176.000 -0.064 0.000 0.932 2 Q CA 0.110 55.883 55.803 -0.051 0.000 0.902 2 Q CB 2.030 30.735 28.738 -0.056 0.000 1.203 2 Q HN 0.658 nan 8.270 nan 0.000 0.415 3 A N 2.632 125.407 122.820 -0.076 0.000 2.517 3 A HA 0.427 4.747 4.320 0.000 0.000 0.297 3 A C -1.456 176.061 177.584 -0.112 0.000 1.050 3 A CA -0.719 51.254 52.037 -0.106 0.000 0.694 3 A CB 1.178 20.088 19.000 -0.150 0.000 1.277 3 A HN 0.550 nan 8.150 nan 0.000 0.400 4 L N 1.976 123.134 121.223 -0.108 0.000 2.360 4 L HA 0.609 4.949 4.340 0.000 0.000 0.276 4 L C -0.815 175.963 176.870 -0.153 0.000 1.121 4 L CA -0.037 54.744 54.840 -0.099 0.000 0.845 4 L CB 0.679 42.698 42.059 -0.067 0.000 1.143 4 L HN 0.663 nan 8.230 nan 0.000 0.452 5 L N 5.927 127.069 121.223 -0.135 0.000 2.362 5 L HA 0.564 4.904 4.340 0.000 0.000 0.275 5 L C -1.186 175.640 176.870 -0.074 0.000 0.998 5 L CA -0.247 54.489 54.840 -0.172 0.000 0.820 5 L CB 1.705 43.660 42.059 -0.172 0.000 1.270 5 L HN 0.503 nan 8.230 nan 0.000 0.415 6 L N 4.780 125.984 121.223 -0.030 0.000 2.282 6 L HA 0.586 4.926 4.340 0.000 0.000 0.288 6 L C -0.143 176.864 176.870 0.229 0.000 1.033 6 L CA -0.577 54.333 54.840 0.116 0.000 0.807 6 L CB 1.313 43.497 42.059 0.208 0.000 1.209 6 L HN 0.556 nan 8.230 nan 0.000 0.423 7 E N 2.635 122.885 120.200 0.083 0.000 2.316 7 E HA 0.447 4.797 4.350 0.000 0.000 0.258 7 E C -1.242 175.112 176.600 -0.410 0.000 0.952 7 E CA -0.752 55.626 56.400 -0.038 0.000 0.818 7 E CB 2.654 32.328 29.700 -0.044 0.000 1.260 7 E HN 0.435 nan 8.360 nan 0.000 0.416 8 Q N 1.099 120.578 119.800 -0.535 0.000 2.274 8 Q HA 0.236 4.576 4.340 0.000 0.000 0.268 8 Q C -1.604 174.217 176.000 -0.299 0.000 1.015 8 Q CA -0.443 54.978 55.803 -0.637 0.000 0.775 8 Q CB 1.603 29.661 28.738 -1.134 0.000 1.256 8 Q HN 0.517 nan 8.270 nan 0.000 0.442 9 Q N 2.978 122.653 119.800 -0.208 0.000 2.359 9 Q HA 0.360 4.700 4.340 0.000 0.000 0.274 9 Q C -0.997 174.942 176.000 -0.102 0.000 1.074 9 Q CA -0.655 55.072 55.803 -0.126 0.000 0.810 9 Q CB 1.493 30.180 28.738 -0.085 0.000 1.342 9 Q HN 0.683 nan 8.270 nan 0.000 0.427 10 D N 1.712 122.067 120.400 -0.074 0.000 2.751 10 D HA -0.222 4.418 4.640 0.000 0.000 0.233 10 D C 0.768 177.033 176.300 -0.057 0.000 1.149 10 D CA 1.886 55.854 54.000 -0.054 0.000 0.682 10 D CB -1.307 39.468 40.800 -0.042 0.000 1.068 10 D HN 1.226 nan 8.370 nan 0.000 0.429 11 G N -0.469 108.286 108.800 -0.075 0.000 2.168 11 G HA2 -0.360 3.600 3.960 0.000 0.000 0.263 11 G HA3 -0.360 3.600 3.960 0.000 0.000 0.263 11 G C 0.199 175.054 174.900 -0.075 0.000 0.977 11 G CA 0.916 45.977 45.100 -0.064 0.000 0.659 11 G HN 0.492 nan 8.290 nan 0.000 0.533 12 K N 0.464 120.801 120.400 -0.105 0.000 2.259 12 K HA 0.555 4.875 4.320 0.000 0.000 0.252 12 K C -0.268 176.238 176.600 -0.157 0.000 0.936 12 K CA -0.630 55.600 56.287 -0.095 0.000 0.810 12 K CB 1.731 34.191 32.500 -0.066 0.000 1.143 12 K HN 0.061 nan 8.250 nan 0.000 0.427 13 T N 2.839 117.322 114.554 -0.118 0.000 2.869 13 T HA 0.308 4.658 4.350 0.000 0.000 0.295 13 T C -0.080 174.573 174.700 -0.078 0.000 0.987 13 T CA -0.370 61.654 62.100 -0.126 0.000 1.109 13 T CB 0.261 69.144 68.868 0.024 0.000 0.932 13 T HN 0.257 nan 8.240 nan 0.000 0.518 14 L N 2.671 123.844 121.223 -0.083 0.000 2.319 14 L HA 0.654 4.994 4.340 0.000 0.000 0.281 14 L C 0.108 176.966 176.870 -0.021 0.000 1.005 14 L CA -1.038 53.772 54.840 -0.049 0.000 0.828 14 L CB 1.365 43.386 42.059 -0.062 0.000 1.227 14 L HN 0.661 nan 8.230 nan 0.000 0.415 15 A N 2.811 125.623 122.820 -0.012 0.000 2.276 15 A HA 0.831 5.151 4.320 0.000 0.000 0.316 15 A C -0.128 177.447 177.584 -0.016 0.000 1.229 15 A CA -0.351 51.681 52.037 -0.008 0.000 0.851 15 A CB 1.021 20.022 19.000 0.000 0.000 1.165 15 A HN 0.681 nan 8.150 nan 0.000 0.513 16 S N 0.906 116.591 115.700 -0.025 0.000 2.550 16 S HA 0.583 5.053 4.470 0.000 0.000 0.270 16 S C -0.918 173.658 174.600 -0.039 0.000 1.145 16 S CA -0.704 57.480 58.200 -0.027 0.000 0.852 16 S CB 1.091 64.277 63.200 -0.025 0.000 1.119 16 S HN 0.825 nan 8.310 nan 0.000 0.465 17 V N 2.864 122.757 119.914 -0.035 0.000 2.427 17 V HA 0.334 4.454 4.120 0.000 0.000 0.268 17 V C 0.204 176.273 176.094 -0.041 0.000 1.046 17 V CA 0.114 62.388 62.300 -0.043 0.000 0.970 17 V CB 0.269 32.070 31.823 -0.037 0.000 1.001 17 V HN 0.865 nan 8.190 nan 0.000 0.476 18 Q N 2.237 122.007 119.800 -0.051 0.000 2.378 18 Q HA 0.526 4.866 4.340 0.000 0.000 0.276 18 Q C -0.623 175.354 176.000 -0.040 0.000 1.083 18 Q CA -0.801 54.977 55.803 -0.041 0.000 0.856 18 Q CB 2.300 31.013 28.738 -0.042 0.000 1.383 18 Q HN 0.660 nan 8.270 nan 0.000 0.458 19 T N 1.881 116.419 114.554 -0.026 0.000 2.743 19 T HA 0.475 4.825 4.350 0.000 0.000 0.292 19 T C -0.389 174.307 174.700 -0.007 0.000 0.972 19 T CA -0.389 61.699 62.100 -0.020 0.000 0.967 19 T CB 0.071 68.930 68.868 -0.015 0.000 0.926 19 T HN 0.232 nan 8.240 nan 0.000 0.459 20 L N 2.327 123.550 121.223 -0.000 0.000 2.331 20 L HA 0.512 4.852 4.340 0.000 0.000 0.275 20 L C 0.554 177.446 176.870 0.036 0.000 1.022 20 L CA -1.243 53.615 54.840 0.030 0.000 0.812 20 L CB 1.192 43.283 42.059 0.054 0.000 1.257 20 L HN 0.475 nan 8.230 nan 0.000 0.435 21 D N 0.982 121.410 120.400 0.046 0.000 2.399 21 D HA -0.031 4.609 4.640 0.000 0.000 0.241 21 D C 0.888 177.216 176.300 0.048 0.000 1.133 21 D CA 0.288 54.310 54.000 0.036 0.000 0.890 21 D CB 1.391 42.209 40.800 0.031 0.000 1.201 21 D HN 0.588 nan 8.370 nan 0.000 0.432 22 E N 0.551 120.768 120.200 0.028 0.000 2.130 22 E HA -0.226 4.124 4.350 0.000 0.000 0.196 22 E C 1.837 178.450 176.600 0.020 0.000 0.998 22 E CA 1.602 58.017 56.400 0.024 0.000 0.806 22 E CB 0.129 29.833 29.700 0.007 0.000 0.738 22 E HN 0.516 nan 8.360 nan 0.000 0.459 23 S N 0.254 115.961 115.700 0.011 0.000 2.469 23 S HA -0.117 4.353 4.470 0.000 0.000 0.238 23 S C 1.662 176.250 174.600 -0.020 0.000 0.998 23 S CA 0.574 58.769 58.200 -0.008 0.000 0.957 23 S CB -0.172 63.023 63.200 -0.008 0.000 0.764 23 S HN 0.207 nan 8.310 nan 0.000 0.514 24 R N 0.410 120.923 120.500 0.021 0.000 2.236 24 R HA 0.260 4.601 4.340 0.000 0.000 0.208 24 R C 0.356 176.578 176.300 -0.130 0.000 1.036 24 R CA 0.111 56.222 56.100 0.018 0.000 1.001 24 R CB -0.432 29.990 30.300 0.205 0.000 0.896 24 R HN 0.435 nan 8.270 nan 0.000 0.464 25 L N 2.625 123.817 121.223 -0.051 0.000 2.467 25 L HA 0.127 4.467 4.340 0.000 0.000 0.270 25 L C -1.721 174.974 176.870 -0.292 0.000 1.205 25 L CA -1.788 52.984 54.840 -0.113 0.000 0.828 25 L CB 0.026 42.098 42.059 0.021 0.000 1.101 25 L HN -0.076 nan 8.230 nan 0.000 0.479 26 P HA 0.134 nan 4.420 nan 0.000 0.274 26 P C -0.858 176.347 177.300 -0.158 0.000 1.256 26 P CA -0.550 62.339 63.100 -0.351 0.000 0.795 26 P CB 0.631 32.035 31.700 -0.492 0.000 1.038 27 E N -0.653 119.476 120.200 -0.119 0.000 2.390 27 E HA 0.584 4.934 4.350 0.000 0.000 0.261 27 E C 0.449 177.033 176.600 -0.025 0.000 1.076 27 E CA 0.382 56.742 56.400 -0.066 0.000 0.905 27 E CB 0.109 29.770 29.700 -0.065 0.000 0.984 27 E HN 0.739 nan 8.360 nan 0.000 0.427 28 G N 1.284 110.059 108.800 -0.041 0.000 2.473 28 G HA2 0.118 4.078 3.960 0.000 0.000 0.298 28 G HA3 0.118 4.078 3.960 0.000 0.000 0.298 28 G C -0.360 174.493 174.900 -0.078 0.000 1.575 28 G CA -0.700 44.362 45.100 -0.062 0.000 0.846 28 G HN 0.345 nan 8.290 nan 0.000 0.585 29 D N -0.761 119.570 120.400 -0.115 0.000 2.178 29 D HA -0.037 4.603 4.640 0.000 0.000 0.202 29 D C 1.122 177.383 176.300 -0.066 0.000 0.974 29 D CA 1.422 55.369 54.000 -0.088 0.000 0.841 29 D CB 0.446 41.184 40.800 -0.103 0.000 0.953 29 D HN 0.193 nan 8.370 nan 0.000 0.478 30 V N 1.168 121.030 119.914 -0.087 0.000 2.443 30 V HA 0.219 4.339 4.120 0.000 0.000 0.293 30 V C -0.045 176.010 176.094 -0.066 0.000 1.021 30 V CA -0.654 61.597 62.300 -0.082 0.000 0.848 30 V CB 1.974 33.702 31.823 -0.158 0.000 0.998 30 V HN -0.152 nan 8.190 nan 0.000 0.424 31 T N 4.515 119.037 114.554 -0.054 0.000 2.799 31 T HA 0.600 4.950 4.350 0.000 0.000 0.286 31 T C -0.208 174.446 174.700 -0.077 0.000 0.973 31 T CA -0.342 61.724 62.100 -0.057 0.000 1.035 31 T CB 1.587 70.429 68.868 -0.042 0.000 0.932 31 T HN 0.363 nan 8.240 nan 0.000 0.469 32 V N 3.211 123.057 119.914 -0.114 0.000 2.495 32 V HA 0.275 4.395 4.120 0.000 0.000 0.298 32 V C -0.289 175.701 176.094 -0.174 0.000 1.031 32 V CA -1.051 61.165 62.300 -0.139 0.000 0.871 32 V CB 1.921 33.670 31.823 -0.123 0.000 0.988 32 V HN 0.820 nan 8.190 nan 0.000 0.432 33 D N 3.696 124.011 120.400 -0.142 0.000 2.359 33 D HA 0.176 4.816 4.640 0.000 0.000 0.250 33 D C 0.009 176.177 176.300 -0.221 0.000 1.264 33 D CA 0.182 54.114 54.000 -0.114 0.000 0.911 33 D CB 1.508 42.312 40.800 0.006 0.000 1.056 33 D HN 0.224 nan 8.370 nan 0.000 0.499 34 V N 3.222 123.031 119.914 -0.175 0.000 2.572 34 V HA -0.009 4.111 4.120 0.000 0.000 0.291 34 V C 1.292 177.405 176.094 0.032 0.000 1.039 34 V CA 0.294 62.512 62.300 -0.137 0.000 1.055 34 V CB 0.636 32.352 31.823 -0.179 0.000 0.969 34 V HN 0.634 nan 8.190 nan 0.000 0.482 35 H N 2.065 121.093 119.070 -0.071 0.000 2.855 35 H HA 0.201 4.757 4.556 0.000 0.000 0.259 35 H C -0.541 174.426 175.328 -0.601 0.000 0.972 35 H CA -0.148 55.714 56.048 -0.311 0.000 1.213 35 H CB 0.713 30.339 29.762 -0.226 0.000 1.451 35 H HN 0.563 nan 8.280 nan 0.000 0.484 36 W N 0.201 121.593 121.300 0.153 0.000 3.256 36 W HA 0.514 5.174 4.660 0.000 0.000 0.324 36 W C -0.419 176.170 176.519 0.117 0.000 1.196 36 W CA -0.542 56.867 57.345 0.107 0.000 1.206 36 W CB 1.965 31.482 29.460 0.094 0.000 1.385 36 W HN -0.218 nan 8.180 nan 0.000 0.522 37 S N 0.771 116.672 115.700 0.336 0.000 2.911 37 S HA 0.866 5.336 4.470 0.000 0.000 0.319 37 S C -0.607 174.120 174.600 0.211 0.000 1.154 37 S CA -0.145 58.205 58.200 0.250 0.000 0.857 37 S CB 1.256 64.563 63.200 0.179 0.000 1.279 37 S HN 0.652 nan 8.310 nan 0.000 0.593 38 S N -0.181 115.611 115.700 0.154 0.000 2.688 38 S HA 0.705 5.175 4.470 0.000 0.000 0.275 38 S C -2.061 172.593 174.600 0.090 0.000 1.175 38 S CA -0.833 57.438 58.200 0.119 0.000 0.818 38 S CB 0.610 63.887 63.200 0.129 0.000 1.157 38 S HN 0.594 nan 8.310 nan 0.000 0.482 39 L N 2.149 123.419 121.223 0.077 0.000 2.343 39 L HA 0.555 4.895 4.340 0.000 0.000 0.278 39 L C -0.128 176.798 176.870 0.094 0.000 0.996 39 L CA -0.747 54.138 54.840 0.075 0.000 0.831 39 L CB 1.544 43.645 42.059 0.070 0.000 1.232 39 L HN 0.667 nan 8.230 nan 0.000 0.413 40 N N 0.758 119.514 118.700 0.094 0.000 2.491 40 N HA 0.125 4.865 4.740 0.000 0.000 0.279 40 N C 0.480 176.071 175.510 0.135 0.000 1.236 40 N CA -0.607 52.514 53.050 0.119 0.000 0.982 40 N CB 1.220 39.773 38.487 0.110 0.000 1.194 40 N HN 0.503 nan 8.380 nan 0.000 0.582 41 Y N 0.943 121.266 120.300 0.039 0.000 2.224 41 Y HA -0.136 4.414 4.550 0.000 0.000 0.289 41 Y C 2.415 178.332 175.900 0.029 0.000 1.146 41 Y CA 1.730 59.850 58.100 0.033 0.000 1.182 41 Y CB 0.151 38.626 38.460 0.024 0.000 0.983 41 Y HN 0.465 nan 8.280 nan 0.000 0.524 42 K N -0.025 120.475 120.400 0.168 0.000 2.057 42 K HA -0.178 4.142 4.320 0.000 0.000 0.206 42 K C 1.635 178.242 176.600 0.011 0.000 1.050 42 K CA 1.637 57.975 56.287 0.085 0.000 0.935 42 K CB -0.209 32.338 32.500 0.078 0.000 0.715 42 K HN 0.399 nan 8.250 nan 0.000 0.439 43 D N 0.417 120.830 120.400 0.021 0.000 2.123 43 D HA -0.168 4.472 4.640 0.000 0.000 0.196 43 D C 1.741 178.028 176.300 -0.022 0.000 0.992 43 D CA 1.246 55.252 54.000 0.010 0.000 0.833 43 D CB -0.043 40.778 40.800 0.033 0.000 0.954 43 D HN 0.235 nan 8.370 nan 0.000 0.455 44 A N 0.925 123.708 122.820 -0.063 0.000 1.902 44 A HA -0.112 4.208 4.320 0.000 0.000 0.217 44 A C 2.437 179.931 177.584 -0.150 0.000 1.181 44 A CA 0.791 52.760 52.037 -0.114 0.000 0.623 44 A CB -0.736 18.149 19.000 -0.192 0.000 0.818 44 A HN 0.173 nan 8.150 nan 0.000 0.443 45 L N -0.860 120.245 121.223 -0.197 0.000 2.046 45 L HA -0.199 4.141 4.340 0.000 0.000 0.208 45 L C 3.112 179.955 176.870 -0.045 0.000 1.077 45 L CA 1.055 55.812 54.840 -0.138 0.000 0.747 45 L CB -0.537 41.459 42.059 -0.104 0.000 0.896 45 L HN 0.453 nan 8.230 nan 0.000 0.432 46 A N 0.308 123.112 122.820 -0.026 0.000 1.877 46 A HA -0.172 4.148 4.320 0.000 0.000 0.216 46 A C 2.183 179.788 177.584 0.035 0.000 1.186 46 A CA 1.545 53.587 52.037 0.008 0.000 0.620 46 A CB -0.625 18.373 19.000 -0.004 0.000 0.822 46 A HN 0.335 nan 8.150 nan 0.000 0.443 47 I N 0.217 120.794 120.570 0.013 0.000 2.252 47 I HA -0.200 3.970 4.170 0.000 0.000 0.245 47 I C 2.682 178.811 176.117 0.020 0.000 1.102 47 I CA 1.786 63.099 61.300 0.022 0.000 1.385 47 I CB -0.372 37.634 38.000 0.010 0.000 1.064 47 I HN 0.524 nan 8.210 nan 0.000 0.414 48 T N -1.965 112.587 114.554 -0.002 0.000 3.085 48 T HA 0.144 4.494 4.350 0.000 0.000 0.263 48 T C 1.651 176.354 174.700 0.006 0.000 1.127 48 T CA 0.553 62.648 62.100 -0.008 0.000 1.103 48 T CB 0.030 68.878 68.868 -0.033 0.000 0.921 48 T HN 0.545 nan 8.240 nan 0.000 0.510 49 G N 1.269 110.087 108.800 0.030 0.000 2.148 49 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 49 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 49 G C -0.047 174.873 174.900 0.033 0.000 0.981 49 G CA 0.359 45.492 45.100 0.055 0.000 0.670 49 G HN 0.829 nan 8.290 nan 0.000 0.528 50 K N 0.552 120.956 120.400 0.007 0.000 2.218 50 K HA 0.526 4.846 4.320 0.000 0.000 0.276 50 K C 1.348 177.955 176.600 0.010 0.000 1.022 50 K CA 0.706 56.995 56.287 0.004 0.000 0.946 50 K CB 0.354 32.845 32.500 -0.015 0.000 1.000 50 K HN 1.538 nan 8.250 nan 0.000 0.468 51 G N 2.646 111.458 108.800 0.020 0.000 2.697 51 G HA2 -0.287 3.673 3.960 0.000 0.000 0.240 51 G HA3 -0.287 3.673 3.960 0.000 0.000 0.240 51 G C -0.732 174.177 174.900 0.015 0.000 1.346 51 G CA -0.109 44.997 45.100 0.010 0.000 0.887 51 G HN 0.628 nan 8.290 nan 0.000 0.569 52 K N 0.127 120.527 120.400 0.000 0.000 3.206 52 K HA 0.389 4.709 4.320 0.000 0.000 0.180 52 K C 1.512 178.110 176.600 -0.002 0.000 1.088 52 K CA -0.738 55.558 56.287 0.015 0.000 0.872 52 K CB 0.328 32.830 32.500 0.003 0.000 0.976 52 K HN 0.334 nan 8.250 nan 0.000 0.564 53 I N 0.568 121.138 120.570 -0.000 0.000 2.315 53 I HA -0.072 4.098 4.170 0.000 0.000 0.248 53 I C 0.779 176.867 176.117 -0.047 0.000 1.117 53 I CA 1.288 62.577 61.300 -0.017 0.000 1.404 53 I CB -0.139 37.855 38.000 -0.009 0.000 1.071 53 I HN 0.295 nan 8.210 nan 0.000 0.419 54 I N 0.439 120.968 120.570 -0.068 0.000 2.362 54 I HA 0.198 4.368 4.170 0.000 0.000 0.289 54 I C 1.048 177.027 176.117 -0.231 0.000 0.994 54 I CA -0.263 60.903 61.300 -0.223 0.000 1.158 54 I CB 1.840 39.604 38.000 -0.393 0.000 1.315 54 I HN -0.097 nan 8.210 nan 0.000 0.451 55 R N 2.702 123.080 120.500 -0.203 0.000 2.195 55 R HA 0.219 4.559 4.340 0.000 0.000 0.197 55 R C -0.100 176.150 176.300 -0.083 0.000 0.990 55 R CA 0.439 56.494 56.100 -0.074 0.000 1.048 55 R CB 0.246 30.531 30.300 -0.025 0.000 0.997 55 R HN 0.495 nan 8.270 nan 0.000 0.502 56 N N 0.574 119.147 118.700 -0.212 0.000 2.443 56 N HA 0.235 4.975 4.740 0.000 0.000 0.269 56 N C -1.327 174.044 175.510 -0.232 0.000 0.985 56 N CA -0.229 52.765 53.050 -0.094 0.000 0.921 56 N CB 1.588 40.067 38.487 -0.013 0.000 1.195 56 N HN -0.116 nan 8.380 nan 0.000 0.492 57 F N 1.842 121.838 119.950 0.076 0.000 2.458 57 F HA 0.512 5.039 4.527 0.000 0.000 0.330 57 F C -1.289 174.578 175.800 0.112 0.000 1.082 57 F CA -1.584 56.466 58.000 0.083 0.000 0.995 57 F CB 0.762 39.788 39.000 0.043 0.000 1.170 57 F HN 0.261 nan 8.300 nan 0.000 0.478 58 P HA 0.448 nan 4.420 nan 0.000 0.276 58 P C -1.293 176.157 177.300 0.250 0.000 1.244 58 P CA -0.437 62.843 63.100 0.301 0.000 0.801 58 P CB 1.641 33.489 31.700 0.247 0.000 1.006 59 M N 1.883 121.479 119.600 -0.007 0.000 2.271 59 M HA 0.388 4.868 4.480 0.000 0.000 0.285 59 M C -1.555 174.455 176.300 -0.483 0.000 1.059 59 M CA -0.635 54.538 55.300 -0.211 0.000 0.940 59 M CB 1.261 33.758 32.600 -0.173 0.000 1.636 59 M HN 0.185 nan 8.290 nan 0.000 0.460 60 I N 8.160 128.194 120.570 -0.893 0.000 2.396 60 I HA 0.343 4.513 4.170 0.000 0.000 0.289 60 I C -1.937 174.053 176.117 -0.212 0.000 1.056 60 I CA -1.433 59.541 61.300 -0.543 0.000 1.365 60 I CB 0.746 38.391 38.000 -0.591 0.000 1.407 60 I HN 0.543 nan 8.210 nan 0.000 0.509 61 P HA 0.323 nan 4.420 nan 0.000 0.293 61 P C -0.255 177.055 177.300 0.016 0.000 1.304 61 P CA -0.234 62.846 63.100 -0.034 0.000 0.767 61 P CB 0.974 32.658 31.700 -0.027 0.000 1.247 62 G N 0.005 108.834 108.800 0.048 0.000 2.992 62 G HA2 -0.082 3.878 3.960 0.000 0.000 0.677 62 G HA3 -0.082 3.878 3.960 0.000 0.000 0.677 62 G C 0.421 175.394 174.900 0.122 0.000 1.191 62 G CA -0.082 45.072 45.100 0.090 0.000 1.178 62 G HN 0.653 nan 8.290 nan 0.000 0.506 63 I N -2.264 118.357 120.570 0.085 0.000 3.291 63 I HA 0.254 4.424 4.170 0.000 0.000 0.279 63 I C -0.361 175.785 176.117 0.049 0.000 1.294 63 I CA 0.382 61.717 61.300 0.059 0.000 1.428 63 I CB 0.009 38.021 38.000 0.020 0.000 1.070 63 I HN 0.142 nan 8.210 nan 0.000 0.478 64 D N 1.617 122.072 120.400 0.092 0.000 2.457 64 D HA 0.630 5.270 4.640 0.000 0.000 0.240 64 D C -0.749 175.667 176.300 0.193 0.000 1.041 64 D CA -0.072 53.966 54.000 0.063 0.000 0.861 64 D CB 2.283 43.141 40.800 0.097 0.000 1.394 64 D HN 0.222 nan 8.370 nan 0.000 0.473 65 F N -1.021 118.969 119.950 0.066 0.000 2.741 65 F HA 0.839 5.366 4.527 0.000 0.000 0.313 65 F C -1.907 173.918 175.800 0.041 0.000 1.153 65 F CA -1.276 56.764 58.000 0.067 0.000 0.931 65 F CB 1.132 40.162 39.000 0.050 0.000 1.335 65 F HN 0.376 nan 8.300 nan 0.000 0.460 66 A N 0.696 123.736 122.820 0.367 0.000 2.488 66 A HA 0.970 5.290 4.320 0.000 0.000 0.298 66 A C -0.556 177.158 177.584 0.217 0.000 1.044 66 A CA -0.118 52.050 52.037 0.218 0.000 0.693 66 A CB 1.254 20.327 19.000 0.122 0.000 1.272 66 A HN 2.250 nan 8.150 nan 0.000 0.402 67 G N -0.387 108.448 108.800 0.057 0.000 2.435 67 G HA2 0.585 4.546 3.960 0.000 0.000 0.296 67 G HA3 0.585 4.546 3.960 0.000 0.000 0.296 67 G C -1.034 173.707 174.900 -0.265 0.000 1.240 67 G CA 0.096 45.035 45.100 -0.269 0.000 0.872 67 G HN 0.961 nan 8.290 nan 0.000 0.480 68 T N 0.682 114.987 114.554 -0.414 0.000 2.797 68 T HA 0.537 4.887 4.350 0.000 0.000 0.279 68 T C 0.134 174.756 174.700 -0.129 0.000 0.991 68 T CA -0.290 61.698 62.100 -0.186 0.000 0.979 68 T CB 1.800 70.613 68.868 -0.092 0.000 0.943 68 T HN 0.515 nan 8.240 nan 0.000 0.444 69 V N 4.351 124.207 119.914 -0.096 0.000 2.540 69 V HA 0.108 4.228 4.120 0.000 0.000 0.297 69 V C 1.647 177.713 176.094 -0.047 0.000 1.024 69 V CA 0.265 62.515 62.300 -0.082 0.000 1.105 69 V CB 0.486 32.255 31.823 -0.090 0.000 0.938 69 V HN 0.806 nan 8.190 nan 0.000 0.482 70 R N 2.969 123.445 120.500 -0.041 0.000 2.062 70 R HA 0.072 4.412 4.340 0.000 0.000 0.218 70 R C 0.762 177.059 176.300 -0.006 0.000 1.161 70 R CA 1.307 57.396 56.100 -0.018 0.000 0.994 70 R CB 0.373 30.658 30.300 -0.025 0.000 0.888 70 R HN 0.864 nan 8.270 nan 0.000 0.442 71 T N -2.725 111.822 114.554 -0.012 0.000 2.865 71 T HA 0.553 4.903 4.350 0.000 0.000 0.294 71 T C -0.829 173.872 174.700 0.002 0.000 1.119 71 T CA -0.762 61.338 62.100 0.001 0.000 1.007 71 T CB 1.978 70.844 68.868 -0.004 0.000 1.225 71 T HN 0.047 nan 8.240 nan 0.000 0.515 72 S N -0.708 115.004 115.700 0.020 0.000 2.543 72 S HA 0.381 4.851 4.470 0.000 0.000 0.273 72 S C -0.574 174.044 174.600 0.030 0.000 1.152 72 S CA -0.659 57.562 58.200 0.035 0.000 0.910 72 S CB 1.530 64.782 63.200 0.088 0.000 1.105 72 S HN 0.811 nan 8.310 nan 0.000 0.465 73 E N 1.698 121.908 120.200 0.018 0.000 2.562 73 E HA 0.134 4.484 4.350 0.000 0.000 0.214 73 E C -0.710 175.898 176.600 0.013 0.000 0.979 73 E CA -0.300 56.104 56.400 0.007 0.000 1.002 73 E CB 0.546 30.238 29.700 -0.013 0.000 1.048 73 E HN 0.507 nan 8.360 nan 0.000 0.488 74 D N 2.012 122.439 120.400 0.044 0.000 2.232 74 D HA 0.091 4.731 4.640 0.000 0.000 0.242 74 D C -1.570 174.766 176.300 0.060 0.000 1.093 74 D CA -2.208 51.830 54.000 0.062 0.000 0.845 74 D CB 1.952 42.843 40.800 0.153 0.000 1.124 74 D HN -0.143 nan 8.370 nan 0.000 0.467 75 P HA -0.042 nan 4.420 nan 0.000 0.223 75 P C 1.075 178.335 177.300 -0.067 0.000 1.151 75 P CA 0.567 63.658 63.100 -0.016 0.000 0.787 75 P CB 0.500 32.182 31.700 -0.030 0.000 0.788 76 R N -1.549 118.848 120.500 -0.172 0.000 2.189 76 R HA 0.036 4.377 4.340 0.000 0.000 0.223 76 R C 0.342 176.259 176.300 -0.639 0.000 1.092 76 R CA 0.738 56.568 56.100 -0.450 0.000 0.989 76 R CB -0.290 29.597 30.300 -0.689 0.000 0.876 76 R HN 0.228 nan 8.270 nan 0.000 0.457 77 F N -0.418 119.544 119.950 0.020 0.000 2.546 77 F HA 0.312 4.839 4.527 0.000 0.000 0.320 77 F C 0.152 175.967 175.800 0.026 0.000 1.076 77 F CA -1.320 56.667 58.000 -0.021 0.000 0.928 77 F CB 1.521 40.478 39.000 -0.071 0.000 1.189 77 F HN 0.019 nan 8.300 nan 0.000 0.465 78 H N -0.336 118.836 119.070 0.171 0.000 2.865 78 H HA 0.845 5.401 4.556 0.000 0.000 0.372 78 H C -0.912 174.462 175.328 0.078 0.000 1.173 78 H CA -1.681 54.419 56.048 0.087 0.000 1.147 78 H CB 0.991 30.780 29.762 0.044 0.000 1.805 78 H HN 0.817 nan 8.280 nan 0.000 0.553 79 A N 0.810 123.711 122.820 0.135 0.000 2.511 79 A HA 0.449 4.769 4.320 0.000 0.000 0.242 79 A C 1.591 179.240 177.584 0.107 0.000 1.069 79 A CA 0.638 52.719 52.037 0.073 0.000 0.763 79 A CB -1.247 17.795 19.000 0.070 0.000 1.001 79 A HN 1.795 nan 8.150 nan 0.000 0.498 80 G N 0.639 109.465 108.800 0.042 0.000 2.232 80 G HA2 -0.233 3.727 3.960 0.000 0.000 0.226 80 G HA3 -0.233 3.727 3.960 0.000 0.000 0.226 80 G C 0.447 175.357 174.900 0.016 0.000 0.996 80 G CA 0.412 45.550 45.100 0.062 0.000 0.626 80 G HN 1.080 nan 8.290 nan 0.000 0.509 81 Q N 1.157 120.876 119.800 -0.134 0.000 2.313 81 Q HA 0.372 4.712 4.340 0.000 0.000 0.266 81 Q C -0.301 175.641 176.000 -0.096 0.000 0.989 81 Q CA -0.255 55.418 55.803 -0.216 0.000 0.890 81 Q CB 0.385 28.747 28.738 -0.627 0.000 1.200 81 Q HN 0.316 nan 8.270 nan 0.000 0.396 82 E N 2.730 122.907 120.200 -0.038 0.000 2.290 82 E HA 0.179 4.529 4.350 0.000 0.000 0.277 82 E C -0.513 176.061 176.600 -0.044 0.000 1.035 82 E CA -0.034 56.348 56.400 -0.031 0.000 0.873 82 E CB 1.072 30.770 29.700 -0.002 0.000 1.029 82 E HN 0.463 nan 8.360 nan 0.000 0.419 83 V N 0.318 120.192 119.914 -0.066 0.000 3.102 83 V HA 0.754 4.874 4.120 0.000 0.000 0.312 83 V C -0.608 175.406 176.094 -0.133 0.000 1.135 83 V CA -1.173 61.068 62.300 -0.099 0.000 1.022 83 V CB 1.761 33.493 31.823 -0.152 0.000 1.056 83 V HN 0.487 nan 8.190 nan 0.000 0.436 84 L N 0.909 121.989 121.223 -0.238 0.000 2.327 84 L HA 0.979 5.319 4.340 0.000 0.000 0.258 84 L C -1.032 175.572 176.870 -0.443 0.000 1.024 84 L CA -0.940 53.698 54.840 -0.337 0.000 0.825 84 L CB 2.005 43.789 42.059 -0.459 0.000 1.386 84 L HN 0.912 nan 8.230 nan 0.000 0.417 85 L N 0.779 121.646 121.223 -0.594 0.000 2.493 85 L HA 0.844 5.184 4.340 0.000 0.000 0.265 85 L C -1.224 175.420 176.870 -0.376 0.000 0.954 85 L CA 0.156 54.657 54.840 -0.565 0.000 0.844 85 L CB 2.340 43.756 42.059 -1.072 0.000 1.302 85 L HN 1.069 nan 8.230 nan 0.000 0.405 86 T N 1.189 115.620 114.554 -0.206 0.000 2.916 86 T HA 0.841 5.191 4.350 0.000 0.000 0.298 86 T C 0.211 174.775 174.700 -0.226 0.000 1.031 86 T CA 0.066 62.056 62.100 -0.184 0.000 0.993 86 T CB 1.737 70.486 68.868 -0.198 0.000 1.045 86 T HN 1.559 nan 8.240 nan 0.000 0.454 87 G N 2.236 110.923 108.800 -0.189 0.000 2.512 87 G HA2 -0.180 3.781 3.960 0.000 0.000 0.254 87 G HA3 -0.180 3.781 3.960 0.000 0.000 0.254 87 G C 0.054 174.798 174.900 -0.259 0.000 1.199 87 G CA 0.479 45.416 45.100 -0.272 0.000 0.941 87 G HN 1.733 nan 8.290 nan 0.000 0.569 88 W N -0.849 120.244 121.300 -0.346 0.000 3.520 88 W HA -0.021 4.639 4.660 0.000 0.000 0.305 88 W C 1.986 178.059 176.519 -0.745 0.000 1.150 88 W CA 1.761 58.718 57.345 -0.647 0.000 0.656 88 W CB -1.668 27.113 29.460 -1.131 0.000 2.198 88 W HN 2.715 nan 8.180 nan 0.000 1.417 89 G N -1.959 106.689 108.800 -0.253 0.000 2.199 89 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 89 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 89 G C 0.163 174.989 174.900 -0.124 0.000 0.982 89 G CA -0.193 44.799 45.100 -0.180 0.000 0.632 89 G HN 0.567 nan 8.290 nan 0.000 0.529 90 V N 0.777 120.589 119.914 -0.170 0.000 2.740 90 V HA 0.445 4.565 4.120 0.000 0.000 0.303 90 V C 1.986 178.130 176.094 0.084 0.000 1.054 90 V CA 1.565 63.888 62.300 0.038 0.000 1.106 90 V CB 0.864 32.743 31.823 0.094 0.000 0.957 90 V HN 1.999 nan 8.190 nan 0.000 0.486 91 G N 3.212 112.103 108.800 0.151 0.000 2.184 91 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 91 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 91 G C 0.458 175.384 174.900 0.042 0.000 0.975 91 G CA 0.750 45.906 45.100 0.092 0.000 0.642 91 G HN 0.751 nan 8.290 nan 0.000 0.536 92 E N -0.737 119.489 120.200 0.042 0.000 2.870 92 E HA 0.093 4.443 4.350 0.000 0.000 0.185 92 E C 1.687 178.291 176.600 0.007 0.000 1.084 92 E CA 0.265 56.666 56.400 0.001 0.000 1.246 92 E CB -0.010 29.683 29.700 -0.013 0.000 1.382 92 E HN 0.520 nan 8.360 nan 0.000 0.492 93 N N 0.209 118.940 118.700 0.053 0.000 2.200 93 N HA 0.041 4.781 4.740 0.000 0.000 0.224 93 N C -0.471 175.144 175.510 0.175 0.000 1.179 93 N CA -0.010 53.085 53.050 0.075 0.000 0.877 93 N CB 0.782 39.301 38.487 0.052 0.000 1.072 93 N HN 0.080 nan 8.380 nan 0.000 0.519 94 H N -0.468 118.672 119.070 0.117 0.000 2.947 94 H HA 0.222 4.778 4.556 0.000 0.000 0.354 94 H C -1.172 174.338 175.328 0.304 0.000 1.085 94 H CA -0.596 55.570 56.048 0.198 0.000 1.253 94 H CB 0.957 30.841 29.762 0.204 0.000 1.757 94 H HN -0.038 nan 8.280 nan 0.000 0.523 95 W N 3.812 125.049 121.300 -0.105 0.000 2.343 95 W HA 0.257 4.917 4.660 0.000 0.000 0.337 95 W C 0.944 177.567 176.519 0.172 0.000 1.320 95 W CA 1.022 58.366 57.345 -0.002 0.000 1.290 95 W CB 0.164 29.570 29.460 -0.090 0.000 1.206 95 W HN 0.732 nan 8.180 nan 0.000 0.565 96 G N 1.077 110.036 108.800 0.265 0.000 2.890 96 G HA2 0.497 4.457 3.960 0.000 0.000 0.189 96 G HA3 0.497 4.457 3.960 0.000 0.000 0.189 96 G C 0.669 175.674 174.900 0.174 0.000 1.342 96 G CA -0.244 45.007 45.100 0.252 0.000 1.026 96 G HN 0.600 nan 8.290 nan 0.000 0.579 97 G N -1.051 107.884 108.800 0.226 0.000 3.088 97 G HA2 0.232 4.192 3.960 0.000 0.000 0.217 97 G HA3 0.232 4.192 3.960 0.000 0.000 0.217 97 G C 0.619 175.574 174.900 0.092 0.000 1.159 97 G CA -0.260 44.969 45.100 0.216 0.000 0.760 97 G HN 0.274 nan 8.290 nan 0.000 0.550 98 L N 1.800 123.051 121.223 0.048 0.000 2.480 98 L HA 0.598 4.938 4.340 0.000 0.000 0.243 98 L C 0.372 177.214 176.870 -0.046 0.000 1.315 98 L CA -0.223 54.620 54.840 0.006 0.000 1.231 98 L CB -0.072 41.987 42.059 -0.001 0.000 1.444 98 L HN 0.178 nan 8.230 nan 0.000 0.409 99 A N 0.241 123.029 122.820 -0.054 0.000 2.583 99 A HA 0.344 4.664 4.320 0.000 0.000 0.292 99 A C 0.286 177.818 177.584 -0.086 0.000 1.045 99 A CA -0.620 51.370 52.037 -0.078 0.000 0.672 99 A CB 0.897 19.845 19.000 -0.087 0.000 1.283 99 A HN 0.384 nan 8.150 nan 0.000 0.419 100 E N -0.067 120.088 120.200 -0.075 0.000 2.358 100 E HA -0.034 4.316 4.350 0.000 0.000 0.195 100 E C 0.026 176.577 176.600 -0.082 0.000 1.010 100 E CA 0.830 57.189 56.400 -0.067 0.000 0.856 100 E CB 0.249 29.918 29.700 -0.052 0.000 0.795 100 E HN 0.515 nan 8.360 nan 0.000 0.504 101 Q N -0.685 119.056 119.800 -0.099 0.000 2.345 101 Q HA 0.614 4.954 4.340 0.000 0.000 0.275 101 Q C -1.598 174.310 176.000 -0.153 0.000 1.063 101 Q CA -0.585 55.145 55.803 -0.121 0.000 0.819 101 Q CB 2.602 31.306 28.738 -0.056 0.000 1.356 101 Q HN 0.042 nan 8.270 nan 0.000 0.418 102 A N 2.136 124.804 122.820 -0.252 0.000 2.454 102 A HA 0.809 5.129 4.320 0.000 0.000 0.302 102 A C -1.366 176.166 177.584 -0.087 0.000 1.079 102 A CA -0.598 51.317 52.037 -0.204 0.000 0.731 102 A CB 1.848 20.516 19.000 -0.553 0.000 1.299 102 A HN 0.666 nan 8.150 nan 0.000 0.413 103 R N 0.429 120.968 120.500 0.065 0.000 2.480 103 R HA 0.666 5.006 4.340 0.000 0.000 0.306 103 R C -1.160 175.276 176.300 0.226 0.000 0.958 103 R CA -0.362 55.787 56.100 0.082 0.000 0.861 103 R CB 1.836 32.160 30.300 0.041 0.000 1.171 103 R HN 1.001 nan 8.270 nan 0.000 0.445 104 V N -0.697 119.272 119.914 0.093 0.000 3.206 104 V HA 0.539 4.659 4.120 0.000 0.000 0.305 104 V C -0.947 174.954 176.094 -0.321 0.000 1.257 104 V CA -1.366 60.934 62.300 -0.000 0.000 1.057 104 V CB 2.041 34.001 31.823 0.227 0.000 1.075 104 V HN 0.610 nan 8.190 nan 0.000 0.443 105 K N 0.928 120.815 120.400 -0.856 0.000 2.326 105 K HA 0.419 4.739 4.320 0.000 0.000 0.275 105 K C 1.345 177.589 176.600 -0.593 0.000 1.018 105 K CA 0.272 56.014 56.287 -0.909 0.000 0.962 105 K CB 1.239 32.796 32.500 -1.571 0.000 0.953 105 K HN 1.031 nan 8.250 nan 0.000 0.475 106 G N 2.192 110.782 108.800 -0.352 0.000 2.448 106 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 106 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 106 G C 0.802 175.664 174.900 -0.063 0.000 1.127 106 G CA 0.539 45.554 45.100 -0.142 0.000 0.766 106 G HN 0.616 nan 8.290 nan 0.000 0.552 107 D N -0.023 120.228 120.400 -0.248 0.000 2.218 107 D HA -0.074 4.566 4.640 0.000 0.000 0.204 107 D C 1.796 177.941 176.300 -0.259 0.000 0.976 107 D CA 0.554 54.414 54.000 -0.234 0.000 0.853 107 D CB -0.126 40.467 40.800 -0.346 0.000 0.939 107 D HN 0.485 nan 8.370 nan 0.000 0.481 108 W N 0.848 121.852 121.300 -0.494 0.000 2.770 108 W HA 0.225 4.885 4.660 0.000 0.000 0.256 108 W C 0.783 177.204 176.519 -0.163 0.000 1.291 108 W CA -0.365 56.625 57.345 -0.591 0.000 1.396 108 W CB -0.774 28.457 29.460 -0.382 0.000 1.114 108 W HN -0.082 nan 8.180 nan 0.000 0.637 109 L N 0.176 121.398 121.223 -0.003 0.000 2.421 109 L HA 0.413 4.753 4.340 0.000 0.000 0.263 109 L C -0.002 176.901 176.870 0.056 0.000 1.122 109 L CA -0.712 54.054 54.840 -0.123 0.000 0.804 109 L CB 1.090 42.791 42.059 -0.596 0.000 1.150 109 L HN -0.522 nan 8.230 nan 0.000 0.457 110 V N 1.563 121.464 119.914 -0.022 0.000 2.483 110 V HA 0.428 4.548 4.120 0.000 0.000 0.297 110 V C 0.255 176.359 176.094 0.016 0.000 1.027 110 V CA -0.892 61.424 62.300 0.027 0.000 0.855 110 V CB 1.577 33.319 31.823 -0.134 0.000 0.995 110 V HN 0.872 nan 8.190 nan 0.000 0.424 111 A N 5.368 128.295 122.820 0.179 0.000 2.540 111 A HA 0.388 4.708 4.320 0.000 0.000 0.239 111 A C 0.256 177.828 177.584 -0.019 0.000 1.061 111 A CA -0.105 52.016 52.037 0.140 0.000 0.758 111 A CB -0.129 18.945 19.000 0.124 0.000 0.991 111 A HN 0.961 nan 8.150 nan 0.000 0.502 112 M N 4.280 123.852 119.600 -0.046 0.000 2.327 112 M HA 0.201 4.681 4.480 0.000 0.000 0.353 112 M C -2.105 174.155 176.300 -0.066 0.000 1.539 112 M CA -1.575 53.663 55.300 -0.104 0.000 1.039 112 M CB -0.396 32.162 32.600 -0.069 0.000 1.967 112 M HN 0.380 nan 8.290 nan 0.000 0.459 113 P HA 0.061 nan 4.420 nan 0.000 0.268 113 P C -1.154 176.153 177.300 0.013 0.000 1.205 113 P CA -0.184 62.912 63.100 -0.007 0.000 0.771 113 P CB 0.352 32.074 31.700 0.038 0.000 0.858 114 Q N 1.044 120.863 119.800 0.033 0.000 2.286 114 Q HA 0.257 4.597 4.340 0.000 0.000 0.290 114 Q C 1.225 177.249 176.000 0.040 0.000 1.049 114 Q CA 1.455 57.278 55.803 0.033 0.000 0.923 114 Q CB -0.241 28.520 28.738 0.038 0.000 1.183 114 Q HN 0.848 nan 8.270 nan 0.000 0.383 115 G N 2.212 111.028 108.800 0.027 0.000 2.175 115 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 115 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 115 G C -0.709 174.196 174.900 0.009 0.000 0.982 115 G CA -0.004 45.112 45.100 0.027 0.000 0.641 115 G HN 0.462 nan 8.290 nan 0.000 0.527 116 L N 1.194 122.415 121.223 -0.004 0.000 2.388 116 L HA 0.799 5.139 4.340 0.000 0.000 0.264 116 L C -0.491 176.342 176.870 -0.061 0.000 0.998 116 L CA -0.369 54.450 54.840 -0.034 0.000 0.817 116 L CB 2.081 44.142 42.059 0.003 0.000 1.338 116 L HN 0.382 nan 8.230 nan 0.000 0.414 117 D N 1.585 121.926 120.400 -0.098 0.000 2.533 117 D HA 0.611 5.251 4.640 0.000 0.000 0.247 117 D C 0.590 176.829 176.300 -0.102 0.000 1.056 117 D CA -0.110 53.842 54.000 -0.080 0.000 1.054 117 D CB 1.153 41.911 40.800 -0.071 0.000 1.400 117 D HN 0.538 nan 8.370 nan 0.000 0.533 118 A N -0.118 122.680 122.820 -0.037 0.000 1.908 118 A HA -0.225 4.095 4.320 0.000 0.000 0.218 118 A C 2.121 179.573 177.584 -0.219 0.000 1.181 118 A CA 1.964 54.005 52.037 0.007 0.000 0.627 118 A CB -0.819 18.345 19.000 0.273 0.000 0.818 118 A HN 0.608 nan 8.150 nan 0.000 0.445 119 R N -0.149 120.011 120.500 -0.568 0.000 2.075 119 R HA -0.145 4.195 4.340 0.000 0.000 0.230 119 R C 2.195 178.191 176.300 -0.508 0.000 1.140 119 R CA 1.907 57.353 56.100 -1.091 0.000 0.928 119 R CB -0.320 29.281 30.300 -1.166 0.000 0.834 119 R HN 0.513 nan 8.270 nan 0.000 0.429 120 K N -0.015 120.168 120.400 -0.361 0.000 2.074 120 K HA -0.170 4.150 4.320 0.000 0.000 0.209 120 K C 2.077 178.710 176.600 0.055 0.000 1.048 120 K CA 1.566 57.717 56.287 -0.227 0.000 0.926 120 K CB -0.238 31.963 32.500 -0.499 0.000 0.713 120 K HN 0.282 nan 8.250 nan 0.000 0.444 121 A N 0.946 123.762 122.820 -0.006 0.000 1.978 121 A HA -0.146 4.174 4.320 0.000 0.000 0.220 121 A C 2.023 179.716 177.584 0.182 0.000 1.170 121 A CA 1.422 53.508 52.037 0.081 0.000 0.636 121 A CB -0.238 18.674 19.000 -0.145 0.000 0.810 121 A HN 0.151 nan 8.150 nan 0.000 0.448 122 M N -1.011 118.643 119.600 0.090 0.000 2.501 122 M HA 0.213 4.694 4.480 0.000 0.000 0.261 122 M C 1.926 178.314 176.300 0.147 0.000 1.129 122 M CA 0.549 55.931 55.300 0.137 0.000 1.126 122 M CB -0.824 31.867 32.600 0.152 0.000 1.359 122 M HN 0.395 nan 8.290 nan 0.000 0.471 123 I N 0.264 120.911 120.570 0.129 0.000 2.226 123 I HA -0.318 3.852 4.170 0.000 0.000 0.245 123 I C 2.215 178.500 176.117 0.279 0.000 1.100 123 I CA 1.319 62.726 61.300 0.179 0.000 1.374 123 I CB -0.245 37.900 38.000 0.241 0.000 1.057 123 I HN 0.176 nan 8.210 nan 0.000 0.413 124 I N 0.090 120.878 120.570 0.364 0.000 2.110 124 I HA -0.100 4.070 4.170 0.000 0.000 0.236 124 I C 1.659 177.934 176.117 0.264 0.000 1.068 124 I CA 1.145 62.651 61.300 0.342 0.000 1.333 124 I CB -1.061 37.183 38.000 0.407 0.000 1.054 124 I HN 0.433 nan 8.210 nan 0.000 0.402 125 G N 0.325 109.318 108.800 0.321 0.000 2.633 125 G HA2 -0.328 3.632 3.960 0.000 0.000 0.263 125 G HA3 -0.328 3.632 3.960 0.000 0.000 0.263 125 G C 0.619 175.638 174.900 0.199 0.000 1.310 125 G CA 0.248 45.499 45.100 0.253 0.000 0.914 125 G HN 0.227 nan 8.290 nan 0.000 0.569 126 T N 1.063 115.703 114.554 0.143 0.000 2.788 126 T HA 0.084 4.434 4.350 0.000 0.000 0.268 126 T C 2.848 177.621 174.700 0.122 0.000 1.044 126 T CA 2.717 64.893 62.100 0.127 0.000 1.139 126 T CB -0.563 68.353 68.868 0.080 0.000 0.867 126 T HN 1.384 nan 8.240 nan 0.000 0.454 127 A N 1.031 123.910 122.820 0.098 0.000 1.898 127 A HA 0.156 4.476 4.320 0.000 0.000 0.216 127 A C 2.569 180.163 177.584 0.016 0.000 1.181 127 A CA 1.786 53.859 52.037 0.060 0.000 0.620 127 A CB -1.164 17.887 19.000 0.085 0.000 0.819 127 A HN 0.509 nan 8.150 nan 0.000 0.442 128 G N -1.522 107.300 108.800 0.038 0.000 2.403 128 G HA2 -0.124 3.836 3.960 0.000 0.000 0.216 128 G HA3 -0.124 3.836 3.960 0.000 0.000 0.216 128 G C 1.424 176.230 174.900 -0.155 0.000 1.154 128 G CA 0.970 46.041 45.100 -0.048 0.000 0.784 128 G HN 0.444 nan 8.290 nan 0.000 0.538 129 F N 2.338 122.077 119.950 -0.351 0.000 2.126 129 F HA -0.117 4.411 4.527 0.000 0.000 0.299 129 F C 2.739 178.331 175.800 -0.348 0.000 1.096 129 F CA 2.132 59.812 58.000 -0.535 0.000 1.255 129 F CB -0.561 38.114 39.000 -0.540 0.000 0.997 129 F HN 0.103 nan 8.300 nan 0.000 0.479 130 T N 0.474 114.882 114.554 -0.243 0.000 2.821 130 T HA -0.093 4.257 4.350 0.000 0.000 0.267 130 T C 2.216 176.741 174.700 -0.291 0.000 1.046 130 T CA 1.238 63.164 62.100 -0.289 0.000 1.139 130 T CB -0.739 68.056 68.868 -0.122 0.000 0.871 130 T HN 0.368 nan 8.240 nan 0.000 0.454 131 A N 1.203 123.881 122.820 -0.236 0.000 1.902 131 A HA -0.085 4.235 4.320 0.000 0.000 0.217 131 A C 2.222 179.641 177.584 -0.276 0.000 1.181 131 A CA 1.760 53.659 52.037 -0.230 0.000 0.623 131 A CB -0.631 18.246 19.000 -0.204 0.000 0.818 131 A HN 0.405 nan 8.150 nan 0.000 0.443 132 M N -0.187 119.215 119.600 -0.330 0.000 2.086 132 M HA -0.017 4.463 4.480 0.000 0.000 0.261 132 M C 1.858 177.952 176.300 -0.343 0.000 1.067 132 M CA 1.493 56.595 55.300 -0.330 0.000 1.116 132 M CB -0.644 31.736 32.600 -0.367 0.000 1.348 132 M HN 0.366 nan 8.290 nan 0.000 0.407 133 L N -1.243 119.706 121.223 -0.456 0.000 2.127 133 L HA -0.291 4.049 4.340 0.000 0.000 0.211 133 L C 2.405 179.111 176.870 -0.274 0.000 1.089 133 L CA 1.020 55.618 54.840 -0.403 0.000 0.757 133 L CB -0.830 40.921 42.059 -0.513 0.000 0.899 133 L HN 0.420 nan 8.230 nan 0.000 0.434 134 C N -1.332 117.814 119.300 -0.257 0.000 2.446 134 C HA -0.094 4.366 4.460 0.000 0.000 0.277 134 C C 2.804 177.674 174.990 -0.200 0.000 1.275 134 C CA 0.253 59.147 59.018 -0.207 0.000 1.727 134 C CB -0.409 27.210 27.740 -0.201 0.000 2.010 134 C HN 0.329 nan 8.230 nan 0.000 0.486 135 V N 0.790 120.574 119.914 -0.217 0.000 2.343 135 V HA -0.300 3.820 4.120 0.000 0.000 0.247 135 V C 2.352 178.351 176.094 -0.159 0.000 1.051 135 V CA 2.141 64.314 62.300 -0.210 0.000 1.036 135 V CB -0.542 31.159 31.823 -0.203 0.000 0.654 135 V HN 0.549 nan 8.190 nan 0.000 0.451 136 M N -0.453 119.055 119.600 -0.154 0.000 2.175 136 M HA -0.109 4.371 4.480 0.000 0.000 0.264 136 M C 2.254 178.495 176.300 -0.098 0.000 1.063 136 M CA 1.902 57.133 55.300 -0.116 0.000 1.119 136 M CB -0.462 32.058 32.600 -0.134 0.000 1.377 136 M HN 0.384 nan 8.290 nan 0.000 0.415 137 A N 0.237 122.987 122.820 -0.117 0.000 1.930 137 A HA -0.103 4.217 4.320 0.000 0.000 0.217 137 A C 2.061 179.600 177.584 -0.075 0.000 1.175 137 A CA 1.249 53.231 52.037 -0.093 0.000 0.627 137 A CB -0.856 18.082 19.000 -0.104 0.000 0.815 137 A HN 0.453 nan 8.150 nan 0.000 0.443 138 L N -0.808 120.358 121.223 -0.096 0.000 2.083 138 L HA -0.201 4.139 4.340 0.000 0.000 0.209 138 L C 2.559 179.411 176.870 -0.030 0.000 1.083 138 L CA 1.626 56.417 54.840 -0.082 0.000 0.752 138 L CB -0.614 41.353 42.059 -0.153 0.000 0.899 138 L HN 0.480 nan 8.230 nan 0.000 0.433 139 E N 0.005 120.191 120.200 -0.025 0.000 2.072 139 E HA -0.205 4.145 4.350 0.000 0.000 0.191 139 E C 1.687 178.290 176.600 0.005 0.000 0.985 139 E CA 1.135 57.544 56.400 0.016 0.000 0.801 139 E CB -0.007 29.701 29.700 0.014 0.000 0.750 139 E HN 0.417 nan 8.360 nan 0.000 0.452 140 D N 0.379 120.770 120.400 -0.015 0.000 2.218 140 D HA -0.114 4.526 4.640 0.000 0.000 0.204 140 D C 1.414 177.711 176.300 -0.005 0.000 0.976 140 D CA 1.042 55.034 54.000 -0.012 0.000 0.853 140 D CB -0.078 40.707 40.800 -0.024 0.000 0.939 140 D HN 0.153 nan 8.370 nan 0.000 0.481 141 A N -0.553 122.263 122.820 -0.006 0.000 2.251 141 A HA 0.451 4.771 4.320 0.000 0.000 0.209 141 A C 1.689 179.282 177.584 0.014 0.000 1.187 141 A CA 0.822 52.859 52.037 0.000 0.000 0.823 141 A CB -0.229 18.766 19.000 -0.008 0.000 0.846 141 A HN 0.210 nan 8.150 nan 0.000 0.486 142 G N -1.198 107.615 108.800 0.022 0.000 2.143 142 G HA2 -0.201 3.759 3.960 0.000 0.000 0.248 142 G HA3 -0.201 3.759 3.960 0.000 0.000 0.248 142 G C 0.109 175.041 174.900 0.053 0.000 0.991 142 G CA 0.176 45.296 45.100 0.033 0.000 0.689 142 G HN 0.807 nan 8.290 nan 0.000 0.522 143 V N 1.045 121.001 119.914 0.070 0.000 2.408 143 V HA 0.569 4.689 4.120 0.000 0.000 0.267 143 V C 0.866 177.095 176.094 0.225 0.000 1.047 143 V CA -0.069 62.303 62.300 0.120 0.000 0.937 143 V CB 0.784 32.661 31.823 0.090 0.000 0.999 143 V HN 0.493 nan 8.190 nan 0.000 0.472 144 R N 4.652 125.259 120.500 0.178 0.000 2.892 144 R HA 0.463 4.803 4.340 0.000 0.000 0.265 144 R C -2.011 174.219 176.300 -0.117 0.000 1.025 144 R CA -1.928 54.194 56.100 0.036 0.000 0.982 144 R CB 0.727 31.002 30.300 -0.041 0.000 1.185 144 R HN 0.243 nan 8.270 nan 0.000 0.484 145 P HA -0.298 nan 4.420 nan 0.000 0.216 145 P C 0.962 178.172 177.300 -0.150 0.000 1.154 145 P CA 1.530 64.320 63.100 -0.516 0.000 0.865 145 P CB 0.124 31.493 31.700 -0.551 0.000 0.789 146 Q N -0.836 118.895 119.800 -0.115 0.000 2.291 146 Q HA -0.161 4.179 4.340 0.000 0.000 0.205 146 Q C 0.978 176.976 176.000 -0.003 0.000 0.970 146 Q CA 1.337 57.111 55.803 -0.049 0.000 0.876 146 Q CB -0.817 27.892 28.738 -0.048 0.000 0.935 146 Q HN 0.215 nan 8.270 nan 0.000 0.455 147 D N 0.932 121.346 120.400 0.024 0.000 2.312 147 D HA 0.124 4.764 4.640 0.000 0.000 0.211 147 D C 0.926 177.270 176.300 0.073 0.000 0.964 147 D CA 1.350 55.383 54.000 0.054 0.000 0.877 147 D CB 0.536 41.382 40.800 0.077 0.000 0.924 147 D HN 0.498 nan 8.370 nan 0.000 0.515 148 G N 0.009 108.863 108.800 0.089 0.000 2.315 148 G HA2 -0.093 3.867 3.960 0.000 0.000 0.296 148 G HA3 -0.093 3.867 3.960 0.000 0.000 0.296 148 G C -1.294 173.705 174.900 0.165 0.000 1.289 148 G CA -0.974 44.190 45.100 0.106 0.000 0.996 148 G HN 0.039 nan 8.290 nan 0.000 0.487 149 E N -0.179 120.141 120.200 0.201 0.000 2.354 149 E HA 0.413 4.763 4.350 0.000 0.000 0.269 149 E C -0.121 176.643 176.600 0.274 0.000 1.036 149 E CA -0.349 56.209 56.400 0.263 0.000 0.876 149 E CB 1.099 31.017 29.700 0.364 0.000 1.009 149 E HN 0.301 nan 8.360 nan 0.000 0.416 150 I N 2.771 123.424 120.570 0.138 0.000 2.354 150 I HA 0.195 4.365 4.170 0.000 0.000 0.292 150 I C 0.025 176.024 176.117 -0.195 0.000 0.989 150 I CA -0.644 60.638 61.300 -0.031 0.000 1.188 150 I CB 1.111 39.028 38.000 -0.139 0.000 1.342 150 I HN 0.244 nan 8.210 nan 0.000 0.457 151 V N 7.950 127.594 119.914 -0.450 0.000 2.472 151 V HA 0.545 4.665 4.120 0.000 0.000 0.290 151 V C -0.417 175.380 176.094 -0.496 0.000 1.037 151 V CA -0.335 61.526 62.300 -0.732 0.000 0.908 151 V CB 2.018 32.879 31.823 -1.603 0.000 0.985 151 V HN 0.459 nan 8.190 nan 0.000 0.454 152 V N 6.187 125.855 119.914 -0.410 0.000 2.444 152 V HA 0.507 4.627 4.120 0.000 0.000 0.294 152 V C 0.253 176.153 176.094 -0.324 0.000 1.022 152 V CA -0.262 61.850 62.300 -0.314 0.000 0.850 152 V CB 1.993 33.675 31.823 -0.235 0.000 0.992 152 V HN 1.044 nan 8.190 nan 0.000 0.426 153 T N 0.569 114.940 114.554 -0.305 0.000 2.934 153 T HA 0.611 4.961 4.350 0.000 0.000 0.283 153 T C 0.961 175.536 174.700 -0.210 0.000 1.005 153 T CA 0.140 62.060 62.100 -0.301 0.000 1.041 153 T CB 1.535 70.217 68.868 -0.310 0.000 1.042 153 T HN 1.879 nan 8.240 nan 0.000 0.505 154 G N 0.344 109.033 108.800 -0.184 0.000 2.356 154 G HA2 -0.072 3.888 3.960 0.000 0.000 0.296 154 G HA3 -0.072 3.888 3.960 0.000 0.000 0.296 154 G C 0.937 175.784 174.900 -0.089 0.000 1.022 154 G CA 0.222 45.249 45.100 -0.122 0.000 0.961 154 G HN 1.460 nan 8.290 nan 0.000 0.510 155 A N 0.031 122.791 122.820 -0.100 0.000 2.015 155 A HA 0.204 4.524 4.320 0.000 0.000 0.219 155 A C 2.612 180.205 177.584 0.016 0.000 1.163 155 A CA 2.235 54.226 52.037 -0.077 0.000 0.646 155 A CB -0.429 18.499 19.000 -0.119 0.000 0.806 155 A HN 1.719 nan 8.150 nan 0.000 0.448 156 S N -0.455 115.276 115.700 0.053 0.000 2.522 156 S HA 0.252 4.722 4.470 0.000 0.000 0.227 156 S C 1.265 175.949 174.600 0.141 0.000 0.986 156 S CA 0.421 58.720 58.200 0.165 0.000 0.929 156 S CB -0.684 62.580 63.200 0.107 0.000 0.769 156 S HN 0.646 nan 8.310 nan 0.000 0.529 157 G N 0.585 109.431 108.800 0.077 0.000 2.516 157 G HA2 0.466 4.427 3.960 0.000 0.000 0.276 157 G HA3 0.466 4.427 3.960 0.000 0.000 0.276 157 G C 0.978 175.940 174.900 0.103 0.000 1.390 157 G CA -0.312 44.832 45.100 0.074 0.000 1.050 157 G HN 0.341 nan 8.290 nan 0.000 0.519 158 G N -1.484 107.375 108.800 0.099 0.000 2.404 158 G HA2 -0.088 3.872 3.960 0.000 0.000 0.214 158 G HA3 -0.088 3.872 3.960 0.000 0.000 0.214 158 G C 1.704 176.666 174.900 0.103 0.000 1.189 158 G CA 1.340 46.514 45.100 0.123 0.000 0.789 158 G HN 0.434 nan 8.290 nan 0.000 0.533 159 V N 1.684 121.622 119.914 0.040 0.000 2.295 159 V HA -0.055 4.065 4.120 0.000 0.000 0.246 159 V C 3.167 179.238 176.094 -0.039 0.000 1.049 159 V CA 2.042 64.331 62.300 -0.019 0.000 1.024 159 V CB -1.156 30.632 31.823 -0.057 0.000 0.648 159 V HN 0.433 nan 8.190 nan 0.000 0.447 160 G N -0.492 108.290 108.800 -0.031 0.000 2.446 160 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 160 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 160 G C 1.858 176.746 174.900 -0.019 0.000 1.168 160 G CA 1.274 46.342 45.100 -0.052 0.000 0.771 160 G HN 0.505 nan 8.290 nan 0.000 0.551 161 S N 0.306 116.052 115.700 0.077 0.000 2.356 161 S HA -0.131 4.339 4.470 0.000 0.000 0.223 161 S C 2.579 177.257 174.600 0.131 0.000 1.032 161 S CA 1.821 60.114 58.200 0.155 0.000 1.005 161 S CB -0.561 62.838 63.200 0.332 0.000 0.867 161 S HN 0.480 nan 8.310 nan 0.000 0.449 162 T N 2.382 116.980 114.554 0.073 0.000 2.746 162 T HA -0.051 4.299 4.350 0.000 0.000 0.267 162 T C 2.116 176.640 174.700 -0.294 0.000 1.039 162 T CA 1.226 63.141 62.100 -0.308 0.000 1.142 162 T CB -0.509 68.208 68.868 -0.252 0.000 0.866 162 T HN 0.461 nan 8.240 nan 0.000 0.444 163 A N 1.019 123.728 122.820 -0.185 0.000 1.902 163 A HA -0.034 4.286 4.320 0.000 0.000 0.217 163 A C 2.604 180.083 177.584 -0.174 0.000 1.181 163 A CA 1.302 53.223 52.037 -0.193 0.000 0.623 163 A CB -1.029 17.864 19.000 -0.179 0.000 0.818 163 A HN 0.348 nan 8.150 nan 0.000 0.443 164 V N -0.128 119.702 119.914 -0.141 0.000 2.295 164 V HA -0.261 3.859 4.120 0.000 0.000 0.246 164 V C 3.057 179.097 176.094 -0.090 0.000 1.049 164 V CA 2.042 64.273 62.300 -0.115 0.000 1.024 164 V CB -1.219 30.532 31.823 -0.121 0.000 0.648 164 V HN 0.620 nan 8.190 nan 0.000 0.447 165 A N -0.493 122.250 122.820 -0.128 0.000 1.898 165 A HA -0.122 4.198 4.320 0.000 0.000 0.216 165 A C 2.222 179.743 177.584 -0.105 0.000 1.181 165 A CA 1.659 53.624 52.037 -0.120 0.000 0.620 165 A CB -0.495 18.388 19.000 -0.195 0.000 0.819 165 A HN 0.485 nan 8.150 nan 0.000 0.442 166 L N -0.670 120.442 121.223 -0.185 0.000 1.994 166 L HA -0.189 4.151 4.340 0.000 0.000 0.208 166 L C 2.595 179.436 176.870 -0.048 0.000 1.071 166 L CA 1.278 56.030 54.840 -0.147 0.000 0.745 166 L CB -0.549 41.389 42.059 -0.203 0.000 0.892 166 L HN 0.370 nan 8.230 nan 0.000 0.431 167 L N -1.123 120.065 121.223 -0.058 0.000 2.083 167 L HA -0.268 4.072 4.340 0.000 0.000 0.209 167 L C 2.632 179.596 176.870 0.158 0.000 1.083 167 L CA 1.320 56.166 54.840 0.010 0.000 0.752 167 L CB -0.673 41.306 42.059 -0.132 0.000 0.899 167 L HN 0.352 nan 8.230 nan 0.000 0.433 168 H N 0.159 119.235 119.070 0.011 0.000 2.357 168 H HA -0.163 4.393 4.556 0.000 0.000 0.301 168 H C 2.347 177.685 175.328 0.017 0.000 1.082 168 H CA 1.521 57.579 56.048 0.017 0.000 1.342 168 H CB 0.159 29.909 29.762 -0.021 0.000 1.389 168 H HN -0.017 nan 8.280 nan 0.000 0.511 169 K N 0.708 121.145 120.400 0.062 0.000 2.097 169 K HA -0.098 4.222 4.320 0.000 0.000 0.206 169 K C 1.821 178.400 176.600 -0.036 0.000 1.049 169 K CA 1.299 57.586 56.287 -0.001 0.000 0.933 169 K CB -0.238 32.276 32.500 0.023 0.000 0.717 169 K HN 0.432 nan 8.250 nan 0.000 0.442 170 L N -0.483 120.755 121.223 0.025 0.000 2.599 170 L HA 0.043 4.383 4.340 0.000 0.000 0.230 170 L C 1.229 178.057 176.870 -0.069 0.000 1.141 170 L CA 0.632 55.497 54.840 0.043 0.000 0.877 170 L CB 0.115 42.289 42.059 0.192 0.000 1.009 170 L HN 0.528 nan 8.230 nan 0.000 0.447 171 G N -1.874 106.863 108.800 -0.104 0.000 2.179 171 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 171 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 171 G C 0.011 174.789 174.900 -0.203 0.000 0.990 171 G CA -0.595 44.381 45.100 -0.206 0.000 0.646 171 G HN 0.185 nan 8.290 nan 0.000 0.517 172 Y N 1.073 121.326 120.300 -0.080 0.000 2.326 172 Y HA 0.488 5.038 4.550 0.000 0.000 0.333 172 Y C 1.189 177.074 175.900 -0.025 0.000 1.240 172 Y CA 0.000 58.075 58.100 -0.042 0.000 1.365 172 Y CB 0.622 39.062 38.460 -0.034 0.000 1.289 172 Y HN 0.112 nan 8.280 nan 0.000 0.548 173 Q N 2.014 121.911 119.800 0.162 0.000 2.314 173 Q HA 0.326 4.666 4.340 0.000 0.000 0.257 173 Q C -1.245 174.834 176.000 0.132 0.000 0.975 173 Q CA -0.373 55.505 55.803 0.125 0.000 0.933 173 Q CB 0.859 29.658 28.738 0.101 0.000 1.195 173 Q HN 0.454 nan 8.270 nan 0.000 0.426 174 V N 4.074 124.048 119.914 0.100 0.000 2.435 174 V HA 0.364 4.484 4.120 0.000 0.000 0.290 174 V C -0.130 175.969 176.094 0.008 0.000 1.030 174 V CA -0.651 61.669 62.300 0.032 0.000 0.881 174 V CB 1.825 33.654 31.823 0.010 0.000 0.983 174 V HN 0.443 nan 8.190 nan 0.000 0.445 175 V N 4.088 123.974 119.914 -0.046 0.000 2.409 175 V HA 0.738 4.858 4.120 0.000 0.000 0.291 175 V C 0.367 176.351 176.094 -0.182 0.000 1.020 175 V CA -0.542 61.722 62.300 -0.060 0.000 0.848 175 V CB 1.638 33.484 31.823 0.037 0.000 0.990 175 V HN 0.990 nan 8.190 nan 0.000 0.430 176 A N 4.915 127.641 122.820 -0.157 0.000 2.301 176 A HA 0.815 5.135 4.320 0.000 0.000 0.312 176 A C -0.543 176.903 177.584 -0.229 0.000 1.182 176 A CA -0.467 51.449 52.037 -0.202 0.000 0.826 176 A CB 1.181 20.079 19.000 -0.170 0.000 1.134 176 A HN 0.672 nan 8.150 nan 0.000 0.501 177 V N 1.991 121.726 119.914 -0.298 0.000 2.384 177 V HA 0.649 4.769 4.120 0.000 0.000 0.287 177 V C 0.294 176.247 176.094 -0.235 0.000 1.020 177 V CA -0.222 61.875 62.300 -0.338 0.000 0.850 177 V CB 1.236 32.666 31.823 -0.654 0.000 0.987 177 V HN 0.924 nan 8.190 nan 0.000 0.436 178 S N 2.824 118.432 115.700 -0.153 0.000 2.541 178 S HA 0.651 5.121 4.470 0.000 0.000 0.280 178 S C 0.789 175.388 174.600 -0.001 0.000 1.112 178 S CA 0.134 58.291 58.200 -0.073 0.000 0.925 178 S CB 1.929 65.099 63.200 -0.050 0.000 1.067 178 S HN 0.952 nan 8.310 nan 0.000 0.479 179 G N 2.622 111.430 108.800 0.012 0.000 3.141 179 G HA2 0.260 4.220 3.960 0.000 0.000 0.218 179 G HA3 0.260 4.220 3.960 0.000 0.000 0.218 179 G C 0.136 175.073 174.900 0.063 0.000 1.170 179 G CA -0.214 44.911 45.100 0.041 0.000 0.769 179 G HN 0.591 nan 8.290 nan 0.000 0.546 180 R N -0.112 120.441 120.500 0.088 0.000 2.575 180 R HA 0.303 4.643 4.340 0.000 0.000 0.293 180 R C 0.107 176.497 176.300 0.150 0.000 0.983 180 R CA -0.774 55.377 56.100 0.086 0.000 0.887 180 R CB 1.689 32.022 30.300 0.055 0.000 1.184 180 R HN -0.087 nan 8.270 nan 0.000 0.445 181 E N 0.908 121.134 120.200 0.044 0.000 2.204 181 E HA -0.138 4.212 4.350 0.000 0.000 0.194 181 E C 1.514 178.087 176.600 -0.045 0.000 0.989 181 E CA 1.784 58.099 56.400 -0.142 0.000 0.824 181 E CB 0.121 29.702 29.700 -0.199 0.000 0.756 181 E HN 0.647 nan 8.360 nan 0.000 0.477 182 S N 0.485 116.201 115.700 0.028 0.000 2.474 182 S HA -0.107 4.363 4.470 0.000 0.000 0.235 182 S C 2.016 176.677 174.600 0.103 0.000 0.997 182 S CA 1.492 59.715 58.200 0.039 0.000 0.949 182 S CB -0.646 62.560 63.200 0.010 0.000 0.766 182 S HN 0.299 nan 8.310 nan 0.000 0.517 183 T N -1.577 113.083 114.554 0.177 0.000 3.113 183 T HA 0.133 4.483 4.350 0.000 0.000 0.256 183 T C 1.434 176.291 174.700 0.261 0.000 1.131 183 T CA 0.319 62.540 62.100 0.201 0.000 1.074 183 T CB -0.751 68.215 68.868 0.163 0.000 0.944 183 T HN 0.599 nan 8.240 nan 0.000 0.516 184 H N 1.171 120.285 119.070 0.074 0.000 2.321 184 H HA -0.018 4.538 4.556 0.000 0.000 0.300 184 H C 2.267 177.626 175.328 0.053 0.000 1.087 184 H CA 1.500 57.581 56.048 0.054 0.000 1.319 184 H CB 0.215 29.999 29.762 0.037 0.000 1.379 184 H HN 0.367 nan 8.280 nan 0.000 0.501 185 E N 0.643 120.957 120.200 0.190 0.000 2.107 185 E HA -0.152 4.198 4.350 0.000 0.000 0.191 185 E C 2.064 178.725 176.600 0.102 0.000 0.982 185 E CA 0.521 56.990 56.400 0.115 0.000 0.809 185 E CB -0.537 29.222 29.700 0.097 0.000 0.756 185 E HN 0.531 nan 8.360 nan 0.000 0.459 186 Y N 1.501 121.813 120.300 0.020 0.000 2.165 186 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 186 Y C 2.128 178.017 175.900 -0.017 0.000 1.155 186 Y CA 1.458 59.557 58.100 -0.001 0.000 1.164 186 Y CB -0.383 38.078 38.460 0.002 0.000 0.978 186 Y HN -0.060 nan 8.280 nan 0.000 0.513 187 L N -0.076 121.085 121.223 -0.104 0.000 2.093 187 L HA -0.188 4.152 4.340 0.000 0.000 0.208 187 L C 2.409 179.159 176.870 -0.200 0.000 1.085 187 L CA 1.556 56.267 54.840 -0.214 0.000 0.755 187 L CB -0.428 41.569 42.059 -0.104 0.000 0.904 187 L HN 0.110 nan 8.230 nan 0.000 0.435 188 K N -0.211 120.118 120.400 -0.119 0.000 2.097 188 K HA -0.124 4.196 4.320 0.000 0.000 0.205 188 K C 2.289 178.800 176.600 -0.148 0.000 1.050 188 K CA 1.546 57.771 56.287 -0.103 0.000 0.938 188 K CB -0.112 32.366 32.500 -0.037 0.000 0.718 188 K HN 0.333 nan 8.250 nan 0.000 0.442 189 S N 0.701 116.308 115.700 -0.155 0.000 2.453 189 S HA -0.034 4.436 4.470 0.000 0.000 0.231 189 S C 1.839 176.300 174.600 -0.231 0.000 1.005 189 S CA 0.640 58.746 58.200 -0.157 0.000 0.949 189 S CB -0.279 62.861 63.200 -0.099 0.000 0.774 189 S HN 0.183 nan 8.310 nan 0.000 0.510 190 L N 0.617 121.651 121.223 -0.314 0.000 2.313 190 L HA 0.274 4.614 4.340 0.000 0.000 0.214 190 L C 1.961 178.627 176.870 -0.340 0.000 1.119 190 L CA 0.749 55.411 54.840 -0.295 0.000 0.809 190 L CB -0.326 41.531 42.059 -0.337 0.000 0.933 190 L HN 0.659 nan 8.230 nan 0.000 0.449 191 G N -0.931 107.630 108.800 -0.397 0.000 2.234 191 G HA2 -0.094 3.866 3.960 0.000 0.000 0.153 191 G HA3 -0.094 3.866 3.960 0.000 0.000 0.153 191 G C 0.213 175.003 174.900 -0.183 0.000 1.013 191 G CA -0.249 44.490 45.100 -0.602 0.000 0.712 191 G HN 0.330 nan 8.290 nan 0.000 0.491 192 A N 0.661 123.397 122.820 -0.141 0.000 2.450 192 A HA 0.738 5.058 4.320 0.000 0.000 0.255 192 A C 1.491 179.058 177.584 -0.027 0.000 1.096 192 A CA 1.079 53.074 52.037 -0.070 0.000 0.778 192 A CB 0.625 19.563 19.000 -0.105 0.000 1.031 192 A HN 0.733 nan 8.150 nan 0.000 0.494 193 S N 1.484 117.196 115.700 0.020 0.000 2.371 193 S HA -0.010 4.460 4.470 0.000 0.000 0.224 193 S C 0.977 175.595 174.600 0.030 0.000 1.029 193 S CA 1.408 59.632 58.200 0.040 0.000 0.978 193 S CB -0.143 63.097 63.200 0.067 0.000 0.833 193 S HN 0.882 nan 8.310 nan 0.000 0.466 194 R N -0.583 119.930 120.500 0.022 0.000 2.734 194 R HA 0.680 5.020 4.340 0.000 0.000 0.271 194 R C -2.063 174.221 176.300 -0.026 0.000 1.021 194 R CA -0.794 55.318 56.100 0.019 0.000 0.893 194 R CB 1.235 31.572 30.300 0.061 0.000 1.244 194 R HN -0.050 nan 8.270 nan 0.000 0.464 195 V N 2.210 122.089 119.914 -0.059 0.000 2.487 195 V HA 0.459 4.579 4.120 0.000 0.000 0.298 195 V C -0.277 175.781 176.094 -0.060 0.000 1.028 195 V CA -0.808 61.391 62.300 -0.169 0.000 0.860 195 V CB 1.708 33.236 31.823 -0.491 0.000 0.991 195 V HN 0.506 nan 8.190 nan 0.000 0.427 196 L N 6.722 127.938 121.223 -0.011 0.000 2.325 196 L HA 0.589 4.929 4.340 0.000 0.000 0.278 196 L C -2.294 174.638 176.870 0.104 0.000 1.023 196 L CA -1.915 53.000 54.840 0.125 0.000 0.811 196 L CB 2.614 44.847 42.059 0.291 0.000 1.249 196 L HN 0.408 nan 8.230 nan 0.000 0.431 197 P HA 0.079 nan 4.420 nan 0.000 0.275 197 P C -0.119 177.297 177.300 0.193 0.000 1.228 197 P CA -0.422 62.778 63.100 0.166 0.000 0.786 197 P CB 1.017 32.819 31.700 0.169 0.000 0.927 198 R N 2.306 122.871 120.500 0.108 0.000 2.148 198 R HA -0.131 4.209 4.340 0.000 0.000 0.227 198 R C 1.158 177.586 176.300 0.213 0.000 1.103 198 R CA 1.702 57.859 56.100 0.095 0.000 0.983 198 R CB -0.448 29.859 30.300 0.012 0.000 0.874 198 R HN 0.502 nan 8.270 nan 0.000 0.451 199 D N 0.041 120.541 120.400 0.167 0.000 2.310 199 D HA -0.166 4.474 4.640 0.000 0.000 0.212 199 D C 0.738 177.124 176.300 0.144 0.000 0.965 199 D CA 0.933 55.014 54.000 0.134 0.000 0.879 199 D CB -0.319 40.533 40.800 0.087 0.000 0.921 199 D HN 0.367 nan 8.370 nan 0.000 0.510 200 E N -1.208 119.120 120.200 0.213 0.000 2.512 200 E HA 0.023 4.373 4.350 0.000 0.000 0.195 200 E C -0.263 176.266 176.600 -0.119 0.000 1.083 200 E CA 0.016 56.461 56.400 0.076 0.000 0.873 200 E CB -0.076 29.668 29.700 0.073 0.000 0.897 200 E HN 0.312 nan 8.360 nan 0.000 0.514 201 F N -0.878 119.095 119.950 0.038 0.000 2.623 201 F HA 0.357 4.884 4.527 0.000 0.000 0.361 201 F C 0.701 176.513 175.800 0.019 0.000 1.469 201 F CA -0.370 57.652 58.000 0.035 0.000 1.126 201 F CB 0.913 39.931 39.000 0.030 0.000 1.221 201 F HN -0.052 nan 8.300 nan 0.000 0.536 202 A N -0.405 122.477 122.820 0.103 0.000 2.074 202 A HA 0.315 4.635 4.320 0.000 0.000 0.200 202 A C 0.509 178.113 177.584 0.033 0.000 1.335 202 A CA 0.121 52.199 52.037 0.069 0.000 0.922 202 A CB 0.335 19.369 19.000 0.057 0.000 0.972 202 A HN 0.344 nan 8.150 nan 0.000 0.475 203 E N 0.063 120.268 120.200 0.009 0.000 2.317 203 E HA 0.629 4.979 4.350 0.000 0.000 0.270 203 E C -1.134 175.455 176.600 -0.019 0.000 0.885 203 E CA -0.689 55.710 56.400 -0.002 0.000 0.760 203 E CB 1.858 31.554 29.700 -0.006 0.000 1.227 203 E HN 0.210 nan 8.360 nan 0.000 0.434 204 S N 1.594 117.286 115.700 -0.013 0.000 2.536 204 S HA 0.526 4.996 4.470 0.000 0.000 0.271 204 S C -0.397 174.194 174.600 -0.016 0.000 1.134 204 S CA -1.156 57.031 58.200 -0.022 0.000 0.897 204 S CB 1.621 64.814 63.200 -0.012 0.000 1.094 204 S HN 0.536 nan 8.310 nan 0.000 0.473 205 R N 1.143 121.629 120.500 -0.023 0.000 2.707 205 R HA 0.304 4.644 4.340 0.000 0.000 0.270 205 R C -1.601 174.692 176.300 -0.012 0.000 1.083 205 R CA -1.654 54.436 56.100 -0.017 0.000 1.182 205 R CB -0.151 30.135 30.300 -0.023 0.000 1.084 205 R HN 0.440 nan 8.270 nan 0.000 0.528 206 P HA -0.123 nan 4.420 nan 0.000 0.215 206 P C -0.294 176.999 177.300 -0.012 0.000 1.153 206 P CA 1.410 64.510 63.100 0.001 0.000 0.853 206 P CB 0.261 31.966 31.700 0.008 0.000 0.788 207 L N -0.619 120.593 121.223 -0.019 0.000 2.349 207 L HA 0.322 4.662 4.340 0.000 0.000 0.278 207 L C 0.489 177.337 176.870 -0.038 0.000 0.996 207 L CA -0.819 54.003 54.840 -0.030 0.000 0.825 207 L CB 2.028 44.074 42.059 -0.023 0.000 1.243 207 L HN -0.134 nan 8.230 nan 0.000 0.412 208 E N 2.157 122.327 120.200 -0.051 0.000 2.284 208 E HA 0.299 4.649 4.350 0.000 0.000 0.255 208 E C -0.562 175.988 176.600 -0.083 0.000 1.052 208 E CA -0.901 55.458 56.400 -0.069 0.000 0.904 208 E CB 1.381 31.031 29.700 -0.084 0.000 1.217 208 E HN 0.310 nan 8.360 nan 0.000 0.438 209 K N 1.398 121.735 120.400 -0.106 0.000 2.451 209 K HA -0.037 4.283 4.320 0.000 0.000 0.280 209 K C -0.247 176.256 176.600 -0.160 0.000 1.020 209 K CA 0.241 56.455 56.287 -0.121 0.000 1.008 209 K CB 0.335 32.755 32.500 -0.133 0.000 0.917 209 K HN 0.299 nan 8.250 nan 0.000 0.478 210 Q N 2.266 121.987 119.800 -0.131 0.000 2.255 210 Q HA -0.007 4.333 4.340 0.000 0.000 0.280 210 Q C 0.773 176.627 176.000 -0.243 0.000 1.068 210 Q CA -0.112 55.604 55.803 -0.145 0.000 0.911 210 Q CB 0.630 29.326 28.738 -0.070 0.000 1.157 210 Q HN 0.580 nan 8.270 nan 0.000 0.380 211 V N -1.567 118.103 119.914 -0.405 0.000 3.294 211 V HA 0.239 4.359 4.120 0.000 0.000 0.255 211 V C -0.351 175.426 176.094 -0.528 0.000 1.528 211 V CA -0.604 61.324 62.300 -0.619 0.000 1.086 211 V CB -0.058 31.136 31.823 -1.049 0.000 0.906 211 V HN 0.602 nan 8.190 nan 0.000 0.433 212 W N 0.601 121.908 121.300 0.011 0.000 2.429 212 W HA 0.833 5.493 4.660 0.000 0.000 0.314 212 W C 1.175 177.697 176.519 0.005 0.000 1.062 212 W CA -0.277 57.075 57.345 0.011 0.000 1.211 212 W CB 2.030 31.495 29.460 0.009 0.000 1.305 212 W HN 0.046 nan 8.180 nan 0.000 0.476 213 A N 2.959 125.931 122.820 0.253 0.000 1.968 213 A HA 0.384 4.704 4.320 0.000 0.000 0.217 213 A C 1.009 178.666 177.584 0.122 0.000 1.169 213 A CA 1.475 53.605 52.037 0.155 0.000 0.638 213 A CB -0.447 18.641 19.000 0.147 0.000 0.812 213 A HN 0.728 nan 8.150 nan 0.000 0.446 214 G N -3.300 105.571 108.800 0.117 0.000 2.649 214 G HA2 0.680 4.640 3.960 0.000 0.000 0.290 214 G HA3 0.680 4.640 3.960 0.000 0.000 0.290 214 G C -1.305 173.564 174.900 -0.053 0.000 1.426 214 G CA 0.063 45.173 45.100 0.017 0.000 0.794 214 G HN 1.181 nan 8.290 nan 0.000 0.483 215 A N -0.461 122.285 122.820 -0.123 0.000 2.589 215 A HA 0.769 5.089 4.320 0.000 0.000 0.296 215 A C -1.453 176.012 177.584 -0.197 0.000 1.062 215 A CA -0.501 51.410 52.037 -0.209 0.000 0.686 215 A CB 1.221 20.090 19.000 -0.217 0.000 1.282 215 A HN 0.795 nan 8.150 nan 0.000 0.404 216 I N 1.673 122.105 120.570 -0.230 0.000 2.418 216 I HA 0.351 4.521 4.170 0.000 0.000 0.287 216 I C -1.091 174.905 176.117 -0.202 0.000 1.008 216 I CA -0.279 60.900 61.300 -0.202 0.000 1.104 216 I CB 1.956 39.830 38.000 -0.209 0.000 1.264 216 I HN 0.771 nan 8.210 nan 0.000 0.438 217 D N 3.399 123.699 120.400 -0.166 0.000 2.391 217 D HA 0.351 4.991 4.640 0.000 0.000 0.245 217 D C 0.612 176.827 176.300 -0.141 0.000 1.069 217 D CA -0.393 53.512 54.000 -0.158 0.000 0.831 217 D CB 1.541 42.267 40.800 -0.124 0.000 1.204 217 D HN 0.600 nan 8.370 nan 0.000 0.503 218 T N -0.066 114.397 114.554 -0.152 0.000 3.040 218 T HA 0.135 4.485 4.350 0.000 0.000 0.266 218 T C 1.165 175.763 174.700 -0.170 0.000 1.005 218 T CA 0.011 62.019 62.100 -0.154 0.000 0.906 218 T CB 0.177 68.954 68.868 -0.152 0.000 1.082 218 T HN 0.205 nan 8.240 nan 0.000 0.531 219 V N 1.051 120.877 119.914 -0.146 0.000 2.672 219 V HA 0.484 4.604 4.120 0.000 0.000 0.242 219 V C 2.036 178.074 176.094 -0.093 0.000 1.059 219 V CA 0.963 63.185 62.300 -0.131 0.000 1.081 219 V CB -0.763 30.990 31.823 -0.117 0.000 0.752 219 V HN 0.895 nan 8.190 nan 0.000 0.472 220 G N 0.314 109.070 108.800 -0.072 0.000 2.539 220 G HA2 -0.292 3.668 3.960 0.000 0.000 0.256 220 G HA3 -0.292 3.668 3.960 0.000 0.000 0.256 220 G C 0.103 174.984 174.900 -0.032 0.000 1.233 220 G CA 1.039 46.114 45.100 -0.042 0.000 0.936 220 G HN 0.835 nan 8.290 nan 0.000 0.571 221 D N -1.749 118.629 120.400 -0.037 0.000 3.393 221 D HA -0.216 4.424 4.640 0.000 0.000 0.178 221 D C 1.596 177.887 176.300 -0.014 0.000 1.201 221 D CA 2.646 56.620 54.000 -0.043 0.000 1.086 221 D CB -1.012 39.765 40.800 -0.038 0.000 0.568 221 D HN 0.784 nan 8.370 nan 0.000 0.637 222 K N -0.759 119.642 120.400 0.002 0.000 2.305 222 K HA 0.123 4.444 4.320 0.000 0.000 0.199 222 K C 2.057 178.699 176.600 0.071 0.000 1.047 222 K CA 0.865 57.170 56.287 0.029 0.000 0.976 222 K CB 0.156 32.673 32.500 0.028 0.000 0.765 222 K HN 0.209 nan 8.250 nan 0.000 0.474 223 V N 1.821 121.775 119.914 0.067 0.000 2.295 223 V HA -0.237 3.883 4.120 0.000 0.000 0.246 223 V C 2.164 178.315 176.094 0.095 0.000 1.049 223 V CA 1.442 63.805 62.300 0.105 0.000 1.024 223 V CB -0.358 31.464 31.823 -0.002 0.000 0.648 223 V HN 0.241 nan 8.190 nan 0.000 0.447 224 L N 0.972 122.214 121.223 0.031 0.000 2.083 224 L HA -0.063 4.277 4.340 0.000 0.000 0.209 224 L C 2.412 179.316 176.870 0.057 0.000 1.083 224 L CA 2.311 57.166 54.840 0.025 0.000 0.752 224 L CB -1.018 41.043 42.059 0.002 0.000 0.899 224 L HN 0.221 nan 8.230 nan 0.000 0.433 225 A N -0.467 122.388 122.820 0.059 0.000 1.902 225 A HA -0.269 4.051 4.320 0.000 0.000 0.217 225 A C 2.410 180.035 177.584 0.068 0.000 1.181 225 A CA 2.000 54.073 52.037 0.059 0.000 0.623 225 A CB -0.566 18.460 19.000 0.044 0.000 0.818 225 A HN 0.499 nan 8.150 nan 0.000 0.443 226 K N -0.496 119.965 120.400 0.102 0.000 2.062 226 K HA -0.005 4.315 4.320 0.000 0.000 0.205 226 K C 1.673 178.379 176.600 0.176 0.000 1.051 226 K CA 1.372 57.726 56.287 0.111 0.000 0.941 226 K CB -0.360 32.213 32.500 0.122 0.000 0.719 226 K HN 0.127 nan 8.250 nan 0.000 0.440 227 V N 1.429 121.490 119.914 0.245 0.000 2.332 227 V HA -0.260 3.860 4.120 0.000 0.000 0.248 227 V C 2.264 178.466 176.094 0.180 0.000 1.055 227 V CA 1.802 64.266 62.300 0.273 0.000 1.038 227 V CB -0.387 31.501 31.823 0.108 0.000 0.651 227 V HN 0.334 nan 8.190 nan 0.000 0.450 228 L N -0.085 121.180 121.223 0.069 0.000 2.046 228 L HA -0.164 4.176 4.340 0.000 0.000 0.208 228 L C 2.607 179.440 176.870 -0.062 0.000 1.077 228 L CA 1.595 56.412 54.840 -0.038 0.000 0.747 228 L CB -0.664 41.353 42.059 -0.070 0.000 0.896 228 L HN 0.370 nan 8.230 nan 0.000 0.432 229 A N -1.032 121.782 122.820 -0.011 0.000 2.067 229 A HA -0.182 4.138 4.320 0.000 0.000 0.219 229 A C 2.044 179.615 177.584 -0.021 0.000 1.158 229 A CA 1.145 53.166 52.037 -0.027 0.000 0.661 229 A CB -0.252 18.739 19.000 -0.014 0.000 0.801 229 A HN 0.512 nan 8.150 nan 0.000 0.452 230 Q N -0.813 119.012 119.800 0.043 0.000 2.319 230 Q HA 0.191 4.531 4.340 0.000 0.000 0.202 230 Q C -0.304 175.697 176.000 0.001 0.000 0.896 230 Q CA -0.353 55.448 55.803 -0.003 0.000 0.942 230 Q CB 0.182 28.961 28.738 0.069 0.000 1.083 230 Q HN 0.478 nan 8.270 nan 0.000 0.510 231 M N 1.458 121.093 119.600 0.059 0.000 2.228 231 M HA 0.105 4.585 4.480 0.000 0.000 0.351 231 M C 0.053 176.353 176.300 -0.000 0.000 1.233 231 M CA -0.175 55.164 55.300 0.065 0.000 1.129 231 M CB 0.036 32.639 32.600 0.005 0.000 1.604 231 M HN 0.002 nan 8.290 nan 0.000 0.457 232 N N 1.340 120.055 118.700 0.026 0.000 2.344 232 N HA -0.047 4.693 4.740 0.000 0.000 0.236 232 N C -0.646 174.894 175.510 0.051 0.000 1.279 232 N CA 0.011 53.084 53.050 0.038 0.000 0.882 232 N CB 0.055 38.577 38.487 0.059 0.000 1.110 232 N HN 0.466 nan 8.380 nan 0.000 0.436 233 Y N 0.586 120.870 120.300 -0.026 0.000 2.810 233 Y HA 0.104 4.654 4.550 0.000 0.000 0.332 233 Y C 1.633 177.528 175.900 -0.009 0.000 1.243 233 Y CA 1.570 59.657 58.100 -0.021 0.000 1.537 233 Y CB -0.166 38.283 38.460 -0.018 0.000 1.265 233 Y HN 0.798 nan 8.280 nan 0.000 0.572 234 G N 3.276 111.867 108.800 -0.349 0.000 2.162 234 G HA2 -0.261 3.700 3.960 0.000 0.000 0.260 234 G HA3 -0.261 3.700 3.960 0.000 0.000 0.260 234 G C 0.545 175.408 174.900 -0.061 0.000 0.976 234 G CA 0.157 45.160 45.100 -0.163 0.000 0.655 234 G HN 1.238 nan 8.290 nan 0.000 0.533 235 G N -1.376 107.392 108.800 -0.054 0.000 2.634 235 G HA2 0.477 4.437 3.960 0.000 0.000 0.255 235 G HA3 0.477 4.437 3.960 0.000 0.000 0.255 235 G C 0.218 175.098 174.900 -0.033 0.000 1.205 235 G CA 0.469 45.562 45.100 -0.012 0.000 0.884 235 G HN 1.336 nan 8.290 nan 0.000 0.549 236 C N 0.261 119.551 119.300 -0.015 0.000 2.547 236 C HA 0.695 5.155 4.460 0.000 0.000 0.313 236 C C -0.536 174.433 174.990 -0.035 0.000 1.191 236 C CA -0.521 58.482 59.018 -0.025 0.000 1.474 236 C CB 0.760 28.486 27.740 -0.024 0.000 2.081 236 C HN 0.545 nan 8.230 nan 0.000 0.476 237 V N 5.382 125.276 119.914 -0.033 0.000 2.409 237 V HA 0.669 4.789 4.120 0.000 0.000 0.291 237 V C 0.551 176.615 176.094 -0.050 0.000 1.020 237 V CA -0.262 62.008 62.300 -0.048 0.000 0.848 237 V CB 1.294 33.098 31.823 -0.031 0.000 0.990 237 V HN 1.123 nan 8.190 nan 0.000 0.430 238 A N 4.319 127.088 122.820 -0.085 0.000 2.279 238 A HA 0.813 5.133 4.320 0.000 0.000 0.306 238 A C 0.348 177.874 177.584 -0.096 0.000 1.300 238 A CA -0.141 51.840 52.037 -0.093 0.000 0.925 238 A CB 0.401 19.325 19.000 -0.126 0.000 1.152 238 A HN 1.240 nan 8.150 nan 0.000 0.544 239 A N 1.865 124.642 122.820 -0.072 0.000 2.288 239 A HA 0.533 4.853 4.320 0.000 0.000 0.320 239 A C 0.642 178.182 177.584 -0.075 0.000 1.217 239 A CA 0.014 52.010 52.037 -0.068 0.000 0.840 239 A CB 0.206 19.184 19.000 -0.035 0.000 1.179 239 A HN 1.866 nan 8.150 nan 0.000 0.504 240 C N 0.447 119.694 119.300 -0.088 0.000 3.785 240 C HA 0.659 5.119 4.460 0.000 0.000 0.312 240 C C 0.849 175.790 174.990 -0.082 0.000 1.566 240 C CA 0.230 59.195 59.018 -0.088 0.000 1.837 240 C CB -0.465 27.210 27.740 -0.109 0.000 2.826 240 C HN 1.085 nan 8.230 nan 0.000 0.667 241 G N 1.033 109.780 108.800 -0.090 0.000 2.818 241 G HA2 0.666 4.626 3.960 0.000 0.000 0.286 241 G HA3 0.666 4.626 3.960 0.000 0.000 0.286 241 G C -0.809 174.034 174.900 -0.095 0.000 1.364 241 G CA -0.232 44.799 45.100 -0.115 0.000 0.938 241 G HN 0.789 nan 8.290 nan 0.000 0.490 242 L N -3.059 118.080 121.223 -0.138 0.000 3.524 242 L HA 0.574 4.914 4.340 0.000 0.000 0.337 242 L C 1.587 178.372 176.870 -0.142 0.000 1.330 242 L CA 0.117 54.916 54.840 -0.068 0.000 0.966 242 L CB 0.061 42.153 42.059 0.054 0.000 1.395 242 L HN 0.565 nan 8.230 nan 0.000 0.616 243 A N 0.803 123.438 122.820 -0.307 0.000 1.972 243 A HA 0.200 4.520 4.320 0.000 0.000 0.219 243 A C 1.990 179.520 177.584 -0.090 0.000 1.169 243 A CA 1.760 53.569 52.037 -0.381 0.000 0.635 243 A CB -0.726 18.024 19.000 -0.416 0.000 0.810 243 A HN 0.600 nan 8.150 nan 0.000 0.446 244 G N -1.874 106.889 108.800 -0.063 0.000 3.088 244 G HA2 0.471 4.431 3.960 0.000 0.000 0.217 244 G HA3 0.471 4.431 3.960 0.000 0.000 0.217 244 G C 0.559 175.463 174.900 0.007 0.000 1.159 244 G CA 0.649 45.741 45.100 -0.013 0.000 0.760 244 G HN 1.534 nan 8.290 nan 0.000 0.550 245 G N -0.789 108.024 108.800 0.022 0.000 2.326 245 G HA2 0.231 4.191 3.960 0.000 0.000 0.478 245 G HA3 0.231 4.191 3.960 0.000 0.000 0.478 245 G C 0.082 175.002 174.900 0.034 0.000 1.551 245 G CA -0.183 44.937 45.100 0.033 0.000 0.946 245 G HN 0.603 nan 8.290 nan 0.000 0.671 246 F N 0.592 120.548 119.950 0.009 0.000 2.615 246 F HA 0.310 4.837 4.527 0.000 0.000 0.297 246 F C 1.527 177.329 175.800 0.003 0.000 1.124 246 F CA 0.702 58.704 58.000 0.004 0.000 1.451 246 F CB -0.448 38.561 39.000 0.014 0.000 1.103 246 F HN 0.652 nan 8.300 nan 0.000 0.569 247 T N 0.514 114.641 114.554 -0.712 0.000 2.828 247 T HA 0.395 4.745 4.350 0.000 0.000 0.290 247 T C -0.608 173.975 174.700 -0.194 0.000 1.019 247 T CA -0.616 61.181 62.100 -0.507 0.000 1.031 247 T CB 1.827 70.385 68.868 -0.517 0.000 1.001 247 T HN 0.282 nan 8.240 nan 0.000 0.531 248 L N 2.607 123.760 121.223 -0.117 0.000 2.490 248 L HA 0.449 4.789 4.340 0.000 0.000 0.256 248 L C -2.613 174.240 176.870 -0.029 0.000 1.089 248 L CA -2.031 52.781 54.840 -0.045 0.000 0.916 248 L CB 1.214 43.269 42.059 -0.006 0.000 1.188 248 L HN 0.561 nan 8.230 nan 0.000 0.476 249 P HA 0.320 nan 4.420 nan 0.000 0.241 249 P C -0.356 176.953 177.300 0.014 0.000 1.780 249 P CA 0.070 63.160 63.100 -0.015 0.000 1.111 249 P CB 0.837 32.520 31.700 -0.028 0.000 1.852 250 T N 0.750 115.326 114.554 0.036 0.000 2.718 250 T HA 0.739 5.089 4.350 0.000 0.000 0.267 250 T C -0.336 174.410 174.700 0.078 0.000 0.957 250 T CA -0.156 61.986 62.100 0.070 0.000 1.025 250 T CB 1.351 70.293 68.868 0.124 0.000 1.355 250 T HN 0.387 nan 8.240 nan 0.000 0.572 251 T N -1.592 113.034 114.554 0.120 0.000 2.804 251 T HA 0.481 4.832 4.350 0.000 0.000 0.290 251 T C 1.134 175.965 174.700 0.219 0.000 1.099 251 T CA 0.021 62.191 62.100 0.116 0.000 1.011 251 T CB 0.892 69.805 68.868 0.075 0.000 1.291 251 T HN 0.784 nan 8.240 nan 0.000 0.523 252 V N -0.746 119.273 119.914 0.176 0.000 3.541 252 V HA 0.119 4.239 4.120 0.000 0.000 0.267 252 V C 2.062 178.313 176.094 0.262 0.000 1.213 252 V CA 0.326 62.782 62.300 0.259 0.000 1.149 252 V CB -1.241 30.648 31.823 0.110 0.000 0.822 252 V HN 0.708 nan 8.190 nan 0.000 0.462 253 M N 1.101 120.785 119.600 0.139 0.000 2.086 253 M HA 0.035 4.515 4.480 0.000 0.000 0.261 253 M C 0.194 176.496 176.300 0.003 0.000 1.067 253 M CA 1.600 56.938 55.300 0.063 0.000 1.116 253 M CB -2.732 29.887 32.600 0.031 0.000 1.348 253 M HN 0.343 nan 8.290 nan 0.000 0.407 254 P HA -0.120 nan 4.420 nan 0.000 0.216 254 P C 1.522 178.617 177.300 -0.342 0.000 1.150 254 P CA 1.315 64.249 63.100 -0.277 0.000 0.837 254 P CB -0.283 31.133 31.700 -0.473 0.000 0.786 255 F N -0.280 119.648 119.950 -0.037 0.000 2.084 255 F HA -0.070 4.457 4.527 0.000 0.000 0.296 255 F C 2.286 178.053 175.800 -0.054 0.000 1.111 255 F CA 1.160 59.130 58.000 -0.051 0.000 1.224 255 F CB -1.410 37.569 39.000 -0.034 0.000 0.991 255 F HN -0.141 nan 8.300 nan 0.000 0.471 256 I N -2.307 118.356 120.570 0.155 0.000 3.030 256 I HA 0.002 4.172 4.170 0.000 0.000 0.270 256 I C 1.527 177.677 176.117 0.056 0.000 1.211 256 I CA 1.334 62.688 61.300 0.090 0.000 1.479 256 I CB -0.265 37.786 38.000 0.084 0.000 1.105 256 I HN 0.098 nan 8.210 nan 0.000 0.447 257 L N 0.152 121.400 121.223 0.041 0.000 2.556 257 L HA 0.297 4.637 4.340 0.000 0.000 0.226 257 L C 1.938 178.855 176.870 0.078 0.000 1.089 257 L CA 0.250 55.128 54.840 0.063 0.000 0.864 257 L CB 0.077 42.168 42.059 0.053 0.000 1.067 257 L HN 0.132 nan 8.230 nan 0.000 0.477 258 R N -0.505 119.956 120.500 -0.064 0.000 2.535 258 R HA 0.138 4.478 4.340 0.000 0.000 0.323 258 R C 0.031 175.950 176.300 -0.635 0.000 0.979 258 R CA -0.140 55.817 56.100 -0.238 0.000 1.120 258 R CB 0.405 30.628 30.300 -0.128 0.000 1.306 258 R HN 0.076 nan 8.270 nan 0.000 0.540 259 N N 0.415 118.862 118.700 -0.421 0.000 2.721 259 N HA -0.160 4.580 4.740 0.000 0.000 0.249 259 N C -0.986 174.358 175.510 -0.276 0.000 1.072 259 N CA 0.338 53.170 53.050 -0.362 0.000 0.710 259 N CB -0.526 37.620 38.487 -0.569 0.000 0.993 259 N HN -0.062 nan 8.380 nan 0.000 0.547 260 V N 0.716 120.494 119.914 -0.226 0.000 2.583 260 V HA 0.163 4.283 4.120 0.000 0.000 0.287 260 V C 1.065 177.150 176.094 -0.015 0.000 1.051 260 V CA -0.143 62.033 62.300 -0.206 0.000 1.010 260 V CB 1.383 32.957 31.823 -0.415 0.000 0.988 260 V HN 0.247 nan 8.190 nan 0.000 0.478 261 R N 4.169 124.672 120.500 0.004 0.000 2.265 261 R HA 0.493 4.833 4.340 0.000 0.000 0.319 261 R C -1.055 175.315 176.300 0.117 0.000 1.006 261 R CA -0.752 55.400 56.100 0.087 0.000 0.880 261 R CB 0.957 31.274 30.300 0.029 0.000 1.077 261 R HN 0.549 nan 8.270 nan 0.000 0.454 262 L N 4.627 125.993 121.223 0.238 0.000 2.297 262 L HA 0.292 4.632 4.340 0.000 0.000 0.277 262 L C -0.978 175.936 176.870 0.074 0.000 1.040 262 L CA -0.300 54.650 54.840 0.183 0.000 0.867 262 L CB 1.165 43.421 42.059 0.330 0.000 1.244 262 L HN 0.598 nan 8.230 nan 0.000 0.433 263 Q N 3.272 123.086 119.800 0.023 0.000 2.349 263 Q HA 0.568 4.908 4.340 0.000 0.000 0.254 263 Q C 0.170 176.152 176.000 -0.029 0.000 0.980 263 Q CA -0.084 55.712 55.803 -0.012 0.000 0.924 263 Q CB 1.245 29.964 28.738 -0.032 0.000 1.209 263 Q HN 0.775 nan 8.270 nan 0.000 0.445 264 G N 2.143 110.925 108.800 -0.030 0.000 2.483 264 G HA2 0.446 4.406 3.960 0.000 0.000 0.248 264 G HA3 0.446 4.406 3.960 0.000 0.000 0.248 264 G C -0.989 173.872 174.900 -0.064 0.000 1.248 264 G CA -0.383 44.692 45.100 -0.042 0.000 0.838 264 G HN 0.525 nan 8.290 nan 0.000 0.566 265 V N 2.549 122.415 119.914 -0.080 0.000 2.443 265 V HA 0.282 4.402 4.120 0.000 0.000 0.293 265 V C -0.701 175.330 176.094 -0.105 0.000 1.021 265 V CA -0.701 61.533 62.300 -0.110 0.000 0.848 265 V CB 1.592 33.330 31.823 -0.142 0.000 0.998 265 V HN 0.924 nan 8.190 nan 0.000 0.424 266 D N 2.705 123.042 120.400 -0.106 0.000 2.248 266 D HA 0.515 5.155 4.640 0.000 0.000 0.246 266 D C 0.926 177.159 176.300 -0.111 0.000 1.027 266 D CA 0.051 53.993 54.000 -0.097 0.000 0.853 266 D CB 2.373 43.121 40.800 -0.086 0.000 1.243 266 D HN 0.471 nan 8.370 nan 0.000 0.462 267 S N 1.398 117.050 115.700 -0.080 0.000 2.505 267 S HA 0.027 4.497 4.470 0.000 0.000 0.216 267 S C 1.564 176.097 174.600 -0.112 0.000 1.018 267 S CA 0.091 58.299 58.200 0.013 0.000 0.911 267 S CB 0.011 63.280 63.200 0.116 0.000 0.818 267 S HN 0.329 nan 8.310 nan 0.000 0.497 268 V N 2.355 122.146 119.914 -0.205 0.000 2.307 268 V HA 0.060 4.180 4.120 0.000 0.000 0.245 268 V C 2.033 177.713 176.094 -0.691 0.000 1.045 268 V CA 1.839 63.930 62.300 -0.349 0.000 1.024 268 V CB -0.702 30.992 31.823 -0.216 0.000 0.651 268 V HN 0.576 nan 8.190 nan 0.000 0.449 269 M N -0.989 118.285 119.600 -0.544 0.000 2.589 269 M HA 0.204 4.684 4.480 0.000 0.000 0.344 269 M C 0.199 176.227 176.300 -0.453 0.000 1.168 269 M CA -0.103 54.791 55.300 -0.676 0.000 0.956 269 M CB 0.389 32.882 32.600 -0.179 0.000 1.370 269 M HN 0.118 nan 8.290 nan 0.000 0.518 270 T N 3.815 118.153 114.554 -0.360 0.000 2.750 270 T HA 0.061 4.411 4.350 0.000 0.000 0.277 270 T C -2.279 172.457 174.700 0.060 0.000 0.996 270 T CA -0.338 61.710 62.100 -0.087 0.000 1.195 270 T CB -0.393 68.514 68.868 0.065 0.000 0.963 270 T HN 0.119 nan 8.240 nan 0.000 0.516 271 P HA 0.073 nan 4.420 nan 0.000 0.268 271 P C -1.687 175.789 177.300 0.293 0.000 1.208 271 P CA -1.369 61.892 63.100 0.267 0.000 0.777 271 P CB 0.030 31.832 31.700 0.170 0.000 0.875 272 P HA -0.241 nan 4.420 nan 0.000 0.216 272 P C 1.421 178.852 177.300 0.219 0.000 1.154 272 P CA 1.594 64.864 63.100 0.283 0.000 0.865 272 P CB -0.009 31.817 31.700 0.209 0.000 0.789 273 E N -0.809 119.490 120.200 0.165 0.000 2.047 273 E HA -0.232 4.118 4.350 0.000 0.000 0.191 273 E C 2.255 178.932 176.600 0.128 0.000 0.987 273 E CA 0.851 57.328 56.400 0.128 0.000 0.799 273 E CB -0.147 29.609 29.700 0.093 0.000 0.752 273 E HN -0.116 nan 8.360 nan 0.000 0.449 274 R N 0.847 121.419 120.500 0.120 0.000 2.092 274 R HA -0.075 4.265 4.340 0.000 0.000 0.231 274 R C 2.391 178.773 176.300 0.135 0.000 1.119 274 R CA 1.582 57.734 56.100 0.086 0.000 0.970 274 R CB -0.243 30.084 30.300 0.045 0.000 0.864 274 R HN 0.060 nan 8.270 nan 0.000 0.440 275 R N -0.353 120.295 120.500 0.247 0.000 2.070 275 R HA -0.078 4.262 4.340 0.000 0.000 0.233 275 R C 2.005 178.594 176.300 0.480 0.000 1.137 275 R CA 1.647 58.012 56.100 0.441 0.000 0.945 275 R CB -0.459 30.112 30.300 0.451 0.000 0.845 275 R HN 0.297 nan 8.270 nan 0.000 0.430 276 A N 0.631 123.672 122.820 0.368 0.000 1.940 276 A HA -0.246 4.074 4.320 0.000 0.000 0.219 276 A C 2.094 179.844 177.584 0.275 0.000 1.176 276 A CA 1.608 53.846 52.037 0.336 0.000 0.631 276 A CB -0.607 18.524 19.000 0.219 0.000 0.814 276 A HN 0.591 nan 8.150 nan 0.000 0.446 277 Q N -0.711 119.202 119.800 0.187 0.000 2.084 277 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 277 Q C 2.236 178.291 176.000 0.092 0.000 0.978 277 Q CA 1.466 57.338 55.803 0.115 0.000 0.844 277 Q CB -0.327 28.450 28.738 0.066 0.000 0.898 277 Q HN 0.629 nan 8.270 nan 0.000 0.426 278 A N -0.186 122.670 122.820 0.060 0.000 1.902 278 A HA -0.191 4.129 4.320 0.000 0.000 0.217 278 A C 1.625 179.199 177.584 -0.016 0.000 1.181 278 A CA 1.283 53.270 52.037 -0.085 0.000 0.623 278 A CB -1.139 17.670 19.000 -0.319 0.000 0.818 278 A HN 0.649 nan 8.150 nan 0.000 0.443 279 W N -0.194 121.217 121.300 0.185 0.000 2.388 279 W HA -0.139 4.521 4.660 0.000 0.000 0.294 279 W C 2.623 179.200 176.519 0.096 0.000 1.212 279 W CA 0.985 58.423 57.345 0.155 0.000 1.271 279 W CB -0.022 29.522 29.460 0.140 0.000 1.126 279 W HN 0.295 nan 8.180 nan 0.000 0.535 280 Q N 0.135 120.109 119.800 0.289 0.000 2.119 280 Q HA -0.115 4.225 4.340 0.000 0.000 0.201 280 Q C 2.153 178.229 176.000 0.127 0.000 0.972 280 Q CA 1.154 57.067 55.803 0.183 0.000 0.847 280 Q CB -0.521 28.297 28.738 0.134 0.000 0.903 280 Q HN 0.271 nan 8.270 nan 0.000 0.433 281 R N 0.370 120.922 120.500 0.086 0.000 2.092 281 R HA 0.008 4.348 4.340 0.000 0.000 0.231 281 R C 2.419 178.735 176.300 0.026 0.000 1.119 281 R CA 0.567 56.686 56.100 0.032 0.000 0.970 281 R CB -0.691 29.598 30.300 -0.018 0.000 0.864 281 R HN 0.279 nan 8.270 nan 0.000 0.440 282 L N 0.207 121.456 121.223 0.042 0.000 2.083 282 L HA -0.148 4.192 4.340 0.000 0.000 0.209 282 L C 2.415 179.357 176.870 0.121 0.000 1.083 282 L CA 0.872 55.738 54.840 0.042 0.000 0.752 282 L CB -0.380 41.719 42.059 0.067 0.000 0.899 282 L HN -0.080 nan 8.230 nan 0.000 0.433 283 V N -0.286 119.731 119.914 0.172 0.000 2.358 283 V HA -0.261 3.859 4.120 0.000 0.000 0.246 283 V C 2.617 178.782 176.094 0.119 0.000 1.047 283 V CA 1.828 64.230 62.300 0.170 0.000 1.035 283 V CB -0.767 31.150 31.823 0.156 0.000 0.658 283 V HN 0.484 nan 8.190 nan 0.000 0.452 284 A N -0.657 122.214 122.820 0.085 0.000 1.970 284 A HA -0.137 4.183 4.320 0.000 0.000 0.216 284 A C 1.885 179.493 177.584 0.041 0.000 1.170 284 A CA 1.669 53.742 52.037 0.059 0.000 0.645 284 A CB -0.264 18.764 19.000 0.046 0.000 0.816 284 A HN 0.543 nan 8.150 nan 0.000 0.447 285 D N -1.464 118.949 120.400 0.021 0.000 2.388 285 D HA 0.158 4.798 4.640 0.000 0.000 0.208 285 D C -0.156 176.120 176.300 -0.039 0.000 1.035 285 D CA 0.003 53.996 54.000 -0.010 0.000 0.875 285 D CB 0.146 40.926 40.800 -0.034 0.000 0.984 285 D HN 0.258 nan 8.370 nan 0.000 0.508 286 L N 3.654 124.849 121.223 -0.047 0.000 2.281 286 L HA 0.279 4.619 4.340 0.000 0.000 0.285 286 L C -2.170 174.689 176.870 -0.019 0.000 1.074 286 L CA -1.605 53.155 54.840 -0.133 0.000 0.817 286 L CB 0.657 42.583 42.059 -0.222 0.000 1.168 286 L HN -0.187 nan 8.230 nan 0.000 0.434 287 P HA 0.123 nan 4.420 nan 0.000 0.274 287 P C 0.017 177.397 177.300 0.134 0.000 1.231 287 P CA -0.327 62.816 63.100 0.071 0.000 0.790 287 P CB 0.820 32.558 31.700 0.063 0.000 0.951 288 E N 0.882 121.204 120.200 0.203 0.000 2.153 288 E HA -0.133 4.217 4.350 0.000 0.000 0.194 288 E C 1.800 178.556 176.600 0.260 0.000 0.988 288 E CA 1.753 58.346 56.400 0.323 0.000 0.811 288 E CB -0.440 29.389 29.700 0.214 0.000 0.746 288 E HN 0.589 nan 8.360 nan 0.000 0.466 289 S N 0.648 116.437 115.700 0.148 0.000 2.442 289 S HA -0.163 4.307 4.470 0.000 0.000 0.236 289 S C 1.854 176.499 174.600 0.074 0.000 1.007 289 S CA 0.640 58.899 58.200 0.098 0.000 0.965 289 S CB -0.579 62.659 63.200 0.063 0.000 0.773 289 S HN 0.292 nan 8.310 nan 0.000 0.504 290 F N 1.982 121.872 119.950 -0.100 0.000 2.186 290 F HA -0.004 4.523 4.527 0.000 0.000 0.299 290 F C 1.836 177.531 175.800 -0.175 0.000 1.090 290 F CA 0.910 58.793 58.000 -0.194 0.000 1.307 290 F CB -0.471 38.328 39.000 -0.335 0.000 1.019 290 F HN 0.117 nan 8.300 nan 0.000 0.489 291 Y N 0.346 120.661 120.300 0.024 0.000 2.333 291 Y HA -0.181 4.369 4.550 0.000 0.000 0.290 291 Y C 2.827 178.645 175.900 -0.137 0.000 1.144 291 Y CA 1.642 59.695 58.100 -0.079 0.000 1.228 291 Y CB -1.324 37.150 38.460 0.024 0.000 0.985 291 Y HN 0.233 nan 8.280 nan 0.000 0.542 292 T N -3.508 111.069 114.554 0.038 0.000 3.031 292 T HA -0.045 4.305 4.350 0.000 0.000 0.254 292 T C 1.652 176.331 174.700 -0.035 0.000 1.060 292 T CA 0.649 62.755 62.100 0.008 0.000 1.135 292 T CB -0.123 68.769 68.868 0.039 0.000 0.896 292 T HN 0.312 nan 8.240 nan 0.000 0.472 293 Q N 0.477 120.232 119.800 -0.074 0.000 2.187 293 Q HA 0.307 4.647 4.340 0.000 0.000 0.199 293 Q C 2.318 178.319 176.000 0.001 0.000 0.957 293 Q CA 1.205 56.997 55.803 -0.019 0.000 0.857 293 Q CB -0.066 28.661 28.738 -0.020 0.000 0.929 293 Q HN 0.724 nan 8.270 nan 0.000 0.453 294 A N -0.031 122.648 122.820 -0.235 0.000 2.167 294 A HA 0.455 4.775 4.320 0.000 0.000 0.208 294 A C 0.798 178.272 177.584 -0.184 0.000 1.198 294 A CA 0.146 52.045 52.037 -0.231 0.000 0.863 294 A CB 0.334 18.944 19.000 -0.651 0.000 0.904 294 A HN 0.243 nan 8.150 nan 0.000 0.484 295 A N 0.456 123.172 122.820 -0.172 0.000 2.401 295 A HA 0.566 4.886 4.320 0.000 0.000 0.259 295 A C -0.021 177.540 177.584 -0.038 0.000 1.103 295 A CA 0.020 52.006 52.037 -0.085 0.000 0.789 295 A CB 0.040 19.005 19.000 -0.059 0.000 1.035 295 A HN 0.288 nan 8.150 nan 0.000 0.491 296 K N 1.776 122.163 120.400 -0.020 0.000 2.616 296 K HA 0.200 4.520 4.320 0.000 0.000 0.241 296 K C -0.856 175.715 176.600 -0.048 0.000 0.961 296 K CA -0.117 56.165 56.287 -0.008 0.000 0.942 296 K CB 1.562 34.089 32.500 0.045 0.000 1.153 296 K HN 0.846 nan 8.250 nan 0.000 0.452 297 E N 5.558 125.748 120.200 -0.016 0.000 2.070 297 E HA 0.123 4.473 4.350 0.000 0.000 0.282 297 E C -0.291 176.275 176.600 -0.057 0.000 1.104 297 E CA -0.448 55.963 56.400 0.018 0.000 0.876 297 E CB 0.316 30.084 29.700 0.113 0.000 1.055 297 E HN 0.522 nan 8.360 nan 0.000 0.401 298 I N 1.222 121.692 120.570 -0.167 0.000 2.783 298 I HA 0.477 4.647 4.170 0.000 0.000 0.312 298 I C 0.149 176.197 176.117 -0.115 0.000 0.988 298 I CA -0.868 60.286 61.300 -0.245 0.000 1.182 298 I CB 1.713 39.352 38.000 -0.603 0.000 1.368 298 I HN 0.330 nan 8.210 nan 0.000 0.511 299 S N 3.214 118.856 115.700 -0.096 0.000 2.687 299 S HA 0.334 4.804 4.470 0.000 0.000 0.283 299 S C 0.711 175.272 174.600 -0.064 0.000 1.170 299 S CA -0.759 57.400 58.200 -0.067 0.000 1.008 299 S CB 1.699 64.870 63.200 -0.048 0.000 1.026 299 S HN 0.765 nan 8.310 nan 0.000 0.541 300 L N 1.939 123.128 121.223 -0.056 0.000 2.079 300 L HA -0.073 4.267 4.340 0.000 0.000 0.210 300 L C 2.556 179.409 176.870 -0.029 0.000 1.081 300 L CA 2.444 57.256 54.840 -0.046 0.000 0.752 300 L CB -1.020 41.008 42.059 -0.052 0.000 0.896 300 L HN 0.998 nan 8.230 nan 0.000 0.433 301 S N -2.486 113.201 115.700 -0.022 0.000 2.593 301 S HA 0.031 4.501 4.470 0.000 0.000 0.217 301 S C 1.425 176.039 174.600 0.023 0.000 0.966 301 S CA 0.018 58.215 58.200 -0.004 0.000 0.914 301 S CB -0.311 62.884 63.200 -0.008 0.000 0.776 301 S HN 0.433 nan 8.310 nan 0.000 0.523 302 E N 1.042 121.258 120.200 0.028 0.000 2.489 302 E HA 0.288 4.638 4.350 0.000 0.000 0.193 302 E C 1.906 178.592 176.600 0.143 0.000 1.057 302 E CA 0.561 57.022 56.400 0.102 0.000 0.866 302 E CB 0.127 29.884 29.700 0.096 0.000 0.916 302 E HN 0.682 nan 8.360 nan 0.000 0.500 303 A N 2.154 125.007 122.820 0.055 0.000 1.898 303 A HA -0.087 4.233 4.320 0.000 0.000 0.216 303 A C -0.315 177.330 177.584 0.102 0.000 1.181 303 A CA 0.974 53.048 52.037 0.061 0.000 0.620 303 A CB -1.297 17.712 19.000 0.014 0.000 0.819 303 A HN 0.134 nan 8.150 nan 0.000 0.442 304 P HA -0.123 nan 4.420 nan 0.000 0.216 304 P C 0.968 178.310 177.300 0.069 0.000 1.150 304 P CA 1.259 64.392 63.100 0.054 0.000 0.837 304 P CB -0.099 31.619 31.700 0.030 0.000 0.786 305 N N -1.346 117.419 118.700 0.107 0.000 2.142 305 N HA -0.077 4.663 4.740 0.000 0.000 0.186 305 N C 1.417 176.949 175.510 0.037 0.000 1.023 305 N CA 1.105 54.196 53.050 0.067 0.000 0.852 305 N CB -0.910 37.629 38.487 0.085 0.000 0.998 305 N HN 0.113 nan 8.380 nan 0.000 0.424 306 F N 1.040 120.984 119.950 -0.010 0.000 2.325 306 F HA 0.099 4.626 4.527 0.000 0.000 0.299 306 F C 2.205 177.996 175.800 -0.017 0.000 1.090 306 F CA 0.518 58.513 58.000 -0.008 0.000 1.392 306 F CB -0.418 38.583 39.000 0.001 0.000 1.053 306 F HN 0.004 nan 8.300 nan 0.000 0.521 307 A N -0.314 122.589 122.820 0.138 0.000 1.930 307 A HA -0.116 4.204 4.320 0.000 0.000 0.217 307 A C 2.214 179.791 177.584 -0.011 0.000 1.175 307 A CA 1.334 53.398 52.037 0.044 0.000 0.627 307 A CB -0.391 18.624 19.000 0.026 0.000 0.815 307 A HN 0.217 nan 8.150 nan 0.000 0.443 308 E N 0.038 120.231 120.200 -0.013 0.000 2.106 308 E HA -0.093 4.257 4.350 0.000 0.000 0.192 308 E C 2.346 178.914 176.600 -0.052 0.000 0.984 308 E CA 1.123 57.501 56.400 -0.037 0.000 0.806 308 E CB -0.502 29.176 29.700 -0.036 0.000 0.750 308 E HN 0.567 nan 8.360 nan 0.000 0.458 309 A N 1.332 124.106 122.820 -0.077 0.000 1.902 309 A HA -0.151 4.169 4.320 0.000 0.000 0.217 309 A C 2.321 179.879 177.584 -0.043 0.000 1.181 309 A CA 1.064 53.039 52.037 -0.102 0.000 0.623 309 A CB -0.658 18.206 19.000 -0.225 0.000 0.818 309 A HN 0.147 nan 8.150 nan 0.000 0.443 310 I N 0.056 120.619 120.570 -0.011 0.000 2.163 310 I HA -0.251 3.919 4.170 0.000 0.000 0.243 310 I C 2.126 178.251 176.117 0.013 0.000 1.085 310 I CA 1.040 62.355 61.300 0.025 0.000 1.347 310 I CB -0.256 37.758 38.000 0.023 0.000 1.044 310 I HN 0.246 nan 8.210 nan 0.000 0.408 311 I N 0.677 121.207 120.570 -0.067 0.000 2.286 311 I HA -0.234 3.936 4.170 0.000 0.000 0.248 311 I C 1.589 177.717 176.117 0.018 0.000 1.115 311 I CA 1.523 62.784 61.300 -0.065 0.000 1.392 311 I CB -1.341 36.597 38.000 -0.103 0.000 1.065 311 I HN 0.340 nan 8.210 nan 0.000 0.418 312 N N 1.265 119.966 118.700 0.001 0.000 2.383 312 N HA -0.063 4.677 4.740 0.000 0.000 0.192 312 N C 0.202 175.721 175.510 0.014 0.000 1.141 312 N CA 0.102 53.154 53.050 0.005 0.000 0.851 312 N CB -0.542 37.934 38.487 -0.018 0.000 0.976 312 N HN 0.436 nan 8.380 nan 0.000 0.465 313 N N 0.884 119.605 118.700 0.036 0.000 2.746 313 N HA -0.215 4.525 4.740 0.000 0.000 0.250 313 N C -0.531 174.983 175.510 0.006 0.000 1.055 313 N CA 0.201 53.274 53.050 0.038 0.000 0.699 313 N CB -0.631 37.880 38.487 0.041 0.000 0.919 313 N HN 0.363 nan 8.380 nan 0.000 0.548 314 Q N -0.106 119.685 119.800 -0.014 0.000 2.118 314 Q HA 0.227 4.568 4.340 0.000 0.000 0.219 314 Q C -0.187 175.772 176.000 -0.067 0.000 0.794 314 Q CA -0.210 55.563 55.803 -0.049 0.000 1.035 314 Q CB 0.555 29.248 28.738 -0.076 0.000 1.177 314 Q HN 0.563 nan 8.270 nan 0.000 0.478 315 I N -2.686 117.865 120.570 -0.032 0.000 2.982 315 I HA 0.533 4.704 4.170 0.000 0.000 0.312 315 I C -0.677 175.416 176.117 -0.039 0.000 1.041 315 I CA -1.004 60.283 61.300 -0.022 0.000 1.053 315 I CB 1.447 39.475 38.000 0.047 0.000 1.248 315 I HN -0.202 nan 8.210 nan 0.000 0.471 316 Q N 1.526 121.280 119.800 -0.077 0.000 2.268 316 Q HA 0.554 4.894 4.340 0.000 0.000 0.266 316 Q C -0.147 175.749 176.000 -0.173 0.000 1.006 316 Q CA 0.054 55.742 55.803 -0.193 0.000 0.824 316 Q CB 1.888 30.393 28.738 -0.389 0.000 1.306 316 Q HN 1.357 nan 8.270 nan 0.000 0.424 317 G N 2.724 111.492 108.800 -0.053 0.000 2.525 317 G HA2 -0.212 3.748 3.960 0.000 0.000 0.248 317 G HA3 -0.212 3.748 3.960 0.000 0.000 0.248 317 G C -1.014 173.920 174.900 0.058 0.000 1.238 317 G CA -0.626 44.504 45.100 0.050 0.000 0.926 317 G HN 0.491 nan 8.290 nan 0.000 0.574 318 R N 0.323 120.839 120.500 0.028 0.000 2.494 318 R HA 0.598 4.938 4.340 0.000 0.000 0.305 318 R C -0.666 175.659 176.300 0.042 0.000 0.959 318 R CA -0.431 55.703 56.100 0.057 0.000 0.864 318 R CB 1.458 31.796 30.300 0.065 0.000 1.159 318 R HN 0.561 nan 8.270 nan 0.000 0.446 319 T N 3.941 118.532 114.554 0.061 0.000 2.747 319 T HA 0.213 4.563 4.350 0.000 0.000 0.301 319 T C 0.089 174.799 174.700 0.016 0.000 0.952 319 T CA -0.435 61.674 62.100 0.015 0.000 0.983 319 T CB 0.292 69.175 68.868 0.026 0.000 0.930 319 T HN 0.205 nan 8.240 nan 0.000 0.494 320 L N 5.494 126.722 121.223 0.010 0.000 2.350 320 L HA 0.610 4.950 4.340 0.000 0.000 0.275 320 L C -0.716 176.207 176.870 0.088 0.000 1.099 320 L CA -0.194 54.690 54.840 0.072 0.000 0.808 320 L CB 0.991 43.083 42.059 0.055 0.000 1.149 320 L HN 0.364 nan 8.230 nan 0.000 0.442 321 V N 5.251 125.272 119.914 0.179 0.000 2.376 321 V HA 0.331 4.451 4.120 0.000 0.000 0.287 321 V C -0.038 176.187 176.094 0.219 0.000 1.015 321 V CA -0.868 61.508 62.300 0.127 0.000 0.834 321 V CB 1.170 33.030 31.823 0.063 0.000 1.001 321 V HN 0.724 nan 8.190 nan 0.000 0.428 322 K N 3.519 123.982 120.400 0.105 0.000 2.338 322 K HA 0.227 4.547 4.320 0.000 0.000 0.290 322 K C 1.038 177.505 176.600 -0.222 0.000 1.069 322 K CA -0.138 55.986 56.287 -0.271 0.000 0.941 322 K CB 1.309 33.612 32.500 -0.329 0.000 1.023 322 K HN 0.660 nan 8.250 nan 0.000 0.477 323 V N 1.512 121.277 119.914 -0.248 0.000 2.379 323 V HA -0.102 4.018 4.120 0.000 0.000 0.243 323 V C 0.672 176.664 176.094 -0.169 0.000 1.035 323 V CA 0.696 62.906 62.300 -0.151 0.000 1.035 323 V CB -0.753 31.014 31.823 -0.094 0.000 0.673 323 V HN 0.772 nan 8.190 nan 0.000 0.457 324 N N 0.000 118.561 118.700 -0.231 0.000 1.763 324 N HA 0.000 4.740 4.740 0.000 0.000 0.220 324 N CA 0.000 52.933 53.050 -0.194 0.000 0.885 324 N CB 0.000 38.355 38.487 -0.220 0.000 1.341 324 N HN 0.000 nan 8.380 nan 0.000 0.667