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 2xgd_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRLDKSKVIN SALELLNEVG IEGLTTRKLA QKLGVEQPTL YWHVKNKRAL DATA SEQUENCE LDALAVEILA RHHDYSLPAA GESWQSFLRN NAMSFRRALL RYRDGAKVHL DATA SEQUENCE GTRPDEKQYD TVETQLRFMT ENGFSLRDGL YAISWVSHFT LGAVLEQQEH DATA SEQUENCE TXXXXXXXXX XXXXLPPLLR EALQIMDSDD GEQAFLHGLE SLIRGIEVQL DATA SEQUENCE TALLQIV 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 0.000 174.574 174.600 -0.044 0.000 1.055 2 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 3 R N 1.666 122.141 120.500 -0.043 0.000 3.745 3 R HA -0.163 4.176 4.340 -0.001 0.000 0.146 3 R C -0.270 175.973 176.300 -0.095 0.000 0.603 3 R CA 0.540 56.607 56.100 -0.055 0.000 0.844 3 R CB -0.023 30.255 30.300 -0.036 0.000 1.082 3 R HN 0.371 nan 8.270 nan 0.000 0.279 4 L N 3.764 124.895 121.223 -0.153 0.000 3.202 4 L HA 0.175 4.514 4.340 -0.001 0.000 0.278 4 L C -0.654 176.068 176.870 -0.248 0.000 1.268 4 L CA 0.049 54.701 54.840 -0.312 0.000 1.034 4 L CB 0.176 41.832 42.059 -0.672 0.000 1.407 4 L HN 0.524 nan 8.230 nan 0.000 0.581 5 D N -0.347 119.997 120.400 -0.093 0.000 2.506 5 D HA -0.096 4.543 4.640 -0.001 0.000 0.234 5 D C 1.331 177.620 176.300 -0.018 0.000 1.143 5 D CA 0.292 54.280 54.000 -0.021 0.000 0.871 5 D CB 1.113 41.907 40.800 -0.009 0.000 1.190 5 D HN 0.039 nan 8.370 nan 0.000 0.459 6 K N 1.103 121.519 120.400 0.026 0.000 2.044 6 K HA -0.234 4.086 4.320 -0.001 0.000 0.210 6 K C 1.730 178.332 176.600 0.002 0.000 1.049 6 K CA 1.525 57.827 56.287 0.024 0.000 0.927 6 K CB -0.059 32.464 32.500 0.038 0.000 0.713 6 K HN 0.374 nan 8.250 nan 0.000 0.443 7 S N 1.005 116.706 115.700 0.002 0.000 2.374 7 S HA -0.142 4.328 4.470 -0.001 0.000 0.227 7 S C 1.740 176.333 174.600 -0.011 0.000 1.037 7 S CA 1.344 59.541 58.200 -0.005 0.000 1.024 7 S CB -0.158 63.041 63.200 -0.001 0.000 0.861 7 S HN 0.302 nan 8.310 nan 0.000 0.456 8 K N 0.866 121.256 120.400 -0.017 0.000 2.062 8 K HA 0.099 4.418 4.320 -0.001 0.000 0.205 8 K C 2.225 178.807 176.600 -0.029 0.000 1.051 8 K CA 0.651 56.925 56.287 -0.023 0.000 0.941 8 K CB -0.843 31.638 32.500 -0.031 0.000 0.719 8 K HN 0.272 nan 8.250 nan 0.000 0.440 9 V N 2.266 122.157 119.914 -0.038 0.000 2.255 9 V HA -0.264 3.856 4.120 -0.001 0.000 0.247 9 V C 2.423 178.503 176.094 -0.024 0.000 1.051 9 V CA 1.707 63.986 62.300 -0.034 0.000 1.018 9 V CB -0.433 31.371 31.823 -0.032 0.000 0.641 9 V HN 0.201 nan 8.190 nan 0.000 0.445 10 I N 0.284 120.840 120.570 -0.024 0.000 2.163 10 I HA -0.273 3.896 4.170 -0.001 0.000 0.243 10 I C 2.451 178.543 176.117 -0.043 0.000 1.085 10 I CA 2.105 63.385 61.300 -0.034 0.000 1.347 10 I CB -0.531 37.450 38.000 -0.032 0.000 1.044 10 I HN 0.397 nan 8.210 nan 0.000 0.408 11 N N 0.558 119.242 118.700 -0.027 0.000 2.069 11 N HA -0.173 4.566 4.740 -0.001 0.000 0.191 11 N C 1.911 177.415 175.510 -0.010 0.000 1.031 11 N CA 1.838 54.879 53.050 -0.016 0.000 0.852 11 N CB -0.065 38.423 38.487 0.001 0.000 1.018 11 N HN 0.118 nan 8.380 nan 0.000 0.423 12 S N -0.333 115.361 115.700 -0.011 0.000 2.382 12 S HA -0.056 4.413 4.470 -0.001 0.000 0.228 12 S C 1.969 176.563 174.600 -0.010 0.000 1.027 12 S CA 1.034 59.231 58.200 -0.005 0.000 0.991 12 S CB -0.545 62.650 63.200 -0.008 0.000 0.823 12 S HN 0.592 nan 8.310 nan 0.000 0.469 13 A N 1.522 124.328 122.820 -0.023 0.000 1.902 13 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 13 A C 1.988 179.540 177.584 -0.052 0.000 1.181 13 A CA 1.123 53.142 52.037 -0.031 0.000 0.623 13 A CB -0.573 18.405 19.000 -0.036 0.000 0.818 13 A HN 0.372 nan 8.150 nan 0.000 0.443 14 L N 0.026 121.197 121.223 -0.087 0.000 2.027 14 L HA -0.142 4.198 4.340 -0.001 0.000 0.206 14 L C 2.415 179.279 176.870 -0.009 0.000 1.074 14 L CA 1.938 56.681 54.840 -0.162 0.000 0.745 14 L CB -1.725 40.147 42.059 -0.312 0.000 0.898 14 L HN 0.517 nan 8.230 nan 0.000 0.433 15 E N -0.553 119.669 120.200 0.037 0.000 2.070 15 E HA -0.288 4.062 4.350 -0.001 0.000 0.197 15 E C 2.127 178.755 176.600 0.046 0.000 1.004 15 E CA 1.210 57.650 56.400 0.066 0.000 0.805 15 E CB -0.226 29.501 29.700 0.045 0.000 0.744 15 E HN 0.193 nan 8.360 nan 0.000 0.451 16 L N 1.079 122.314 121.223 0.021 0.000 2.056 16 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 16 L C 2.226 179.107 176.870 0.018 0.000 1.078 16 L CA 1.197 56.046 54.840 0.015 0.000 0.749 16 L CB -0.582 41.480 42.059 0.006 0.000 0.901 16 L HN 0.133 nan 8.230 nan 0.000 0.433 17 L N 0.064 121.294 121.223 0.012 0.000 2.043 17 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 17 L C 2.198 179.095 176.870 0.046 0.000 1.075 17 L CA 1.820 56.670 54.840 0.017 0.000 0.752 17 L CB -1.145 40.908 42.059 -0.010 0.000 0.891 17 L HN 0.378 nan 8.230 nan 0.000 0.432 18 N N -0.304 118.443 118.700 0.079 0.000 2.244 18 N HA -0.144 4.595 4.740 -0.001 0.000 0.183 18 N C 1.753 177.285 175.510 0.038 0.000 1.016 18 N CA 1.293 54.389 53.050 0.077 0.000 0.866 18 N CB -0.022 38.528 38.487 0.105 0.000 0.980 18 N HN 0.570 nan 8.380 nan 0.000 0.430 19 E N -0.175 120.044 120.200 0.031 0.000 2.028 19 E HA -0.077 4.273 4.350 -0.001 0.000 0.190 19 E C 1.709 178.316 176.600 0.012 0.000 0.984 19 E CA 1.286 57.697 56.400 0.018 0.000 0.800 19 E CB 0.241 29.950 29.700 0.016 0.000 0.758 19 E HN 0.286 nan 8.360 nan 0.000 0.448 20 V N -3.100 116.821 119.914 0.012 0.000 3.661 20 V HA 0.422 4.541 4.120 -0.001 0.000 0.271 20 V C 0.766 176.863 176.094 0.004 0.000 1.315 20 V CA 0.294 62.598 62.300 0.006 0.000 1.072 20 V CB -0.090 31.736 31.823 0.006 0.000 0.830 20 V HN 0.291 nan 8.190 nan 0.000 0.443 21 G N 0.468 109.272 108.800 0.007 0.000 2.828 21 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.463 21 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.463 21 G C 0.348 175.249 174.900 0.001 0.000 1.394 21 G CA 0.101 45.203 45.100 0.004 0.000 0.862 21 G HN 0.518 nan 8.290 nan 0.000 0.540 22 I N -0.219 120.350 120.570 -0.002 0.000 2.252 22 I HA -0.075 4.094 4.170 -0.001 0.000 0.245 22 I C 2.525 178.641 176.117 -0.003 0.000 1.102 22 I CA 2.514 63.813 61.300 -0.003 0.000 1.385 22 I CB -0.119 37.879 38.000 -0.004 0.000 1.064 22 I HN 0.800 nan 8.210 nan 0.000 0.414 23 E N 0.656 120.853 120.200 -0.004 0.000 2.017 23 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 23 E C 2.040 178.639 176.600 -0.001 0.000 0.997 23 E CA 1.761 58.159 56.400 -0.003 0.000 0.804 23 E CB -0.604 29.093 29.700 -0.006 0.000 0.757 23 E HN 0.525 nan 8.360 nan 0.000 0.448 24 G N 0.764 109.563 108.800 -0.001 0.000 2.442 24 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.219 24 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.219 24 G C 0.644 175.546 174.900 0.004 0.000 1.141 24 G CA 0.445 45.546 45.100 0.002 0.000 0.763 24 G HN 0.322 nan 8.290 nan 0.000 0.554 25 L N 2.470 123.695 121.223 0.003 0.000 2.584 25 L HA 0.400 4.739 4.340 -0.001 0.000 0.272 25 L C 0.473 177.347 176.870 0.007 0.000 1.195 25 L CA 0.320 55.162 54.840 0.004 0.000 0.920 25 L CB 0.522 42.582 42.059 0.000 0.000 1.173 25 L HN 0.249 nan 8.230 nan 0.000 0.489 26 T N -0.832 113.729 114.554 0.011 0.000 2.883 26 T HA 0.341 4.690 4.350 -0.001 0.000 0.296 26 T C 0.930 175.644 174.700 0.024 0.000 1.117 26 T CA -0.118 61.993 62.100 0.017 0.000 1.006 26 T CB 1.461 70.340 68.868 0.017 0.000 1.191 26 T HN 0.609 nan 8.240 nan 0.000 0.508 27 T N -0.943 113.632 114.554 0.034 0.000 2.904 27 T HA -0.055 4.294 4.350 -0.001 0.000 0.267 27 T C 1.850 176.579 174.700 0.047 0.000 1.059 27 T CA 0.789 62.918 62.100 0.048 0.000 1.137 27 T CB -0.347 68.563 68.868 0.071 0.000 0.879 27 T HN 0.685 nan 8.240 nan 0.000 0.467 28 R N 1.460 121.984 120.500 0.040 0.000 2.081 28 R HA -0.046 4.293 4.340 -0.001 0.000 0.235 28 R C 2.366 178.682 176.300 0.026 0.000 1.131 28 R CA 1.375 57.495 56.100 0.033 0.000 0.960 28 R CB -0.125 30.190 30.300 0.025 0.000 0.856 28 R HN 0.403 nan 8.270 nan 0.000 0.436 29 K N 0.358 120.771 120.400 0.022 0.000 2.155 29 K HA -0.066 4.253 4.320 -0.001 0.000 0.203 29 K C 2.102 178.712 176.600 0.017 0.000 1.052 29 K CA 0.761 57.058 56.287 0.017 0.000 0.948 29 K CB -0.091 32.417 32.500 0.013 0.000 0.728 29 K HN 0.230 nan 8.250 nan 0.000 0.448 30 L N 0.651 121.886 121.223 0.020 0.000 2.093 30 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 30 L C 2.303 179.185 176.870 0.021 0.000 1.085 30 L CA 1.137 55.988 54.840 0.018 0.000 0.755 30 L CB -0.340 41.731 42.059 0.020 0.000 0.904 30 L HN 0.179 nan 8.230 nan 0.000 0.435 31 A N -0.579 122.259 122.820 0.030 0.000 1.872 31 A HA -0.280 4.039 4.320 -0.001 0.000 0.214 31 A C 2.079 179.676 177.584 0.022 0.000 1.187 31 A CA 1.571 53.628 52.037 0.034 0.000 0.614 31 A CB -0.546 18.483 19.000 0.049 0.000 0.826 31 A HN 0.503 nan 8.150 nan 0.000 0.442 32 Q N 0.341 120.152 119.800 0.020 0.000 2.077 32 Q HA -0.234 4.106 4.340 -0.001 0.000 0.206 32 Q C 2.037 178.043 176.000 0.010 0.000 0.989 32 Q CA 2.574 58.385 55.803 0.014 0.000 0.853 32 Q CB -0.334 28.411 28.738 0.013 0.000 0.907 32 Q HN 0.638 nan 8.270 nan 0.000 0.418 33 K N -0.418 119.988 120.400 0.010 0.000 2.032 33 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 33 K C 1.869 178.471 176.600 0.003 0.000 1.048 33 K CA 1.583 57.874 56.287 0.007 0.000 0.927 33 K CB -0.241 32.263 32.500 0.007 0.000 0.712 33 K HN 0.333 nan 8.250 nan 0.000 0.441 34 L N 0.000 121.225 121.223 0.002 0.000 2.551 34 L HA 0.020 4.359 4.340 -0.001 0.000 0.228 34 L C 0.911 177.779 176.870 -0.003 0.000 1.153 34 L CA 0.554 55.391 54.840 -0.005 0.000 0.851 34 L CB -0.274 41.779 42.059 -0.010 0.000 0.959 34 L HN 0.551 nan 8.230 nan 0.000 0.451 35 G N 0.644 109.445 108.800 0.003 0.000 2.272 35 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.280 35 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.280 35 G C -0.342 174.561 174.900 0.005 0.000 1.067 35 G CA 0.291 45.392 45.100 0.003 0.000 0.902 35 G HN 0.159 nan 8.290 nan 0.000 0.500 36 V N -0.371 119.550 119.914 0.012 0.000 2.971 36 V HA 0.545 4.665 4.120 -0.001 0.000 0.309 36 V C -0.137 175.976 176.094 0.032 0.000 1.130 36 V CA -1.180 61.132 62.300 0.020 0.000 0.964 36 V CB 2.016 33.852 31.823 0.021 0.000 1.029 36 V HN 0.359 nan 8.190 nan 0.000 0.427 37 E N 2.949 123.171 120.200 0.036 0.000 2.390 37 E HA 0.164 4.514 4.350 -0.001 0.000 0.261 37 E C 0.687 177.325 176.600 0.064 0.000 1.076 37 E CA -0.130 56.294 56.400 0.040 0.000 0.905 37 E CB 0.917 30.636 29.700 0.032 0.000 0.984 37 E HN 0.630 nan 8.360 nan 0.000 0.427 38 Q N 1.120 120.954 119.800 0.058 0.000 2.061 38 Q HA -0.144 4.195 4.340 -0.001 0.000 0.204 38 Q C -0.738 175.335 176.000 0.122 0.000 0.984 38 Q CA 1.549 57.400 55.803 0.079 0.000 0.846 38 Q CB -0.928 27.839 28.738 0.050 0.000 0.902 38 Q HN 0.383 nan 8.270 nan 0.000 0.421 39 P HA -0.135 nan 4.420 nan 0.000 0.216 39 P C 1.143 178.580 177.300 0.228 0.000 1.150 39 P CA 1.426 64.601 63.100 0.125 0.000 0.837 39 P CB -0.106 31.630 31.700 0.061 0.000 0.786 40 T N -0.143 114.516 114.554 0.175 0.000 2.708 40 T HA -0.137 4.213 4.350 -0.001 0.000 0.266 40 T C 1.683 176.582 174.700 0.332 0.000 1.037 40 T CA 0.993 63.214 62.100 0.202 0.000 1.146 40 T CB -0.921 68.019 68.868 0.120 0.000 0.865 40 T HN 0.004 nan 8.240 nan 0.000 0.435 41 L N 0.404 121.787 121.223 0.266 0.000 2.017 41 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 41 L C 2.136 179.201 176.870 0.325 0.000 1.073 41 L CA 1.701 56.707 54.840 0.277 0.000 0.745 41 L CB -0.892 41.267 42.059 0.166 0.000 0.894 41 L HN 0.334 nan 8.230 nan 0.000 0.432 42 Y N -1.473 118.927 120.300 0.168 0.000 2.193 42 Y HA -0.356 4.194 4.550 -0.001 0.000 0.285 42 Y C 2.272 178.251 175.900 0.132 0.000 1.166 42 Y CA 2.068 60.242 58.100 0.123 0.000 1.181 42 Y CB -0.658 37.855 38.460 0.087 0.000 0.976 42 Y HN 0.411 nan 8.280 nan 0.000 0.520 43 W N 0.489 121.840 121.300 0.085 0.000 2.325 43 W HA -0.295 4.365 4.660 0.001 0.000 0.299 43 W C 2.312 178.668 176.519 -0.272 0.000 1.215 43 W CA 2.610 59.879 57.345 -0.126 0.000 1.244 43 W CB -0.282 29.074 29.460 -0.173 0.000 1.140 43 W HN 0.226 nan 8.180 nan 0.000 0.523 44 H N -2.289 116.913 119.070 0.220 0.000 2.388 44 H HA 0.167 4.722 4.556 -0.001 0.000 0.304 44 H C -0.069 175.236 175.328 -0.038 0.000 1.049 44 H CA 1.275 57.401 56.048 0.130 0.000 1.371 44 H CB -0.317 29.569 29.762 0.206 0.000 1.436 44 H HN -0.224 nan 8.280 nan 0.000 0.544 45 V N 2.862 122.823 119.914 0.078 0.000 2.407 45 V HA 0.151 4.271 4.120 -0.001 0.000 0.291 45 V C 0.743 176.769 176.094 -0.113 0.000 1.018 45 V CA -0.717 61.575 62.300 -0.013 0.000 0.842 45 V CB 2.393 34.239 31.823 0.040 0.000 0.996 45 V HN 0.104 nan 8.190 nan 0.000 0.426 46 K N 3.088 123.363 120.400 -0.209 0.000 2.116 46 K HA 0.052 4.372 4.320 -0.001 0.000 0.203 46 K C 0.507 177.070 176.600 -0.062 0.000 1.052 46 K CA 1.164 57.250 56.287 -0.335 0.000 0.952 46 K CB 0.114 32.409 32.500 -0.343 0.000 0.729 46 K HN 0.961 nan 8.250 nan 0.000 0.446 47 N N -1.932 116.755 118.700 -0.021 0.000 3.106 47 N HA 0.100 4.840 4.740 -0.001 0.000 0.253 47 N C 0.100 175.621 175.510 0.017 0.000 1.506 47 N CA -0.743 52.325 53.050 0.031 0.000 0.876 47 N CB 0.985 39.492 38.487 0.034 0.000 1.452 47 N HN -0.310 nan 8.380 nan 0.000 0.542 48 K N -0.327 120.087 120.400 0.023 0.000 2.063 48 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 48 K C 1.837 178.438 176.600 0.002 0.000 1.048 48 K CA 1.417 57.711 56.287 0.013 0.000 0.928 48 K CB -0.088 32.420 32.500 0.015 0.000 0.713 48 K HN 0.489 nan 8.250 nan 0.000 0.442 49 R N 0.858 121.359 120.500 0.001 0.000 2.096 49 R HA -0.157 4.182 4.340 -0.001 0.000 0.240 49 R C 1.924 178.217 176.300 -0.012 0.000 1.139 49 R CA 2.106 58.203 56.100 -0.005 0.000 0.952 49 R CB -0.940 29.358 30.300 -0.004 0.000 0.854 49 R HN 0.297 nan 8.270 nan 0.000 0.436 50 A N 0.363 123.174 122.820 -0.016 0.000 1.902 50 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 50 A C 2.158 179.730 177.584 -0.020 0.000 1.181 50 A CA 1.580 53.602 52.037 -0.025 0.000 0.623 50 A CB -0.767 18.209 19.000 -0.040 0.000 0.818 50 A HN 0.404 nan 8.150 nan 0.000 0.443 51 L N -1.060 120.155 121.223 -0.013 0.000 2.046 51 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 51 L C 2.174 179.033 176.870 -0.018 0.000 1.077 51 L CA 1.570 56.403 54.840 -0.012 0.000 0.747 51 L CB -0.450 41.607 42.059 -0.004 0.000 0.896 51 L HN 0.260 nan 8.230 nan 0.000 0.432 52 L N -0.387 120.826 121.223 -0.016 0.000 2.056 52 L HA -0.190 4.149 4.340 -0.001 0.000 0.207 52 L C 2.236 179.095 176.870 -0.018 0.000 1.078 52 L CA 1.542 56.371 54.840 -0.017 0.000 0.749 52 L CB -1.201 40.850 42.059 -0.013 0.000 0.901 52 L HN 0.302 nan 8.230 nan 0.000 0.433 53 D N -0.440 119.949 120.400 -0.019 0.000 2.106 53 D HA -0.215 4.425 4.640 -0.001 0.000 0.191 53 D C 2.207 178.497 176.300 -0.017 0.000 0.997 53 D CA 1.675 55.663 54.000 -0.020 0.000 0.834 53 D CB -0.150 40.638 40.800 -0.021 0.000 0.956 53 D HN 0.325 nan 8.370 nan 0.000 0.448 54 A N 0.466 123.275 122.820 -0.018 0.000 1.883 54 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 54 A C 2.206 179.777 177.584 -0.022 0.000 1.186 54 A CA 1.214 53.241 52.037 -0.017 0.000 0.624 54 A CB -0.813 18.177 19.000 -0.017 0.000 0.822 54 A HN 0.170 nan 8.150 nan 0.000 0.444 55 L N -0.304 120.899 121.223 -0.035 0.000 2.013 55 L HA -0.201 4.138 4.340 -0.001 0.000 0.212 55 L C 3.050 179.901 176.870 -0.033 0.000 1.073 55 L CA 2.126 56.931 54.840 -0.059 0.000 0.753 55 L CB -1.167 40.848 42.059 -0.073 0.000 0.890 55 L HN 0.421 nan 8.230 nan 0.000 0.432 56 A N -1.126 121.693 122.820 -0.002 0.000 1.917 56 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 56 A C 2.400 180.028 177.584 0.073 0.000 1.182 56 A CA 2.172 54.238 52.037 0.049 0.000 0.633 56 A CB -1.012 18.010 19.000 0.036 0.000 0.819 56 A HN 0.242 nan 8.150 nan 0.000 0.448 57 V N -0.204 119.733 119.914 0.039 0.000 2.358 57 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 57 V C 2.579 178.702 176.094 0.048 0.000 1.047 57 V CA 2.367 64.693 62.300 0.044 0.000 1.035 57 V CB -0.640 31.193 31.823 0.016 0.000 0.658 57 V HN 0.740 nan 8.190 nan 0.000 0.452 58 E N 0.528 120.741 120.200 0.022 0.000 2.072 58 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 58 E C 1.973 178.603 176.600 0.051 0.000 0.985 58 E CA 1.434 57.843 56.400 0.015 0.000 0.801 58 E CB -0.352 29.334 29.700 -0.023 0.000 0.750 58 E HN 0.584 nan 8.360 nan 0.000 0.452 59 I N 0.205 120.812 120.570 0.063 0.000 2.208 59 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 59 I C 2.183 178.449 176.117 0.247 0.000 1.097 59 I CA 1.055 62.462 61.300 0.179 0.000 1.363 59 I CB -0.217 37.867 38.000 0.139 0.000 1.051 59 I HN 0.199 nan 8.210 nan 0.000 0.413 60 L N 0.086 121.425 121.223 0.194 0.000 2.072 60 L HA -0.117 4.222 4.340 -0.001 0.000 0.205 60 L C 2.853 179.840 176.870 0.194 0.000 1.079 60 L CA 1.046 56.029 54.840 0.237 0.000 0.752 60 L CB -0.771 41.435 42.059 0.244 0.000 0.906 60 L HN 0.209 nan 8.230 nan 0.000 0.436 61 A N 0.273 123.162 122.820 0.116 0.000 1.940 61 A HA -0.248 4.071 4.320 -0.001 0.000 0.219 61 A C 2.399 179.995 177.584 0.020 0.000 1.176 61 A CA 1.866 53.938 52.037 0.059 0.000 0.631 61 A CB -0.450 18.569 19.000 0.032 0.000 0.814 61 A HN 0.295 nan 8.150 nan 0.000 0.446 62 R N -2.382 118.114 120.500 -0.008 0.000 2.100 62 R HA 0.031 4.371 4.340 -0.001 0.000 0.220 62 R C 1.698 177.824 176.300 -0.290 0.000 1.091 62 R CA 1.604 57.589 56.100 -0.191 0.000 0.986 62 R CB -0.113 30.004 30.300 -0.305 0.000 0.888 62 R HN 0.763 nan 8.270 nan 0.000 0.444 63 H N -3.381 115.771 119.070 0.136 0.000 2.927 63 H HA 0.125 4.681 4.556 -0.001 0.000 0.255 63 H C -0.059 175.381 175.328 0.186 0.000 0.974 63 H CA -0.116 56.011 56.048 0.133 0.000 1.199 63 H CB 0.467 30.299 29.762 0.116 0.000 1.447 63 H HN 0.014 nan 8.280 nan 0.000 0.467 64 H N 2.296 121.477 119.070 0.186 0.000 3.118 64 H HA 0.041 4.596 4.556 -0.001 0.000 0.266 64 H C -0.137 175.261 175.328 0.118 0.000 1.465 64 H CA -0.961 55.185 56.048 0.163 0.000 1.460 64 H CB -0.188 29.677 29.762 0.172 0.000 1.661 64 H HN 0.465 nan 8.280 nan 0.000 0.516 65 D N 1.876 122.345 120.400 0.115 0.000 2.301 65 D HA -0.117 4.523 4.640 -0.001 0.000 0.206 65 D C 0.304 176.562 176.300 -0.069 0.000 0.979 65 D CA 0.224 54.233 54.000 0.015 0.000 0.874 65 D CB -0.306 40.534 40.800 0.066 0.000 0.968 65 D HN 0.387 nan 8.370 nan 0.000 0.510 66 Y N 1.642 121.872 120.300 -0.118 0.000 2.832 66 Y HA 0.288 4.838 4.550 -0.001 0.000 0.372 66 Y C 0.895 176.644 175.900 -0.253 0.000 1.238 66 Y CA -0.795 57.234 58.100 -0.118 0.000 1.713 66 Y CB 0.105 38.551 38.460 -0.022 0.000 1.809 66 Y HN -0.018 nan 8.280 nan 0.000 0.472 67 S N -0.301 115.232 115.700 -0.279 0.000 2.502 67 S HA 0.287 4.756 4.470 -0.001 0.000 0.215 67 S C -0.001 174.621 174.600 0.036 0.000 1.009 67 S CA -0.083 57.990 58.200 -0.212 0.000 0.908 67 S CB 0.403 63.407 63.200 -0.327 0.000 0.801 67 S HN 0.295 nan 8.310 nan 0.000 0.505 68 L N 2.873 124.050 121.223 -0.076 0.000 2.365 68 L HA 0.567 4.906 4.340 -0.001 0.000 0.273 68 L C -2.545 174.223 176.870 -0.171 0.000 1.000 68 L CA -2.504 52.272 54.840 -0.108 0.000 0.819 68 L CB 1.866 43.825 42.059 -0.167 0.000 1.284 68 L HN -0.074 nan 8.230 nan 0.000 0.418 69 P HA 0.157 nan 4.420 nan 0.000 0.272 69 P C -0.702 176.464 177.300 -0.223 0.000 1.230 69 P CA -0.350 62.571 63.100 -0.299 0.000 0.788 69 P CB 0.929 31.921 31.700 -1.179 0.000 0.949 70 A N 1.645 124.428 122.820 -0.061 0.000 2.259 70 A HA 0.552 4.872 4.320 -0.001 0.000 0.278 70 A C 0.328 177.908 177.584 -0.006 0.000 1.107 70 A CA -0.265 51.754 52.037 -0.031 0.000 0.828 70 A CB -0.393 18.645 19.000 0.064 0.000 1.111 70 A HN 0.611 nan 8.150 nan 0.000 0.498 71 A N -0.694 122.133 122.820 0.013 0.000 2.491 71 A HA 0.485 4.804 4.320 -0.001 0.000 0.261 71 A C 1.424 179.053 177.584 0.075 0.000 1.101 71 A CA 0.605 52.664 52.037 0.038 0.000 0.772 71 A CB -1.192 17.823 19.000 0.025 0.000 1.043 71 A HN 2.698 nan 8.150 nan 0.000 0.501 72 G N 1.593 110.460 108.800 0.112 0.000 2.155 72 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.257 72 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.257 72 G C 0.172 175.171 174.900 0.165 0.000 0.983 72 G CA 0.572 45.750 45.100 0.129 0.000 0.676 72 G HN 1.019 nan 8.290 nan 0.000 0.528 73 E N 0.994 121.319 120.200 0.208 0.000 2.383 73 E HA 0.470 4.820 4.350 -0.001 0.000 0.264 73 E C 1.191 178.003 176.600 0.353 0.000 1.050 73 E CA 0.202 56.743 56.400 0.236 0.000 0.896 73 E CB 0.408 30.237 29.700 0.215 0.000 0.982 73 E HN 0.532 nan 8.360 nan 0.000 0.424 74 S N 4.546 120.395 115.700 0.248 0.000 2.592 74 S HA 0.011 4.481 4.470 -0.001 0.000 0.271 74 S C 1.374 176.198 174.600 0.373 0.000 1.326 74 S CA -0.630 57.693 58.200 0.204 0.000 1.024 74 S CB 0.393 63.592 63.200 -0.002 0.000 0.921 74 S HN 0.818 nan 8.310 nan 0.000 0.527 75 W N 2.021 123.528 121.300 0.346 0.000 2.342 75 W HA -0.196 4.463 4.660 -0.001 0.000 0.297 75 W C 1.125 177.889 176.519 0.407 0.000 1.213 75 W CA 1.186 58.802 57.345 0.452 0.000 1.251 75 W CB -1.261 28.361 29.460 0.270 0.000 1.136 75 W HN 0.678 nan 8.180 nan 0.000 0.526 76 Q N 1.449 120.991 119.800 -0.431 0.000 2.061 76 Q HA -0.195 4.145 4.340 -0.001 0.000 0.204 76 Q C 2.702 178.649 176.000 -0.087 0.000 0.984 76 Q CA 3.002 58.526 55.803 -0.465 0.000 0.846 76 Q CB -0.881 27.445 28.738 -0.687 0.000 0.902 76 Q HN 0.248 nan 8.270 nan 0.000 0.421 77 S N -0.587 115.097 115.700 -0.027 0.000 2.368 77 S HA -0.139 4.331 4.470 -0.001 0.000 0.224 77 S C 1.608 176.247 174.600 0.066 0.000 1.029 77 S CA 0.807 59.011 58.200 0.007 0.000 0.988 77 S CB -0.383 62.836 63.200 0.033 0.000 0.838 77 S HN 0.449 nan 8.310 nan 0.000 0.462 78 F N 2.460 122.474 119.950 0.107 0.000 2.065 78 F HA -0.125 4.401 4.527 -0.001 0.000 0.298 78 F C 1.795 177.662 175.800 0.112 0.000 1.112 78 F CA 1.789 59.868 58.000 0.132 0.000 1.212 78 F CB -0.716 38.411 39.000 0.211 0.000 0.975 78 F HN 0.205 nan 8.300 nan 0.000 0.476 79 L N -0.089 121.083 121.223 -0.085 0.000 2.131 79 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 79 L C 2.782 179.553 176.870 -0.165 0.000 1.092 79 L CA 1.567 56.283 54.840 -0.206 0.000 0.759 79 L CB -0.699 41.445 42.059 0.141 0.000 0.903 79 L HN 0.190 nan 8.230 nan 0.000 0.435 80 R N 0.295 120.730 120.500 -0.108 0.000 2.062 80 R HA -0.131 4.208 4.340 -0.001 0.000 0.229 80 R C 2.104 178.326 176.300 -0.130 0.000 1.128 80 R CA 1.467 57.514 56.100 -0.090 0.000 0.960 80 R CB -0.052 30.197 30.300 -0.086 0.000 0.855 80 R HN 0.363 nan 8.270 nan 0.000 0.432 81 N N 1.000 119.530 118.700 -0.282 0.000 2.120 81 N HA -0.195 4.545 4.740 -0.001 0.000 0.188 81 N C 1.448 176.771 175.510 -0.311 0.000 1.024 81 N CA 1.129 53.884 53.050 -0.491 0.000 0.852 81 N CB -0.652 37.077 38.487 -1.263 0.000 1.003 81 N HN 0.404 nan 8.380 nan 0.000 0.424 82 N N 0.880 119.414 118.700 -0.276 0.000 2.084 82 N HA -0.119 4.621 4.740 -0.001 0.000 0.190 82 N C 1.577 177.170 175.510 0.139 0.000 1.030 82 N CA 1.381 54.387 53.050 -0.073 0.000 0.849 82 N CB 0.059 38.263 38.487 -0.473 0.000 1.012 82 N HN 0.158 nan 8.380 nan 0.000 0.423 83 A N 1.431 124.308 122.820 0.095 0.000 1.898 83 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 83 A C 2.324 180.121 177.584 0.356 0.000 1.181 83 A CA 1.138 53.352 52.037 0.295 0.000 0.620 83 A CB -0.538 18.658 19.000 0.328 0.000 0.819 83 A HN 0.343 nan 8.150 nan 0.000 0.442 84 M N -0.781 118.987 119.600 0.280 0.000 2.106 84 M HA -0.173 4.306 4.480 -0.001 0.000 0.259 84 M C 2.569 178.951 176.300 0.135 0.000 1.068 84 M CA 1.918 57.355 55.300 0.229 0.000 1.100 84 M CB -0.385 32.298 32.600 0.140 0.000 1.351 84 M HN 0.548 nan 8.290 nan 0.000 0.404 85 S N 0.135 115.953 115.700 0.197 0.000 2.345 85 S HA -0.148 4.321 4.470 -0.001 0.000 0.220 85 S C 1.723 176.491 174.600 0.281 0.000 1.031 85 S CA 1.011 59.385 58.200 0.290 0.000 0.996 85 S CB -0.382 63.080 63.200 0.437 0.000 0.882 85 S HN 0.433 nan 8.310 nan 0.000 0.445 86 F N 3.131 123.074 119.950 -0.012 0.000 2.087 86 F HA -0.161 4.366 4.527 -0.001 0.000 0.299 86 F C 2.429 178.073 175.800 -0.261 0.000 1.100 86 F CA 2.244 59.994 58.000 -0.415 0.000 1.226 86 F CB -0.883 37.923 39.000 -0.323 0.000 0.983 86 F HN 0.213 nan 8.300 nan 0.000 0.479 87 R N 0.534 120.900 120.500 -0.223 0.000 2.070 87 R HA -0.214 4.126 4.340 -0.001 0.000 0.233 87 R C 2.557 178.641 176.300 -0.359 0.000 1.137 87 R CA 2.126 57.958 56.100 -0.448 0.000 0.945 87 R CB -0.395 29.545 30.300 -0.600 0.000 0.845 87 R HN 0.466 nan 8.270 nan 0.000 0.430 88 R N -0.075 120.296 120.500 -0.216 0.000 2.115 88 R HA 0.021 4.361 4.340 -0.001 0.000 0.230 88 R C 2.148 178.341 176.300 -0.178 0.000 1.111 88 R CA 1.299 57.293 56.100 -0.176 0.000 0.976 88 R CB -0.626 29.618 30.300 -0.093 0.000 0.870 88 R HN 0.214 nan 8.270 nan 0.000 0.445 89 A N 1.618 124.371 122.820 -0.112 0.000 1.908 89 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 89 A C 2.104 179.600 177.584 -0.147 0.000 1.181 89 A CA 1.207 53.206 52.037 -0.063 0.000 0.627 89 A CB -0.357 18.677 19.000 0.057 0.000 0.818 89 A HN 0.251 nan 8.150 nan 0.000 0.445 90 L N -0.721 120.328 121.223 -0.289 0.000 2.156 90 L HA 0.014 4.353 4.340 -0.001 0.000 0.208 90 L C 2.208 178.944 176.870 -0.224 0.000 1.095 90 L CA 1.237 55.898 54.840 -0.299 0.000 0.770 90 L CB -0.855 40.894 42.059 -0.518 0.000 0.914 90 L HN 0.357 nan 8.230 nan 0.000 0.439 91 L N -1.619 119.451 121.223 -0.254 0.000 2.554 91 L HA -0.069 4.270 4.340 -0.001 0.000 0.226 91 L C 2.415 179.140 176.870 -0.242 0.000 1.137 91 L CA 0.021 54.726 54.840 -0.226 0.000 0.863 91 L CB -0.243 41.677 42.059 -0.231 0.000 0.985 91 L HN 0.127 nan 8.230 nan 0.000 0.451 92 R N -0.271 120.041 120.500 -0.314 0.000 2.115 92 R HA -0.031 4.309 4.340 -0.001 0.000 0.230 92 R C -0.379 175.513 176.300 -0.679 0.000 1.111 92 R CA 1.143 56.916 56.100 -0.547 0.000 0.976 92 R CB -0.029 29.785 30.300 -0.810 0.000 0.870 92 R HN 0.142 nan 8.270 nan 0.000 0.445 93 Y N -0.553 119.667 120.300 -0.134 0.000 2.485 93 Y HA 0.418 4.967 4.550 -0.001 0.000 0.345 93 Y C 0.121 175.975 175.900 -0.076 0.000 0.998 93 Y CA -1.376 56.676 58.100 -0.081 0.000 1.059 93 Y CB 1.008 39.441 38.460 -0.045 0.000 1.234 93 Y HN -0.187 nan 8.280 nan 0.000 0.461 94 R N 2.091 122.644 120.500 0.089 0.000 2.585 94 R HA -0.056 4.284 4.340 -0.001 0.000 0.275 94 R C -0.439 175.879 176.300 0.031 0.000 1.018 94 R CA 0.600 56.718 56.100 0.029 0.000 1.072 94 R CB 0.031 30.345 30.300 0.025 0.000 0.953 94 R HN 0.901 nan 8.270 nan 0.000 0.419 95 D N 2.172 122.570 120.400 -0.003 0.000 2.955 95 D HA -0.193 4.446 4.640 -0.001 0.000 0.226 95 D C 0.999 177.299 176.300 0.001 0.000 1.178 95 D CA 1.291 55.285 54.000 -0.009 0.000 0.808 95 D CB -1.252 39.545 40.800 -0.005 0.000 1.099 95 D HN 0.891 nan 8.370 nan 0.000 0.421 96 G N 0.387 109.190 108.800 0.006 0.000 2.450 96 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.220 96 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.220 96 G C 1.720 176.612 174.900 -0.013 0.000 1.130 96 G CA 1.547 46.658 45.100 0.017 0.000 0.760 96 G HN 0.580 nan 8.290 nan 0.000 0.557 97 A N 0.621 123.407 122.820 -0.057 0.000 1.929 97 A HA 0.093 4.412 4.320 -0.001 0.000 0.216 97 A C 2.292 179.896 177.584 0.033 0.000 1.176 97 A CA 1.763 53.765 52.037 -0.058 0.000 0.628 97 A CB -0.262 18.672 19.000 -0.110 0.000 0.816 97 A HN 0.367 nan 8.150 nan 0.000 0.444 98 K N -0.359 120.049 120.400 0.013 0.000 2.097 98 K HA -0.037 4.282 4.320 -0.001 0.000 0.205 98 K C 1.782 178.403 176.600 0.035 0.000 1.050 98 K CA 1.242 57.542 56.287 0.021 0.000 0.938 98 K CB -0.264 32.236 32.500 0.000 0.000 0.718 98 K HN 0.290 nan 8.250 nan 0.000 0.442 99 V N 0.634 120.572 119.914 0.040 0.000 2.407 99 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 99 V C 2.177 178.311 176.094 0.068 0.000 1.055 99 V CA 2.045 64.368 62.300 0.039 0.000 1.049 99 V CB -0.547 31.292 31.823 0.027 0.000 0.662 99 V HN 0.373 nan 8.190 nan 0.000 0.455 100 H N -0.447 118.632 119.070 0.015 0.000 2.357 100 H HA -0.067 4.488 4.556 -0.001 0.000 0.301 100 H C 2.169 177.532 175.328 0.058 0.000 1.082 100 H CA 1.654 57.732 56.048 0.049 0.000 1.342 100 H CB -0.112 29.697 29.762 0.079 0.000 1.389 100 H HN 0.247 nan 8.280 nan 0.000 0.511 101 L N -0.214 121.055 121.223 0.076 0.000 2.042 101 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 101 L C 2.210 179.059 176.870 -0.035 0.000 1.076 101 L CA 1.792 56.647 54.840 0.025 0.000 0.749 101 L CB -0.842 41.253 42.059 0.060 0.000 0.893 101 L HN 0.588 nan 8.230 nan 0.000 0.432 102 G N -1.325 107.461 108.800 -0.023 0.000 2.848 102 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.208 102 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.208 102 G C 0.445 175.323 174.900 -0.037 0.000 1.152 102 G CA 0.662 45.749 45.100 -0.022 0.000 0.789 102 G HN 0.459 nan 8.290 nan 0.000 0.531 103 T N -1.921 112.590 114.554 -0.072 0.000 2.824 103 T HA 0.615 4.964 4.350 -0.001 0.000 0.282 103 T C -0.171 174.473 174.700 -0.093 0.000 0.993 103 T CA -0.977 61.080 62.100 -0.072 0.000 0.967 103 T CB 2.283 71.110 68.868 -0.068 0.000 0.960 103 T HN 0.107 nan 8.240 nan 0.000 0.441 104 R N 2.596 123.063 120.500 -0.055 0.000 2.640 104 R HA 0.336 4.675 4.340 -0.001 0.000 0.270 104 R C -2.112 174.136 176.300 -0.086 0.000 1.024 104 R CA -0.890 55.184 56.100 -0.044 0.000 1.085 104 R CB -0.347 29.952 30.300 -0.001 0.000 0.963 104 R HN 0.490 nan 8.270 nan 0.000 0.426 105 P HA 0.007 nan 4.420 nan 0.000 0.271 105 P C -0.857 176.267 177.300 -0.293 0.000 1.233 105 P CA -0.224 62.712 63.100 -0.273 0.000 0.789 105 P CB 0.571 31.994 31.700 -0.461 0.000 0.951 106 D N -0.491 119.730 120.400 -0.298 0.000 2.326 106 D HA 0.169 4.809 4.640 -0.001 0.000 0.248 106 D C -0.170 176.056 176.300 -0.124 0.000 1.001 106 D CA -0.395 53.518 54.000 -0.145 0.000 0.961 106 D CB 0.723 41.478 40.800 -0.076 0.000 1.183 106 D HN 0.055 nan 8.370 nan 0.000 0.502 107 E N 1.077 121.287 120.200 0.016 0.000 2.424 107 E HA 0.142 4.492 4.350 -0.001 0.000 0.237 107 E C -0.225 176.408 176.600 0.056 0.000 1.381 107 E CA 0.301 56.758 56.400 0.096 0.000 1.587 107 E CB 0.144 29.901 29.700 0.096 0.000 1.398 107 E HN 0.293 nan 8.360 nan 0.000 0.439 108 K N -1.256 119.156 120.400 0.019 0.000 2.770 108 K HA 0.148 4.468 4.320 -0.001 0.000 0.195 108 K C 1.433 178.037 176.600 0.008 0.000 1.515 108 K CA -0.038 56.262 56.287 0.021 0.000 1.199 108 K CB 0.179 32.686 32.500 0.012 0.000 1.681 108 K HN -0.066 nan 8.250 nan 0.000 0.586 109 Q N -0.093 119.677 119.800 -0.050 0.000 2.268 109 Q HA -0.209 4.130 4.340 -0.001 0.000 0.210 109 Q C 1.085 177.027 176.000 -0.096 0.000 0.988 109 Q CA 1.759 57.504 55.803 -0.096 0.000 0.883 109 Q CB -0.196 28.427 28.738 -0.193 0.000 0.911 109 Q HN 0.312 nan 8.270 nan 0.000 0.430 110 Y N 0.496 120.808 120.300 0.018 0.000 2.269 110 Y HA -0.101 4.449 4.550 -0.001 0.000 0.294 110 Y C 1.801 177.704 175.900 0.005 0.000 1.120 110 Y CA 0.919 59.025 58.100 0.010 0.000 1.159 110 Y CB -0.239 38.224 38.460 0.005 0.000 1.024 110 Y HN 0.085 nan 8.280 nan 0.000 0.532 111 D N -0.950 119.546 120.400 0.161 0.000 2.149 111 D HA -0.153 4.487 4.640 -0.001 0.000 0.198 111 D C 2.060 178.390 176.300 0.051 0.000 0.990 111 D CA 2.005 56.055 54.000 0.083 0.000 0.839 111 D CB -0.394 40.440 40.800 0.058 0.000 0.948 111 D HN 0.201 nan 8.370 nan 0.000 0.460 112 T N -0.468 114.111 114.554 0.043 0.000 2.851 112 T HA -0.073 4.277 4.350 -0.001 0.000 0.262 112 T C 1.973 176.695 174.700 0.036 0.000 1.043 112 T CA 0.410 62.523 62.100 0.023 0.000 1.140 112 T CB -0.293 68.584 68.868 0.014 0.000 0.872 112 T HN -0.026 nan 8.240 nan 0.000 0.446 113 V N 1.417 121.366 119.914 0.058 0.000 2.720 113 V HA -0.126 3.994 4.120 -0.001 0.000 0.256 113 V C 2.329 178.458 176.094 0.058 0.000 1.082 113 V CA 2.113 64.454 62.300 0.069 0.000 1.101 113 V CB -0.272 31.602 31.823 0.084 0.000 0.693 113 V HN 0.450 nan 8.190 nan 0.000 0.479 114 E N -0.339 119.895 120.200 0.057 0.000 2.076 114 E HA -0.136 4.213 4.350 -0.001 0.000 0.190 114 E C 2.147 178.755 176.600 0.014 0.000 0.979 114 E CA 1.859 58.280 56.400 0.035 0.000 0.807 114 E CB -0.343 29.378 29.700 0.036 0.000 0.761 114 E HN 0.598 nan 8.360 nan 0.000 0.454 115 T N 0.700 115.258 114.554 0.005 0.000 2.746 115 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 115 T C 1.725 176.407 174.700 -0.030 0.000 1.039 115 T CA 1.450 63.541 62.100 -0.015 0.000 1.142 115 T CB -0.230 68.616 68.868 -0.037 0.000 0.866 115 T HN 0.261 nan 8.240 nan 0.000 0.444 116 Q N 0.222 119.998 119.800 -0.040 0.000 2.096 116 Q HA -0.028 4.311 4.340 -0.001 0.000 0.204 116 Q C 2.297 178.296 176.000 -0.002 0.000 0.982 116 Q CA 1.196 56.958 55.803 -0.069 0.000 0.850 116 Q CB -0.303 28.480 28.738 0.075 0.000 0.901 116 Q HN 0.422 nan 8.270 nan 0.000 0.422 117 L N -0.014 121.213 121.223 0.006 0.000 2.240 117 L HA -0.087 4.253 4.340 -0.001 0.000 0.211 117 L C 2.551 179.409 176.870 -0.019 0.000 1.106 117 L CA 0.457 55.286 54.840 -0.018 0.000 0.793 117 L CB -0.064 41.982 42.059 -0.021 0.000 0.927 117 L HN 0.122 nan 8.230 nan 0.000 0.446 118 R N -0.567 119.935 120.500 0.004 0.000 2.066 118 R HA -0.241 4.099 4.340 -0.001 0.000 0.232 118 R C 2.324 178.636 176.300 0.021 0.000 1.131 118 R CA 1.864 57.967 56.100 0.006 0.000 0.955 118 R CB -0.451 29.858 30.300 0.015 0.000 0.851 118 R HN 0.257 nan 8.270 nan 0.000 0.432 119 F N 1.062 120.937 119.950 -0.125 0.000 2.120 119 F HA -0.277 4.249 4.527 -0.001 0.000 0.300 119 F C 2.032 177.775 175.800 -0.095 0.000 1.095 119 F CA 1.649 59.563 58.000 -0.143 0.000 1.249 119 F CB -0.064 38.762 39.000 -0.290 0.000 0.995 119 F HN 0.041 nan 8.300 nan 0.000 0.480 120 M N 0.060 119.570 119.600 -0.151 0.000 2.175 120 M HA -0.117 4.362 4.480 -0.001 0.000 0.264 120 M C 2.355 178.608 176.300 -0.080 0.000 1.063 120 M CA 1.975 57.128 55.300 -0.244 0.000 1.119 120 M CB -1.782 30.608 32.600 -0.350 0.000 1.377 120 M HN 0.377 nan 8.290 nan 0.000 0.415 121 T N -2.069 112.443 114.554 -0.070 0.000 2.904 121 T HA -0.077 4.272 4.350 -0.001 0.000 0.267 121 T C 1.534 176.198 174.700 -0.060 0.000 1.059 121 T CA 1.097 63.174 62.100 -0.038 0.000 1.137 121 T CB -0.372 68.471 68.868 -0.042 0.000 0.879 121 T HN 0.431 nan 8.240 nan 0.000 0.467 122 E N 1.280 121.423 120.200 -0.096 0.000 2.338 122 E HA 0.009 4.358 4.350 -0.001 0.000 0.197 122 E C 1.385 177.911 176.600 -0.122 0.000 1.007 122 E CA 0.487 56.826 56.400 -0.102 0.000 0.849 122 E CB -0.034 29.606 29.700 -0.101 0.000 0.774 122 E HN 0.492 nan 8.360 nan 0.000 0.506 123 N N -0.581 118.031 118.700 -0.146 0.000 2.251 123 N HA 0.051 4.791 4.740 -0.001 0.000 0.217 123 N C 0.615 176.059 175.510 -0.110 0.000 1.124 123 N CA 0.687 53.685 53.050 -0.087 0.000 0.843 123 N CB 1.576 40.013 38.487 -0.083 0.000 1.024 123 N HN 0.258 nan 8.380 nan 0.000 0.501 124 G N 0.498 109.223 108.800 -0.124 0.000 2.213 124 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.226 124 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.226 124 G C -0.061 174.662 174.900 -0.295 0.000 0.992 124 G CA -0.571 44.395 45.100 -0.222 0.000 0.632 124 G HN 0.245 nan 8.290 nan 0.000 0.511 125 F N 2.145 121.938 119.950 -0.262 0.000 2.504 125 F HA 0.517 5.044 4.527 -0.001 0.000 0.369 125 F C 1.844 177.531 175.800 -0.189 0.000 1.082 125 F CA 0.744 58.592 58.000 -0.254 0.000 1.216 125 F CB 1.421 40.236 39.000 -0.308 0.000 1.108 125 F HN 0.142 nan 8.300 nan 0.000 0.554 126 S N 3.695 119.377 115.700 -0.030 0.000 2.504 126 S HA -0.246 4.224 4.470 -0.001 0.000 0.276 126 S C 1.326 175.890 174.600 -0.060 0.000 1.065 126 S CA 2.558 60.722 58.200 -0.061 0.000 1.500 126 S CB -0.309 62.837 63.200 -0.091 0.000 1.295 126 S HN 0.817 nan 8.310 nan 0.000 0.432 127 L N -1.899 119.267 121.223 -0.096 0.000 1.264 127 L HA 0.065 4.405 4.340 -0.001 0.000 0.095 127 L C 1.971 178.730 176.870 -0.186 0.000 1.410 127 L CA 0.768 55.541 54.840 -0.112 0.000 1.187 127 L CB -0.859 41.144 42.059 -0.093 0.000 2.452 127 L HN 0.532 nan 8.230 nan 0.000 0.464 128 R N 0.569 120.917 120.500 -0.254 0.000 2.081 128 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 128 R C 1.179 177.066 176.300 -0.688 0.000 1.131 128 R CA 2.344 58.159 56.100 -0.476 0.000 0.960 128 R CB -0.892 29.109 30.300 -0.499 0.000 0.856 128 R HN 0.292 nan 8.270 nan 0.000 0.436 129 D N 0.171 120.315 120.400 -0.426 0.000 2.144 129 D HA -0.042 4.598 4.640 -0.001 0.000 0.200 129 D C 2.004 178.203 176.300 -0.169 0.000 0.978 129 D CA 1.739 55.593 54.000 -0.244 0.000 0.833 129 D CB -0.656 40.138 40.800 -0.011 0.000 0.961 129 D HN 0.517 nan 8.370 nan 0.000 0.470 130 G N 0.596 109.296 108.800 -0.168 0.000 2.408 130 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.217 130 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.217 130 G C 1.602 176.325 174.900 -0.295 0.000 1.150 130 G CA 0.131 45.030 45.100 -0.336 0.000 0.776 130 G HN 0.257 nan 8.290 nan 0.000 0.542 131 L N -0.847 120.236 121.223 -0.234 0.000 2.027 131 L HA -0.054 4.285 4.340 -0.001 0.000 0.206 131 L C 2.709 179.459 176.870 -0.201 0.000 1.074 131 L CA 1.227 55.964 54.840 -0.171 0.000 0.745 131 L CB -0.308 41.677 42.059 -0.123 0.000 0.898 131 L HN 0.187 nan 8.230 nan 0.000 0.433 132 Y N 0.190 120.185 120.300 -0.510 0.000 2.128 132 Y HA -0.256 4.293 4.550 -0.001 0.000 0.284 132 Y C 2.746 177.835 175.900 -1.351 0.000 1.154 132 Y CA 0.828 58.306 58.100 -1.037 0.000 1.149 132 Y CB -1.412 36.312 38.460 -1.228 0.000 0.976 132 Y HN 0.278 nan 8.280 nan 0.000 0.505 133 A N 0.193 122.607 122.820 -0.676 0.000 1.883 133 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 133 A C 2.410 179.905 177.584 -0.150 0.000 1.186 133 A CA 2.034 53.884 52.037 -0.312 0.000 0.624 133 A CB -1.139 17.717 19.000 -0.240 0.000 0.822 133 A HN 0.439 nan 8.150 nan 0.000 0.444 134 I N -0.364 120.094 120.570 -0.186 0.000 2.252 134 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 134 I C 2.704 178.739 176.117 -0.136 0.000 1.102 134 I CA 1.318 62.567 61.300 -0.086 0.000 1.385 134 I CB -0.339 37.633 38.000 -0.047 0.000 1.064 134 I HN 0.226 nan 8.210 nan 0.000 0.414 135 S N 0.152 115.700 115.700 -0.254 0.000 2.365 135 S HA -0.206 4.264 4.470 -0.001 0.000 0.225 135 S C 1.642 175.966 174.600 -0.460 0.000 1.039 135 S CA 1.423 59.388 58.200 -0.391 0.000 1.033 135 S CB -0.393 62.576 63.200 -0.385 0.000 0.887 135 S HN 0.436 nan 8.310 nan 0.000 0.447 136 W N 1.234 122.412 121.300 -0.204 0.000 2.388 136 W HA 0.035 4.694 4.660 -0.001 0.000 0.294 136 W C 2.313 178.873 176.519 0.069 0.000 1.212 136 W CA -0.105 57.210 57.345 -0.050 0.000 1.271 136 W CB -1.550 27.942 29.460 0.054 0.000 1.126 136 W HN 0.129 nan 8.180 nan 0.000 0.535 137 V N 0.074 120.162 119.914 0.290 0.000 2.343 137 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 137 V C 2.535 178.820 176.094 0.317 0.000 1.051 137 V CA 2.223 64.695 62.300 0.286 0.000 1.036 137 V CB -1.337 30.596 31.823 0.184 0.000 0.654 137 V HN 0.160 nan 8.190 nan 0.000 0.451 138 S N -1.058 114.739 115.700 0.162 0.000 2.359 138 S HA -0.258 4.212 4.470 -0.001 0.000 0.224 138 S C 2.034 176.853 174.600 0.366 0.000 1.035 138 S CA 1.833 60.148 58.200 0.193 0.000 1.018 138 S CB -0.373 62.819 63.200 -0.015 0.000 0.876 138 S HN 0.725 nan 8.310 nan 0.000 0.448 139 H N -0.244 119.016 119.070 0.317 0.000 2.321 139 H HA -0.041 4.515 4.556 -0.001 0.000 0.300 139 H C 1.857 177.347 175.328 0.270 0.000 1.087 139 H CA 1.500 57.714 56.048 0.278 0.000 1.319 139 H CB -1.146 28.785 29.762 0.281 0.000 1.379 139 H HN 0.554 nan 8.280 nan 0.000 0.501 140 F N 1.683 121.833 119.950 0.333 0.000 2.095 140 F HA -0.230 4.297 4.527 -0.001 0.000 0.298 140 F C 2.237 178.205 175.800 0.279 0.000 1.104 140 F CA 1.878 60.029 58.000 0.251 0.000 1.232 140 F CB -0.477 38.643 39.000 0.200 0.000 0.987 140 F HN 0.029 nan 8.300 nan 0.000 0.475 141 T N 1.417 116.142 114.554 0.286 0.000 2.770 141 T HA -0.125 4.225 4.350 -0.001 0.000 0.263 141 T C 2.186 176.861 174.700 -0.043 0.000 1.039 141 T CA 1.529 63.741 62.100 0.187 0.000 1.142 141 T CB -0.635 68.469 68.868 0.392 0.000 0.868 141 T HN 0.222 nan 8.240 nan 0.000 0.435 142 L N 0.877 122.146 121.223 0.077 0.000 1.990 142 L HA -0.131 4.209 4.340 -0.001 0.000 0.213 142 L C 3.001 179.848 176.870 -0.039 0.000 1.072 142 L CA 1.664 56.505 54.840 0.002 0.000 0.755 142 L CB -1.068 41.098 42.059 0.179 0.000 0.889 142 L HN 0.396 nan 8.230 nan 0.000 0.432 143 G N -0.888 107.909 108.800 -0.005 0.000 2.446 143 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.217 143 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.217 143 G C 1.718 176.551 174.900 -0.111 0.000 1.168 143 G CA 0.906 45.982 45.100 -0.040 0.000 0.771 143 G HN 0.514 nan 8.290 nan 0.000 0.551 144 A N -0.093 122.593 122.820 -0.224 0.000 1.902 144 A HA 0.076 4.396 4.320 -0.001 0.000 0.217 144 A C 2.616 180.087 177.584 -0.187 0.000 1.181 144 A CA 1.931 53.827 52.037 -0.235 0.000 0.623 144 A CB -0.592 18.211 19.000 -0.329 0.000 0.818 144 A HN 0.281 nan 8.150 nan 0.000 0.443 145 V N -0.116 119.663 119.914 -0.225 0.000 2.379 145 V HA -0.196 3.924 4.120 -0.001 0.000 0.245 145 V C 2.504 178.511 176.094 -0.145 0.000 1.044 145 V CA 1.742 63.905 62.300 -0.227 0.000 1.036 145 V CB -0.693 30.942 31.823 -0.312 0.000 0.664 145 V HN 0.556 nan 8.190 nan 0.000 0.453 146 L N -0.309 120.848 121.223 -0.111 0.000 2.191 146 L HA -0.139 4.200 4.340 -0.001 0.000 0.212 146 L C 2.545 179.388 176.870 -0.044 0.000 1.103 146 L CA 1.361 56.158 54.840 -0.070 0.000 0.769 146 L CB -0.475 41.557 42.059 -0.045 0.000 0.908 146 L HN 0.385 nan 8.230 nan 0.000 0.438 147 E N -0.616 119.576 120.200 -0.013 0.000 2.230 147 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 147 E C 1.944 178.633 176.600 0.147 0.000 0.987 147 E CA 0.457 56.913 56.400 0.094 0.000 0.841 147 E CB 0.161 29.921 29.700 0.101 0.000 0.783 147 E HN 0.557 nan 8.360 nan 0.000 0.481 148 Q N 0.844 120.654 119.800 0.017 0.000 2.062 148 Q HA -0.101 4.238 4.340 -0.001 0.000 0.196 148 Q C 1.998 177.989 176.000 -0.014 0.000 0.967 148 Q CA 0.836 56.637 55.803 -0.003 0.000 0.832 148 Q CB 0.232 28.924 28.738 -0.076 0.000 0.899 148 Q HN 0.243 nan 8.270 nan 0.000 0.442 149 Q N -0.162 119.605 119.800 -0.054 0.000 2.291 149 Q HA -0.175 4.164 4.340 -0.001 0.000 0.205 149 Q C 1.538 177.499 176.000 -0.064 0.000 0.970 149 Q CA 0.999 56.763 55.803 -0.064 0.000 0.876 149 Q CB 0.202 28.891 28.738 -0.081 0.000 0.935 149 Q HN 0.263 nan 8.270 nan 0.000 0.455 150 E N 0.437 120.588 120.200 -0.082 0.000 2.014 150 E HA -0.083 4.267 4.350 -0.001 0.000 0.190 150 E C -0.163 176.325 176.600 -0.188 0.000 0.980 150 E CA 0.836 57.132 56.400 -0.175 0.000 0.807 150 E CB 0.079 29.605 29.700 -0.289 0.000 0.770 150 E HN 0.345 nan 8.360 nan 0.000 0.451 151 H N 0.914 119.961 119.070 -0.038 0.000 3.232 151 H HA 0.312 4.867 4.556 -0.001 0.000 0.254 151 H C 0.685 175.991 175.328 -0.036 0.000 1.213 151 H CA 0.554 56.582 56.048 -0.033 0.000 1.503 151 H CB -0.803 28.940 29.762 -0.031 0.000 1.563 151 H HN 0.504 nan 8.280 nan 0.000 0.490 167 P HA 0.509 nan 4.420 nan 0.000 0.284 167 P C -2.467 174.831 177.300 -0.004 0.000 1.258 167 P CA -1.511 61.587 63.100 -0.003 0.000 0.824 167 P CB 1.040 32.738 31.700 -0.003 0.000 1.038 168 P HA -0.105 nan 4.420 nan 0.000 0.215 168 P C 1.573 178.871 177.300 -0.003 0.000 1.157 168 P CA 1.293 64.391 63.100 -0.003 0.000 0.863 168 P CB 0.139 31.838 31.700 -0.002 0.000 0.787 169 L N -0.963 120.259 121.223 -0.003 0.000 2.109 169 L HA -0.087 4.253 4.340 -0.001 0.000 0.207 169 L C 2.802 179.669 176.870 -0.004 0.000 1.086 169 L CA 0.761 55.600 54.840 -0.003 0.000 0.760 169 L CB -1.053 41.005 42.059 -0.001 0.000 0.910 169 L HN -0.057 nan 8.230 nan 0.000 0.437 170 L N 0.290 121.510 121.223 -0.005 0.000 1.989 170 L HA -0.251 4.089 4.340 -0.001 0.000 0.211 170 L C 2.762 179.626 176.870 -0.010 0.000 1.071 170 L CA 1.833 56.667 54.840 -0.008 0.000 0.749 170 L CB -0.603 41.450 42.059 -0.010 0.000 0.890 170 L HN 0.311 nan 8.230 nan 0.000 0.431 171 R N -0.229 120.266 120.500 -0.009 0.000 2.143 171 R HA -0.279 4.060 4.340 -0.001 0.000 0.239 171 R C 2.062 178.356 176.300 -0.009 0.000 1.126 171 R CA 2.337 58.432 56.100 -0.009 0.000 0.927 171 R CB -0.307 29.988 30.300 -0.007 0.000 0.860 171 R HN 0.315 nan 8.270 nan 0.000 0.433 172 E N -0.670 119.527 120.200 -0.006 0.000 2.333 172 E HA -0.084 4.265 4.350 -0.001 0.000 0.198 172 E C 1.162 177.759 176.600 -0.005 0.000 1.007 172 E CA 1.198 57.595 56.400 -0.005 0.000 0.845 172 E CB 0.138 29.837 29.700 -0.003 0.000 0.766 172 E HN 0.432 nan 8.360 nan 0.000 0.507 173 A N -0.658 122.158 122.820 -0.006 0.000 2.303 173 A HA 0.150 4.469 4.320 -0.001 0.000 0.217 173 A C 1.769 179.347 177.584 -0.011 0.000 1.205 173 A CA -0.124 51.910 52.037 -0.006 0.000 0.875 173 A CB -0.196 18.802 19.000 -0.003 0.000 0.910 173 A HN 0.276 nan 8.150 nan 0.000 0.501 174 L N 0.803 122.018 121.223 -0.015 0.000 2.013 174 L HA -0.323 4.017 4.340 -0.001 0.000 0.212 174 L C 2.742 179.601 176.870 -0.020 0.000 1.073 174 L CA 2.813 57.641 54.840 -0.021 0.000 0.753 174 L CB -0.546 41.500 42.059 -0.020 0.000 0.890 174 L HN 0.693 nan 8.230 nan 0.000 0.432 175 Q N -0.484 119.307 119.800 -0.015 0.000 2.404 175 Q HA -0.223 4.117 4.340 -0.001 0.000 0.214 175 Q C 1.482 177.472 176.000 -0.016 0.000 0.992 175 Q CA 2.418 58.212 55.803 -0.014 0.000 0.899 175 Q CB -0.623 28.109 28.738 -0.010 0.000 0.921 175 Q HN 0.726 nan 8.270 nan 0.000 0.453 176 I N -1.653 118.906 120.570 -0.018 0.000 4.018 176 I HA 0.134 4.303 4.170 -0.001 0.000 0.337 176 I C 1.716 177.816 176.117 -0.028 0.000 1.327 176 I CA -0.186 61.100 61.300 -0.023 0.000 1.100 176 I CB -0.038 37.949 38.000 -0.022 0.000 1.025 176 I HN 0.172 nan 8.210 nan 0.000 0.396 177 M N 1.928 121.510 119.600 -0.030 0.000 2.077 177 M HA -0.136 4.344 4.480 -0.001 0.000 0.261 177 M C 1.512 177.788 176.300 -0.040 0.000 1.070 177 M CA 1.896 57.173 55.300 -0.039 0.000 1.125 177 M CB -0.138 32.434 32.600 -0.046 0.000 1.339 177 M HN 0.361 nan 8.290 nan 0.000 0.409 178 D N -0.899 119.481 120.400 -0.034 0.000 2.018 178 D HA 0.040 4.680 4.640 -0.001 0.000 0.296 178 D C 1.293 177.577 176.300 -0.027 0.000 1.100 178 D CA 1.071 55.054 54.000 -0.029 0.000 0.986 178 D CB -1.118 39.668 40.800 -0.024 0.000 1.127 178 D HN 0.477 nan 8.370 nan 0.000 0.421 179 S N -0.258 115.429 115.700 -0.023 0.000 3.949 179 S HA -0.384 4.086 4.470 -0.001 0.000 0.534 179 S C 0.463 175.049 174.600 -0.024 0.000 1.062 179 S CA 2.030 60.217 58.200 -0.021 0.000 3.458 179 S CB -2.354 60.834 63.200 -0.019 0.000 2.216 179 S HN 0.767 nan 8.310 nan 0.000 0.468 180 D N 2.941 123.324 120.400 -0.028 0.000 2.344 180 D HA 0.388 5.027 4.640 -0.001 0.000 0.244 180 D C 1.100 177.380 176.300 -0.033 0.000 1.134 180 D CA 0.202 54.184 54.000 -0.031 0.000 0.930 180 D CB 0.876 41.654 40.800 -0.037 0.000 1.175 180 D HN 0.534 nan 8.370 nan 0.000 0.437 181 D N 1.635 122.014 120.400 -0.035 0.000 2.347 181 D HA 0.040 4.679 4.640 -0.001 0.000 0.213 181 D C 1.106 177.380 176.300 -0.045 0.000 0.985 181 D CA 0.764 54.738 54.000 -0.042 0.000 0.879 181 D CB 0.280 41.049 40.800 -0.051 0.000 0.919 181 D HN 0.591 nan 8.370 nan 0.000 0.526 182 G N 0.865 109.646 108.800 -0.033 0.000 2.227 182 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.168 182 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.168 182 G C 0.796 175.712 174.900 0.027 0.000 1.006 182 G CA 0.304 45.394 45.100 -0.016 0.000 0.684 182 G HN 0.378 nan 8.290 nan 0.000 0.489 183 E N 0.159 120.367 120.200 0.013 0.000 2.028 183 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 183 E C 2.193 178.847 176.600 0.090 0.000 0.988 183 E CA 1.555 57.996 56.400 0.068 0.000 0.799 183 E CB -0.102 29.614 29.700 0.027 0.000 0.755 183 E HN 0.623 nan 8.360 nan 0.000 0.447 184 Q N 0.185 119.973 119.800 -0.019 0.000 2.061 184 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 184 Q C 2.070 177.934 176.000 -0.227 0.000 0.984 184 Q CA 1.725 57.430 55.803 -0.164 0.000 0.846 184 Q CB -0.243 28.356 28.738 -0.231 0.000 0.902 184 Q HN 0.299 nan 8.270 nan 0.000 0.421 185 A N 0.554 123.318 122.820 -0.092 0.000 1.883 185 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 185 A C 1.907 179.579 177.584 0.147 0.000 1.186 185 A CA 1.508 53.545 52.037 -0.000 0.000 0.624 185 A CB -1.181 17.842 19.000 0.038 0.000 0.822 185 A HN 0.664 nan 8.150 nan 0.000 0.444 186 F N 0.592 120.578 119.950 0.060 0.000 2.095 186 F HA -0.172 4.355 4.527 -0.001 0.000 0.298 186 F C 1.877 177.821 175.800 0.240 0.000 1.104 186 F CA 1.920 60.016 58.000 0.161 0.000 1.232 186 F CB -0.297 38.732 39.000 0.047 0.000 0.987 186 F HN 0.146 nan 8.300 nan 0.000 0.475 187 L N -0.880 120.368 121.223 0.042 0.000 2.072 187 L HA -0.198 4.141 4.340 -0.001 0.000 0.205 187 L C 2.566 179.471 176.870 0.058 0.000 1.079 187 L CA 1.024 55.842 54.840 -0.036 0.000 0.752 187 L CB -1.036 41.090 42.059 0.112 0.000 0.906 187 L HN 0.130 nan 8.230 nan 0.000 0.436 188 H N -0.043 119.001 119.070 -0.043 0.000 2.352 188 H HA -0.116 4.439 4.556 -0.001 0.000 0.299 188 H C 2.226 177.492 175.328 -0.102 0.000 1.097 188 H CA 1.316 57.333 56.048 -0.051 0.000 1.311 188 H CB -0.723 29.033 29.762 -0.009 0.000 1.377 188 H HN 0.286 nan 8.280 nan 0.000 0.504 189 G N -0.132 108.691 108.800 0.039 0.000 2.464 189 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.217 189 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.217 189 G C 1.745 176.321 174.900 -0.540 0.000 1.138 189 G CA 0.523 45.525 45.100 -0.163 0.000 0.793 189 G HN 0.322 nan 8.290 nan 0.000 0.539 190 L N 0.609 121.555 121.223 -0.462 0.000 2.056 190 L HA 0.110 4.450 4.340 -0.001 0.000 0.207 190 L C 2.491 179.199 176.870 -0.270 0.000 1.078 190 L CA 1.966 56.532 54.840 -0.456 0.000 0.749 190 L CB -0.417 41.353 42.059 -0.483 0.000 0.901 190 L HN 0.154 nan 8.230 nan 0.000 0.433 191 E N -0.503 119.579 120.200 -0.197 0.000 2.077 191 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 191 E C 2.270 178.793 176.600 -0.129 0.000 0.989 191 E CA 1.513 57.833 56.400 -0.135 0.000 0.800 191 E CB -0.271 29.361 29.700 -0.113 0.000 0.746 191 E HN 0.521 nan 8.360 nan 0.000 0.452 192 S N 0.226 115.833 115.700 -0.154 0.000 2.370 192 S HA -0.175 4.294 4.470 -0.001 0.000 0.226 192 S C 1.817 176.339 174.600 -0.131 0.000 1.033 192 S CA 1.193 59.312 58.200 -0.134 0.000 1.011 192 S CB -0.380 62.736 63.200 -0.140 0.000 0.852 192 S HN 0.275 nan 8.310 nan 0.000 0.457 193 L N 1.710 122.810 121.223 -0.205 0.000 2.056 193 L HA 0.101 4.441 4.340 -0.001 0.000 0.207 193 L C 1.915 178.791 176.870 0.009 0.000 1.078 193 L CA 1.486 56.234 54.840 -0.153 0.000 0.749 193 L CB -0.471 41.416 42.059 -0.287 0.000 0.901 193 L HN 0.268 nan 8.230 nan 0.000 0.433 194 I N -0.617 119.966 120.570 0.022 0.000 2.286 194 I HA -0.272 3.897 4.170 -0.001 0.000 0.248 194 I C 2.644 178.855 176.117 0.157 0.000 1.115 194 I CA 1.171 62.556 61.300 0.141 0.000 1.392 194 I CB -0.337 37.688 38.000 0.042 0.000 1.065 194 I HN 0.312 nan 8.210 nan 0.000 0.418 195 R N 1.733 122.264 120.500 0.051 0.000 2.081 195 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 195 R C 2.161 178.520 176.300 0.099 0.000 1.131 195 R CA 1.913 58.044 56.100 0.053 0.000 0.960 195 R CB -1.279 29.016 30.300 -0.008 0.000 0.856 195 R HN 0.317 nan 8.270 nan 0.000 0.436 196 G N 0.545 109.388 108.800 0.073 0.000 2.422 196 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.218 196 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.218 196 G C 1.529 176.518 174.900 0.148 0.000 1.146 196 G CA 1.029 46.171 45.100 0.070 0.000 0.769 196 G HN 0.377 nan 8.290 nan 0.000 0.547 197 I N 0.133 120.854 120.570 0.252 0.000 2.394 197 I HA -0.079 4.091 4.170 -0.001 0.000 0.251 197 I C 2.641 178.989 176.117 0.385 0.000 1.136 197 I CA 0.808 62.332 61.300 0.373 0.000 1.425 197 I CB -0.238 38.071 38.000 0.515 0.000 1.079 197 I HN 0.237 nan 8.210 nan 0.000 0.425 198 E N 0.763 121.252 120.200 0.481 0.000 2.031 198 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 198 E C 2.377 179.106 176.600 0.214 0.000 0.994 198 E CA 1.562 58.239 56.400 0.462 0.000 0.800 198 E CB 0.017 29.910 29.700 0.321 0.000 0.752 198 E HN 0.242 nan 8.360 nan 0.000 0.447 199 V N 1.160 121.164 119.914 0.150 0.000 2.231 199 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 199 V C 2.531 178.664 176.094 0.064 0.000 1.054 199 V CA 2.342 64.693 62.300 0.084 0.000 1.015 199 V CB -0.665 31.195 31.823 0.061 0.000 0.638 199 V HN 0.298 nan 8.190 nan 0.000 0.444 200 Q N -0.224 119.623 119.800 0.079 0.000 2.061 200 Q HA -0.208 4.131 4.340 -0.001 0.000 0.204 200 Q C 2.125 178.128 176.000 0.005 0.000 0.984 200 Q CA 2.081 57.920 55.803 0.060 0.000 0.846 200 Q CB -0.649 28.157 28.738 0.113 0.000 0.902 200 Q HN 0.556 nan 8.270 nan 0.000 0.421 201 L N 0.335 121.536 121.223 -0.035 0.000 1.989 201 L HA -0.187 4.152 4.340 -0.001 0.000 0.211 201 L C 2.196 178.987 176.870 -0.132 0.000 1.071 201 L CA 2.767 57.484 54.840 -0.205 0.000 0.749 201 L CB -1.410 40.379 42.059 -0.449 0.000 0.890 201 L HN 0.638 nan 8.230 nan 0.000 0.431 202 T N -2.390 112.140 114.554 -0.040 0.000 2.867 202 T HA -0.071 4.278 4.350 -0.001 0.000 0.268 202 T C 1.991 176.679 174.700 -0.020 0.000 1.057 202 T CA 0.965 63.055 62.100 -0.017 0.000 1.136 202 T CB -0.629 68.257 68.868 0.030 0.000 0.874 202 T HN 0.409 nan 8.240 nan 0.000 0.466 203 A N 1.633 124.446 122.820 -0.011 0.000 2.032 203 A HA 0.155 4.474 4.320 -0.001 0.000 0.221 203 A C 1.685 179.256 177.584 -0.021 0.000 1.165 203 A CA 1.510 53.542 52.037 -0.009 0.000 0.645 203 A CB -0.736 18.265 19.000 0.002 0.000 0.807 203 A HN 0.519 nan 8.150 nan 0.000 0.453 204 L N -3.814 117.385 121.223 -0.041 0.000 4.932 204 L HA -0.231 4.108 4.340 -0.001 0.000 0.053 204 L C 0.396 177.249 176.870 -0.028 0.000 3.391 204 L CA 2.139 56.950 54.840 -0.048 0.000 1.344 204 L CB -1.043 40.990 42.059 -0.043 0.000 3.088 204 L HN 0.488 nan 8.230 nan 0.000 0.942 205 L N 0.116 121.328 121.223 -0.019 0.000 2.727 205 L HA 0.260 4.600 4.340 -0.001 0.000 0.255 205 L C -0.658 176.209 176.870 -0.006 0.000 0.983 205 L CA -0.559 54.276 54.840 -0.008 0.000 0.945 205 L CB 1.528 43.587 42.059 0.000 0.000 1.242 205 L HN 0.498 nan 8.230 nan 0.000 0.449 206 Q N 1.875 121.672 119.800 -0.005 0.000 2.471 206 Q HA 0.394 4.733 4.340 -0.001 0.000 0.223 206 Q C 0.033 176.034 176.000 0.001 0.000 1.045 206 Q CA -0.081 55.721 55.803 -0.002 0.000 0.956 206 Q CB 1.182 29.918 28.738 -0.002 0.000 1.249 206 Q HN 0.444 nan 8.270 nan 0.000 0.549 207 I N 1.136 121.708 120.570 0.002 0.000 2.587 207 I HA 0.037 4.206 4.170 -0.001 0.000 0.284 207 I C 0.048 176.169 176.117 0.005 0.000 1.134 207 I CA -0.021 61.282 61.300 0.005 0.000 1.410 207 I CB -0.016 37.986 38.000 0.004 0.000 1.392 207 I HN 0.293 nan 8.210 nan 0.000 0.545 208 V N 0.000 119.919 119.914 0.008 0.000 2.409 208 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 208 V CA 0.000 62.306 62.300 0.009 0.000 1.235 208 V CB 0.000 31.831 31.823 0.014 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556