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 1yxy_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPTKEKLMEQ LKGGIIVSCQ ALPGEPLYSE TGGIMPLMAK AAQEAGAVGI DATA SEQUENCE RANSVRDIKE IQAITDLPII GIIKKDYPPQ EPFITATMTE VDQLAALNIA DATA SEQUENCE VIAMDCTKRD RHDGLDIASF IRQVKEKYPN QLLMADISTF DEGLVAHQAG DATA SEQUENCE IDFVGTTLSG YTPYSRQEAG PDVALIEALC KAGIAVIAEG KIHSPEEAKK DATA SEQUENCE INDLGVAGIV VGGAITRPKE IAERFIEALK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.613 176.600 0.022 0.000 0.988 4 K CA 0.000 56.296 56.287 0.015 0.000 0.838 4 K CB 0.000 32.505 32.500 0.009 0.000 1.064 5 P HA 0.176 nan 4.420 nan 0.000 0.281 5 P C -0.622 176.707 177.300 0.048 0.000 1.249 5 P CA -0.075 63.047 63.100 0.036 0.000 0.810 5 P CB 1.255 32.978 31.700 0.039 0.000 1.008 6 T N -1.793 112.786 114.554 0.043 0.000 2.802 6 T HA 0.073 4.423 4.350 0.000 0.000 0.305 6 T C 1.217 175.960 174.700 0.072 0.000 1.053 6 T CA -0.436 61.691 62.100 0.044 0.000 1.058 6 T CB 1.031 69.916 68.868 0.029 0.000 0.988 6 T HN 0.530 nan 8.240 nan 0.000 0.539 7 K N 0.474 120.912 120.400 0.063 0.000 2.032 7 K HA -0.233 4.088 4.320 0.000 0.000 0.209 7 K C 2.266 178.931 176.600 0.109 0.000 1.048 7 K CA 1.976 58.318 56.287 0.092 0.000 0.927 7 K CB -0.261 32.211 32.500 -0.046 0.000 0.712 7 K HN 0.882 nan 8.250 nan 0.000 0.441 8 E N 0.400 120.634 120.200 0.056 0.000 2.058 8 E HA -0.236 4.114 4.350 0.000 0.000 0.194 8 E C 1.758 178.396 176.600 0.062 0.000 0.997 8 E CA 1.322 57.754 56.400 0.053 0.000 0.801 8 E CB 0.136 29.854 29.700 0.030 0.000 0.746 8 E HN 0.145 nan 8.360 nan 0.000 0.450 9 K N 0.427 120.861 120.400 0.055 0.000 2.057 9 K HA -0.141 4.180 4.320 0.000 0.000 0.206 9 K C 2.269 178.902 176.600 0.056 0.000 1.050 9 K CA 0.592 56.907 56.287 0.047 0.000 0.935 9 K CB -0.537 31.984 32.500 0.036 0.000 0.715 9 K HN 0.213 nan 8.250 nan 0.000 0.439 10 L N 1.225 122.498 121.223 0.083 0.000 2.046 10 L HA -0.087 4.254 4.340 0.000 0.000 0.208 10 L C 2.257 179.177 176.870 0.082 0.000 1.077 10 L CA 1.533 56.422 54.840 0.082 0.000 0.747 10 L CB -0.389 41.747 42.059 0.128 0.000 0.896 10 L HN 0.119 nan 8.230 nan 0.000 0.432 11 M N -0.997 118.688 119.600 0.143 0.000 2.149 11 M HA -0.242 4.238 4.480 0.000 0.000 0.261 11 M C 2.094 178.435 176.300 0.068 0.000 1.064 11 M CA 1.819 57.198 55.300 0.132 0.000 1.102 11 M CB -0.390 32.309 32.600 0.166 0.000 1.369 11 M HN 0.314 nan 8.290 nan 0.000 0.408 12 E N -0.125 120.107 120.200 0.055 0.000 2.077 12 E HA -0.274 4.076 4.350 0.000 0.000 0.193 12 E C 1.973 178.587 176.600 0.023 0.000 0.989 12 E CA 1.373 57.794 56.400 0.035 0.000 0.800 12 E CB -0.126 29.592 29.700 0.030 0.000 0.746 12 E HN 0.402 nan 8.360 nan 0.000 0.452 13 Q N 0.976 120.787 119.800 0.020 0.000 2.079 13 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 13 Q C 1.885 177.882 176.000 -0.004 0.000 0.974 13 Q CA 1.393 57.200 55.803 0.006 0.000 0.840 13 Q CB -0.082 28.657 28.738 0.002 0.000 0.898 13 Q HN 0.284 nan 8.270 nan 0.000 0.430 14 L N 0.113 121.330 121.223 -0.009 0.000 2.270 14 L HA 0.082 4.423 4.340 0.000 0.000 0.210 14 L C 1.131 177.994 176.870 -0.011 0.000 1.104 14 L CA 0.106 54.930 54.840 -0.028 0.000 0.804 14 L CB -0.327 41.691 42.059 -0.068 0.000 0.937 14 L HN 0.096 nan 8.230 nan 0.000 0.450 15 K N 1.141 121.546 120.400 0.007 0.000 2.491 15 K HA 0.041 4.361 4.320 0.000 0.000 0.279 15 K C 1.038 177.642 176.600 0.007 0.000 1.026 15 K CA 0.864 57.159 56.287 0.014 0.000 1.070 15 K CB 0.206 32.720 32.500 0.022 0.000 0.887 15 K HN 0.261 nan 8.250 nan 0.000 0.481 16 G N 2.506 111.310 108.800 0.007 0.000 2.168 16 G HA2 -0.246 3.715 3.960 0.000 0.000 0.257 16 G HA3 -0.246 3.715 3.960 0.000 0.000 0.257 16 G C 0.255 175.156 174.900 0.001 0.000 0.997 16 G CA 0.222 45.325 45.100 0.005 0.000 0.708 16 G HN 0.949 nan 8.290 nan 0.000 0.520 17 G N -1.391 107.407 108.800 -0.003 0.000 3.013 17 G HA2 0.716 4.676 3.960 0.000 0.000 0.278 17 G HA3 0.716 4.676 3.960 0.000 0.000 0.278 17 G C -0.713 174.182 174.900 -0.009 0.000 1.353 17 G CA -0.966 44.130 45.100 -0.005 0.000 1.043 17 G HN 0.364 nan 8.290 nan 0.000 0.523 18 I N 0.699 121.264 120.570 -0.009 0.000 2.406 18 I HA 0.391 4.561 4.170 0.000 0.000 0.290 18 I C -0.375 175.732 176.117 -0.016 0.000 0.999 18 I CA -0.522 60.772 61.300 -0.009 0.000 1.124 18 I CB 1.466 39.466 38.000 -0.001 0.000 1.289 18 I HN 0.253 nan 8.210 nan 0.000 0.441 19 I N 6.142 126.697 120.570 -0.024 0.000 2.353 19 I HA 0.311 4.482 4.170 0.000 0.000 0.293 19 I C -0.137 175.969 176.117 -0.019 0.000 0.992 19 I CA -0.722 60.560 61.300 -0.031 0.000 1.268 19 I CB 1.706 39.675 38.000 -0.053 0.000 1.387 19 I HN 0.136 nan 8.210 nan 0.000 0.478 20 V N 5.110 125.015 119.914 -0.015 0.000 2.370 20 V HA 0.215 4.335 4.120 0.000 0.000 0.283 20 V C 0.267 176.357 176.094 -0.007 0.000 1.023 20 V CA -0.494 61.803 62.300 -0.005 0.000 0.857 20 V CB 1.513 33.336 31.823 0.000 0.000 0.985 20 V HN 0.787 nan 8.190 nan 0.000 0.443 21 S N 4.256 119.955 115.700 -0.002 0.000 2.474 21 S HA 0.230 4.700 4.470 0.000 0.000 0.276 21 S C -0.142 174.462 174.600 0.006 0.000 1.227 21 S CA -0.443 57.755 58.200 -0.003 0.000 1.050 21 S CB -0.010 63.188 63.200 -0.004 0.000 0.939 21 S HN 0.838 nan 8.310 nan 0.000 0.490 22 C N 6.387 125.690 119.300 0.005 0.000 2.439 22 C HA 0.500 4.960 4.460 0.000 0.000 0.298 22 C C 0.016 175.017 174.990 0.019 0.000 1.094 22 C CA -0.787 58.238 59.018 0.011 0.000 1.609 22 C CB -1.242 26.501 27.740 0.006 0.000 1.723 22 C HN 0.829 nan 8.230 nan 0.000 0.423 23 Q N 1.252 121.068 119.800 0.027 0.000 2.377 23 Q HA 0.812 5.152 4.340 0.000 0.000 0.271 23 Q C -0.762 175.274 176.000 0.060 0.000 1.077 23 Q CA -0.416 55.412 55.803 0.042 0.000 0.820 23 Q CB 2.624 31.382 28.738 0.033 0.000 1.347 23 Q HN 0.679 nan 8.270 nan 0.000 0.444 24 A N 2.715 125.592 122.820 0.096 0.000 2.466 24 A HA 0.527 4.847 4.320 0.000 0.000 0.284 24 A C -1.258 176.438 177.584 0.186 0.000 1.049 24 A CA -0.538 51.579 52.037 0.133 0.000 0.760 24 A CB 0.713 19.805 19.000 0.152 0.000 1.274 24 A HN 0.658 nan 8.150 nan 0.000 0.412 25 L N 2.555 123.820 121.223 0.069 0.000 2.379 25 L HA 0.440 4.780 4.340 0.000 0.000 0.269 25 L C -2.105 174.585 176.870 -0.300 0.000 1.084 25 L CA -2.278 52.519 54.840 -0.071 0.000 0.802 25 L CB 1.312 43.340 42.059 -0.052 0.000 1.175 25 L HN 0.391 nan 8.230 nan 0.000 0.448 26 P HA -0.008 nan 4.420 nan 0.000 0.261 26 P C 0.650 177.755 177.300 -0.324 0.000 1.173 26 P CA 1.069 63.630 63.100 -0.898 0.000 0.760 26 P CB 0.556 31.828 31.700 -0.713 0.000 0.783 27 G N 1.803 110.504 108.800 -0.165 0.000 2.254 27 G HA2 -0.200 3.760 3.960 0.000 0.000 0.225 27 G HA3 -0.200 3.760 3.960 0.000 0.000 0.225 27 G C 0.082 174.980 174.900 -0.004 0.000 1.003 27 G CA -0.367 44.697 45.100 -0.060 0.000 0.622 27 G HN 0.544 nan 8.290 nan 0.000 0.507 28 E N 1.532 121.743 120.200 0.019 0.000 2.349 28 E HA 0.330 4.680 4.350 0.000 0.000 0.265 28 E C -1.202 175.451 176.600 0.088 0.000 1.064 28 E CA -1.316 55.116 56.400 0.054 0.000 0.886 28 E CB 1.443 31.182 29.700 0.065 0.000 1.036 28 E HN 0.145 nan 8.360 nan 0.000 0.413 29 P HA -0.109 nan 4.420 nan 0.000 0.220 29 P C 0.681 178.015 177.300 0.058 0.000 1.148 29 P CA 0.916 64.048 63.100 0.053 0.000 0.803 29 P CB 0.278 31.998 31.700 0.032 0.000 0.782 30 L N -2.313 118.950 121.223 0.066 0.000 2.628 30 L HA 0.186 4.527 4.340 0.000 0.000 0.229 30 L C 0.706 177.617 176.870 0.068 0.000 1.137 30 L CA -0.557 54.312 54.840 0.049 0.000 0.909 30 L CB -1.441 40.639 42.059 0.035 0.000 1.137 30 L HN -0.073 nan 8.230 nan 0.000 0.470 31 Y N 0.097 120.397 120.300 0.001 0.000 2.402 31 Y HA 0.369 4.919 4.550 0.000 0.000 0.333 31 Y C 0.508 176.407 175.900 -0.001 0.000 1.076 31 Y CA -0.296 57.804 58.100 0.001 0.000 1.299 31 Y CB 0.855 39.316 38.460 0.001 0.000 1.197 31 Y HN -0.000 nan 8.280 nan 0.000 0.517 32 S N 4.824 120.077 115.700 -0.744 0.000 2.473 32 S HA 0.266 4.736 4.470 0.000 0.000 0.307 32 S C 0.539 174.650 174.600 -0.816 0.000 1.094 32 S CA -0.679 57.187 58.200 -0.557 0.000 1.070 32 S CB 1.002 64.032 63.200 -0.284 0.000 1.019 32 S HN 0.921 nan 8.310 nan 0.000 0.480 33 E N 2.026 121.961 120.200 -0.442 0.000 2.265 33 E HA -0.100 4.251 4.350 0.000 0.000 0.196 33 E C 1.194 177.701 176.600 -0.155 0.000 0.996 33 E CA 1.523 57.796 56.400 -0.211 0.000 0.832 33 E CB 0.034 29.726 29.700 -0.014 0.000 0.756 33 E HN 0.848 nan 8.360 nan 0.000 0.491 34 T N -2.734 111.725 114.554 -0.159 0.000 3.092 34 T HA 0.403 4.753 4.350 0.000 0.000 0.258 34 T C 0.973 175.605 174.700 -0.113 0.000 1.031 34 T CA 0.061 62.100 62.100 -0.102 0.000 0.925 34 T CB 0.605 69.431 68.868 -0.069 0.000 1.036 34 T HN 0.247 nan 8.240 nan 0.000 0.544 35 G N 1.175 109.868 108.800 -0.178 0.000 2.569 35 G HA2 0.183 4.143 3.960 0.000 0.000 0.259 35 G HA3 0.183 4.143 3.960 0.000 0.000 0.259 35 G C 0.834 175.670 174.900 -0.106 0.000 1.263 35 G CA 0.462 45.474 45.100 -0.147 0.000 0.928 35 G HN 1.703 nan 8.290 nan 0.000 0.572 36 G N -2.417 106.341 108.800 -0.071 0.000 2.179 36 G HA2 -0.139 3.821 3.960 0.000 0.000 0.260 36 G HA3 -0.139 3.821 3.960 0.000 0.000 0.260 36 G C 1.040 175.912 174.900 -0.046 0.000 0.977 36 G CA 1.082 46.151 45.100 -0.051 0.000 0.641 36 G HN 1.485 nan 8.290 nan 0.000 0.533 37 I N -0.180 120.358 120.570 -0.054 0.000 2.947 37 I HA 0.201 4.371 4.170 0.000 0.000 0.263 37 I C 2.793 178.896 176.117 -0.024 0.000 1.130 37 I CA 0.742 62.019 61.300 -0.039 0.000 1.448 37 I CB -1.302 36.671 38.000 -0.045 0.000 1.222 37 I HN 0.072 nan 8.210 nan 0.000 0.453 38 M N 1.624 121.210 119.600 -0.023 0.000 2.159 38 M HA -0.078 4.402 4.480 0.000 0.000 0.263 38 M C -0.310 175.985 176.300 -0.009 0.000 1.063 38 M CA 1.779 57.074 55.300 -0.008 0.000 1.110 38 M CB -2.307 30.294 32.600 0.002 0.000 1.374 38 M HN 0.083 nan 8.290 nan 0.000 0.411 39 P HA -0.128 nan 4.420 nan 0.000 0.218 39 P C 1.863 179.157 177.300 -0.011 0.000 1.148 39 P CA 1.270 64.363 63.100 -0.012 0.000 0.822 39 P CB -0.284 31.407 31.700 -0.015 0.000 0.784 40 L N -2.156 119.059 121.223 -0.012 0.000 2.093 40 L HA -0.105 4.235 4.340 0.000 0.000 0.208 40 L C 2.715 179.581 176.870 -0.006 0.000 1.085 40 L CA 1.102 55.936 54.840 -0.010 0.000 0.755 40 L CB -0.881 41.170 42.059 -0.012 0.000 0.904 40 L HN -0.043 nan 8.230 nan 0.000 0.435 41 M N 0.293 119.891 119.600 -0.005 0.000 2.117 41 M HA -0.125 4.355 4.480 0.000 0.000 0.262 41 M C 2.355 178.654 176.300 -0.001 0.000 1.065 41 M CA 2.004 57.303 55.300 -0.001 0.000 1.114 41 M CB -0.591 32.011 32.600 0.003 0.000 1.361 41 M HN 0.214 nan 8.290 nan 0.000 0.408 42 A N -0.683 122.136 122.820 -0.003 0.000 1.902 42 A HA -0.219 4.102 4.320 0.000 0.000 0.217 42 A C 2.246 179.827 177.584 -0.005 0.000 1.181 42 A CA 2.008 54.042 52.037 -0.004 0.000 0.623 42 A CB -0.761 18.235 19.000 -0.006 0.000 0.818 42 A HN 0.545 nan 8.150 nan 0.000 0.443 43 K N -0.241 120.156 120.400 -0.005 0.000 2.032 43 K HA -0.131 4.189 4.320 0.000 0.000 0.209 43 K C 2.184 178.782 176.600 -0.003 0.000 1.048 43 K CA 1.290 57.574 56.287 -0.005 0.000 0.927 43 K CB -0.363 32.134 32.500 -0.006 0.000 0.712 43 K HN 0.360 nan 8.250 nan 0.000 0.441 44 A N 1.150 123.969 122.820 -0.002 0.000 1.883 44 A HA -0.175 4.145 4.320 0.000 0.000 0.217 44 A C 2.348 179.932 177.584 0.001 0.000 1.186 44 A CA 2.135 54.172 52.037 -0.000 0.000 0.624 44 A CB -0.917 18.084 19.000 0.001 0.000 0.822 44 A HN 0.516 nan 8.150 nan 0.000 0.444 45 A N -0.979 121.841 122.820 0.000 0.000 1.883 45 A HA -0.254 4.067 4.320 0.000 0.000 0.217 45 A C 2.238 179.821 177.584 -0.002 0.000 1.186 45 A CA 1.917 53.954 52.037 0.000 0.000 0.624 45 A CB -0.671 18.328 19.000 -0.001 0.000 0.822 45 A HN 0.675 nan 8.150 nan 0.000 0.444 46 Q N -0.392 119.406 119.800 -0.003 0.000 2.061 46 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 46 Q C 1.939 177.938 176.000 -0.002 0.000 0.984 46 Q CA 1.933 57.733 55.803 -0.004 0.000 0.846 46 Q CB -0.196 28.539 28.738 -0.005 0.000 0.902 46 Q HN 0.788 nan 8.270 nan 0.000 0.421 47 E N -0.199 120.000 120.200 -0.002 0.000 2.153 47 E HA -0.177 4.173 4.350 0.000 0.000 0.194 47 E C 1.766 178.367 176.600 0.001 0.000 0.988 47 E CA 0.827 57.227 56.400 -0.001 0.000 0.811 47 E CB -0.084 29.615 29.700 -0.001 0.000 0.746 47 E HN 0.453 nan 8.360 nan 0.000 0.466 48 A N 0.273 123.094 122.820 0.001 0.000 2.066 48 A HA 0.108 4.428 4.320 0.000 0.000 0.218 48 A C 1.808 179.394 177.584 0.003 0.000 1.157 48 A CA 1.176 53.215 52.037 0.003 0.000 0.670 48 A CB -0.172 18.832 19.000 0.005 0.000 0.804 48 A HN 0.365 nan 8.150 nan 0.000 0.453 49 G N -2.451 106.350 108.800 0.001 0.000 2.143 49 G HA2 0.218 4.178 3.960 0.000 0.000 0.175 49 G HA3 0.218 4.178 3.960 0.000 0.000 0.175 49 G C 0.335 175.234 174.900 -0.002 0.000 1.004 49 G CA 0.122 45.222 45.100 -0.000 0.000 0.671 49 G HN 1.460 nan 8.290 nan 0.000 0.512 50 A N -0.163 122.655 122.820 -0.003 0.000 2.507 50 A HA 0.611 4.931 4.320 0.000 0.000 0.235 50 A C 1.758 179.335 177.584 -0.010 0.000 1.070 50 A CA 0.901 52.934 52.037 -0.007 0.000 0.768 50 A CB 0.606 19.602 19.000 -0.007 0.000 1.011 50 A HN 1.613 nan 8.150 nan 0.000 0.502 51 V N -0.393 119.511 119.914 -0.016 0.000 3.660 51 V HA 0.597 4.718 4.120 0.000 0.000 0.276 51 V C 0.747 176.824 176.094 -0.029 0.000 1.317 51 V CA 0.731 63.020 62.300 -0.019 0.000 1.097 51 V CB -0.896 30.915 31.823 -0.020 0.000 0.863 51 V HN 1.601 nan 8.190 nan 0.000 0.438 52 G N -0.109 108.672 108.800 -0.032 0.000 2.506 52 G HA2 0.597 4.557 3.960 0.000 0.000 0.292 52 G HA3 0.597 4.557 3.960 0.000 0.000 0.292 52 G C -2.008 172.872 174.900 -0.034 0.000 1.425 52 G CA -0.616 44.460 45.100 -0.040 0.000 0.788 52 G HN 0.041 nan 8.290 nan 0.000 0.490 53 I N 0.181 120.729 120.570 -0.036 0.000 2.582 53 I HA 0.539 4.710 4.170 0.000 0.000 0.292 53 I C -0.099 175.997 176.117 -0.034 0.000 1.066 53 I CA -0.778 60.505 61.300 -0.028 0.000 1.053 53 I CB 2.026 40.014 38.000 -0.020 0.000 1.241 53 I HN 0.640 nan 8.210 nan 0.000 0.421 54 R N 3.882 124.365 120.500 -0.030 0.000 2.393 54 R HA 0.836 5.176 4.340 0.000 0.000 0.310 54 R C -1.110 175.179 176.300 -0.019 0.000 0.968 54 R CA -0.332 55.749 56.100 -0.031 0.000 0.867 54 R CB 1.729 32.008 30.300 -0.035 0.000 1.124 54 R HN 0.856 nan 8.270 nan 0.000 0.450 55 A N 3.537 126.347 122.820 -0.017 0.000 2.556 55 A HA 0.390 4.710 4.320 0.000 0.000 0.294 55 A C -1.626 175.956 177.584 -0.004 0.000 1.091 55 A CA -0.924 51.109 52.037 -0.006 0.000 0.704 55 A CB 1.835 20.833 19.000 -0.004 0.000 1.300 55 A HN 0.828 nan 8.150 nan 0.000 0.406 56 N N 0.632 119.338 118.700 0.010 0.000 2.321 56 N HA 0.593 5.333 4.740 0.000 0.000 0.299 56 N C -0.652 174.878 175.510 0.033 0.000 1.048 56 N CA 0.852 53.912 53.050 0.017 0.000 0.836 56 N CB 1.602 40.104 38.487 0.025 0.000 1.269 56 N HN 2.014 nan 8.380 nan 0.000 0.486 57 S N 0.463 116.182 115.700 0.031 0.000 3.099 57 S HA -0.148 4.322 4.470 0.000 0.000 0.855 57 S C 0.704 175.321 174.600 0.028 0.000 1.015 57 S CA -0.104 58.120 58.200 0.039 0.000 1.280 57 S CB -1.126 62.111 63.200 0.062 0.000 0.907 57 S HN 0.300 nan 8.310 nan 0.000 0.246 58 V N 3.971 123.900 119.914 0.026 0.000 2.287 58 V HA -0.227 3.893 4.120 0.000 0.000 0.248 58 V C 2.912 179.015 176.094 0.016 0.000 1.053 58 V CA 2.586 64.896 62.300 0.017 0.000 1.027 58 V CB -1.074 30.760 31.823 0.018 0.000 0.646 58 V HN 0.924 nan 8.190 nan 0.000 0.447 59 R N 0.075 120.589 120.500 0.024 0.000 2.080 59 R HA -0.221 4.119 4.340 0.000 0.000 0.236 59 R C 2.079 178.385 176.300 0.011 0.000 1.137 59 R CA 2.437 58.547 56.100 0.018 0.000 0.943 59 R CB -0.461 29.855 30.300 0.026 0.000 0.846 59 R HN 0.508 nan 8.270 nan 0.000 0.431 60 D N 0.278 120.689 120.400 0.019 0.000 2.117 60 D HA -0.121 4.520 4.640 0.000 0.000 0.198 60 D C 1.956 178.259 176.300 0.004 0.000 0.982 60 D CA 1.197 55.204 54.000 0.012 0.000 0.828 60 D CB -0.167 40.648 40.800 0.025 0.000 0.967 60 D HN 0.328 nan 8.370 nan 0.000 0.464 61 I N 0.713 121.286 120.570 0.005 0.000 2.226 61 I HA -0.264 3.906 4.170 0.000 0.000 0.245 61 I C 2.216 178.330 176.117 -0.005 0.000 1.100 61 I CA 1.185 62.484 61.300 -0.002 0.000 1.374 61 I CB -0.095 37.902 38.000 -0.004 0.000 1.057 61 I HN -0.053 nan 8.210 nan 0.000 0.413 62 K N 0.508 120.906 120.400 -0.003 0.000 2.057 62 K HA -0.174 4.147 4.320 0.000 0.000 0.207 62 K C 2.019 178.615 176.600 -0.006 0.000 1.049 62 K CA 1.331 57.615 56.287 -0.005 0.000 0.931 62 K CB -0.122 32.376 32.500 -0.003 0.000 0.714 62 K HN 0.361 nan 8.250 nan 0.000 0.440 63 E N 0.647 120.843 120.200 -0.007 0.000 2.110 63 E HA -0.166 4.184 4.350 0.000 0.000 0.193 63 E C 2.039 178.633 176.600 -0.010 0.000 0.988 63 E CA 0.985 57.379 56.400 -0.010 0.000 0.804 63 E CB -0.075 29.617 29.700 -0.015 0.000 0.745 63 E HN 0.295 nan 8.360 nan 0.000 0.458 64 I N 1.074 121.639 120.570 -0.008 0.000 2.286 64 I HA -0.266 3.905 4.170 0.000 0.000 0.245 64 I C 2.488 178.599 176.117 -0.009 0.000 1.104 64 I CA 1.016 62.311 61.300 -0.009 0.000 1.397 64 I CB -0.173 37.822 38.000 -0.008 0.000 1.072 64 I HN 0.077 nan 8.210 nan 0.000 0.417 65 Q N 0.520 120.315 119.800 -0.009 0.000 2.181 65 Q HA -0.218 4.122 4.340 0.000 0.000 0.205 65 Q C 2.369 178.364 176.000 -0.008 0.000 0.980 65 Q CA 1.686 57.484 55.803 -0.009 0.000 0.862 65 Q CB -0.254 28.479 28.738 -0.009 0.000 0.905 65 Q HN 0.593 nan 8.270 nan 0.000 0.429 66 A N 0.719 123.534 122.820 -0.008 0.000 2.067 66 A HA -0.127 4.193 4.320 0.000 0.000 0.219 66 A C 1.799 179.379 177.584 -0.007 0.000 1.158 66 A CA 1.260 53.293 52.037 -0.007 0.000 0.661 66 A CB -0.255 18.740 19.000 -0.008 0.000 0.801 66 A HN 0.485 nan 8.150 nan 0.000 0.452 67 I N -5.581 114.985 120.570 -0.008 0.000 4.227 67 I HA 0.334 4.505 4.170 0.000 0.000 0.334 67 I C 0.412 176.525 176.117 -0.007 0.000 1.341 67 I CA 0.265 61.561 61.300 -0.007 0.000 1.123 67 I CB 0.416 38.411 38.000 -0.008 0.000 1.097 67 I HN -0.053 nan 8.210 nan 0.000 0.399 68 T N -0.342 114.207 114.554 -0.007 0.000 2.916 68 T HA 0.362 4.712 4.350 0.000 0.000 0.305 68 T C -0.665 174.031 174.700 -0.007 0.000 1.119 68 T CA -0.427 61.669 62.100 -0.007 0.000 1.008 68 T CB 1.524 70.388 68.868 -0.008 0.000 1.129 68 T HN 0.070 nan 8.240 nan 0.000 0.480 69 D N 2.484 122.880 120.400 -0.007 0.000 2.340 69 D HA 0.238 4.879 4.640 0.000 0.000 0.217 69 D C 0.738 177.033 176.300 -0.008 0.000 1.081 69 D CA 0.092 54.089 54.000 -0.006 0.000 0.842 69 D CB 0.184 40.982 40.800 -0.004 0.000 0.934 69 D HN 0.477 nan 8.370 nan 0.000 0.511 70 L N 2.670 123.887 121.223 -0.010 0.000 2.514 70 L HA 0.087 4.427 4.340 0.000 0.000 0.280 70 L C -1.729 175.130 176.870 -0.017 0.000 1.223 70 L CA -1.134 53.698 54.840 -0.014 0.000 0.864 70 L CB -0.069 41.981 42.059 -0.015 0.000 1.118 70 L HN -0.159 nan 8.230 nan 0.000 0.494 71 P HA 0.140 nan 4.420 nan 0.000 0.268 71 P C -0.755 176.524 177.300 -0.036 0.000 1.205 71 P CA 0.186 63.270 63.100 -0.027 0.000 0.771 71 P CB 0.771 32.451 31.700 -0.033 0.000 0.858 72 I N 3.275 123.825 120.570 -0.033 0.000 2.404 72 I HA 0.342 4.513 4.170 0.000 0.000 0.293 72 I C 0.523 176.614 176.117 -0.043 0.000 0.992 72 I CA -1.016 60.263 61.300 -0.035 0.000 1.149 72 I CB 1.504 39.489 38.000 -0.025 0.000 1.315 72 I HN 0.138 nan 8.210 nan 0.000 0.446 73 I N 5.334 125.872 120.570 -0.052 0.000 2.304 73 I HA 0.360 4.530 4.170 0.000 0.000 0.291 73 I C 0.671 176.766 176.117 -0.036 0.000 1.018 73 I CA -0.044 61.224 61.300 -0.053 0.000 1.260 73 I CB 1.036 38.992 38.000 -0.073 0.000 1.390 73 I HN 0.614 nan 8.210 nan 0.000 0.475 74 G N 7.482 116.265 108.800 -0.028 0.000 2.388 74 G HA2 0.786 4.746 3.960 0.000 0.000 0.330 74 G HA3 0.786 4.746 3.960 0.000 0.000 0.330 74 G C -0.699 174.188 174.900 -0.021 0.000 1.142 74 G CA -0.509 44.577 45.100 -0.023 0.000 0.908 74 G HN 0.674 nan 8.290 nan 0.000 0.473 75 I N -1.421 119.137 120.570 -0.020 0.000 3.074 75 I HA 0.744 4.914 4.170 0.000 0.000 0.310 75 I C -1.307 174.805 176.117 -0.008 0.000 1.153 75 I CA -1.636 59.650 61.300 -0.023 0.000 0.993 75 I CB 2.689 40.657 38.000 -0.054 0.000 1.237 75 I HN 0.296 nan 8.210 nan 0.000 0.443 76 I N 2.746 123.316 120.570 0.001 0.000 2.439 76 I HA 0.354 4.524 4.170 0.000 0.000 0.283 76 I C -0.596 175.539 176.117 0.031 0.000 1.023 76 I CA -0.547 60.770 61.300 0.027 0.000 1.100 76 I CB 1.792 39.822 38.000 0.050 0.000 1.238 76 I HN 0.519 nan 8.210 nan 0.000 0.445 77 K N 6.520 126.944 120.400 0.041 0.000 2.316 77 K HA 0.413 4.733 4.320 0.000 0.000 0.289 77 K C -0.448 176.257 176.600 0.175 0.000 1.070 77 K CA -0.251 56.100 56.287 0.107 0.000 0.928 77 K CB 0.956 33.562 32.500 0.178 0.000 1.039 77 K HN 0.411 nan 8.250 nan 0.000 0.480 78 K N 3.071 123.606 120.400 0.224 0.000 2.571 78 K HA 0.132 4.452 4.320 0.000 0.000 0.252 78 K C -1.534 175.145 176.600 0.131 0.000 0.956 78 K CA -0.723 55.632 56.287 0.114 0.000 0.822 78 K CB 1.319 33.850 32.500 0.051 0.000 1.286 78 K HN 0.407 nan 8.250 nan 0.000 0.439 79 D N 2.639 123.025 120.400 -0.023 0.000 2.382 79 D HA 0.086 4.726 4.640 0.000 0.000 0.245 79 D C -0.754 175.386 176.300 -0.268 0.000 1.120 79 D CA 0.634 54.608 54.000 -0.044 0.000 0.890 79 D CB 0.424 41.157 40.800 -0.111 0.000 1.201 79 D HN 0.383 nan 8.370 nan 0.000 0.433 80 Y N 1.619 121.867 120.300 -0.087 0.000 2.662 80 Y HA 0.219 4.769 4.550 0.000 0.000 0.358 80 Y C -1.990 173.823 175.900 -0.144 0.000 1.041 80 Y CA -1.847 56.091 58.100 -0.271 0.000 1.184 80 Y CB 1.341 39.551 38.460 -0.418 0.000 1.114 80 Y HN 0.153 nan 8.280 nan 0.000 0.650 81 P HA 0.115 nan 4.420 nan 0.000 0.272 81 P C -2.131 175.277 177.300 0.181 0.000 1.230 81 P CA -1.367 61.777 63.100 0.074 0.000 0.788 81 P CB 1.263 32.972 31.700 0.014 0.000 0.949 82 P HA 0.076 nan 4.420 nan 0.000 0.249 82 P C 0.167 177.529 177.300 0.103 0.000 1.229 82 P CA 0.494 63.652 63.100 0.097 0.000 0.788 82 P CB 0.430 32.174 31.700 0.073 0.000 1.072 83 Q N 0.343 120.233 119.800 0.149 0.000 2.443 83 Q HA 0.065 4.405 4.340 0.000 0.000 0.232 83 Q C 1.520 177.596 176.000 0.127 0.000 1.026 83 Q CA 0.456 56.338 55.803 0.133 0.000 0.924 83 Q CB 0.501 29.331 28.738 0.154 0.000 1.256 83 Q HN 0.009 nan 8.270 nan 0.000 0.519 84 E N 0.167 120.442 120.200 0.125 0.000 2.166 84 E HA 0.110 4.461 4.350 0.000 0.000 0.192 84 E C -1.550 175.173 176.600 0.204 0.000 0.967 84 E CA 0.156 56.639 56.400 0.139 0.000 0.840 84 E CB -1.214 28.567 29.700 0.134 0.000 0.795 84 E HN 0.502 nan 8.360 nan 0.000 0.470 85 P HA -0.053 nan 4.420 nan 0.000 0.266 85 P C 0.068 177.540 177.300 0.287 0.000 1.195 85 P CA 0.415 63.628 63.100 0.188 0.000 0.768 85 P CB 0.102 31.850 31.700 0.079 0.000 0.838 86 F N 0.086 120.066 119.950 0.051 0.000 2.975 86 F HA 0.450 4.977 4.527 0.000 0.000 0.366 86 F C -0.027 175.804 175.800 0.053 0.000 1.071 86 F CA -0.381 57.656 58.000 0.063 0.000 1.102 86 F CB -0.072 38.946 39.000 0.031 0.000 1.176 86 F HN -0.042 nan 8.300 nan 0.000 0.545 87 I N 3.482 123.716 120.570 -0.559 0.000 2.294 87 I HA 0.172 4.342 4.170 0.000 0.000 0.295 87 I C 0.156 176.187 176.117 -0.143 0.000 1.098 87 I CA -0.214 60.829 61.300 -0.428 0.000 1.277 87 I CB 0.204 37.929 38.000 -0.458 0.000 1.434 87 I HN 0.275 nan 8.210 nan 0.000 0.498 88 T N 4.255 118.777 114.554 -0.053 0.000 3.704 88 T HA -0.223 4.127 4.350 0.000 0.000 0.388 88 T C 1.202 175.909 174.700 0.012 0.000 0.763 88 T CA 0.634 62.746 62.100 0.020 0.000 2.005 88 T CB -0.805 68.083 68.868 0.034 0.000 1.752 88 T HN 0.851 nan 8.240 nan 0.000 0.747 89 A N 0.549 123.359 122.820 -0.018 0.000 1.968 89 A HA 0.298 4.619 4.320 0.000 0.000 0.217 89 A C 1.611 178.977 177.584 -0.363 0.000 1.169 89 A CA 1.535 53.487 52.037 -0.142 0.000 0.638 89 A CB 0.030 19.001 19.000 -0.049 0.000 0.812 89 A HN 1.065 nan 8.150 nan 0.000 0.446 90 T N -6.082 108.271 114.554 -0.335 0.000 2.888 90 T HA 0.467 4.817 4.350 0.000 0.000 0.288 90 T C 0.655 175.373 174.700 0.030 0.000 1.063 90 T CA -0.001 61.886 62.100 -0.355 0.000 1.010 90 T CB 1.102 69.654 68.868 -0.526 0.000 1.214 90 T HN -0.016 nan 8.240 nan 0.000 0.533 91 M N 1.121 120.831 119.600 0.184 0.000 2.267 91 M HA -0.004 4.476 4.480 0.000 0.000 0.263 91 M C 2.010 178.423 176.300 0.188 0.000 1.063 91 M CA 1.972 57.465 55.300 0.322 0.000 1.090 91 M CB -1.394 31.388 32.600 0.302 0.000 1.392 91 M HN 0.876 nan 8.290 nan 0.000 0.422 92 T N 0.206 114.830 114.554 0.117 0.000 2.665 92 T HA -0.183 4.167 4.350 0.000 0.000 0.268 92 T C 1.580 176.350 174.700 0.116 0.000 1.035 92 T CA 1.968 64.138 62.100 0.117 0.000 1.151 92 T CB -0.285 68.660 68.868 0.129 0.000 0.862 92 T HN 0.427 nan 8.240 nan 0.000 0.438 93 E N 0.462 120.731 120.200 0.115 0.000 2.072 93 E HA -0.029 4.321 4.350 0.000 0.000 0.191 93 E C 2.357 179.004 176.600 0.079 0.000 0.985 93 E CA 0.444 56.903 56.400 0.100 0.000 0.801 93 E CB -0.613 29.149 29.700 0.103 0.000 0.750 93 E HN 0.240 nan 8.360 nan 0.000 0.452 94 V N 1.774 121.759 119.914 0.119 0.000 2.287 94 V HA -0.284 3.836 4.120 0.000 0.000 0.248 94 V C 1.548 177.642 176.094 0.000 0.000 1.053 94 V CA 2.080 64.430 62.300 0.084 0.000 1.027 94 V CB -0.526 31.395 31.823 0.164 0.000 0.646 94 V HN 0.242 nan 8.190 nan 0.000 0.447 95 D N -0.265 120.190 120.400 0.091 0.000 2.104 95 D HA -0.213 4.427 4.640 0.000 0.000 0.194 95 D C 2.330 178.619 176.300 -0.018 0.000 0.994 95 D CA 1.476 55.525 54.000 0.080 0.000 0.830 95 D CB -0.310 40.590 40.800 0.165 0.000 0.959 95 D HN 0.541 nan 8.370 nan 0.000 0.452 96 Q N -0.148 119.661 119.800 0.015 0.000 2.124 96 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 96 Q C 2.509 178.489 176.000 -0.034 0.000 0.977 96 Q CA 0.657 56.462 55.803 0.004 0.000 0.850 96 Q CB -0.041 28.716 28.738 0.031 0.000 0.901 96 Q HN 0.314 nan 8.270 nan 0.000 0.429 97 L N -0.100 121.092 121.223 -0.051 0.000 2.109 97 L HA -0.078 4.262 4.340 0.000 0.000 0.207 97 L C 2.397 179.185 176.870 -0.138 0.000 1.086 97 L CA 0.693 55.490 54.840 -0.072 0.000 0.760 97 L CB -0.449 41.578 42.059 -0.052 0.000 0.910 97 L HN 0.171 nan 8.230 nan 0.000 0.437 98 A N 0.025 122.690 122.820 -0.259 0.000 2.070 98 A HA -0.063 4.257 4.320 0.000 0.000 0.220 98 A C 2.332 179.761 177.584 -0.258 0.000 1.159 98 A CA 1.473 53.251 52.037 -0.432 0.000 0.656 98 A CB -0.477 17.846 19.000 -1.129 0.000 0.800 98 A HN 0.385 nan 8.150 nan 0.000 0.453 99 A N -0.854 121.875 122.820 -0.151 0.000 2.218 99 A HA 0.360 4.680 4.320 0.000 0.000 0.209 99 A C 1.658 179.213 177.584 -0.048 0.000 1.168 99 A CA 0.414 52.409 52.037 -0.070 0.000 0.804 99 A CB -0.292 18.689 19.000 -0.031 0.000 0.834 99 A HN 0.442 nan 8.150 nan 0.000 0.482 100 L N -1.272 119.917 121.223 -0.057 0.000 2.592 100 L HA 0.105 4.445 4.340 0.000 0.000 0.227 100 L C 0.758 177.609 176.870 -0.032 0.000 1.127 100 L CA 0.225 55.043 54.840 -0.036 0.000 0.884 100 L CB -0.354 41.686 42.059 -0.032 0.000 1.065 100 L HN 0.491 nan 8.230 nan 0.000 0.457 101 N N 1.563 120.239 118.700 -0.040 0.000 2.738 101 N HA -0.207 4.533 4.740 0.000 0.000 0.249 101 N C -0.362 175.134 175.510 -0.024 0.000 1.047 101 N CA 0.509 53.542 53.050 -0.028 0.000 0.707 101 N CB -1.214 37.263 38.487 -0.016 0.000 0.937 101 N HN 0.584 nan 8.380 nan 0.000 0.545 102 I N -4.178 116.374 120.570 -0.031 0.000 2.707 102 I HA 0.734 4.904 4.170 0.000 0.000 0.309 102 I C 1.482 177.589 176.117 -0.017 0.000 1.001 102 I CA -0.515 60.771 61.300 -0.024 0.000 1.129 102 I CB 1.523 39.506 38.000 -0.028 0.000 1.308 102 I HN -0.031 nan 8.210 nan 0.000 0.466 103 A N 3.965 126.778 122.820 -0.010 0.000 1.902 103 A HA 0.145 4.465 4.320 0.000 0.000 0.217 103 A C 0.961 178.558 177.584 0.022 0.000 1.181 103 A CA 1.346 53.387 52.037 0.006 0.000 0.623 103 A CB -0.388 18.609 19.000 -0.004 0.000 0.818 103 A HN 0.558 nan 8.150 nan 0.000 0.443 104 V N -0.033 119.883 119.914 0.004 0.000 2.686 104 V HA 0.386 4.506 4.120 0.000 0.000 0.306 104 V C -0.864 175.233 176.094 0.004 0.000 1.065 104 V CA -0.472 61.843 62.300 0.025 0.000 0.894 104 V CB 1.858 33.679 31.823 -0.004 0.000 1.004 104 V HN 0.337 nan 8.190 nan 0.000 0.424 105 I N 3.737 124.316 120.570 0.016 0.000 2.315 105 I HA 0.688 4.859 4.170 0.000 0.000 0.291 105 I C 0.500 176.634 176.117 0.028 0.000 1.006 105 I CA -0.257 61.045 61.300 0.004 0.000 1.265 105 I CB 1.626 39.618 38.000 -0.012 0.000 1.387 105 I HN 0.744 nan 8.210 nan 0.000 0.475 106 A N 8.739 131.568 122.820 0.015 0.000 2.312 106 A HA 0.969 5.289 4.320 0.000 0.000 0.328 106 A C -0.351 177.245 177.584 0.020 0.000 1.158 106 A CA -0.559 51.491 52.037 0.021 0.000 0.821 106 A CB 1.271 20.268 19.000 -0.005 0.000 1.170 106 A HN 0.807 nan 8.150 nan 0.000 0.490 107 M N 1.105 120.728 119.600 0.038 0.000 2.465 107 M HA 0.401 4.882 4.480 0.000 0.000 0.284 107 M C -1.505 174.819 176.300 0.040 0.000 1.212 107 M CA -0.763 54.566 55.300 0.048 0.000 0.910 107 M CB 1.786 34.468 32.600 0.137 0.000 1.725 107 M HN 0.581 nan 8.290 nan 0.000 0.477 108 D N 1.676 122.078 120.400 0.003 0.000 2.451 108 D HA 0.102 4.742 4.640 0.000 0.000 0.254 108 D C -0.531 175.805 176.300 0.061 0.000 1.204 108 D CA 0.286 54.291 54.000 0.008 0.000 0.896 108 D CB 0.632 41.418 40.800 -0.024 0.000 1.136 108 D HN 0.736 nan 8.370 nan 0.000 0.499 109 C N 4.041 123.386 119.300 0.076 0.000 2.741 109 C HA 0.154 4.614 4.460 0.000 0.000 0.267 109 C C 0.916 175.962 174.990 0.092 0.000 1.549 109 C CA -0.461 58.614 59.018 0.095 0.000 1.772 109 C CB -1.252 26.547 27.740 0.099 0.000 2.962 109 C HN 0.691 nan 8.230 nan 0.000 0.514 110 T N -1.154 113.461 114.554 0.102 0.000 2.766 110 T HA 0.117 4.467 4.350 0.000 0.000 0.295 110 T C 1.087 175.855 174.700 0.113 0.000 1.024 110 T CA -0.182 62.005 62.100 0.144 0.000 1.018 110 T CB 0.640 69.626 68.868 0.198 0.000 1.002 110 T HN 0.648 nan 8.240 nan 0.000 0.532 111 K N -0.133 120.334 120.400 0.112 0.000 2.525 111 K HA 0.076 4.396 4.320 0.000 0.000 0.192 111 K C 0.606 177.215 176.600 0.016 0.000 1.029 111 K CA -0.159 56.141 56.287 0.022 0.000 1.029 111 K CB 0.056 32.512 32.500 -0.074 0.000 0.814 111 K HN 0.426 nan 8.250 nan 0.000 0.503 112 R N 1.786 122.334 120.500 0.080 0.000 2.641 112 R HA 0.057 4.398 4.340 0.000 0.000 0.269 112 R C -0.553 175.773 176.300 0.045 0.000 1.074 112 R CA -0.586 55.563 56.100 0.082 0.000 1.133 112 R CB 0.259 30.650 30.300 0.151 0.000 1.029 112 R HN 0.142 nan 8.270 nan 0.000 0.488 113 D N 2.003 122.425 120.400 0.037 0.000 2.533 113 D HA -0.032 4.608 4.640 0.000 0.000 0.236 113 D C 0.117 176.430 176.300 0.022 0.000 1.137 113 D CA 0.817 54.830 54.000 0.021 0.000 0.867 113 D CB 0.491 41.304 40.800 0.023 0.000 1.170 113 D HN 0.151 nan 8.370 nan 0.000 0.474 114 R N 1.390 121.884 120.500 -0.010 0.000 2.486 114 R HA 0.152 4.492 4.340 0.000 0.000 0.286 114 R C 1.491 177.783 176.300 -0.014 0.000 0.999 114 R CA -0.720 55.358 56.100 -0.035 0.000 0.993 114 R CB 1.277 31.508 30.300 -0.115 0.000 1.084 114 R HN 0.574 nan 8.270 nan 0.000 0.487 115 H N 2.196 121.211 119.070 -0.093 0.000 2.422 115 H HA -0.146 4.410 4.556 0.000 0.000 0.298 115 H C 0.650 175.925 175.328 -0.089 0.000 1.098 115 H CA 2.203 58.214 56.048 -0.062 0.000 1.315 115 H CB 0.463 30.197 29.762 -0.048 0.000 1.382 115 H HN 0.674 nan 8.280 nan 0.000 0.523 116 D N -1.207 119.127 120.400 -0.110 0.000 2.349 116 D HA 0.051 4.691 4.640 0.000 0.000 0.224 116 D C 1.590 177.826 176.300 -0.106 0.000 1.029 116 D CA 0.859 54.783 54.000 -0.127 0.000 0.879 116 D CB -0.477 40.242 40.800 -0.136 0.000 0.906 116 D HN 0.489 nan 8.370 nan 0.000 0.528 117 G N -0.003 108.737 108.800 -0.102 0.000 2.189 117 G HA2 -0.300 3.660 3.960 0.000 0.000 0.267 117 G HA3 -0.300 3.660 3.960 0.000 0.000 0.267 117 G C 0.157 175.031 174.900 -0.042 0.000 0.975 117 G CA 0.483 45.541 45.100 -0.069 0.000 0.644 117 G HN 0.434 nan 8.290 nan 0.000 0.537 118 L N 1.777 122.974 121.223 -0.042 0.000 2.436 118 L HA 0.376 4.717 4.340 0.000 0.000 0.265 118 L C 0.940 177.811 176.870 0.002 0.000 1.168 118 L CA -0.572 54.267 54.840 -0.002 0.000 0.815 118 L CB 0.502 42.587 42.059 0.044 0.000 1.109 118 L HN 0.422 nan 8.230 nan 0.000 0.462 119 D N 1.245 121.659 120.400 0.022 0.000 2.339 119 D HA -0.008 4.632 4.640 0.000 0.000 0.245 119 D C 0.994 177.332 176.300 0.063 0.000 1.115 119 D CA -0.550 53.466 54.000 0.026 0.000 0.917 119 D CB 1.968 42.779 40.800 0.018 0.000 1.192 119 D HN 0.374 nan 8.370 nan 0.000 0.428 120 I N 2.229 122.836 120.570 0.062 0.000 2.208 120 I HA -0.221 3.949 4.170 0.000 0.000 0.245 120 I C 2.366 178.559 176.117 0.127 0.000 1.097 120 I CA 1.732 63.099 61.300 0.111 0.000 1.363 120 I CB -0.664 37.388 38.000 0.086 0.000 1.051 120 I HN 0.628 nan 8.210 nan 0.000 0.413 121 A N -0.856 122.005 122.820 0.068 0.000 1.902 121 A HA -0.204 4.116 4.320 0.000 0.000 0.217 121 A C 2.444 180.054 177.584 0.042 0.000 1.181 121 A CA 2.188 54.250 52.037 0.041 0.000 0.623 121 A CB -1.102 17.906 19.000 0.013 0.000 0.818 121 A HN 0.489 nan 8.150 nan 0.000 0.443 122 S N -1.247 114.489 115.700 0.060 0.000 2.368 122 S HA -0.106 4.364 4.470 0.000 0.000 0.225 122 S C 1.650 176.308 174.600 0.096 0.000 1.030 122 S CA 1.379 59.614 58.200 0.058 0.000 0.999 122 S CB -0.469 62.766 63.200 0.058 0.000 0.844 122 S HN 0.620 nan 8.310 nan 0.000 0.459 123 F N 2.409 122.353 119.950 -0.010 0.000 2.102 123 F HA -0.035 4.492 4.527 0.000 0.000 0.298 123 F C 1.839 177.639 175.800 0.001 0.000 1.105 123 F CA 0.948 58.945 58.000 -0.005 0.000 1.239 123 F CB -0.547 38.451 39.000 -0.004 0.000 0.991 123 F HN 0.102 nan 8.300 nan 0.000 0.474 124 I N 0.274 120.809 120.570 -0.058 0.000 2.151 124 I HA -0.367 3.803 4.170 0.000 0.000 0.243 124 I C 2.562 178.580 176.117 -0.164 0.000 1.080 124 I CA 1.616 62.828 61.300 -0.146 0.000 1.339 124 I CB -0.539 37.446 38.000 -0.026 0.000 1.039 124 I HN 0.114 nan 8.210 nan 0.000 0.409 125 R N 0.311 120.750 120.500 -0.101 0.000 2.081 125 R HA -0.176 4.164 4.340 0.000 0.000 0.235 125 R C 2.319 178.548 176.300 -0.118 0.000 1.131 125 R CA 1.258 57.304 56.100 -0.090 0.000 0.960 125 R CB -0.365 29.902 30.300 -0.054 0.000 0.856 125 R HN 0.523 nan 8.270 nan 0.000 0.436 126 Q N 0.192 119.908 119.800 -0.141 0.000 2.096 126 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 126 Q C 2.264 178.133 176.000 -0.218 0.000 0.982 126 Q CA 1.631 57.341 55.803 -0.154 0.000 0.850 126 Q CB -0.061 28.611 28.738 -0.109 0.000 0.901 126 Q HN 0.187 nan 8.270 nan 0.000 0.422 127 V N 1.271 120.986 119.914 -0.333 0.000 2.295 127 V HA -0.271 3.849 4.120 0.000 0.000 0.246 127 V C 2.070 178.099 176.094 -0.108 0.000 1.049 127 V CA 1.837 63.991 62.300 -0.244 0.000 1.024 127 V CB -0.466 31.146 31.823 -0.352 0.000 0.648 127 V HN 0.298 nan 8.190 nan 0.000 0.447 128 K N -0.193 120.138 120.400 -0.115 0.000 2.103 128 K HA -0.207 4.113 4.320 0.000 0.000 0.207 128 K C 2.153 178.710 176.600 -0.072 0.000 1.048 128 K CA 1.724 57.971 56.287 -0.067 0.000 0.930 128 K CB -0.167 32.290 32.500 -0.072 0.000 0.716 128 K HN 0.578 nan 8.250 nan 0.000 0.444 129 E N 0.473 120.610 120.200 -0.104 0.000 2.107 129 E HA -0.151 4.199 4.350 0.000 0.000 0.191 129 E C 1.956 178.461 176.600 -0.158 0.000 0.982 129 E CA 0.848 57.183 56.400 -0.108 0.000 0.809 129 E CB 0.135 29.775 29.700 -0.101 0.000 0.756 129 E HN 0.175 nan 8.360 nan 0.000 0.459 130 K N 0.060 120.311 120.400 -0.248 0.000 2.116 130 K HA -0.071 4.250 4.320 0.000 0.000 0.203 130 K C -0.092 176.140 176.600 -0.613 0.000 1.052 130 K CA 0.899 56.894 56.287 -0.485 0.000 0.952 130 K CB 0.288 32.385 32.500 -0.672 0.000 0.729 130 K HN 0.045 nan 8.250 nan 0.000 0.446 131 Y N 0.412 120.681 120.300 -0.052 0.000 2.658 131 Y HA 0.268 4.818 4.550 0.000 0.000 0.362 131 Y C -2.066 173.811 175.900 -0.039 0.000 1.017 131 Y CA -2.541 55.535 58.100 -0.039 0.000 1.134 131 Y CB 1.314 39.752 38.460 -0.036 0.000 1.144 131 Y HN 0.119 nan 8.280 nan 0.000 0.655 132 P HA -0.109 nan 4.420 nan 0.000 0.222 132 P C 0.434 177.754 177.300 0.033 0.000 1.147 132 P CA 1.355 64.468 63.100 0.022 0.000 0.790 132 P CB 0.574 32.271 31.700 -0.004 0.000 0.780 133 N N -0.593 118.140 118.700 0.056 0.000 2.270 133 N HA 0.019 4.760 4.740 0.000 0.000 0.198 133 N C 0.504 176.040 175.510 0.044 0.000 1.117 133 N CA 0.224 53.299 53.050 0.042 0.000 0.845 133 N CB 0.065 38.575 38.487 0.038 0.000 0.980 133 N HN 0.236 nan 8.380 nan 0.000 0.486 134 Q N 1.161 120.995 119.800 0.057 0.000 2.303 134 Q HA 0.333 4.673 4.340 0.000 0.000 0.257 134 Q C -0.671 175.354 176.000 0.041 0.000 0.941 134 Q CA -0.311 55.513 55.803 0.036 0.000 0.931 134 Q CB 0.736 29.481 28.738 0.012 0.000 1.215 134 Q HN 0.142 nan 8.270 nan 0.000 0.437 135 L N 4.872 126.130 121.223 0.058 0.000 2.426 135 L HA 0.296 4.636 4.340 0.000 0.000 0.271 135 L C -0.344 176.592 176.870 0.110 0.000 1.169 135 L CA -0.089 54.811 54.840 0.099 0.000 0.836 135 L CB 0.250 42.426 42.059 0.196 0.000 1.112 135 L HN 0.566 nan 8.230 nan 0.000 0.465 136 L N 4.094 125.386 121.223 0.116 0.000 2.370 136 L HA 0.632 4.972 4.340 0.000 0.000 0.266 136 L C -0.468 176.514 176.870 0.187 0.000 1.002 136 L CA -0.445 54.459 54.840 0.108 0.000 0.818 136 L CB 2.153 44.239 42.059 0.046 0.000 1.325 136 L HN 0.617 nan 8.230 nan 0.000 0.418 137 M N 2.277 121.975 119.600 0.165 0.000 2.321 137 M HA 0.706 5.186 4.480 0.000 0.000 0.315 137 M C -1.072 175.298 176.300 0.116 0.000 1.052 137 M CA -0.467 54.945 55.300 0.188 0.000 0.936 137 M CB 2.038 34.724 32.600 0.144 0.000 1.639 137 M HN 0.714 nan 8.290 nan 0.000 0.433 138 A N 3.818 126.709 122.820 0.118 0.000 2.260 138 A HA 0.409 4.730 4.320 0.000 0.000 0.312 138 A C -1.048 176.583 177.584 0.078 0.000 1.321 138 A CA -0.598 51.494 52.037 0.092 0.000 0.928 138 A CB 0.055 19.110 19.000 0.091 0.000 1.158 138 A HN 0.793 nan 8.150 nan 0.000 0.542 139 D N 2.650 123.083 120.400 0.055 0.000 2.336 139 D HA 0.418 5.058 4.640 0.000 0.000 0.249 139 D C 0.127 176.461 176.300 0.057 0.000 1.213 139 D CA 0.498 54.521 54.000 0.038 0.000 0.870 139 D CB 0.692 41.488 40.800 -0.007 0.000 1.076 139 D HN 0.513 nan 8.370 nan 0.000 0.483 140 I N -1.435 119.178 120.570 0.073 0.000 3.206 140 I HA 0.506 4.676 4.170 0.000 0.000 0.313 140 I C 0.942 177.119 176.117 0.100 0.000 1.103 140 I CA -0.815 60.541 61.300 0.093 0.000 0.985 140 I CB 1.660 39.718 38.000 0.095 0.000 1.240 140 I HN 0.090 nan 8.210 nan 0.000 0.464 141 S N -0.876 114.894 115.700 0.117 0.000 2.619 141 S HA 0.308 4.778 4.470 0.000 0.000 0.238 141 S C 0.651 175.319 174.600 0.113 0.000 1.068 141 S CA 0.598 58.852 58.200 0.090 0.000 0.926 141 S CB -0.536 62.670 63.200 0.011 0.000 0.864 141 S HN 1.076 nan 8.310 nan 0.000 0.493 142 T N -1.740 112.917 114.554 0.171 0.000 2.916 142 T HA 0.630 4.980 4.350 0.000 0.000 0.292 142 T C 0.350 175.178 174.700 0.213 0.000 1.064 142 T CA -0.702 61.517 62.100 0.200 0.000 1.011 142 T CB 0.977 69.995 68.868 0.249 0.000 1.152 142 T HN -0.031 nan 8.240 nan 0.000 0.510 143 F N 1.352 121.340 119.950 0.063 0.000 2.095 143 F HA -0.054 4.473 4.527 0.001 0.000 0.298 143 F C 1.956 177.786 175.800 0.050 0.000 1.104 143 F CA 2.130 60.158 58.000 0.046 0.000 1.232 143 F CB -0.662 38.358 39.000 0.033 0.000 0.987 143 F HN 0.838 nan 8.300 nan 0.000 0.475 144 D N -0.363 120.029 120.400 -0.013 0.000 2.144 144 D HA -0.185 4.455 4.640 0.000 0.000 0.199 144 D C 2.083 178.331 176.300 -0.087 0.000 0.984 144 D CA 1.599 55.521 54.000 -0.130 0.000 0.834 144 D CB -0.120 40.669 40.800 -0.019 0.000 0.955 144 D HN 0.490 nan 8.370 nan 0.000 0.465 145 E N -0.544 119.661 120.200 0.008 0.000 2.077 145 E HA -0.116 4.234 4.350 0.000 0.000 0.193 145 E C 2.186 178.792 176.600 0.010 0.000 0.989 145 E CA 0.963 57.383 56.400 0.034 0.000 0.800 145 E CB -0.274 29.488 29.700 0.103 0.000 0.746 145 E HN 0.402 nan 8.360 nan 0.000 0.452 146 G N 1.188 109.983 108.800 -0.008 0.000 2.418 146 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 146 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 146 G C 1.562 176.424 174.900 -0.063 0.000 1.158 146 G CA 0.545 45.635 45.100 -0.016 0.000 0.771 146 G HN 0.092 nan 8.290 nan 0.000 0.545 147 L N 0.172 121.274 121.223 -0.202 0.000 2.056 147 L HA -0.073 4.267 4.340 0.000 0.000 0.207 147 L C 2.992 179.836 176.870 -0.044 0.000 1.078 147 L CA 0.422 55.160 54.840 -0.170 0.000 0.749 147 L CB -0.582 41.269 42.059 -0.347 0.000 0.901 147 L HN 0.085 nan 8.230 nan 0.000 0.433 148 V N 0.264 120.146 119.914 -0.053 0.000 2.343 148 V HA -0.294 3.827 4.120 0.000 0.000 0.247 148 V C 2.773 178.869 176.094 0.003 0.000 1.051 148 V CA 1.898 64.185 62.300 -0.022 0.000 1.036 148 V CB -0.841 30.973 31.823 -0.016 0.000 0.654 148 V HN 0.480 nan 8.190 nan 0.000 0.451 149 A N -0.593 122.243 122.820 0.026 0.000 1.898 149 A HA -0.280 4.040 4.320 0.000 0.000 0.216 149 A C 2.111 179.725 177.584 0.050 0.000 1.181 149 A CA 2.177 54.240 52.037 0.043 0.000 0.620 149 A CB -0.828 18.209 19.000 0.062 0.000 0.819 149 A HN 0.732 nan 8.150 nan 0.000 0.442 150 H N -0.261 118.786 119.070 -0.037 0.000 2.319 150 H HA -0.183 4.373 4.556 0.000 0.000 0.299 150 H C 2.147 177.446 175.328 -0.048 0.000 1.092 150 H CA 2.263 58.284 56.048 -0.046 0.000 1.302 150 H CB -0.288 29.442 29.762 -0.053 0.000 1.373 150 H HN 0.589 nan 8.280 nan 0.000 0.497 151 Q N -0.270 119.459 119.800 -0.118 0.000 2.170 151 Q HA -0.119 4.221 4.340 0.000 0.000 0.203 151 Q C 2.122 178.041 176.000 -0.135 0.000 0.976 151 Q CA 1.294 57.000 55.803 -0.161 0.000 0.858 151 Q CB -0.271 28.424 28.738 -0.072 0.000 0.907 151 Q HN 0.599 nan 8.270 nan 0.000 0.433 152 A N -0.444 122.324 122.820 -0.086 0.000 2.168 152 A HA 0.187 4.508 4.320 0.000 0.000 0.215 152 A C 1.470 179.003 177.584 -0.084 0.000 1.152 152 A CA 1.056 53.054 52.037 -0.066 0.000 0.716 152 A CB -0.308 18.675 19.000 -0.028 0.000 0.794 152 A HN 0.658 nan 8.150 nan 0.000 0.465 153 G N -1.595 107.133 108.800 -0.119 0.000 2.154 153 G HA2 -0.160 3.800 3.960 0.000 0.000 0.186 153 G HA3 -0.160 3.800 3.960 0.000 0.000 0.186 153 G C 0.118 174.966 174.900 -0.087 0.000 1.000 153 G CA -0.007 45.020 45.100 -0.122 0.000 0.664 153 G HN 0.500 nan 8.290 nan 0.000 0.513 154 I N 1.234 121.774 120.570 -0.050 0.000 2.813 154 I HA 0.215 4.386 4.170 0.000 0.000 0.287 154 I C 1.369 177.456 176.117 -0.050 0.000 1.196 154 I CA 0.459 61.748 61.300 -0.017 0.000 1.421 154 I CB 0.562 38.583 38.000 0.035 0.000 1.365 154 I HN 0.193 nan 8.210 nan 0.000 0.591 155 D N 5.199 125.542 120.400 -0.095 0.000 2.162 155 D HA -0.000 4.640 4.640 0.000 0.000 0.205 155 D C -0.299 175.651 176.300 -0.584 0.000 0.964 155 D CA 1.445 55.239 54.000 -0.343 0.000 0.847 155 D CB 0.165 40.730 40.800 -0.392 0.000 0.988 155 D HN 0.221 nan 8.370 nan 0.000 0.480 156 F N 0.082 120.059 119.950 0.045 0.000 2.576 156 F HA 0.373 4.901 4.527 0.000 0.000 0.313 156 F C -0.165 175.659 175.800 0.041 0.000 1.078 156 F CA -1.067 56.956 58.000 0.039 0.000 0.921 156 F CB 2.129 41.144 39.000 0.024 0.000 1.232 156 F HN -0.433 nan 8.300 nan 0.000 0.459 157 V N 1.809 121.856 119.914 0.223 0.000 2.409 157 V HA 0.767 4.888 4.120 0.000 0.000 0.291 157 V C 0.110 176.280 176.094 0.126 0.000 1.020 157 V CA -0.690 61.695 62.300 0.141 0.000 0.848 157 V CB 1.424 33.301 31.823 0.090 0.000 0.990 157 V HN 0.906 nan 8.190 nan 0.000 0.430 158 G N 1.666 110.527 108.800 0.100 0.000 2.400 158 G HA2 0.518 4.478 3.960 0.000 0.000 0.333 158 G HA3 0.518 4.478 3.960 0.000 0.000 0.333 158 G C 0.536 175.476 174.900 0.067 0.000 1.143 158 G CA 0.098 45.240 45.100 0.070 0.000 0.914 158 G HN 0.756 nan 8.290 nan 0.000 0.480 159 T N -1.523 113.068 114.554 0.061 0.000 3.206 159 T HA 0.076 4.426 4.350 0.000 0.000 0.253 159 T C 1.866 176.612 174.700 0.077 0.000 1.042 159 T CA 0.511 62.654 62.100 0.070 0.000 0.931 159 T CB -0.054 68.851 68.868 0.062 0.000 1.029 159 T HN 0.304 nan 8.240 nan 0.000 0.564 160 T N 2.695 117.285 114.554 0.060 0.000 2.685 160 T HA -0.071 4.279 4.350 0.000 0.000 0.268 160 T C 1.399 176.163 174.700 0.107 0.000 1.034 160 T CA 1.343 63.472 62.100 0.048 0.000 1.149 160 T CB -0.331 68.533 68.868 -0.006 0.000 0.860 160 T HN 0.426 nan 8.240 nan 0.000 0.449 161 L N 0.810 122.107 121.223 0.124 0.000 2.607 161 L HA 0.249 4.589 4.340 0.000 0.000 0.228 161 L C 1.134 178.140 176.870 0.227 0.000 1.123 161 L CA -0.324 54.639 54.840 0.205 0.000 0.890 161 L CB 0.094 42.220 42.059 0.112 0.000 1.103 161 L HN 0.095 nan 8.230 nan 0.000 0.468 162 S N 0.392 116.185 115.700 0.154 0.000 2.515 162 S HA 0.290 4.760 4.470 0.000 0.000 0.285 162 S C 1.299 175.867 174.600 -0.053 0.000 1.265 162 S CA 0.750 58.978 58.200 0.047 0.000 1.079 162 S CB 0.348 63.571 63.200 0.038 0.000 0.877 162 S HN 0.641 nan 8.310 nan 0.000 0.493 163 G N 4.228 112.918 108.800 -0.185 0.000 2.175 163 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 163 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 163 G C 0.145 174.674 174.900 -0.617 0.000 0.982 163 G CA 0.505 45.358 45.100 -0.412 0.000 0.641 163 G HN 0.782 nan 8.290 nan 0.000 0.527 164 Y N 1.470 121.736 120.300 -0.058 0.000 2.660 164 Y HA 0.475 5.025 4.550 0.000 0.000 0.254 164 Y C 1.234 177.093 175.900 -0.068 0.000 1.176 164 Y CA 0.262 58.345 58.100 -0.028 0.000 1.195 164 Y CB 0.627 39.105 38.460 0.029 0.000 1.190 164 Y HN 0.473 nan 8.280 nan 0.000 0.535 165 T N -4.616 109.866 114.554 -0.120 0.000 2.906 165 T HA 0.364 4.714 4.350 0.000 0.000 0.295 165 T C -2.486 171.988 174.700 -0.378 0.000 1.061 165 T CA -2.464 59.455 62.100 -0.302 0.000 1.000 165 T CB 2.560 71.022 68.868 -0.677 0.000 1.103 165 T HN -0.330 nan 8.240 nan 0.000 0.486 166 P HA 0.022 nan 4.420 nan 0.000 0.223 166 P C 0.610 177.868 177.300 -0.071 0.000 1.151 166 P CA 0.688 63.732 63.100 -0.092 0.000 0.787 166 P CB -0.300 31.437 31.700 0.061 0.000 0.788 167 Y N -2.497 117.817 120.300 0.024 0.000 2.467 167 Y HA 0.404 4.954 4.550 0.000 0.000 0.250 167 Y C 0.894 176.808 175.900 0.023 0.000 1.155 167 Y CA -0.843 57.270 58.100 0.023 0.000 1.249 167 Y CB -0.954 37.523 38.460 0.028 0.000 1.146 167 Y HN -0.171 nan 8.280 nan 0.000 0.524 168 S N 1.240 116.786 115.700 -0.257 0.000 2.713 168 S HA 0.306 4.777 4.470 0.000 0.000 0.277 168 S C 0.076 174.632 174.600 -0.072 0.000 1.168 168 S CA -1.090 57.045 58.200 -0.108 0.000 0.994 168 S CB 1.011 64.108 63.200 -0.173 0.000 1.054 168 S HN 0.450 nan 8.310 nan 0.000 0.555 169 R N 0.667 121.139 120.500 -0.047 0.000 2.458 169 R HA 0.036 4.376 4.340 0.000 0.000 0.303 169 R C 0.480 176.723 176.300 -0.096 0.000 1.013 169 R CA -0.002 56.067 56.100 -0.052 0.000 1.026 169 R CB 0.183 30.460 30.300 -0.039 0.000 0.948 169 R HN 0.622 nan 8.270 nan 0.000 0.417 170 Q N 1.933 121.682 119.800 -0.086 0.000 2.402 170 Q HA 0.030 4.371 4.340 0.000 0.000 0.206 170 Q C -0.210 175.728 176.000 -0.104 0.000 0.919 170 Q CA 0.628 56.365 55.803 -0.109 0.000 0.923 170 Q CB 0.347 29.037 28.738 -0.080 0.000 1.048 170 Q HN 0.606 nan 8.270 nan 0.000 0.515 171 E N 1.291 121.444 120.200 -0.079 0.000 2.418 171 E HA 0.205 4.555 4.350 0.000 0.000 0.261 171 E C -0.112 176.440 176.600 -0.080 0.000 1.070 171 E CA 0.008 56.368 56.400 -0.067 0.000 0.931 171 E CB 0.456 30.125 29.700 -0.051 0.000 0.954 171 E HN 0.136 nan 8.360 nan 0.000 0.439 172 A N 1.340 124.122 122.820 -0.063 0.000 2.406 172 A HA 0.493 4.814 4.320 0.000 0.000 0.243 172 A C 0.831 178.369 177.584 -0.076 0.000 1.082 172 A CA 0.646 52.646 52.037 -0.062 0.000 0.786 172 A CB -0.185 18.797 19.000 -0.030 0.000 1.029 172 A HN 0.783 nan 8.150 nan 0.000 0.495 173 G N 0.219 108.953 108.800 -0.110 0.000 2.795 173 G HA2 -0.010 3.950 3.960 0.000 0.000 0.664 173 G HA3 -0.010 3.950 3.960 0.000 0.000 0.664 173 G C -2.842 171.979 174.900 -0.131 0.000 1.381 173 G CA -0.357 44.654 45.100 -0.148 0.000 0.853 173 G HN 0.909 nan 8.290 nan 0.000 0.545 174 P HA 0.251 nan 4.420 nan 0.000 0.271 174 P C -0.575 176.695 177.300 -0.051 0.000 1.218 174 P CA -0.105 62.948 63.100 -0.078 0.000 0.780 174 P CB 0.850 32.509 31.700 -0.068 0.000 0.901 175 D N 2.353 122.735 120.400 -0.030 0.000 2.551 175 D HA 0.040 4.680 4.640 0.000 0.000 0.223 175 D C 1.194 177.484 176.300 -0.016 0.000 1.144 175 D CA -0.161 53.826 54.000 -0.022 0.000 1.025 175 D CB -0.406 40.391 40.800 -0.005 0.000 1.085 175 D HN -0.094 nan 8.370 nan 0.000 0.506 176 V N 2.714 122.612 119.914 -0.026 0.000 2.407 176 V HA -0.236 3.885 4.120 0.000 0.000 0.248 176 V C 2.514 178.591 176.094 -0.030 0.000 1.055 176 V CA 1.867 64.153 62.300 -0.024 0.000 1.049 176 V CB -0.565 31.242 31.823 -0.027 0.000 0.662 176 V HN 0.561 nan 8.190 nan 0.000 0.455 177 A N 0.044 122.841 122.820 -0.039 0.000 1.902 177 A HA -0.211 4.109 4.320 0.000 0.000 0.217 177 A C 2.171 179.711 177.584 -0.072 0.000 1.181 177 A CA 2.168 54.169 52.037 -0.060 0.000 0.623 177 A CB -0.554 18.408 19.000 -0.063 0.000 0.818 177 A HN 0.469 nan 8.150 nan 0.000 0.443 178 L N -0.043 121.160 121.223 -0.034 0.000 2.056 178 L HA -0.083 4.257 4.340 0.000 0.000 0.207 178 L C 2.203 179.091 176.870 0.031 0.000 1.078 178 L CA 1.729 56.573 54.840 0.007 0.000 0.749 178 L CB -0.486 41.606 42.059 0.055 0.000 0.901 178 L HN 0.427 nan 8.230 nan 0.000 0.433 179 I N -0.299 120.283 120.570 0.020 0.000 2.163 179 I HA -0.317 3.853 4.170 0.000 0.000 0.243 179 I C 2.575 178.702 176.117 0.015 0.000 1.085 179 I CA 1.861 63.178 61.300 0.028 0.000 1.347 179 I CB -0.429 37.580 38.000 0.016 0.000 1.044 179 I HN 0.433 nan 8.210 nan 0.000 0.408 180 E N 1.106 121.297 120.200 -0.015 0.000 2.051 180 E HA -0.244 4.107 4.350 0.000 0.000 0.192 180 E C 2.286 178.859 176.600 -0.045 0.000 0.991 180 E CA 1.312 57.694 56.400 -0.029 0.000 0.799 180 E CB -0.066 29.607 29.700 -0.044 0.000 0.748 180 E HN 0.478 nan 8.360 nan 0.000 0.449 181 A N 0.873 123.628 122.820 -0.109 0.000 1.908 181 A HA -0.165 4.155 4.320 0.000 0.000 0.218 181 A C 2.179 179.798 177.584 0.058 0.000 1.181 181 A CA 1.226 53.125 52.037 -0.231 0.000 0.627 181 A CB -0.630 17.950 19.000 -0.700 0.000 0.818 181 A HN 0.312 nan 8.150 nan 0.000 0.445 182 L N -1.068 120.260 121.223 0.175 0.000 2.093 182 L HA -0.208 4.133 4.340 0.000 0.000 0.208 182 L C 2.698 179.623 176.870 0.093 0.000 1.085 182 L CA 1.070 56.048 54.840 0.230 0.000 0.755 182 L CB -0.646 41.516 42.059 0.171 0.000 0.904 182 L HN 0.476 nan 8.230 nan 0.000 0.435 183 C N 0.092 119.424 119.300 0.054 0.000 2.429 183 C HA -0.162 4.298 4.460 0.000 0.000 0.277 183 C C 2.723 177.726 174.990 0.022 0.000 1.262 183 C CA 0.792 59.826 59.018 0.027 0.000 1.733 183 C CB -0.703 27.049 27.740 0.020 0.000 2.010 183 C HN 0.418 nan 8.230 nan 0.000 0.483 184 K N 0.939 121.356 120.400 0.027 0.000 2.283 184 K HA -0.019 4.302 4.320 0.000 0.000 0.202 184 K C 1.809 178.438 176.600 0.047 0.000 1.048 184 K CA 1.171 57.473 56.287 0.025 0.000 0.948 184 K CB -0.162 32.341 32.500 0.005 0.000 0.742 184 K HN 0.485 nan 8.250 nan 0.000 0.458 185 A N 0.451 123.316 122.820 0.075 0.000 2.238 185 A HA 0.178 4.498 4.320 0.000 0.000 0.208 185 A C 1.309 178.875 177.584 -0.030 0.000 1.177 185 A CA 0.711 52.783 52.037 0.059 0.000 0.804 185 A CB -0.384 18.676 19.000 0.101 0.000 0.823 185 A HN 0.379 nan 8.150 nan 0.000 0.482 186 G N -0.855 107.927 108.800 -0.029 0.000 2.143 186 G HA2 -0.229 3.731 3.960 0.000 0.000 0.248 186 G HA3 -0.229 3.731 3.960 0.000 0.000 0.248 186 G C 0.067 174.903 174.900 -0.106 0.000 0.991 186 G CA 0.356 45.433 45.100 -0.039 0.000 0.689 186 G HN 0.473 nan 8.290 nan 0.000 0.522 187 I N 1.029 121.494 120.570 -0.175 0.000 2.440 187 I HA 0.529 4.699 4.170 0.000 0.000 0.294 187 I C 1.118 177.200 176.117 -0.058 0.000 0.995 187 I CA -0.354 60.799 61.300 -0.244 0.000 1.306 187 I CB 1.640 39.445 38.000 -0.326 0.000 1.407 187 I HN 0.248 nan 8.210 nan 0.000 0.501 188 A N 6.775 129.585 122.820 -0.016 0.000 2.457 188 A HA 0.417 4.737 4.320 0.000 0.000 0.298 188 A C -0.276 177.422 177.584 0.190 0.000 1.288 188 A CA -0.221 51.875 52.037 0.098 0.000 0.956 188 A CB -0.474 18.561 19.000 0.057 0.000 1.135 188 A HN 0.448 nan 8.150 nan 0.000 0.535 189 V N 4.898 124.897 119.914 0.142 0.000 2.394 189 V HA 0.255 4.375 4.120 0.000 0.000 0.282 189 V C -0.012 176.148 176.094 0.110 0.000 1.031 189 V CA -0.494 61.877 62.300 0.119 0.000 0.881 189 V CB 1.339 33.205 31.823 0.072 0.000 0.982 189 V HN 0.659 nan 8.190 nan 0.000 0.451 190 I N 4.541 125.167 120.570 0.093 0.000 2.337 190 I HA 0.409 4.579 4.170 0.000 0.000 0.285 190 I C 0.741 176.872 176.117 0.024 0.000 1.041 190 I CA -0.305 61.008 61.300 0.021 0.000 1.199 190 I CB 1.093 39.066 38.000 -0.045 0.000 1.370 190 I HN 0.686 nan 8.210 nan 0.000 0.470 191 A N 6.317 129.147 122.820 0.018 0.000 2.492 191 A HA 0.375 4.696 4.320 0.000 0.000 0.254 191 A C 0.248 177.838 177.584 0.011 0.000 1.091 191 A CA 0.073 52.121 52.037 0.018 0.000 0.768 191 A CB 0.292 19.300 19.000 0.012 0.000 1.028 191 A HN 0.800 nan 8.150 nan 0.000 0.498 192 E N 1.602 121.814 120.200 0.019 0.000 2.335 192 E HA 0.527 4.877 4.350 0.000 0.000 0.280 192 E C -0.608 176.014 176.600 0.037 0.000 0.918 192 E CA -0.066 56.345 56.400 0.018 0.000 0.765 192 E CB 1.747 31.452 29.700 0.008 0.000 1.218 192 E HN 1.883 nan 8.360 nan 0.000 0.425 193 G N 3.645 112.470 108.800 0.042 0.000 3.313 193 G HA2 -0.026 3.934 3.960 0.000 0.000 0.659 193 G HA3 -0.026 3.934 3.960 0.000 0.000 0.659 193 G C -0.208 174.713 174.900 0.035 0.000 1.286 193 G CA -0.239 44.913 45.100 0.087 0.000 1.077 193 G HN 0.689 nan 8.290 nan 0.000 0.551 194 K N -0.529 119.888 120.400 0.027 0.000 3.209 194 K HA -0.200 4.120 4.320 0.000 0.000 0.289 194 K C 0.726 177.068 176.600 -0.430 0.000 1.191 194 K CA 1.305 57.459 56.287 -0.222 0.000 0.851 194 K CB -1.300 31.087 32.500 -0.189 0.000 1.242 194 K HN 0.697 nan 8.250 nan 0.000 0.480 195 I N 1.603 122.091 120.570 -0.137 0.000 2.329 195 I HA 0.014 4.184 4.170 0.000 0.000 0.295 195 I C 1.414 177.572 176.117 0.069 0.000 1.109 195 I CA 0.071 61.330 61.300 -0.069 0.000 1.297 195 I CB 0.191 38.188 38.000 -0.005 0.000 1.433 195 I HN 0.211 nan 8.210 nan 0.000 0.509 196 H N 2.641 121.714 119.070 0.005 0.000 2.750 196 H HA 0.141 4.697 4.556 0.000 0.000 0.263 196 H C 0.616 175.937 175.328 -0.012 0.000 0.964 196 H CA -0.280 55.766 56.048 -0.003 0.000 1.205 196 H CB 0.730 30.485 29.762 -0.013 0.000 1.454 196 H HN 0.600 nan 8.280 nan 0.000 0.503 197 S N -0.184 115.575 115.700 0.097 0.000 2.548 197 S HA 0.228 4.698 4.470 0.000 0.000 0.286 197 S C -2.367 172.252 174.600 0.030 0.000 1.098 197 S CA -1.575 56.654 58.200 0.048 0.000 0.930 197 S CB 2.679 65.895 63.200 0.027 0.000 1.070 197 S HN -0.241 nan 8.310 nan 0.000 0.480 198 P HA -0.112 nan 4.420 nan 0.000 0.216 198 P C 0.886 178.192 177.300 0.011 0.000 1.150 198 P CA 1.340 64.451 63.100 0.018 0.000 0.843 198 P CB 0.071 31.782 31.700 0.017 0.000 0.787 199 E N -0.294 119.911 120.200 0.008 0.000 2.077 199 E HA -0.176 4.174 4.350 0.000 0.000 0.193 199 E C 1.947 178.546 176.600 -0.001 0.000 0.989 199 E CA 1.169 57.571 56.400 0.003 0.000 0.800 199 E CB -0.715 28.985 29.700 -0.000 0.000 0.746 199 E HN 0.414 nan 8.360 nan 0.000 0.452 200 E N 0.235 120.434 120.200 -0.001 0.000 2.077 200 E HA -0.171 4.180 4.350 0.000 0.000 0.193 200 E C 2.046 178.643 176.600 -0.006 0.000 0.989 200 E CA 1.019 57.413 56.400 -0.009 0.000 0.800 200 E CB -0.179 29.510 29.700 -0.018 0.000 0.746 200 E HN 0.283 nan 8.360 nan 0.000 0.452 201 A N 1.663 124.483 122.820 0.001 0.000 1.902 201 A HA -0.250 4.070 4.320 0.000 0.000 0.217 201 A C 2.066 179.651 177.584 0.002 0.000 1.181 201 A CA 1.626 53.665 52.037 0.003 0.000 0.623 201 A CB -0.394 18.612 19.000 0.009 0.000 0.818 201 A HN 0.065 nan 8.150 nan 0.000 0.443 202 K N -0.053 120.348 120.400 0.002 0.000 2.026 202 K HA -0.192 4.128 4.320 0.000 0.000 0.208 202 K C 2.208 178.808 176.600 -0.001 0.000 1.048 202 K CA 1.765 58.053 56.287 0.002 0.000 0.929 202 K CB -0.235 32.267 32.500 0.002 0.000 0.713 202 K HN 0.451 nan 8.250 nan 0.000 0.439 203 K N 0.780 121.178 120.400 -0.003 0.000 2.063 203 K HA -0.152 4.168 4.320 0.000 0.000 0.208 203 K C 2.111 178.707 176.600 -0.006 0.000 1.048 203 K CA 1.617 57.900 56.287 -0.006 0.000 0.928 203 K CB -0.135 32.359 32.500 -0.010 0.000 0.713 203 K HN 0.177 nan 8.250 nan 0.000 0.442 204 I N 1.167 121.734 120.570 -0.005 0.000 2.252 204 I HA -0.262 3.908 4.170 0.000 0.000 0.245 204 I C 2.221 178.339 176.117 0.001 0.000 1.102 204 I CA 1.131 62.429 61.300 -0.003 0.000 1.385 204 I CB -0.388 37.610 38.000 -0.003 0.000 1.064 204 I HN 0.285 nan 8.210 nan 0.000 0.414 205 N N 1.083 119.784 118.700 0.002 0.000 2.149 205 N HA -0.222 4.519 4.740 0.000 0.000 0.188 205 N C 1.342 176.855 175.510 0.005 0.000 1.019 205 N CA 1.480 54.533 53.050 0.004 0.000 0.857 205 N CB -0.128 38.361 38.487 0.004 0.000 0.997 205 N HN 0.205 nan 8.380 nan 0.000 0.426 206 D N -0.342 120.059 120.400 0.002 0.000 2.350 206 D HA -0.036 4.604 4.640 0.000 0.000 0.216 206 D C 1.467 177.768 176.300 0.002 0.000 0.968 206 D CA 0.347 54.349 54.000 0.002 0.000 0.894 206 D CB -0.002 40.798 40.800 -0.001 0.000 0.909 206 D HN 0.407 nan 8.370 nan 0.000 0.520 207 L N -0.558 120.666 121.223 0.002 0.000 2.492 207 L HA 0.125 4.465 4.340 0.000 0.000 0.223 207 L C 1.177 178.052 176.870 0.007 0.000 1.132 207 L CA 0.393 55.234 54.840 0.002 0.000 0.850 207 L CB -0.136 41.923 42.059 0.000 0.000 0.966 207 L HN 0.066 nan 8.230 nan 0.000 0.454 208 G N 1.210 110.017 108.800 0.011 0.000 2.303 208 G HA2 -0.195 3.765 3.960 0.000 0.000 0.260 208 G HA3 -0.195 3.765 3.960 0.000 0.000 0.260 208 G C 0.063 174.977 174.900 0.024 0.000 1.106 208 G CA 0.053 45.163 45.100 0.017 0.000 0.900 208 G HN 0.178 nan 8.290 nan 0.000 0.495 209 V N -2.427 117.502 119.914 0.025 0.000 2.953 209 V HA 0.829 4.949 4.120 0.000 0.000 0.304 209 V C 1.579 177.700 176.094 0.045 0.000 1.073 209 V CA 0.492 62.813 62.300 0.035 0.000 1.064 209 V CB 1.227 33.066 31.823 0.027 0.000 1.047 209 V HN 1.444 nan 8.190 nan 0.000 0.478 210 A N 2.255 125.119 122.820 0.072 0.000 2.014 210 A HA 0.547 4.868 4.320 0.000 0.000 0.218 210 A C 1.275 178.877 177.584 0.029 0.000 1.163 210 A CA 1.256 53.349 52.037 0.093 0.000 0.652 210 A CB -0.716 18.414 19.000 0.215 0.000 0.808 210 A HN 1.923 nan 8.150 nan 0.000 0.449 211 G N -2.042 106.759 108.800 0.003 0.000 2.506 211 G HA2 0.514 4.474 3.960 0.000 0.000 0.292 211 G HA3 0.514 4.474 3.960 0.000 0.000 0.292 211 G C -1.582 173.304 174.900 -0.023 0.000 1.425 211 G CA -0.609 44.471 45.100 -0.034 0.000 0.788 211 G HN 0.177 nan 8.290 nan 0.000 0.490 212 I N 0.365 120.918 120.570 -0.028 0.000 2.534 212 I HA 0.394 4.564 4.170 0.000 0.000 0.288 212 I C -0.640 175.464 176.117 -0.021 0.000 1.077 212 I CA -1.011 60.280 61.300 -0.016 0.000 1.051 212 I CB 2.426 40.423 38.000 -0.006 0.000 1.234 212 I HN 0.216 nan 8.210 nan 0.000 0.425 213 V N 6.996 126.900 119.914 -0.017 0.000 2.370 213 V HA 0.409 4.529 4.120 0.000 0.000 0.283 213 V C -0.095 176.002 176.094 0.004 0.000 1.023 213 V CA -0.623 61.668 62.300 -0.015 0.000 0.857 213 V CB 1.847 33.656 31.823 -0.023 0.000 0.985 213 V HN 0.388 nan 8.190 nan 0.000 0.443 214 V N 4.601 124.522 119.914 0.011 0.000 2.417 214 V HA 0.739 4.859 4.120 0.000 0.000 0.291 214 V C 0.757 176.870 176.094 0.032 0.000 1.024 214 V CA 0.387 62.706 62.300 0.031 0.000 0.861 214 V CB 1.210 33.054 31.823 0.035 0.000 0.985 214 V HN 0.930 nan 8.190 nan 0.000 0.436 215 G N 2.943 111.772 108.800 0.048 0.000 2.583 215 G HA2 0.330 4.290 3.960 0.000 0.000 0.214 215 G HA3 0.330 4.290 3.960 0.000 0.000 0.214 215 G C 1.348 176.278 174.900 0.049 0.000 2.072 215 G CA 0.575 45.699 45.100 0.040 0.000 0.745 215 G HN 0.864 nan 8.290 nan 0.000 0.762 216 G N 1.044 109.881 108.800 0.061 0.000 2.475 216 G HA2 0.038 3.999 3.960 0.000 0.000 0.220 216 G HA3 0.038 3.999 3.960 0.000 0.000 0.220 216 G C 1.911 176.829 174.900 0.029 0.000 1.125 216 G CA 1.787 46.914 45.100 0.045 0.000 0.755 216 G HN 0.845 nan 8.290 nan 0.000 0.565 217 A N -0.184 122.666 122.820 0.050 0.000 2.125 217 A HA 0.193 4.513 4.320 0.000 0.000 0.219 217 A C 2.214 179.822 177.584 0.039 0.000 1.156 217 A CA 1.123 53.180 52.037 0.032 0.000 0.671 217 A CB -0.169 18.886 19.000 0.092 0.000 0.794 217 A HN 0.451 nan 8.150 nan 0.000 0.459 218 I N -2.028 118.565 120.570 0.039 0.000 3.565 218 I HA -0.023 4.147 4.170 0.000 0.000 0.287 218 I C 2.044 178.178 176.117 0.028 0.000 1.193 218 I CA 1.338 62.658 61.300 0.034 0.000 1.402 218 I CB 0.372 38.389 38.000 0.029 0.000 1.284 218 I HN 0.357 nan 8.210 nan 0.000 0.454 219 T N -2.109 112.461 114.554 0.026 0.000 3.044 219 T HA 0.301 4.652 4.350 0.000 0.000 0.260 219 T C 0.776 175.490 174.700 0.024 0.000 1.019 219 T CA -0.303 61.810 62.100 0.023 0.000 0.921 219 T CB 0.040 68.920 68.868 0.021 0.000 1.053 219 T HN 0.030 nan 8.240 nan 0.000 0.533 220 R N 2.127 122.642 120.500 0.025 0.000 2.505 220 R HA 0.301 4.641 4.340 0.000 0.000 0.284 220 R C -2.034 174.280 176.300 0.022 0.000 1.324 220 R CA -2.015 54.100 56.100 0.024 0.000 1.432 220 R CB 1.177 31.492 30.300 0.025 0.000 1.107 220 R HN 0.150 nan 8.270 nan 0.000 0.587 221 P HA -0.260 nan 4.420 nan 0.000 0.217 221 P C 1.002 178.317 177.300 0.026 0.000 1.148 221 P CA 1.278 64.392 63.100 0.023 0.000 0.828 221 P CB 0.408 32.115 31.700 0.012 0.000 0.783 222 K N 0.602 121.015 120.400 0.022 0.000 2.032 222 K HA -0.182 4.139 4.320 0.000 0.000 0.209 222 K C 2.118 178.733 176.600 0.024 0.000 1.048 222 K CA 1.620 57.920 56.287 0.022 0.000 0.927 222 K CB -0.206 32.307 32.500 0.021 0.000 0.712 222 K HN 0.085 nan 8.250 nan 0.000 0.441 223 E N 0.349 120.558 120.200 0.015 0.000 2.072 223 E HA -0.158 4.192 4.350 0.000 0.000 0.191 223 E C 2.106 178.697 176.600 -0.015 0.000 0.985 223 E CA 1.309 57.706 56.400 -0.006 0.000 0.801 223 E CB -0.107 29.581 29.700 -0.020 0.000 0.750 223 E HN 0.367 nan 8.360 nan 0.000 0.452 224 I N 1.417 121.995 120.570 0.014 0.000 2.179 224 I HA -0.280 3.891 4.170 0.000 0.000 0.242 224 I C 2.634 178.875 176.117 0.206 0.000 1.088 224 I CA 1.115 62.460 61.300 0.075 0.000 1.357 224 I CB -0.419 37.653 38.000 0.118 0.000 1.051 224 I HN 0.061 nan 8.210 nan 0.000 0.409 225 A N 0.506 123.420 122.820 0.156 0.000 1.902 225 A HA -0.243 4.077 4.320 0.000 0.000 0.217 225 A C 2.222 179.897 177.584 0.151 0.000 1.181 225 A CA 1.844 53.977 52.037 0.160 0.000 0.623 225 A CB -0.677 18.355 19.000 0.053 0.000 0.818 225 A HN 0.458 nan 8.150 nan 0.000 0.443 226 E N -0.596 119.653 120.200 0.081 0.000 2.097 226 E HA -0.223 4.127 4.350 0.000 0.000 0.196 226 E C 2.339 178.966 176.600 0.045 0.000 1.000 226 E CA 1.338 57.768 56.400 0.051 0.000 0.804 226 E CB -0.172 29.542 29.700 0.023 0.000 0.740 226 E HN 0.530 nan 8.360 nan 0.000 0.454 227 R N -0.358 120.153 120.500 0.018 0.000 2.092 227 R HA -0.109 4.231 4.340 0.000 0.000 0.231 227 R C 2.176 178.435 176.300 -0.067 0.000 1.119 227 R CA 1.095 57.160 56.100 -0.059 0.000 0.970 227 R CB -0.270 29.935 30.300 -0.158 0.000 0.864 227 R HN 0.160 nan 8.270 nan 0.000 0.440 228 F N 0.816 120.753 119.950 -0.023 0.000 2.102 228 F HA -0.175 4.352 4.527 0.000 0.000 0.298 228 F C 2.248 178.043 175.800 -0.009 0.000 1.105 228 F CA 1.346 59.338 58.000 -0.014 0.000 1.239 228 F CB -0.290 38.702 39.000 -0.013 0.000 0.991 228 F HN -0.078 nan 8.300 nan 0.000 0.474 229 I N -0.377 120.306 120.570 0.188 0.000 2.286 229 I HA -0.246 3.925 4.170 0.000 0.000 0.248 229 I C 2.369 178.522 176.117 0.060 0.000 1.115 229 I CA 1.330 62.691 61.300 0.102 0.000 1.392 229 I CB -0.340 37.703 38.000 0.072 0.000 1.065 229 I HN 0.071 nan 8.210 nan 0.000 0.418 230 E N 1.561 121.786 120.200 0.042 0.000 2.110 230 E HA -0.188 4.162 4.350 0.000 0.000 0.193 230 E C 2.097 178.703 176.600 0.010 0.000 0.988 230 E CA 1.536 57.946 56.400 0.018 0.000 0.804 230 E CB -0.176 29.527 29.700 0.004 0.000 0.745 230 E HN 0.412 nan 8.360 nan 0.000 0.458 231 A N 0.305 123.127 122.820 0.004 0.000 2.070 231 A HA -0.070 4.250 4.320 0.000 0.000 0.220 231 A C 1.979 179.572 177.584 0.016 0.000 1.159 231 A CA 1.088 53.122 52.037 -0.004 0.000 0.656 231 A CB -0.484 18.498 19.000 -0.029 0.000 0.800 231 A HN 0.353 nan 8.150 nan 0.000 0.453 232 L N -1.099 120.143 121.223 0.032 0.000 2.591 232 L HA 0.073 4.413 4.340 0.000 0.000 0.228 232 L C 0.775 177.658 176.870 0.021 0.000 1.133 232 L CA 0.122 54.981 54.840 0.032 0.000 0.880 232 L CB -0.319 41.766 42.059 0.043 0.000 1.033 232 L HN 0.274 nan 8.230 nan 0.000 0.450 233 K N 0.000 120.410 120.400 0.017 0.000 2.780 233 K HA 0.000 4.320 4.320 0.000 0.000 0.191 233 K CA 0.000 56.294 56.287 0.012 0.000 0.838 233 K CB 0.000 32.507 32.500 0.011 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543