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 1m4s_1_D DATA FIRST_RESID 1 DATA SEQUENCE STPSIVIASA ARTAVGSFNG AFANTPAHEL GATVISAVLE RAGVAAGEVN DATA SEQUENCE EVILGQVLPA GEGQNPARQA AMKAGVPQEA TAWGMNQLXG SGLRAVALGM DATA SEQUENCE QQIATGDASI IVAGGMESMS MAPHCAHLRG GVKMGDFKMI DTMIKDGLTD DATA SEQUENCE AFYGYHMGTT AENVAKQWQL SRDEQDAFAV ASQNKAEAAQ KDGRFKDEIV DATA SEQUENCE PFIVKGRKGD ITVDADEYIR HGATLDSMAK LRPAFDKEGT VTAGNASGLN DATA SEQUENCE DGAAAALLMS EAEASRRGIQ PLGRIVSWAT VGVDPKVMGT GPIPASRKAL DATA SEQUENCE ERAGWKIGDL DLVEANEAFA AQACAVNKDL GWDPSIVNVN GGAIAIGHPI DATA SEQUENCE GASGARILNT LLFEMKRRGA RKGLATLCIG GGMGVAMCIE SL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.609 174.600 0.015 0.000 1.055 1 S CA 0.000 58.209 58.200 0.014 0.000 1.107 1 S CB 0.000 63.208 63.200 0.014 0.000 0.593 2 T N 2.987 117.551 114.554 0.017 0.000 2.921 2 T HA 0.558 4.908 4.350 -0.000 0.000 0.297 2 T C -2.928 171.785 174.700 0.021 0.000 1.013 2 T CA -1.158 60.953 62.100 0.019 0.000 0.990 2 T CB 1.439 70.318 68.868 0.019 0.000 1.023 2 T HN 0.372 nan 8.240 nan 0.000 0.447 3 P HA 0.060 nan 4.420 nan 0.000 0.247 3 P C -0.603 176.713 177.300 0.027 0.000 1.141 3 P CA 0.281 63.396 63.100 0.025 0.000 0.858 3 P CB -0.139 31.579 31.700 0.031 0.000 0.804 4 S N 4.927 120.641 115.700 0.024 0.000 2.516 4 S HA 0.369 4.839 4.470 -0.000 0.000 0.268 4 S C -0.228 174.385 174.600 0.022 0.000 1.251 4 S CA -0.813 57.402 58.200 0.025 0.000 1.153 4 S CB -0.285 62.931 63.200 0.026 0.000 1.009 4 S HN 0.056 nan 8.310 nan 0.000 0.479 5 I N 5.569 126.152 120.570 0.022 0.000 2.353 5 I HA 0.409 4.579 4.170 -0.000 0.000 0.293 5 I C 0.527 176.650 176.117 0.012 0.000 0.992 5 I CA -0.877 60.432 61.300 0.014 0.000 1.268 5 I CB 0.962 38.969 38.000 0.011 0.000 1.387 5 I HN 0.532 nan 8.210 nan 0.000 0.478 6 V N 4.964 124.881 119.914 0.006 0.000 2.994 6 V HA 0.646 4.766 4.120 -0.000 0.000 0.318 6 V C -0.157 175.930 176.094 -0.011 0.000 1.085 6 V CA -0.873 61.427 62.300 0.000 0.000 0.998 6 V CB 2.281 34.104 31.823 0.001 0.000 1.063 6 V HN 0.459 nan 8.190 nan 0.000 0.447 7 I N 2.767 123.324 120.570 -0.022 0.000 2.307 7 I HA 0.483 4.652 4.170 -0.000 0.000 0.287 7 I C 1.417 177.509 176.117 -0.040 0.000 1.054 7 I CA -0.018 61.261 61.300 -0.036 0.000 1.218 7 I CB 1.201 39.169 38.000 -0.052 0.000 1.398 7 I HN 0.904 nan 8.210 nan 0.000 0.475 8 A N 4.733 127.538 122.820 -0.025 0.000 1.858 8 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 8 A C 1.204 178.775 177.584 -0.022 0.000 1.190 8 A CA 1.797 53.823 52.037 -0.018 0.000 0.617 8 A CB -0.195 18.802 19.000 -0.005 0.000 0.827 8 A HN 0.681 nan 8.150 nan 0.000 0.443 9 S N -3.404 112.287 115.700 -0.015 0.000 2.732 9 S HA 0.823 5.292 4.470 -0.000 0.000 0.293 9 S C -0.635 173.971 174.600 0.010 0.000 1.159 9 S CA -0.139 58.064 58.200 0.005 0.000 0.847 9 S CB 1.544 64.772 63.200 0.046 0.000 1.169 9 S HN 1.704 nan 8.310 nan 0.000 0.501 10 A N -0.263 122.615 122.820 0.098 0.000 2.594 10 A HA 0.977 5.297 4.320 -0.000 0.000 0.295 10 A C -0.860 176.917 177.584 0.322 0.000 1.071 10 A CA -0.419 51.719 52.037 0.168 0.000 0.685 10 A CB 1.067 20.131 19.000 0.108 0.000 1.285 10 A HN 2.252 nan 8.150 nan 0.000 0.405 11 A N 1.207 124.146 122.820 0.198 0.000 2.577 11 A HA 0.838 5.158 4.320 -0.000 0.000 0.297 11 A C -0.671 176.951 177.584 0.063 0.000 1.060 11 A CA -0.432 51.679 52.037 0.125 0.000 0.697 11 A CB 1.214 20.261 19.000 0.078 0.000 1.281 11 A HN 1.671 nan 8.150 nan 0.000 0.402 12 R N 0.053 120.568 120.500 0.025 0.000 2.837 12 R HA 0.830 5.170 4.340 -0.000 0.000 0.271 12 R C 0.081 176.373 176.300 -0.014 0.000 0.993 12 R CA -0.076 56.022 56.100 -0.004 0.000 0.931 12 R CB 1.256 31.552 30.300 -0.006 0.000 1.206 12 R HN 0.840 nan 8.270 nan 0.000 0.474 13 T N -1.098 113.435 114.554 -0.036 0.000 2.754 13 T HA 0.487 4.837 4.350 -0.000 0.000 0.286 13 T C 0.728 175.446 174.700 0.030 0.000 0.997 13 T CA -0.351 61.743 62.100 -0.011 0.000 0.982 13 T CB 0.797 69.564 68.868 -0.168 0.000 1.027 13 T HN 0.751 nan 8.240 nan 0.000 0.529 14 A N 0.748 123.641 122.820 0.122 0.000 2.406 14 A HA 0.530 4.850 4.320 -0.000 0.000 0.243 14 A C 0.224 177.929 177.584 0.201 0.000 1.082 14 A CA -0.719 51.389 52.037 0.118 0.000 0.786 14 A CB -0.047 19.034 19.000 0.134 0.000 1.029 14 A HN 0.838 nan 8.150 nan 0.000 0.495 15 V N 1.726 121.699 119.914 0.099 0.000 2.432 15 V HA 0.506 4.626 4.120 -0.000 0.000 0.275 15 V C 1.115 177.265 176.094 0.093 0.000 1.043 15 V CA 0.187 62.554 62.300 0.112 0.000 0.925 15 V CB 0.962 32.799 31.823 0.023 0.000 0.985 15 V HN 1.119 nan 8.190 nan 0.000 0.466 16 G N 3.394 112.267 108.800 0.121 0.000 2.477 16 G HA2 0.481 4.441 3.960 -0.000 0.000 0.304 16 G HA3 0.481 4.441 3.960 -0.000 0.000 0.304 16 G C -0.053 174.827 174.900 -0.034 0.000 1.175 16 G CA -0.387 44.652 45.100 -0.100 0.000 0.907 16 G HN 0.673 nan 8.290 nan 0.000 0.509 17 S N -0.456 115.225 115.700 -0.032 0.000 2.617 17 S HA 0.298 4.768 4.470 -0.000 0.000 0.269 17 S C -0.228 174.409 174.600 0.060 0.000 1.292 17 S CA -0.446 57.768 58.200 0.025 0.000 1.010 17 S CB 1.014 64.298 63.200 0.140 0.000 0.944 17 S HN 0.424 nan 8.310 nan 0.000 0.536 18 F N 3.283 123.175 119.950 -0.098 0.000 2.602 18 F HA 0.036 4.563 4.527 -0.000 0.000 0.385 18 F C 1.120 176.909 175.800 -0.018 0.000 1.063 18 F CA -0.329 57.637 58.000 -0.057 0.000 1.233 18 F CB -0.670 38.300 39.000 -0.050 0.000 1.067 18 F HN 0.637 nan 8.300 nan 0.000 0.564 19 N N 3.129 121.570 118.700 -0.432 0.000 2.716 19 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 19 N C 0.384 175.803 175.510 -0.153 0.000 1.033 19 N CA 0.866 53.707 53.050 -0.349 0.000 0.727 19 N CB -1.131 37.073 38.487 -0.471 0.000 0.950 19 N HN 0.854 nan 8.380 nan 0.000 0.541 20 G N -0.265 108.473 108.800 -0.104 0.000 3.345 20 G HA2 0.574 4.533 3.960 -0.000 0.000 0.202 20 G HA3 0.574 4.533 3.960 -0.000 0.000 0.202 20 G C 1.061 175.879 174.900 -0.137 0.000 1.740 20 G CA 0.525 45.568 45.100 -0.095 0.000 0.806 20 G HN 0.294 nan 8.290 nan 0.000 0.718 21 A N -0.299 122.365 122.820 -0.260 0.000 1.877 21 A HA 0.186 4.506 4.320 -0.000 0.000 0.216 21 A C 1.475 178.899 177.584 -0.265 0.000 1.186 21 A CA 1.278 53.085 52.037 -0.382 0.000 0.620 21 A CB -0.492 18.067 19.000 -0.735 0.000 0.822 21 A HN 0.341 nan 8.150 nan 0.000 0.443 22 F N -0.273 119.659 119.950 -0.030 0.000 2.819 22 F HA 0.513 5.040 4.527 -0.000 0.000 0.294 22 F C 1.872 177.633 175.800 -0.065 0.000 1.166 22 F CA -0.748 57.215 58.000 -0.061 0.000 1.374 22 F CB -0.982 37.932 39.000 -0.143 0.000 0.956 22 F HN 0.233 nan 8.300 nan 0.000 0.509 23 A N 0.529 123.380 122.820 0.053 0.000 1.877 23 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 23 A C 1.714 179.293 177.584 -0.008 0.000 1.186 23 A CA 1.550 53.572 52.037 -0.024 0.000 0.620 23 A CB -0.333 18.627 19.000 -0.067 0.000 0.822 23 A HN 0.380 nan 8.150 nan 0.000 0.443 24 N N 0.125 118.841 118.700 0.026 0.000 2.458 24 N HA 0.102 4.842 4.740 -0.000 0.000 0.274 24 N C -1.035 174.504 175.510 0.048 0.000 1.242 24 N CA 0.106 53.172 53.050 0.027 0.000 0.904 24 N CB 0.804 39.304 38.487 0.021 0.000 1.206 24 N HN 0.182 nan 8.380 nan 0.000 0.510 25 T N 2.305 116.892 114.554 0.055 0.000 2.756 25 T HA 0.313 4.663 4.350 -0.000 0.000 0.290 25 T C -2.494 172.165 174.700 -0.069 0.000 0.985 25 T CA -1.356 60.755 62.100 0.018 0.000 0.955 25 T CB 1.900 70.782 68.868 0.023 0.000 0.930 25 T HN -0.022 nan 8.240 nan 0.000 0.451 26 P HA 0.121 nan 4.420 nan 0.000 0.264 26 P C 0.669 177.847 177.300 -0.203 0.000 1.183 26 P CA -0.100 62.939 63.100 -0.102 0.000 0.763 26 P CB 0.473 32.109 31.700 -0.106 0.000 0.807 27 A N 4.096 126.854 122.820 -0.103 0.000 1.948 27 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 27 A C 1.936 179.436 177.584 -0.141 0.000 1.177 27 A CA 1.951 53.908 52.037 -0.132 0.000 0.636 27 A CB -1.565 17.401 19.000 -0.057 0.000 0.815 27 A HN 0.802 nan 8.150 nan 0.000 0.449 28 H N -1.216 117.805 119.070 -0.080 0.000 2.462 28 H HA 0.045 4.601 4.556 -0.000 0.000 0.292 28 H C 1.546 176.850 175.328 -0.041 0.000 1.049 28 H CA 1.247 57.260 56.048 -0.058 0.000 1.334 28 H CB -0.385 29.358 29.762 -0.032 0.000 1.404 28 H HN 0.630 nan 8.280 nan 0.000 0.544 29 E N 0.984 120.794 120.200 -0.649 0.000 2.077 29 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 29 E C 2.550 179.085 176.600 -0.108 0.000 0.989 29 E CA 0.953 57.173 56.400 -0.301 0.000 0.800 29 E CB 0.106 29.675 29.700 -0.219 0.000 0.746 29 E HN 0.436 nan 8.360 nan 0.000 0.452 30 L N 0.060 121.052 121.223 -0.385 0.000 2.141 30 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 30 L C 2.484 179.203 176.870 -0.251 0.000 1.094 30 L CA 1.113 55.610 54.840 -0.572 0.000 0.763 30 L CB -0.420 41.183 42.059 -0.759 0.000 0.908 30 L HN 0.210 nan 8.230 nan 0.000 0.437 31 G N -0.851 107.854 108.800 -0.158 0.000 2.511 31 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.217 31 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.217 31 G C 1.762 176.645 174.900 -0.028 0.000 1.133 31 G CA 0.626 45.677 45.100 -0.083 0.000 0.792 31 G HN 0.420 nan 8.290 nan 0.000 0.539 32 A N 0.601 123.421 122.820 0.001 0.000 1.873 32 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 32 A C 2.494 180.101 177.584 0.039 0.000 1.186 32 A CA 2.339 54.397 52.037 0.034 0.000 0.616 32 A CB -0.889 18.144 19.000 0.056 0.000 0.823 32 A HN 0.246 nan 8.150 nan 0.000 0.442 33 T N -0.020 114.577 114.554 0.073 0.000 2.821 33 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 33 T C 1.965 176.694 174.700 0.047 0.000 1.046 33 T CA 1.853 64.007 62.100 0.090 0.000 1.139 33 T CB -0.577 68.439 68.868 0.246 0.000 0.871 33 T HN 0.605 nan 8.240 nan 0.000 0.454 34 V N -0.289 119.635 119.914 0.018 0.000 2.548 34 V HA 0.038 4.158 4.120 -0.000 0.000 0.249 34 V C 2.166 178.263 176.094 0.006 0.000 1.055 34 V CA 1.105 63.408 62.300 0.006 0.000 1.065 34 V CB -0.946 30.865 31.823 -0.020 0.000 0.681 34 V HN 0.444 nan 8.190 nan 0.000 0.462 35 I N 1.205 121.775 120.570 0.001 0.000 2.252 35 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 35 I C 2.761 178.883 176.117 0.009 0.000 1.102 35 I CA 1.822 63.121 61.300 -0.001 0.000 1.385 35 I CB -0.370 37.627 38.000 -0.005 0.000 1.064 35 I HN 0.292 nan 8.210 nan 0.000 0.414 36 S N 0.685 116.394 115.700 0.014 0.000 2.383 36 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 36 S C 2.202 176.813 174.600 0.019 0.000 1.026 36 S CA 1.250 59.459 58.200 0.014 0.000 0.981 36 S CB -0.276 62.931 63.200 0.013 0.000 0.818 36 S HN 0.538 nan 8.310 nan 0.000 0.472 37 A N 1.485 124.319 122.820 0.023 0.000 1.929 37 A HA 0.005 4.324 4.320 -0.000 0.000 0.216 37 A C 2.423 180.032 177.584 0.041 0.000 1.176 37 A CA 1.397 53.453 52.037 0.031 0.000 0.628 37 A CB -0.900 18.120 19.000 0.033 0.000 0.816 37 A HN 0.489 nan 8.150 nan 0.000 0.444 38 V N -1.669 118.268 119.914 0.038 0.000 2.358 38 V HA -0.179 3.940 4.120 -0.000 0.000 0.246 38 V C 2.234 178.348 176.094 0.033 0.000 1.047 38 V CA 1.901 64.227 62.300 0.043 0.000 1.035 38 V CB -1.100 30.740 31.823 0.029 0.000 0.658 38 V HN 0.417 nan 8.190 nan 0.000 0.452 39 L N -0.107 121.129 121.223 0.023 0.000 2.191 39 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 39 L C 2.812 179.695 176.870 0.021 0.000 1.103 39 L CA 1.885 56.736 54.840 0.018 0.000 0.769 39 L CB -0.574 41.493 42.059 0.013 0.000 0.908 39 L HN 0.432 nan 8.230 nan 0.000 0.438 40 E N -0.160 120.055 120.200 0.025 0.000 2.086 40 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 40 E C 2.278 178.896 176.600 0.031 0.000 0.975 40 E CA 0.410 56.825 56.400 0.024 0.000 0.813 40 E CB 0.176 29.889 29.700 0.022 0.000 0.768 40 E HN 0.384 nan 8.360 nan 0.000 0.457 41 R N 0.357 120.883 120.500 0.044 0.000 2.189 41 R HA 0.009 4.349 4.340 -0.000 0.000 0.218 41 R C 2.057 178.386 176.300 0.049 0.000 1.074 41 R CA 0.960 57.095 56.100 0.058 0.000 0.991 41 R CB -0.012 30.344 30.300 0.093 0.000 0.883 41 R HN 0.055 nan 8.270 nan 0.000 0.457 42 A N 0.024 122.867 122.820 0.038 0.000 1.935 42 A HA 0.218 4.538 4.320 -0.000 0.000 0.214 42 A C 1.523 179.120 177.584 0.021 0.000 1.178 42 A CA 0.967 53.020 52.037 0.027 0.000 0.640 42 A CB -0.122 18.891 19.000 0.020 0.000 0.825 42 A HN 0.382 nan 8.150 nan 0.000 0.447 43 G N -1.516 107.296 108.800 0.021 0.000 2.164 43 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.212 43 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.212 43 G C -0.166 174.742 174.900 0.013 0.000 1.031 43 G CA 0.003 45.112 45.100 0.016 0.000 0.730 43 G HN 0.943 nan 8.290 nan 0.000 0.501 44 V N 0.587 120.509 119.914 0.014 0.000 2.409 44 V HA 0.803 4.923 4.120 -0.000 0.000 0.291 44 V C 0.841 176.942 176.094 0.011 0.000 1.020 44 V CA -0.449 61.857 62.300 0.011 0.000 0.848 44 V CB 1.470 33.299 31.823 0.011 0.000 0.990 44 V HN 1.176 nan 8.190 nan 0.000 0.430 45 A N 3.720 126.546 122.820 0.010 0.000 2.407 45 A HA 0.625 4.945 4.320 -0.000 0.000 0.248 45 A C 1.566 179.155 177.584 0.009 0.000 1.082 45 A CA 0.378 52.420 52.037 0.009 0.000 0.785 45 A CB 0.566 19.571 19.000 0.008 0.000 1.020 45 A HN 1.378 nan 8.150 nan 0.000 0.489 46 A N 2.168 124.993 122.820 0.009 0.000 2.024 46 A HA 0.031 4.351 4.320 -0.000 0.000 0.220 46 A C 2.115 179.705 177.584 0.009 0.000 1.164 46 A CA 2.197 54.239 52.037 0.009 0.000 0.643 46 A CB -1.021 17.984 19.000 0.009 0.000 0.806 46 A HN 1.419 nan 8.150 nan 0.000 0.451 47 G N -0.586 108.219 108.800 0.009 0.000 2.471 47 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.219 47 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.219 47 G C 1.252 176.158 174.900 0.010 0.000 1.125 47 G CA 0.779 45.885 45.100 0.010 0.000 0.775 47 G HN 0.698 nan 8.290 nan 0.000 0.548 48 E N -0.160 120.046 120.200 0.010 0.000 2.481 48 E HA 0.083 4.433 4.350 -0.000 0.000 0.195 48 E C 0.146 176.753 176.600 0.011 0.000 1.047 48 E CA -0.327 56.079 56.400 0.010 0.000 0.867 48 E CB 0.497 30.203 29.700 0.009 0.000 0.858 48 E HN 0.183 nan 8.360 nan 0.000 0.513 49 V N 2.599 122.519 119.914 0.011 0.000 2.470 49 V HA -0.038 4.082 4.120 -0.000 0.000 0.276 49 V C 0.871 176.975 176.094 0.017 0.000 1.040 49 V CA 0.290 62.597 62.300 0.011 0.000 1.008 49 V CB 0.865 32.693 31.823 0.008 0.000 0.990 49 V HN 0.197 nan 8.190 nan 0.000 0.477 50 N N 3.297 122.010 118.700 0.022 0.000 2.173 50 N HA 0.000 4.740 4.740 -0.000 0.000 0.184 50 N C 0.546 176.084 175.510 0.046 0.000 1.025 50 N CA 0.758 53.827 53.050 0.032 0.000 0.852 50 N CB 0.367 38.875 38.487 0.035 0.000 0.998 50 N HN 0.817 nan 8.380 nan 0.000 0.427 51 E N -0.337 119.891 120.200 0.047 0.000 2.392 51 E HA 0.389 4.738 4.350 -0.000 0.000 0.279 51 E C -1.938 174.670 176.600 0.012 0.000 0.964 51 E CA -0.570 55.872 56.400 0.070 0.000 0.777 51 E CB 2.013 31.803 29.700 0.150 0.000 1.249 51 E HN -0.269 nan 8.360 nan 0.000 0.449 52 V N 4.579 124.479 119.914 -0.024 0.000 2.407 52 V HA 0.436 4.556 4.120 -0.000 0.000 0.291 52 V C -0.486 175.434 176.094 -0.290 0.000 1.018 52 V CA -0.511 61.722 62.300 -0.112 0.000 0.842 52 V CB 1.144 32.924 31.823 -0.071 0.000 0.996 52 V HN 0.512 nan 8.190 nan 0.000 0.426 53 I N 6.425 126.744 120.570 -0.419 0.000 2.355 53 I HA 0.523 4.693 4.170 -0.000 0.000 0.288 53 I C -0.665 175.147 176.117 -0.508 0.000 0.999 53 I CA -0.274 60.553 61.300 -0.790 0.000 1.163 53 I CB 1.411 38.837 38.000 -0.957 0.000 1.316 53 I HN 0.335 nan 8.210 nan 0.000 0.454 54 L N 5.623 126.577 121.223 -0.448 0.000 2.376 54 L HA 0.597 4.937 4.340 -0.000 0.000 0.275 54 L C 0.557 177.291 176.870 -0.227 0.000 0.987 54 L CA -0.621 54.059 54.840 -0.266 0.000 0.828 54 L CB 1.962 43.919 42.059 -0.171 0.000 1.249 54 L HN 0.695 nan 8.230 nan 0.000 0.409 55 G N 2.147 110.838 108.800 -0.182 0.000 2.406 55 G HA2 0.387 4.347 3.960 -0.000 0.000 0.251 55 G HA3 0.387 4.347 3.960 -0.000 0.000 0.251 55 G C -0.776 174.071 174.900 -0.088 0.000 1.271 55 G CA 0.026 45.054 45.100 -0.121 0.000 0.859 55 G HN 0.614 nan 8.290 nan 0.000 0.540 56 Q N 1.942 121.705 119.800 -0.061 0.000 2.364 56 Q HA 0.230 4.570 4.340 -0.000 0.000 0.251 56 Q C -0.459 175.519 176.000 -0.036 0.000 0.927 56 Q CA -0.700 55.072 55.803 -0.051 0.000 0.924 56 Q CB 1.915 30.626 28.738 -0.045 0.000 1.419 56 Q HN 0.310 nan 8.270 nan 0.000 0.427 57 V N 3.972 123.860 119.914 -0.044 0.000 2.725 57 V HA 0.058 4.178 4.120 -0.000 0.000 0.247 57 V C 0.767 176.841 176.094 -0.033 0.000 1.058 57 V CA 0.828 63.105 62.300 -0.039 0.000 1.080 57 V CB 0.185 31.974 31.823 -0.056 0.000 0.713 57 V HN 0.664 nan 8.190 nan 0.000 0.465 58 L N 2.174 123.377 121.223 -0.033 0.000 2.679 58 L HA 0.319 4.659 4.340 -0.000 0.000 0.238 58 L C -1.717 175.148 176.870 -0.009 0.000 1.330 58 L CA -0.734 54.093 54.840 -0.023 0.000 0.935 58 L CB 1.092 43.136 42.059 -0.026 0.000 1.243 58 L HN 0.163 nan 8.230 nan 0.000 0.484 59 P HA 0.038 nan 4.420 nan 0.000 0.255 59 P C 0.727 178.033 177.300 0.011 0.000 1.248 59 P CA 0.087 63.189 63.100 0.005 0.000 0.807 59 P CB 0.390 32.091 31.700 0.003 0.000 1.150 60 A N 0.918 123.744 122.820 0.010 0.000 2.573 60 A HA 0.330 4.650 4.320 -0.000 0.000 0.250 60 A C 1.631 179.229 177.584 0.024 0.000 1.049 60 A CA 0.935 52.981 52.037 0.016 0.000 0.767 60 A CB -1.353 17.657 19.000 0.016 0.000 0.965 60 A HN 0.406 nan 8.150 nan 0.000 0.514 61 G N 1.567 110.381 108.800 0.023 0.000 2.184 61 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 61 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 61 G C 0.722 175.637 174.900 0.026 0.000 0.975 61 G CA 0.853 45.969 45.100 0.027 0.000 0.642 61 G HN 0.922 nan 8.290 nan 0.000 0.536 62 E N 0.351 120.565 120.200 0.023 0.000 2.478 62 E HA 0.406 4.756 4.350 -0.000 0.000 0.194 62 E C 1.393 177.984 176.600 -0.014 0.000 1.045 62 E CA 0.976 57.393 56.400 0.029 0.000 0.868 62 E CB -0.120 29.608 29.700 0.048 0.000 0.885 62 E HN 1.673 nan 8.360 nan 0.000 0.505 63 G N 0.805 109.595 108.800 -0.017 0.000 2.603 63 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.686 63 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.686 63 G C -0.890 173.987 174.900 -0.039 0.000 1.286 63 G CA -0.674 44.405 45.100 -0.034 0.000 0.871 63 G HN 0.214 nan 8.290 nan 0.000 0.568 64 Q N 0.315 120.093 119.800 -0.037 0.000 2.269 64 Q HA 0.158 4.497 4.340 -0.000 0.000 0.300 64 Q C 1.009 176.987 176.000 -0.036 0.000 1.070 64 Q CA 0.803 56.590 55.803 -0.027 0.000 0.957 64 Q CB 0.144 28.869 28.738 -0.022 0.000 1.131 64 Q HN 0.899 nan 8.270 nan 0.000 0.377 65 N N 3.548 122.240 118.700 -0.015 0.000 2.652 65 N HA -0.168 4.571 4.740 -0.000 0.000 0.281 65 N C -2.327 173.163 175.510 -0.034 0.000 1.084 65 N CA 0.003 53.051 53.050 -0.003 0.000 0.775 65 N CB -0.108 38.391 38.487 0.020 0.000 0.923 65 N HN 0.406 nan 8.380 nan 0.000 0.558 66 P HA -0.137 nan 4.420 nan 0.000 0.220 66 P C 1.081 178.367 177.300 -0.023 0.000 1.144 66 P CA 1.847 64.909 63.100 -0.063 0.000 0.800 66 P CB 0.029 31.724 31.700 -0.008 0.000 0.772 67 A N -0.148 122.660 122.820 -0.019 0.000 1.902 67 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 67 A C 2.400 179.974 177.584 -0.017 0.000 1.181 67 A CA 1.814 53.832 52.037 -0.031 0.000 0.623 67 A CB -1.014 17.951 19.000 -0.058 0.000 0.818 67 A HN 0.014 nan 8.150 nan 0.000 0.443 68 R N 0.161 120.658 120.500 -0.006 0.000 2.096 68 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 68 R C 2.187 178.475 176.300 -0.019 0.000 1.127 68 R CA 2.065 58.164 56.100 -0.001 0.000 0.968 68 R CB -0.591 29.713 30.300 0.007 0.000 0.861 68 R HN 0.707 nan 8.270 nan 0.000 0.440 69 Q N -0.810 118.953 119.800 -0.062 0.000 2.119 69 Q HA -0.018 4.322 4.340 -0.000 0.000 0.201 69 Q C 2.068 178.096 176.000 0.046 0.000 0.972 69 Q CA 1.428 57.168 55.803 -0.105 0.000 0.847 69 Q CB -0.150 28.329 28.738 -0.432 0.000 0.903 69 Q HN 0.441 nan 8.270 nan 0.000 0.433 70 A N 1.119 123.988 122.820 0.080 0.000 1.933 70 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 70 A C 2.230 179.847 177.584 0.055 0.000 1.175 70 A CA 1.575 53.677 52.037 0.109 0.000 0.628 70 A CB -0.513 18.522 19.000 0.059 0.000 0.814 70 A HN 0.379 nan 8.150 nan 0.000 0.444 71 A N -1.118 121.718 122.820 0.027 0.000 1.903 71 A HA 0.076 4.396 4.320 -0.000 0.000 0.213 71 A C 2.160 179.757 177.584 0.022 0.000 1.185 71 A CA 1.467 53.513 52.037 0.016 0.000 0.628 71 A CB -0.401 18.603 19.000 0.005 0.000 0.830 71 A HN 0.382 nan 8.150 nan 0.000 0.446 72 M N -0.048 119.566 119.600 0.024 0.000 2.086 72 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 72 M C 2.119 178.438 176.300 0.032 0.000 1.067 72 M CA 2.001 57.314 55.300 0.023 0.000 1.116 72 M CB -1.141 31.468 32.600 0.015 0.000 1.348 72 M HN 0.536 nan 8.290 nan 0.000 0.407 73 K N 0.257 120.689 120.400 0.053 0.000 2.211 73 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 73 K C 1.679 178.304 176.600 0.041 0.000 1.047 73 K CA 1.396 57.720 56.287 0.061 0.000 0.935 73 K CB 0.005 32.572 32.500 0.111 0.000 0.728 73 K HN 0.268 nan 8.250 nan 0.000 0.452 74 A N -0.276 122.566 122.820 0.036 0.000 2.208 74 A HA 0.207 4.527 4.320 -0.000 0.000 0.209 74 A C 1.437 179.031 177.584 0.016 0.000 1.161 74 A CA 0.855 52.906 52.037 0.024 0.000 0.782 74 A CB -0.239 18.773 19.000 0.021 0.000 0.816 74 A HN 0.552 nan 8.150 nan 0.000 0.477 75 G N -1.742 107.068 108.800 0.017 0.000 2.176 75 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.232 75 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.232 75 G C 0.217 175.124 174.900 0.012 0.000 0.986 75 G CA -0.019 45.088 45.100 0.013 0.000 0.643 75 G HN 0.759 nan 8.290 nan 0.000 0.522 76 V N 3.080 123.001 119.914 0.012 0.000 2.540 76 V HA 0.284 4.404 4.120 -0.000 0.000 0.297 76 V C -0.839 175.262 176.094 0.013 0.000 1.024 76 V CA -0.327 61.980 62.300 0.012 0.000 1.105 76 V CB 0.716 32.545 31.823 0.010 0.000 0.938 76 V HN 0.251 nan 8.190 nan 0.000 0.482 77 P HA 0.085 nan 4.420 nan 0.000 0.273 77 P C 0.758 178.066 177.300 0.014 0.000 1.250 77 P CA -0.440 62.667 63.100 0.012 0.000 0.793 77 P CB 0.364 32.071 31.700 0.011 0.000 1.011 78 Q N 0.392 120.199 119.800 0.012 0.000 2.234 78 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 78 Q C 1.679 177.687 176.000 0.015 0.000 0.980 78 Q CA 1.716 57.526 55.803 0.012 0.000 0.869 78 Q CB -0.586 28.157 28.738 0.009 0.000 0.912 78 Q HN 0.528 nan 8.270 nan 0.000 0.436 79 E N 1.057 121.265 120.200 0.014 0.000 2.204 79 E HA -0.054 4.295 4.350 -0.000 0.000 0.195 79 E C 0.482 177.094 176.600 0.021 0.000 0.990 79 E CA 0.582 56.991 56.400 0.015 0.000 0.821 79 E CB 0.012 29.719 29.700 0.013 0.000 0.750 79 E HN 0.508 nan 8.360 nan 0.000 0.477 80 A N 0.288 123.122 122.820 0.023 0.000 2.292 80 A HA 0.313 4.633 4.320 -0.000 0.000 0.265 80 A C 0.432 178.043 177.584 0.044 0.000 1.133 80 A CA 0.220 52.276 52.037 0.032 0.000 0.807 80 A CB 0.355 19.372 19.000 0.029 0.000 1.102 80 A HN 0.319 nan 8.150 nan 0.000 0.502 81 T N -3.000 111.594 114.554 0.067 0.000 2.926 81 T HA 0.820 5.170 4.350 -0.000 0.000 0.289 81 T C -0.484 174.294 174.700 0.131 0.000 1.054 81 T CA -0.102 62.059 62.100 0.101 0.000 1.015 81 T CB 1.745 70.687 68.868 0.123 0.000 1.167 81 T HN 2.070 nan 8.240 nan 0.000 0.526 82 A N 1.136 124.064 122.820 0.180 0.000 2.589 82 A HA 0.791 5.111 4.320 -0.000 0.000 0.296 82 A C -1.874 175.883 177.584 0.287 0.000 1.062 82 A CA -1.079 51.048 52.037 0.150 0.000 0.686 82 A CB 1.414 20.440 19.000 0.043 0.000 1.282 82 A HN 1.216 nan 8.150 nan 0.000 0.404 83 W N 0.821 122.109 121.300 -0.019 0.000 3.275 83 W HA 0.653 5.313 4.660 -0.000 0.000 0.306 83 W C -0.289 176.216 176.519 -0.022 0.000 1.259 83 W CA -0.840 56.493 57.345 -0.021 0.000 1.194 83 W CB 0.753 30.201 29.460 -0.020 0.000 1.375 83 W HN 1.267 nan 8.180 nan 0.000 0.564 84 G N 1.756 110.648 108.800 0.153 0.000 2.451 84 G HA2 0.742 4.702 3.960 -0.000 0.000 0.303 84 G HA3 0.742 4.702 3.960 -0.000 0.000 0.303 84 G C -0.882 174.097 174.900 0.133 0.000 1.166 84 G CA -0.727 44.390 45.100 0.029 0.000 0.884 84 G HN 0.607 nan 8.290 nan 0.000 0.514 85 M N -0.447 119.165 119.600 0.019 0.000 2.683 85 M HA 0.651 5.130 4.480 -0.000 0.000 0.274 85 M C -1.294 175.020 176.300 0.023 0.000 1.272 85 M CA -1.243 54.109 55.300 0.087 0.000 0.833 85 M CB 2.282 34.975 32.600 0.155 0.000 1.708 85 M HN 0.361 nan 8.290 nan 0.000 0.463 86 N N 0.696 119.422 118.700 0.043 0.000 2.629 86 N HA 0.270 5.010 4.740 -0.000 0.000 0.277 86 N C -1.960 173.572 175.510 0.037 0.000 1.188 86 N CA -0.088 52.976 53.050 0.023 0.000 0.835 86 N CB 1.626 40.124 38.487 0.018 0.000 1.420 86 N HN 0.936 nan 8.380 nan 0.000 0.542 87 Q N 5.303 125.123 119.800 0.033 0.000 2.354 87 Q HA 0.377 4.717 4.340 -0.000 0.000 0.372 87 Q C -0.133 175.894 176.000 0.044 0.000 0.923 87 Q CA -0.393 55.441 55.803 0.050 0.000 1.123 87 Q CB -0.024 28.752 28.738 0.064 0.000 1.298 87 Q HN 0.739 nan 8.270 nan 0.000 0.419 91 S N 0.595 116.301 115.700 0.011 0.000 2.356 91 S HA -0.038 4.432 4.470 -0.000 0.000 0.223 91 S C 2.490 177.060 174.600 -0.050 0.000 1.032 91 S CA 1.771 59.959 58.200 -0.021 0.000 1.005 91 S CB -0.330 62.851 63.200 -0.031 0.000 0.867 91 S HN 0.650 nan 8.310 nan 0.000 0.449 92 G N 0.906 109.681 108.800 -0.041 0.000 2.448 92 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.219 92 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.219 92 G C 1.304 176.171 174.900 -0.056 0.000 1.127 92 G CA 0.617 45.684 45.100 -0.055 0.000 0.766 92 G HN 0.421 nan 8.290 nan 0.000 0.552 93 L N -0.180 121.023 121.223 -0.033 0.000 2.416 93 L HA 0.416 4.756 4.340 -0.000 0.000 0.216 93 L C 2.403 179.221 176.870 -0.086 0.000 1.098 93 L CA 0.905 55.725 54.840 -0.033 0.000 0.840 93 L CB -0.126 41.944 42.059 0.018 0.000 0.981 93 L HN 0.132 nan 8.230 nan 0.000 0.462 94 R N -0.071 120.372 120.500 -0.095 0.000 2.161 94 R HA 0.160 4.500 4.340 -0.000 0.000 0.213 94 R C 2.030 178.196 176.300 -0.223 0.000 1.055 94 R CA 1.223 57.216 56.100 -0.178 0.000 0.996 94 R CB -0.471 29.776 30.300 -0.089 0.000 0.901 94 R HN 0.352 nan 8.270 nan 0.000 0.456 95 A N -0.214 122.495 122.820 -0.184 0.000 1.969 95 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 95 A C 2.088 179.542 177.584 -0.218 0.000 1.169 95 A CA 1.484 53.384 52.037 -0.230 0.000 0.635 95 A CB -0.441 18.410 19.000 -0.249 0.000 0.810 95 A HN 0.156 nan 8.150 nan 0.000 0.445 96 V N -0.149 119.653 119.914 -0.186 0.000 2.427 96 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 96 V C 3.009 178.971 176.094 -0.220 0.000 1.051 96 V CA 1.739 63.941 62.300 -0.163 0.000 1.048 96 V CB -1.227 30.527 31.823 -0.115 0.000 0.666 96 V HN 0.591 nan 8.190 nan 0.000 0.456 97 A N -0.053 122.556 122.820 -0.352 0.000 1.902 97 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 97 A C 2.230 179.531 177.584 -0.470 0.000 1.181 97 A CA 1.770 53.431 52.037 -0.627 0.000 0.623 97 A CB -0.510 17.730 19.000 -1.266 0.000 0.818 97 A HN 0.495 nan 8.150 nan 0.000 0.443 98 L N -0.823 120.209 121.223 -0.318 0.000 2.056 98 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 98 L C 2.837 179.690 176.870 -0.027 0.000 1.078 98 L CA 1.114 55.888 54.840 -0.110 0.000 0.749 98 L CB -0.719 41.358 42.059 0.029 0.000 0.901 98 L HN 0.483 nan 8.230 nan 0.000 0.433 99 G N -0.639 108.119 108.800 -0.070 0.000 2.408 99 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 99 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 99 G C 1.611 176.493 174.900 -0.030 0.000 1.150 99 G CA 0.519 45.598 45.100 -0.034 0.000 0.776 99 G HN 0.160 nan 8.290 nan 0.000 0.542 100 M N 0.535 120.094 119.600 -0.069 0.000 2.108 100 M HA -0.113 4.367 4.480 -0.000 0.000 0.261 100 M C 2.444 178.737 176.300 -0.012 0.000 1.066 100 M CA 1.711 56.983 55.300 -0.047 0.000 1.107 100 M CB -0.679 31.874 32.600 -0.079 0.000 1.356 100 M HN 0.334 nan 8.290 nan 0.000 0.406 101 Q N -0.452 119.337 119.800 -0.018 0.000 2.224 101 Q HA -0.176 4.164 4.340 -0.000 0.000 0.203 101 Q C 1.984 178.007 176.000 0.038 0.000 0.970 101 Q CA 1.089 56.909 55.803 0.029 0.000 0.865 101 Q CB -0.065 28.697 28.738 0.040 0.000 0.922 101 Q HN 0.551 nan 8.270 nan 0.000 0.445 102 Q N 0.551 120.376 119.800 0.042 0.000 2.050 102 Q HA -0.123 4.216 4.340 -0.000 0.000 0.202 102 Q C 2.053 178.074 176.000 0.035 0.000 0.980 102 Q CA 1.339 57.172 55.803 0.050 0.000 0.840 102 Q CB -0.264 28.519 28.738 0.074 0.000 0.898 102 Q HN 0.475 nan 8.270 nan 0.000 0.424 103 I N 0.361 120.946 120.570 0.026 0.000 2.353 103 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 103 I C 2.183 178.314 176.117 0.023 0.000 1.119 103 I CA 0.852 62.165 61.300 0.021 0.000 1.417 103 I CB -0.343 37.666 38.000 0.014 0.000 1.078 103 I HN 0.043 nan 8.210 nan 0.000 0.421 104 A N 0.718 123.554 122.820 0.028 0.000 1.968 104 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 104 A C 2.304 179.906 177.584 0.031 0.000 1.169 104 A CA 1.993 54.050 52.037 0.032 0.000 0.638 104 A CB -0.911 18.115 19.000 0.044 0.000 0.812 104 A HN 0.498 nan 8.150 nan 0.000 0.446 105 T N -4.554 110.018 114.554 0.031 0.000 3.107 105 T HA 0.397 4.747 4.350 -0.000 0.000 0.249 105 T C 1.316 176.028 174.700 0.020 0.000 1.096 105 T CA 1.027 63.143 62.100 0.026 0.000 1.012 105 T CB 0.034 68.918 68.868 0.027 0.000 0.977 105 T HN 1.638 nan 8.240 nan 0.000 0.527 106 G N 1.727 110.539 108.800 0.020 0.000 2.143 106 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 106 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 106 G C 0.389 175.299 174.900 0.016 0.000 0.991 106 G CA 0.270 45.380 45.100 0.017 0.000 0.689 106 G HN 0.556 nan 8.290 nan 0.000 0.522 107 D N 0.055 120.466 120.400 0.018 0.000 2.348 107 D HA 0.428 5.068 4.640 -0.000 0.000 0.211 107 D C 1.287 177.601 176.300 0.023 0.000 0.998 107 D CA 1.297 55.307 54.000 0.017 0.000 0.873 107 D CB 0.548 41.357 40.800 0.015 0.000 0.925 107 D HN 0.977 nan 8.370 nan 0.000 0.524 108 A N -0.541 122.295 122.820 0.027 0.000 2.572 108 A HA 0.531 4.851 4.320 -0.000 0.000 0.295 108 A C 0.435 178.033 177.584 0.023 0.000 1.072 108 A CA -0.473 51.582 52.037 0.029 0.000 0.691 108 A CB 1.653 20.678 19.000 0.042 0.000 1.291 108 A HN -0.111 nan 8.150 nan 0.000 0.404 109 S N -0.015 115.697 115.700 0.020 0.000 2.452 109 S HA 0.346 4.816 4.470 -0.000 0.000 0.225 109 S C 0.385 174.993 174.600 0.013 0.000 1.057 109 S CA 0.759 58.968 58.200 0.015 0.000 0.949 109 S CB -0.036 63.172 63.200 0.013 0.000 0.836 109 S HN 0.571 nan 8.310 nan 0.000 0.518 110 I N 2.383 122.961 120.570 0.014 0.000 2.447 110 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 110 I C -1.436 174.686 176.117 0.009 0.000 1.023 110 I CA -0.446 60.859 61.300 0.009 0.000 1.083 110 I CB 1.891 39.896 38.000 0.008 0.000 1.245 110 I HN 0.081 nan 8.210 nan 0.000 0.434 111 I N 6.746 127.316 120.570 -0.000 0.000 2.569 111 I HA 0.422 4.592 4.170 -0.000 0.000 0.296 111 I C -0.252 175.849 176.117 -0.028 0.000 1.028 111 I CA -0.912 60.382 61.300 -0.010 0.000 1.082 111 I CB 2.199 40.192 38.000 -0.012 0.000 1.264 111 I HN 0.101 nan 8.210 nan 0.000 0.429 112 V N 5.042 124.932 119.914 -0.041 0.000 2.357 112 V HA 0.748 4.868 4.120 -0.000 0.000 0.284 112 V C 0.230 176.268 176.094 -0.093 0.000 1.018 112 V CA -0.416 61.853 62.300 -0.052 0.000 0.841 112 V CB 1.355 33.154 31.823 -0.040 0.000 0.991 112 V HN 0.899 nan 8.190 nan 0.000 0.437 113 A N 3.789 126.550 122.820 -0.099 0.000 2.401 113 A HA 1.058 5.378 4.320 -0.000 0.000 0.310 113 A C 0.180 177.693 177.584 -0.119 0.000 1.075 113 A CA 0.127 52.077 52.037 -0.145 0.000 0.746 113 A CB 2.145 21.049 19.000 -0.160 0.000 1.277 113 A HN 1.259 nan 8.150 nan 0.000 0.425 114 G N -0.621 108.095 108.800 -0.141 0.000 2.485 114 G HA2 0.644 4.603 3.960 -0.000 0.000 0.182 114 G HA3 0.644 4.603 3.960 -0.000 0.000 0.182 114 G C -0.290 174.539 174.900 -0.118 0.000 1.172 114 G CA 0.406 45.443 45.100 -0.106 0.000 0.996 114 G HN 1.794 nan 8.290 nan 0.000 0.496 115 G N -0.504 108.241 108.800 -0.093 0.000 2.660 115 G HA2 0.774 4.734 3.960 -0.000 0.000 0.294 115 G HA3 0.774 4.734 3.960 -0.000 0.000 0.294 115 G C -0.598 174.247 174.900 -0.092 0.000 1.369 115 G CA -0.098 44.945 45.100 -0.094 0.000 0.912 115 G HN 1.403 nan 8.290 nan 0.000 0.479 116 M N -0.213 119.331 119.600 -0.094 0.000 2.484 116 M HA 0.915 5.395 4.480 -0.000 0.000 0.289 116 M C -1.838 174.407 176.300 -0.091 0.000 1.206 116 M CA -0.938 54.301 55.300 -0.102 0.000 0.892 116 M CB 2.898 35.436 32.600 -0.103 0.000 1.712 116 M HN 0.421 nan 8.290 nan 0.000 0.462 117 E N 1.067 121.206 120.200 -0.101 0.000 2.321 117 E HA 0.458 4.808 4.350 -0.000 0.000 0.281 117 E C -1.965 174.591 176.600 -0.074 0.000 0.910 117 E CA -0.142 56.209 56.400 -0.082 0.000 0.770 117 E CB 2.430 32.076 29.700 -0.090 0.000 1.225 117 E HN 0.724 nan 8.360 nan 0.000 0.417 118 S N 5.137 120.809 115.700 -0.046 0.000 2.622 118 S HA 0.309 4.779 4.470 -0.000 0.000 0.283 118 S C 0.553 175.170 174.600 0.029 0.000 1.197 118 S CA -0.397 57.794 58.200 -0.015 0.000 1.146 118 S CB 0.151 63.335 63.200 -0.028 0.000 1.007 118 S HN 0.706 nan 8.310 nan 0.000 0.478 119 M N 2.362 122.002 119.600 0.067 0.000 2.349 119 M HA -0.002 4.478 4.480 -0.000 0.000 0.266 119 M C 2.072 178.565 176.300 0.321 0.000 1.076 119 M CA 0.835 56.219 55.300 0.140 0.000 1.126 119 M CB -0.227 32.422 32.600 0.082 0.000 1.392 119 M HN 0.580 nan 8.290 nan 0.000 0.440 120 S N 0.335 116.169 115.700 0.223 0.000 2.402 120 S HA -0.001 4.469 4.470 -0.000 0.000 0.229 120 S C 1.791 176.386 174.600 -0.008 0.000 1.021 120 S CA 1.029 59.218 58.200 -0.019 0.000 0.974 120 S CB -0.082 63.041 63.200 -0.127 0.000 0.800 120 S HN 0.435 nan 8.310 nan 0.000 0.484 121 M N 0.942 120.561 119.600 0.033 0.000 2.502 121 M HA 0.287 4.767 4.480 -0.000 0.000 0.243 121 M C 0.823 177.150 176.300 0.045 0.000 1.130 121 M CA -0.068 55.249 55.300 0.028 0.000 1.055 121 M CB -1.100 31.514 32.600 0.023 0.000 1.457 121 M HN 0.174 nan 8.290 nan 0.000 0.488 122 A N 3.759 126.614 122.820 0.058 0.000 2.548 122 A HA 0.267 4.587 4.320 -0.000 0.000 0.247 122 A C -1.974 175.635 177.584 0.041 0.000 1.067 122 A CA -0.619 51.443 52.037 0.041 0.000 0.757 122 A CB -0.822 18.199 19.000 0.035 0.000 0.996 122 A HN 0.165 nan 8.150 nan 0.000 0.504 123 P HA 0.417 nan 4.420 nan 0.000 0.284 123 P C -0.748 176.580 177.300 0.045 0.000 1.292 123 P CA -0.382 62.770 63.100 0.087 0.000 0.800 123 P CB 0.643 32.395 31.700 0.087 0.000 1.188 124 H N -1.472 117.631 119.070 0.055 0.000 2.483 124 H HA 0.531 5.087 4.556 0.000 0.000 0.338 124 H C 0.246 175.613 175.328 0.066 0.000 1.152 124 H CA -0.020 56.065 56.048 0.062 0.000 1.264 124 H CB 0.567 30.365 29.762 0.060 0.000 1.510 124 H HN 0.662 nan 8.280 nan 0.000 0.530 125 C N 0.566 119.985 119.300 0.199 0.000 3.288 125 C HA 0.983 5.443 4.460 -0.000 0.000 0.318 125 C C -1.041 174.048 174.990 0.164 0.000 1.356 125 C CA -0.461 58.645 59.018 0.147 0.000 1.359 125 C CB 0.715 28.512 27.740 0.094 0.000 1.688 125 C HN 1.063 nan 8.230 nan 0.000 0.467 126 A N 0.626 123.532 122.820 0.145 0.000 2.604 126 A HA 0.694 5.014 4.320 -0.000 0.000 0.295 126 A C -1.315 176.320 177.584 0.085 0.000 1.067 126 A CA -0.281 51.837 52.037 0.136 0.000 0.683 126 A CB 0.847 19.965 19.000 0.197 0.000 1.281 126 A HN 1.371 nan 8.150 nan 0.000 0.407 127 H N 2.262 121.313 119.070 -0.032 0.000 2.800 127 H HA 0.503 5.059 4.556 -0.000 0.000 0.291 127 H C -0.676 174.577 175.328 -0.125 0.000 1.076 127 H CA 0.142 56.155 56.048 -0.058 0.000 1.452 127 H CB 0.598 30.332 29.762 -0.045 0.000 1.461 127 H HN 0.509 nan 8.280 nan 0.000 0.488 128 L N 4.990 125.934 121.223 -0.465 0.000 3.184 128 L HA 0.217 4.556 4.340 -0.000 0.000 0.283 128 L C 2.201 178.835 176.870 -0.392 0.000 1.218 128 L CA -0.112 54.480 54.840 -0.414 0.000 1.028 128 L CB 0.320 42.227 42.059 -0.254 0.000 1.400 128 L HN 0.540 nan 8.230 nan 0.000 0.591 129 R N 0.622 120.794 120.500 -0.546 0.000 2.066 129 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 129 R C 2.213 178.382 176.300 -0.219 0.000 1.131 129 R CA 1.501 57.423 56.100 -0.296 0.000 0.955 129 R CB -0.290 29.898 30.300 -0.185 0.000 0.851 129 R HN 0.373 nan 8.270 nan 0.000 0.432 130 G N -0.004 108.640 108.800 -0.259 0.000 2.509 130 G HA2 0.135 4.095 3.960 -0.000 0.000 0.218 130 G HA3 0.135 4.095 3.960 -0.000 0.000 0.218 130 G C 0.561 175.381 174.900 -0.134 0.000 1.124 130 G CA 0.561 45.581 45.100 -0.133 0.000 0.776 130 G HN 0.624 nan 8.290 nan 0.000 0.547 131 G N -1.848 106.835 108.800 -0.194 0.000 2.796 131 G HA2 0.028 3.988 3.960 -0.000 0.000 0.571 131 G HA3 0.028 3.988 3.960 -0.000 0.000 0.571 131 G C -0.683 174.112 174.900 -0.175 0.000 1.370 131 G CA -0.380 44.619 45.100 -0.168 0.000 0.856 131 G HN 0.949 nan 8.290 nan 0.000 0.538 132 V N 1.878 121.702 119.914 -0.151 0.000 2.385 132 V HA 0.333 4.453 4.120 -0.000 0.000 0.277 132 V C 1.115 177.189 176.094 -0.034 0.000 1.012 132 V CA -0.591 61.637 62.300 -0.120 0.000 0.832 132 V CB 1.249 32.947 31.823 -0.209 0.000 1.028 132 V HN 0.773 nan 8.190 nan 0.000 0.436 133 K N 2.736 123.123 120.400 -0.021 0.000 2.103 133 K HA 0.046 4.366 4.320 -0.000 0.000 0.207 133 K C 0.455 177.065 176.600 0.016 0.000 1.048 133 K CA 1.495 57.779 56.287 -0.004 0.000 0.930 133 K CB 0.126 32.623 32.500 -0.003 0.000 0.716 133 K HN 0.717 nan 8.250 nan 0.000 0.444 134 M N -2.164 117.454 119.600 0.030 0.000 2.523 134 M HA 0.390 4.870 4.480 -0.000 0.000 0.287 134 M C -1.417 174.920 176.300 0.062 0.000 1.160 134 M CA 0.278 55.603 55.300 0.042 0.000 0.902 134 M CB 2.269 34.886 32.600 0.029 0.000 1.752 134 M HN 0.282 nan 8.290 nan 0.000 0.504 135 G N 2.279 111.121 108.800 0.070 0.000 2.690 135 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.686 135 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.686 135 G C -1.613 173.360 174.900 0.123 0.000 1.277 135 G CA -0.473 44.673 45.100 0.077 0.000 0.799 135 G HN 0.905 nan 8.290 nan 0.000 0.613 136 D N 0.018 120.470 120.400 0.087 0.000 2.399 136 D HA 0.566 5.206 4.640 -0.000 0.000 0.241 136 D C 0.772 177.168 176.300 0.161 0.000 1.133 136 D CA 0.992 55.029 54.000 0.062 0.000 0.890 136 D CB 0.586 41.384 40.800 -0.004 0.000 1.201 136 D HN 0.627 nan 8.370 nan 0.000 0.432 137 F N -1.717 118.243 119.950 0.017 0.000 2.679 137 F HA 0.616 5.143 4.527 0.001 0.000 0.341 137 F C -0.385 175.433 175.800 0.030 0.000 1.095 137 F CA -1.304 56.710 58.000 0.024 0.000 1.004 137 F CB 1.233 40.247 39.000 0.022 0.000 1.388 137 F HN -0.131 nan 8.300 nan 0.000 0.505 138 K N 1.925 122.466 120.400 0.234 0.000 2.206 138 K HA 0.420 4.740 4.320 -0.000 0.000 0.264 138 K C -0.885 175.857 176.600 0.236 0.000 0.967 138 K CA -0.840 55.519 56.287 0.119 0.000 0.844 138 K CB 1.627 34.203 32.500 0.128 0.000 1.099 138 K HN 0.510 nan 8.250 nan 0.000 0.441 139 M N 3.817 123.484 119.600 0.111 0.000 2.105 139 M HA 0.210 4.690 4.480 -0.000 0.000 0.350 139 M C -0.300 176.141 176.300 0.234 0.000 1.308 139 M CA -0.726 54.694 55.300 0.200 0.000 1.108 139 M CB 0.179 32.849 32.600 0.117 0.000 1.622 139 M HN 0.434 nan 8.290 nan 0.000 0.468 140 I N 3.063 123.760 120.570 0.212 0.000 2.428 140 I HA 0.063 4.233 4.170 -0.000 0.000 0.289 140 I C 0.644 176.799 176.117 0.065 0.000 1.019 140 I CA -0.061 61.326 61.300 0.145 0.000 1.351 140 I CB 0.571 38.628 38.000 0.094 0.000 1.412 140 I HN 0.437 nan 8.210 nan 0.000 0.513 141 D N 4.151 124.513 120.400 -0.063 0.000 2.374 141 D HA 0.023 4.663 4.640 -0.000 0.000 0.240 141 D C 1.306 177.498 176.300 -0.180 0.000 1.229 141 D CA 0.068 53.840 54.000 -0.380 0.000 0.895 141 D CB 0.869 41.506 40.800 -0.272 0.000 1.046 141 D HN 0.709 nan 8.370 nan 0.000 0.498 142 T N 1.112 115.574 114.554 -0.154 0.000 2.962 142 T HA -0.205 4.145 4.350 -0.000 0.000 0.270 142 T C 1.935 176.594 174.700 -0.067 0.000 1.088 142 T CA 0.684 62.741 62.100 -0.072 0.000 1.127 142 T CB -0.162 68.682 68.868 -0.040 0.000 0.883 142 T HN 0.472 nan 8.240 nan 0.000 0.493 143 M N 0.188 119.741 119.600 -0.077 0.000 2.099 143 M HA -0.015 4.465 4.480 -0.000 0.000 0.262 143 M C 1.731 177.988 176.300 -0.073 0.000 1.067 143 M CA 1.652 56.916 55.300 -0.061 0.000 1.124 143 M CB -0.166 32.414 32.600 -0.033 0.000 1.353 143 M HN 0.157 nan 8.290 nan 0.000 0.410 144 I N 0.686 121.221 120.570 -0.059 0.000 2.193 144 I HA -0.199 3.971 4.170 -0.000 0.000 0.240 144 I C 2.400 178.485 176.117 -0.053 0.000 1.084 144 I CA 1.385 62.661 61.300 -0.039 0.000 1.365 144 I CB -1.541 36.474 38.000 0.025 0.000 1.064 144 I HN 0.297 nan 8.210 nan 0.000 0.410 145 K N 1.581 121.956 120.400 -0.042 0.000 2.009 145 K HA -0.189 4.130 4.320 -0.000 0.000 0.210 145 K C 1.417 177.979 176.600 -0.064 0.000 1.049 145 K CA 1.979 58.241 56.287 -0.042 0.000 0.929 145 K CB -0.321 32.162 32.500 -0.028 0.000 0.714 145 K HN 0.243 nan 8.250 nan 0.000 0.440 146 D N -1.886 118.477 120.400 -0.063 0.000 2.367 146 D HA 0.117 4.757 4.640 -0.000 0.000 0.207 146 D C 1.409 177.665 176.300 -0.073 0.000 1.034 146 D CA 0.946 54.906 54.000 -0.067 0.000 0.861 146 D CB 0.569 41.338 40.800 -0.051 0.000 0.943 146 D HN 0.440 nan 8.370 nan 0.000 0.515 147 G N -0.245 108.505 108.800 -0.083 0.000 2.743 147 G HA2 0.167 4.127 3.960 -0.000 0.000 0.206 147 G HA3 0.167 4.127 3.960 -0.000 0.000 0.206 147 G C 1.256 176.087 174.900 -0.116 0.000 1.115 147 G CA -0.025 45.018 45.100 -0.095 0.000 0.782 147 G HN 0.192 nan 8.290 nan 0.000 0.524 148 L N 0.286 121.420 121.223 -0.147 0.000 3.327 148 L HA 0.272 4.611 4.340 -0.000 0.000 0.299 148 L C -0.037 176.672 176.870 -0.270 0.000 1.201 148 L CA 0.116 54.806 54.840 -0.251 0.000 1.059 148 L CB 1.321 43.150 42.059 -0.384 0.000 1.488 148 L HN -0.118 nan 8.230 nan 0.000 0.609 149 T N 0.406 114.870 114.554 -0.150 0.000 2.753 149 T HA 0.152 4.502 4.350 -0.000 0.000 0.297 149 T C -0.436 174.208 174.700 -0.094 0.000 0.981 149 T CA -0.287 61.760 62.100 -0.087 0.000 0.956 149 T CB 1.265 70.104 68.868 -0.049 0.000 0.936 149 T HN -0.034 nan 8.240 nan 0.000 0.463 150 D N 2.517 122.885 120.400 -0.053 0.000 2.472 150 D HA 0.226 4.865 4.640 -0.000 0.000 0.248 150 D C 1.162 177.320 176.300 -0.236 0.000 1.174 150 D CA -0.042 53.910 54.000 -0.080 0.000 0.883 150 D CB 0.573 41.398 40.800 0.042 0.000 1.149 150 D HN 0.578 nan 8.370 nan 0.000 0.488 151 A N 3.468 125.985 122.820 -0.506 0.000 2.168 151 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 151 A C 1.263 178.447 177.584 -0.666 0.000 1.152 151 A CA 0.754 52.401 52.037 -0.651 0.000 0.716 151 A CB -0.402 18.091 19.000 -0.845 0.000 0.794 151 A HN 0.621 nan 8.150 nan 0.000 0.465 152 F N -3.039 116.806 119.950 -0.175 0.000 2.383 152 F HA 0.176 4.703 4.527 0.000 0.000 0.287 152 F C 1.716 177.149 175.800 -0.612 0.000 1.069 152 F CA 0.650 58.432 58.000 -0.363 0.000 1.402 152 F CB -0.348 38.448 39.000 -0.339 0.000 1.116 152 F HN 0.231 nan 8.300 nan 0.000 0.549 153 Y N -1.014 119.182 120.300 -0.173 0.000 2.483 153 Y HA 0.440 4.990 4.550 -0.000 0.000 0.258 153 Y C 1.913 177.624 175.900 -0.316 0.000 1.083 153 Y CA 0.271 58.177 58.100 -0.324 0.000 1.283 153 Y CB 0.509 38.567 38.460 -0.670 0.000 1.178 153 Y HN 0.086 nan 8.280 nan 0.000 0.515 154 G N -0.342 108.346 108.800 -0.186 0.000 2.179 154 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 154 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 154 G C -0.204 174.723 174.900 0.044 0.000 0.990 154 G CA 0.063 45.123 45.100 -0.066 0.000 0.646 154 G HN 0.329 nan 8.290 nan 0.000 0.517 155 Y N -0.152 120.219 120.300 0.119 0.000 2.631 155 Y HA 0.846 5.396 4.550 -0.000 0.000 0.328 155 Y C 0.487 176.447 175.900 0.100 0.000 1.118 155 Y CA -2.830 55.342 58.100 0.120 0.000 1.206 155 Y CB 0.282 38.812 38.460 0.118 0.000 1.337 155 Y HN 0.216 nan 8.280 nan 0.000 0.515 156 H N 1.692 120.947 119.070 0.308 0.000 2.671 156 H HA 0.114 4.670 4.556 -0.000 0.000 0.372 156 H C 1.020 176.367 175.328 0.032 0.000 1.227 156 H CA 0.167 56.293 56.048 0.129 0.000 1.426 156 H CB 1.167 30.988 29.762 0.098 0.000 1.480 156 H HN 0.780 nan 8.280 nan 0.000 0.611 157 M N 2.254 121.830 119.600 -0.041 0.000 2.279 157 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 157 M C 2.133 178.252 176.300 -0.302 0.000 1.062 157 M CA 1.140 56.446 55.300 0.010 0.000 1.099 157 M CB -1.154 31.554 32.600 0.179 0.000 1.394 157 M HN 0.729 nan 8.290 nan 0.000 0.426 158 G N -0.707 107.801 108.800 -0.485 0.000 2.679 158 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.212 158 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.212 158 G C 1.395 175.750 174.900 -0.909 0.000 1.137 158 G CA 0.878 45.134 45.100 -1.406 0.000 0.787 158 G HN 0.419 nan 8.290 nan 0.000 0.534 159 T N 0.079 114.295 114.554 -0.563 0.000 3.037 159 T HA -0.024 4.326 4.350 -0.000 0.000 0.252 159 T C 2.745 177.148 174.700 -0.494 0.000 1.073 159 T CA 1.302 63.102 62.100 -0.500 0.000 1.091 159 T CB 0.014 68.459 68.868 -0.705 0.000 0.935 159 T HN 0.481 nan 8.240 nan 0.000 0.488 160 T N 0.693 115.033 114.554 -0.355 0.000 2.904 160 T HA 0.155 4.505 4.350 -0.000 0.000 0.267 160 T C 2.223 176.744 174.700 -0.299 0.000 1.059 160 T CA 0.876 62.854 62.100 -0.203 0.000 1.137 160 T CB -0.367 68.483 68.868 -0.030 0.000 0.879 160 T HN 0.262 nan 8.240 nan 0.000 0.467 161 A N 1.469 123.953 122.820 -0.560 0.000 2.016 161 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 161 A C 2.396 179.762 177.584 -0.364 0.000 1.162 161 A CA 0.841 52.511 52.037 -0.611 0.000 0.662 161 A CB -0.369 17.791 19.000 -1.400 0.000 0.812 161 A HN 0.504 nan 8.150 nan 0.000 0.450 162 E N 0.515 120.517 120.200 -0.331 0.000 2.152 162 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 162 E C 1.290 177.810 176.600 -0.133 0.000 0.983 162 E CA 0.858 57.147 56.400 -0.185 0.000 0.818 162 E CB -0.273 29.329 29.700 -0.164 0.000 0.758 162 E HN 0.551 nan 8.360 nan 0.000 0.467 163 N N 0.681 119.288 118.700 -0.155 0.000 2.244 163 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 163 N C 1.949 177.454 175.510 -0.008 0.000 1.016 163 N CA 0.604 53.602 53.050 -0.086 0.000 0.866 163 N CB -0.240 38.190 38.487 -0.094 0.000 0.980 163 N HN 0.007 nan 8.380 nan 0.000 0.430 164 V N 1.142 121.043 119.914 -0.021 0.000 2.548 164 V HA -0.082 4.038 4.120 -0.000 0.000 0.249 164 V C 2.300 178.466 176.094 0.120 0.000 1.055 164 V CA 1.497 63.837 62.300 0.067 0.000 1.065 164 V CB -0.756 31.014 31.823 -0.088 0.000 0.681 164 V HN 0.268 nan 8.190 nan 0.000 0.462 165 A N 0.201 123.035 122.820 0.022 0.000 1.854 165 A HA -0.173 4.147 4.320 -0.000 0.000 0.214 165 A C 2.263 179.887 177.584 0.067 0.000 1.192 165 A CA 1.656 53.716 52.037 0.038 0.000 0.611 165 A CB -0.374 18.621 19.000 -0.008 0.000 0.832 165 A HN 0.500 nan 8.150 nan 0.000 0.442 166 K N -0.524 119.896 120.400 0.033 0.000 2.147 166 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 166 K C 2.318 178.934 176.600 0.027 0.000 1.049 166 K CA 1.567 57.866 56.287 0.020 0.000 0.936 166 K CB -0.106 32.389 32.500 -0.008 0.000 0.722 166 K HN 0.689 nan 8.250 nan 0.000 0.446 167 Q N -0.515 119.322 119.800 0.062 0.000 2.062 167 Q HA -0.124 4.216 4.340 -0.000 0.000 0.196 167 Q C 0.804 176.769 176.000 -0.057 0.000 0.967 167 Q CA 1.211 57.018 55.803 0.006 0.000 0.832 167 Q CB 0.121 28.894 28.738 0.057 0.000 0.899 167 Q HN 0.374 nan 8.270 nan 0.000 0.442 168 W N 1.465 122.740 121.300 -0.043 0.000 3.388 168 W HA 0.263 4.923 4.660 -0.000 0.000 0.324 168 W C -0.351 176.149 176.519 -0.032 0.000 1.250 168 W CA -0.163 57.158 57.345 -0.039 0.000 1.809 168 W CB 0.293 29.726 29.460 -0.045 0.000 1.083 168 W HN 0.196 nan 8.180 nan 0.000 0.685 169 Q N 0.593 120.467 119.800 0.123 0.000 2.447 169 Q HA -0.212 4.128 4.340 -0.000 0.000 0.348 169 Q C -0.503 175.546 176.000 0.083 0.000 1.421 169 Q CA 0.440 56.285 55.803 0.070 0.000 0.978 169 Q CB -1.921 26.836 28.738 0.031 0.000 1.191 169 Q HN 0.345 nan 8.270 nan 0.000 0.371 170 L N 0.420 121.693 121.223 0.084 0.000 2.322 170 L HA 0.489 4.829 4.340 -0.000 0.000 0.279 170 L C 0.922 177.817 176.870 0.042 0.000 1.036 170 L CA -0.581 54.294 54.840 0.059 0.000 0.807 170 L CB 1.613 43.697 42.059 0.041 0.000 1.226 170 L HN 0.267 nan 8.230 nan 0.000 0.433 171 S N 0.871 116.595 115.700 0.039 0.000 2.730 171 S HA 0.370 4.840 4.470 -0.000 0.000 0.284 171 S C 0.590 175.213 174.600 0.038 0.000 1.153 171 S CA -0.783 57.438 58.200 0.035 0.000 0.995 171 S CB 1.732 64.953 63.200 0.035 0.000 1.058 171 S HN 0.609 nan 8.310 nan 0.000 0.552 172 R N 0.257 120.779 120.500 0.035 0.000 2.236 172 R HA 0.065 4.405 4.340 -0.000 0.000 0.208 172 R C 0.768 177.095 176.300 0.045 0.000 1.036 172 R CA 1.378 57.502 56.100 0.040 0.000 1.001 172 R CB -0.823 29.496 30.300 0.032 0.000 0.896 172 R HN 0.723 nan 8.270 nan 0.000 0.464 173 D N -0.485 119.941 120.400 0.043 0.000 2.271 173 D HA -0.084 4.556 4.640 -0.000 0.000 0.206 173 D C 1.332 177.668 176.300 0.060 0.000 0.967 173 D CA 0.676 54.704 54.000 0.046 0.000 0.867 173 D CB 0.159 40.982 40.800 0.038 0.000 0.960 173 D HN 0.438 nan 8.370 nan 0.000 0.509 174 E N 0.928 121.164 120.200 0.060 0.000 2.072 174 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 174 E C 1.866 178.525 176.600 0.098 0.000 0.982 174 E CA 0.890 57.334 56.400 0.072 0.000 0.803 174 E CB 0.214 29.948 29.700 0.056 0.000 0.755 174 E HN 0.175 nan 8.360 nan 0.000 0.453 175 Q N 0.121 119.971 119.800 0.083 0.000 2.083 175 Q HA -0.138 4.202 4.340 -0.000 0.000 0.198 175 Q C 1.628 177.718 176.000 0.149 0.000 0.969 175 Q CA 1.479 57.348 55.803 0.109 0.000 0.838 175 Q CB 0.128 28.914 28.738 0.080 0.000 0.900 175 Q HN 0.270 nan 8.270 nan 0.000 0.436 176 D N 0.202 120.666 120.400 0.106 0.000 2.263 176 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 176 D C 1.449 177.802 176.300 0.089 0.000 0.971 176 D CA 1.112 55.165 54.000 0.090 0.000 0.867 176 D CB -0.041 40.795 40.800 0.061 0.000 0.929 176 D HN 0.286 nan 8.370 nan 0.000 0.492 177 A N -0.501 122.382 122.820 0.105 0.000 2.021 177 A HA -0.011 4.308 4.320 -0.000 0.000 0.216 177 A C 1.871 179.524 177.584 0.115 0.000 1.163 177 A CA 0.273 52.364 52.037 0.091 0.000 0.676 177 A CB -0.602 18.451 19.000 0.087 0.000 0.818 177 A HN 0.248 nan 8.150 nan 0.000 0.453 178 F N 0.567 120.531 119.950 0.022 0.000 2.293 178 F HA 0.170 4.697 4.527 -0.000 0.000 0.297 178 F C 2.321 178.131 175.800 0.017 0.000 1.089 178 F CA 0.927 58.940 58.000 0.022 0.000 1.377 178 F CB -0.019 38.998 39.000 0.028 0.000 1.051 178 F HN 0.225 nan 8.300 nan 0.000 0.511 179 A N -0.492 122.426 122.820 0.162 0.000 1.930 179 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 179 A C 2.142 179.709 177.584 -0.028 0.000 1.176 179 A CA 1.537 53.620 52.037 0.077 0.000 0.632 179 A CB -1.118 17.953 19.000 0.118 0.000 0.819 179 A HN 0.207 nan 8.150 nan 0.000 0.445 180 V N -0.220 119.681 119.914 -0.021 0.000 2.548 180 V HA -0.133 3.987 4.120 -0.000 0.000 0.249 180 V C 2.881 178.924 176.094 -0.085 0.000 1.055 180 V CA 1.566 63.840 62.300 -0.043 0.000 1.065 180 V CB -0.886 30.926 31.823 -0.019 0.000 0.681 180 V HN 0.567 nan 8.190 nan 0.000 0.462 181 A N -1.048 121.696 122.820 -0.126 0.000 2.066 181 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 181 A C 2.421 179.866 177.584 -0.232 0.000 1.157 181 A CA 1.775 53.708 52.037 -0.173 0.000 0.670 181 A CB -0.340 18.541 19.000 -0.199 0.000 0.804 181 A HN 0.441 nan 8.150 nan 0.000 0.453 182 S N -1.505 114.026 115.700 -0.282 0.000 2.503 182 S HA -0.001 4.469 4.470 -0.000 0.000 0.217 182 S C 1.861 176.390 174.600 -0.119 0.000 0.999 182 S CA 0.382 58.438 58.200 -0.239 0.000 0.914 182 S CB -0.168 62.854 63.200 -0.296 0.000 0.782 182 S HN 0.563 nan 8.310 nan 0.000 0.520 183 Q N 0.950 120.688 119.800 -0.104 0.000 2.250 183 Q HA 0.169 4.509 4.340 -0.000 0.000 0.200 183 Q C 1.462 177.411 176.000 -0.085 0.000 0.941 183 Q CA 0.698 56.452 55.803 -0.080 0.000 0.872 183 Q CB -0.330 28.363 28.738 -0.075 0.000 0.965 183 Q HN 0.665 nan 8.270 nan 0.000 0.480 184 N N 0.517 119.164 118.700 -0.088 0.000 2.250 184 N HA -0.058 4.682 4.740 -0.000 0.000 0.181 184 N C 1.648 177.105 175.510 -0.090 0.000 1.017 184 N CA 0.428 53.427 53.050 -0.086 0.000 0.866 184 N CB 0.169 38.612 38.487 -0.074 0.000 0.985 184 N HN 0.101 nan 8.380 nan 0.000 0.429 185 K N 0.989 121.333 120.400 -0.092 0.000 2.057 185 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 185 K C 2.043 178.603 176.600 -0.068 0.000 1.049 185 K CA 1.122 57.356 56.287 -0.087 0.000 0.931 185 K CB -0.025 32.418 32.500 -0.095 0.000 0.714 185 K HN 0.125 nan 8.250 nan 0.000 0.440 186 A N 1.112 123.920 122.820 -0.020 0.000 1.970 186 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 186 A C 2.008 179.616 177.584 0.040 0.000 1.170 186 A CA 1.030 53.125 52.037 0.097 0.000 0.645 186 A CB -0.220 18.860 19.000 0.134 0.000 0.816 186 A HN 0.289 nan 8.150 nan 0.000 0.447 187 E N 0.355 120.503 120.200 -0.087 0.000 2.072 187 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 187 E C 2.153 178.652 176.600 -0.168 0.000 0.985 187 E CA 0.994 57.267 56.400 -0.212 0.000 0.801 187 E CB -0.194 29.329 29.700 -0.295 0.000 0.750 187 E HN 0.482 nan 8.360 nan 0.000 0.452 188 A N 1.601 124.340 122.820 -0.136 0.000 1.845 188 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 188 A C 2.462 179.945 177.584 -0.168 0.000 1.195 188 A CA 2.210 54.170 52.037 -0.128 0.000 0.616 188 A CB -0.939 17.994 19.000 -0.111 0.000 0.832 188 A HN 0.386 nan 8.150 nan 0.000 0.443 189 A N -0.883 121.792 122.820 -0.241 0.000 1.972 189 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 189 A C 2.198 179.486 177.584 -0.494 0.000 1.169 189 A CA 1.941 53.724 52.037 -0.423 0.000 0.635 189 A CB -0.560 18.053 19.000 -0.645 0.000 0.810 189 A HN 0.728 nan 8.150 nan 0.000 0.446 190 Q N -0.091 119.524 119.800 -0.308 0.000 2.046 190 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 190 Q C 1.775 177.756 176.000 -0.031 0.000 0.975 190 Q CA 1.677 57.452 55.803 -0.047 0.000 0.836 190 Q CB -0.146 28.695 28.738 0.173 0.000 0.896 190 Q HN 0.609 nan 8.270 nan 0.000 0.428 191 K N 0.129 120.498 120.400 -0.051 0.000 2.365 191 K HA -0.096 4.224 4.320 -0.000 0.000 0.199 191 K C 1.157 177.728 176.600 -0.049 0.000 1.045 191 K CA 0.964 57.238 56.287 -0.023 0.000 0.962 191 K CB 0.191 32.680 32.500 -0.019 0.000 0.759 191 K HN 0.298 nan 8.250 nan 0.000 0.469 192 D N -0.223 120.119 120.400 -0.097 0.000 2.194 192 D HA -0.027 4.613 4.640 -0.000 0.000 0.204 192 D C 1.193 177.441 176.300 -0.087 0.000 0.964 192 D CA 1.191 55.132 54.000 -0.098 0.000 0.846 192 D CB 0.313 41.031 40.800 -0.136 0.000 0.962 192 D HN 0.377 nan 8.370 nan 0.000 0.490 193 G N 0.467 109.207 108.800 -0.099 0.000 2.144 193 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 193 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 193 G C 1.112 175.957 174.900 -0.092 0.000 0.988 193 G CA 0.119 45.181 45.100 -0.065 0.000 0.659 193 G HN 0.277 nan 8.290 nan 0.000 0.522 194 R N -0.902 119.480 120.500 -0.197 0.000 2.193 194 R HA 0.175 4.515 4.340 -0.000 0.000 0.213 194 R C 1.770 177.990 176.300 -0.133 0.000 1.055 194 R CA 1.078 57.055 56.100 -0.205 0.000 0.995 194 R CB -0.218 29.897 30.300 -0.307 0.000 0.893 194 R HN 0.389 nan 8.270 nan 0.000 0.459 195 F N 1.278 121.203 119.950 -0.043 0.000 2.512 195 F HA 0.055 4.582 4.527 -0.000 0.000 0.296 195 F C 2.225 177.968 175.800 -0.097 0.000 1.110 195 F CA 0.196 58.160 58.000 -0.061 0.000 1.446 195 F CB -0.453 38.527 39.000 -0.033 0.000 1.092 195 F HN -0.107 nan 8.300 nan 0.000 0.554 196 K N 0.715 121.160 120.400 0.076 0.000 2.034 196 K HA -0.251 4.069 4.320 -0.000 0.000 0.214 196 K C 1.654 178.208 176.600 -0.077 0.000 1.051 196 K CA 2.298 58.590 56.287 0.008 0.000 0.931 196 K CB -0.208 32.289 32.500 -0.005 0.000 0.715 196 K HN 0.031 nan 8.250 nan 0.000 0.446 197 D N 0.100 120.414 120.400 -0.143 0.000 2.144 197 D HA -0.167 4.472 4.640 -0.000 0.000 0.199 197 D C 1.936 177.843 176.300 -0.655 0.000 0.984 197 D CA 1.577 55.402 54.000 -0.292 0.000 0.834 197 D CB -0.076 40.593 40.800 -0.218 0.000 0.955 197 D HN 0.572 nan 8.370 nan 0.000 0.465 198 E N 0.491 120.228 120.200 -0.772 0.000 2.046 198 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 198 E C 0.841 177.248 176.600 -0.322 0.000 0.982 198 E CA 0.224 56.094 56.400 -0.884 0.000 0.800 198 E CB -0.281 29.139 29.700 -0.467 0.000 0.756 198 E HN 0.197 nan 8.360 nan 0.000 0.449 199 I N 2.760 123.230 120.570 -0.167 0.000 2.741 199 I HA -0.067 4.103 4.170 -0.000 0.000 0.288 199 I C -0.005 176.083 176.117 -0.047 0.000 1.192 199 I CA 0.014 61.275 61.300 -0.064 0.000 1.426 199 I CB 1.015 39.008 38.000 -0.012 0.000 1.367 199 I HN 0.016 nan 8.210 nan 0.000 0.563 200 V N 9.434 129.344 119.914 -0.008 0.000 2.398 200 V HA 0.461 4.581 4.120 -0.000 0.000 0.286 200 V C -2.183 173.950 176.094 0.064 0.000 1.026 200 V CA -2.129 60.182 62.300 0.019 0.000 0.868 200 V CB 1.598 33.436 31.823 0.025 0.000 0.982 200 V HN 0.516 nan 8.190 nan 0.000 0.443 201 P HA 0.150 nan 4.420 nan 0.000 0.265 201 P C -1.225 176.163 177.300 0.146 0.000 1.193 201 P CA 0.320 63.481 63.100 0.103 0.000 0.765 201 P CB 0.146 31.880 31.700 0.055 0.000 0.823 202 F N 3.962 123.947 119.950 0.058 0.000 2.450 202 F HA 0.459 4.986 4.527 -0.000 0.000 0.332 202 F C -0.498 175.350 175.800 0.080 0.000 1.093 202 F CA -1.024 56.997 58.000 0.035 0.000 1.003 202 F CB 0.895 39.880 39.000 -0.025 0.000 1.151 202 F HN 0.086 nan 8.300 nan 0.000 0.474 203 I N 7.137 127.247 120.570 -0.767 0.000 2.307 203 I HA 0.188 4.358 4.170 -0.000 0.000 0.289 203 I C -0.445 175.360 176.117 -0.521 0.000 1.021 203 I CA -0.728 60.296 61.300 -0.461 0.000 1.224 203 I CB 0.853 38.639 38.000 -0.357 0.000 1.376 203 I HN 0.245 nan 8.210 nan 0.000 0.470 204 V N 7.574 127.475 119.914 -0.021 0.000 2.352 204 V HA 0.097 4.217 4.120 -0.000 0.000 0.253 204 V C 0.969 177.087 176.094 0.040 0.000 1.083 204 V CA -0.721 61.675 62.300 0.160 0.000 0.993 204 V CB -0.359 31.627 31.823 0.271 0.000 1.111 204 V HN 0.525 nan 8.190 nan 0.000 0.490 205 K N 4.629 125.028 120.400 -0.001 0.000 2.307 205 K HA 0.207 4.527 4.320 -0.000 0.000 0.285 205 K C 0.829 177.438 176.600 0.015 0.000 1.073 205 K CA 0.083 56.362 56.287 -0.014 0.000 0.996 205 K CB 0.991 33.473 32.500 -0.031 0.000 0.994 205 K HN 0.777 nan 8.250 nan 0.000 0.452 206 G N 2.139 110.946 108.800 0.012 0.000 2.504 206 G HA2 0.085 4.045 3.960 -0.000 0.000 0.257 206 G HA3 0.085 4.045 3.960 -0.000 0.000 0.257 206 G C 0.878 175.782 174.900 0.006 0.000 1.451 206 G CA -0.243 44.865 45.100 0.014 0.000 1.059 206 G HN 0.550 nan 8.290 nan 0.000 0.550 207 R N -1.287 119.216 120.500 0.005 0.000 2.320 207 R HA 0.209 4.549 4.340 -0.000 0.000 0.193 207 R C 0.726 177.026 176.300 -0.000 0.000 0.885 207 R CA 0.189 56.291 56.100 0.002 0.000 1.085 207 R CB 0.123 30.425 30.300 0.004 0.000 1.253 207 R HN 0.334 nan 8.270 nan 0.000 0.636 208 K N 1.898 122.298 120.400 -0.000 0.000 3.129 208 K HA 0.325 4.645 4.320 -0.000 0.000 0.241 208 K C -0.443 176.155 176.600 -0.003 0.000 1.239 208 K CA 0.408 56.694 56.287 -0.002 0.000 1.239 208 K CB 0.713 33.212 32.500 -0.002 0.000 1.347 208 K HN 0.508 nan 8.250 nan 0.000 0.435 209 G N 1.399 110.197 108.800 -0.004 0.000 2.742 209 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.686 209 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.686 209 G C -1.162 173.736 174.900 -0.005 0.000 1.220 209 G CA -1.097 44.000 45.100 -0.005 0.000 0.783 209 G HN 0.173 nan 8.290 nan 0.000 0.646 210 D N -0.226 120.168 120.400 -0.010 0.000 2.358 210 D HA 0.654 5.294 4.640 -0.000 0.000 0.244 210 D C 0.772 177.070 176.300 -0.003 0.000 1.163 210 D CA 0.419 54.412 54.000 -0.012 0.000 0.945 210 D CB 1.256 42.039 40.800 -0.028 0.000 1.152 210 D HN 0.497 nan 8.370 nan 0.000 0.451 211 I N -0.076 120.498 120.570 0.006 0.000 2.619 211 I HA 0.125 4.295 4.170 -0.000 0.000 0.292 211 I C -0.369 175.767 176.117 0.031 0.000 1.100 211 I CA -0.547 60.763 61.300 0.017 0.000 1.043 211 I CB 2.386 40.400 38.000 0.024 0.000 1.239 211 I HN -0.004 nan 8.210 nan 0.000 0.420 212 T N 5.042 119.613 114.554 0.028 0.000 2.781 212 T HA 0.320 4.670 4.350 -0.000 0.000 0.305 212 T C -0.142 174.605 174.700 0.078 0.000 1.001 212 T CA -0.403 61.724 62.100 0.045 0.000 0.950 212 T CB 0.670 69.549 68.868 0.019 0.000 0.955 212 T HN 0.175 nan 8.240 nan 0.000 0.471 213 V N 5.155 125.164 119.914 0.158 0.000 2.389 213 V HA 0.235 4.355 4.120 -0.000 0.000 0.264 213 V C 0.806 177.007 176.094 0.179 0.000 1.049 213 V CA -0.377 62.018 62.300 0.158 0.000 0.932 213 V CB 0.429 32.382 31.823 0.217 0.000 1.011 213 V HN 0.947 nan 8.190 nan 0.000 0.475 214 D N 3.232 123.694 120.400 0.104 0.000 2.620 214 D HA 0.394 5.034 4.640 -0.000 0.000 0.260 214 D C -0.112 176.233 176.300 0.075 0.000 1.367 214 D CA 0.086 54.143 54.000 0.094 0.000 0.805 214 D CB 1.114 41.954 40.800 0.067 0.000 1.096 214 D HN 0.537 nan 8.370 nan 0.000 0.488 215 A N 0.299 123.159 122.820 0.066 0.000 2.488 215 A HA 0.426 4.746 4.320 -0.000 0.000 0.298 215 A C -0.978 176.627 177.584 0.034 0.000 1.044 215 A CA -0.810 51.263 52.037 0.060 0.000 0.693 215 A CB 1.286 20.331 19.000 0.074 0.000 1.272 215 A HN 0.031 nan 8.150 nan 0.000 0.402 216 D N 2.297 122.705 120.400 0.014 0.000 2.487 216 D HA 0.052 4.692 4.640 -0.000 0.000 0.243 216 D C 0.903 177.229 176.300 0.043 0.000 1.154 216 D CA 0.826 54.826 54.000 -0.000 0.000 0.876 216 D CB 0.983 41.737 40.800 -0.076 0.000 1.161 216 D HN 0.774 nan 8.370 nan 0.000 0.478 217 E N 1.420 121.645 120.200 0.042 0.000 2.481 217 E HA -0.096 4.254 4.350 -0.000 0.000 0.198 217 E C 1.061 177.743 176.600 0.136 0.000 1.027 217 E CA -0.210 56.225 56.400 0.060 0.000 0.900 217 E CB -0.039 29.657 29.700 -0.007 0.000 0.993 217 E HN 0.407 nan 8.360 nan 0.000 0.482 218 Y N 1.761 122.061 120.300 0.000 0.000 2.561 218 Y HA 0.233 4.782 4.550 -0.000 0.000 0.291 218 Y C 0.429 176.347 175.900 0.030 0.000 1.141 218 Y CA -0.559 57.550 58.100 0.016 0.000 1.303 218 Y CB 0.231 38.698 38.460 0.012 0.000 1.015 218 Y HN -0.043 nan 8.280 nan 0.000 0.547 219 I N 3.525 124.125 120.570 0.049 0.000 2.517 219 I HA 0.038 4.208 4.170 -0.000 0.000 0.285 219 I C -0.060 176.084 176.117 0.045 0.000 1.106 219 I CA 0.264 61.566 61.300 0.002 0.000 1.402 219 I CB 0.335 38.360 38.000 0.041 0.000 1.399 219 I HN 0.001 nan 8.210 nan 0.000 0.535 220 R N 5.187 125.671 120.500 -0.027 0.000 2.312 220 R HA 0.487 4.827 4.340 -0.000 0.000 0.311 220 R C -0.923 175.432 176.300 0.090 0.000 1.004 220 R CA -0.970 55.158 56.100 0.046 0.000 0.902 220 R CB 0.668 30.936 30.300 -0.054 0.000 1.073 220 R HN 0.450 nan 8.270 nan 0.000 0.457 221 H N 0.852 119.901 119.070 -0.036 0.000 2.580 221 H HA 0.283 4.839 4.556 -0.000 0.000 0.322 221 H C 1.056 176.368 175.328 -0.026 0.000 1.082 221 H CA 0.480 56.514 56.048 -0.024 0.000 1.383 221 H CB 1.472 31.224 29.762 -0.015 0.000 1.450 221 H HN 0.972 nan 8.280 nan 0.000 0.505 222 G N 1.869 110.701 108.800 0.052 0.000 2.291 222 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.271 222 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.271 222 G C 0.193 175.097 174.900 0.006 0.000 1.099 222 G CA -0.118 44.997 45.100 0.025 0.000 0.919 222 G HN 0.888 nan 8.290 nan 0.000 0.496 223 A N 0.777 123.589 122.820 -0.013 0.000 2.444 223 A HA 0.698 5.018 4.320 -0.000 0.000 0.273 223 A C 1.143 178.718 177.584 -0.015 0.000 1.136 223 A CA 1.050 53.075 52.037 -0.019 0.000 0.799 223 A CB 0.096 19.076 19.000 -0.035 0.000 1.081 223 A HN 1.856 nan 8.150 nan 0.000 0.509 224 T N 0.185 114.734 114.554 -0.008 0.000 2.849 224 T HA 0.435 4.785 4.350 -0.000 0.000 0.276 224 T C 0.760 175.460 174.700 -0.001 0.000 0.971 224 T CA -0.392 61.705 62.100 -0.004 0.000 0.949 224 T CB 0.603 69.470 68.868 -0.001 0.000 1.093 224 T HN 0.497 nan 8.240 nan 0.000 0.545 225 L N -0.298 120.926 121.223 0.003 0.000 2.513 225 L HA 0.349 4.689 4.340 -0.000 0.000 0.222 225 L C 1.677 178.553 176.870 0.010 0.000 1.096 225 L CA 1.237 56.083 54.840 0.009 0.000 0.857 225 L CB -0.944 41.121 42.059 0.011 0.000 1.026 225 L HN 0.802 nan 8.230 nan 0.000 0.469 226 D N -1.082 119.322 120.400 0.007 0.000 2.117 226 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 226 D C 2.328 178.632 176.300 0.006 0.000 0.982 226 D CA 1.547 55.551 54.000 0.006 0.000 0.828 226 D CB 0.233 41.035 40.800 0.004 0.000 0.967 226 D HN 0.470 nan 8.370 nan 0.000 0.464 227 S N -0.416 115.286 115.700 0.004 0.000 2.383 227 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 227 S C 1.897 176.501 174.600 0.006 0.000 1.026 227 S CA 0.640 58.842 58.200 0.003 0.000 0.981 227 S CB -0.203 62.996 63.200 -0.002 0.000 0.818 227 S HN 0.069 nan 8.310 nan 0.000 0.472 228 M N 1.948 121.554 119.600 0.010 0.000 2.254 228 M HA 0.352 4.832 4.480 -0.000 0.000 0.265 228 M C 1.969 178.283 176.300 0.024 0.000 1.066 228 M CA 1.160 56.472 55.300 0.019 0.000 1.123 228 M CB -0.583 32.031 32.600 0.024 0.000 1.388 228 M HN 0.496 nan 8.290 nan 0.000 0.425 229 A N -1.791 121.041 122.820 0.020 0.000 2.308 229 A HA 0.108 4.427 4.320 -0.000 0.000 0.217 229 A C 1.829 179.422 177.584 0.014 0.000 1.216 229 A CA 0.292 52.341 52.037 0.020 0.000 0.864 229 A CB -0.314 18.698 19.000 0.019 0.000 0.902 229 A HN 0.407 nan 8.150 nan 0.000 0.499 230 K N -0.564 119.842 120.400 0.010 0.000 2.367 230 K HA 0.322 4.642 4.320 -0.000 0.000 0.194 230 K C 0.028 176.630 176.600 0.003 0.000 1.027 230 K CA -0.152 56.139 56.287 0.006 0.000 1.075 230 K CB 0.147 32.650 32.500 0.004 0.000 0.845 230 K HN 0.396 nan 8.250 nan 0.000 0.529 231 L N 1.323 122.549 121.223 0.005 0.000 2.453 231 L HA 0.157 4.497 4.340 -0.000 0.000 0.261 231 L C 0.187 177.053 176.870 -0.006 0.000 1.179 231 L CA -0.226 54.614 54.840 -0.001 0.000 0.813 231 L CB 0.630 42.692 42.059 0.004 0.000 1.110 231 L HN -0.023 nan 8.230 nan 0.000 0.466 232 R N 1.756 122.244 120.500 -0.020 0.000 2.312 232 R HA 0.322 4.662 4.340 -0.000 0.000 0.311 232 R C -2.304 173.966 176.300 -0.049 0.000 1.004 232 R CA -1.589 54.493 56.100 -0.029 0.000 0.902 232 R CB 0.794 31.073 30.300 -0.036 0.000 1.073 232 R HN 0.314 nan 8.270 nan 0.000 0.457 233 P HA -0.085 nan 4.420 nan 0.000 0.262 233 P C -0.334 176.873 177.300 -0.154 0.000 1.182 233 P CA 0.380 63.448 63.100 -0.053 0.000 0.761 233 P CB 0.957 32.649 31.700 -0.014 0.000 0.795 234 A N 2.288 124.914 122.820 -0.322 0.000 1.984 234 A HA 0.033 4.353 4.320 -0.000 0.000 0.214 234 A C 1.080 178.195 177.584 -0.782 0.000 1.173 234 A CA 0.968 52.587 52.037 -0.697 0.000 0.673 234 A CB -0.695 17.598 19.000 -1.178 0.000 0.830 234 A HN 0.522 nan 8.150 nan 0.000 0.453 235 F N -0.660 119.252 119.950 -0.063 0.000 2.682 235 F HA 0.358 4.885 4.527 0.000 0.000 0.308 235 F C 0.113 175.869 175.800 -0.073 0.000 1.093 235 F CA -0.488 57.463 58.000 -0.082 0.000 1.244 235 F CB 0.749 39.686 39.000 -0.105 0.000 1.052 235 F HN 0.016 nan 8.300 nan 0.000 0.573 236 D N 0.006 120.436 120.400 0.050 0.000 2.891 236 D HA 0.132 4.772 4.640 -0.000 0.000 0.224 236 D C 0.239 176.535 176.300 -0.007 0.000 1.321 236 D CA -0.135 53.876 54.000 0.017 0.000 0.929 236 D CB 1.756 42.565 40.800 0.014 0.000 1.551 236 D HN -0.233 nan 8.370 nan 0.000 0.574 237 K N 0.847 121.240 120.400 -0.011 0.000 2.442 237 K HA -0.121 4.199 4.320 -0.000 0.000 0.199 237 K C 1.036 177.630 176.600 -0.010 0.000 1.044 237 K CA 0.973 57.250 56.287 -0.017 0.000 0.941 237 K CB 0.086 32.579 32.500 -0.012 0.000 0.759 237 K HN 0.498 nan 8.250 nan 0.000 0.472 238 E N -1.491 118.707 120.200 -0.005 0.000 3.306 238 E HA 0.246 4.596 4.350 -0.000 0.000 0.197 238 E C 0.313 176.914 176.600 0.002 0.000 0.980 238 E CA -0.460 55.939 56.400 -0.002 0.000 1.259 238 E CB 0.511 30.210 29.700 -0.001 0.000 1.112 238 E HN 0.081 nan 8.360 nan 0.000 0.458 239 G N 0.349 109.152 108.800 0.005 0.000 2.971 239 G HA2 0.404 4.364 3.960 -0.000 0.000 0.235 239 G HA3 0.404 4.364 3.960 -0.000 0.000 0.235 239 G C 0.624 175.538 174.900 0.023 0.000 1.351 239 G CA 0.221 45.328 45.100 0.013 0.000 1.039 239 G HN 0.109 nan 8.290 nan 0.000 0.563 240 T N -3.648 110.927 114.554 0.035 0.000 2.966 240 T HA 0.249 4.599 4.350 -0.000 0.000 0.254 240 T C 0.464 175.210 174.700 0.076 0.000 0.961 240 T CA 0.075 62.202 62.100 0.044 0.000 0.915 240 T CB 0.155 69.042 68.868 0.032 0.000 1.186 240 T HN 0.289 nan 8.240 nan 0.000 0.505 241 V N 3.764 123.744 119.914 0.110 0.000 2.546 241 V HA 0.624 4.744 4.120 -0.000 0.000 0.284 241 V C 0.788 177.020 176.094 0.229 0.000 1.050 241 V CA -0.036 62.386 62.300 0.202 0.000 0.981 241 V CB 1.027 32.990 31.823 0.233 0.000 0.990 241 V HN 0.792 nan 8.190 nan 0.000 0.474 242 T N 1.471 116.156 114.554 0.218 0.000 2.693 242 T HA 0.670 5.020 4.350 -0.000 0.000 0.278 242 T C 1.074 175.873 174.700 0.165 0.000 0.994 242 T CA 0.011 62.183 62.100 0.119 0.000 1.033 242 T CB 1.704 70.609 68.868 0.062 0.000 1.342 242 T HN 0.606 nan 8.240 nan 0.000 0.538 243 A N -0.052 122.810 122.820 0.071 0.000 1.972 243 A HA 0.251 4.571 4.320 -0.000 0.000 0.219 243 A C 2.266 179.913 177.584 0.105 0.000 1.169 243 A CA 1.893 53.987 52.037 0.094 0.000 0.635 243 A CB -1.586 17.441 19.000 0.045 0.000 0.810 243 A HN 1.109 nan 8.150 nan 0.000 0.446 244 G N 0.487 109.335 108.800 0.080 0.000 2.408 244 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.215 244 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.215 244 G C 1.116 176.066 174.900 0.083 0.000 1.156 244 G CA 1.057 46.192 45.100 0.059 0.000 0.793 244 G HN 0.764 nan 8.290 nan 0.000 0.535 245 N N 0.166 118.942 118.700 0.126 0.000 2.236 245 N HA 0.439 5.179 4.740 -0.000 0.000 0.196 245 N C 0.495 176.122 175.510 0.196 0.000 1.114 245 N CA 0.344 53.490 53.050 0.160 0.000 0.859 245 N CB 0.365 38.951 38.487 0.165 0.000 0.982 245 N HN 0.289 nan 8.380 nan 0.000 0.493 246 A N -0.576 122.358 122.820 0.190 0.000 2.281 246 A HA 0.686 5.006 4.320 -0.000 0.000 0.329 246 A C 0.152 177.706 177.584 -0.050 0.000 1.122 246 A CA -0.654 51.413 52.037 0.051 0.000 0.850 246 A CB 0.928 20.075 19.000 0.246 0.000 1.207 246 A HN 0.210 nan 8.150 nan 0.000 0.495 247 S N -1.167 114.374 115.700 -0.265 0.000 2.655 247 S HA 0.589 5.059 4.470 -0.000 0.000 0.265 247 S C 0.718 175.342 174.600 0.039 0.000 1.240 247 S CA 0.118 58.272 58.200 -0.077 0.000 0.986 247 S CB 0.695 63.771 63.200 -0.207 0.000 0.985 247 S HN 1.224 nan 8.310 nan 0.000 0.562 248 G N 0.228 109.084 108.800 0.094 0.000 2.568 248 G HA2 0.588 4.548 3.960 -0.000 0.000 0.293 248 G HA3 0.588 4.548 3.960 -0.000 0.000 0.293 248 G C -1.322 173.447 174.900 -0.219 0.000 1.347 248 G CA -0.801 44.232 45.100 -0.113 0.000 1.039 248 G HN 0.679 nan 8.290 nan 0.000 0.523 249 L N 0.196 121.212 121.223 -0.346 0.000 2.296 249 L HA 0.522 4.862 4.340 -0.000 0.000 0.286 249 L C -0.426 176.271 176.870 -0.288 0.000 1.023 249 L CA -0.627 53.992 54.840 -0.368 0.000 0.812 249 L CB 1.657 43.293 42.059 -0.703 0.000 1.223 249 L HN 0.465 nan 8.230 nan 0.000 0.421 250 N N 0.520 119.118 118.700 -0.170 0.000 2.610 250 N HA 0.505 5.245 4.740 -0.000 0.000 0.264 250 N C -1.827 173.682 175.510 -0.002 0.000 1.348 250 N CA -0.923 52.071 53.050 -0.093 0.000 0.819 250 N CB 1.929 40.319 38.487 -0.163 0.000 1.521 250 N HN 0.463 nan 8.380 nan 0.000 0.497 251 D N -0.430 120.004 120.400 0.057 0.000 2.299 251 D HA 0.799 5.439 4.640 -0.000 0.000 0.243 251 D C 0.080 176.423 176.300 0.071 0.000 0.982 251 D CA -0.287 53.760 54.000 0.077 0.000 0.924 251 D CB 1.733 42.642 40.800 0.183 0.000 1.238 251 D HN 0.684 nan 8.370 nan 0.000 0.484 252 G N -1.333 107.430 108.800 -0.062 0.000 2.347 252 G HA2 0.599 4.559 3.960 -0.000 0.000 0.303 252 G HA3 0.599 4.559 3.960 -0.000 0.000 0.303 252 G C -1.909 172.886 174.900 -0.175 0.000 1.481 252 G CA -0.191 44.837 45.100 -0.121 0.000 0.914 252 G HN 0.649 nan 8.290 nan 0.000 0.638 253 A N -0.840 121.868 122.820 -0.187 0.000 2.566 253 A HA 1.212 5.532 4.320 -0.000 0.000 0.292 253 A C -0.164 177.363 177.584 -0.094 0.000 1.112 253 A CA 0.150 52.099 52.037 -0.147 0.000 0.707 253 A CB 1.612 20.501 19.000 -0.186 0.000 1.302 253 A HN 2.723 nan 8.150 nan 0.000 0.409 254 A N -0.770 122.008 122.820 -0.069 0.000 2.594 254 A HA 0.971 5.291 4.320 -0.000 0.000 0.296 254 A C -0.692 176.872 177.584 -0.034 0.000 1.056 254 A CA 0.174 52.191 52.037 -0.034 0.000 0.693 254 A CB 0.773 19.762 19.000 -0.017 0.000 1.278 254 A HN 2.719 nan 8.150 nan 0.000 0.408 255 A N -0.109 122.705 122.820 -0.010 0.000 2.605 255 A HA 0.983 5.303 4.320 -0.000 0.000 0.294 255 A C -0.501 177.084 177.584 0.003 0.000 1.062 255 A CA 0.103 52.128 52.037 -0.021 0.000 0.682 255 A CB 0.813 19.792 19.000 -0.034 0.000 1.278 255 A HN 2.627 nan 8.150 nan 0.000 0.410 256 A N 0.547 123.356 122.820 -0.017 0.000 2.356 256 A HA 0.796 5.116 4.320 -0.000 0.000 0.323 256 A C -0.912 176.660 177.584 -0.019 0.000 1.119 256 A CA -0.488 51.542 52.037 -0.012 0.000 0.790 256 A CB 1.123 20.107 19.000 -0.027 0.000 1.273 256 A HN 1.441 nan 8.150 nan 0.000 0.452 257 L N 2.363 123.579 121.223 -0.011 0.000 2.272 257 L HA 0.577 4.917 4.340 -0.000 0.000 0.289 257 L C -1.263 175.597 176.870 -0.016 0.000 1.032 257 L CA -0.517 54.316 54.840 -0.012 0.000 0.810 257 L CB 0.644 42.703 42.059 0.000 0.000 1.205 257 L HN 0.665 nan 8.230 nan 0.000 0.422 258 L N 6.392 127.603 121.223 -0.019 0.000 2.334 258 L HA 0.704 5.044 4.340 -0.000 0.000 0.273 258 L C -0.019 176.846 176.870 -0.008 0.000 1.013 258 L CA -0.529 54.300 54.840 -0.017 0.000 0.816 258 L CB 1.802 43.846 42.059 -0.026 0.000 1.278 258 L HN 0.725 nan 8.230 nan 0.000 0.431 259 M N -0.092 119.505 119.600 -0.004 0.000 3.419 259 M HA 0.481 4.961 4.480 -0.000 0.000 0.287 259 M C -0.857 175.446 176.300 0.004 0.000 1.333 259 M CA -0.830 54.471 55.300 0.002 0.000 0.843 259 M CB 1.932 34.534 32.600 0.003 0.000 1.686 259 M HN 0.454 nan 8.290 nan 0.000 0.491 260 S N -0.589 115.115 115.700 0.008 0.000 2.632 260 S HA 0.225 4.695 4.470 -0.000 0.000 0.267 260 S C 0.597 175.203 174.600 0.010 0.000 1.276 260 S CA 0.206 58.412 58.200 0.010 0.000 0.998 260 S CB 1.503 64.711 63.200 0.012 0.000 0.953 260 S HN 0.917 nan 8.310 nan 0.000 0.547 261 E N 1.056 121.263 120.200 0.012 0.000 2.106 261 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 261 E C 2.144 178.750 176.600 0.011 0.000 0.984 261 E CA 1.036 57.443 56.400 0.012 0.000 0.806 261 E CB -0.550 29.160 29.700 0.016 0.000 0.750 261 E HN 0.843 nan 8.360 nan 0.000 0.458 262 A N 1.237 124.064 122.820 0.012 0.000 1.908 262 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 262 A C 2.023 179.613 177.584 0.010 0.000 1.181 262 A CA 1.886 53.929 52.037 0.011 0.000 0.627 262 A CB -0.600 18.406 19.000 0.011 0.000 0.818 262 A HN 0.431 nan 8.150 nan 0.000 0.445 263 E N -0.399 119.806 120.200 0.009 0.000 2.150 263 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 263 E C 2.057 178.662 176.600 0.008 0.000 0.985 263 E CA 0.861 57.266 56.400 0.008 0.000 0.814 263 E CB -0.242 29.463 29.700 0.008 0.000 0.752 263 E HN 0.554 nan 8.360 nan 0.000 0.466 264 A N 0.361 123.185 122.820 0.007 0.000 1.877 264 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 264 A C 2.336 179.924 177.584 0.007 0.000 1.186 264 A CA 1.781 53.821 52.037 0.006 0.000 0.620 264 A CB -0.940 18.063 19.000 0.004 0.000 0.822 264 A HN 0.325 nan 8.150 nan 0.000 0.443 265 S N -0.766 114.939 115.700 0.008 0.000 2.400 265 S HA -0.176 4.294 4.470 -0.000 0.000 0.232 265 S C 2.150 176.755 174.600 0.008 0.000 1.025 265 S CA 1.416 59.621 58.200 0.008 0.000 0.993 265 S CB -0.361 62.844 63.200 0.009 0.000 0.808 265 S HN 0.605 nan 8.310 nan 0.000 0.478 266 R N 0.185 120.690 120.500 0.008 0.000 2.090 266 R HA 0.118 4.457 4.340 -0.000 0.000 0.228 266 R C 2.166 178.470 176.300 0.008 0.000 1.110 266 R CA 1.086 57.191 56.100 0.008 0.000 0.973 266 R CB -0.201 30.104 30.300 0.008 0.000 0.869 266 R HN 0.357 nan 8.270 nan 0.000 0.440 267 R N -0.025 120.480 120.500 0.008 0.000 2.310 267 R HA 0.093 4.432 4.340 -0.000 0.000 0.202 267 R C 0.643 176.948 176.300 0.008 0.000 0.933 267 R CA 0.445 56.550 56.100 0.008 0.000 1.054 267 R CB 0.471 30.776 30.300 0.008 0.000 0.985 267 R HN 0.318 nan 8.270 nan 0.000 0.489 268 G N 2.014 110.819 108.800 0.008 0.000 2.323 268 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.292 268 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.292 268 G C -0.034 174.871 174.900 0.009 0.000 1.040 268 G CA 0.032 45.137 45.100 0.008 0.000 0.942 268 G HN 0.289 nan 8.290 nan 0.000 0.506 269 I N 0.176 120.751 120.570 0.008 0.000 2.312 269 I HA 0.213 4.383 4.170 -0.000 0.000 0.290 269 I C 0.528 176.647 176.117 0.004 0.000 1.008 269 I CA -0.745 60.560 61.300 0.007 0.000 1.226 269 I CB 1.617 39.621 38.000 0.006 0.000 1.371 269 I HN 0.016 nan 8.210 nan 0.000 0.468 270 Q N 8.397 128.200 119.800 0.004 0.000 2.324 270 Q HA 0.290 4.630 4.340 -0.000 0.000 0.257 270 Q C -2.351 173.643 176.000 -0.010 0.000 1.080 270 Q CA -1.594 54.209 55.803 0.000 0.000 0.907 270 Q CB 0.802 29.542 28.738 0.003 0.000 1.274 270 Q HN 0.313 nan 8.270 nan 0.000 0.434 271 P HA 0.049 nan 4.420 nan 0.000 0.275 271 P C 0.789 178.058 177.300 -0.051 0.000 1.228 271 P CA -0.616 62.467 63.100 -0.029 0.000 0.786 271 P CB 0.839 32.529 31.700 -0.017 0.000 0.927 272 L N 0.813 121.981 121.223 -0.093 0.000 2.083 272 L HA 0.102 4.442 4.340 -0.000 0.000 0.209 272 L C 1.314 178.128 176.870 -0.093 0.000 1.083 272 L CA 1.899 56.650 54.840 -0.148 0.000 0.752 272 L CB -1.720 40.174 42.059 -0.275 0.000 0.899 272 L HN 0.673 nan 8.230 nan 0.000 0.433 273 G N -1.754 107.012 108.800 -0.058 0.000 2.506 273 G HA2 0.418 4.378 3.960 -0.000 0.000 0.292 273 G HA3 0.418 4.378 3.960 -0.000 0.000 0.292 273 G C -1.301 173.601 174.900 0.005 0.000 1.425 273 G CA -0.815 44.277 45.100 -0.014 0.000 0.788 273 G HN -0.007 nan 8.290 nan 0.000 0.490 274 R N 0.005 120.527 120.500 0.036 0.000 2.460 274 R HA 0.615 4.954 4.340 -0.000 0.000 0.303 274 R C -0.460 175.870 176.300 0.051 0.000 0.968 274 R CA -0.821 55.304 56.100 0.041 0.000 0.889 274 R CB 1.017 31.349 30.300 0.054 0.000 1.123 274 R HN 0.390 nan 8.270 nan 0.000 0.455 275 I N 6.555 127.145 120.570 0.033 0.000 2.347 275 I HA -0.009 4.161 4.170 -0.000 0.000 0.294 275 I C 1.614 177.747 176.117 0.026 0.000 1.090 275 I CA -0.276 61.044 61.300 0.033 0.000 1.314 275 I CB 1.350 39.364 38.000 0.022 0.000 1.423 275 I HN 0.635 nan 8.210 nan 0.000 0.503 276 V N 3.197 123.108 119.914 -0.005 0.000 2.446 276 V HA 0.059 4.179 4.120 -0.000 0.000 0.244 276 V C 0.848 176.884 176.094 -0.096 0.000 1.039 276 V CA 1.476 63.735 62.300 -0.067 0.000 1.045 276 V CB 0.120 31.842 31.823 -0.167 0.000 0.681 276 V HN 0.773 nan 8.190 nan 0.000 0.459 277 S N -0.830 114.815 115.700 -0.091 0.000 2.661 277 S HA 0.641 5.111 4.470 -0.000 0.000 0.268 277 S C -1.326 173.351 174.600 0.128 0.000 1.162 277 S CA -0.188 57.991 58.200 -0.036 0.000 0.817 277 S CB 1.461 64.541 63.200 -0.200 0.000 1.141 277 S HN 1.484 nan 8.310 nan 0.000 0.477 278 W N 0.129 121.379 121.300 -0.084 0.000 2.923 278 W HA 0.810 5.470 4.660 -0.000 0.000 0.373 278 W C -1.814 174.686 176.519 -0.033 0.000 1.205 278 W CA -0.748 56.569 57.345 -0.046 0.000 1.180 278 W CB 0.743 30.189 29.460 -0.023 0.000 1.477 278 W HN 1.657 nan 8.180 nan 0.000 0.581 279 A N 0.935 123.659 122.820 -0.160 0.000 2.581 279 A HA 0.578 4.898 4.320 -0.000 0.000 0.294 279 A C -1.636 175.917 177.584 -0.051 0.000 1.035 279 A CA -0.012 51.690 52.037 -0.558 0.000 0.684 279 A CB 1.175 19.973 19.000 -0.337 0.000 1.282 279 A HN 0.952 nan 8.150 nan 0.000 0.417 280 T N 0.026 114.512 114.554 -0.114 0.000 2.900 280 T HA 0.740 5.090 4.350 -0.000 0.000 0.295 280 T C -1.401 173.303 174.700 0.007 0.000 1.044 280 T CA -0.248 61.907 62.100 0.092 0.000 0.995 280 T CB 1.326 70.352 68.868 0.263 0.000 1.072 280 T HN 1.566 nan 8.240 nan 0.000 0.473 281 V N 2.060 121.994 119.914 0.033 0.000 3.012 281 V HA 0.788 4.908 4.120 -0.000 0.000 0.307 281 V C 0.689 176.802 176.094 0.031 0.000 1.166 281 V CA -0.986 61.322 62.300 0.013 0.000 0.974 281 V CB 2.091 33.911 31.823 -0.005 0.000 1.040 281 V HN 1.125 nan 8.190 nan 0.000 0.428 282 G N 0.933 109.746 108.800 0.022 0.000 2.425 282 G HA2 0.710 4.670 3.960 -0.000 0.000 0.302 282 G HA3 0.710 4.670 3.960 -0.000 0.000 0.302 282 G C -0.554 174.357 174.900 0.019 0.000 1.159 282 G CA -0.168 44.946 45.100 0.024 0.000 0.865 282 G HN 1.307 nan 8.290 nan 0.000 0.515 283 V N -1.311 118.618 119.914 0.025 0.000 3.160 283 V HA 0.564 4.684 4.120 -0.000 0.000 0.310 283 V C -0.334 175.772 176.094 0.020 0.000 1.181 283 V CA -1.402 60.913 62.300 0.025 0.000 1.047 283 V CB 1.837 33.684 31.823 0.040 0.000 1.068 283 V HN 0.624 nan 8.190 nan 0.000 0.441 284 D N 2.124 122.536 120.400 0.021 0.000 2.586 284 D HA 0.100 4.740 4.640 -0.000 0.000 0.234 284 D C -1.626 174.699 176.300 0.043 0.000 1.132 284 D CA -0.602 53.410 54.000 0.020 0.000 0.860 284 D CB 1.918 42.732 40.800 0.023 0.000 1.159 284 D HN 0.426 nan 8.370 nan 0.000 0.490 285 P HA -0.147 nan 4.420 nan 0.000 0.215 285 P C 1.242 178.628 177.300 0.144 0.000 1.157 285 P CA 1.284 64.462 63.100 0.131 0.000 0.868 285 P CB 0.199 32.010 31.700 0.185 0.000 0.788 286 K N -0.437 120.014 120.400 0.086 0.000 2.144 286 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 286 K C 0.782 177.403 176.600 0.036 0.000 1.047 286 K CA 1.740 58.036 56.287 0.015 0.000 0.927 286 K CB -0.511 31.925 32.500 -0.107 0.000 0.716 286 K HN 0.177 nan 8.250 nan 0.000 0.454 287 V N -1.055 118.881 119.914 0.037 0.000 2.572 287 V HA 0.134 4.254 4.120 -0.000 0.000 0.274 287 V C 0.746 176.863 176.094 0.038 0.000 1.075 287 V CA -0.554 61.763 62.300 0.028 0.000 1.237 287 V CB 0.234 32.088 31.823 0.052 0.000 1.517 287 V HN 0.141 nan 8.190 nan 0.000 0.616 288 M N 0.654 120.284 119.600 0.049 0.000 2.267 288 M HA 0.169 4.649 4.480 -0.000 0.000 0.263 288 M C 1.748 178.078 176.300 0.049 0.000 1.063 288 M CA 2.476 57.815 55.300 0.066 0.000 1.090 288 M CB -1.139 31.518 32.600 0.096 0.000 1.392 288 M HN 0.359 nan 8.290 nan 0.000 0.422 289 G N 0.149 108.960 108.800 0.019 0.000 2.586 289 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.215 289 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.215 289 G C 1.382 176.262 174.900 -0.034 0.000 1.128 289 G CA 1.073 46.174 45.100 0.002 0.000 0.774 289 G HN 0.710 nan 8.290 nan 0.000 0.543 290 T N -2.750 111.794 114.554 -0.018 0.000 3.163 290 T HA 0.345 4.695 4.350 -0.000 0.000 0.252 290 T C 2.109 176.816 174.700 0.013 0.000 1.056 290 T CA 0.730 62.816 62.100 -0.022 0.000 0.947 290 T CB 0.785 69.679 68.868 0.043 0.000 1.016 290 T HN 0.087 nan 8.240 nan 0.000 0.554 291 G N 2.815 111.633 108.800 0.029 0.000 2.418 291 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.217 291 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.217 291 G C -0.624 174.303 174.900 0.044 0.000 1.158 291 G CA 0.503 45.630 45.100 0.044 0.000 0.771 291 G HN 0.470 nan 8.290 nan 0.000 0.545 292 P HA -0.025 nan 4.420 nan 0.000 0.219 292 P C 1.797 179.116 177.300 0.032 0.000 1.146 292 P CA 0.597 63.739 63.100 0.069 0.000 0.808 292 P CB 0.008 31.762 31.700 0.090 0.000 0.779 293 I N 0.919 121.479 120.570 -0.016 0.000 2.072 293 I HA -0.140 4.030 4.170 -0.000 0.000 0.235 293 I C -0.347 175.749 176.117 -0.034 0.000 1.058 293 I CA 1.956 63.220 61.300 -0.059 0.000 1.320 293 I CB -1.960 36.012 38.000 -0.046 0.000 1.047 293 I HN 0.033 nan 8.210 nan 0.000 0.397 294 P HA -0.087 nan 4.420 nan 0.000 0.221 294 P C 1.246 178.541 177.300 -0.008 0.000 1.150 294 P CA 1.623 64.717 63.100 -0.009 0.000 0.800 294 P CB 0.045 31.745 31.700 0.000 0.000 0.787 295 A N 0.247 123.075 122.820 0.013 0.000 1.898 295 A HA -0.076 4.243 4.320 -0.000 0.000 0.216 295 A C 2.459 180.063 177.584 0.034 0.000 1.181 295 A CA 1.783 53.835 52.037 0.025 0.000 0.620 295 A CB -1.345 17.695 19.000 0.065 0.000 0.819 295 A HN 0.157 nan 8.150 nan 0.000 0.442 296 S N -0.906 114.827 115.700 0.054 0.000 2.436 296 S HA -0.025 4.445 4.470 -0.000 0.000 0.228 296 S C 2.018 176.647 174.600 0.047 0.000 1.014 296 S CA 0.702 58.958 58.200 0.092 0.000 0.950 296 S CB -0.186 63.109 63.200 0.158 0.000 0.784 296 S HN 0.562 nan 8.310 nan 0.000 0.504 297 R N 0.968 121.467 120.500 -0.002 0.000 2.090 297 R HA 0.081 4.421 4.340 -0.000 0.000 0.228 297 R C 2.194 178.480 176.300 -0.022 0.000 1.110 297 R CA 0.734 56.826 56.100 -0.013 0.000 0.973 297 R CB -0.075 30.207 30.300 -0.031 0.000 0.869 297 R HN 0.050 nan 8.270 nan 0.000 0.440 298 K N 0.748 121.123 120.400 -0.041 0.000 2.057 298 K HA 0.007 4.327 4.320 -0.000 0.000 0.206 298 K C 1.889 178.423 176.600 -0.109 0.000 1.050 298 K CA 1.481 57.718 56.287 -0.082 0.000 0.935 298 K CB -0.270 32.165 32.500 -0.109 0.000 0.715 298 K HN 0.122 nan 8.250 nan 0.000 0.439 299 A N 0.928 123.698 122.820 -0.083 0.000 1.898 299 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 299 A C 2.387 179.898 177.584 -0.121 0.000 1.181 299 A CA 1.191 53.168 52.037 -0.100 0.000 0.620 299 A CB -0.561 18.429 19.000 -0.016 0.000 0.819 299 A HN 0.246 nan 8.150 nan 0.000 0.442 300 L N -0.933 120.269 121.223 -0.035 0.000 2.056 300 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 300 L C 2.654 179.507 176.870 -0.028 0.000 1.078 300 L CA 1.712 56.560 54.840 0.012 0.000 0.749 300 L CB -0.382 41.763 42.059 0.142 0.000 0.901 300 L HN 0.588 nan 8.230 nan 0.000 0.433 301 E N 0.208 120.389 120.200 -0.032 0.000 2.110 301 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 301 E C 2.321 178.875 176.600 -0.078 0.000 0.988 301 E CA 1.022 57.402 56.400 -0.034 0.000 0.804 301 E CB 0.148 29.825 29.700 -0.037 0.000 0.745 301 E HN 0.362 nan 8.360 nan 0.000 0.458 302 R N -0.387 120.034 120.500 -0.132 0.000 2.090 302 R HA -0.009 4.331 4.340 -0.000 0.000 0.228 302 R C 2.238 178.416 176.300 -0.204 0.000 1.110 302 R CA 0.931 56.935 56.100 -0.159 0.000 0.973 302 R CB -0.091 30.093 30.300 -0.193 0.000 0.869 302 R HN 0.117 nan 8.270 nan 0.000 0.440 303 A N 0.094 122.709 122.820 -0.342 0.000 2.119 303 A HA 0.115 4.435 4.320 -0.000 0.000 0.216 303 A C 1.403 178.798 177.584 -0.315 0.000 1.152 303 A CA 0.970 52.658 52.037 -0.582 0.000 0.708 303 A CB -0.200 17.930 19.000 -1.451 0.000 0.805 303 A HN 0.457 nan 8.150 nan 0.000 0.460 304 G N -2.785 105.957 108.800 -0.096 0.000 2.160 304 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 304 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 304 G C -0.326 174.761 174.900 0.313 0.000 1.022 304 G CA 0.235 45.390 45.100 0.091 0.000 0.741 304 G HN 0.361 nan 8.290 nan 0.000 0.508 305 W N 0.340 121.654 121.300 0.025 0.000 2.516 305 W HA 0.727 5.387 4.660 -0.000 0.000 0.343 305 W C 0.666 177.206 176.519 0.035 0.000 1.094 305 W CA -1.658 55.707 57.345 0.034 0.000 1.250 305 W CB 0.885 30.373 29.460 0.046 0.000 1.308 305 W HN 0.040 nan 8.180 nan 0.000 0.588 306 K N 1.347 121.892 120.400 0.243 0.000 2.109 306 K HA 0.366 4.686 4.320 -0.000 0.000 0.243 306 K C 1.222 177.931 176.600 0.182 0.000 1.006 306 K CA -0.728 55.654 56.287 0.158 0.000 0.917 306 K CB 1.290 33.846 32.500 0.093 0.000 1.081 306 K HN 0.289 nan 8.250 nan 0.000 0.468 307 I N 0.980 121.641 120.570 0.150 0.000 2.315 307 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 307 I C 2.190 178.413 176.117 0.176 0.000 1.117 307 I CA 1.388 62.804 61.300 0.194 0.000 1.404 307 I CB -0.477 37.602 38.000 0.132 0.000 1.071 307 I HN 0.925 nan 8.210 nan 0.000 0.419 308 G N 0.729 109.596 108.800 0.111 0.000 2.469 308 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 308 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 308 G C 1.207 176.125 174.900 0.030 0.000 1.136 308 G CA 1.062 46.206 45.100 0.073 0.000 0.759 308 G HN 0.290 nan 8.290 nan 0.000 0.562 309 D N 0.332 120.731 120.400 -0.002 0.000 2.182 309 D HA -0.045 4.594 4.640 -0.000 0.000 0.201 309 D C 1.446 177.647 176.300 -0.164 0.000 0.986 309 D CA 0.207 54.133 54.000 -0.124 0.000 0.847 309 D CB -0.267 40.385 40.800 -0.246 0.000 0.942 309 D HN 0.251 nan 8.370 nan 0.000 0.467 310 L N 1.425 122.610 121.223 -0.063 0.000 2.525 310 L HA -0.033 4.307 4.340 -0.000 0.000 0.278 310 L C 1.138 177.969 176.870 -0.064 0.000 1.218 310 L CA 0.323 55.132 54.840 -0.052 0.000 0.878 310 L CB 0.554 42.664 42.059 0.084 0.000 1.127 310 L HN -0.059 nan 8.230 nan 0.000 0.492 311 D N 2.619 122.966 120.400 -0.090 0.000 2.407 311 D HA 0.239 4.878 4.640 -0.000 0.000 0.208 311 D C -0.307 175.952 176.300 -0.068 0.000 1.083 311 D CA 0.373 54.328 54.000 -0.074 0.000 0.844 311 D CB 1.251 42.001 40.800 -0.083 0.000 0.967 311 D HN 0.148 nan 8.370 nan 0.000 0.506 312 L N 0.745 121.923 121.223 -0.075 0.000 2.592 312 L HA 0.260 4.600 4.340 -0.000 0.000 0.258 312 L C -1.689 175.105 176.870 -0.128 0.000 0.926 312 L CA -0.600 54.185 54.840 -0.091 0.000 0.885 312 L CB 2.244 44.270 42.059 -0.054 0.000 1.380 312 L HN -0.344 nan 8.230 nan 0.000 0.415 313 V N 2.754 122.538 119.914 -0.217 0.000 2.864 313 V HA 0.690 4.810 4.120 -0.000 0.000 0.314 313 V C -0.819 175.149 176.094 -0.209 0.000 1.073 313 V CA -0.687 61.421 62.300 -0.320 0.000 0.956 313 V CB 2.174 33.527 31.823 -0.784 0.000 1.023 313 V HN 0.651 nan 8.190 nan 0.000 0.435 314 E N 2.522 122.637 120.200 -0.142 0.000 2.437 314 E HA 0.538 4.888 4.350 -0.000 0.000 0.238 314 E C -0.631 175.954 176.600 -0.025 0.000 0.969 314 E CA -0.237 56.128 56.400 -0.057 0.000 0.759 314 E CB 1.730 31.431 29.700 0.001 0.000 1.283 314 E HN 0.784 nan 8.360 nan 0.000 0.416 315 A N 3.682 126.489 122.820 -0.020 0.000 2.253 315 A HA 0.303 4.623 4.320 -0.000 0.000 0.316 315 A C 0.266 177.900 177.584 0.084 0.000 1.327 315 A CA -0.661 51.425 52.037 0.081 0.000 0.917 315 A CB 0.024 19.128 19.000 0.174 0.000 1.162 315 A HN 0.392 nan 8.150 nan 0.000 0.535 316 N N 2.167 120.905 118.700 0.063 0.000 2.447 316 N HA 0.045 4.785 4.740 -0.000 0.000 0.263 316 N C -0.253 175.260 175.510 0.006 0.000 1.226 316 N CA 0.478 53.538 53.050 0.017 0.000 0.906 316 N CB 0.392 38.872 38.487 -0.011 0.000 1.060 316 N HN 0.616 nan 8.380 nan 0.000 0.468 317 E N 2.866 123.066 120.200 0.000 0.000 1.932 317 E HA 0.197 4.547 4.350 -0.000 0.000 0.259 317 E C 0.380 176.888 176.600 -0.154 0.000 1.099 317 E CA -0.431 55.983 56.400 0.022 0.000 0.970 317 E CB 0.368 30.162 29.700 0.157 0.000 1.143 317 E HN 0.675 nan 8.360 nan 0.000 0.441 318 A N 3.268 125.966 122.820 -0.204 0.000 1.930 318 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 318 A C 0.310 177.529 177.584 -0.609 0.000 1.175 318 A CA 1.140 52.942 52.037 -0.393 0.000 0.627 318 A CB 0.106 19.036 19.000 -0.118 0.000 0.815 318 A HN 0.432 nan 8.150 nan 0.000 0.443 319 F N -4.646 115.281 119.950 -0.038 0.000 2.692 319 F HA 0.584 5.110 4.527 -0.000 0.000 0.320 319 F C 1.024 176.799 175.800 -0.042 0.000 1.123 319 F CA -0.337 57.654 58.000 -0.014 0.000 0.961 319 F CB 1.411 40.387 39.000 -0.039 0.000 1.383 319 F HN -0.073 nan 8.300 nan 0.000 0.483 320 A N -0.009 122.921 122.820 0.184 0.000 2.132 320 A HA 0.389 4.709 4.320 -0.000 0.000 0.213 320 A C 1.755 179.243 177.584 -0.161 0.000 1.154 320 A CA 1.181 53.203 52.037 -0.024 0.000 0.753 320 A CB -0.813 18.261 19.000 0.124 0.000 0.826 320 A HN 0.750 nan 8.150 nan 0.000 0.469 321 A N 0.547 123.343 122.820 -0.040 0.000 1.874 321 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 321 A C 2.142 179.606 177.584 -0.200 0.000 1.189 321 A CA 1.623 53.591 52.037 -0.115 0.000 0.615 321 A CB -0.485 18.457 19.000 -0.097 0.000 0.830 321 A HN 0.605 nan 8.150 nan 0.000 0.443 322 Q N 0.024 119.747 119.800 -0.129 0.000 2.123 322 Q HA 0.194 4.534 4.340 -0.000 0.000 0.199 322 Q C 1.843 177.707 176.000 -0.227 0.000 0.966 322 Q CA 1.917 57.619 55.803 -0.168 0.000 0.845 322 Q CB -0.833 27.888 28.738 -0.028 0.000 0.907 322 Q HN 0.421 nan 8.270 nan 0.000 0.439 323 A N 0.552 123.236 122.820 -0.227 0.000 1.873 323 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 323 A C 2.335 179.676 177.584 -0.406 0.000 1.186 323 A CA 1.342 53.207 52.037 -0.287 0.000 0.616 323 A CB -1.161 17.606 19.000 -0.387 0.000 0.823 323 A HN 0.606 nan 8.150 nan 0.000 0.442 324 C N -0.954 118.007 119.300 -0.565 0.000 2.422 324 C HA 0.108 4.568 4.460 -0.000 0.000 0.279 324 C C 3.243 178.029 174.990 -0.339 0.000 1.305 324 C CA 0.688 59.454 59.018 -0.421 0.000 1.757 324 C CB -1.276 26.249 27.740 -0.357 0.000 1.962 324 C HN 0.684 nan 8.230 nan 0.000 0.499 325 A N -0.158 122.354 122.820 -0.512 0.000 2.014 325 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 325 A C 2.187 179.263 177.584 -0.847 0.000 1.163 325 A CA 1.590 53.038 52.037 -0.981 0.000 0.652 325 A CB -0.382 17.711 19.000 -1.511 0.000 0.808 325 A HN 0.381 nan 8.150 nan 0.000 0.449 326 V N 0.632 120.267 119.914 -0.463 0.000 2.535 326 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 326 V C 2.034 178.021 176.094 -0.179 0.000 1.045 326 V CA 1.640 63.775 62.300 -0.276 0.000 1.058 326 V CB -0.753 31.011 31.823 -0.099 0.000 0.689 326 V HN 0.511 nan 8.190 nan 0.000 0.461 327 N N 0.348 119.031 118.700 -0.030 0.000 2.244 327 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 327 N C 1.816 177.330 175.510 0.007 0.000 1.016 327 N CA 1.158 54.303 53.050 0.160 0.000 0.866 327 N CB -0.099 38.530 38.487 0.238 0.000 0.980 327 N HN 0.468 nan 8.380 nan 0.000 0.430 328 K N 0.290 120.659 120.400 -0.052 0.000 2.098 328 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 328 K C 1.406 178.023 176.600 0.028 0.000 1.051 328 K CA 0.726 57.025 56.287 0.021 0.000 0.957 328 K CB 0.053 32.604 32.500 0.085 0.000 0.738 328 K HN 0.023 nan 8.250 nan 0.000 0.447 329 D N 0.723 121.124 120.400 0.001 0.000 2.078 329 D HA -0.130 4.510 4.640 -0.000 0.000 0.193 329 D C 1.706 177.944 176.300 -0.103 0.000 0.990 329 D CA 1.200 55.237 54.000 0.062 0.000 0.827 329 D CB 0.083 40.952 40.800 0.115 0.000 0.975 329 D HN 0.022 nan 8.370 nan 0.000 0.451 330 L N -0.815 120.220 121.223 -0.313 0.000 2.201 330 L HA 0.101 4.441 4.340 -0.000 0.000 0.212 330 L C 1.875 178.524 176.870 -0.369 0.000 1.105 330 L CA 0.748 55.293 54.840 -0.492 0.000 0.775 330 L CB -0.513 40.889 42.059 -1.096 0.000 0.913 330 L HN 0.395 nan 8.230 nan 0.000 0.440 331 G N -0.453 108.191 108.800 -0.260 0.000 2.153 331 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.252 331 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.252 331 G C -0.083 174.870 174.900 0.087 0.000 0.994 331 G CA 0.236 45.309 45.100 -0.046 0.000 0.698 331 G HN 0.399 nan 8.290 nan 0.000 0.521 332 W N 0.436 121.760 121.300 0.041 0.000 2.150 332 W HA 0.628 5.288 4.660 -0.000 0.000 0.341 332 W C 0.019 176.561 176.519 0.038 0.000 1.276 332 W CA -2.526 54.843 57.345 0.039 0.000 1.238 332 W CB 0.187 29.673 29.460 0.044 0.000 1.128 332 W HN 0.084 nan 8.180 nan 0.000 0.581 333 D N 3.628 124.195 120.400 0.277 0.000 2.451 333 D HA 0.022 4.662 4.640 -0.000 0.000 0.254 333 D C -1.200 175.165 176.300 0.108 0.000 1.204 333 D CA -1.555 52.535 54.000 0.149 0.000 0.896 333 D CB 1.063 41.911 40.800 0.079 0.000 1.136 333 D HN 0.140 nan 8.370 nan 0.000 0.499 334 P HA -0.073 nan 4.420 nan 0.000 0.237 334 P C 1.069 178.385 177.300 0.025 0.000 1.178 334 P CA 0.431 63.588 63.100 0.095 0.000 0.766 334 P CB 0.015 31.811 31.700 0.160 0.000 0.876 335 S N 0.453 116.163 115.700 0.016 0.000 2.447 335 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 335 S C 1.748 176.325 174.600 -0.038 0.000 1.006 335 S CA 0.890 59.084 58.200 -0.010 0.000 0.957 335 S CB -1.421 61.778 63.200 -0.002 0.000 0.773 335 S HN 0.361 nan 8.310 nan 0.000 0.507 336 I N -1.159 119.376 120.570 -0.058 0.000 3.956 336 I HA 0.431 4.601 4.170 -0.000 0.000 0.333 336 I C -0.394 175.636 176.117 -0.145 0.000 1.302 336 I CA -0.486 60.760 61.300 -0.091 0.000 1.122 336 I CB 0.366 38.312 38.000 -0.090 0.000 1.013 336 I HN -0.029 nan 8.210 nan 0.000 0.405 337 V N 3.206 123.025 119.914 -0.158 0.000 2.439 337 V HA 0.287 4.407 4.120 -0.000 0.000 0.282 337 V C -0.093 175.942 176.094 -0.098 0.000 1.039 337 V CA -0.527 61.653 62.300 -0.200 0.000 0.913 337 V CB 0.541 32.227 31.823 -0.229 0.000 0.983 337 V HN 0.563 nan 8.190 nan 0.000 0.460 338 N N 2.762 121.413 118.700 -0.082 0.000 2.667 338 N HA -0.148 4.592 4.740 -0.000 0.000 0.263 338 N C 0.554 176.037 175.510 -0.045 0.000 1.038 338 N CA 0.766 53.793 53.050 -0.038 0.000 0.749 338 N CB -0.961 37.511 38.487 -0.024 0.000 0.892 338 N HN 0.463 nan 8.380 nan 0.000 0.546 339 V N -0.039 119.850 119.914 -0.041 0.000 2.548 339 V HA -0.123 3.997 4.120 -0.000 0.000 0.249 339 V C 1.459 177.523 176.094 -0.049 0.000 1.055 339 V CA 1.585 63.855 62.300 -0.050 0.000 1.065 339 V CB -0.019 31.774 31.823 -0.050 0.000 0.681 339 V HN 0.540 nan 8.190 nan 0.000 0.462 340 N N -0.124 118.569 118.700 -0.012 0.000 2.236 340 N HA 0.326 5.066 4.740 -0.000 0.000 0.196 340 N C 0.572 176.149 175.510 0.112 0.000 1.114 340 N CA 0.967 54.002 53.050 -0.024 0.000 0.859 340 N CB 1.278 39.733 38.487 -0.053 0.000 0.982 340 N HN 0.509 nan 8.380 nan 0.000 0.493 341 G N -1.228 107.616 108.800 0.072 0.000 2.371 341 G HA2 0.287 4.247 3.960 -0.000 0.000 0.663 341 G HA3 0.287 4.247 3.960 -0.000 0.000 0.663 341 G C -0.651 174.277 174.900 0.046 0.000 1.311 341 G CA -0.553 44.580 45.100 0.055 0.000 0.985 341 G HN 0.381 nan 8.290 nan 0.000 0.566 342 G N -2.135 106.672 108.800 0.012 0.000 3.105 342 G HA2 0.802 4.762 3.960 -0.000 0.000 0.277 342 G HA3 0.802 4.762 3.960 -0.000 0.000 0.277 342 G C 0.935 175.846 174.900 0.017 0.000 1.375 342 G CA 0.875 45.987 45.100 0.019 0.000 0.962 342 G HN 1.958 nan 8.290 nan 0.000 0.541 343 A N -0.840 121.983 122.820 0.004 0.000 2.206 343 A HA 0.214 4.534 4.320 -0.000 0.000 0.211 343 A C 2.117 179.725 177.584 0.040 0.000 1.158 343 A CA 0.545 52.579 52.037 -0.005 0.000 0.761 343 A CB -0.488 18.444 19.000 -0.112 0.000 0.801 343 A HN 0.508 nan 8.150 nan 0.000 0.473 344 I N -0.495 120.099 120.570 0.040 0.000 2.179 344 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 344 I C 2.856 179.014 176.117 0.067 0.000 1.088 344 I CA 1.383 62.722 61.300 0.065 0.000 1.357 344 I CB -0.187 37.852 38.000 0.065 0.000 1.051 344 I HN 0.384 nan 8.210 nan 0.000 0.409 345 A N 0.383 123.220 122.820 0.030 0.000 1.911 345 A HA 0.047 4.367 4.320 -0.000 0.000 0.212 345 A C 2.200 179.827 177.584 0.072 0.000 1.189 345 A CA 0.761 52.793 52.037 -0.008 0.000 0.639 345 A CB -0.471 18.518 19.000 -0.019 0.000 0.839 345 A HN 0.301 nan 8.150 nan 0.000 0.449 346 I N -1.052 119.567 120.570 0.082 0.000 2.406 346 I HA 0.213 4.383 4.170 -0.000 0.000 0.249 346 I C 1.337 177.546 176.117 0.153 0.000 1.122 346 I CA 1.106 62.434 61.300 0.046 0.000 1.431 346 I CB -0.184 37.780 38.000 -0.059 0.000 1.087 346 I HN 0.520 nan 8.210 nan 0.000 0.424 347 G N -0.182 108.744 108.800 0.210 0.000 2.423 347 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.684 347 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.684 347 G C -1.165 173.782 174.900 0.078 0.000 1.309 347 G CA -0.777 44.386 45.100 0.104 0.000 0.950 347 G HN 0.269 nan 8.290 nan 0.000 0.587 348 H N 0.980 119.971 119.070 -0.131 0.000 2.538 348 H HA 0.522 5.077 4.556 -0.000 0.000 0.239 348 H C -2.510 172.754 175.328 -0.107 0.000 1.401 348 H CA -1.727 54.258 56.048 -0.104 0.000 1.499 348 H CB 1.401 31.093 29.762 -0.115 0.000 1.624 348 H HN 0.429 nan 8.280 nan 0.000 0.524 349 P HA 0.102 nan 4.420 nan 0.000 0.279 349 P C 1.288 178.457 177.300 -0.217 0.000 1.318 349 P CA -0.070 62.942 63.100 -0.147 0.000 0.819 349 P CB 0.710 32.366 31.700 -0.073 0.000 0.927 350 I N 2.869 123.236 120.570 -0.339 0.000 2.065 350 I HA -0.317 3.852 4.170 -0.000 0.000 0.236 350 I C 2.547 178.564 176.117 -0.167 0.000 1.028 350 I CA 2.417 63.496 61.300 -0.368 0.000 1.299 350 I CB -1.226 36.614 38.000 -0.266 0.000 1.015 350 I HN 0.370 nan 8.210 nan 0.000 0.396 351 G N -0.286 108.442 108.800 -0.119 0.000 2.422 351 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.218 351 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.218 351 G C 1.752 176.612 174.900 -0.067 0.000 1.140 351 G CA 0.784 45.836 45.100 -0.079 0.000 0.775 351 G HN 0.547 nan 8.290 nan 0.000 0.545 352 A N 0.535 123.313 122.820 -0.071 0.000 1.970 352 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 352 A C 2.544 180.117 177.584 -0.018 0.000 1.170 352 A CA 1.798 53.803 52.037 -0.054 0.000 0.645 352 A CB -0.684 18.276 19.000 -0.065 0.000 0.816 352 A HN 0.411 nan 8.150 nan 0.000 0.447 353 S N 0.054 115.762 115.700 0.013 0.000 2.380 353 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 353 S C 2.036 176.672 174.600 0.060 0.000 1.043 353 S CA 2.209 60.458 58.200 0.081 0.000 1.038 353 S CB -0.745 62.594 63.200 0.232 0.000 0.872 353 S HN 0.709 nan 8.310 nan 0.000 0.456 354 G N 0.328 109.154 108.800 0.043 0.000 2.418 354 G HA2 0.026 3.985 3.960 -0.000 0.000 0.217 354 G HA3 0.026 3.985 3.960 -0.000 0.000 0.217 354 G C 1.635 176.544 174.900 0.016 0.000 1.158 354 G CA 0.882 46.002 45.100 0.033 0.000 0.771 354 G HN 0.759 nan 8.290 nan 0.000 0.545 355 A N -0.119 122.700 122.820 -0.002 0.000 2.067 355 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 355 A C 2.332 179.925 177.584 0.015 0.000 1.156 355 A CA 1.181 53.214 52.037 -0.006 0.000 0.683 355 A CB -0.264 18.718 19.000 -0.031 0.000 0.808 355 A HN 0.228 nan 8.150 nan 0.000 0.455 356 R N 0.711 121.221 120.500 0.016 0.000 2.057 356 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 356 R C 2.020 178.344 176.300 0.039 0.000 1.136 356 R CA 1.888 58.000 56.100 0.020 0.000 0.952 356 R CB -0.605 29.701 30.300 0.010 0.000 0.848 356 R HN 0.729 nan 8.270 nan 0.000 0.430 357 I N -1.008 119.587 120.570 0.041 0.000 2.676 357 I HA -0.117 4.053 4.170 -0.000 0.000 0.259 357 I C 2.086 178.239 176.117 0.060 0.000 1.194 357 I CA 0.772 62.102 61.300 0.050 0.000 1.473 357 I CB -0.291 37.735 38.000 0.044 0.000 1.096 357 I HN -0.002 nan 8.210 nan 0.000 0.443 358 L N 1.980 123.234 121.223 0.053 0.000 2.046 358 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 358 L C 2.255 179.169 176.870 0.073 0.000 1.077 358 L CA 1.832 56.701 54.840 0.048 0.000 0.747 358 L CB -1.116 40.959 42.059 0.026 0.000 0.896 358 L HN 0.298 nan 8.230 nan 0.000 0.432 359 N N -1.232 117.539 118.700 0.119 0.000 2.043 359 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 359 N C 1.510 177.225 175.510 0.341 0.000 1.037 359 N CA 2.136 55.342 53.050 0.259 0.000 0.851 359 N CB -0.154 38.480 38.487 0.244 0.000 1.027 359 N HN 0.443 nan 8.380 nan 0.000 0.422 360 T N 1.970 116.656 114.554 0.220 0.000 2.746 360 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 360 T C 2.017 176.825 174.700 0.181 0.000 1.039 360 T CA 0.707 62.942 62.100 0.225 0.000 1.142 360 T CB -0.345 68.626 68.868 0.171 0.000 0.866 360 T HN 0.130 nan 8.240 nan 0.000 0.444 361 L N 0.522 121.813 121.223 0.113 0.000 2.056 361 L HA 0.108 4.447 4.340 -0.000 0.000 0.207 361 L C 2.132 179.026 176.870 0.039 0.000 1.078 361 L CA 1.493 56.370 54.840 0.062 0.000 0.749 361 L CB -0.440 41.643 42.059 0.039 0.000 0.901 361 L HN 0.217 nan 8.230 nan 0.000 0.433 362 L N -1.930 119.296 121.223 0.005 0.000 2.217 362 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 362 L C 1.973 178.710 176.870 -0.222 0.000 1.107 362 L CA 0.926 55.679 54.840 -0.145 0.000 0.783 362 L CB -0.310 41.579 42.059 -0.283 0.000 0.919 362 L HN 0.214 nan 8.230 nan 0.000 0.442 363 F N -0.616 119.355 119.950 0.034 0.000 2.530 363 F HA -0.050 4.477 4.527 -0.000 0.000 0.292 363 F C 2.493 178.306 175.800 0.021 0.000 1.109 363 F CA 0.388 58.407 58.000 0.032 0.000 1.450 363 F CB 0.183 39.212 39.000 0.049 0.000 1.114 363 F HN -0.018 nan 8.300 nan 0.000 0.560 364 E N 0.460 120.761 120.200 0.169 0.000 2.170 364 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 364 E C 2.101 178.724 176.600 0.038 0.000 0.981 364 E CA 1.105 57.557 56.400 0.085 0.000 0.830 364 E CB -0.180 29.557 29.700 0.063 0.000 0.775 364 E HN 0.296 nan 8.360 nan 0.000 0.470 365 M N 0.070 119.683 119.600 0.021 0.000 2.117 365 M HA -0.141 4.338 4.480 -0.000 0.000 0.262 365 M C 2.282 178.579 176.300 -0.006 0.000 1.065 365 M CA 1.538 56.836 55.300 -0.003 0.000 1.114 365 M CB -0.155 32.437 32.600 -0.013 0.000 1.361 365 M HN -0.006 nan 8.290 nan 0.000 0.408 366 K N 0.418 120.815 120.400 -0.006 0.000 2.097 366 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 366 K C 2.098 178.711 176.600 0.022 0.000 1.049 366 K CA 1.533 57.820 56.287 0.001 0.000 0.933 366 K CB -0.032 32.468 32.500 -0.000 0.000 0.717 366 K HN 0.245 nan 8.250 nan 0.000 0.442 367 R N 0.824 121.347 120.500 0.037 0.000 2.066 367 R HA -0.068 4.272 4.340 -0.000 0.000 0.224 367 R C 2.165 178.471 176.300 0.009 0.000 1.122 367 R CA 1.335 57.454 56.100 0.031 0.000 0.974 367 R CB -0.152 30.173 30.300 0.042 0.000 0.871 367 R HN 0.204 nan 8.270 nan 0.000 0.435 368 R N -0.551 119.950 120.500 0.002 0.000 2.310 368 R HA 0.202 4.542 4.340 -0.000 0.000 0.202 368 R C 0.591 176.883 176.300 -0.013 0.000 0.933 368 R CA 0.694 56.788 56.100 -0.010 0.000 1.054 368 R CB 0.177 30.467 30.300 -0.017 0.000 0.985 368 R HN 0.343 nan 8.270 nan 0.000 0.489 369 G N 0.444 109.238 108.800 -0.011 0.000 2.225 369 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 369 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 369 G C 0.073 174.959 174.900 -0.024 0.000 1.060 369 G CA 0.049 45.139 45.100 -0.015 0.000 0.833 369 G HN 0.674 nan 8.290 nan 0.000 0.498 370 A N -0.651 122.153 122.820 -0.026 0.000 2.320 370 A HA 0.780 5.100 4.320 -0.000 0.000 0.287 370 A C 1.255 178.815 177.584 -0.040 0.000 1.181 370 A CA 0.408 52.422 52.037 -0.037 0.000 0.831 370 A CB 0.445 19.423 19.000 -0.037 0.000 1.102 370 A HN 0.504 nan 8.150 nan 0.000 0.513 371 R N 1.720 122.184 120.500 -0.060 0.000 2.052 371 R HA 0.051 4.390 4.340 -0.000 0.000 0.226 371 R C 0.240 176.496 176.300 -0.073 0.000 1.145 371 R CA 1.114 57.177 56.100 -0.063 0.000 0.952 371 R CB -0.226 30.025 30.300 -0.083 0.000 0.847 371 R HN 0.685 nan 8.270 nan 0.000 0.431 372 K N -0.091 120.217 120.400 -0.154 0.000 2.106 372 K HA 0.619 4.939 4.320 -0.000 0.000 0.246 372 K C -0.305 176.259 176.600 -0.060 0.000 0.987 372 K CA -0.457 55.701 56.287 -0.215 0.000 0.904 372 K CB 1.819 33.911 32.500 -0.680 0.000 1.071 372 K HN 0.274 nan 8.250 nan 0.000 0.453 373 G N 0.991 109.852 108.800 0.103 0.000 2.658 373 G HA2 0.400 4.359 3.960 -0.000 0.000 0.301 373 G HA3 0.400 4.359 3.960 -0.000 0.000 0.301 373 G C -2.191 172.834 174.900 0.210 0.000 1.481 373 G CA -0.749 44.420 45.100 0.116 0.000 0.931 373 G HN 0.477 nan 8.290 nan 0.000 0.573 374 L N 2.008 123.317 121.223 0.144 0.000 2.385 374 L HA 0.911 5.251 4.340 -0.000 0.000 0.273 374 L C 0.078 176.992 176.870 0.074 0.000 0.990 374 L CA -0.820 54.116 54.840 0.159 0.000 0.821 374 L CB 1.844 44.045 42.059 0.236 0.000 1.279 374 L HN 0.927 nan 8.230 nan 0.000 0.412 375 A N 3.072 125.946 122.820 0.090 0.000 2.325 375 A HA 0.819 5.139 4.320 -0.000 0.000 0.333 375 A C -0.464 177.188 177.584 0.112 0.000 1.155 375 A CA -0.367 51.714 52.037 0.072 0.000 0.814 375 A CB 1.751 20.789 19.000 0.064 0.000 1.206 375 A HN 0.686 nan 8.150 nan 0.000 0.482 376 T N 0.551 115.174 114.554 0.115 0.000 2.868 376 T HA 0.678 5.028 4.350 -0.000 0.000 0.306 376 T C -1.597 173.174 174.700 0.119 0.000 1.224 376 T CA -0.285 61.904 62.100 0.148 0.000 1.012 376 T CB 0.619 69.628 68.868 0.235 0.000 1.221 376 T HN 0.638 nan 8.240 nan 0.000 0.499 377 L N 1.784 123.077 121.223 0.115 0.000 2.540 377 L HA 0.716 5.055 4.340 -0.000 0.000 0.256 377 L C -0.394 176.531 176.870 0.093 0.000 1.001 377 L CA -0.906 53.990 54.840 0.094 0.000 0.843 377 L CB 2.026 44.141 42.059 0.092 0.000 1.436 377 L HN 0.984 nan 8.230 nan 0.000 0.410 378 C N 0.074 119.424 119.300 0.083 0.000 2.391 378 C HA 0.901 5.361 4.460 -0.000 0.000 0.339 378 C C -0.246 174.808 174.990 0.107 0.000 1.205 378 C CA -0.911 58.159 59.018 0.086 0.000 1.937 378 C CB 0.292 28.077 27.740 0.075 0.000 2.341 378 C HN 0.609 nan 8.230 nan 0.000 0.516 379 I N 2.158 122.791 120.570 0.105 0.000 2.545 379 I HA 0.547 4.717 4.170 -0.000 0.000 0.292 379 I C 0.978 177.163 176.117 0.113 0.000 1.040 379 I CA -0.307 61.058 61.300 0.109 0.000 1.068 379 I CB 1.801 39.861 38.000 0.100 0.000 1.251 379 I HN 1.033 nan 8.210 nan 0.000 0.424 380 G N 2.548 111.415 108.800 0.111 0.000 2.491 380 G HA2 0.406 4.366 3.960 -0.000 0.000 0.242 380 G HA3 0.406 4.366 3.960 -0.000 0.000 0.242 380 G C 0.932 175.917 174.900 0.141 0.000 1.266 380 G CA 0.564 45.733 45.100 0.114 0.000 0.844 380 G HN 1.170 nan 8.290 nan 0.000 0.571 381 G N -0.015 108.906 108.800 0.201 0.000 2.268 381 G HA2 0.237 4.197 3.960 -0.000 0.000 0.240 381 G HA3 0.237 4.197 3.960 -0.000 0.000 0.240 381 G C 1.157 176.197 174.900 0.234 0.000 1.010 381 G CA 0.937 46.245 45.100 0.347 0.000 0.618 381 G HN 2.747 nan 8.290 nan 0.000 0.516 382 G N -0.745 108.144 108.800 0.148 0.000 2.798 382 G HA2 0.262 4.222 3.960 -0.000 0.000 0.167 382 G HA3 0.262 4.222 3.960 -0.000 0.000 0.167 382 G C -0.230 174.714 174.900 0.074 0.000 1.082 382 G CA 0.554 45.709 45.100 0.092 0.000 0.905 382 G HN 1.112 nan 8.290 nan 0.000 0.514 383 M N -0.653 118.998 119.600 0.084 0.000 2.704 383 M HA 0.799 5.279 4.480 -0.000 0.000 0.284 383 M C 0.366 176.715 176.300 0.081 0.000 1.275 383 M CA -0.470 54.876 55.300 0.078 0.000 0.811 383 M CB 2.368 35.020 32.600 0.088 0.000 1.741 383 M HN 0.618 nan 8.290 nan 0.000 0.458 384 G N -0.081 108.768 108.800 0.082 0.000 2.619 384 G HA2 0.734 4.694 3.960 -0.000 0.000 0.296 384 G HA3 0.734 4.694 3.960 -0.000 0.000 0.296 384 G C -2.273 172.695 174.900 0.113 0.000 1.334 384 G CA -0.650 44.503 45.100 0.088 0.000 0.934 384 G HN 0.569 nan 8.290 nan 0.000 0.476 385 V N -0.340 119.652 119.914 0.130 0.000 2.932 385 V HA 0.908 5.028 4.120 -0.000 0.000 0.307 385 V C -0.822 175.375 176.094 0.171 0.000 1.147 385 V CA 0.083 62.489 62.300 0.176 0.000 0.951 385 V CB 1.805 33.737 31.823 0.183 0.000 1.031 385 V HN 1.870 nan 8.190 nan 0.000 0.426 386 A N 6.474 129.419 122.820 0.210 0.000 2.594 386 A HA 0.929 5.249 4.320 -0.000 0.000 0.295 386 A C -1.252 176.466 177.584 0.224 0.000 1.071 386 A CA -0.518 51.631 52.037 0.186 0.000 0.685 386 A CB 2.128 21.222 19.000 0.157 0.000 1.285 386 A HN 1.269 nan 8.150 nan 0.000 0.405 387 M N 1.990 121.696 119.600 0.177 0.000 2.238 387 M HA 0.438 4.918 4.480 -0.000 0.000 0.278 387 M C -1.632 174.735 176.300 0.111 0.000 1.040 387 M CA -0.259 55.143 55.300 0.170 0.000 0.969 387 M CB 1.185 33.871 32.600 0.144 0.000 1.694 387 M HN 0.759 nan 8.290 nan 0.000 0.472 388 C N 4.912 124.238 119.300 0.043 0.000 2.539 388 C HA 0.653 5.113 4.460 -0.000 0.000 0.392 388 C C -0.066 174.956 174.990 0.053 0.000 1.269 388 C CA -0.553 58.463 59.018 -0.003 0.000 2.250 388 C CB 0.095 27.585 27.740 -0.416 0.000 2.584 388 C HN 0.625 nan 8.230 nan 0.000 0.589 389 I N 2.279 122.985 120.570 0.227 0.000 2.619 389 I HA 0.472 4.642 4.170 -0.000 0.000 0.292 389 I C -0.291 176.035 176.117 0.349 0.000 1.100 389 I CA -0.216 61.211 61.300 0.212 0.000 1.043 389 I CB 1.614 39.689 38.000 0.125 0.000 1.239 389 I HN 0.752 nan 8.210 nan 0.000 0.420 390 E N 3.037 123.393 120.200 0.261 0.000 2.288 390 E HA 0.544 4.893 4.350 -0.000 0.000 0.268 390 E C -0.711 175.951 176.600 0.104 0.000 0.885 390 E CA -0.471 56.065 56.400 0.227 0.000 0.767 390 E CB 2.087 31.972 29.700 0.308 0.000 1.220 390 E HN 0.658 nan 8.360 nan 0.000 0.427 391 S N 3.878 119.612 115.700 0.057 0.000 2.585 391 S HA 0.549 5.019 4.470 -0.000 0.000 0.277 391 S C -0.136 174.476 174.600 0.021 0.000 1.241 391 S CA -0.712 57.502 58.200 0.022 0.000 1.041 391 S CB 0.602 63.803 63.200 0.001 0.000 0.987 391 S HN 0.468 nan 8.310 nan 0.000 0.512 392 L N 0.000 121.229 121.223 0.010 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 392 L CA 0.000 54.846 54.840 0.010 0.000 0.813 392 L CB 0.000 42.065 42.059 0.010 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502