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 2pk0_1_A DATA FIRST_RESID -4 DATA SEQUENCE ARKKYMEISL LTDIGQRRSN NQDFINQFEN KAGVPLIILA DGMGGHRAGN DATA SEQUENCE IASEMTVTDL GSDWAETDFS ELSEIRDWML VSIETENRKI YELGQSDDYK DATA SEQUENCE GMGTTIEAVA IVGDNIIFAH VGDSRIGIVR QGEYHLLTSD HSLVNELVKA DATA SEQUENCE GQLTEEEAAS HPQKNIITQS IGQANPVEPD LGVHLLEEGD YLVVNSDGLT DATA SEQUENCE NMLSNADIAT VLTQEKTLDD KNQDLITLAN HRGGLDNITV ALVYVES 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -4 A C 0.000 177.583 177.584 -0.001 0.000 1.274 -4 A CA 0.000 52.039 52.037 0.003 0.000 0.836 -4 A CB 0.000 19.001 19.000 0.001 0.000 0.831 -3 R N 0.794 121.293 120.500 -0.002 0.000 2.629 -3 R HA 0.403 4.753 4.340 0.017 0.000 0.275 -3 R C 0.026 176.321 176.300 -0.010 0.000 1.719 -3 R CA 0.129 56.224 56.100 -0.008 0.000 1.472 -3 R CB 1.161 31.454 30.300 -0.010 0.000 1.237 -3 R HN 0.418 nan 8.270 nan 0.000 0.589 -2 K N 2.768 123.162 120.400 -0.009 0.000 2.436 -2 K HA 0.104 4.434 4.320 0.017 0.000 0.282 -2 K C -0.169 176.418 176.600 -0.021 0.000 1.044 -2 K CA 0.306 56.587 56.287 -0.011 0.000 1.028 -2 K CB 0.304 32.800 32.500 -0.007 0.000 0.919 -2 K HN 0.242 nan 8.250 nan 0.000 0.474 -1 K N 1.090 121.474 120.400 -0.027 0.000 2.397 -1 K HA 0.471 4.801 4.320 0.017 0.000 0.253 -1 K C -0.303 176.270 176.600 -0.045 0.000 0.932 -1 K CA -0.602 55.657 56.287 -0.047 0.000 0.795 -1 K CB 1.484 33.944 32.500 -0.066 0.000 1.159 -1 K HN 0.669 nan 8.250 nan 0.000 0.424 0 Y N 2.522 122.792 120.300 -0.050 0.000 2.442 0 Y HA 0.452 5.012 4.550 0.017 0.000 0.330 0 Y C 0.178 176.038 175.900 -0.067 0.000 1.129 0 Y CA -0.180 57.896 58.100 -0.041 0.000 1.365 0 Y CB 0.450 38.894 38.460 -0.027 0.000 1.233 0 Y HN 0.638 nan 8.280 nan 0.000 0.529 1 M N 3.249 122.824 119.600 -0.041 0.000 2.326 1 M HA 0.295 4.785 4.480 0.017 0.000 0.292 1 M C -0.947 175.355 176.300 0.004 0.000 1.081 1 M CA -0.516 54.756 55.300 -0.047 0.000 0.919 1 M CB 2.500 35.075 32.600 -0.043 0.000 1.634 1 M HN 0.909 nan 8.290 nan 0.000 0.451 2 E N 3.964 124.189 120.200 0.042 0.000 2.156 2 E HA 0.554 4.915 4.350 0.017 0.000 0.279 2 E C -1.525 175.121 176.600 0.076 0.000 0.965 2 E CA -0.446 56.001 56.400 0.077 0.000 0.789 2 E CB 1.291 31.072 29.700 0.135 0.000 1.098 2 E HN 0.604 nan 8.360 nan 0.000 0.397 3 I N 2.733 123.330 120.570 0.046 0.000 2.377 3 I HA 0.217 4.397 4.170 0.017 0.000 0.293 3 I C -0.095 176.036 176.117 0.024 0.000 0.987 3 I CA -0.550 60.770 61.300 0.034 0.000 1.185 3 I CB 1.944 39.948 38.000 0.008 0.000 1.341 3 I HN 0.304 nan 8.210 nan 0.000 0.455 4 S N 7.106 122.822 115.700 0.026 0.000 2.605 4 S HA 0.670 5.151 4.470 0.017 0.000 0.308 4 S C -0.868 173.723 174.600 -0.014 0.000 1.113 4 S CA -0.598 57.605 58.200 0.007 0.000 1.049 4 S CB 0.713 63.926 63.200 0.021 0.000 1.001 4 S HN 0.426 nan 8.310 nan 0.000 0.480 5 L N 4.575 125.775 121.223 -0.039 0.000 2.329 5 L HA 0.763 5.113 4.340 0.017 0.000 0.279 5 L C -1.007 175.824 176.870 -0.065 0.000 1.014 5 L CA -0.999 53.805 54.840 -0.061 0.000 0.814 5 L CB 1.702 43.704 42.059 -0.095 0.000 1.257 5 L HN 0.512 nan 8.230 nan 0.000 0.424 6 L N 2.045 123.229 121.223 -0.066 0.000 2.513 6 L HA 0.626 4.976 4.340 0.017 0.000 0.261 6 L C -0.700 176.127 176.870 -0.071 0.000 0.945 6 L CA 0.162 54.963 54.840 -0.066 0.000 0.848 6 L CB 2.460 44.490 42.059 -0.049 0.000 1.334 6 L HN 0.577 nan 8.230 nan 0.000 0.407 7 T N 2.851 117.358 114.554 -0.079 0.000 2.893 7 T HA 0.593 4.953 4.350 0.017 0.000 0.291 7 T C -1.850 172.819 174.700 -0.052 0.000 1.028 7 T CA -0.384 61.675 62.100 -0.069 0.000 0.995 7 T CB 1.073 69.886 68.868 -0.091 0.000 1.051 7 T HN 0.742 nan 8.240 nan 0.000 0.470 8 D N 3.174 123.551 120.400 -0.040 0.000 2.857 8 D HA 0.279 4.929 4.640 0.017 0.000 0.227 8 D C 0.872 177.158 176.300 -0.024 0.000 1.192 8 D CA -0.534 53.446 54.000 -0.034 0.000 0.857 8 D CB 2.290 43.066 40.800 -0.040 0.000 1.645 8 D HN 0.549 nan 8.370 nan 0.000 0.482 9 I N 1.805 122.364 120.570 -0.019 0.000 2.394 9 I HA 0.070 4.250 4.170 0.017 0.000 0.251 9 I C 0.919 177.028 176.117 -0.014 0.000 1.136 9 I CA 1.613 62.907 61.300 -0.010 0.000 1.425 9 I CB -0.057 37.940 38.000 -0.005 0.000 1.079 9 I HN 0.736 nan 8.210 nan 0.000 0.425 10 G N -0.068 108.717 108.800 -0.024 0.000 2.663 10 G HA2 -0.188 3.782 3.960 0.017 0.000 0.686 10 G HA3 -0.188 3.782 3.960 0.017 0.000 0.686 10 G C 0.064 174.946 174.900 -0.029 0.000 1.246 10 G CA -0.223 44.860 45.100 -0.028 0.000 0.795 10 G HN 0.160 nan 8.290 nan 0.000 0.627 11 Q N -0.028 119.751 119.800 -0.035 0.000 2.050 11 Q HA -0.071 4.279 4.340 0.017 0.000 0.202 11 Q C 2.449 178.438 176.000 -0.018 0.000 0.980 11 Q CA 1.467 57.251 55.803 -0.032 0.000 0.840 11 Q CB -0.040 28.677 28.738 -0.035 0.000 0.898 11 Q HN 0.566 nan 8.270 nan 0.000 0.424 12 R N 0.235 120.726 120.500 -0.014 0.000 2.359 12 R HA 0.209 4.559 4.340 0.017 0.000 0.231 12 R C 0.316 176.615 176.300 -0.003 0.000 0.913 12 R CA 0.075 56.170 56.100 -0.007 0.000 1.075 12 R CB 0.646 30.943 30.300 -0.006 0.000 1.087 12 R HN 0.102 nan 8.270 nan 0.000 0.515 13 R N -0.403 120.095 120.500 -0.003 0.000 2.807 13 R HA 0.224 4.574 4.340 0.017 0.000 0.276 13 R C 0.437 176.740 176.300 0.004 0.000 0.979 13 R CA -0.260 55.841 56.100 0.002 0.000 0.928 13 R CB 1.886 32.188 30.300 0.003 0.000 1.191 13 R HN -0.025 nan 8.270 nan 0.000 0.471 14 S N -0.315 115.391 115.700 0.010 0.000 2.593 14 S HA 0.122 4.602 4.470 0.017 0.000 0.236 14 S C 0.216 174.828 174.600 0.019 0.000 0.991 14 S CA -0.404 57.804 58.200 0.013 0.000 0.963 14 S CB -0.065 63.145 63.200 0.016 0.000 0.865 14 S HN 0.674 nan 8.310 nan 0.000 0.488 15 N N 1.122 119.834 118.700 0.019 0.000 2.455 15 N HA 0.201 4.952 4.740 0.017 0.000 0.285 15 N C -2.249 173.276 175.510 0.026 0.000 1.080 15 N CA -0.308 52.757 53.050 0.026 0.000 0.932 15 N CB 1.170 39.675 38.487 0.029 0.000 1.610 15 N HN 0.082 nan 8.380 nan 0.000 0.493 16 N N 2.512 121.233 118.700 0.034 0.000 2.500 16 N HA 0.162 4.912 4.740 0.017 0.000 0.236 16 N C -0.228 175.317 175.510 0.059 0.000 1.022 16 N CA 0.062 53.136 53.050 0.039 0.000 0.935 16 N CB 0.854 39.364 38.487 0.039 0.000 1.147 16 N HN 0.593 nan 8.380 nan 0.000 0.512 17 Q N 0.728 120.558 119.800 0.050 0.000 2.246 17 Q HA 0.147 4.498 4.340 0.017 0.000 0.202 17 Q C -0.706 175.343 176.000 0.082 0.000 0.883 17 Q CA -0.168 55.668 55.803 0.056 0.000 0.952 17 Q CB 0.552 29.305 28.738 0.026 0.000 1.078 17 Q HN 0.510 nan 8.270 nan 0.000 0.493 18 D N 0.218 120.672 120.400 0.090 0.000 2.264 18 D HA 0.301 4.952 4.640 0.017 0.000 0.249 18 D C -1.147 175.275 176.300 0.202 0.000 1.070 18 D CA 0.064 54.128 54.000 0.106 0.000 0.912 18 D CB 0.806 41.638 40.800 0.053 0.000 1.193 18 D HN -0.077 nan 8.370 nan 0.000 0.427 19 F N 1.275 121.237 119.950 0.021 0.000 2.565 19 F HA 0.571 5.109 4.527 0.018 0.000 0.313 19 F C -0.999 174.822 175.800 0.036 0.000 1.091 19 F CA -0.841 57.176 58.000 0.029 0.000 0.915 19 F CB 1.366 40.391 39.000 0.042 0.000 1.208 19 F HN 0.157 nan 8.300 nan 0.000 0.453 20 I N 4.734 125.104 120.570 -0.334 0.000 2.722 20 I HA 0.461 4.641 4.170 0.017 0.000 0.295 20 I C -1.696 174.258 176.117 -0.271 0.000 1.161 20 I CA -0.397 60.798 61.300 -0.175 0.000 1.032 20 I CB 1.817 39.736 38.000 -0.135 0.000 1.244 20 I HN 0.645 nan 8.210 nan 0.000 0.421 21 N N 4.382 123.005 118.700 -0.128 0.000 2.961 21 N HA 0.375 5.125 4.740 0.017 0.000 0.245 21 N C -2.028 173.245 175.510 -0.394 0.000 1.404 21 N CA -0.514 52.367 53.050 -0.282 0.000 0.880 21 N CB 2.272 40.603 38.487 -0.260 0.000 1.461 21 N HN 0.646 nan 8.380 nan 0.000 0.510 22 Q N 0.446 119.876 119.800 -0.617 0.000 2.399 22 Q HA 0.767 5.117 4.340 0.017 0.000 0.276 22 Q C -1.335 174.139 176.000 -0.876 0.000 1.098 22 Q CA -0.592 54.898 55.803 -0.521 0.000 0.827 22 Q CB 2.225 30.827 28.738 -0.227 0.000 1.386 22 Q HN 0.428 nan 8.270 nan 0.000 0.443 23 F N -0.823 119.146 119.950 0.031 0.000 2.685 23 F HA 0.534 5.072 4.527 0.018 0.000 0.315 23 F C -0.822 175.087 175.800 0.182 0.000 1.126 23 F CA -0.852 57.217 58.000 0.115 0.000 0.950 23 F CB 2.598 41.698 39.000 0.165 0.000 1.360 23 F HN 0.730 nan 8.300 nan 0.000 0.469 24 E N 1.403 121.877 120.200 0.457 0.000 2.278 24 E HA 0.274 4.634 4.350 0.017 0.000 0.272 24 E C -1.418 175.327 176.600 0.241 0.000 0.890 24 E CA -0.850 55.772 56.400 0.371 0.000 0.770 24 E CB 1.426 31.237 29.700 0.185 0.000 1.212 24 E HN 0.650 nan 8.360 nan 0.000 0.415 25 N N 3.180 121.920 118.700 0.067 0.000 2.364 25 N HA 0.090 4.840 4.740 0.017 0.000 0.264 25 N C 0.320 175.688 175.510 -0.237 0.000 1.263 25 N CA -0.137 52.677 53.050 -0.394 0.000 0.959 25 N CB 0.575 38.393 38.487 -1.116 0.000 1.204 25 N HN 0.490 nan 8.380 nan 0.000 0.550 26 K N -0.975 119.243 120.400 -0.303 0.000 2.362 26 K HA 0.036 4.366 4.320 0.017 0.000 0.200 26 K C 0.982 177.490 176.600 -0.153 0.000 1.046 26 K CA 1.141 57.312 56.287 -0.193 0.000 0.952 26 K CB -0.096 32.282 32.500 -0.203 0.000 0.753 26 K HN 0.638 nan 8.250 nan 0.000 0.466 27 A N 0.183 122.894 122.820 -0.181 0.000 2.345 27 A HA 0.305 4.635 4.320 0.017 0.000 0.225 27 A C 1.230 178.784 177.584 -0.050 0.000 1.243 27 A CA 0.495 52.467 52.037 -0.108 0.000 0.875 27 A CB -0.051 18.881 19.000 -0.114 0.000 0.929 27 A HN 0.340 nan 8.150 nan 0.000 0.502 28 G N -1.375 107.404 108.800 -0.035 0.000 2.157 28 G HA2 -0.204 3.766 3.960 0.017 0.000 0.248 28 G HA3 -0.204 3.766 3.960 0.017 0.000 0.248 28 G C 0.144 175.089 174.900 0.074 0.000 0.979 28 G CA 0.069 45.181 45.100 0.019 0.000 0.650 28 G HN 0.822 nan 8.290 nan 0.000 0.529 29 V N 2.790 122.766 119.914 0.103 0.000 2.427 29 V HA 0.402 4.533 4.120 0.017 0.000 0.268 29 V C -1.357 174.971 176.094 0.390 0.000 1.046 29 V CA -1.285 61.154 62.300 0.231 0.000 0.970 29 V CB 1.042 33.040 31.823 0.291 0.000 1.001 29 V HN 0.206 nan 8.190 nan 0.000 0.476 30 P HA 0.393 nan 4.420 nan 0.000 0.275 30 P C -0.838 176.516 177.300 0.090 0.000 1.228 30 P CA -0.427 62.791 63.100 0.197 0.000 0.786 30 P CB 1.240 32.997 31.700 0.094 0.000 0.927 31 L N 3.289 124.472 121.223 -0.066 0.000 2.408 31 L HA 0.574 4.924 4.340 0.017 0.000 0.268 31 L C -1.267 175.543 176.870 -0.099 0.000 0.986 31 L CA -0.580 54.054 54.840 -0.343 0.000 0.820 31 L CB 1.542 42.877 42.059 -1.206 0.000 1.303 31 L HN 0.220 nan 8.230 nan 0.000 0.411 32 I N 5.842 126.374 120.570 -0.062 0.000 2.406 32 I HA 0.474 4.654 4.170 0.017 0.000 0.290 32 I C -0.803 175.345 176.117 0.053 0.000 0.999 32 I CA -0.388 60.910 61.300 -0.004 0.000 1.124 32 I CB 1.682 39.675 38.000 -0.012 0.000 1.289 32 I HN 0.455 nan 8.210 nan 0.000 0.441 33 I N 7.264 127.910 120.570 0.127 0.000 2.418 33 I HA 0.439 4.619 4.170 0.017 0.000 0.287 33 I C -0.828 175.374 176.117 0.141 0.000 1.008 33 I CA -0.583 60.819 61.300 0.169 0.000 1.104 33 I CB 2.022 40.191 38.000 0.281 0.000 1.264 33 I HN 0.399 nan 8.210 nan 0.000 0.438 34 L N 6.328 127.616 121.223 0.108 0.000 2.329 34 L HA 0.913 5.264 4.340 0.017 0.000 0.279 34 L C -0.630 176.307 176.870 0.112 0.000 1.014 34 L CA -0.202 54.692 54.840 0.090 0.000 0.814 34 L CB 1.582 43.670 42.059 0.048 0.000 1.257 34 L HN 0.782 nan 8.230 nan 0.000 0.424 35 A N 3.095 125.991 122.820 0.128 0.000 2.427 35 A HA 0.491 4.821 4.320 0.017 0.000 0.298 35 A C -1.720 175.927 177.584 0.104 0.000 1.036 35 A CA -0.564 51.545 52.037 0.120 0.000 0.701 35 A CB 1.435 20.518 19.000 0.138 0.000 1.250 35 A HN 0.626 nan 8.150 nan 0.000 0.412 36 D N 2.493 122.939 120.400 0.076 0.000 2.427 36 D HA 0.498 5.148 4.640 0.017 0.000 0.226 36 D C 0.517 176.845 176.300 0.048 0.000 1.076 36 D CA 0.252 54.288 54.000 0.060 0.000 0.849 36 D CB 1.139 41.967 40.800 0.047 0.000 1.052 36 D HN 0.687 nan 8.370 nan 0.000 0.515 37 G N 3.005 111.831 108.800 0.044 0.000 2.507 37 G HA2 0.560 4.531 3.960 0.017 0.000 0.271 37 G HA3 0.560 4.531 3.960 0.017 0.000 0.271 37 G C 0.139 175.044 174.900 0.009 0.000 1.189 37 G CA -0.539 44.573 45.100 0.019 0.000 0.859 37 G HN 0.610 nan 8.290 nan 0.000 0.542 38 M N 0.122 119.721 119.600 -0.002 0.000 2.619 38 M HA 0.842 5.333 4.480 0.017 0.000 0.297 38 M C -0.250 176.037 176.300 -0.023 0.000 1.229 38 M CA -0.628 54.668 55.300 -0.007 0.000 0.860 38 M CB 2.460 35.063 32.600 0.004 0.000 1.741 38 M HN 1.668 nan 8.290 nan 0.000 0.462 39 G N 0.370 109.152 108.800 -0.030 0.000 2.653 39 G HA2 0.360 4.330 3.960 0.017 0.000 0.656 39 G HA3 0.360 4.330 3.960 0.017 0.000 0.656 39 G C -0.496 174.356 174.900 -0.080 0.000 1.419 39 G CA -0.570 44.504 45.100 -0.044 0.000 0.862 39 G HN 1.236 nan 8.290 nan 0.000 0.639 40 G N 0.526 109.238 108.800 -0.145 0.000 2.664 40 G HA2 0.596 4.566 3.960 0.017 0.000 0.242 40 G HA3 0.596 4.566 3.960 0.017 0.000 0.242 40 G C 0.661 175.342 174.900 -0.364 0.000 1.225 40 G CA 0.538 45.449 45.100 -0.315 0.000 0.849 40 G HN 2.393 nan 8.290 nan 0.000 0.581 41 H N -1.224 117.881 119.070 0.058 0.000 1.799 41 H HA -0.260 4.306 4.556 0.017 0.000 0.315 41 H C 1.155 176.533 175.328 0.082 0.000 0.805 41 H CA 0.801 56.889 56.048 0.066 0.000 1.047 41 H CB -1.292 28.510 29.762 0.067 0.000 1.526 41 H HN 0.846 nan 8.280 nan 0.000 0.272 42 R N -0.634 119.929 120.500 0.105 0.000 3.840 42 R HA -0.260 4.091 4.340 0.017 0.000 0.464 42 R C 1.470 177.703 176.300 -0.112 0.000 0.986 42 R CA 1.062 57.181 56.100 0.031 0.000 1.305 42 R CB -1.918 28.424 30.300 0.070 0.000 1.950 42 R HN 0.711 nan 8.270 nan 0.000 0.526 43 A N 0.511 123.242 122.820 -0.148 0.000 2.014 43 A HA 0.125 4.455 4.320 0.017 0.000 0.218 43 A C 2.215 179.676 177.584 -0.205 0.000 1.163 43 A CA 1.681 53.510 52.037 -0.347 0.000 0.652 43 A CB -0.384 18.489 19.000 -0.211 0.000 0.808 43 A HN 0.484 nan 8.150 nan 0.000 0.449 44 G N 0.068 108.804 108.800 -0.106 0.000 2.430 44 G HA2 -0.167 3.803 3.960 0.017 0.000 0.216 44 G HA3 -0.167 3.803 3.960 0.017 0.000 0.216 44 G C 1.293 176.161 174.900 -0.053 0.000 1.146 44 G CA 1.001 46.065 45.100 -0.061 0.000 0.793 44 G HN 0.606 nan 8.290 nan 0.000 0.537 45 N N 0.741 119.407 118.700 -0.057 0.000 2.106 45 N HA -0.044 4.706 4.740 0.017 0.000 0.188 45 N C 2.029 177.474 175.510 -0.110 0.000 1.029 45 N CA 0.754 53.777 53.050 -0.045 0.000 0.848 45 N CB -0.102 38.372 38.487 -0.022 0.000 1.007 45 N HN 0.129 nan 8.380 nan 0.000 0.423 46 I N 1.135 121.613 120.570 -0.154 0.000 2.179 46 I HA -0.192 3.988 4.170 0.017 0.000 0.242 46 I C 2.242 178.258 176.117 -0.169 0.000 1.088 46 I CA 1.079 62.267 61.300 -0.187 0.000 1.357 46 I CB -1.398 36.442 38.000 -0.266 0.000 1.051 46 I HN 0.126 nan 8.210 nan 0.000 0.409 47 A N 0.956 123.687 122.820 -0.148 0.000 1.902 47 A HA -0.210 4.120 4.320 0.017 0.000 0.217 47 A C 2.558 180.102 177.584 -0.068 0.000 1.181 47 A CA 2.456 54.434 52.037 -0.098 0.000 0.623 47 A CB -0.806 18.149 19.000 -0.074 0.000 0.818 47 A HN 0.572 nan 8.150 nan 0.000 0.443 48 S N -0.349 115.318 115.700 -0.054 0.000 2.355 48 S HA -0.192 4.288 4.470 0.017 0.000 0.222 48 S C 1.910 176.460 174.600 -0.083 0.000 1.031 48 S CA 1.399 59.601 58.200 0.004 0.000 0.993 48 S CB -0.533 62.717 63.200 0.083 0.000 0.859 48 S HN 0.665 nan 8.310 nan 0.000 0.453 49 E N 0.507 120.504 120.200 -0.340 0.000 2.150 49 E HA -0.107 4.254 4.350 0.017 0.000 0.193 49 E C 2.092 178.453 176.600 -0.398 0.000 0.985 49 E CA 0.965 56.865 56.400 -0.832 0.000 0.814 49 E CB -0.207 28.865 29.700 -1.046 0.000 0.752 49 E HN 0.651 nan 8.360 nan 0.000 0.466 50 M N -0.159 119.312 119.600 -0.216 0.000 2.099 50 M HA -0.135 4.356 4.480 0.017 0.000 0.262 50 M C 2.131 178.398 176.300 -0.056 0.000 1.067 50 M CA 1.685 56.914 55.300 -0.117 0.000 1.124 50 M CB -0.028 32.518 32.600 -0.090 0.000 1.353 50 M HN 0.067 nan 8.290 nan 0.000 0.410 51 T N 0.190 114.724 114.554 -0.033 0.000 2.607 51 T HA -0.183 4.177 4.350 0.017 0.000 0.267 51 T C 1.712 176.442 174.700 0.051 0.000 1.049 51 T CA 1.982 64.087 62.100 0.009 0.000 1.162 51 T CB -0.650 68.234 68.868 0.027 0.000 0.863 51 T HN 0.224 nan 8.240 nan 0.000 0.424 52 V N 1.531 121.511 119.914 0.109 0.000 2.287 52 V HA -0.216 3.914 4.120 0.017 0.000 0.248 52 V C 2.798 179.023 176.094 0.218 0.000 1.053 52 V CA 2.271 64.720 62.300 0.248 0.000 1.027 52 V CB -1.244 30.862 31.823 0.472 0.000 0.646 52 V HN 0.575 nan 8.190 nan 0.000 0.447 53 T N -0.551 114.087 114.554 0.141 0.000 2.737 53 T HA -0.173 4.187 4.350 0.017 0.000 0.265 53 T C 1.669 176.370 174.700 0.001 0.000 1.038 53 T CA 1.639 63.809 62.100 0.118 0.000 1.144 53 T CB -0.399 68.506 68.868 0.062 0.000 0.866 53 T HN 0.449 nan 8.240 nan 0.000 0.434 54 D N 0.987 121.384 120.400 -0.004 0.000 2.104 54 D HA -0.033 4.617 4.640 0.017 0.000 0.194 54 D C 2.064 178.370 176.300 0.010 0.000 0.994 54 D CA 0.713 54.712 54.000 -0.001 0.000 0.830 54 D CB -0.490 40.309 40.800 -0.002 0.000 0.959 54 D HN 0.131 nan 8.370 nan 0.000 0.452 55 L N 0.508 121.739 121.223 0.014 0.000 2.046 55 L HA -0.017 4.333 4.340 0.017 0.000 0.208 55 L C 2.452 179.390 176.870 0.113 0.000 1.077 55 L CA 1.800 56.715 54.840 0.124 0.000 0.747 55 L CB -0.935 41.202 42.059 0.129 0.000 0.896 55 L HN 0.106 nan 8.230 nan 0.000 0.432 56 G N -2.307 106.247 108.800 -0.410 0.000 2.421 56 G HA2 -0.235 3.736 3.960 0.017 0.000 0.217 56 G HA3 -0.235 3.736 3.960 0.017 0.000 0.217 56 G C 1.784 176.284 174.900 -0.668 0.000 1.143 56 G CA 0.894 45.203 45.100 -1.319 0.000 0.784 56 G HN 0.447 nan 8.290 nan 0.000 0.541 57 S N 0.379 115.892 115.700 -0.311 0.000 2.428 57 S HA -0.121 4.359 4.470 0.017 0.000 0.230 57 S C 1.930 176.551 174.600 0.035 0.000 1.014 57 S CA 1.841 60.011 58.200 -0.050 0.000 0.957 57 S CB -0.232 62.973 63.200 0.008 0.000 0.784 57 S HN 0.327 nan 8.310 nan 0.000 0.499 58 D N 0.270 120.738 120.400 0.113 0.000 2.162 58 D HA -0.074 4.576 4.640 0.017 0.000 0.203 58 D C 1.687 178.119 176.300 0.221 0.000 0.967 58 D CA 0.985 55.113 54.000 0.213 0.000 0.840 58 D CB -0.536 40.462 40.800 0.329 0.000 0.972 58 D HN 0.610 nan 8.370 nan 0.000 0.482 59 W N 1.515 122.838 121.300 0.038 0.000 2.342 59 W HA -0.202 4.467 4.660 0.015 0.000 0.297 59 W C 1.714 178.092 176.519 -0.235 0.000 1.213 59 W CA 1.808 58.982 57.345 -0.285 0.000 1.251 59 W CB -0.287 28.956 29.460 -0.362 0.000 1.136 59 W HN 0.088 nan 8.180 nan 0.000 0.526 60 A N 0.379 123.196 122.820 -0.005 0.000 2.067 60 A HA -0.175 4.156 4.320 0.017 0.000 0.219 60 A C 1.720 179.202 177.584 -0.171 0.000 1.158 60 A CA 1.473 53.486 52.037 -0.040 0.000 0.661 60 A CB -0.538 18.517 19.000 0.092 0.000 0.801 60 A HN 0.275 nan 8.150 nan 0.000 0.452 61 E N 0.155 120.248 120.200 -0.179 0.000 2.447 61 E HA 0.003 4.363 4.350 0.017 0.000 0.195 61 E C 1.088 177.493 176.600 -0.324 0.000 1.028 61 E CA 0.760 57.050 56.400 -0.183 0.000 0.876 61 E CB -0.330 29.318 29.700 -0.087 0.000 0.885 61 E HN 0.732 nan 8.360 nan 0.000 0.500 62 T N -1.243 112.975 114.554 -0.561 0.000 2.754 62 T HA 0.169 4.529 4.350 0.017 0.000 0.286 62 T C 0.619 174.788 174.700 -0.886 0.000 0.997 62 T CA -0.355 61.212 62.100 -0.889 0.000 0.982 62 T CB 1.549 69.478 68.868 -1.566 0.000 1.027 62 T HN -0.281 nan 8.240 nan 0.000 0.529 63 D N -1.240 118.544 120.400 -1.027 0.000 2.489 63 D HA 0.223 4.873 4.640 0.017 0.000 0.231 63 D C 0.002 176.027 176.300 -0.459 0.000 1.114 63 D CA -0.399 53.253 54.000 -0.580 0.000 0.842 63 D CB 0.079 40.664 40.800 -0.359 0.000 1.133 63 D HN 0.557 nan 8.370 nan 0.000 0.506 64 F N 0.597 120.374 119.950 -0.288 0.000 2.406 64 F HA 0.395 4.932 4.527 0.016 0.000 0.327 64 F C 1.504 177.205 175.800 -0.164 0.000 1.153 64 F CA -0.656 57.225 58.000 -0.197 0.000 1.218 64 F CB 0.546 39.453 39.000 -0.155 0.000 1.215 64 F HN -0.177 nan 8.300 nan 0.000 0.570 65 S N -2.522 113.266 115.700 0.147 0.000 2.817 65 S HA 0.258 4.738 4.470 0.017 0.000 0.262 65 S C -0.283 174.366 174.600 0.083 0.000 1.051 65 S CA -0.542 57.709 58.200 0.085 0.000 1.185 65 S CB -0.172 63.050 63.200 0.037 0.000 1.152 65 S HN 0.593 nan 8.310 nan 0.000 0.653 66 E N 1.127 121.376 120.200 0.082 0.000 2.207 66 E HA 0.470 4.831 4.350 0.017 0.000 0.270 66 E C 0.605 177.220 176.600 0.025 0.000 0.927 66 E CA -0.652 55.773 56.400 0.041 0.000 0.799 66 E CB 1.730 31.442 29.700 0.021 0.000 1.172 66 E HN 0.109 nan 8.360 nan 0.000 0.404 67 L N 0.931 122.166 121.223 0.019 0.000 2.079 67 L HA -0.241 4.109 4.340 0.017 0.000 0.210 67 L C 2.277 179.137 176.870 -0.016 0.000 1.081 67 L CA 1.852 56.700 54.840 0.014 0.000 0.752 67 L CB -0.440 41.621 42.059 0.003 0.000 0.896 67 L HN 0.492 nan 8.230 nan 0.000 0.433 68 S N -0.971 114.709 115.700 -0.034 0.000 2.428 68 S HA -0.130 4.350 4.470 0.017 0.000 0.230 68 S C 1.662 176.208 174.600 -0.091 0.000 1.014 68 S CA 0.781 58.953 58.200 -0.048 0.000 0.957 68 S CB -0.264 62.913 63.200 -0.038 0.000 0.784 68 S HN 0.499 nan 8.310 nan 0.000 0.499 69 E N 1.187 121.297 120.200 -0.150 0.000 2.112 69 E HA 0.092 4.452 4.350 0.017 0.000 0.190 69 E C 1.959 178.220 176.600 -0.565 0.000 0.979 69 E CA 0.981 57.173 56.400 -0.348 0.000 0.814 69 E CB -0.312 29.168 29.700 -0.367 0.000 0.762 69 E HN 0.524 nan 8.360 nan 0.000 0.460 70 I N 1.028 121.395 120.570 -0.338 0.000 2.315 70 I HA -0.235 3.945 4.170 0.017 0.000 0.248 70 I C 2.744 178.930 176.117 0.115 0.000 1.117 70 I CA 0.865 62.127 61.300 -0.064 0.000 1.404 70 I CB -0.175 37.934 38.000 0.183 0.000 1.071 70 I HN 0.031 nan 8.210 nan 0.000 0.419 71 R N 0.956 121.476 120.500 0.034 0.000 2.081 71 R HA -0.199 4.151 4.340 0.017 0.000 0.235 71 R C 1.844 178.168 176.300 0.039 0.000 1.131 71 R CA 1.969 58.094 56.100 0.042 0.000 0.960 71 R CB -0.202 30.093 30.300 -0.008 0.000 0.856 71 R HN 0.297 nan 8.270 nan 0.000 0.436 72 D N -0.440 119.957 120.400 -0.006 0.000 2.104 72 D HA -0.223 4.427 4.640 0.017 0.000 0.194 72 D C 1.409 177.740 176.300 0.051 0.000 0.994 72 D CA 1.188 55.186 54.000 -0.003 0.000 0.830 72 D CB -0.521 40.258 40.800 -0.035 0.000 0.959 72 D HN 0.378 nan 8.370 nan 0.000 0.452 73 W N 1.004 122.240 121.300 -0.107 0.000 2.338 73 W HA -0.159 4.512 4.660 0.018 0.000 0.304 73 W C 2.364 178.932 176.519 0.083 0.000 1.212 73 W CA 1.425 58.782 57.345 0.019 0.000 1.264 73 W CB -0.202 29.308 29.460 0.084 0.000 1.142 73 W HN -0.105 nan 8.180 nan 0.000 0.512 74 M N -0.255 119.496 119.600 0.252 0.000 2.099 74 M HA -0.211 4.279 4.480 0.017 0.000 0.262 74 M C 2.180 178.428 176.300 -0.087 0.000 1.067 74 M CA 1.653 57.000 55.300 0.078 0.000 1.124 74 M CB -0.879 31.845 32.600 0.206 0.000 1.353 74 M HN -0.000 nan 8.290 nan 0.000 0.410 75 L N -0.601 120.598 121.223 -0.041 0.000 2.083 75 L HA -0.196 4.154 4.340 0.017 0.000 0.209 75 L C 2.358 179.166 176.870 -0.104 0.000 1.083 75 L CA 0.877 55.682 54.840 -0.059 0.000 0.752 75 L CB -0.636 41.401 42.059 -0.035 0.000 0.899 75 L HN 0.157 nan 8.230 nan 0.000 0.433 76 V N -1.076 118.754 119.914 -0.140 0.000 2.283 76 V HA -0.211 3.919 4.120 0.017 0.000 0.243 76 V C 2.494 178.446 176.094 -0.237 0.000 1.039 76 V CA 1.947 64.151 62.300 -0.160 0.000 1.016 76 V CB -0.230 31.516 31.823 -0.129 0.000 0.650 76 V HN 0.376 nan 8.190 nan 0.000 0.449 77 S N 0.083 115.523 115.700 -0.434 0.000 2.382 77 S HA -0.097 4.383 4.470 0.017 0.000 0.228 77 S C 1.882 176.307 174.600 -0.292 0.000 1.027 77 S CA 1.500 59.407 58.200 -0.488 0.000 0.991 77 S CB -0.347 62.252 63.200 -1.000 0.000 0.823 77 S HN 0.491 nan 8.310 nan 0.000 0.469 78 I N 1.131 121.558 120.570 -0.239 0.000 2.394 78 I HA -0.121 4.059 4.170 0.017 0.000 0.251 78 I C 2.699 178.758 176.117 -0.096 0.000 1.136 78 I CA 1.081 62.303 61.300 -0.131 0.000 1.425 78 I CB -0.245 37.704 38.000 -0.085 0.000 1.079 78 I HN 0.207 nan 8.210 nan 0.000 0.425 79 E N 0.928 121.068 120.200 -0.100 0.000 2.106 79 E HA -0.182 4.178 4.350 0.017 0.000 0.192 79 E C 2.205 178.767 176.600 -0.064 0.000 0.984 79 E CA 1.950 58.305 56.400 -0.075 0.000 0.806 79 E CB -0.281 29.377 29.700 -0.070 0.000 0.750 79 E HN 0.519 nan 8.360 nan 0.000 0.458 80 T N -2.069 112.436 114.554 -0.080 0.000 2.904 80 T HA -0.081 4.279 4.350 0.017 0.000 0.267 80 T C 1.828 176.502 174.700 -0.043 0.000 1.059 80 T CA 1.303 63.368 62.100 -0.058 0.000 1.137 80 T CB -0.153 68.675 68.868 -0.068 0.000 0.879 80 T HN -0.005 nan 8.240 nan 0.000 0.467 81 E N 1.621 121.787 120.200 -0.057 0.000 2.107 81 E HA -0.020 4.340 4.350 0.017 0.000 0.191 81 E C 2.216 178.809 176.600 -0.011 0.000 0.982 81 E CA 0.790 57.169 56.400 -0.035 0.000 0.809 81 E CB -0.527 29.144 29.700 -0.048 0.000 0.756 81 E HN 0.662 nan 8.360 nan 0.000 0.459 82 N N 0.521 119.211 118.700 -0.017 0.000 2.069 82 N HA -0.247 4.503 4.740 0.017 0.000 0.191 82 N C 1.908 177.442 175.510 0.039 0.000 1.031 82 N CA 1.690 54.740 53.050 0.000 0.000 0.852 82 N CB -0.082 38.388 38.487 -0.028 0.000 1.018 82 N HN 0.193 nan 8.380 nan 0.000 0.423 83 R N 0.750 121.268 120.500 0.030 0.000 2.193 83 R HA 0.000 4.351 4.340 0.017 0.000 0.213 83 R C 2.071 178.429 176.300 0.097 0.000 1.055 83 R CA 0.738 56.885 56.100 0.079 0.000 0.995 83 R CB -0.280 30.044 30.300 0.040 0.000 0.893 83 R HN 0.151 nan 8.270 nan 0.000 0.459 84 K N 1.237 121.666 120.400 0.049 0.000 2.103 84 K HA 0.006 4.336 4.320 0.017 0.000 0.204 84 K C 1.948 178.571 176.600 0.039 0.000 1.052 84 K CA 1.075 57.383 56.287 0.035 0.000 0.945 84 K CB 0.058 32.564 32.500 0.010 0.000 0.722 84 K HN 0.219 nan 8.250 nan 0.000 0.443 85 I N 0.098 120.697 120.570 0.047 0.000 2.584 85 I HA -0.200 3.980 4.170 0.017 0.000 0.255 85 I C 2.106 178.267 176.117 0.074 0.000 1.145 85 I CA 0.524 61.846 61.300 0.037 0.000 1.462 85 I CB -0.195 37.819 38.000 0.023 0.000 1.102 85 I HN 0.203 nan 8.210 nan 0.000 0.433 86 Y N 2.207 122.507 120.300 -0.001 0.000 2.145 86 Y HA -0.285 4.275 4.550 0.017 0.000 0.286 86 Y C 2.391 178.303 175.900 0.020 0.000 1.145 86 Y CA 1.877 59.982 58.100 0.008 0.000 1.148 86 Y CB -0.186 38.274 38.460 0.000 0.000 0.981 86 Y HN 0.067 nan 8.280 nan 0.000 0.507 87 E N 0.030 120.211 120.200 -0.032 0.000 2.051 87 E HA -0.200 4.160 4.350 0.017 0.000 0.192 87 E C 2.036 178.573 176.600 -0.105 0.000 0.991 87 E CA 1.368 57.707 56.400 -0.102 0.000 0.799 87 E CB -0.579 29.130 29.700 0.015 0.000 0.748 87 E HN 0.460 nan 8.360 nan 0.000 0.449 88 L N -0.276 120.928 121.223 -0.032 0.000 2.201 88 L HA 0.011 4.362 4.340 0.017 0.000 0.212 88 L C 2.004 178.914 176.870 0.067 0.000 1.105 88 L CA 1.995 56.848 54.840 0.021 0.000 0.775 88 L CB -0.712 41.364 42.059 0.029 0.000 0.913 88 L HN 0.207 nan 8.230 nan 0.000 0.440 89 G N -1.623 107.172 108.800 -0.009 0.000 2.422 89 G HA2 -0.204 3.766 3.960 0.017 0.000 0.218 89 G HA3 -0.204 3.766 3.960 0.017 0.000 0.218 89 G C 1.430 176.294 174.900 -0.060 0.000 1.140 89 G CA 0.352 45.465 45.100 0.020 0.000 0.775 89 G HN 0.381 nan 8.290 nan 0.000 0.545 90 Q N 0.831 120.503 119.800 -0.214 0.000 2.096 90 Q HA -0.038 4.312 4.340 0.017 0.000 0.197 90 Q C 3.005 178.935 176.000 -0.116 0.000 0.964 90 Q CA 1.530 57.203 55.803 -0.216 0.000 0.838 90 Q CB -0.425 28.110 28.738 -0.340 0.000 0.906 90 Q HN 0.613 nan 8.270 nan 0.000 0.444 91 S N -0.143 115.506 115.700 -0.085 0.000 2.461 91 S HA -0.030 4.451 4.470 0.017 0.000 0.228 91 S C 0.732 175.286 174.600 -0.077 0.000 1.005 91 S CA 0.172 58.333 58.200 -0.064 0.000 0.942 91 S CB 0.190 63.366 63.200 -0.040 0.000 0.776 91 S HN 0.194 nan 8.310 nan 0.000 0.514 92 D N 0.572 120.911 120.400 -0.102 0.000 2.384 92 D HA 0.230 4.880 4.640 0.017 0.000 0.250 92 D C -1.354 174.781 176.300 -0.275 0.000 1.029 92 D CA -0.458 53.392 54.000 -0.250 0.000 0.990 92 D CB 1.725 42.244 40.800 -0.469 0.000 1.175 92 D HN -0.073 nan 8.370 nan 0.000 0.532 93 D N 1.475 121.684 120.400 -0.319 0.000 2.619 93 D HA 0.071 4.721 4.640 0.017 0.000 0.224 93 D C -0.853 175.332 176.300 -0.192 0.000 1.133 93 D CA -0.005 53.879 54.000 -0.193 0.000 1.017 93 D CB -0.860 39.867 40.800 -0.122 0.000 1.077 93 D HN 0.244 nan 8.370 nan 0.000 0.503 94 Y N 2.325 122.624 120.300 -0.002 0.000 2.595 94 Y HA 0.150 4.710 4.550 0.017 0.000 0.336 94 Y C 0.762 176.656 175.900 -0.011 0.000 0.996 94 Y CA -1.149 56.954 58.100 0.006 0.000 1.260 94 Y CB 0.692 39.148 38.460 -0.006 0.000 1.108 94 Y HN -0.260 nan 8.280 nan 0.000 0.509 95 K N 2.489 122.971 120.400 0.137 0.000 2.382 95 K HA 0.127 4.457 4.320 0.017 0.000 0.286 95 K C 0.887 177.518 176.600 0.052 0.000 1.062 95 K CA 0.310 56.637 56.287 0.067 0.000 1.000 95 K CB 0.369 32.890 32.500 0.035 0.000 0.954 95 K HN 0.991 nan 8.250 nan 0.000 0.470 96 G N 3.053 111.884 108.800 0.052 0.000 2.272 96 G HA2 -0.311 3.659 3.960 0.017 0.000 0.280 96 G HA3 -0.311 3.659 3.960 0.017 0.000 0.280 96 G C 0.058 174.977 174.900 0.032 0.000 1.067 96 G CA 0.275 45.400 45.100 0.041 0.000 0.902 96 G HN 0.645 nan 8.290 nan 0.000 0.500 97 M N 0.528 120.151 119.600 0.040 0.000 2.219 97 M HA 0.547 5.038 4.480 0.017 0.000 0.353 97 M C 0.735 177.046 176.300 0.017 0.000 1.304 97 M CA 1.385 56.686 55.300 0.002 0.000 1.115 97 M CB 0.520 33.107 32.600 -0.021 0.000 1.664 97 M HN 1.014 nan 8.290 nan 0.000 0.459 98 G N 1.768 110.568 108.800 -0.001 0.000 2.368 98 G HA2 0.467 4.437 3.960 0.017 0.000 0.293 98 G HA3 0.467 4.437 3.960 0.017 0.000 0.293 98 G C -1.793 173.112 174.900 0.008 0.000 1.467 98 G CA -0.483 44.625 45.100 0.014 0.000 0.804 98 G HN 0.728 nan 8.290 nan 0.000 0.535 99 T N -0.926 113.638 114.554 0.017 0.000 2.900 99 T HA 0.725 5.085 4.350 0.017 0.000 0.303 99 T C 0.587 175.308 174.700 0.035 0.000 1.142 99 T CA 0.522 62.637 62.100 0.025 0.000 1.007 99 T CB 1.430 70.314 68.868 0.026 0.000 1.156 99 T HN 1.515 nan 8.240 nan 0.000 0.490 100 T N 1.885 116.466 114.554 0.045 0.000 2.788 100 T HA 0.676 5.036 4.350 0.017 0.000 0.287 100 T C 0.080 174.819 174.700 0.065 0.000 1.007 100 T CA -0.643 61.489 62.100 0.053 0.000 1.005 100 T CB 0.514 69.420 68.868 0.062 0.000 1.012 100 T HN 0.636 nan 8.240 nan 0.000 0.530 101 I N 0.366 120.982 120.570 0.076 0.000 2.722 101 I HA 0.399 4.579 4.170 0.017 0.000 0.295 101 I C -1.407 174.794 176.117 0.140 0.000 1.161 101 I CA -0.847 60.512 61.300 0.099 0.000 1.032 101 I CB 2.140 40.192 38.000 0.086 0.000 1.244 101 I HN 0.701 nan 8.210 nan 0.000 0.421 102 E N 6.184 126.464 120.200 0.133 0.000 2.218 102 E HA 0.588 4.948 4.350 0.017 0.000 0.263 102 E C -1.214 175.465 176.600 0.132 0.000 0.879 102 E CA -0.612 55.873 56.400 0.141 0.000 0.762 102 E CB 2.148 31.893 29.700 0.075 0.000 1.166 102 E HN 0.592 nan 8.360 nan 0.000 0.415 103 A N 2.595 125.515 122.820 0.166 0.000 2.319 103 A HA 0.646 4.976 4.320 0.017 0.000 0.310 103 A C -0.753 176.917 177.584 0.144 0.000 1.152 103 A CA -0.659 51.462 52.037 0.139 0.000 0.783 103 A CB 0.899 19.995 19.000 0.160 0.000 1.184 103 A HN 0.278 nan 8.150 nan 0.000 0.474 104 V N 1.815 121.772 119.914 0.071 0.000 2.483 104 V HA 0.736 4.866 4.120 0.017 0.000 0.297 104 V C 0.276 176.360 176.094 -0.016 0.000 1.027 104 V CA -0.349 62.001 62.300 0.084 0.000 0.855 104 V CB 1.422 33.291 31.823 0.077 0.000 0.995 104 V HN 1.227 nan 8.190 nan 0.000 0.424 105 A N 5.730 128.549 122.820 -0.002 0.000 2.337 105 A HA 0.927 5.257 4.320 0.017 0.000 0.329 105 A C -0.731 176.894 177.584 0.068 0.000 1.146 105 A CA -0.589 51.430 52.037 -0.029 0.000 0.800 105 A CB 0.940 19.922 19.000 -0.031 0.000 1.220 105 A HN 0.794 nan 8.150 nan 0.000 0.472 106 I N 2.643 123.262 120.570 0.082 0.000 2.354 106 I HA 0.310 4.490 4.170 0.017 0.000 0.286 106 I C -0.864 175.311 176.117 0.096 0.000 1.007 106 I CA -0.616 60.731 61.300 0.079 0.000 1.167 106 I CB 1.647 39.680 38.000 0.055 0.000 1.320 106 I HN 0.260 nan 8.210 nan 0.000 0.458 107 V N 6.490 126.456 119.914 0.087 0.000 2.328 107 V HA 0.598 4.728 4.120 0.017 0.000 0.278 107 V C 1.003 177.126 176.094 0.048 0.000 1.021 107 V CA 0.082 62.430 62.300 0.079 0.000 0.838 107 V CB 0.359 32.232 31.823 0.083 0.000 0.999 107 V HN 1.100 nan 8.190 nan 0.000 0.447 108 G N 5.622 114.445 108.800 0.038 0.000 2.634 108 G HA2 -0.341 3.630 3.960 0.017 0.000 0.318 108 G HA3 -0.341 3.630 3.960 0.017 0.000 0.318 108 G C 0.402 175.308 174.900 0.010 0.000 1.207 108 G CA 0.752 45.864 45.100 0.019 0.000 0.987 108 G HN 0.972 nan 8.290 nan 0.000 0.547 109 D N 1.043 121.445 120.400 0.003 0.000 2.462 109 D HA 0.206 4.856 4.640 0.017 0.000 0.221 109 D C 0.402 176.708 176.300 0.009 0.000 1.173 109 D CA -0.185 53.812 54.000 -0.006 0.000 0.831 109 D CB -0.315 40.471 40.800 -0.024 0.000 1.001 109 D HN 0.402 nan 8.370 nan 0.000 0.499 110 N N 0.927 119.641 118.700 0.024 0.000 2.487 110 N HA 0.437 5.187 4.740 0.017 0.000 0.292 110 N C -0.039 175.510 175.510 0.064 0.000 1.108 110 N CA -0.519 52.556 53.050 0.041 0.000 0.956 110 N CB 2.252 40.757 38.487 0.030 0.000 1.176 110 N HN 0.229 nan 8.380 nan 0.000 0.484 111 I N -1.216 119.412 120.570 0.097 0.000 2.693 111 I HA 0.630 4.811 4.170 0.017 0.000 0.303 111 I C -0.498 175.702 176.117 0.138 0.000 1.025 111 I CA -0.981 60.396 61.300 0.128 0.000 1.086 111 I CB 2.033 40.131 38.000 0.164 0.000 1.268 111 I HN 0.374 nan 8.210 nan 0.000 0.440 112 I N 5.501 126.147 120.570 0.126 0.000 2.498 112 I HA 0.580 4.761 4.170 0.017 0.000 0.290 112 I C -1.327 174.879 176.117 0.149 0.000 1.032 112 I CA -0.744 60.599 61.300 0.072 0.000 1.073 112 I CB 1.552 39.564 38.000 0.021 0.000 1.251 112 I HN 0.729 nan 8.210 nan 0.000 0.426 113 F N 6.336 126.343 119.950 0.095 0.000 2.538 113 F HA 0.953 5.489 4.527 0.016 0.000 0.325 113 F C -0.684 175.184 175.800 0.113 0.000 1.066 113 F CA -0.892 57.163 58.000 0.093 0.000 0.946 113 F CB 1.209 40.258 39.000 0.082 0.000 1.199 113 F HN 0.436 nan 8.300 nan 0.000 0.473 114 A N 1.652 124.682 122.820 0.350 0.000 2.350 114 A HA 0.692 5.022 4.320 0.017 0.000 0.324 114 A C -1.866 175.975 177.584 0.429 0.000 1.118 114 A CA -0.606 51.608 52.037 0.296 0.000 0.783 114 A CB 0.665 19.769 19.000 0.174 0.000 1.236 114 A HN 1.122 nan 8.150 nan 0.000 0.457 115 H N 0.174 119.424 119.070 0.301 0.000 2.877 115 H HA 0.663 5.229 4.556 0.017 0.000 0.347 115 H C -2.119 173.356 175.328 0.244 0.000 1.042 115 H CA -0.622 55.571 56.048 0.243 0.000 1.276 115 H CB 1.697 31.617 29.762 0.264 0.000 1.681 115 H HN 0.472 nan 8.280 nan 0.000 0.521 116 V N 5.636 125.409 119.914 -0.235 0.000 2.567 116 V HA 0.731 4.861 4.120 0.017 0.000 0.298 116 V C 0.555 176.599 176.094 -0.084 0.000 1.047 116 V CA 0.193 62.421 62.300 -0.119 0.000 0.880 116 V CB 0.862 32.685 31.823 0.001 0.000 1.009 116 V HN 1.361 nan 8.190 nan 0.000 0.429 117 G N 4.855 113.656 108.800 0.002 0.000 2.378 117 G HA2 -0.025 3.945 3.960 0.017 0.000 0.198 117 G HA3 -0.025 3.945 3.960 0.017 0.000 0.198 117 G C -0.369 174.542 174.900 0.019 0.000 1.223 117 G CA 0.172 45.294 45.100 0.036 0.000 1.088 117 G HN 0.913 nan 8.290 nan 0.000 0.530 118 D N -0.170 120.270 120.400 0.067 0.000 2.501 118 D HA 0.392 5.042 4.640 0.017 0.000 0.224 118 D C 0.906 177.244 176.300 0.064 0.000 1.202 118 D CA 0.548 54.588 54.000 0.067 0.000 0.829 118 D CB 0.193 41.020 40.800 0.045 0.000 1.023 118 D HN 0.447 nan 8.370 nan 0.000 0.499 119 S N 0.253 116.007 115.700 0.091 0.000 2.600 119 S HA 0.443 4.923 4.470 0.017 0.000 0.265 119 S C 0.403 175.005 174.600 0.004 0.000 1.325 119 S CA -0.394 57.840 58.200 0.057 0.000 1.002 119 S CB 1.158 64.403 63.200 0.075 0.000 0.921 119 S HN 0.171 nan 8.310 nan 0.000 0.554 120 R N 0.331 120.800 120.500 -0.051 0.000 2.837 120 R HA 0.643 4.993 4.340 0.017 0.000 0.271 120 R C -1.209 174.994 176.300 -0.162 0.000 0.993 120 R CA -0.689 55.332 56.100 -0.132 0.000 0.931 120 R CB 1.494 31.765 30.300 -0.049 0.000 1.206 120 R HN 0.488 nan 8.270 nan 0.000 0.474 121 I N 0.467 120.869 120.570 -0.280 0.000 2.499 121 I HA 0.518 4.698 4.170 0.017 0.000 0.288 121 I C -0.017 175.911 176.117 -0.315 0.000 1.048 121 I CA -0.626 60.480 61.300 -0.323 0.000 1.062 121 I CB 2.411 40.049 38.000 -0.603 0.000 1.238 121 I HN 0.729 nan 8.210 nan 0.000 0.426 122 G N 5.856 114.491 108.800 -0.276 0.000 2.642 122 G HA2 0.825 4.796 3.960 0.017 0.000 0.293 122 G HA3 0.825 4.796 3.960 0.017 0.000 0.293 122 G C -1.411 173.238 174.900 -0.418 0.000 1.341 122 G CA -0.546 44.215 45.100 -0.565 0.000 0.916 122 G HN 0.424 nan 8.290 nan 0.000 0.474 123 I N 0.425 120.731 120.570 -0.441 0.000 2.433 123 I HA 0.362 4.542 4.170 0.017 0.000 0.292 123 I C -0.501 175.560 176.117 -0.094 0.000 1.001 123 I CA -1.014 60.174 61.300 -0.187 0.000 1.119 123 I CB 2.408 40.318 38.000 -0.150 0.000 1.289 123 I HN 0.067 nan 8.210 nan 0.000 0.438 124 V N 6.918 126.879 119.914 0.078 0.000 2.350 124 V HA 0.476 4.606 4.120 0.017 0.000 0.276 124 V C -0.056 176.173 176.094 0.225 0.000 1.028 124 V CA -0.490 61.923 62.300 0.188 0.000 0.860 124 V CB 1.278 33.240 31.823 0.231 0.000 0.990 124 V HN 0.664 nan 8.190 nan 0.000 0.453 125 R N 3.834 124.460 120.500 0.210 0.000 2.575 125 R HA 0.380 4.730 4.340 0.017 0.000 0.293 125 R C -0.466 175.929 176.300 0.159 0.000 0.983 125 R CA -0.509 55.687 56.100 0.159 0.000 0.887 125 R CB 1.131 31.486 30.300 0.091 0.000 1.184 125 R HN 0.655 nan 8.270 nan 0.000 0.445 126 Q N 2.107 121.985 119.800 0.130 0.000 2.435 126 Q HA -0.219 4.131 4.340 0.017 0.000 0.312 126 Q C 0.503 176.562 176.000 0.100 0.000 1.333 126 Q CA 1.483 57.349 55.803 0.105 0.000 0.883 126 Q CB -1.611 27.178 28.738 0.085 0.000 1.170 126 Q HN 1.208 nan 8.270 nan 0.000 0.443 127 G N -0.220 108.647 108.800 0.111 0.000 2.155 127 G HA2 -0.346 3.624 3.960 0.017 0.000 0.257 127 G HA3 -0.346 3.624 3.960 0.017 0.000 0.257 127 G C -0.099 174.844 174.900 0.071 0.000 0.983 127 G CA 0.771 45.919 45.100 0.081 0.000 0.676 127 G HN 0.493 nan 8.290 nan 0.000 0.528 128 E N -0.780 119.476 120.200 0.094 0.000 2.234 128 E HA 0.559 4.919 4.350 0.017 0.000 0.266 128 E C -1.013 175.622 176.600 0.059 0.000 0.877 128 E CA -1.223 55.201 56.400 0.040 0.000 0.758 128 E CB 1.145 30.833 29.700 -0.021 0.000 1.170 128 E HN 0.237 nan 8.360 nan 0.000 0.415 129 Y N 4.781 125.014 120.300 -0.111 0.000 2.365 129 Y HA 0.177 4.736 4.550 0.016 0.000 0.340 129 Y C -0.716 175.066 175.900 -0.197 0.000 1.016 129 Y CA -0.203 57.847 58.100 -0.083 0.000 1.196 129 Y CB 0.496 38.913 38.460 -0.072 0.000 1.167 129 Y HN 0.489 nan 8.280 nan 0.000 0.509 130 H N 7.784 126.617 119.070 -0.395 0.000 2.581 130 H HA 0.169 4.735 4.556 0.016 0.000 0.308 130 H C -0.847 174.168 175.328 -0.521 0.000 1.040 130 H CA -0.866 54.999 56.048 -0.303 0.000 1.231 130 H CB 1.633 31.275 29.762 -0.201 0.000 1.396 130 H HN 0.610 nan 8.280 nan 0.000 0.467 131 L N 4.287 125.404 121.223 -0.177 0.000 2.410 131 L HA 0.025 4.375 4.340 0.017 0.000 0.273 131 L C 0.322 177.112 176.870 -0.133 0.000 1.152 131 L CA 0.343 55.110 54.840 -0.122 0.000 0.855 131 L CB 0.244 42.358 42.059 0.091 0.000 1.129 131 L HN 0.631 nan 8.230 nan 0.000 0.463 132 L N 2.954 124.039 121.223 -0.228 0.000 2.537 132 L HA 0.179 4.529 4.340 0.017 0.000 0.224 132 L C 0.735 177.527 176.870 -0.130 0.000 1.065 132 L CA 0.459 55.171 54.840 -0.213 0.000 0.860 132 L CB -0.154 41.646 42.059 -0.432 0.000 1.086 132 L HN 0.791 nan 8.230 nan 0.000 0.482 133 T N -3.399 110.993 114.554 -0.270 0.000 2.950 133 T HA 0.470 4.830 4.350 0.017 0.000 0.288 133 T C -0.225 174.363 174.700 -0.186 0.000 1.035 133 T CA -0.606 61.287 62.100 -0.345 0.000 1.028 133 T CB 2.506 70.817 68.868 -0.928 0.000 1.109 133 T HN -0.069 nan 8.240 nan 0.000 0.514 134 S N 0.341 115.986 115.700 -0.091 0.000 2.502 134 S HA 0.405 4.885 4.470 0.017 0.000 0.304 134 S C -1.059 173.550 174.600 0.015 0.000 1.097 134 S CA -0.749 57.457 58.200 0.009 0.000 1.045 134 S CB 0.458 63.713 63.200 0.091 0.000 1.019 134 S HN 0.690 nan 8.310 nan 0.000 0.481 135 D N 3.148 123.548 120.400 0.001 0.000 2.493 135 D HA 0.085 4.735 4.640 0.017 0.000 0.240 135 D C -0.062 176.245 176.300 0.012 0.000 1.142 135 D CA 0.726 54.726 54.000 -0.001 0.000 0.872 135 D CB 0.152 40.965 40.800 0.022 0.000 1.173 135 D HN 0.603 nan 8.370 nan 0.000 0.467 136 H N 0.733 119.865 119.070 0.102 0.000 3.118 136 H HA 0.327 4.893 4.556 0.017 0.000 0.266 136 H C 0.292 175.634 175.328 0.024 0.000 1.465 136 H CA -0.503 55.567 56.048 0.036 0.000 1.460 136 H CB 0.118 29.865 29.762 -0.025 0.000 1.661 136 H HN 0.219 nan 8.280 nan 0.000 0.516 137 S N 1.533 117.309 115.700 0.127 0.000 2.661 137 S HA 0.223 4.703 4.470 0.017 0.000 0.285 137 S C 0.740 175.365 174.600 0.042 0.000 1.138 137 S CA -1.041 57.201 58.200 0.070 0.000 0.855 137 S CB 1.530 64.760 63.200 0.050 0.000 1.136 137 S HN 0.454 nan 8.310 nan 0.000 0.484 138 L N 1.476 122.710 121.223 0.018 0.000 2.017 138 L HA -0.030 4.321 4.340 0.017 0.000 0.208 138 L C 2.620 179.459 176.870 -0.052 0.000 1.073 138 L CA 2.079 56.912 54.840 -0.012 0.000 0.745 138 L CB -0.451 41.601 42.059 -0.012 0.000 0.894 138 L HN 0.813 nan 8.230 nan 0.000 0.432 139 V N -2.156 117.709 119.914 -0.082 0.000 2.490 139 V HA -0.200 3.930 4.120 0.017 0.000 0.250 139 V C 2.061 178.118 176.094 -0.062 0.000 1.061 139 V CA 2.076 64.293 62.300 -0.139 0.000 1.064 139 V CB -0.979 30.739 31.823 -0.174 0.000 0.670 139 V HN 0.494 nan 8.190 nan 0.000 0.461 140 N N 0.653 119.346 118.700 -0.012 0.000 2.331 140 N HA -0.073 4.677 4.740 0.017 0.000 0.180 140 N C 1.850 177.371 175.510 0.018 0.000 1.019 140 N CA 1.608 54.668 53.050 0.016 0.000 0.881 140 N CB -0.277 38.240 38.487 0.051 0.000 0.972 140 N HN 0.689 nan 8.380 nan 0.000 0.435 141 E N 0.597 120.803 120.200 0.010 0.000 2.072 141 E HA -0.051 4.309 4.350 0.017 0.000 0.191 141 E C 1.913 178.508 176.600 -0.008 0.000 0.985 141 E CA 0.533 56.937 56.400 0.006 0.000 0.801 141 E CB -0.080 29.621 29.700 0.001 0.000 0.750 141 E HN 0.322 nan 8.360 nan 0.000 0.452 142 L N 0.673 121.878 121.223 -0.029 0.000 2.083 142 L HA -0.172 4.178 4.340 0.017 0.000 0.209 142 L C 2.484 179.340 176.870 -0.023 0.000 1.083 142 L CA 0.651 55.470 54.840 -0.036 0.000 0.752 142 L CB -0.421 41.595 42.059 -0.072 0.000 0.899 142 L HN 0.030 nan 8.230 nan 0.000 0.433 143 V N 0.282 120.185 119.914 -0.018 0.000 2.270 143 V HA -0.297 3.834 4.120 0.017 0.000 0.245 143 V C 2.553 178.650 176.094 0.005 0.000 1.043 143 V CA 2.095 64.392 62.300 -0.004 0.000 1.014 143 V CB -0.513 31.311 31.823 0.002 0.000 0.645 143 V HN 0.465 nan 8.190 nan 0.000 0.447 144 K N 0.810 121.217 120.400 0.010 0.000 2.147 144 K HA -0.126 4.204 4.320 0.017 0.000 0.205 144 K C 1.789 178.394 176.600 0.009 0.000 1.049 144 K CA 1.628 57.924 56.287 0.015 0.000 0.936 144 K CB -0.279 32.236 32.500 0.024 0.000 0.722 144 K HN 0.433 nan 8.250 nan 0.000 0.446 145 A N 0.237 123.059 122.820 0.003 0.000 2.251 145 A HA 0.243 4.573 4.320 0.017 0.000 0.209 145 A C 1.096 178.681 177.584 0.001 0.000 1.187 145 A CA 0.539 52.577 52.037 0.001 0.000 0.823 145 A CB -0.351 18.648 19.000 -0.002 0.000 0.846 145 A HN 0.546 nan 8.150 nan 0.000 0.486 146 G N -0.805 107.996 108.800 0.002 0.000 2.248 146 G HA2 -0.252 3.718 3.960 0.017 0.000 0.263 146 G HA3 -0.252 3.718 3.960 0.017 0.000 0.263 146 G C 0.290 175.190 174.900 0.001 0.000 1.082 146 G CA 0.508 45.609 45.100 0.003 0.000 0.863 146 G HN 0.561 nan 8.290 nan 0.000 0.495 147 Q N -1.424 118.374 119.800 -0.003 0.000 2.214 147 Q HA 0.505 4.855 4.340 0.017 0.000 0.229 147 Q C 0.814 176.810 176.000 -0.006 0.000 0.835 147 Q CA 0.307 56.107 55.803 -0.005 0.000 0.953 147 Q CB 1.035 29.768 28.738 -0.009 0.000 1.131 147 Q HN 0.566 nan 8.270 nan 0.000 0.501 148 L N 0.423 121.640 121.223 -0.009 0.000 2.424 148 L HA 0.424 4.774 4.340 0.017 0.000 0.258 148 L C -0.131 176.740 176.870 0.001 0.000 0.995 148 L CA -0.924 53.913 54.840 -0.006 0.000 0.821 148 L CB 2.397 44.441 42.059 -0.024 0.000 1.383 148 L HN 0.013 nan 8.230 nan 0.000 0.410 149 T N -2.954 111.605 114.554 0.007 0.000 2.882 149 T HA 0.161 4.521 4.350 0.017 0.000 0.287 149 T C 0.805 175.511 174.700 0.011 0.000 1.014 149 T CA -0.433 61.673 62.100 0.010 0.000 1.049 149 T CB 1.647 70.522 68.868 0.013 0.000 1.001 149 T HN 0.717 nan 8.240 nan 0.000 0.525 150 E N 0.160 120.367 120.200 0.013 0.000 2.118 150 E HA -0.196 4.165 4.350 0.017 0.000 0.195 150 E C 2.016 178.626 176.600 0.017 0.000 0.992 150 E CA 1.575 57.983 56.400 0.014 0.000 0.804 150 E CB -0.036 29.674 29.700 0.017 0.000 0.741 150 E HN 0.892 nan 8.360 nan 0.000 0.458 151 E N 0.136 120.346 120.200 0.017 0.000 2.072 151 E HA -0.235 4.125 4.350 0.017 0.000 0.191 151 E C 1.760 178.375 176.600 0.024 0.000 0.985 151 E CA 1.201 57.611 56.400 0.018 0.000 0.801 151 E CB 0.069 29.778 29.700 0.015 0.000 0.750 151 E HN 0.286 nan 8.360 nan 0.000 0.452 152 E N -0.060 120.156 120.200 0.027 0.000 2.110 152 E HA -0.169 4.191 4.350 0.017 0.000 0.193 152 E C 1.891 178.526 176.600 0.058 0.000 0.988 152 E CA 1.025 57.450 56.400 0.041 0.000 0.804 152 E CB -0.078 29.644 29.700 0.036 0.000 0.745 152 E HN 0.339 nan 8.360 nan 0.000 0.458 153 A N 0.937 123.778 122.820 0.036 0.000 2.014 153 A HA 0.014 4.345 4.320 0.017 0.000 0.218 153 A C 2.284 179.905 177.584 0.061 0.000 1.163 153 A CA 1.272 53.329 52.037 0.033 0.000 0.652 153 A CB -0.379 18.619 19.000 -0.003 0.000 0.808 153 A HN 0.282 nan 8.150 nan 0.000 0.449 154 A N 0.147 122.993 122.820 0.044 0.000 2.015 154 A HA 0.026 4.356 4.320 0.017 0.000 0.219 154 A C 2.011 179.621 177.584 0.043 0.000 1.163 154 A CA 1.791 53.850 52.037 0.036 0.000 0.646 154 A CB -0.477 18.535 19.000 0.020 0.000 0.806 154 A HN 0.968 nan 8.150 nan 0.000 0.448 155 S N -1.530 114.204 115.700 0.056 0.000 2.664 155 S HA 0.218 4.698 4.470 0.017 0.000 0.245 155 S C 0.147 174.787 174.600 0.067 0.000 1.019 155 S CA -0.445 57.782 58.200 0.045 0.000 0.996 155 S CB -0.671 62.544 63.200 0.026 0.000 0.878 155 S HN 0.543 nan 8.310 nan 0.000 0.493 156 H N 3.742 122.813 119.070 0.002 0.000 3.004 156 H HA 0.288 4.854 4.556 0.017 0.000 0.316 156 H C -1.696 173.634 175.328 0.002 0.000 1.014 156 H CA -0.950 55.100 56.048 0.004 0.000 1.454 156 H CB 0.862 30.628 29.762 0.006 0.000 1.472 156 H HN 0.077 nan 8.280 nan 0.000 0.571 157 P HA -0.021 nan 4.420 nan 0.000 0.236 157 P C -0.256 176.895 177.300 -0.247 0.000 1.177 157 P CA 0.591 63.529 63.100 -0.271 0.000 0.773 157 P CB 0.430 31.994 31.700 -0.227 0.000 0.878 158 Q N 0.233 119.814 119.800 -0.365 0.000 2.260 158 Q HA 0.503 4.853 4.340 0.017 0.000 0.238 158 Q C 0.548 176.575 176.000 0.045 0.000 0.948 158 Q CA -0.556 55.196 55.803 -0.085 0.000 0.895 158 Q CB 0.724 29.482 28.738 0.033 0.000 1.218 158 Q HN -0.057 nan 8.270 nan 0.000 0.470 159 K N 1.595 122.019 120.400 0.039 0.000 2.258 159 K HA 0.099 4.429 4.320 0.017 0.000 0.264 159 K C -0.039 176.603 176.600 0.070 0.000 1.007 159 K CA -0.479 55.836 56.287 0.046 0.000 0.941 159 K CB 0.024 32.540 32.500 0.026 0.000 0.966 159 K HN 0.563 nan 8.250 nan 0.000 0.480 160 N N 1.084 119.820 118.700 0.059 0.000 2.429 160 N HA 0.080 4.830 4.740 0.017 0.000 0.271 160 N C -0.678 174.860 175.510 0.048 0.000 1.272 160 N CA 0.119 53.203 53.050 0.057 0.000 0.921 160 N CB -0.092 38.421 38.487 0.044 0.000 1.128 160 N HN 0.522 nan 8.380 nan 0.000 0.481 161 I N 3.346 123.946 120.570 0.049 0.000 2.337 161 I HA 0.218 4.398 4.170 0.017 0.000 0.291 161 I C 1.067 177.208 176.117 0.040 0.000 1.046 161 I CA -0.339 60.986 61.300 0.041 0.000 1.324 161 I CB 0.711 38.734 38.000 0.039 0.000 1.409 161 I HN 0.336 nan 8.210 nan 0.000 0.494 162 I N 5.741 126.335 120.570 0.040 0.000 2.634 162 I HA -0.006 4.174 4.170 0.017 0.000 0.284 162 I C 1.434 177.576 176.117 0.042 0.000 1.124 162 I CA 0.367 61.696 61.300 0.049 0.000 1.417 162 I CB 1.159 39.188 38.000 0.047 0.000 1.396 162 I HN 0.852 nan 8.210 nan 0.000 0.571 163 T N 2.748 117.334 114.554 0.053 0.000 3.014 163 T HA 0.161 4.521 4.350 0.017 0.000 0.250 163 T C 0.189 174.886 174.700 -0.005 0.000 1.060 163 T CA -0.168 61.946 62.100 0.024 0.000 1.040 163 T CB 0.095 68.976 68.868 0.020 0.000 0.971 163 T HN 0.708 nan 8.240 nan 0.000 0.497 164 Q N 0.675 120.479 119.800 0.008 0.000 2.435 164 Q HA 0.670 5.020 4.340 0.017 0.000 0.282 164 Q C -1.491 174.514 176.000 0.009 0.000 1.020 164 Q CA -1.090 54.698 55.803 -0.025 0.000 0.820 164 Q CB 2.088 30.763 28.738 -0.105 0.000 1.436 164 Q HN 0.244 nan 8.270 nan 0.000 0.395 165 S N 0.736 116.435 115.700 -0.001 0.000 2.596 165 S HA 0.606 5.087 4.470 0.017 0.000 0.270 165 S C -0.738 173.865 174.600 0.004 0.000 1.155 165 S CA -0.927 57.281 58.200 0.014 0.000 0.827 165 S CB 0.909 64.123 63.200 0.024 0.000 1.130 165 S HN 0.667 nan 8.310 nan 0.000 0.467 166 I N 1.800 122.377 120.570 0.011 0.000 2.471 166 I HA 0.490 4.670 4.170 0.017 0.000 0.286 166 I C 1.228 177.361 176.117 0.026 0.000 1.079 166 I CA 0.992 62.298 61.300 0.009 0.000 1.398 166 I CB 0.772 38.778 38.000 0.009 0.000 1.403 166 I HN 1.249 nan 8.210 nan 0.000 0.530 167 G N 4.506 113.333 108.800 0.043 0.000 2.151 167 G HA2 -0.146 3.825 3.960 0.017 0.000 0.156 167 G HA3 -0.146 3.825 3.960 0.017 0.000 0.156 167 G C -0.293 174.703 174.900 0.159 0.000 1.017 167 G CA -0.227 44.937 45.100 0.107 0.000 0.686 167 G HN 0.683 nan 8.290 nan 0.000 0.503 168 Q N -1.002 118.823 119.800 0.043 0.000 2.297 168 Q HA 0.870 5.220 4.340 0.017 0.000 0.269 168 Q C 1.351 177.141 176.000 -0.351 0.000 1.051 168 Q CA -0.177 55.597 55.803 -0.048 0.000 0.869 168 Q CB 1.821 30.527 28.738 -0.054 0.000 1.346 168 Q HN 0.724 nan 8.270 nan 0.000 0.457 169 A N 1.717 124.221 122.820 -0.526 0.000 1.873 169 A HA -0.072 4.258 4.320 0.017 0.000 0.215 169 A C 0.589 177.927 177.584 -0.410 0.000 1.186 169 A CA 0.960 52.518 52.037 -0.798 0.000 0.616 169 A CB -0.649 18.028 19.000 -0.539 0.000 0.823 169 A HN 0.786 nan 8.150 nan 0.000 0.442 170 N N 0.573 119.128 118.700 -0.241 0.000 2.482 170 N HA 0.327 5.077 4.740 0.017 0.000 0.260 170 N C -2.788 172.637 175.510 -0.142 0.000 1.236 170 N CA -1.549 51.405 53.050 -0.159 0.000 0.938 170 N CB -0.310 38.108 38.487 -0.114 0.000 1.128 170 N HN 0.095 nan 8.380 nan 0.000 0.448 171 P HA -0.008 nan 4.420 nan 0.000 0.269 171 P C -0.222 177.024 177.300 -0.090 0.000 1.209 171 P CA -0.322 62.723 63.100 -0.092 0.000 0.776 171 P CB 0.447 32.102 31.700 -0.075 0.000 0.876 172 V N -0.450 119.415 119.914 -0.082 0.000 2.785 172 V HA 0.372 4.502 4.120 0.017 0.000 0.300 172 V C 0.099 176.140 176.094 -0.089 0.000 1.062 172 V CA -0.409 61.838 62.300 -0.088 0.000 1.029 172 V CB 0.763 32.542 31.823 -0.073 0.000 1.024 172 V HN 0.415 nan 8.190 nan 0.000 0.477 173 E N 4.548 124.677 120.200 -0.118 0.000 2.267 173 E HA 0.378 4.738 4.350 0.017 0.000 0.241 173 E C -2.613 173.924 176.600 -0.105 0.000 0.950 173 E CA -1.729 54.607 56.400 -0.106 0.000 0.776 173 E CB 0.888 30.516 29.700 -0.120 0.000 1.207 173 E HN 0.692 nan 8.360 nan 0.000 0.436 174 P HA 0.096 nan 4.420 nan 0.000 0.274 174 P C -0.559 176.798 177.300 0.095 0.000 1.231 174 P CA -0.312 62.808 63.100 0.034 0.000 0.790 174 P CB 0.951 32.678 31.700 0.045 0.000 0.951 175 D N 1.403 121.940 120.400 0.227 0.000 2.225 175 D HA 0.387 5.037 4.640 0.017 0.000 0.248 175 D C 0.188 176.595 176.300 0.178 0.000 1.096 175 D CA -0.036 54.121 54.000 0.261 0.000 0.863 175 D CB 0.832 41.920 40.800 0.481 0.000 1.156 175 D HN 0.215 nan 8.370 nan 0.000 0.450 176 L N 0.731 121.948 121.223 -0.011 0.000 2.322 176 L HA 0.830 5.180 4.340 0.017 0.000 0.269 176 L C 0.744 177.298 176.870 -0.526 0.000 1.012 176 L CA -0.841 53.847 54.840 -0.254 0.000 0.815 176 L CB 2.098 44.064 42.059 -0.154 0.000 1.295 176 L HN 0.379 nan 8.230 nan 0.000 0.438 177 G N 0.489 108.675 108.800 -1.023 0.000 2.768 177 G HA2 0.553 4.523 3.960 0.017 0.000 0.297 177 G HA3 0.553 4.523 3.960 0.017 0.000 0.297 177 G C -1.765 172.828 174.900 -0.511 0.000 1.430 177 G CA -0.380 44.245 45.100 -0.793 0.000 1.030 177 G HN 0.271 nan 8.290 nan 0.000 0.553 178 V N 3.276 122.986 119.914 -0.341 0.000 2.435 178 V HA 0.618 4.748 4.120 0.017 0.000 0.290 178 V C -0.346 175.535 176.094 -0.354 0.000 1.030 178 V CA -0.643 61.535 62.300 -0.203 0.000 0.881 178 V CB 1.282 33.014 31.823 -0.151 0.000 0.983 178 V HN 0.761 nan 8.190 nan 0.000 0.445 179 H N 3.254 122.343 119.070 0.033 0.000 2.895 179 H HA 0.481 5.047 4.556 0.017 0.000 0.373 179 H C -1.158 174.178 175.328 0.015 0.000 1.174 179 H CA -0.828 55.240 56.048 0.034 0.000 1.144 179 H CB 2.786 32.592 29.762 0.073 0.000 1.793 179 H HN 0.482 nan 8.280 nan 0.000 0.551 180 L N 2.427 123.718 121.223 0.113 0.000 2.292 180 L HA 0.240 4.591 4.340 0.017 0.000 0.284 180 L C -1.104 175.786 176.870 0.034 0.000 1.065 180 L CA -0.470 54.398 54.840 0.048 0.000 0.806 180 L CB 0.419 42.487 42.059 0.014 0.000 1.175 180 L HN 0.313 nan 8.230 nan 0.000 0.431 181 L N 4.862 126.090 121.223 0.008 0.000 2.275 181 L HA 0.448 4.798 4.340 0.017 0.000 0.288 181 L C 0.224 177.062 176.870 -0.053 0.000 1.046 181 L CA 0.110 54.933 54.840 -0.028 0.000 0.805 181 L CB 1.211 43.247 42.059 -0.037 0.000 1.193 181 L HN 0.663 nan 8.230 nan 0.000 0.426 182 E N 1.582 121.743 120.200 -0.065 0.000 2.280 182 E HA 0.262 4.623 4.350 0.017 0.000 0.264 182 E C -0.568 175.964 176.600 -0.113 0.000 1.064 182 E CA -0.699 55.658 56.400 -0.072 0.000 0.900 182 E CB 0.833 30.500 29.700 -0.055 0.000 1.123 182 E HN 0.456 nan 8.360 nan 0.000 0.418 183 E N 0.027 120.160 120.200 -0.111 0.000 2.417 183 E HA 0.116 4.476 4.350 0.017 0.000 0.261 183 E C 0.498 177.005 176.600 -0.156 0.000 1.000 183 E CA 0.869 57.176 56.400 -0.155 0.000 0.919 183 E CB 0.395 30.031 29.700 -0.106 0.000 0.955 183 E HN 0.779 nan 8.360 nan 0.000 0.455 184 G N 3.490 112.124 108.800 -0.277 0.000 2.195 184 G HA2 -0.219 3.751 3.960 0.017 0.000 0.246 184 G HA3 -0.219 3.751 3.960 0.017 0.000 0.246 184 G C 0.013 174.803 174.900 -0.183 0.000 0.984 184 G CA -0.074 44.927 45.100 -0.165 0.000 0.633 184 G HN 0.563 nan 8.290 nan 0.000 0.525 185 D N -0.235 120.034 120.400 -0.218 0.000 2.368 185 D HA 0.507 5.157 4.640 0.017 0.000 0.240 185 D C -0.093 176.077 176.300 -0.218 0.000 1.169 185 D CA 0.547 54.474 54.000 -0.121 0.000 0.906 185 D CB 0.293 41.040 40.800 -0.088 0.000 1.187 185 D HN 0.274 nan 8.370 nan 0.000 0.435 186 Y N 0.445 120.796 120.300 0.086 0.000 2.326 186 Y HA 0.285 4.847 4.550 0.020 0.000 0.329 186 Y C -0.068 175.848 175.900 0.027 0.000 0.973 186 Y CA -1.124 57.037 58.100 0.101 0.000 1.162 186 Y CB 1.354 39.885 38.460 0.118 0.000 1.147 186 Y HN 0.135 nan 8.280 nan 0.000 0.456 187 L N 4.792 126.091 121.223 0.127 0.000 2.367 187 L HA 0.522 4.873 4.340 0.017 0.000 0.275 187 L C -0.769 176.148 176.870 0.077 0.000 1.129 187 L CA -0.153 54.715 54.840 0.048 0.000 0.839 187 L CB 0.660 42.728 42.059 0.015 0.000 1.133 187 L HN 0.432 nan 8.230 nan 0.000 0.453 188 V N 6.273 126.207 119.914 0.033 0.000 2.349 188 V HA 0.380 4.510 4.120 0.017 0.000 0.284 188 V C -0.420 175.681 176.094 0.012 0.000 1.014 188 V CA -0.703 61.633 62.300 0.060 0.000 0.826 188 V CB 1.493 33.403 31.823 0.145 0.000 1.009 188 V HN 0.493 nan 8.190 nan 0.000 0.431 189 V N 5.734 125.647 119.914 -0.002 0.000 2.370 189 V HA 0.589 4.719 4.120 0.017 0.000 0.283 189 V C -0.127 175.961 176.094 -0.010 0.000 1.023 189 V CA -0.455 61.829 62.300 -0.027 0.000 0.857 189 V CB 1.449 33.255 31.823 -0.028 0.000 0.985 189 V HN 1.131 nan 8.190 nan 0.000 0.443 190 N N 2.391 121.084 118.700 -0.012 0.000 2.494 190 N HA 0.643 5.393 4.740 0.017 0.000 0.270 190 N C -0.607 174.901 175.510 -0.003 0.000 1.285 190 N CA -0.705 52.341 53.050 -0.007 0.000 0.812 190 N CB 1.931 40.414 38.487 -0.008 0.000 1.557 190 N HN 0.541 nan 8.380 nan 0.000 0.487 191 S N -0.809 114.892 115.700 0.000 0.000 2.681 191 S HA 0.192 4.672 4.470 0.017 0.000 0.270 191 S C 0.404 175.003 174.600 -0.001 0.000 1.209 191 S CA -0.256 57.949 58.200 0.009 0.000 0.988 191 S CB 0.797 64.006 63.200 0.014 0.000 1.006 191 S HN 0.743 nan 8.310 nan 0.000 0.558 192 D N 0.157 120.559 120.400 0.004 0.000 2.310 192 D HA -0.014 4.636 4.640 0.017 0.000 0.212 192 D C 1.741 178.033 176.300 -0.014 0.000 0.965 192 D CA 1.189 55.186 54.000 -0.004 0.000 0.879 192 D CB -1.167 39.636 40.800 0.005 0.000 0.921 192 D HN 0.688 nan 8.370 nan 0.000 0.510 193 G N 0.321 109.114 108.800 -0.011 0.000 2.470 193 G HA2 -0.164 3.806 3.960 0.017 0.000 0.220 193 G HA3 -0.164 3.806 3.960 0.017 0.000 0.220 193 G C 1.453 176.336 174.900 -0.027 0.000 1.121 193 G CA 0.732 45.822 45.100 -0.017 0.000 0.766 193 G HN 0.317 nan 8.290 nan 0.000 0.553 194 L N 1.257 122.460 121.223 -0.033 0.000 2.022 194 L HA 0.057 4.407 4.340 0.017 0.000 0.204 194 L C 3.075 179.908 176.870 -0.062 0.000 1.076 194 L CA 2.547 57.359 54.840 -0.046 0.000 0.749 194 L CB -0.834 41.198 42.059 -0.046 0.000 0.903 194 L HN 0.242 nan 8.230 nan 0.000 0.439 195 T N -3.176 111.338 114.554 -0.068 0.000 3.085 195 T HA -0.023 4.337 4.350 0.017 0.000 0.263 195 T C 1.566 176.223 174.700 -0.071 0.000 1.127 195 T CA 0.813 62.857 62.100 -0.094 0.000 1.103 195 T CB -0.568 68.238 68.868 -0.103 0.000 0.921 195 T HN 0.262 nan 8.240 nan 0.000 0.510 196 N N 0.930 119.602 118.700 -0.046 0.000 2.354 196 N HA 0.127 4.877 4.740 0.017 0.000 0.179 196 N C 1.528 177.017 175.510 -0.036 0.000 1.021 196 N CA 0.768 53.797 53.050 -0.034 0.000 0.887 196 N CB -0.166 38.309 38.487 -0.020 0.000 0.974 196 N HN 0.347 nan 8.380 nan 0.000 0.437 197 M N -0.425 119.151 119.600 -0.040 0.000 2.545 197 M HA 0.189 4.679 4.480 0.017 0.000 0.264 197 M C -0.159 176.114 176.300 -0.046 0.000 1.155 197 M CA 0.306 55.585 55.300 -0.035 0.000 1.162 197 M CB -0.196 32.387 32.600 -0.028 0.000 1.330 197 M HN -0.095 nan 8.290 nan 0.000 0.479 198 L N 0.370 121.553 121.223 -0.067 0.000 2.346 198 L HA 0.364 4.715 4.340 0.017 0.000 0.274 198 L C 0.628 177.427 176.870 -0.118 0.000 1.007 198 L CA -0.530 54.259 54.840 -0.085 0.000 0.818 198 L CB 1.712 43.713 42.059 -0.097 0.000 1.284 198 L HN 0.155 nan 8.230 nan 0.000 0.424 199 S N 1.387 117.018 115.700 -0.115 0.000 2.614 199 S HA 0.228 4.708 4.470 0.017 0.000 0.265 199 S C 0.954 175.421 174.600 -0.222 0.000 1.303 199 S CA -0.458 57.656 58.200 -0.144 0.000 1.000 199 S CB 0.563 63.701 63.200 -0.102 0.000 0.935 199 S HN 0.586 nan 8.310 nan 0.000 0.551 200 N N 1.673 120.194 118.700 -0.297 0.000 2.069 200 N HA -0.111 4.639 4.740 0.017 0.000 0.191 200 N C 1.975 177.343 175.510 -0.237 0.000 1.031 200 N CA 1.833 54.599 53.050 -0.474 0.000 0.852 200 N CB -1.356 36.867 38.487 -0.440 0.000 1.018 200 N HN 0.831 nan 8.380 nan 0.000 0.423 201 A N 1.239 123.980 122.820 -0.131 0.000 1.933 201 A HA -0.139 4.191 4.320 0.017 0.000 0.218 201 A C 1.738 179.277 177.584 -0.075 0.000 1.175 201 A CA 1.511 53.506 52.037 -0.071 0.000 0.628 201 A CB -0.382 18.587 19.000 -0.053 0.000 0.814 201 A HN 0.129 nan 8.150 nan 0.000 0.444 202 D N 0.226 120.570 120.400 -0.093 0.000 2.123 202 D HA -0.151 4.499 4.640 0.017 0.000 0.196 202 D C 1.833 178.078 176.300 -0.091 0.000 0.992 202 D CA 1.345 55.295 54.000 -0.084 0.000 0.833 202 D CB -0.333 40.416 40.800 -0.084 0.000 0.954 202 D HN 0.560 nan 8.370 nan 0.000 0.455 203 I N 1.131 121.628 120.570 -0.121 0.000 2.202 203 I HA -0.216 3.964 4.170 0.017 0.000 0.242 203 I C 2.540 178.605 176.117 -0.086 0.000 1.091 203 I CA 0.940 62.173 61.300 -0.112 0.000 1.368 203 I CB -0.268 37.642 38.000 -0.149 0.000 1.058 203 I HN -0.090 nan 8.210 nan 0.000 0.410 204 A N 0.299 123.090 122.820 -0.050 0.000 1.940 204 A HA -0.230 4.100 4.320 0.017 0.000 0.219 204 A C 2.381 179.931 177.584 -0.057 0.000 1.176 204 A CA 2.540 54.564 52.037 -0.022 0.000 0.631 204 A CB -1.109 17.907 19.000 0.027 0.000 0.814 204 A HN 0.392 nan 8.150 nan 0.000 0.446 205 T N -0.584 113.936 114.554 -0.058 0.000 2.777 205 T HA -0.096 4.264 4.350 0.017 0.000 0.266 205 T C 1.864 176.518 174.700 -0.076 0.000 1.040 205 T CA 1.541 63.608 62.100 -0.056 0.000 1.141 205 T CB -0.325 68.514 68.868 -0.049 0.000 0.868 205 T HN 0.171 nan 8.240 nan 0.000 0.444 206 V N 1.496 121.353 119.914 -0.094 0.000 2.427 206 V HA -0.043 4.087 4.120 0.017 0.000 0.248 206 V C 2.253 178.253 176.094 -0.156 0.000 1.051 206 V CA 1.360 63.598 62.300 -0.105 0.000 1.048 206 V CB -0.535 31.229 31.823 -0.098 0.000 0.666 206 V HN 0.469 nan 8.190 nan 0.000 0.456 207 L N -0.727 120.354 121.223 -0.238 0.000 2.554 207 L HA -0.019 4.332 4.340 0.017 0.000 0.226 207 L C 2.313 178.987 176.870 -0.328 0.000 1.137 207 L CA 0.938 55.508 54.840 -0.450 0.000 0.863 207 L CB -0.534 41.033 42.059 -0.820 0.000 0.985 207 L HN 0.277 nan 8.230 nan 0.000 0.451 208 T N -0.744 113.723 114.554 -0.145 0.000 3.088 208 T HA 0.017 4.377 4.350 0.017 0.000 0.259 208 T C 1.019 175.706 174.700 -0.022 0.000 1.122 208 T CA 0.246 62.325 62.100 -0.036 0.000 1.095 208 T CB 0.025 68.887 68.868 -0.010 0.000 0.930 208 T HN 0.346 nan 8.240 nan 0.000 0.508 209 Q N 1.014 120.783 119.800 -0.050 0.000 2.500 209 Q HA 0.213 4.564 4.340 0.017 0.000 0.215 209 Q C -0.237 175.746 176.000 -0.029 0.000 1.062 209 Q CA 0.073 55.854 55.803 -0.036 0.000 0.996 209 Q CB 0.504 29.214 28.738 -0.047 0.000 1.239 209 Q HN 0.352 nan 8.270 nan 0.000 0.578 210 E N 1.265 121.451 120.200 -0.023 0.000 2.042 210 E HA 0.247 4.607 4.350 0.017 0.000 0.260 210 E C -0.948 175.633 176.600 -0.030 0.000 0.975 210 E CA -0.048 56.338 56.400 -0.024 0.000 0.799 210 E CB 0.624 30.317 29.700 -0.013 0.000 1.131 210 E HN 0.226 nan 8.360 nan 0.000 0.423 211 K N 0.436 120.810 120.400 -0.043 0.000 2.522 211 K HA 0.285 4.615 4.320 0.017 0.000 0.275 211 K C -0.288 176.281 176.600 -0.050 0.000 1.006 211 K CA -0.803 55.459 56.287 -0.041 0.000 0.890 211 K CB 1.890 34.364 32.500 -0.042 0.000 1.475 211 K HN 0.366 nan 8.250 nan 0.000 0.441 212 T N -1.005 113.526 114.554 -0.039 0.000 2.813 212 T HA 0.099 4.459 4.350 0.017 0.000 0.297 212 T C 1.193 175.871 174.700 -0.036 0.000 1.036 212 T CA -0.539 61.539 62.100 -0.037 0.000 1.044 212 T CB 0.554 69.410 68.868 -0.021 0.000 0.993 212 T HN 0.435 nan 8.240 nan 0.000 0.535 213 L N 0.783 121.993 121.223 -0.021 0.000 2.017 213 L HA -0.005 4.345 4.340 0.017 0.000 0.208 213 L C 2.181 179.050 176.870 -0.001 0.000 1.073 213 L CA 1.902 56.747 54.840 0.008 0.000 0.745 213 L CB -1.052 41.040 42.059 0.055 0.000 0.894 213 L HN 0.738 nan 8.230 nan 0.000 0.432 214 D N -0.329 120.069 120.400 -0.003 0.000 2.133 214 D HA -0.204 4.446 4.640 0.017 0.000 0.195 214 D C 1.800 178.087 176.300 -0.021 0.000 0.997 214 D CA 1.491 55.484 54.000 -0.012 0.000 0.840 214 D CB -0.189 40.605 40.800 -0.011 0.000 0.947 214 D HN 0.388 nan 8.370 nan 0.000 0.452 215 D N 0.013 120.399 120.400 -0.023 0.000 2.144 215 D HA -0.064 4.586 4.640 0.017 0.000 0.200 215 D C 1.947 178.226 176.300 -0.035 0.000 0.978 215 D CA 0.731 54.715 54.000 -0.027 0.000 0.833 215 D CB -0.037 40.747 40.800 -0.027 0.000 0.961 215 D HN 0.191 nan 8.370 nan 0.000 0.470 216 K N 0.260 120.633 120.400 -0.045 0.000 2.097 216 K HA -0.071 4.259 4.320 0.017 0.000 0.205 216 K C 1.854 178.420 176.600 -0.057 0.000 1.050 216 K CA 0.633 56.882 56.287 -0.064 0.000 0.938 216 K CB 0.043 32.485 32.500 -0.096 0.000 0.718 216 K HN -0.038 nan 8.250 nan 0.000 0.442 217 N N 0.869 119.544 118.700 -0.042 0.000 2.188 217 N HA -0.174 4.577 4.740 0.017 0.000 0.184 217 N C 1.816 177.304 175.510 -0.038 0.000 1.018 217 N CA 1.194 54.222 53.050 -0.036 0.000 0.858 217 N CB 0.042 38.513 38.487 -0.025 0.000 0.989 217 N HN 0.090 nan 8.380 nan 0.000 0.426 218 Q N 1.120 120.899 119.800 -0.035 0.000 2.084 218 Q HA -0.080 4.270 4.340 0.017 0.000 0.202 218 Q C 0.999 176.980 176.000 -0.032 0.000 0.978 218 Q CA 1.577 57.359 55.803 -0.033 0.000 0.844 218 Q CB -0.429 28.292 28.738 -0.029 0.000 0.898 218 Q HN 0.259 nan 8.270 nan 0.000 0.426 219 D N -0.529 119.852 120.400 -0.032 0.000 2.178 219 D HA -0.104 4.546 4.640 0.017 0.000 0.202 219 D C 1.765 178.048 176.300 -0.028 0.000 0.974 219 D CA 0.697 54.682 54.000 -0.025 0.000 0.841 219 D CB -0.054 40.726 40.800 -0.032 0.000 0.953 219 D HN 0.297 nan 8.370 nan 0.000 0.478 220 L N 0.361 121.559 121.223 -0.041 0.000 2.056 220 L HA -0.129 4.221 4.340 0.017 0.000 0.207 220 L C 2.367 179.213 176.870 -0.040 0.000 1.078 220 L CA 0.801 55.614 54.840 -0.044 0.000 0.749 220 L CB -0.373 41.655 42.059 -0.051 0.000 0.901 220 L HN 0.117 nan 8.230 nan 0.000 0.433 221 I N -3.610 116.935 120.570 -0.042 0.000 2.500 221 I HA -0.089 4.091 4.170 0.017 0.000 0.252 221 I C 2.206 178.286 176.117 -0.061 0.000 1.142 221 I CA 1.268 62.539 61.300 -0.048 0.000 1.451 221 I CB -0.953 37.018 38.000 -0.048 0.000 1.093 221 I HN -0.070 nan 8.210 nan 0.000 0.430 222 T N 1.642 116.161 114.554 -0.058 0.000 2.708 222 T HA -0.129 4.231 4.350 0.017 0.000 0.266 222 T C 1.823 176.488 174.700 -0.058 0.000 1.037 222 T CA 2.144 64.191 62.100 -0.089 0.000 1.146 222 T CB -0.501 68.348 68.868 -0.032 0.000 0.865 222 T HN 0.352 nan 8.240 nan 0.000 0.435 223 L N 1.397 122.639 121.223 0.032 0.000 2.046 223 L HA 0.051 4.401 4.340 0.017 0.000 0.208 223 L C 2.580 179.470 176.870 0.034 0.000 1.077 223 L CA 1.821 56.707 54.840 0.078 0.000 0.747 223 L CB -1.049 41.029 42.059 0.031 0.000 0.896 223 L HN 0.241 nan 8.230 nan 0.000 0.432 224 A N -0.775 122.036 122.820 -0.014 0.000 1.969 224 A HA -0.185 4.145 4.320 0.017 0.000 0.218 224 A C 2.084 179.650 177.584 -0.031 0.000 1.169 224 A CA 1.675 53.698 52.037 -0.025 0.000 0.635 224 A CB -0.656 18.322 19.000 -0.037 0.000 0.810 224 A HN 0.587 nan 8.150 nan 0.000 0.445 225 N N -0.577 118.082 118.700 -0.068 0.000 2.142 225 N HA -0.121 4.629 4.740 0.017 0.000 0.186 225 N C 1.567 177.025 175.510 -0.087 0.000 1.023 225 N CA 1.278 54.266 53.050 -0.104 0.000 0.852 225 N CB -0.566 37.817 38.487 -0.173 0.000 0.998 225 N HN 0.562 nan 8.380 nan 0.000 0.424 226 H N 1.038 120.094 119.070 -0.024 0.000 2.387 226 H HA 0.078 4.644 4.556 0.016 0.000 0.299 226 H C 1.633 176.947 175.328 -0.023 0.000 1.090 226 H CA 0.922 56.957 56.048 -0.023 0.000 1.332 226 H CB 0.226 29.973 29.762 -0.025 0.000 1.386 226 H HN 0.086 nan 8.280 nan 0.000 0.516 227 R N -0.354 120.204 120.500 0.096 0.000 2.285 227 R HA -0.001 4.349 4.340 0.017 0.000 0.213 227 R C 1.486 177.797 176.300 0.018 0.000 1.068 227 R CA 0.824 56.947 56.100 0.039 0.000 1.004 227 R CB 0.103 30.411 30.300 0.013 0.000 0.873 227 R HN 0.558 nan 8.270 nan 0.000 0.467 228 G N -2.085 106.722 108.800 0.012 0.000 3.611 228 G HA2 -0.129 3.841 3.960 0.017 0.000 0.217 228 G HA3 -0.129 3.841 3.960 0.017 0.000 0.217 228 G C 0.631 175.524 174.900 -0.012 0.000 1.023 228 G CA 0.067 45.168 45.100 0.001 0.000 0.887 228 G HN 0.373 nan 8.290 nan 0.000 0.420 229 G N 0.749 109.537 108.800 -0.019 0.000 2.283 229 G HA2 -0.259 3.711 3.960 0.017 0.000 0.280 229 G HA3 -0.259 3.711 3.960 0.017 0.000 0.280 229 G C 1.124 176.013 174.900 -0.019 0.000 1.029 229 G CA 0.829 45.913 45.100 -0.027 0.000 0.840 229 G HN 1.195 nan 8.290 nan 0.000 0.505 230 L N -1.136 120.079 121.223 -0.013 0.000 2.549 230 L HA 0.183 4.533 4.340 0.017 0.000 0.229 230 L C 1.081 177.947 176.870 -0.007 0.000 1.158 230 L CA 1.074 55.909 54.840 -0.009 0.000 0.842 230 L CB -0.142 41.913 42.059 -0.007 0.000 0.952 230 L HN 0.381 nan 8.230 nan 0.000 0.452 231 D N -1.321 119.074 120.400 -0.009 0.000 2.583 231 D HA 0.193 4.843 4.640 0.017 0.000 0.248 231 D C -0.772 175.524 176.300 -0.007 0.000 1.209 231 D CA -0.769 53.228 54.000 -0.005 0.000 0.848 231 D CB 1.018 41.816 40.800 -0.003 0.000 1.431 231 D HN -0.100 nan 8.370 nan 0.000 0.436 232 N N 0.456 119.155 118.700 -0.002 0.000 2.412 232 N HA 0.261 5.011 4.740 0.017 0.000 0.258 232 N C -0.385 175.121 175.510 -0.007 0.000 1.236 232 N CA 0.270 53.319 53.050 -0.002 0.000 0.882 232 N CB 0.720 39.212 38.487 0.009 0.000 1.066 232 N HN 0.255 nan 8.380 nan 0.000 0.465 233 I N 1.174 121.735 120.570 -0.016 0.000 2.404 233 I HA 0.361 4.542 4.170 0.017 0.000 0.293 233 I C -0.227 175.876 176.117 -0.024 0.000 0.992 233 I CA -0.511 60.776 61.300 -0.021 0.000 1.149 233 I CB 1.929 39.911 38.000 -0.030 0.000 1.315 233 I HN 0.355 nan 8.210 nan 0.000 0.446 234 T N 4.925 119.466 114.554 -0.022 0.000 3.237 234 T HA 0.526 4.886 4.350 0.017 0.000 0.319 234 T C -0.854 173.832 174.700 -0.024 0.000 1.037 234 T CA -0.480 61.604 62.100 -0.027 0.000 1.048 234 T CB 1.839 70.696 68.868 -0.018 0.000 1.081 234 T HN 0.246 nan 8.240 nan 0.000 0.455 235 V N 2.006 121.902 119.914 -0.031 0.000 2.686 235 V HA 0.877 5.007 4.120 0.017 0.000 0.306 235 V C -0.291 175.789 176.094 -0.022 0.000 1.065 235 V CA -1.049 61.237 62.300 -0.022 0.000 0.894 235 V CB 1.885 33.696 31.823 -0.021 0.000 1.004 235 V HN 1.067 nan 8.190 nan 0.000 0.424 236 A N 5.595 128.408 122.820 -0.012 0.000 2.288 236 A HA 0.912 5.242 4.320 0.017 0.000 0.320 236 A C -0.903 176.692 177.584 0.018 0.000 1.217 236 A CA -0.438 51.595 52.037 -0.006 0.000 0.840 236 A CB 0.669 19.662 19.000 -0.011 0.000 1.179 236 A HN 0.810 nan 8.150 nan 0.000 0.504 237 L N 2.855 124.100 121.223 0.036 0.000 2.341 237 L HA 0.609 4.960 4.340 0.017 0.000 0.278 237 L C -0.899 176.033 176.870 0.104 0.000 1.005 237 L CA -0.903 53.989 54.840 0.086 0.000 0.818 237 L CB 2.124 44.245 42.059 0.104 0.000 1.259 237 L HN 0.428 nan 8.230 nan 0.000 0.418 238 V N 2.556 122.546 119.914 0.127 0.000 2.444 238 V HA 0.313 4.443 4.120 0.017 0.000 0.294 238 V C -1.037 175.143 176.094 0.143 0.000 1.022 238 V CA -0.731 61.632 62.300 0.105 0.000 0.850 238 V CB 1.549 33.400 31.823 0.046 0.000 0.992 238 V HN 0.478 nan 8.190 nan 0.000 0.426 239 Y N 4.823 125.111 120.300 -0.020 0.000 2.330 239 Y HA 0.668 5.217 4.550 -0.002 0.000 0.336 239 Y C -0.287 175.518 175.900 -0.158 0.000 1.036 239 Y CA -0.978 57.015 58.100 -0.180 0.000 1.125 239 Y CB 1.872 40.237 38.460 -0.158 0.000 1.194 239 Y HN 0.404 nan 8.280 nan 0.000 0.469 240 V N 6.930 126.307 119.914 -0.896 0.000 2.334 240 V HA 0.205 4.336 4.120 0.017 0.000 0.267 240 V C -0.135 175.424 176.094 -0.891 0.000 1.040 240 V CA -0.774 61.132 62.300 -0.657 0.000 0.866 240 V CB 0.422 32.010 31.823 -0.392 0.000 1.019 240 V HN 0.775 nan 8.190 nan 0.000 0.468 241 E N 2.551 122.400 120.200 -0.585 0.000 2.383 241 E HA 0.321 4.681 4.350 0.017 0.000 0.264 241 E C -0.009 176.458 176.600 -0.222 0.000 1.050 241 E CA -0.154 56.019 56.400 -0.379 0.000 0.896 241 E CB 0.902 30.532 29.700 -0.117 0.000 0.982 241 E HN 0.703 nan 8.360 nan 0.000 0.424 242 S N 0.000 115.632 115.700 -0.114 0.000 2.498 242 S HA 0.000 4.480 4.470 0.017 0.000 0.327 242 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 242 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 242 S HN 0.000 nan 8.310 nan 0.000 0.517