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 2wh4_1_C DATA FIRST_RESID 18 DATA SEQUENCE KVYTIDEAAR XXXXXXTAKF DETVEVHAKL GIDPRRSDQN VRGTVSLPHG DATA SEQUENCE LGKQVRVLAI AKGEKIKEAE EAGADYVGGE EIIQKILDGW MDFXXXXXXX DATA SEQUENCE XVMGAVGSKL GRILGPRGLX XNPKAGTVGF NIGEIIREIK AGRIEFRNDK DATA SEQUENCE TGAIHAPVGK ASFPPEKLAD NIRAFIRALE AHKPEGAKGT FLRSVYVTTT DATA SEQUENCE MGPSVRI 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.634 176.600 0.057 0.000 0.988 18 K CA 0.000 56.295 56.287 0.014 0.000 0.838 18 K CB 0.000 32.504 32.500 0.006 0.000 1.064 19 V N 1.941 121.919 119.914 0.106 0.000 0.484 19 V HA -0.362 3.758 4.120 -0.000 0.000 0.092 19 V C -0.246 176.046 176.094 0.329 0.000 2.388 19 V CA 1.931 64.359 62.300 0.214 0.000 3.640 19 V CB -1.874 30.145 31.823 0.327 0.000 0.922 19 V HN 0.935 nan 8.190 nan 0.000 0.967 20 Y N -1.289 119.015 120.300 0.007 0.000 2.982 20 Y HA 0.599 5.149 4.550 -0.000 0.000 0.312 20 Y C 0.306 176.212 175.900 0.009 0.000 1.601 20 Y CA -0.340 57.764 58.100 0.008 0.000 1.092 20 Y CB 0.280 38.745 38.460 0.008 0.000 1.918 20 Y HN 0.351 nan 8.280 nan 0.000 0.425 21 T N 1.897 116.430 114.554 -0.034 0.000 3.738 21 T HA 0.222 4.571 4.350 -0.000 0.000 0.231 21 T C 0.089 174.559 174.700 -0.384 0.000 0.967 21 T CA -0.264 61.756 62.100 -0.133 0.000 1.227 21 T CB -1.573 67.301 68.868 0.009 0.000 1.136 21 T HN 0.441 nan 8.240 nan 0.000 0.807 22 I N 3.470 123.770 120.570 -0.450 0.000 2.691 22 I HA 0.030 4.200 4.170 -0.000 0.000 0.288 22 I C 0.701 176.687 176.117 -0.219 0.000 1.143 22 I CA 0.114 61.151 61.300 -0.439 0.000 1.364 22 I CB -0.289 37.534 38.000 -0.295 0.000 1.435 22 I HN 0.600 nan 8.210 nan 0.000 0.551 23 D N 4.238 124.532 120.400 -0.178 0.000 2.340 23 D HA -0.029 4.611 4.640 -0.000 0.000 0.217 23 D C 1.171 177.439 176.300 -0.053 0.000 1.081 23 D CA 0.448 54.402 54.000 -0.076 0.000 0.842 23 D CB 0.589 41.371 40.800 -0.029 0.000 0.934 23 D HN 0.502 nan 8.370 nan 0.000 0.511 24 E N 0.067 120.222 120.200 -0.075 0.000 2.558 24 E HA 0.245 4.595 4.350 -0.000 0.000 0.205 24 E C 0.455 177.032 176.600 -0.038 0.000 1.006 24 E CA -0.156 56.220 56.400 -0.039 0.000 0.961 24 E CB 0.370 30.057 29.700 -0.022 0.000 1.044 24 E HN 0.027 nan 8.360 nan 0.000 0.465 25 A N -0.032 122.758 122.820 -0.049 0.000 2.594 25 A HA 0.648 4.968 4.320 -0.000 0.000 0.287 25 A C 0.639 178.208 177.584 -0.026 0.000 1.227 25 A CA 0.187 52.201 52.037 -0.037 0.000 0.952 25 A CB 0.294 19.265 19.000 -0.049 0.000 1.161 25 A HN 0.156 nan 8.150 nan 0.000 0.524 26 A N 1.333 124.141 122.820 -0.020 0.000 3.064 26 A HA 0.595 4.915 4.320 -0.000 0.000 0.339 26 A C 0.298 177.881 177.584 -0.002 0.000 1.078 26 A CA -0.647 51.383 52.037 -0.011 0.000 0.869 26 A CB -0.139 18.855 19.000 -0.011 0.000 1.067 26 A HN 0.648 nan 8.150 nan 0.000 0.480 35 A N 0.484 123.321 122.820 0.029 0.000 1.704 35 A HA 0.730 5.050 4.320 -0.000 0.000 0.211 35 A C 0.580 178.188 177.584 0.040 0.000 1.792 35 A CA 0.325 52.379 52.037 0.028 0.000 1.264 35 A CB 0.387 19.399 19.000 0.020 0.000 1.235 35 A HN 0.300 nan 8.150 nan 0.000 0.440 36 K N -1.017 119.417 120.400 0.057 0.000 1.884 36 K HA 0.517 4.837 4.320 -0.000 0.000 0.250 36 K C -0.914 175.785 176.600 0.165 0.000 1.009 36 K CA -0.998 55.342 56.287 0.089 0.000 0.925 36 K CB 0.095 32.642 32.500 0.078 0.000 1.839 36 K HN 0.121 nan 8.250 nan 0.000 0.735 37 F N 3.255 123.201 119.950 -0.007 0.000 2.556 37 F HA 0.094 4.621 4.527 -0.000 0.000 0.344 37 F C -0.273 175.521 175.800 -0.010 0.000 1.255 37 F CA -0.592 57.402 58.000 -0.010 0.000 1.091 37 F CB 0.113 39.106 39.000 -0.011 0.000 1.325 37 F HN 0.394 nan 8.300 nan 0.000 0.627 38 D N 6.218 126.703 120.400 0.141 0.000 3.033 38 D HA -0.163 4.477 4.640 -0.000 0.000 0.279 38 D C 0.643 176.768 176.300 -0.293 0.000 1.500 38 D CA 0.975 54.944 54.000 -0.052 0.000 1.355 38 D CB 0.221 41.032 40.800 0.019 0.000 1.182 38 D HN 0.764 nan 8.370 nan 0.000 0.593 39 E N -0.444 119.572 120.200 -0.306 0.000 2.453 39 E HA -0.051 4.299 4.350 -0.000 0.000 0.211 39 E C 1.730 178.226 176.600 -0.173 0.000 0.897 39 E CA -0.021 56.173 56.400 -0.343 0.000 1.063 39 E CB 0.363 29.821 29.700 -0.404 0.000 1.080 39 E HN 0.145 nan 8.360 nan 0.000 0.512 40 T N 1.401 115.890 114.554 -0.108 0.000 3.025 40 T HA -0.052 4.298 4.350 -0.000 0.000 0.270 40 T C 1.010 175.692 174.700 -0.031 0.000 1.126 40 T CA 0.334 62.403 62.100 -0.052 0.000 1.105 40 T CB -0.479 68.377 68.868 -0.020 0.000 0.884 40 T HN 0.068 nan 8.240 nan 0.000 0.522 41 V N 0.590 120.473 119.914 -0.052 0.000 2.673 41 V HA 0.410 4.530 4.120 -0.000 0.000 0.303 41 V C -0.154 175.897 176.094 -0.072 0.000 1.046 41 V CA -0.632 61.652 62.300 -0.026 0.000 1.126 41 V CB 0.463 32.261 31.823 -0.042 0.000 0.934 41 V HN 0.426 nan 8.190 nan 0.000 0.487 42 E N 2.677 122.816 120.200 -0.102 0.000 2.446 42 E HA 0.708 5.058 4.350 -0.000 0.000 0.267 42 E C -1.448 174.883 176.600 -0.449 0.000 0.955 42 E CA -1.090 55.087 56.400 -0.371 0.000 0.842 42 E CB 2.475 31.773 29.700 -0.670 0.000 1.504 42 E HN 0.460 nan 8.360 nan 0.000 0.438 43 V N 2.249 121.871 119.914 -0.487 0.000 2.271 43 V HA 0.176 4.296 4.120 -0.000 0.000 0.259 43 V C -1.351 174.608 176.094 -0.225 0.000 1.030 43 V CA -0.687 61.467 62.300 -0.244 0.000 0.957 43 V CB -0.611 31.140 31.823 -0.118 0.000 1.186 43 V HN 0.527 nan 8.190 nan 0.000 0.471 44 H N 1.639 120.701 119.070 -0.013 0.000 2.911 44 H HA 0.777 5.333 4.556 -0.000 0.000 0.273 44 H C 0.323 175.645 175.328 -0.010 0.000 1.157 44 H CA 0.069 56.110 56.048 -0.012 0.000 1.402 44 H CB 0.546 30.300 29.762 -0.012 0.000 1.463 44 H HN 0.591 nan 8.280 nan 0.000 0.475 45 A N 2.605 125.479 122.820 0.089 0.000 2.344 45 A HA 0.741 5.061 4.320 -0.000 0.000 0.307 45 A C -0.426 177.182 177.584 0.040 0.000 1.151 45 A CA -0.989 51.081 52.037 0.055 0.000 0.842 45 A CB 1.252 20.269 19.000 0.030 0.000 1.350 45 A HN 0.457 nan 8.150 nan 0.000 0.459 46 K N 0.912 121.328 120.400 0.026 0.000 2.675 46 K HA 0.466 4.786 4.320 -0.000 0.000 0.224 46 K C -0.669 175.939 176.600 0.012 0.000 1.003 46 K CA -0.342 55.956 56.287 0.018 0.000 1.034 46 K CB -0.026 32.483 32.500 0.015 0.000 1.218 46 K HN 0.763 nan 8.250 nan 0.000 0.507 47 L N -0.027 121.202 121.223 0.010 0.000 2.783 47 L HA 0.815 5.155 4.340 -0.000 0.000 0.205 47 L C 0.872 177.746 176.870 0.005 0.000 1.985 47 L CA -0.952 53.892 54.840 0.007 0.000 2.546 47 L CB -0.721 41.342 42.059 0.006 0.000 2.829 47 L HN 0.468 nan 8.230 nan 0.000 0.614 48 G N 0.159 108.961 108.800 0.004 0.000 2.638 48 G HA2 0.020 3.980 3.960 -0.000 0.000 0.227 48 G HA3 0.020 3.980 3.960 -0.000 0.000 0.227 48 G C -0.538 174.363 174.900 0.003 0.000 1.096 48 G CA 0.468 45.570 45.100 0.003 0.000 0.866 48 G HN 0.550 nan 8.290 nan 0.000 0.493 49 I N -0.298 120.273 120.570 0.003 0.000 3.775 49 I HA 0.432 4.602 4.170 -0.000 0.000 0.272 49 I C 0.051 176.169 176.117 0.002 0.000 1.292 49 I CA -1.146 60.155 61.300 0.002 0.000 1.050 49 I CB 1.700 39.701 38.000 0.002 0.000 1.422 49 I HN 0.580 nan 8.210 nan 0.000 0.561 50 D N 2.925 123.326 120.400 0.001 0.000 2.514 50 D HA 0.275 4.915 4.640 -0.000 0.000 0.267 50 D C -2.635 173.665 176.300 0.001 0.000 1.165 50 D CA -1.479 52.521 54.000 0.001 0.000 0.958 50 D CB 0.045 40.846 40.800 0.001 0.000 0.992 50 D HN 0.271 nan 8.370 nan 0.000 0.506 51 P HA 0.322 nan 4.420 nan 0.000 0.295 51 P C 0.255 177.555 177.300 0.001 0.000 1.354 51 P CA -0.255 62.845 63.100 0.001 0.000 0.814 51 P CB 1.657 33.358 31.700 0.001 0.000 0.935 52 R N 1.680 122.180 120.500 0.001 0.000 4.063 52 R HA -0.190 4.150 4.340 -0.000 0.000 0.274 52 R C 0.068 176.368 176.300 0.000 0.000 0.242 52 R CA 0.997 57.097 56.100 0.000 0.000 0.950 52 R CB -1.425 28.876 30.300 0.000 0.000 1.029 52 R HN 0.534 nan 8.270 nan 0.000 0.546 53 R N 1.881 122.381 120.500 0.000 0.000 2.937 53 R HA 0.421 4.761 4.340 -0.000 0.000 0.264 53 R C -0.780 175.520 176.300 0.000 0.000 1.334 53 R CA 0.238 56.338 56.100 0.000 0.000 1.516 53 R CB 1.206 31.506 30.300 0.000 0.000 1.187 53 R HN 0.568 nan 8.270 nan 0.000 0.609 54 S N 0.181 115.882 115.700 0.000 0.000 2.656 54 S HA 0.454 4.924 4.470 -0.000 0.000 0.265 54 S C -1.767 172.834 174.600 0.000 0.000 1.132 54 S CA -1.040 57.161 58.200 0.000 0.000 0.819 54 S CB 2.097 65.297 63.200 0.000 0.000 1.119 54 S HN 0.457 nan 8.310 nan 0.000 0.476 55 D N -0.592 119.808 120.400 0.000 0.000 2.809 55 D HA 0.390 5.030 4.640 -0.000 0.000 0.336 55 D C -1.537 174.763 176.300 0.000 0.000 1.367 55 D CA -0.570 53.430 54.000 0.000 0.000 0.815 55 D CB 0.743 41.544 40.800 0.000 0.000 1.381 55 D HN 0.853 nan 8.370 nan 0.000 0.471 56 Q N -0.053 119.747 119.800 0.000 0.000 2.433 56 Q HA 0.702 5.042 4.340 -0.000 0.000 0.279 56 Q C -1.096 174.903 176.000 -0.001 0.000 1.105 56 Q CA -0.809 54.994 55.803 -0.000 0.000 0.815 56 Q CB 2.475 31.213 28.738 0.000 0.000 1.403 56 Q HN 0.447 nan 8.270 nan 0.000 0.435 57 N N 0.824 119.523 118.700 -0.002 0.000 4.296 57 N HA 0.103 4.843 4.740 -0.000 0.000 0.183 57 N C -0.697 174.812 175.510 -0.003 0.000 1.159 57 N CA 0.062 53.111 53.050 -0.002 0.000 0.980 57 N CB 1.421 39.907 38.487 -0.002 0.000 1.621 57 N HN 0.706 nan 8.380 nan 0.000 0.861 58 V N 1.576 121.488 119.914 -0.004 0.000 3.960 58 V HA 0.521 4.641 4.120 -0.000 0.000 0.274 58 V C 0.565 176.656 176.094 -0.005 0.000 0.973 58 V CA 0.006 62.303 62.300 -0.005 0.000 0.981 58 V CB 0.066 31.884 31.823 -0.008 0.000 1.222 58 V HN 0.611 nan 8.190 nan 0.000 0.437 59 R N 0.213 120.710 120.500 -0.005 0.000 2.670 59 R HA 0.542 4.882 4.340 -0.000 0.000 0.289 59 R C 0.063 176.360 176.300 -0.005 0.000 0.965 59 R CA -0.258 55.840 56.100 -0.004 0.000 0.899 59 R CB 0.548 30.846 30.300 -0.003 0.000 1.173 59 R HN 1.068 nan 8.270 nan 0.000 0.456 60 G N 1.992 110.790 108.800 -0.004 0.000 2.195 60 G HA2 0.167 4.127 3.960 -0.000 0.000 0.264 60 G HA3 0.167 4.127 3.960 -0.000 0.000 0.264 60 G C 0.266 175.164 174.900 -0.003 0.000 1.148 60 G CA 0.713 45.811 45.100 -0.004 0.000 1.023 60 G HN 0.975 nan 8.290 nan 0.000 0.429 61 T N -0.883 113.668 114.554 -0.005 0.000 2.713 61 T HA -0.229 4.121 4.350 -0.000 0.000 0.482 61 T C 0.980 175.679 174.700 -0.003 0.000 0.789 61 T CA 0.456 62.554 62.100 -0.004 0.000 2.526 61 T CB -1.951 66.916 68.868 -0.001 0.000 1.658 61 T HN 0.679 nan 8.240 nan 0.000 0.523 62 V N 2.074 121.985 119.914 -0.005 0.000 2.403 62 V HA 0.141 4.261 4.120 -0.000 0.000 0.228 62 V C 2.109 178.200 176.094 -0.005 0.000 1.082 62 V CA 1.355 63.652 62.300 -0.005 0.000 1.073 62 V CB -0.434 31.386 31.823 -0.006 0.000 0.696 62 V HN 0.893 nan 8.190 nan 0.000 0.485 63 S N -1.845 113.852 115.700 -0.006 0.000 4.149 63 S HA 0.598 5.068 4.470 -0.000 0.000 0.195 63 S C -0.610 173.986 174.600 -0.006 0.000 1.092 63 S CA -0.169 58.027 58.200 -0.007 0.000 1.650 63 S CB 0.636 63.831 63.200 -0.009 0.000 1.076 63 S HN 0.288 nan 8.310 nan 0.000 0.805 64 L N 2.771 123.988 121.223 -0.009 0.000 2.263 64 L HA -0.063 4.277 4.340 -0.000 0.000 0.574 64 L C -2.135 174.728 176.870 -0.012 0.000 1.000 64 L CA -0.133 54.703 54.840 -0.006 0.000 1.256 64 L CB -0.879 41.181 42.059 0.002 0.000 1.933 64 L HN 0.421 nan 8.230 nan 0.000 0.985 65 P HA -0.114 nan 4.420 nan 0.000 0.212 65 P C 0.792 178.031 177.300 -0.102 0.000 1.178 65 P CA 1.092 64.131 63.100 -0.101 0.000 0.915 65 P CB -0.019 31.580 31.700 -0.169 0.000 0.788 66 H N -1.408 117.666 119.070 0.006 0.000 2.603 66 H HA 0.359 4.915 4.556 -0.000 0.000 0.370 66 H C 1.463 176.795 175.328 0.006 0.000 1.225 66 H CA 1.027 57.081 56.048 0.011 0.000 1.410 66 H CB 0.922 30.693 29.762 0.014 0.000 1.495 66 H HN 0.220 nan 8.280 nan 0.000 0.602 67 G N -0.257 108.646 108.800 0.172 0.000 2.626 67 G HA2 0.103 4.063 3.960 -0.000 0.000 0.193 67 G HA3 0.103 4.063 3.960 -0.000 0.000 0.193 67 G C 0.555 175.495 174.900 0.066 0.000 1.195 67 G CA 0.077 45.228 45.100 0.086 0.000 0.864 67 G HN 0.613 nan 8.290 nan 0.000 0.790 68 L N -0.343 120.930 121.223 0.084 0.000 5.051 68 L HA -0.199 4.141 4.340 -0.000 0.000 0.432 68 L C 1.387 178.311 176.870 0.091 0.000 1.055 68 L CA 0.384 55.276 54.840 0.087 0.000 1.095 68 L CB -1.750 40.343 42.059 0.056 0.000 1.957 68 L HN 0.953 nan 8.230 nan 0.000 0.727 69 G N 0.929 109.772 108.800 0.071 0.000 2.325 69 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.274 69 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.274 69 G C 0.722 175.657 174.900 0.059 0.000 0.921 69 G CA 0.757 45.893 45.100 0.060 0.000 1.340 69 G HN 0.302 nan 8.290 nan 0.000 0.447 70 K N 0.045 120.472 120.400 0.046 0.000 3.018 70 K HA 0.313 4.633 4.320 -0.000 0.000 0.341 70 K C 0.932 177.555 176.600 0.039 0.000 1.018 70 K CA -0.120 56.192 56.287 0.042 0.000 1.146 70 K CB 0.091 32.605 32.500 0.023 0.000 1.160 70 K HN 0.437 nan 8.250 nan 0.000 0.471 71 Q N 0.719 120.539 119.800 0.033 0.000 2.805 71 Q HA 0.208 4.548 4.340 -0.000 0.000 0.360 71 Q C -1.442 174.577 176.000 0.032 0.000 0.832 71 Q CA -0.176 55.649 55.803 0.036 0.000 1.020 71 Q CB 0.153 28.913 28.738 0.037 0.000 1.444 71 Q HN 0.301 nan 8.270 nan 0.000 0.391 72 V N 1.772 121.703 119.914 0.029 0.000 2.790 72 V HA -0.140 3.980 4.120 -0.000 0.000 0.304 72 V C 0.782 176.897 176.094 0.035 0.000 1.142 72 V CA 1.055 63.369 62.300 0.024 0.000 1.282 72 V CB 0.377 32.214 31.823 0.023 0.000 0.877 72 V HN 0.509 nan 8.190 nan 0.000 0.504 73 R N 2.626 123.142 120.500 0.025 0.000 3.130 73 R HA 0.329 4.669 4.340 -0.000 0.000 0.348 73 R C -0.621 175.702 176.300 0.038 0.000 1.241 73 R CA -0.470 55.652 56.100 0.036 0.000 1.141 73 R CB 0.739 31.034 30.300 -0.008 0.000 1.453 73 R HN 0.573 nan 8.270 nan 0.000 0.590 74 V N 1.947 121.884 119.914 0.039 0.000 2.678 74 V HA -0.154 3.966 4.120 -0.000 0.000 0.304 74 V C 1.025 177.142 176.094 0.039 0.000 1.086 74 V CA 0.676 62.995 62.300 0.031 0.000 1.246 74 V CB 0.348 32.188 31.823 0.028 0.000 0.861 74 V HN 0.536 nan 8.190 nan 0.000 0.491 75 L N 6.251 127.492 121.223 0.029 0.000 2.934 75 L HA 0.463 4.803 4.340 -0.000 0.000 0.233 75 L C 1.212 178.097 176.870 0.025 0.000 1.358 75 L CA -0.231 54.627 54.840 0.031 0.000 1.233 75 L CB -0.371 41.700 42.059 0.021 0.000 1.594 75 L HN 0.815 nan 8.230 nan 0.000 0.439 76 A N 0.873 123.710 122.820 0.027 0.000 2.591 76 A HA -0.110 4.210 4.320 -0.000 0.000 0.244 76 A C 1.229 178.823 177.584 0.017 0.000 1.031 76 A CA 0.101 52.150 52.037 0.020 0.000 0.767 76 A CB -0.049 18.963 19.000 0.020 0.000 0.942 76 A HN 0.512 nan 8.150 nan 0.000 0.514 77 I N 2.827 123.405 120.570 0.013 0.000 3.493 77 I HA -0.049 4.121 4.170 -0.000 0.000 0.311 77 I C 1.558 177.680 176.117 0.009 0.000 1.210 77 I CA 0.716 62.022 61.300 0.011 0.000 1.210 77 I CB -1.467 36.538 38.000 0.008 0.000 0.993 77 I HN 0.659 nan 8.210 nan 0.000 0.539 78 A N 1.161 123.987 122.820 0.010 0.000 3.017 78 A HA -0.014 4.306 4.320 -0.000 0.000 0.283 78 A C 1.646 179.234 177.584 0.006 0.000 1.892 78 A CA -0.039 52.002 52.037 0.007 0.000 1.469 78 A CB -0.504 18.500 19.000 0.006 0.000 0.999 78 A HN 0.436 nan 8.150 nan 0.000 0.605 79 K N 0.769 121.172 120.400 0.006 0.000 2.081 79 K HA -0.299 4.021 4.320 -0.000 0.000 0.222 79 K C 1.499 178.101 176.600 0.004 0.000 1.055 79 K CA 2.290 58.580 56.287 0.005 0.000 0.954 79 K CB -0.044 32.458 32.500 0.004 0.000 0.732 79 K HN 0.824 nan 8.250 nan 0.000 0.458 80 G N -1.325 107.476 108.800 0.002 0.000 4.251 80 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.147 80 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.147 80 G C 0.010 174.908 174.900 -0.003 0.000 1.014 80 G CA -0.406 44.694 45.100 -0.001 0.000 0.831 80 G HN 0.154 nan 8.290 nan 0.000 0.539 81 E N 0.734 120.933 120.200 -0.002 0.000 2.304 81 E HA 0.238 4.588 4.350 -0.000 0.000 0.212 81 E C -0.240 176.357 176.600 -0.004 0.000 1.185 81 E CA 0.151 56.549 56.400 -0.004 0.000 1.326 81 E CB 0.080 29.779 29.700 -0.002 0.000 1.283 81 E HN 0.274 nan 8.360 nan 0.000 0.440 82 K N 0.897 121.294 120.400 -0.005 0.000 3.394 82 K HA 0.223 4.543 4.320 -0.000 0.000 0.175 82 K C -0.017 176.577 176.600 -0.010 0.000 1.047 82 K CA -0.086 56.198 56.287 -0.006 0.000 0.814 82 K CB 0.803 33.302 32.500 -0.002 0.000 0.803 82 K HN 0.032 nan 8.250 nan 0.000 0.522 83 I N 0.464 121.025 120.570 -0.015 0.000 4.057 83 I HA 0.052 4.222 4.170 -0.000 0.000 0.334 83 I C 0.503 176.603 176.117 -0.028 0.000 1.308 83 I CA 0.465 61.750 61.300 -0.025 0.000 1.125 83 I CB 0.288 38.272 38.000 -0.027 0.000 1.034 83 I HN 0.072 nan 8.210 nan 0.000 0.401 84 K N 0.426 120.814 120.400 -0.020 0.000 2.387 84 K HA 0.250 4.570 4.320 -0.000 0.000 0.203 84 K C 1.024 177.615 176.600 -0.014 0.000 1.030 84 K CA 0.178 56.454 56.287 -0.018 0.000 1.099 84 K CB 0.666 33.157 32.500 -0.014 0.000 0.863 84 K HN 0.159 nan 8.250 nan 0.000 0.529 85 E N -1.040 119.153 120.200 -0.012 0.000 2.652 85 E HA 0.189 4.539 4.350 -0.000 0.000 0.197 85 E C 0.918 177.515 176.600 -0.005 0.000 0.936 85 E CA 0.318 56.713 56.400 -0.007 0.000 1.638 85 E CB 0.534 30.231 29.700 -0.005 0.000 1.884 85 E HN 0.151 nan 8.360 nan 0.000 1.005 86 A N 1.119 123.935 122.820 -0.006 0.000 2.251 86 A HA 0.014 4.334 4.320 -0.000 0.000 0.209 86 A C 1.382 178.965 177.584 -0.001 0.000 1.187 86 A CA 0.474 52.511 52.037 -0.001 0.000 0.823 86 A CB -0.102 18.899 19.000 0.002 0.000 0.846 86 A HN 0.066 nan 8.150 nan 0.000 0.486 87 E N -0.346 119.846 120.200 -0.014 0.000 2.481 87 E HA 0.066 4.416 4.350 -0.000 0.000 0.198 87 E C -0.417 176.176 176.600 -0.012 0.000 1.027 87 E CA 0.148 56.533 56.400 -0.024 0.000 0.900 87 E CB 0.334 29.995 29.700 -0.064 0.000 0.993 87 E HN 0.659 nan 8.360 nan 0.000 0.482 88 E N -0.026 120.172 120.200 -0.004 0.000 4.170 88 E HA 0.301 4.651 4.350 -0.000 0.000 0.199 88 E C -0.625 175.978 176.600 0.006 0.000 1.080 88 E CA -0.121 56.280 56.400 0.002 0.000 1.446 88 E CB 1.644 31.342 29.700 -0.004 0.000 1.170 88 E HN 0.097 nan 8.360 nan 0.000 0.429 89 A N -0.057 122.769 122.820 0.010 0.000 2.556 89 A HA 0.547 4.867 4.320 -0.000 0.000 0.208 89 A C 0.850 178.442 177.584 0.014 0.000 1.156 89 A CA 0.173 52.217 52.037 0.011 0.000 1.290 89 A CB 0.122 19.127 19.000 0.007 0.000 1.169 89 A HN 0.403 nan 8.150 nan 0.000 0.468 90 G N -1.476 107.336 108.800 0.019 0.000 3.033 90 G HA2 0.498 4.458 3.960 -0.000 0.000 0.208 90 G HA3 0.498 4.458 3.960 -0.000 0.000 0.208 90 G C 0.201 175.119 174.900 0.030 0.000 1.006 90 G CA 0.665 45.778 45.100 0.022 0.000 0.808 90 G HN 1.934 nan 8.290 nan 0.000 0.499 91 A N 0.749 123.589 122.820 0.034 0.000 2.449 91 A HA 0.655 4.975 4.320 -0.000 0.000 0.302 91 A C 0.398 178.021 177.584 0.066 0.000 1.048 91 A CA 0.532 52.600 52.037 0.053 0.000 0.708 91 A CB 1.247 20.277 19.000 0.050 0.000 1.274 91 A HN 0.343 nan 8.150 nan 0.000 0.410 92 D N -0.116 120.355 120.400 0.118 0.000 2.366 92 D HA 0.051 4.691 4.640 -0.000 0.000 0.205 92 D C -0.747 175.657 176.300 0.173 0.000 1.022 92 D CA 0.823 54.913 54.000 0.149 0.000 0.868 92 D CB 0.203 41.133 40.800 0.215 0.000 0.953 92 D HN 0.391 nan 8.370 nan 0.000 0.514 93 Y N 0.863 121.165 120.300 0.004 0.000 2.322 93 Y HA 0.307 4.857 4.550 -0.000 0.000 0.324 93 Y C -0.579 175.323 175.900 0.003 0.000 1.027 93 Y CA -1.327 56.775 58.100 0.003 0.000 1.179 93 Y CB 2.332 40.794 38.460 0.003 0.000 1.136 93 Y HN -0.110 nan 8.280 nan 0.000 0.449 94 V N 1.299 121.252 119.914 0.066 0.000 2.327 94 V HA 0.718 4.838 4.120 -0.000 0.000 0.272 94 V C 0.600 176.713 176.094 0.033 0.000 1.019 94 V CA -0.088 62.242 62.300 0.049 0.000 0.814 94 V CB 0.746 32.581 31.823 0.020 0.000 1.040 94 V HN 0.810 nan 8.190 nan 0.000 0.440 95 G N 3.511 112.343 108.800 0.054 0.000 2.770 95 G HA2 0.498 4.458 3.960 -0.000 0.000 0.212 95 G HA3 0.498 4.458 3.960 -0.000 0.000 0.212 95 G C 0.779 175.692 174.900 0.022 0.000 1.357 95 G CA 1.072 46.196 45.100 0.040 0.000 0.837 95 G HN 1.916 nan 8.290 nan 0.000 0.610 96 G N -1.720 107.093 108.800 0.022 0.000 2.320 96 G HA2 0.080 4.040 3.960 -0.000 0.000 0.274 96 G HA3 0.080 4.040 3.960 -0.000 0.000 0.274 96 G C -0.176 174.732 174.900 0.013 0.000 1.324 96 G CA 0.073 45.181 45.100 0.014 0.000 0.957 96 G HN 0.241 nan 8.290 nan 0.000 0.481 97 E N 0.330 120.536 120.200 0.010 0.000 2.405 97 E HA 0.078 4.428 4.350 -0.000 0.000 0.194 97 E C 1.336 177.941 176.600 0.009 0.000 1.149 97 E CA 0.519 56.924 56.400 0.008 0.000 0.933 97 E CB 0.145 29.849 29.700 0.006 0.000 1.028 97 E HN 0.576 nan 8.360 nan 0.000 0.487 98 E N 0.252 120.458 120.200 0.011 0.000 2.079 98 E HA -0.000 4.350 4.350 -0.000 0.000 0.191 98 E C 1.722 178.330 176.600 0.013 0.000 0.961 98 E CA 0.282 56.689 56.400 0.011 0.000 0.823 98 E CB 0.111 29.819 29.700 0.012 0.000 0.789 98 E HN 0.246 nan 8.360 nan 0.000 0.459 99 I N 2.167 122.747 120.570 0.016 0.000 3.102 99 I HA -0.208 3.962 4.170 -0.000 0.000 0.278 99 I C 1.851 177.975 176.117 0.012 0.000 1.316 99 I CA 0.223 61.533 61.300 0.017 0.000 1.425 99 I CB -0.381 37.632 38.000 0.022 0.000 1.073 99 I HN 0.168 nan 8.210 nan 0.000 0.503 100 I N 0.851 121.427 120.570 0.011 0.000 2.118 100 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 100 I C 1.509 177.630 176.117 0.007 0.000 1.070 100 I CA 2.065 63.370 61.300 0.008 0.000 1.327 100 I CB -0.649 37.355 38.000 0.007 0.000 1.034 100 I HN 0.487 nan 8.210 nan 0.000 0.405 101 Q N -1.207 118.597 119.800 0.007 0.000 2.040 101 Q HA 0.116 4.456 4.340 -0.000 0.000 0.240 101 Q C 0.839 176.844 176.000 0.007 0.000 0.844 101 Q CA 0.127 55.934 55.803 0.007 0.000 1.003 101 Q CB 0.542 29.283 28.738 0.005 0.000 1.281 101 Q HN 0.419 nan 8.270 nan 0.000 0.402 102 K N -0.079 120.326 120.400 0.009 0.000 2.410 102 K HA 0.465 4.785 4.320 -0.000 0.000 0.200 102 K C 0.974 177.581 176.600 0.012 0.000 1.023 102 K CA 0.980 57.273 56.287 0.010 0.000 1.149 102 K CB -0.089 32.418 32.500 0.012 0.000 0.859 102 K HN 0.325 nan 8.250 nan 0.000 0.514 103 I N -2.850 117.727 120.570 0.011 0.000 4.661 103 I HA 0.499 4.669 4.170 -0.000 0.000 0.372 103 I C 1.935 178.056 176.117 0.007 0.000 1.209 103 I CA 0.470 61.776 61.300 0.010 0.000 1.313 103 I CB -0.353 37.654 38.000 0.013 0.000 1.949 103 I HN 0.338 nan 8.210 nan 0.000 0.651 104 L N -0.477 120.749 121.223 0.006 0.000 2.749 104 L HA 0.515 4.855 4.340 -0.000 0.000 0.245 104 L C 0.806 177.679 176.870 0.004 0.000 1.156 104 L CA 1.907 56.750 54.840 0.005 0.000 0.890 104 L CB -2.176 39.885 42.059 0.004 0.000 1.036 104 L HN 1.099 nan 8.230 nan 0.000 0.441 105 D N -1.103 119.300 120.400 0.005 0.000 2.613 105 D HA 0.582 5.222 4.640 -0.000 0.000 0.312 105 D C 0.358 176.660 176.300 0.004 0.000 1.202 105 D CA 0.489 54.491 54.000 0.004 0.000 0.825 105 D CB 0.512 41.314 40.800 0.004 0.000 1.113 105 D HN 1.003 nan 8.370 nan 0.000 0.502 106 G N -2.083 106.719 108.800 0.003 0.000 2.650 106 G HA2 0.574 4.534 3.960 -0.000 0.000 0.310 106 G HA3 0.574 4.534 3.960 -0.000 0.000 0.310 106 G C -0.169 174.732 174.900 0.002 0.000 1.270 106 G CA 0.476 45.578 45.100 0.003 0.000 0.810 106 G HN 1.172 nan 8.290 nan 0.000 0.493 107 W N -2.299 119.002 121.300 0.001 0.000 1.780 107 W HA 0.616 5.276 4.660 -0.000 0.000 0.256 107 W C 0.931 177.449 176.519 -0.002 0.000 0.844 107 W CA 1.302 58.647 57.345 -0.001 0.000 1.227 107 W CB -0.493 28.966 29.460 -0.001 0.000 1.006 107 W HN 1.523 nan 8.180 nan 0.000 0.493 108 M N -0.567 119.032 119.600 -0.003 0.000 2.227 108 M HA 0.418 4.898 4.480 -0.000 0.000 0.422 108 M C 0.687 176.983 176.300 -0.007 0.000 0.947 108 M CA 1.834 57.131 55.300 -0.006 0.000 1.034 108 M CB -0.750 31.846 32.600 -0.006 0.000 2.060 108 M HN 0.534 nan 8.290 nan 0.000 0.689 109 D N -0.332 120.067 120.400 -0.002 0.000 2.589 109 D HA 0.617 5.257 4.640 -0.000 0.000 0.262 109 D C 1.411 177.711 176.300 -0.000 0.000 1.410 109 D CA 1.301 55.301 54.000 0.000 0.000 1.044 109 D CB -1.111 39.693 40.800 0.007 0.000 1.016 109 D HN 1.723 nan 8.370 nan 0.000 0.349 120 M N 1.404 121.009 119.600 0.007 0.000 3.402 120 M HA 0.775 5.255 4.480 -0.000 0.000 0.372 120 M C 0.708 177.013 176.300 0.008 0.000 1.610 120 M CA 0.176 55.481 55.300 0.008 0.000 0.650 120 M CB 0.372 32.974 32.600 0.004 0.000 1.421 120 M HN 2.622 nan 8.290 nan 0.000 0.493 121 G N 1.717 110.523 108.800 0.010 0.000 2.198 121 G HA2 0.467 4.427 3.960 -0.000 0.000 0.280 121 G HA3 0.467 4.427 3.960 -0.000 0.000 0.280 121 G C 0.415 175.320 174.900 0.008 0.000 0.954 121 G CA 0.595 45.700 45.100 0.009 0.000 1.281 121 G HN 1.996 nan 8.290 nan 0.000 0.373 122 A N 2.899 125.722 122.820 0.006 0.000 2.260 122 A HA 0.770 5.090 4.320 -0.000 0.000 0.312 122 A C 0.831 178.418 177.584 0.005 0.000 1.321 122 A CA -0.020 52.020 52.037 0.005 0.000 0.928 122 A CB 0.272 19.275 19.000 0.004 0.000 1.158 122 A HN 2.000 nan 8.150 nan 0.000 0.542 123 V N 2.999 122.915 119.914 0.005 0.000 3.393 123 V HA 0.290 4.410 4.120 -0.000 0.000 0.296 123 V C 1.284 177.380 176.094 0.003 0.000 1.204 123 V CA 1.330 63.632 62.300 0.004 0.000 1.323 123 V CB -0.223 31.603 31.823 0.004 0.000 1.017 123 V HN 1.154 nan 8.190 nan 0.000 0.511 124 G N 0.594 109.396 108.800 0.003 0.000 3.311 124 G HA2 0.659 4.619 3.960 -0.000 0.000 0.169 124 G HA3 0.659 4.619 3.960 -0.000 0.000 0.169 124 G C 0.884 175.786 174.900 0.002 0.000 1.852 124 G CA 1.574 46.675 45.100 0.002 0.000 1.010 124 G HN 2.872 nan 8.290 nan 0.000 0.530 125 S N -2.580 113.121 115.700 0.002 0.000 3.514 125 S HA 0.310 4.780 4.470 -0.000 0.000 0.634 125 S C 1.147 175.748 174.600 0.001 0.000 2.489 125 S CA 2.359 60.560 58.200 0.002 0.000 2.771 125 S CB -1.422 61.779 63.200 0.002 0.000 0.328 125 S HN 1.950 nan 8.310 nan 0.000 1.714 126 K N -1.231 119.170 120.400 0.001 0.000 2.533 126 K HA 0.834 5.154 4.320 -0.000 0.000 0.202 126 K C 0.711 177.312 176.600 0.001 0.000 1.096 126 K CA 1.284 57.572 56.287 0.001 0.000 1.056 126 K CB -0.450 32.051 32.500 0.001 0.000 0.890 126 K HN 2.352 nan 8.250 nan 0.000 0.552 127 L N 1.261 122.485 121.223 0.002 0.000 2.407 127 L HA 0.737 5.077 4.340 -0.000 0.000 0.282 127 L C 1.013 177.884 176.870 0.002 0.000 1.110 127 L CA -0.269 54.572 54.840 0.002 0.000 0.863 127 L CB -0.124 41.937 42.059 0.002 0.000 1.207 127 L HN 0.531 nan 8.230 nan 0.000 0.454 128 G N 2.538 111.339 108.800 0.002 0.000 2.789 128 G HA2 0.437 4.397 3.960 -0.000 0.000 0.281 128 G HA3 0.437 4.397 3.960 -0.000 0.000 0.281 128 G C 0.911 175.813 174.900 0.002 0.000 0.708 128 G CA 0.368 45.469 45.100 0.002 0.000 2.067 128 G HN 1.628 nan 8.290 nan 0.000 0.554 129 R N 0.751 121.252 120.500 0.002 0.000 3.955 129 R HA 0.406 4.746 4.340 -0.000 0.000 0.170 129 R C 0.701 177.002 176.300 0.002 0.000 1.821 129 R CA 0.653 56.754 56.100 0.003 0.000 1.329 129 R CB -1.203 29.099 30.300 0.003 0.000 1.345 129 R HN 1.261 nan 8.270 nan 0.000 0.763 130 I N 0.261 120.832 120.570 0.002 0.000 2.317 130 I HA 0.720 4.890 4.170 -0.000 0.000 0.286 130 I C 1.149 177.267 176.117 0.002 0.000 1.119 130 I CA 0.284 61.585 61.300 0.002 0.000 1.228 130 I CB 0.227 38.228 38.000 0.002 0.000 1.476 130 I HN 1.119 nan 8.210 nan 0.000 0.514 131 L N 2.648 123.873 121.223 0.002 0.000 2.325 131 L HA 0.689 5.029 4.340 -0.000 0.000 0.266 131 L C 1.152 178.024 176.870 0.003 0.000 1.134 131 L CA 0.452 55.294 54.840 0.003 0.000 1.406 131 L CB -0.773 41.288 42.059 0.003 0.000 2.633 131 L HN 1.271 nan 8.230 nan 0.000 0.537 132 G N -0.578 108.224 108.800 0.003 0.000 3.565 132 G HA2 0.705 4.665 3.960 -0.000 0.000 0.346 132 G HA3 0.705 4.665 3.960 -0.000 0.000 0.346 132 G C -0.888 174.014 174.900 0.004 0.000 1.363 132 G CA 0.323 45.425 45.100 0.004 0.000 1.134 132 G HN 1.411 nan 8.290 nan 0.000 0.471 133 P HA 0.135 nan 4.420 nan 0.000 0.535 133 P C 0.988 178.289 177.300 0.001 0.000 0.651 133 P CA 0.801 63.903 63.100 0.002 0.000 2.509 133 P CB -0.618 31.083 31.700 0.003 0.000 1.141 134 R N 0.806 121.307 120.500 0.001 0.000 2.541 134 R HA 0.624 4.964 4.340 -0.000 0.000 0.245 134 R C 0.963 177.264 176.300 0.001 0.000 1.154 134 R CA 1.541 57.641 56.100 0.001 0.000 1.179 134 R CB -0.668 29.632 30.300 0.001 0.000 1.189 134 R HN 1.248 nan 8.270 nan 0.000 0.526 135 G N -2.789 106.011 108.800 0.001 0.000 2.600 135 G HA2 0.747 4.707 3.960 -0.000 0.000 0.293 135 G HA3 0.747 4.707 3.960 -0.000 0.000 0.293 135 G C -1.042 173.858 174.900 0.001 0.000 1.408 135 G CA 0.135 45.235 45.100 0.001 0.000 0.782 135 G HN 1.036 nan 8.290 nan 0.000 0.482 140 P HA 0.889 nan 4.420 nan 0.000 0.535 140 P C -0.428 176.869 177.300 -0.005 0.000 0.734 140 P CA 2.143 65.241 63.100 -0.004 0.000 2.509 140 P CB -0.032 31.665 31.700 -0.005 0.000 1.141 141 K N -0.763 119.634 120.400 -0.004 0.000 2.570 141 K HA 0.889 5.209 4.320 -0.000 0.000 0.256 141 K C -0.941 175.658 176.600 -0.002 0.000 0.939 141 K CA 0.155 56.439 56.287 -0.004 0.000 0.833 141 K CB 1.225 33.722 32.500 -0.006 0.000 1.318 141 K HN 1.815 nan 8.250 nan 0.000 0.433 142 A N 0.524 123.343 122.820 -0.002 0.000 2.573 142 A HA 0.908 5.228 4.320 -0.000 0.000 0.299 142 A C -0.027 177.557 177.584 -0.001 0.000 1.060 142 A CA 0.106 52.143 52.037 -0.000 0.000 0.736 142 A CB 0.828 19.829 19.000 0.000 0.000 1.280 142 A HN 2.175 nan 8.150 nan 0.000 0.401 143 G N -0.811 107.989 108.800 0.000 0.000 2.815 143 G HA2 0.983 4.943 3.960 -0.000 0.000 0.305 143 G HA3 0.983 4.943 3.960 -0.000 0.000 0.305 143 G C 0.079 174.979 174.900 0.001 0.000 1.277 143 G CA 0.826 45.926 45.100 -0.000 0.000 0.795 143 G HN 1.552 nan 8.290 nan 0.000 0.528 144 T N -2.339 112.215 114.554 0.001 0.000 2.973 144 T HA 1.012 5.362 4.350 -0.000 0.000 0.308 144 T C 0.691 175.393 174.700 0.002 0.000 1.177 144 T CA 1.191 63.292 62.100 0.001 0.000 0.938 144 T CB 0.138 69.006 68.868 0.001 0.000 1.791 144 T HN 2.279 nan 8.240 nan 0.000 0.581 145 V N -2.346 117.570 119.914 0.002 0.000 3.322 145 V HA 0.612 4.732 4.120 -0.000 0.000 0.289 145 V C -0.027 176.068 176.094 0.003 0.000 1.908 145 V CA -0.578 61.724 62.300 0.003 0.000 0.962 145 V CB 0.724 32.550 31.823 0.005 0.000 1.131 145 V HN 1.477 nan 8.190 nan 0.000 0.480 146 G N -0.783 108.019 108.800 0.004 0.000 2.335 146 G HA2 0.799 4.759 3.960 -0.000 0.000 0.316 146 G HA3 0.799 4.759 3.960 -0.000 0.000 0.316 146 G C -0.532 174.370 174.900 0.003 0.000 1.129 146 G CA 0.397 45.499 45.100 0.003 0.000 0.899 146 G HN 2.185 nan 8.290 nan 0.000 0.448 147 F N 0.025 119.976 119.950 0.003 0.000 2.377 147 F HA 0.707 5.234 4.527 -0.000 0.000 0.360 147 F C 0.381 176.182 175.800 0.002 0.000 1.147 147 F CA -0.700 57.302 58.000 0.002 0.000 1.170 147 F CB -0.109 38.892 39.000 0.002 0.000 1.339 147 F HN 1.016 nan 8.300 nan 0.000 0.552 148 N N 0.720 119.422 118.700 0.003 0.000 2.533 148 N HA 0.612 5.352 4.740 -0.000 0.000 0.289 148 N C 0.535 176.046 175.510 0.002 0.000 1.103 148 N CA 0.065 53.116 53.050 0.002 0.000 0.877 148 N CB 0.900 39.388 38.487 0.002 0.000 1.419 148 N HN 1.657 nan 8.380 nan 0.000 0.517 149 I N 0.521 121.092 120.570 0.002 0.000 2.916 149 I HA 0.245 4.415 4.170 -0.000 0.000 0.267 149 I C 2.429 178.547 176.117 0.001 0.000 1.263 149 I CA 1.814 63.115 61.300 0.002 0.000 1.471 149 I CB -1.191 36.809 38.000 0.001 0.000 1.089 149 I HN 0.827 nan 8.210 nan 0.000 0.468 150 G N 0.214 109.015 108.800 0.001 0.000 2.514 150 G HA2 0.174 4.134 3.960 -0.000 0.000 0.217 150 G HA3 0.174 4.134 3.960 -0.000 0.000 0.217 150 G C 0.788 175.689 174.900 0.001 0.000 1.198 150 G CA 2.883 47.983 45.100 0.001 0.000 0.780 150 G HN 1.557 nan 8.290 nan 0.000 0.565 151 E N -3.318 116.883 120.200 0.001 0.000 0.819 151 E HA 0.507 4.857 4.350 -0.000 0.000 0.157 151 E C 0.176 176.778 176.600 0.003 0.000 2.389 151 E CA 0.286 56.687 56.400 0.001 0.000 1.401 151 E CB -0.608 29.092 29.700 0.000 0.000 0.853 151 E HN 1.522 nan 8.360 nan 0.000 0.839 152 I N -0.112 120.459 120.570 0.003 0.000 3.326 152 I HA 0.821 4.991 4.170 -0.000 0.000 0.336 152 I C 0.738 176.857 176.117 0.005 0.000 1.543 152 I CA 0.771 62.073 61.300 0.005 0.000 1.013 152 I CB -0.258 37.746 38.000 0.006 0.000 1.468 152 I HN 2.179 nan 8.210 nan 0.000 0.515 153 I N -0.193 120.379 120.570 0.003 0.000 2.606 153 I HA 0.847 5.017 4.170 -0.000 0.000 0.275 153 I C -0.278 175.841 176.117 0.003 0.000 1.220 153 I CA -0.202 61.100 61.300 0.003 0.000 1.098 153 I CB 0.182 38.183 38.000 0.001 0.000 1.321 153 I HN 1.117 nan 8.210 nan 0.000 0.468 154 R N 2.347 122.850 120.500 0.004 0.000 2.540 154 R HA 0.893 5.233 4.340 -0.000 0.000 0.287 154 R C 0.863 177.165 176.300 0.003 0.000 0.980 154 R CA 0.414 56.515 56.100 0.003 0.000 0.966 154 R CB 0.429 30.730 30.300 0.003 0.000 1.106 154 R HN 2.155 nan 8.270 nan 0.000 0.480 155 E N 0.166 120.368 120.200 0.003 0.000 2.510 155 E HA 0.296 4.646 4.350 -0.000 0.000 0.202 155 E C 0.876 177.478 176.600 0.004 0.000 1.072 155 E CA 1.638 58.039 56.400 0.003 0.000 0.883 155 E CB -0.756 28.945 29.700 0.002 0.000 0.818 155 E HN 1.972 nan 8.360 nan 0.000 0.548 156 I N -1.218 119.354 120.570 0.004 0.000 2.743 156 I HA 0.764 4.934 4.170 -0.000 0.000 0.268 156 I C 0.019 176.139 176.117 0.004 0.000 1.441 156 I CA -0.113 61.189 61.300 0.004 0.000 0.912 156 I CB 0.538 38.540 38.000 0.003 0.000 1.410 156 I HN 0.400 nan 8.210 nan 0.000 0.540 157 K N 2.278 122.681 120.400 0.006 0.000 2.562 157 K HA 0.960 5.280 4.320 -0.000 0.000 0.206 157 K C 0.204 176.808 176.600 0.008 0.000 1.033 157 K CA 0.263 56.554 56.287 0.006 0.000 1.029 157 K CB 0.896 33.400 32.500 0.006 0.000 1.393 157 K HN 2.331 nan 8.250 nan 0.000 0.539 158 A N -0.122 122.702 122.820 0.007 0.000 2.599 158 A HA 0.755 5.075 4.320 -0.000 0.000 0.257 158 A C 1.668 179.257 177.584 0.008 0.000 1.641 158 A CA 0.407 52.449 52.037 0.008 0.000 0.842 158 A CB -0.609 18.395 19.000 0.006 0.000 1.599 158 A HN 2.196 nan 8.150 nan 0.000 0.585 159 G N -3.544 105.260 108.800 0.008 0.000 2.321 159 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.287 159 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.287 159 G C 0.549 175.454 174.900 0.009 0.000 1.018 159 G CA 1.636 46.740 45.100 0.007 0.000 0.855 159 G HN 1.781 nan 8.290 nan 0.000 0.507 160 R N -1.726 118.782 120.500 0.012 0.000 2.476 160 R HA 0.816 5.156 4.340 -0.000 0.000 0.276 160 R C 1.120 177.430 176.300 0.017 0.000 0.941 160 R CA 1.585 57.694 56.100 0.014 0.000 1.088 160 R CB -0.237 30.072 30.300 0.016 0.000 1.216 160 R HN 2.207 nan 8.270 nan 0.000 0.533 161 I N -1.329 119.252 120.570 0.018 0.000 2.668 161 I HA 0.709 4.879 4.170 -0.000 0.000 0.266 161 I C -0.012 176.119 176.117 0.023 0.000 1.722 161 I CA 0.362 61.674 61.300 0.021 0.000 0.828 161 I CB 0.063 38.079 38.000 0.026 0.000 1.639 161 I HN 0.444 nan 8.210 nan 0.000 0.502 162 E N 0.604 120.815 120.200 0.018 0.000 2.941 162 E HA 0.928 5.278 4.350 -0.000 0.000 0.180 162 E C 0.651 177.260 176.600 0.016 0.000 1.130 162 E CA 1.300 57.713 56.400 0.022 0.000 1.243 162 E CB 0.472 30.182 29.700 0.016 0.000 1.582 162 E HN 2.397 nan 8.360 nan 0.000 0.499 163 F N -0.691 119.262 119.950 0.005 0.000 2.652 163 F HA 0.721 5.248 4.527 -0.000 0.000 0.320 163 F C 0.392 176.185 175.800 -0.012 0.000 1.115 163 F CA -0.332 57.664 58.000 -0.006 0.000 1.053 163 F CB 0.238 39.235 39.000 -0.005 0.000 1.297 163 F HN 0.807 nan 8.300 nan 0.000 0.471 164 R N 0.903 121.392 120.500 -0.019 0.000 2.896 164 R HA 0.798 5.138 4.340 -0.000 0.000 0.283 164 R C 0.198 176.485 176.300 -0.023 0.000 1.201 164 R CA 0.752 56.840 56.100 -0.019 0.000 1.178 164 R CB -0.622 29.664 30.300 -0.023 0.000 1.152 164 R HN 2.748 nan 8.270 nan 0.000 0.590 165 N N -2.160 116.527 118.700 -0.021 0.000 3.379 165 N HA 0.720 5.460 4.740 -0.000 0.000 0.350 165 N C -0.333 175.163 175.510 -0.024 0.000 1.553 165 N CA 0.412 53.449 53.050 -0.022 0.000 0.712 165 N CB 0.961 39.438 38.487 -0.015 0.000 1.880 165 N HN 1.566 nan 8.380 nan 0.000 0.648 166 D N -2.367 118.021 120.400 -0.020 0.000 2.747 166 D HA 0.728 5.368 4.640 -0.000 0.000 0.218 166 D C -0.627 175.666 176.300 -0.012 0.000 1.230 166 D CA 0.317 54.307 54.000 -0.017 0.000 0.774 166 D CB 0.140 40.926 40.800 -0.024 0.000 1.667 166 D HN 1.102 nan 8.370 nan 0.000 0.499 167 K N -0.300 120.096 120.400 -0.008 0.000 2.208 167 K HA 1.044 5.364 4.320 -0.000 0.000 0.247 167 K C 0.838 177.437 176.600 -0.002 0.000 0.953 167 K CA 0.230 56.514 56.287 -0.005 0.000 0.837 167 K CB 0.951 33.449 32.500 -0.004 0.000 1.131 167 K HN 1.668 nan 8.250 nan 0.000 0.431 168 T N -0.788 113.766 114.554 -0.000 0.000 2.753 168 T HA 0.600 4.950 4.350 -0.000 0.000 0.309 168 T C 0.865 175.566 174.700 0.002 0.000 1.043 168 T CA -0.023 62.078 62.100 0.002 0.000 0.964 168 T CB 0.386 69.256 68.868 0.003 0.000 1.206 168 T HN 1.590 nan 8.240 nan 0.000 0.528 169 G N -0.677 108.124 108.800 0.002 0.000 3.332 169 G HA2 0.704 4.664 3.960 -0.000 0.000 0.300 169 G HA3 0.704 4.664 3.960 -0.000 0.000 0.300 169 G C 0.099 175.000 174.900 0.002 0.000 2.973 169 G CA 0.978 46.079 45.100 0.002 0.000 0.684 169 G HN 2.129 nan 8.290 nan 0.000 0.317 170 A N 0.517 123.338 122.820 0.002 0.000 5.409 170 A HA 0.251 4.571 4.320 -0.000 0.000 0.265 170 A C 2.724 180.309 177.584 0.003 0.000 2.209 170 A CA 2.585 54.623 52.037 0.002 0.000 0.714 170 A CB -1.546 17.455 19.000 0.001 0.000 1.077 170 A HN 2.361 nan 8.150 nan 0.000 0.341 171 I N -2.095 118.476 120.570 0.002 0.000 2.237 171 I HA 0.175 4.345 4.170 -0.000 0.000 0.245 171 I C 2.392 178.512 176.117 0.004 0.000 1.013 171 I CA 5.497 66.799 61.300 0.003 0.000 1.298 171 I CB -2.218 35.783 38.000 0.003 0.000 0.995 171 I HN 2.950 nan 8.210 nan 0.000 0.422 172 H N -4.982 114.092 119.070 0.006 0.000 3.841 172 H HA 0.823 5.379 4.556 -0.000 0.000 0.291 172 H C 1.203 176.536 175.328 0.009 0.000 1.520 172 H CA 1.662 57.715 56.048 0.008 0.000 1.291 172 H CB -0.572 29.196 29.762 0.010 0.000 1.625 172 H HN 2.060 nan 8.280 nan 0.000 0.879 173 A N -1.166 121.662 122.820 0.014 0.000 2.687 173 A HA 0.803 5.123 4.320 -0.000 0.000 0.123 173 A C -0.393 177.208 177.584 0.029 0.000 1.438 173 A CA 2.740 54.786 52.037 0.016 0.000 2.199 173 A CB -0.890 18.115 19.000 0.009 0.000 2.204 173 A HN 2.627 nan 8.150 nan 0.000 0.985 174 P HA 0.539 nan 4.420 nan 0.000 0.299 174 P C 0.528 177.857 177.300 0.049 0.000 1.968 174 P CA 2.407 65.542 63.100 0.058 0.000 1.762 174 P CB -1.990 29.773 31.700 0.105 0.000 0.240 175 V N -1.733 118.178 119.914 -0.005 0.000 3.417 175 V HA 0.529 4.649 4.120 -0.000 0.000 0.490 175 V C 1.238 177.253 176.094 -0.133 0.000 0.682 175 V CA 1.467 63.678 62.300 -0.149 0.000 2.037 175 V CB -1.812 30.042 31.823 0.053 0.000 2.479 175 V HN 2.961 nan 8.190 nan 0.000 0.504 176 G N 2.081 110.768 108.800 -0.187 0.000 2.565 176 G HA2 1.081 5.041 3.960 -0.000 0.000 0.142 176 G HA3 1.081 5.041 3.960 -0.000 0.000 0.142 176 G C -0.290 174.533 174.900 -0.128 0.000 1.181 176 G CA 1.040 46.069 45.100 -0.119 0.000 1.066 176 G HN 2.886 nan 8.290 nan 0.000 0.530 177 K N -0.840 119.499 120.400 -0.101 0.000 2.613 177 K HA 0.898 5.218 4.320 -0.000 0.000 0.248 177 K C 0.439 176.991 176.600 -0.079 0.000 0.959 177 K CA 0.663 56.893 56.287 -0.094 0.000 0.855 177 K CB 1.188 33.644 32.500 -0.073 0.000 1.143 177 K HN 1.728 nan 8.250 nan 0.000 0.437 178 A N 0.906 123.674 122.820 -0.087 0.000 1.843 178 A HA 0.739 5.059 4.320 -0.000 0.000 0.213 178 A C 1.371 178.934 177.584 -0.034 0.000 1.239 178 A CA 2.178 54.181 52.037 -0.056 0.000 0.606 178 A CB -0.339 18.626 19.000 -0.059 0.000 0.903 178 A HN 2.126 nan 8.150 nan 0.000 0.455 179 S N -4.510 111.154 115.700 -0.060 0.000 2.660 179 S HA 0.616 5.086 4.470 -0.000 0.000 0.264 179 S C -0.474 174.046 174.600 -0.134 0.000 1.131 179 S CA -0.114 58.046 58.200 -0.066 0.000 0.846 179 S CB -0.586 62.608 63.200 -0.011 0.000 1.151 179 S HN 1.922 nan 8.310 nan 0.000 0.486 180 F N -1.320 118.534 119.950 -0.160 0.000 2.849 180 F HA 0.985 5.512 4.527 -0.000 0.000 0.341 180 F C -2.480 173.322 175.800 0.004 0.000 1.185 180 F CA -1.452 56.410 58.000 -0.230 0.000 1.007 180 F CB 0.207 38.740 39.000 -0.779 0.000 1.454 180 F HN 0.969 nan 8.300 nan 0.000 0.518 181 P HA 0.484 nan 4.420 nan 0.000 0.258 181 P C -2.196 175.244 177.300 0.233 0.000 1.214 181 P CA 0.713 63.987 63.100 0.291 0.000 0.872 181 P CB -0.554 31.362 31.700 0.359 0.000 0.890 182 P HA 0.607 nan 4.420 nan 0.000 0.328 182 P C 0.074 177.349 177.300 -0.043 0.000 1.148 182 P CA 1.860 64.935 63.100 -0.041 0.000 1.138 182 P CB 0.977 32.535 31.700 -0.237 0.000 1.381 183 E N -3.238 116.946 120.200 -0.026 0.000 2.421 183 E HA 0.569 4.919 4.350 -0.000 0.000 0.278 183 E C 1.005 177.613 176.600 0.013 0.000 1.141 183 E CA 0.595 56.995 56.400 -0.000 0.000 0.880 183 E CB -0.226 29.481 29.700 0.012 0.000 1.381 183 E HN 0.295 nan 8.360 nan 0.000 0.436 184 K N -0.513 119.900 120.400 0.022 0.000 1.965 184 K HA 0.343 4.663 4.320 -0.000 0.000 0.218 184 K C 2.531 179.152 176.600 0.035 0.000 1.048 184 K CA 4.125 60.428 56.287 0.026 0.000 0.960 184 K CB -1.389 31.128 32.500 0.029 0.000 0.732 184 K HN 1.963 nan 8.250 nan 0.000 0.444 185 L N -0.850 120.405 121.223 0.052 0.000 2.590 185 L HA 0.762 5.102 4.340 -0.000 0.000 0.227 185 L C 2.298 179.221 176.870 0.088 0.000 1.099 185 L CA 1.132 56.015 54.840 0.071 0.000 0.872 185 L CB -0.920 41.195 42.059 0.093 0.000 1.088 185 L HN 0.758 nan 8.230 nan 0.000 0.479 186 A N -0.390 122.483 122.820 0.090 0.000 2.797 186 A HA 0.461 4.781 4.320 -0.000 0.000 0.287 186 A C 1.162 178.836 177.584 0.150 0.000 1.369 186 A CA 0.752 52.880 52.037 0.153 0.000 0.968 186 A CB -1.314 17.773 19.000 0.144 0.000 1.069 186 A HN 0.840 nan 8.150 nan 0.000 0.571 187 D N -1.240 119.205 120.400 0.076 0.000 2.431 187 D HA 0.354 4.994 4.640 -0.000 0.000 0.213 187 D C 0.447 176.803 176.300 0.093 0.000 1.130 187 D CA 0.427 54.418 54.000 -0.016 0.000 0.834 187 D CB -0.746 40.041 40.800 -0.021 0.000 0.985 187 D HN 0.708 nan 8.370 nan 0.000 0.504 188 N N -0.194 118.606 118.700 0.166 0.000 2.482 188 N HA 0.557 5.297 4.740 -0.000 0.000 0.242 188 N C 0.756 176.368 175.510 0.170 0.000 1.100 188 N CA 0.425 53.554 53.050 0.133 0.000 0.946 188 N CB 0.386 38.929 38.487 0.093 0.000 1.227 188 N HN 1.002 nan 8.380 nan 0.000 0.508 189 I N -0.897 119.767 120.570 0.157 0.000 4.592 189 I HA 0.537 4.707 4.170 -0.000 0.000 0.329 189 I C 1.979 178.124 176.117 0.045 0.000 1.309 189 I CA 0.831 62.197 61.300 0.110 0.000 1.243 189 I CB -0.867 37.258 38.000 0.208 0.000 1.241 189 I HN 0.810 nan 8.210 nan 0.000 0.434 190 R N 0.857 121.378 120.500 0.035 0.000 3.192 190 R HA 0.770 5.110 4.340 -0.000 0.000 0.264 190 R C 1.122 177.425 176.300 0.006 0.000 1.464 190 R CA 0.832 56.936 56.100 0.008 0.000 1.309 190 R CB -1.275 29.021 30.300 -0.008 0.000 1.283 190 R HN 1.492 nan 8.270 nan 0.000 0.584 191 A N -1.684 121.143 122.820 0.011 0.000 2.226 191 A HA 0.488 4.808 4.320 -0.000 0.000 0.207 191 A C 1.390 178.977 177.584 0.004 0.000 1.293 191 A CA 0.913 52.956 52.037 0.010 0.000 0.968 191 A CB 0.417 19.428 19.000 0.018 0.000 1.044 191 A HN 1.115 nan 8.150 nan 0.000 0.493 192 F N -0.377 119.573 119.950 -0.001 0.000 2.923 192 F HA 0.610 5.137 4.527 -0.000 0.000 0.314 192 F C 0.929 176.724 175.800 -0.008 0.000 1.196 192 F CA 0.418 58.414 58.000 -0.006 0.000 1.320 192 F CB -0.341 38.651 39.000 -0.012 0.000 0.953 192 F HN 0.688 nan 8.300 nan 0.000 0.505 193 I N -2.221 118.345 120.570 -0.007 0.000 5.390 193 I HA 0.447 4.617 4.170 -0.000 0.000 0.377 193 I C 1.186 177.296 176.117 -0.012 0.000 1.000 193 I CA 0.908 62.203 61.300 -0.009 0.000 1.665 193 I CB -0.964 37.031 38.000 -0.009 0.000 2.407 193 I HN 0.629 nan 8.210 nan 0.000 0.791 194 R N 0.588 121.081 120.500 -0.012 0.000 2.468 194 R HA 0.861 5.201 4.340 -0.000 0.000 0.280 194 R C 0.824 177.118 176.300 -0.010 0.000 0.963 194 R CA 1.211 57.300 56.100 -0.018 0.000 1.083 194 R CB -0.077 30.207 30.300 -0.026 0.000 1.200 194 R HN 2.455 nan 8.270 nan 0.000 0.541 195 A N -2.240 120.576 122.820 -0.005 0.000 2.604 195 A HA 0.499 4.819 4.320 -0.000 0.000 0.206 195 A C 0.394 177.979 177.584 0.000 0.000 1.959 195 A CA 0.582 52.619 52.037 -0.001 0.000 1.535 195 A CB -0.512 18.490 19.000 0.002 0.000 0.924 195 A HN 1.416 nan 8.150 nan 0.000 0.640 196 L N -2.192 119.030 121.223 -0.002 0.000 3.902 196 L HA 0.867 5.207 4.340 -0.000 0.000 0.375 196 L C 0.489 177.357 176.870 -0.004 0.000 1.252 196 L CA 1.367 56.206 54.840 -0.002 0.000 1.221 196 L CB -0.905 41.153 42.059 -0.002 0.000 1.484 196 L HN 0.983 nan 8.230 nan 0.000 0.620 197 E N 0.182 120.380 120.200 -0.005 0.000 3.105 197 E HA 0.800 5.150 4.350 -0.000 0.000 0.219 197 E C 0.247 176.845 176.600 -0.004 0.000 1.064 197 E CA 0.366 56.763 56.400 -0.005 0.000 1.342 197 E CB 0.539 30.235 29.700 -0.008 0.000 1.295 197 E HN 1.937 nan 8.360 nan 0.000 0.438 198 A N -0.124 122.694 122.820 -0.003 0.000 2.305 198 A HA 0.851 5.171 4.320 -0.000 0.000 0.322 198 A C 0.155 177.738 177.584 -0.002 0.000 1.187 198 A CA 0.196 52.232 52.037 -0.002 0.000 0.825 198 A CB 0.328 19.327 19.000 -0.001 0.000 1.164 198 A HN 1.685 nan 8.150 nan 0.000 0.498 199 H N -0.063 119.006 119.070 -0.001 0.000 3.810 199 H HA 0.674 5.230 4.556 -0.000 0.000 0.514 199 H C -0.239 175.088 175.328 -0.001 0.000 1.749 199 H CA 0.442 56.489 56.048 -0.001 0.000 1.609 199 H CB -0.631 29.130 29.762 -0.002 0.000 2.648 199 H HN 1.903 nan 8.280 nan 0.000 0.679 200 K N -1.018 119.381 120.400 -0.001 0.000 2.425 200 K HA 0.622 4.942 4.320 -0.000 0.000 0.135 200 K C -1.391 175.209 176.600 -0.000 0.000 1.602 200 K CA 0.817 57.104 56.287 -0.000 0.000 1.046 200 K CB -1.385 31.114 32.500 -0.001 0.000 1.562 200 K HN 1.707 nan 8.250 nan 0.000 0.415 201 P HA 0.659 nan 4.420 nan 0.000 0.271 201 P C 0.622 177.922 177.300 0.000 0.000 1.216 201 P CA 1.185 64.285 63.100 0.001 0.000 0.771 201 P CB 0.870 32.571 31.700 0.001 0.000 0.864 202 E N 0.221 120.421 120.200 0.001 0.000 2.367 202 E HA 0.474 4.824 4.350 -0.000 0.000 0.204 202 E C 1.054 177.654 176.600 0.001 0.000 0.840 202 E CA 0.877 57.277 56.400 0.001 0.000 1.051 202 E CB 0.559 30.260 29.700 0.000 0.000 1.051 202 E HN 1.436 nan 8.360 nan 0.000 0.509 203 G N -0.533 108.268 108.800 0.001 0.000 3.405 203 G HA2 0.527 4.487 3.960 -0.000 0.000 0.237 203 G HA3 0.527 4.487 3.960 -0.000 0.000 0.237 203 G C 0.424 175.325 174.900 0.001 0.000 3.921 203 G CA 0.462 45.563 45.100 0.001 0.000 0.434 203 G HN 0.877 nan 8.290 nan 0.000 0.286 204 A N 0.488 123.309 122.820 0.001 0.000 2.172 204 A HA 0.869 5.189 4.320 -0.000 0.000 0.215 204 A C 1.842 179.427 177.584 0.001 0.000 1.610 204 A CA 2.627 54.665 52.037 0.001 0.000 0.606 204 A CB -0.341 18.660 19.000 0.002 0.000 1.182 204 A HN 1.809 nan 8.150 nan 0.000 0.499 205 K N -3.089 117.312 120.400 0.002 0.000 3.156 205 K HA 0.439 4.759 4.320 -0.000 0.000 0.253 205 K C 0.690 177.291 176.600 0.002 0.000 2.437 205 K CA 0.983 57.271 56.287 0.002 0.000 1.524 205 K CB -0.386 32.115 32.500 0.002 0.000 2.703 205 K HN 1.956 nan 8.250 nan 0.000 0.495 206 G N 1.674 110.475 108.800 0.002 0.000 4.379 206 G HA2 0.570 4.530 3.960 -0.000 0.000 0.243 206 G HA3 0.570 4.530 3.960 -0.000 0.000 0.243 206 G C 0.271 175.173 174.900 0.003 0.000 1.009 206 G CA 0.942 46.043 45.100 0.003 0.000 0.646 206 G HN 1.114 nan 8.290 nan 0.000 0.475 207 T N -1.144 113.412 114.554 0.003 0.000 2.905 207 T HA 0.620 4.970 4.350 -0.000 0.000 0.299 207 T C 0.377 175.079 174.700 0.005 0.000 1.024 207 T CA 1.704 63.806 62.100 0.004 0.000 1.151 207 T CB -0.078 68.792 68.868 0.003 0.000 0.987 207 T HN 1.747 nan 8.240 nan 0.000 0.535 208 F N -0.105 119.848 119.950 0.006 0.000 4.179 208 F HA 0.855 5.382 4.527 -0.000 0.000 0.331 208 F C 0.732 176.537 175.800 0.008 0.000 1.020 208 F CA -0.291 57.713 58.000 0.007 0.000 0.825 208 F CB -0.170 38.834 39.000 0.006 0.000 1.815 208 F HN 2.339 nan 8.300 nan 0.000 0.499 209 L N -1.335 119.893 121.223 0.009 0.000 2.883 209 L HA 0.454 4.794 4.340 -0.000 0.000 0.559 209 L C -0.237 176.642 176.870 0.015 0.000 1.001 209 L CA 1.008 55.854 54.840 0.010 0.000 1.291 209 L CB -2.512 39.552 42.059 0.009 0.000 1.557 209 L HN 2.925 nan 8.230 nan 0.000 0.761 210 R N 2.642 123.152 120.500 0.016 0.000 2.564 210 R HA 0.934 5.274 4.340 -0.000 0.000 0.282 210 R C 0.783 177.102 176.300 0.032 0.000 1.573 210 R CA 0.878 56.992 56.100 0.024 0.000 1.588 210 R CB 0.543 30.853 30.300 0.017 0.000 1.154 210 R HN 2.867 nan 8.270 nan 0.000 0.606 211 S N 1.470 117.194 115.700 0.040 0.000 3.024 211 S HA 0.578 5.048 4.470 -0.000 0.000 0.316 211 S C 1.005 175.659 174.600 0.091 0.000 1.197 211 S CA 0.393 58.616 58.200 0.038 0.000 1.097 211 S CB -0.763 62.444 63.200 0.011 0.000 1.471 211 S HN 1.440 nan 8.310 nan 0.000 0.543 212 V N 1.555 121.516 119.914 0.079 0.000 3.815 212 V HA 0.747 4.867 4.120 -0.000 0.000 0.269 212 V C 1.088 177.253 176.094 0.118 0.000 0.928 212 V CA 0.035 62.405 62.300 0.117 0.000 0.912 212 V CB -0.878 30.977 31.823 0.053 0.000 1.227 212 V HN 2.383 nan 8.190 nan 0.000 0.404 213 Y N -2.783 117.583 120.300 0.109 0.000 2.523 213 Y HA 0.449 4.999 4.550 -0.000 0.000 0.023 213 Y C 0.140 176.121 175.900 0.135 0.000 1.717 213 Y CA -0.179 57.971 58.100 0.083 0.000 1.407 213 Y CB -1.612 36.863 38.460 0.025 0.000 2.054 213 Y HN 2.667 nan 8.280 nan 0.000 0.257 214 V N 1.281 121.257 119.914 0.103 0.000 4.595 214 V HA 0.871 4.991 4.120 -0.000 0.000 0.378 214 V C 0.270 176.392 176.094 0.047 0.000 1.195 214 V CA 1.759 64.117 62.300 0.097 0.000 1.916 214 V CB 0.354 32.352 31.823 0.293 0.000 0.546 214 V HN 3.133 nan 8.190 nan 0.000 0.480 215 T N -0.957 113.607 114.554 0.018 0.000 3.640 215 T HA 0.584 4.934 4.350 -0.000 0.000 0.174 215 T C 1.480 176.182 174.700 0.003 0.000 0.678 215 T CA 1.793 63.899 62.100 0.010 0.000 0.919 215 T CB -0.332 68.542 68.868 0.010 0.000 0.858 215 T HN 1.693 nan 8.240 nan 0.000 0.292 216 T N -0.221 114.335 114.554 0.004 0.000 3.051 216 T HA 0.652 5.002 4.350 -0.000 0.000 0.255 216 T C 1.291 175.988 174.700 -0.004 0.000 1.085 216 T CA 2.555 64.656 62.100 0.001 0.000 1.109 216 T CB -0.394 68.476 68.868 0.004 0.000 0.921 216 T HN 1.434 nan 8.240 nan 0.000 0.488 217 T N -1.654 112.896 114.554 -0.006 0.000 2.637 217 T HA 0.722 5.072 4.350 -0.000 0.000 0.303 217 T C -0.588 174.102 174.700 -0.016 0.000 1.288 217 T CA 0.215 62.308 62.100 -0.012 0.000 1.040 217 T CB 0.132 68.994 68.868 -0.010 0.000 1.644 217 T HN 0.897 nan 8.240 nan 0.000 0.480 218 M N 1.675 121.263 119.600 -0.020 0.000 2.126 218 M HA 0.749 5.229 4.480 -0.000 0.000 0.217 218 M C 0.172 176.462 176.300 -0.016 0.000 0.873 218 M CA -0.147 55.137 55.300 -0.026 0.000 0.707 218 M CB 0.072 32.646 32.600 -0.043 0.000 1.515 218 M HN 1.638 nan 8.290 nan 0.000 0.369 219 G N 0.992 109.787 108.800 -0.008 0.000 2.552 219 G HA2 1.044 5.004 3.960 -0.000 0.000 0.324 219 G HA3 1.044 5.004 3.960 -0.000 0.000 0.324 219 G C -2.786 172.112 174.900 -0.002 0.000 1.217 219 G CA -0.745 44.349 45.100 -0.009 0.000 0.989 219 G HN 1.354 nan 8.290 nan 0.000 0.490 220 P HA 0.663 nan 4.420 nan 0.000 0.431 220 P C -0.717 176.576 177.300 -0.011 0.000 1.369 220 P CA 0.738 63.835 63.100 -0.005 0.000 1.450 220 P CB 0.788 32.493 31.700 0.008 0.000 3.502 221 S N -0.985 114.706 115.700 -0.015 0.000 3.041 221 S HA 0.752 5.222 4.470 -0.000 0.000 0.244 221 S C 0.160 174.755 174.600 -0.008 0.000 0.837 221 S CA 1.044 59.236 58.200 -0.014 0.000 1.206 221 S CB -0.415 62.769 63.200 -0.027 0.000 1.218 221 S HN 1.997 nan 8.310 nan 0.000 0.591 222 V N -1.648 118.264 119.914 -0.003 0.000 3.234 222 V HA 1.005 5.125 4.120 -0.000 0.000 0.280 222 V C -0.564 175.535 176.094 0.008 0.000 1.580 222 V CA -0.046 62.257 62.300 0.005 0.000 1.032 222 V CB 0.901 32.728 31.823 0.007 0.000 1.203 222 V HN 1.441 nan 8.190 nan 0.000 0.459 223 R N 0.747 121.254 120.500 0.011 0.000 3.000 223 R HA 1.214 5.554 4.340 -0.000 0.000 0.280 223 R C -0.348 175.959 176.300 0.011 0.000 0.950 223 R CA 0.796 56.903 56.100 0.011 0.000 0.822 223 R CB -0.409 29.897 30.300 0.010 0.000 1.445 223 R HN 2.855 nan 8.270 nan 0.000 0.492 224 I N 0.000 120.575 120.570 0.009 0.000 2.984 224 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 224 I CA 0.000 nan 61.300 nan 0.000 1.566 224 I CB 0.000 nan 38.000 nan 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494