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 3hf9_1_Z DATA FIRST_RESID 2 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.732 174.700 0.054 0.000 1.109 2 T CA 0.000 62.132 62.100 0.053 0.000 1.349 2 T CB 0.000 68.908 68.868 0.067 0.000 0.612 3 I N 2.203 122.808 120.570 0.058 0.000 2.603 3 I HA 0.789 4.959 4.170 -0.001 0.000 0.300 3 I C -0.328 175.834 176.117 0.075 0.000 1.017 3 I CA -1.073 60.266 61.300 0.065 0.000 1.098 3 I CB 1.817 39.857 38.000 0.067 0.000 1.279 3 I HN 0.437 nan 8.210 nan 0.000 0.437 4 V N 3.610 123.574 119.914 0.083 0.000 2.841 4 V HA 0.889 5.008 4.120 -0.001 0.000 0.310 4 V C -0.615 175.541 176.094 0.104 0.000 1.090 4 V CA -0.458 61.896 62.300 0.091 0.000 0.930 4 V CB 2.245 34.119 31.823 0.084 0.000 1.014 4 V HN 0.965 nan 8.190 nan 0.000 0.425 5 A N 5.144 128.034 122.820 0.116 0.000 2.488 5 A HA 0.970 5.289 4.320 -0.001 0.000 0.298 5 A C -1.604 176.065 177.584 0.143 0.000 1.044 5 A CA -0.482 51.633 52.037 0.129 0.000 0.693 5 A CB 1.735 20.810 19.000 0.125 0.000 1.272 5 A HN 1.453 nan 8.150 nan 0.000 0.402 6 L N -1.094 120.231 121.223 0.170 0.000 2.466 6 L HA 0.751 5.090 4.340 -0.001 0.000 0.258 6 L C -0.745 176.269 176.870 0.240 0.000 0.973 6 L CA -0.832 54.127 54.840 0.197 0.000 0.826 6 L CB 1.527 43.721 42.059 0.225 0.000 1.372 6 L HN 0.501 nan 8.230 nan 0.000 0.409 7 K N 1.925 122.461 120.400 0.227 0.000 2.249 7 K HA 0.532 4.851 4.320 -0.001 0.000 0.280 7 K C -1.199 175.580 176.600 0.298 0.000 1.033 7 K CA -0.341 56.046 56.287 0.167 0.000 0.946 7 K CB 0.821 33.378 32.500 0.096 0.000 1.005 7 K HN 0.709 nan 8.250 nan 0.000 0.469 8 Y N 0.006 120.403 120.300 0.162 0.000 2.659 8 Y HA 0.577 5.127 4.550 -0.001 0.000 0.333 8 Y C -2.807 173.141 175.900 0.081 0.000 1.064 8 Y CA -3.776 54.392 58.100 0.112 0.000 1.141 8 Y CB 0.050 38.564 38.460 0.089 0.000 1.316 8 Y HN 0.366 nan 8.280 nan 0.000 0.509 9 P HA 0.247 nan 4.420 nan 0.000 0.269 9 P C 0.508 177.858 177.300 0.084 0.000 1.252 9 P CA 1.476 64.632 63.100 0.093 0.000 0.780 9 P CB 0.591 32.363 31.700 0.119 0.000 0.829 10 G N 2.098 110.863 108.800 -0.059 0.000 2.179 10 G HA2 0.057 4.017 3.960 -0.001 0.000 0.220 10 G HA3 0.057 4.017 3.960 -0.001 0.000 0.220 10 G C 0.271 175.134 174.900 -0.062 0.000 0.990 10 G CA -0.301 44.814 45.100 0.025 0.000 0.646 10 G HN 0.926 nan 8.290 nan 0.000 0.517 11 G N -1.932 106.506 108.800 -0.603 0.000 2.490 11 G HA2 0.780 4.739 3.960 -0.001 0.000 0.308 11 G HA3 0.780 4.739 3.960 -0.001 0.000 0.308 11 G C -0.966 173.551 174.900 -0.638 0.000 1.286 11 G CA 0.615 45.385 45.100 -0.550 0.000 0.825 11 G HN 1.666 nan 8.290 nan 0.000 0.479 12 V N -2.536 117.274 119.914 -0.174 0.000 2.962 12 V HA 0.903 5.023 4.120 -0.001 0.000 0.313 12 V C -0.598 175.667 176.094 0.286 0.000 1.099 12 V CA -1.079 61.257 62.300 0.061 0.000 0.971 12 V CB 1.210 33.090 31.823 0.095 0.000 1.028 12 V HN 1.530 nan 8.190 nan 0.000 0.430 13 V N 4.131 124.234 119.914 0.315 0.000 2.680 13 V HA 0.835 4.955 4.120 -0.001 0.000 0.309 13 V C -0.654 175.552 176.094 0.187 0.000 1.052 13 V CA -0.614 61.842 62.300 0.260 0.000 0.908 13 V CB 1.849 33.817 31.823 0.242 0.000 1.001 13 V HN 1.192 nan 8.190 nan 0.000 0.431 14 M N 6.209 125.900 119.600 0.151 0.000 2.393 14 M HA 0.897 5.377 4.480 -0.001 0.000 0.299 14 M C -1.173 175.188 176.300 0.102 0.000 1.103 14 M CA -0.327 55.050 55.300 0.128 0.000 0.910 14 M CB 1.965 34.645 32.600 0.133 0.000 1.659 14 M HN 1.006 nan 8.290 nan 0.000 0.445 15 A N 2.589 125.463 122.820 0.091 0.000 2.587 15 A HA 0.988 5.308 4.320 -0.001 0.000 0.293 15 A C -0.984 176.640 177.584 0.067 0.000 1.087 15 A CA -0.352 51.729 52.037 0.073 0.000 0.692 15 A CB 1.969 21.014 19.000 0.076 0.000 1.291 15 A HN 1.070 nan 8.150 nan 0.000 0.407 16 G N 0.841 109.674 108.800 0.054 0.000 2.759 16 G HA2 0.544 4.504 3.960 -0.001 0.000 0.297 16 G HA3 0.544 4.504 3.960 -0.001 0.000 0.297 16 G C -1.128 173.796 174.900 0.041 0.000 1.434 16 G CA -0.164 44.964 45.100 0.047 0.000 0.980 16 G HN 0.960 nan 8.290 nan 0.000 0.531 17 D N 0.287 120.710 120.400 0.040 0.000 2.393 17 D HA 0.198 4.838 4.640 -0.001 0.000 0.246 17 D C 0.320 176.632 176.300 0.021 0.000 1.275 17 D CA -0.474 53.545 54.000 0.031 0.000 0.979 17 D CB 1.301 42.114 40.800 0.021 0.000 1.101 17 D HN 0.252 nan 8.370 nan 0.000 0.505 18 R N -0.887 119.619 120.500 0.010 0.000 2.476 18 R HA 0.145 4.484 4.340 -0.001 0.000 0.276 18 R C 0.614 176.915 176.300 0.001 0.000 0.941 18 R CA -0.467 55.637 56.100 0.007 0.000 1.088 18 R CB -0.109 30.194 30.300 0.004 0.000 1.216 18 R HN 0.451 nan 8.270 nan 0.000 0.533 19 R N 1.638 122.136 120.500 -0.003 0.000 2.560 19 R HA 0.243 4.583 4.340 -0.001 0.000 0.270 19 R C -0.501 175.801 176.300 0.003 0.000 1.074 19 R CA 0.117 56.212 56.100 -0.007 0.000 1.140 19 R CB 0.808 31.098 30.300 -0.016 0.000 1.073 19 R HN 0.073 nan 8.270 nan 0.000 0.527 20 S N 0.568 116.270 115.700 0.003 0.000 2.543 20 S HA 0.487 4.956 4.470 -0.001 0.000 0.271 20 S C -1.027 173.575 174.600 0.002 0.000 1.148 20 S CA -0.741 57.463 58.200 0.006 0.000 0.914 20 S CB 1.623 64.832 63.200 0.014 0.000 1.096 20 S HN 0.736 nan 8.310 nan 0.000 0.471 21 T N -0.210 114.346 114.554 0.002 0.000 2.912 21 T HA 0.663 5.013 4.350 -0.001 0.000 0.288 21 T C -0.638 174.063 174.700 0.001 0.000 1.030 21 T CA -0.700 61.399 62.100 -0.001 0.000 1.020 21 T CB 1.745 70.612 68.868 -0.003 0.000 1.056 21 T HN 0.721 nan 8.240 nan 0.000 0.480 22 Q N 0.811 120.611 119.800 -0.000 0.000 2.644 22 Q HA 0.506 4.846 4.340 -0.001 0.000 0.245 22 Q C 0.822 176.822 176.000 -0.001 0.000 1.064 22 Q CA 0.536 56.339 55.803 0.000 0.000 0.860 22 Q CB -0.226 28.512 28.738 0.001 0.000 1.145 22 Q HN 1.300 nan 8.270 nan 0.000 0.515 23 G N 2.746 111.546 108.800 -0.001 0.000 2.536 23 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.277 23 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.277 23 G C 0.582 175.480 174.900 -0.003 0.000 1.155 23 G CA 0.240 45.339 45.100 -0.001 0.000 0.960 23 G HN 0.548 nan 8.290 nan 0.000 0.544 24 N N 0.600 119.298 118.700 -0.004 0.000 2.415 24 N HA 0.184 4.923 4.740 -0.001 0.000 0.176 24 N C 1.305 176.810 175.510 -0.008 0.000 1.042 24 N CA 0.525 53.571 53.050 -0.006 0.000 0.902 24 N CB -0.100 38.383 38.487 -0.007 0.000 0.986 24 N HN 0.552 nan 8.380 nan 0.000 0.447 25 M N 0.826 120.422 119.600 -0.006 0.000 2.238 25 M HA 0.158 4.638 4.480 -0.001 0.000 0.347 25 M C 0.071 176.367 176.300 -0.007 0.000 1.173 25 M CA 0.203 55.499 55.300 -0.007 0.000 1.147 25 M CB 1.200 33.797 32.600 -0.005 0.000 1.547 25 M HN -0.129 nan 8.290 nan 0.000 0.455 26 I N 2.365 122.929 120.570 -0.010 0.000 2.379 26 I HA 0.030 4.199 4.170 -0.001 0.000 0.290 26 I C 0.913 177.026 176.117 -0.006 0.000 1.063 26 I CA 0.038 61.332 61.300 -0.010 0.000 1.351 26 I CB 0.864 38.855 38.000 -0.015 0.000 1.410 26 I HN 0.841 nan 8.210 nan 0.000 0.505 27 S N 3.571 119.270 115.700 -0.003 0.000 2.524 27 S HA 0.336 4.805 4.470 -0.001 0.000 0.215 27 S C 0.581 175.183 174.600 0.003 0.000 0.986 27 S CA -0.129 58.071 58.200 0.001 0.000 0.911 27 S CB 0.537 63.739 63.200 0.003 0.000 0.805 27 S HN 0.729 nan 8.310 nan 0.000 0.501 28 G N 0.450 109.251 108.800 0.001 0.000 2.768 28 G HA2 0.533 4.492 3.960 -0.001 0.000 0.297 28 G HA3 0.533 4.492 3.960 -0.001 0.000 0.297 28 G C -0.276 174.623 174.900 -0.002 0.000 1.430 28 G CA -0.957 44.146 45.100 0.004 0.000 1.030 28 G HN 0.102 nan 8.290 nan 0.000 0.553 29 R N 0.521 121.019 120.500 -0.003 0.000 2.446 29 R HA 0.157 4.497 4.340 -0.001 0.000 0.254 29 R C 0.275 176.571 176.300 -0.007 0.000 0.918 29 R CA 0.325 56.417 56.100 -0.013 0.000 1.069 29 R CB 1.028 31.315 30.300 -0.021 0.000 1.194 29 R HN 0.632 nan 8.270 nan 0.000 0.534 30 D N 0.339 120.743 120.400 0.007 0.000 2.433 30 D HA 0.033 4.673 4.640 -0.001 0.000 0.211 30 D C 0.417 176.732 176.300 0.025 0.000 1.114 30 D CA -0.130 53.881 54.000 0.017 0.000 0.837 30 D CB 0.333 41.147 40.800 0.022 0.000 0.984 30 D HN -0.201 nan 8.370 nan 0.000 0.505 31 V N 2.196 122.125 119.914 0.025 0.000 2.509 31 V HA -0.029 4.090 4.120 -0.001 0.000 0.297 31 V C 0.872 176.982 176.094 0.027 0.000 1.014 31 V CA 0.257 62.580 62.300 0.038 0.000 1.127 31 V CB -0.033 31.812 31.823 0.037 0.000 0.925 31 V HN 0.042 nan 8.190 nan 0.000 0.480 32 R N 4.767 125.285 120.500 0.031 0.000 2.221 32 R HA 0.331 4.670 4.340 -0.001 0.000 0.327 32 R C 0.414 176.702 176.300 -0.019 0.000 1.033 32 R CA -0.400 55.657 56.100 -0.071 0.000 0.887 32 R CB 1.232 31.405 30.300 -0.213 0.000 1.057 32 R HN 0.632 nan 8.270 nan 0.000 0.455 33 K N 0.899 121.272 120.400 -0.044 0.000 2.391 33 K HA 0.162 4.482 4.320 -0.001 0.000 0.197 33 K C -0.026 176.612 176.600 0.063 0.000 1.087 33 K CA 0.212 56.537 56.287 0.064 0.000 1.012 33 K CB 1.150 33.684 32.500 0.057 0.000 0.925 33 K HN 0.202 nan 8.250 nan 0.000 0.547 34 V N 1.967 121.818 119.914 -0.106 0.000 2.417 34 V HA 0.351 4.471 4.120 -0.001 0.000 0.291 34 V C -1.103 174.854 176.094 -0.229 0.000 1.024 34 V CA -0.701 61.573 62.300 -0.043 0.000 0.861 34 V CB 0.702 32.519 31.823 -0.011 0.000 0.985 34 V HN 0.050 nan 8.190 nan 0.000 0.436 35 Y N 3.517 123.879 120.300 0.104 0.000 2.576 35 Y HA 0.608 5.158 4.550 -0.001 0.000 0.346 35 Y C 0.116 176.082 175.900 0.111 0.000 1.018 35 Y CA -1.000 57.159 58.100 0.098 0.000 1.050 35 Y CB 2.079 40.597 38.460 0.097 0.000 1.280 35 Y HN 0.418 nan 8.280 nan 0.000 0.474 36 I N 2.026 122.755 120.570 0.266 0.000 2.297 36 I HA 0.115 4.285 4.170 -0.001 0.000 0.291 36 I C 0.948 177.168 176.117 0.172 0.000 1.033 36 I CA -0.190 61.224 61.300 0.189 0.000 1.253 36 I CB 1.299 39.376 38.000 0.130 0.000 1.396 36 I HN 0.859 nan 8.210 nan 0.000 0.476 37 T N 1.263 115.930 114.554 0.188 0.000 2.777 37 T HA -0.089 4.260 4.350 -0.001 0.000 0.266 37 T C 0.426 175.148 174.700 0.037 0.000 1.040 37 T CA 1.095 63.280 62.100 0.142 0.000 1.141 37 T CB -0.158 68.872 68.868 0.270 0.000 0.868 37 T HN 0.750 nan 8.240 nan 0.000 0.444 38 D N -0.787 119.645 120.400 0.054 0.000 2.759 38 D HA 0.200 4.839 4.640 -0.001 0.000 0.321 38 D C -0.063 176.236 176.300 -0.001 0.000 1.267 38 D CA -0.712 53.290 54.000 0.003 0.000 0.933 38 D CB 0.320 41.106 40.800 -0.022 0.000 1.431 38 D HN -0.152 nan 8.370 nan 0.000 0.504 39 D N -0.798 119.546 120.400 -0.094 0.000 2.123 39 D HA -0.142 4.497 4.640 -0.001 0.000 0.196 39 D C 0.860 177.024 176.300 -0.225 0.000 0.992 39 D CA 1.498 55.356 54.000 -0.237 0.000 0.833 39 D CB 0.051 40.576 40.800 -0.459 0.000 0.954 39 D HN 0.448 nan 8.370 nan 0.000 0.455 40 Y N 0.027 120.387 120.300 0.101 0.000 2.485 40 Y HA 0.102 4.651 4.550 -0.001 0.000 0.260 40 Y C 0.791 176.814 175.900 0.204 0.000 1.173 40 Y CA -0.398 57.791 58.100 0.149 0.000 1.252 40 Y CB 0.821 39.390 38.460 0.181 0.000 1.123 40 Y HN -0.127 nan 8.280 nan 0.000 0.524 41 T N -1.718 113.017 114.554 0.302 0.000 2.883 41 T HA 0.881 5.231 4.350 -0.001 0.000 0.301 41 T C -0.896 173.957 174.700 0.256 0.000 1.158 41 T CA -0.783 61.505 62.100 0.313 0.000 1.007 41 T CB 2.242 71.320 68.868 0.349 0.000 1.186 41 T HN 0.033 nan 8.240 nan 0.000 0.499 42 A N 1.300 124.280 122.820 0.268 0.000 2.587 42 A HA 0.939 5.259 4.320 -0.001 0.000 0.293 42 A C -0.165 177.569 177.584 0.250 0.000 1.087 42 A CA -0.603 51.581 52.037 0.244 0.000 0.692 42 A CB 1.608 20.729 19.000 0.201 0.000 1.291 42 A HN 1.725 nan 8.150 nan 0.000 0.407 43 T N -1.026 113.681 114.554 0.255 0.000 2.861 43 T HA 0.758 5.108 4.350 -0.001 0.000 0.287 43 T C -0.037 174.797 174.700 0.223 0.000 1.003 43 T CA 0.011 62.254 62.100 0.237 0.000 0.977 43 T CB 1.625 70.653 68.868 0.268 0.000 0.996 43 T HN 1.735 nan 8.240 nan 0.000 0.448 44 G N 2.060 110.961 108.800 0.168 0.000 2.461 44 G HA2 0.663 4.623 3.960 -0.001 0.000 0.323 44 G HA3 0.663 4.623 3.960 -0.001 0.000 0.323 44 G C -1.291 173.659 174.900 0.084 0.000 1.229 44 G CA -0.849 44.331 45.100 0.133 0.000 0.941 44 G HN 0.738 nan 8.290 nan 0.000 0.477 45 I N 1.102 121.710 120.570 0.064 0.000 2.465 45 I HA 0.459 4.629 4.170 -0.001 0.000 0.291 45 I C 0.648 176.770 176.117 0.007 0.000 1.014 45 I CA -0.869 60.420 61.300 -0.020 0.000 1.093 45 I CB 2.307 40.253 38.000 -0.090 0.000 1.267 45 I HN 0.564 nan 8.210 nan 0.000 0.431 46 A N 4.868 127.684 122.820 -0.007 0.000 3.063 46 A HA 0.714 5.034 4.320 -0.001 0.000 0.263 46 A C 0.573 178.156 177.584 -0.001 0.000 1.736 46 A CA 0.300 52.343 52.037 0.009 0.000 1.408 46 A CB -1.235 17.772 19.000 0.012 0.000 1.108 46 A HN 0.870 nan 8.150 nan 0.000 0.621 47 G N -0.564 108.239 108.800 0.006 0.000 3.135 47 G HA2 0.577 4.537 3.960 -0.001 0.000 0.278 47 G HA3 0.577 4.537 3.960 -0.001 0.000 0.278 47 G C 0.142 175.054 174.900 0.019 0.000 1.302 47 G CA 0.226 45.326 45.100 0.000 0.000 0.880 47 G HN 0.690 nan 8.290 nan 0.000 0.574 48 T N -1.877 112.687 114.554 0.016 0.000 2.802 48 T HA 0.425 4.774 4.350 -0.001 0.000 0.305 48 T C 1.862 176.591 174.700 0.048 0.000 1.053 48 T CA 0.943 63.059 62.100 0.026 0.000 1.058 48 T CB 1.103 69.983 68.868 0.019 0.000 0.988 48 T HN 1.338 nan 8.240 nan 0.000 0.539 49 A N 2.119 124.972 122.820 0.055 0.000 1.892 49 A HA 0.068 4.387 4.320 -0.001 0.000 0.218 49 A C 2.727 180.364 177.584 0.088 0.000 1.188 49 A CA 2.319 54.407 52.037 0.084 0.000 0.631 49 A CB -1.626 17.418 19.000 0.074 0.000 0.822 49 A HN 1.351 nan 8.150 nan 0.000 0.447 50 A N -0.750 122.102 122.820 0.054 0.000 1.877 50 A HA 0.022 4.341 4.320 -0.001 0.000 0.216 50 A C 2.246 179.854 177.584 0.039 0.000 1.186 50 A CA 1.780 53.840 52.037 0.038 0.000 0.620 50 A CB -0.985 18.030 19.000 0.025 0.000 0.822 50 A HN 0.432 nan 8.150 nan 0.000 0.443 51 V N 0.013 119.952 119.914 0.040 0.000 2.287 51 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 51 V C 3.068 179.206 176.094 0.074 0.000 1.053 51 V CA 2.010 64.334 62.300 0.040 0.000 1.027 51 V CB -1.353 30.472 31.823 0.004 0.000 0.646 51 V HN 0.619 nan 8.190 nan 0.000 0.447 52 A N 0.163 123.038 122.820 0.092 0.000 1.908 52 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 52 A C 2.338 180.001 177.584 0.131 0.000 1.181 52 A CA 2.422 54.558 52.037 0.165 0.000 0.627 52 A CB -0.678 18.466 19.000 0.240 0.000 0.818 52 A HN 0.420 nan 8.150 nan 0.000 0.445 53 V N -0.597 119.315 119.914 -0.003 0.000 2.239 53 V HA -0.164 3.956 4.120 -0.001 0.000 0.242 53 V C 2.350 178.350 176.094 -0.158 0.000 1.038 53 V CA 1.701 63.809 62.300 -0.319 0.000 1.002 53 V CB -1.169 30.503 31.823 -0.252 0.000 0.641 53 V HN 0.423 nan 8.190 nan 0.000 0.449 54 E N 0.005 120.178 120.200 -0.045 0.000 2.147 54 E HA -0.256 4.093 4.350 -0.001 0.000 0.199 54 E C 1.932 178.548 176.600 0.028 0.000 1.005 54 E CA 1.900 58.293 56.400 -0.012 0.000 0.810 54 E CB -0.472 29.239 29.700 0.017 0.000 0.736 54 E HN 0.690 nan 8.360 nan 0.000 0.460 55 F N 0.935 120.847 119.950 -0.064 0.000 2.084 55 F HA -0.134 4.393 4.527 -0.001 0.000 0.296 55 F C 2.333 178.121 175.800 -0.019 0.000 1.111 55 F CA 1.561 59.531 58.000 -0.049 0.000 1.224 55 F CB -0.326 38.639 39.000 -0.060 0.000 0.991 55 F HN 0.004 nan 8.300 nan 0.000 0.471 56 A N 0.704 123.567 122.820 0.071 0.000 1.873 56 A HA -0.281 4.039 4.320 -0.001 0.000 0.218 56 A C 2.295 179.836 177.584 -0.072 0.000 1.193 56 A CA 2.082 54.130 52.037 0.017 0.000 0.629 56 A CB -1.083 17.953 19.000 0.059 0.000 0.826 56 A HN 0.496 nan 8.150 nan 0.000 0.447 57 R N -1.031 119.393 120.500 -0.127 0.000 2.112 57 R HA -0.207 4.132 4.340 -0.001 0.000 0.242 57 R C 2.079 178.314 176.300 -0.109 0.000 1.137 57 R CA 2.012 58.042 56.100 -0.116 0.000 0.944 57 R CB -0.540 29.689 30.300 -0.118 0.000 0.857 57 R HN 0.432 nan 8.270 nan 0.000 0.435 58 L N -0.002 121.140 121.223 -0.135 0.000 2.012 58 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 58 L C 2.066 178.848 176.870 -0.146 0.000 1.073 58 L CA 1.896 56.646 54.840 -0.150 0.000 0.748 58 L CB -1.137 40.810 42.059 -0.186 0.000 0.891 58 L HN 0.293 nan 8.230 nan 0.000 0.431 59 Y N 0.229 120.305 120.300 -0.374 0.000 2.181 59 Y HA -0.205 4.345 4.550 -0.001 0.000 0.288 59 Y C 2.401 178.195 175.900 -0.176 0.000 1.146 59 Y CA 1.647 59.548 58.100 -0.331 0.000 1.164 59 Y CB -0.794 37.416 38.460 -0.417 0.000 0.982 59 Y HN 0.265 nan 8.280 nan 0.000 0.515 60 A N -0.761 121.968 122.820 -0.153 0.000 1.902 60 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 60 A C 2.433 179.921 177.584 -0.160 0.000 1.181 60 A CA 2.003 53.933 52.037 -0.179 0.000 0.623 60 A CB -1.341 17.616 19.000 -0.071 0.000 0.818 60 A HN 0.313 nan 8.150 nan 0.000 0.443 61 V N 0.135 119.977 119.914 -0.120 0.000 2.287 61 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 61 V C 2.538 178.587 176.094 -0.075 0.000 1.053 61 V CA 2.323 64.573 62.300 -0.084 0.000 1.027 61 V CB -0.760 31.011 31.823 -0.087 0.000 0.646 61 V HN 0.602 nan 8.190 nan 0.000 0.447 62 E N -0.183 119.939 120.200 -0.130 0.000 2.038 62 E HA -0.226 4.123 4.350 -0.001 0.000 0.195 62 E C 2.270 178.832 176.600 -0.064 0.000 1.000 62 E CA 1.632 57.975 56.400 -0.096 0.000 0.803 62 E CB -0.243 29.384 29.700 -0.123 0.000 0.750 62 E HN 0.518 nan 8.360 nan 0.000 0.448 63 L N 0.463 121.545 121.223 -0.235 0.000 2.012 63 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 63 L C 2.736 179.589 176.870 -0.027 0.000 1.073 63 L CA 1.774 56.492 54.840 -0.205 0.000 0.748 63 L CB -0.550 41.289 42.059 -0.368 0.000 0.891 63 L HN 0.217 nan 8.230 nan 0.000 0.431 64 E N -0.710 119.472 120.200 -0.031 0.000 2.072 64 E HA -0.273 4.076 4.350 -0.001 0.000 0.190 64 E C 2.256 178.889 176.600 0.056 0.000 0.982 64 E CA 0.950 57.355 56.400 0.009 0.000 0.803 64 E CB -0.211 29.483 29.700 -0.011 0.000 0.755 64 E HN 0.451 nan 8.360 nan 0.000 0.453 65 H N -0.561 118.495 119.070 -0.024 0.000 2.289 65 H HA -0.261 4.294 4.556 -0.001 0.000 0.294 65 H C 1.998 177.333 175.328 0.011 0.000 1.095 65 H CA 2.222 58.263 56.048 -0.013 0.000 1.256 65 H CB -0.382 29.372 29.762 -0.014 0.000 1.359 65 H HN 0.401 nan 8.280 nan 0.000 0.487 66 Y N 1.418 121.713 120.300 -0.009 0.000 2.128 66 Y HA -0.227 4.322 4.550 -0.001 0.000 0.284 66 Y C 2.844 178.686 175.900 -0.097 0.000 1.154 66 Y CA 2.198 60.257 58.100 -0.069 0.000 1.149 66 Y CB -0.376 38.065 38.460 -0.032 0.000 0.976 66 Y HN 0.341 nan 8.280 nan 0.000 0.505 67 E N 0.232 120.471 120.200 0.065 0.000 2.077 67 E HA -0.246 4.104 4.350 -0.001 0.000 0.193 67 E C 2.082 178.602 176.600 -0.133 0.000 0.989 67 E CA 1.570 57.961 56.400 -0.015 0.000 0.800 67 E CB -0.094 29.637 29.700 0.051 0.000 0.746 67 E HN 0.508 nan 8.360 nan 0.000 0.452 68 K N 0.138 120.457 120.400 -0.133 0.000 2.097 68 K HA -0.119 4.201 4.320 -0.001 0.000 0.206 68 K C 2.293 178.766 176.600 -0.211 0.000 1.049 68 K CA 1.095 57.293 56.287 -0.147 0.000 0.933 68 K CB -0.083 32.342 32.500 -0.126 0.000 0.717 68 K HN 0.231 nan 8.250 nan 0.000 0.442 69 L N 0.775 121.808 121.223 -0.318 0.000 2.056 69 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 69 L C 1.804 178.487 176.870 -0.311 0.000 1.078 69 L CA 1.075 55.717 54.840 -0.329 0.000 0.749 69 L CB -0.082 41.730 42.059 -0.411 0.000 0.901 69 L HN 0.149 nan 8.230 nan 0.000 0.433 70 E N -0.959 118.987 120.200 -0.422 0.000 2.498 70 E HA 0.141 4.491 4.350 -0.001 0.000 0.203 70 E C 1.507 177.976 176.600 -0.218 0.000 1.013 70 E CA 0.754 56.922 56.400 -0.387 0.000 0.927 70 E CB 1.078 30.356 29.700 -0.703 0.000 1.012 70 E HN 0.430 nan 8.360 nan 0.000 0.482 71 G N 1.244 109.942 108.800 -0.169 0.000 2.320 71 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.242 71 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.242 71 G C 0.559 175.441 174.900 -0.030 0.000 1.033 71 G CA 0.560 45.611 45.100 -0.081 0.000 0.620 71 G HN 0.326 nan 8.290 nan 0.000 0.517 72 V N -2.785 117.121 119.914 -0.013 0.000 3.102 72 V HA 0.909 5.028 4.120 -0.001 0.000 0.312 72 V C -2.699 173.498 176.094 0.171 0.000 1.135 72 V CA -2.606 59.741 62.300 0.079 0.000 1.022 72 V CB 1.939 33.830 31.823 0.114 0.000 1.056 72 V HN 0.081 nan 8.190 nan 0.000 0.436 73 P HA 0.389 nan 4.420 nan 0.000 0.274 73 P C -0.246 177.148 177.300 0.157 0.000 1.237 73 P CA -0.402 62.805 63.100 0.179 0.000 0.793 73 P CB 0.435 32.196 31.700 0.102 0.000 0.977 74 L N 0.806 121.999 121.223 -0.051 0.000 2.483 74 L HA 0.095 4.434 4.340 -0.001 0.000 0.275 74 L C 1.409 178.189 176.870 -0.150 0.000 1.220 74 L CA 0.120 54.795 54.840 -0.275 0.000 0.833 74 L CB -0.283 41.484 42.059 -0.486 0.000 1.102 74 L HN 0.492 nan 8.230 nan 0.000 0.490 75 T N -1.674 112.794 114.554 -0.144 0.000 2.766 75 T HA 0.008 4.358 4.350 -0.001 0.000 0.295 75 T C 0.896 175.547 174.700 -0.082 0.000 1.024 75 T CA -0.288 61.738 62.100 -0.123 0.000 1.018 75 T CB 0.451 69.284 68.868 -0.057 0.000 1.002 75 T HN 0.429 nan 8.240 nan 0.000 0.532 76 F N 1.580 121.436 119.950 -0.157 0.000 2.095 76 F HA -0.006 4.520 4.527 -0.001 0.000 0.298 76 F C 2.675 178.399 175.800 -0.125 0.000 1.104 76 F CA 1.836 59.768 58.000 -0.113 0.000 1.232 76 F CB -1.097 37.845 39.000 -0.096 0.000 0.987 76 F HN 0.773 nan 8.300 nan 0.000 0.475 77 A N 0.230 123.006 122.820 -0.074 0.000 1.917 77 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 77 A C 2.538 179.945 177.584 -0.295 0.000 1.182 77 A CA 1.992 53.905 52.037 -0.207 0.000 0.633 77 A CB -1.846 17.090 19.000 -0.107 0.000 0.819 77 A HN 0.519 nan 8.150 nan 0.000 0.448 78 G N -0.400 108.257 108.800 -0.239 0.000 2.446 78 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.217 78 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.217 78 G C 1.664 176.387 174.900 -0.295 0.000 1.168 78 G CA 1.191 46.133 45.100 -0.264 0.000 0.771 78 G HN 0.605 nan 8.290 nan 0.000 0.551 79 K N -0.031 120.173 120.400 -0.327 0.000 2.044 79 K HA -0.053 4.266 4.320 -0.001 0.000 0.210 79 K C 2.454 178.919 176.600 -0.225 0.000 1.049 79 K CA 1.280 57.404 56.287 -0.272 0.000 0.927 79 K CB -0.317 31.985 32.500 -0.330 0.000 0.713 79 K HN 0.335 nan 8.250 nan 0.000 0.443 80 I N 1.348 121.641 120.570 -0.462 0.000 2.163 80 I HA -0.313 3.857 4.170 -0.001 0.000 0.243 80 I C 2.320 178.235 176.117 -0.338 0.000 1.085 80 I CA 1.065 62.104 61.300 -0.434 0.000 1.347 80 I CB -0.401 37.200 38.000 -0.666 0.000 1.044 80 I HN 0.236 nan 8.210 nan 0.000 0.408 81 N N 1.089 119.573 118.700 -0.361 0.000 2.036 81 N HA -0.211 4.529 4.740 -0.001 0.000 0.195 81 N C 1.935 177.383 175.510 -0.104 0.000 1.037 81 N CA 1.607 54.507 53.050 -0.250 0.000 0.855 81 N CB -0.058 38.305 38.487 -0.206 0.000 1.033 81 N HN 0.056 nan 8.380 nan 0.000 0.423 82 R N 0.646 121.102 120.500 -0.075 0.000 2.091 82 R HA -0.074 4.265 4.340 -0.001 0.000 0.238 82 R C 2.210 178.551 176.300 0.069 0.000 1.136 82 R CA 0.486 56.587 56.100 0.003 0.000 0.959 82 R CB -1.415 28.883 30.300 -0.003 0.000 0.856 82 R HN 0.397 nan 8.270 nan 0.000 0.437 83 L N 0.335 121.617 121.223 0.098 0.000 1.989 83 L HA -0.209 4.130 4.340 -0.001 0.000 0.211 83 L C 2.224 179.082 176.870 -0.021 0.000 1.071 83 L CA 1.950 56.746 54.840 -0.074 0.000 0.749 83 L CB -0.535 41.421 42.059 -0.170 0.000 0.890 83 L HN 0.206 nan 8.230 nan 0.000 0.431 84 A N -0.128 122.764 122.820 0.119 0.000 1.902 84 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 84 A C 2.081 179.743 177.584 0.131 0.000 1.181 84 A CA 1.572 53.774 52.037 0.274 0.000 0.623 84 A CB -0.660 18.550 19.000 0.350 0.000 0.818 84 A HN 0.479 nan 8.150 nan 0.000 0.443 85 I N -0.853 119.761 120.570 0.073 0.000 2.208 85 I HA -0.326 3.844 4.170 -0.001 0.000 0.245 85 I C 2.722 178.859 176.117 0.034 0.000 1.097 85 I CA 2.034 63.364 61.300 0.051 0.000 1.363 85 I CB -0.234 37.783 38.000 0.029 0.000 1.051 85 I HN 0.521 nan 8.210 nan 0.000 0.413 86 M N 0.289 119.899 119.600 0.016 0.000 2.117 86 M HA -0.187 4.292 4.480 -0.001 0.000 0.262 86 M C 2.270 178.598 176.300 0.046 0.000 1.065 86 M CA 1.803 57.110 55.300 0.011 0.000 1.114 86 M CB -0.015 32.560 32.600 -0.042 0.000 1.361 86 M HN 0.012 nan 8.290 nan 0.000 0.408 87 V N 0.811 120.723 119.914 -0.004 0.000 2.295 87 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 87 V C 2.376 178.456 176.094 -0.023 0.000 1.049 87 V CA 2.135 64.385 62.300 -0.083 0.000 1.024 87 V CB -0.816 30.769 31.823 -0.396 0.000 0.648 87 V HN 0.512 nan 8.190 nan 0.000 0.447 88 R N -0.013 120.502 120.500 0.026 0.000 2.120 88 R HA -0.098 4.241 4.340 -0.001 0.000 0.234 88 R C 2.414 178.732 176.300 0.029 0.000 1.123 88 R CA 1.247 57.374 56.100 0.045 0.000 0.975 88 R CB -0.736 29.609 30.300 0.075 0.000 0.866 88 R HN 0.614 nan 8.270 nan 0.000 0.446 89 G N 1.067 109.884 108.800 0.028 0.000 2.422 89 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 89 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 89 G C 1.171 176.083 174.900 0.019 0.000 1.146 89 G CA 0.675 45.789 45.100 0.023 0.000 0.769 89 G HN 0.263 nan 8.290 nan 0.000 0.547 90 N N 0.068 118.781 118.700 0.022 0.000 2.424 90 N HA 0.101 4.841 4.740 -0.001 0.000 0.178 90 N C 1.958 177.467 175.510 -0.001 0.000 1.060 90 N CA 0.192 53.252 53.050 0.016 0.000 0.901 90 N CB 0.045 38.551 38.487 0.033 0.000 0.979 90 N HN 0.275 nan 8.380 nan 0.000 0.451 91 L N 0.146 121.367 121.223 -0.004 0.000 2.554 91 L HA 0.172 4.511 4.340 -0.001 0.000 0.226 91 L C 1.995 178.867 176.870 0.003 0.000 1.137 91 L CA 0.078 54.914 54.840 -0.005 0.000 0.863 91 L CB -0.156 41.901 42.059 -0.003 0.000 0.985 91 L HN 0.067 nan 8.230 nan 0.000 0.451 92 A N 0.356 123.181 122.820 0.008 0.000 2.014 92 A HA 0.168 4.487 4.320 -0.001 0.000 0.218 92 A C 1.507 179.094 177.584 0.005 0.000 1.163 92 A CA 1.050 53.092 52.037 0.008 0.000 0.652 92 A CB -0.246 18.760 19.000 0.011 0.000 0.808 92 A HN 0.327 nan 8.150 nan 0.000 0.449 100 A N 1.633 124.384 122.820 -0.114 0.000 2.506 100 A HA 0.664 4.984 4.320 -0.001 0.000 0.320 100 A C -0.381 177.059 177.584 -0.240 0.000 1.424 100 A CA -0.164 51.774 52.037 -0.164 0.000 1.044 100 A CB 0.138 19.020 19.000 -0.198 0.000 1.140 100 A HN 0.236 nan 8.150 nan 0.000 0.538 101 L N 4.622 125.751 121.223 -0.157 0.000 2.257 101 L HA 0.430 4.769 4.340 -0.001 0.000 0.290 101 L C -2.170 174.630 176.870 -0.116 0.000 1.044 101 L CA -2.073 52.686 54.840 -0.134 0.000 0.810 101 L CB 0.628 42.682 42.059 -0.009 0.000 1.193 101 L HN 0.381 nan 8.230 nan 0.000 0.425 102 P HA 0.327 nan 4.420 nan 0.000 0.276 102 P C -0.775 176.607 177.300 0.136 0.000 1.252 102 P CA -0.559 62.470 63.100 -0.118 0.000 0.802 102 P CB 1.245 32.770 31.700 -0.292 0.000 1.035 103 L N 1.910 123.215 121.223 0.137 0.000 2.406 103 L HA 0.475 4.815 4.340 -0.001 0.000 0.272 103 L C -1.230 175.755 176.870 0.191 0.000 0.980 103 L CA -1.076 53.869 54.840 0.176 0.000 0.831 103 L CB 1.643 43.778 42.059 0.127 0.000 1.253 103 L HN 0.260 nan 8.230 nan 0.000 0.406 104 L N 4.844 126.202 121.223 0.225 0.000 2.296 104 L HA 0.788 5.127 4.340 -0.001 0.000 0.286 104 L C -0.413 176.600 176.870 0.239 0.000 1.023 104 L CA 0.051 55.029 54.840 0.231 0.000 0.812 104 L CB 1.608 43.809 42.059 0.237 0.000 1.223 104 L HN 0.648 nan 8.230 nan 0.000 0.421 105 A N 3.455 126.419 122.820 0.240 0.000 2.342 105 A HA 0.942 5.262 4.320 -0.001 0.000 0.323 105 A C -0.206 177.547 177.584 0.282 0.000 1.125 105 A CA 0.133 52.307 52.037 0.228 0.000 0.785 105 A CB 1.233 20.345 19.000 0.186 0.000 1.221 105 A HN 0.947 nan 8.150 nan 0.000 0.463 106 G N -0.539 108.414 108.800 0.255 0.000 2.684 106 G HA2 0.533 4.492 3.960 -0.001 0.000 0.290 106 G HA3 0.533 4.492 3.960 -0.001 0.000 0.290 106 G C -2.073 172.876 174.900 0.081 0.000 1.425 106 G CA -0.413 44.864 45.100 0.295 0.000 0.822 106 G HN 0.812 nan 8.290 nan 0.000 0.482 107 Y N 0.684 120.959 120.300 -0.042 0.000 2.350 107 Y HA 0.526 5.076 4.550 -0.001 0.000 0.338 107 Y C -1.002 174.698 175.900 -0.333 0.000 0.961 107 Y CA -0.828 57.137 58.100 -0.226 0.000 1.100 107 Y CB 2.297 40.647 38.460 -0.183 0.000 1.179 107 Y HN 0.459 nan 8.280 nan 0.000 0.454 108 D N 6.645 126.658 120.400 -0.645 0.000 2.428 108 D HA 0.142 4.781 4.640 -0.001 0.000 0.221 108 D C 1.215 177.311 176.300 -0.340 0.000 1.123 108 D CA -0.184 53.555 54.000 -0.436 0.000 0.869 108 D CB 0.495 41.010 40.800 -0.475 0.000 1.032 108 D HN 0.651 nan 8.370 nan 0.000 0.506 109 I N 1.329 121.814 120.570 -0.142 0.000 2.394 109 I HA -0.168 4.001 4.170 -0.001 0.000 0.251 109 I C 0.965 177.165 176.117 0.139 0.000 1.136 109 I CA 0.782 62.089 61.300 0.012 0.000 1.425 109 I CB -0.566 37.460 38.000 0.043 0.000 1.079 109 I HN 0.267 nan 8.210 nan 0.000 0.425 110 H N 2.115 121.154 119.070 -0.052 0.000 2.567 110 H HA 0.340 4.896 4.556 -0.001 0.000 0.276 110 H C 1.079 176.368 175.328 -0.066 0.000 1.016 110 H CA -0.162 55.867 56.048 -0.032 0.000 1.186 110 H CB -0.656 29.106 29.762 0.001 0.000 1.351 110 H HN 0.456 nan 8.280 nan 0.000 0.605 111 A N 0.486 123.296 122.820 -0.017 0.000 2.440 111 A HA 0.247 4.566 4.320 -0.001 0.000 0.251 111 A C 1.609 179.152 177.584 -0.069 0.000 1.089 111 A CA 0.245 52.228 52.037 -0.089 0.000 0.779 111 A CB 0.361 19.231 19.000 -0.217 0.000 1.022 111 A HN 0.459 nan 8.150 nan 0.000 0.492 112 S N 1.422 117.090 115.700 -0.054 0.000 2.359 112 S HA -0.143 4.326 4.470 -0.001 0.000 0.224 112 S C 0.618 175.190 174.600 -0.047 0.000 1.035 112 S CA 1.442 59.617 58.200 -0.041 0.000 1.018 112 S CB -0.353 62.828 63.200 -0.032 0.000 0.876 112 S HN 0.802 nan 8.310 nan 0.000 0.448 113 D N 2.409 122.770 120.400 -0.066 0.000 2.373 113 D HA 0.417 5.056 4.640 -0.001 0.000 0.227 113 D C -2.203 174.041 176.300 -0.093 0.000 1.091 113 D CA -2.709 51.254 54.000 -0.062 0.000 0.840 113 D CB 1.625 42.391 40.800 -0.056 0.000 1.060 113 D HN -0.039 nan 8.370 nan 0.000 0.502 114 P HA -0.079 nan 4.420 nan 0.000 0.226 114 P C 1.229 178.519 177.300 -0.016 0.000 1.153 114 P CA 0.606 63.691 63.100 -0.024 0.000 0.777 114 P CB 0.404 32.142 31.700 0.063 0.000 0.794 115 Q N -0.116 119.667 119.800 -0.027 0.000 2.079 115 Q HA -0.052 4.287 4.340 -0.001 0.000 0.200 115 Q C 1.322 177.276 176.000 -0.076 0.000 0.974 115 Q CA 1.739 57.528 55.803 -0.023 0.000 0.840 115 Q CB -0.727 28.004 28.738 -0.012 0.000 0.898 115 Q HN 0.342 nan 8.270 nan 0.000 0.430 116 S N -1.065 114.567 115.700 -0.114 0.000 2.484 116 S HA 0.569 5.038 4.470 -0.001 0.000 0.242 116 S C 0.795 175.244 174.600 -0.252 0.000 1.158 116 S CA 0.057 58.170 58.200 -0.144 0.000 1.162 116 S CB 0.815 63.958 63.200 -0.095 0.000 0.850 116 S HN 0.247 nan 8.310 nan 0.000 0.477 117 A N 0.935 123.513 122.820 -0.403 0.000 2.275 117 A HA 0.585 4.904 4.320 -0.001 0.000 0.212 117 A C 1.304 178.435 177.584 -0.755 0.000 1.201 117 A CA 0.096 51.707 52.037 -0.709 0.000 0.843 117 A CB -0.610 17.652 19.000 -1.230 0.000 0.873 117 A HN 0.706 nan 8.150 nan 0.000 0.492 118 G N 0.240 108.768 108.800 -0.453 0.000 2.432 118 G HA2 0.433 4.392 3.960 -0.001 0.000 0.239 118 G HA3 0.433 4.392 3.960 -0.001 0.000 0.239 118 G C -0.123 174.608 174.900 -0.281 0.000 1.291 118 G CA -0.304 44.627 45.100 -0.282 0.000 0.863 118 G HN 0.267 nan 8.290 nan 0.000 0.560 119 R N 1.107 121.461 120.500 -0.244 0.000 2.621 119 R HA 0.459 4.798 4.340 -0.001 0.000 0.284 119 R C -0.926 175.378 176.300 0.008 0.000 0.998 119 R CA -0.710 55.265 56.100 -0.208 0.000 0.895 119 R CB 2.268 32.209 30.300 -0.597 0.000 1.195 119 R HN 0.466 nan 8.270 nan 0.000 0.450 120 I N 2.253 122.857 120.570 0.056 0.000 2.466 120 I HA 0.418 4.587 4.170 -0.001 0.000 0.289 120 I C -0.572 175.619 176.117 0.124 0.000 1.026 120 I CA -1.104 60.260 61.300 0.105 0.000 1.078 120 I CB 2.421 40.458 38.000 0.063 0.000 1.249 120 I HN 0.090 nan 8.210 nan 0.000 0.429 121 V N 4.798 124.806 119.914 0.157 0.000 2.531 121 V HA 0.528 4.647 4.120 -0.001 0.000 0.301 121 V C -0.092 176.047 176.094 0.074 0.000 1.034 121 V CA -0.420 61.945 62.300 0.108 0.000 0.865 121 V CB 2.049 33.946 31.823 0.124 0.000 0.995 121 V HN 0.898 nan 8.190 nan 0.000 0.424 122 S N 3.758 119.439 115.700 -0.031 0.000 2.677 122 S HA 0.888 5.358 4.470 -0.001 0.000 0.304 122 S C -1.175 173.339 174.600 -0.144 0.000 1.108 122 S CA -0.679 57.546 58.200 0.043 0.000 0.944 122 S CB 2.032 65.258 63.200 0.043 0.000 1.127 122 S HN 0.273 nan 8.310 nan 0.000 0.511 123 F N 1.312 121.283 119.950 0.036 0.000 2.508 123 F HA 0.471 4.997 4.527 -0.001 0.000 0.325 123 F C 0.341 176.139 175.800 -0.004 0.000 1.090 123 F CA -0.811 57.208 58.000 0.032 0.000 0.945 123 F CB 1.540 40.555 39.000 0.025 0.000 1.156 123 F HN 0.775 nan 8.300 nan 0.000 0.463 124 D N 1.146 121.618 120.400 0.120 0.000 2.451 124 D HA 0.381 5.021 4.640 -0.001 0.000 0.259 124 D C 1.117 177.455 176.300 0.064 0.000 1.201 124 D CA -0.359 53.671 54.000 0.050 0.000 1.028 124 D CB 0.417 41.210 40.800 -0.012 0.000 1.095 124 D HN 0.536 nan 8.370 nan 0.000 0.539 125 A N -0.078 122.758 122.820 0.026 0.000 1.986 125 A HA -0.005 4.315 4.320 -0.001 0.000 0.220 125 A C 1.975 179.574 177.584 0.025 0.000 1.171 125 A CA 2.258 54.306 52.037 0.017 0.000 0.640 125 A CB -1.151 17.851 19.000 0.002 0.000 0.811 125 A HN 0.740 nan 8.150 nan 0.000 0.451 126 A N -2.076 120.763 122.820 0.031 0.000 2.379 126 A HA 0.464 4.784 4.320 -0.001 0.000 0.236 126 A C 1.533 179.159 177.584 0.071 0.000 1.272 126 A CA 0.952 53.011 52.037 0.035 0.000 0.886 126 A CB -0.879 18.131 19.000 0.018 0.000 0.962 126 A HN 1.916 nan 8.150 nan 0.000 0.504 127 G N -1.337 107.535 108.800 0.121 0.000 2.137 127 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.237 127 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.237 127 G C 0.545 175.645 174.900 0.335 0.000 1.002 127 G CA 0.116 45.343 45.100 0.213 0.000 0.702 127 G HN 1.409 nan 8.290 nan 0.000 0.515 128 G N 0.240 109.165 108.800 0.208 0.000 2.332 128 G HA2 0.564 4.524 3.960 -0.001 0.000 0.310 128 G HA3 0.564 4.524 3.960 -0.001 0.000 0.310 128 G C 0.703 175.574 174.900 -0.048 0.000 1.123 128 G CA -0.234 44.915 45.100 0.081 0.000 0.873 128 G HN 0.830 nan 8.290 nan 0.000 0.460 129 W N 1.562 122.708 121.300 -0.256 0.000 2.183 129 W HA 0.547 5.207 4.660 -0.001 0.000 0.348 129 W C -0.582 175.696 176.519 -0.403 0.000 1.257 129 W CA -1.170 55.741 57.345 -0.723 0.000 1.324 129 W CB 0.450 29.485 29.460 -0.709 0.000 1.144 129 W HN 0.484 nan 8.180 nan 0.000 0.622 130 N N 0.986 119.554 118.700 -0.219 0.000 2.493 130 N HA 0.301 5.041 4.740 -0.001 0.000 0.279 130 N C -1.592 173.911 175.510 -0.011 0.000 1.082 130 N CA -0.615 52.305 53.050 -0.217 0.000 0.963 130 N CB 1.832 40.189 38.487 -0.218 0.000 1.627 130 N HN 0.326 nan 8.380 nan 0.000 0.499 131 I N 2.158 122.759 120.570 0.053 0.000 2.395 131 I HA 0.186 4.356 4.170 -0.001 0.000 0.289 131 I C -0.027 176.089 176.117 -0.001 0.000 1.023 131 I CA -0.477 60.879 61.300 0.093 0.000 1.350 131 I CB 1.203 39.309 38.000 0.177 0.000 1.409 131 I HN 0.392 nan 8.210 nan 0.000 0.507 132 E N 6.114 126.308 120.200 -0.010 0.000 2.152 132 E HA 0.160 4.509 4.350 -0.001 0.000 0.285 132 E C -0.035 176.523 176.600 -0.071 0.000 1.043 132 E CA 0.026 56.387 56.400 -0.064 0.000 0.839 132 E CB 1.014 30.670 29.700 -0.074 0.000 1.069 132 E HN 0.519 nan 8.360 nan 0.000 0.399 133 E N 1.569 121.715 120.200 -0.089 0.000 2.498 133 E HA 0.041 4.390 4.350 -0.001 0.000 0.203 133 E C 0.695 177.234 176.600 -0.101 0.000 1.013 133 E CA 0.017 56.373 56.400 -0.074 0.000 0.927 133 E CB 0.526 30.193 29.700 -0.054 0.000 1.012 133 E HN 0.401 nan 8.360 nan 0.000 0.482 134 E N -0.156 119.932 120.200 -0.187 0.000 2.442 134 E HA 0.013 4.363 4.350 -0.001 0.000 0.195 134 E C 1.165 177.548 176.600 -0.362 0.000 1.030 134 E CA 0.525 56.753 56.400 -0.286 0.000 0.869 134 E CB 0.510 29.938 29.700 -0.454 0.000 0.857 134 E HN 0.376 nan 8.360 nan 0.000 0.505 135 G N 0.766 109.404 108.800 -0.269 0.000 2.279 135 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.223 135 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.223 135 G C 0.017 174.765 174.900 -0.253 0.000 1.015 135 G CA 0.403 45.398 45.100 -0.175 0.000 0.621 135 G HN 0.317 nan 8.290 nan 0.000 0.506 136 Y N -1.239 118.865 120.300 -0.326 0.000 2.669 136 Y HA 0.917 5.467 4.550 -0.001 0.000 0.335 136 Y C -0.371 175.458 175.900 -0.118 0.000 1.116 136 Y CA -1.171 56.788 58.100 -0.234 0.000 1.081 136 Y CB 1.281 39.544 38.460 -0.327 0.000 1.297 136 Y HN 0.453 nan 8.280 nan 0.000 0.484 137 Q N 0.923 120.819 119.800 0.160 0.000 2.647 137 Q HA 0.790 5.130 4.340 -0.001 0.000 0.283 137 Q C -2.171 173.900 176.000 0.119 0.000 0.943 137 Q CA -0.175 55.685 55.803 0.095 0.000 0.813 137 Q CB 2.243 30.997 28.738 0.027 0.000 1.477 137 Q HN 1.371 nan 8.270 nan 0.000 0.393 138 A N 0.935 123.809 122.820 0.090 0.000 2.574 138 A HA 0.859 5.179 4.320 -0.001 0.000 0.297 138 A C -1.358 176.260 177.584 0.055 0.000 1.062 138 A CA 0.009 52.093 52.037 0.078 0.000 0.686 138 A CB 1.251 20.299 19.000 0.080 0.000 1.285 138 A HN 1.404 nan 8.150 nan 0.000 0.403 139 V N -1.172 118.774 119.914 0.053 0.000 3.078 139 V HA 1.037 5.157 4.120 -0.001 0.000 0.311 139 V C 0.315 176.430 176.094 0.035 0.000 1.138 139 V CA 0.056 62.379 62.300 0.039 0.000 1.007 139 V CB 0.967 32.816 31.823 0.043 0.000 1.045 139 V HN 2.961 nan 8.190 nan 0.000 0.432 140 G N 1.974 110.788 108.800 0.023 0.000 2.566 140 G HA2 0.076 4.036 3.960 -0.001 0.000 0.599 140 G HA3 0.076 4.036 3.960 -0.001 0.000 0.599 140 G C 0.563 175.480 174.900 0.028 0.000 1.292 140 G CA 0.401 45.516 45.100 0.025 0.000 0.922 140 G HN 2.293 nan 8.290 nan 0.000 0.514 141 S N -1.176 114.548 115.700 0.040 0.000 2.402 141 S HA 0.156 4.625 4.470 -0.001 0.000 0.229 141 S C 2.244 176.910 174.600 0.109 0.000 1.021 141 S CA 1.955 60.189 58.200 0.056 0.000 0.974 141 S CB -0.135 63.100 63.200 0.058 0.000 0.800 141 S HN 2.146 nan 8.310 nan 0.000 0.484 142 G N 1.370 110.255 108.800 0.141 0.000 3.233 142 G HA2 0.175 4.135 3.960 -0.001 0.000 0.227 142 G HA3 0.175 4.135 3.960 -0.001 0.000 0.227 142 G C 1.338 176.344 174.900 0.177 0.000 1.175 142 G CA 0.419 45.687 45.100 0.280 0.000 0.781 142 G HN 0.661 nan 8.290 nan 0.000 0.542 143 S N 0.437 116.169 115.700 0.054 0.000 2.383 143 S HA -0.096 4.373 4.470 -0.001 0.000 0.229 143 S C 2.209 176.786 174.600 -0.038 0.000 1.030 143 S CA 0.608 58.819 58.200 0.020 0.000 1.002 143 S CB -0.324 62.880 63.200 0.007 0.000 0.829 143 S HN 0.223 nan 8.310 nan 0.000 0.467 144 L N -0.420 120.688 121.223 -0.193 0.000 2.017 144 L HA -0.049 4.290 4.340 -0.001 0.000 0.208 144 L C 2.569 179.277 176.870 -0.271 0.000 1.073 144 L CA 1.814 56.464 54.840 -0.317 0.000 0.745 144 L CB -0.878 40.842 42.059 -0.566 0.000 0.894 144 L HN 0.343 nan 8.230 nan 0.000 0.432 145 F N -0.095 119.860 119.950 0.009 0.000 2.206 145 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 145 F C 2.641 178.443 175.800 0.003 0.000 1.090 145 F CA 0.919 58.922 58.000 0.005 0.000 1.323 145 F CB -1.090 37.908 39.000 -0.003 0.000 1.028 145 F HN 0.010 nan 8.300 nan 0.000 0.492 146 A N 0.374 123.304 122.820 0.183 0.000 1.858 146 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 146 A C 2.268 179.871 177.584 0.032 0.000 1.190 146 A CA 1.719 53.816 52.037 0.101 0.000 0.617 146 A CB -0.738 18.317 19.000 0.093 0.000 0.827 146 A HN 0.291 nan 8.150 nan 0.000 0.443 147 K N -0.233 120.191 120.400 0.041 0.000 2.044 147 K HA -0.121 4.198 4.320 -0.001 0.000 0.210 147 K C 2.346 178.945 176.600 -0.003 0.000 1.049 147 K CA 1.671 57.991 56.287 0.055 0.000 0.927 147 K CB -0.228 32.351 32.500 0.132 0.000 0.713 147 K HN 0.432 nan 8.250 nan 0.000 0.443 148 S N 0.196 115.909 115.700 0.021 0.000 2.423 148 S HA -0.116 4.354 4.470 -0.001 0.000 0.231 148 S C 1.934 176.537 174.600 0.006 0.000 1.014 148 S CA 1.198 59.413 58.200 0.025 0.000 0.965 148 S CB -0.089 63.136 63.200 0.042 0.000 0.785 148 S HN 0.338 nan 8.310 nan 0.000 0.495 149 S N 1.380 117.084 115.700 0.007 0.000 2.357 149 S HA 0.011 4.480 4.470 -0.001 0.000 0.221 149 S C 1.902 176.446 174.600 -0.094 0.000 1.031 149 S CA 0.938 59.135 58.200 -0.006 0.000 0.982 149 S CB -0.298 62.924 63.200 0.037 0.000 0.853 149 S HN 0.446 nan 8.310 nan 0.000 0.458 150 M N 0.934 120.395 119.600 -0.231 0.000 2.213 150 M HA -0.084 4.395 4.480 -0.001 0.000 0.263 150 M C 2.314 178.316 176.300 -0.497 0.000 1.062 150 M CA 1.433 56.459 55.300 -0.457 0.000 1.105 150 M CB -0.361 31.709 32.600 -0.883 0.000 1.385 150 M HN 0.326 nan 8.290 nan 0.000 0.417 151 K N 0.630 120.795 120.400 -0.393 0.000 2.074 151 K HA -0.197 4.122 4.320 -0.001 0.000 0.209 151 K C 1.863 178.478 176.600 0.025 0.000 1.048 151 K CA 1.377 57.627 56.287 -0.062 0.000 0.926 151 K CB 0.142 32.683 32.500 0.069 0.000 0.713 151 K HN 0.148 nan 8.250 nan 0.000 0.444 152 K N 0.129 120.529 120.400 0.000 0.000 2.186 152 K HA 0.004 4.323 4.320 -0.001 0.000 0.202 152 K C 1.912 178.532 176.600 0.034 0.000 1.052 152 K CA 0.753 57.057 56.287 0.029 0.000 0.965 152 K CB 0.205 32.719 32.500 0.023 0.000 0.746 152 K HN 0.268 nan 8.250 nan 0.000 0.457 153 L N -0.498 120.736 121.223 0.019 0.000 2.585 153 L HA 0.051 4.391 4.340 -0.001 0.000 0.226 153 L C 2.018 178.942 176.870 0.091 0.000 1.113 153 L CA 0.029 54.890 54.840 0.036 0.000 0.876 153 L CB -0.224 41.845 42.059 0.018 0.000 1.072 153 L HN -0.005 nan 8.230 nan 0.000 0.468 154 Y N 1.762 122.034 120.300 -0.047 0.000 2.242 154 Y HA -0.272 4.278 4.550 -0.001 0.000 0.291 154 Y C 2.853 178.779 175.900 0.043 0.000 1.137 154 Y CA 1.074 59.178 58.100 0.006 0.000 1.181 154 Y CB -0.349 38.147 38.460 0.061 0.000 0.989 154 Y HN 0.287 nan 8.280 nan 0.000 0.527 155 S N -0.190 115.529 115.700 0.031 0.000 2.400 155 S HA -0.360 4.110 4.470 -0.001 0.000 0.234 155 S C 1.604 176.152 174.600 -0.087 0.000 1.049 155 S CA 1.922 60.093 58.200 -0.049 0.000 1.039 155 S CB -0.822 62.383 63.200 0.009 0.000 0.856 155 S HN 0.714 nan 8.310 nan 0.000 0.465 156 Q N 0.550 120.318 119.800 -0.054 0.000 2.444 156 Q HA 0.260 4.600 4.340 -0.001 0.000 0.206 156 Q C -0.462 175.501 176.000 -0.063 0.000 0.948 156 Q CA 0.036 55.812 55.803 -0.046 0.000 0.946 156 Q CB 0.109 28.837 28.738 -0.018 0.000 1.027 156 Q HN 0.401 nan 8.270 nan 0.000 0.513 157 V N 1.617 121.458 119.914 -0.123 0.000 2.385 157 V HA 0.060 4.179 4.120 -0.001 0.000 0.269 157 V C 0.984 177.025 176.094 -0.089 0.000 1.043 157 V CA 0.532 62.774 62.300 -0.097 0.000 0.906 157 V CB 1.095 32.867 31.823 -0.086 0.000 0.995 157 V HN 0.379 nan 8.190 nan 0.000 0.467 158 T N -0.418 114.115 114.554 -0.035 0.000 2.980 158 T HA 0.213 4.562 4.350 -0.001 0.000 0.252 158 T C 0.211 174.929 174.700 0.030 0.000 0.962 158 T CA 0.178 62.271 62.100 -0.010 0.000 0.932 158 T CB 0.476 69.331 68.868 -0.021 0.000 1.188 158 T HN 0.642 nan 8.240 nan 0.000 0.500 159 D N -0.068 120.322 120.400 -0.017 0.000 2.781 159 D HA 0.455 5.095 4.640 -0.001 0.000 0.295 159 D C 1.384 177.445 176.300 -0.398 0.000 1.143 159 D CA -0.254 53.707 54.000 -0.065 0.000 1.076 159 D CB 0.675 41.433 40.800 -0.071 0.000 1.444 159 D HN 0.059 nan 8.370 nan 0.000 0.567 160 G N -0.783 107.585 108.800 -0.720 0.000 2.443 160 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.219 160 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.219 160 G C 0.973 175.559 174.900 -0.524 0.000 1.131 160 G CA 0.675 45.032 45.100 -1.239 0.000 0.775 160 G HN 0.527 nan 8.290 nan 0.000 0.547 161 D N 0.759 120.985 120.400 -0.290 0.000 2.120 161 D HA -0.107 4.532 4.640 -0.001 0.000 0.202 161 D C 2.936 179.161 176.300 -0.125 0.000 0.972 161 D CA 1.419 55.320 54.000 -0.164 0.000 0.837 161 D CB 0.023 40.758 40.800 -0.108 0.000 0.989 161 D HN 0.395 nan 8.370 nan 0.000 0.469 162 S N -0.167 115.463 115.700 -0.115 0.000 2.383 162 S HA -0.066 4.403 4.470 -0.001 0.000 0.227 162 S C 2.302 176.876 174.600 -0.044 0.000 1.026 162 S CA 1.392 59.552 58.200 -0.067 0.000 0.981 162 S CB -0.952 62.217 63.200 -0.051 0.000 0.818 162 S HN 0.225 nan 8.310 nan 0.000 0.472 163 G N 2.076 110.832 108.800 -0.074 0.000 2.469 163 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.219 163 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.219 163 G C 1.409 176.324 174.900 0.026 0.000 1.150 163 G CA 0.978 46.090 45.100 0.019 0.000 0.763 163 G HN 0.453 nan 8.290 nan 0.000 0.561 164 L N -0.109 121.088 121.223 -0.043 0.000 2.056 164 L HA 0.001 4.341 4.340 -0.001 0.000 0.207 164 L C 2.961 179.834 176.870 0.005 0.000 1.078 164 L CA 1.510 56.344 54.840 -0.010 0.000 0.749 164 L CB -0.375 41.658 42.059 -0.042 0.000 0.901 164 L HN 0.277 nan 8.230 nan 0.000 0.433 165 R N -0.625 119.868 120.500 -0.012 0.000 2.070 165 R HA -0.162 4.177 4.340 -0.001 0.000 0.233 165 R C 2.178 178.487 176.300 0.015 0.000 1.137 165 R CA 1.858 57.955 56.100 -0.005 0.000 0.945 165 R CB -0.286 30.001 30.300 -0.021 0.000 0.845 165 R HN 0.207 nan 8.270 nan 0.000 0.430 166 V N 1.317 121.247 119.914 0.027 0.000 2.282 166 V HA -0.321 3.799 4.120 -0.001 0.000 0.249 166 V C 2.540 178.666 176.094 0.053 0.000 1.057 166 V CA 2.102 64.429 62.300 0.044 0.000 1.032 166 V CB -0.895 30.974 31.823 0.076 0.000 0.645 166 V HN 0.585 nan 8.190 nan 0.000 0.447 167 A N -0.507 122.354 122.820 0.068 0.000 1.883 167 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 167 A C 2.392 180.020 177.584 0.074 0.000 1.186 167 A CA 2.344 54.426 52.037 0.075 0.000 0.624 167 A CB -0.788 18.266 19.000 0.089 0.000 0.822 167 A HN 0.353 nan 8.150 nan 0.000 0.444 168 V N -0.226 119.729 119.914 0.069 0.000 2.427 168 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 168 V C 2.506 178.664 176.094 0.106 0.000 1.051 168 V CA 2.324 64.675 62.300 0.086 0.000 1.048 168 V CB -0.631 31.235 31.823 0.071 0.000 0.666 168 V HN 0.783 nan 8.190 nan 0.000 0.456 169 E N 0.157 120.401 120.200 0.074 0.000 2.072 169 E HA -0.200 4.150 4.350 -0.001 0.000 0.191 169 E C 2.253 178.932 176.600 0.132 0.000 0.985 169 E CA 1.265 57.715 56.400 0.084 0.000 0.801 169 E CB -0.257 29.461 29.700 0.029 0.000 0.750 169 E HN 0.563 nan 8.360 nan 0.000 0.452 170 A N 0.984 123.856 122.820 0.087 0.000 1.883 170 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 170 A C 2.186 179.831 177.584 0.102 0.000 1.186 170 A CA 1.273 53.355 52.037 0.076 0.000 0.624 170 A CB -0.720 18.302 19.000 0.036 0.000 0.822 170 A HN 0.339 nan 8.150 nan 0.000 0.444 171 L N -2.246 119.041 121.223 0.108 0.000 2.201 171 L HA -0.155 4.185 4.340 -0.001 0.000 0.212 171 L C 2.514 179.449 176.870 0.107 0.000 1.105 171 L CA 1.357 56.257 54.840 0.100 0.000 0.775 171 L CB -0.483 41.634 42.059 0.097 0.000 0.913 171 L HN 0.631 nan 8.230 nan 0.000 0.440 172 Y N 0.998 121.312 120.300 0.023 0.000 2.163 172 Y HA -0.257 4.292 4.550 -0.001 0.000 0.288 172 Y C 2.341 178.236 175.900 -0.008 0.000 1.136 172 Y CA 1.651 59.756 58.100 0.008 0.000 1.147 172 Y CB -0.023 38.446 38.460 0.014 0.000 0.987 172 Y HN 0.170 nan 8.280 nan 0.000 0.509 173 D N 0.103 120.589 120.400 0.144 0.000 2.144 173 D HA -0.182 4.457 4.640 -0.001 0.000 0.199 173 D C 2.224 178.490 176.300 -0.056 0.000 0.984 173 D CA 1.389 55.417 54.000 0.047 0.000 0.834 173 D CB -0.437 40.429 40.800 0.111 0.000 0.955 173 D HN 0.498 nan 8.370 nan 0.000 0.465 174 A N 0.958 123.785 122.820 0.011 0.000 1.902 174 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 174 A C 2.279 179.797 177.584 -0.110 0.000 1.181 174 A CA 2.011 54.070 52.037 0.035 0.000 0.623 174 A CB -0.549 18.517 19.000 0.109 0.000 0.818 174 A HN 0.232 nan 8.150 nan 0.000 0.443 175 A N -0.707 122.023 122.820 -0.151 0.000 2.066 175 A HA -0.075 4.245 4.320 -0.001 0.000 0.218 175 A C 1.767 179.178 177.584 -0.289 0.000 1.157 175 A CA 1.751 53.669 52.037 -0.198 0.000 0.670 175 A CB -0.435 18.442 19.000 -0.205 0.000 0.804 175 A HN 0.455 nan 8.150 nan 0.000 0.453 176 D N -0.096 120.086 120.400 -0.364 0.000 2.183 176 D HA -0.082 4.558 4.640 -0.001 0.000 0.203 176 D C 0.790 176.884 176.300 -0.343 0.000 0.969 176 D CA 1.172 54.954 54.000 -0.363 0.000 0.842 176 D CB 0.015 40.614 40.800 -0.336 0.000 0.957 176 D HN 0.397 nan 8.370 nan 0.000 0.484 177 D N -0.744 119.358 120.400 -0.498 0.000 2.441 177 D HA 0.066 4.705 4.640 -0.001 0.000 0.210 177 D C -0.424 175.472 176.300 -0.673 0.000 1.102 177 D CA 0.014 53.569 54.000 -0.741 0.000 0.840 177 D CB 0.849 40.812 40.800 -1.395 0.000 0.990 177 D HN 0.185 nan 8.370 nan 0.000 0.505 178 D N -0.338 119.819 120.400 -0.406 0.000 2.629 178 D HA 0.117 4.757 4.640 -0.001 0.000 0.250 178 D C 1.043 177.285 176.300 -0.096 0.000 1.126 178 D CA -0.445 53.472 54.000 -0.138 0.000 0.852 178 D CB 1.584 42.413 40.800 0.048 0.000 1.335 178 D HN -0.209 nan 8.370 nan 0.000 0.518 179 S N 2.189 117.853 115.700 -0.060 0.000 2.496 179 S HA 0.037 4.506 4.470 -0.001 0.000 0.224 179 S C 1.716 176.295 174.600 -0.034 0.000 0.996 179 S CA 0.432 58.599 58.200 -0.055 0.000 0.927 179 S CB 0.164 63.337 63.200 -0.043 0.000 0.774 179 S HN 0.436 nan 8.310 nan 0.000 0.524 180 A N 0.935 123.748 122.820 -0.013 0.000 2.218 180 A HA 0.326 4.646 4.320 -0.001 0.000 0.209 180 A C 0.952 178.534 177.584 -0.004 0.000 1.168 180 A CA 0.291 52.326 52.037 -0.003 0.000 0.804 180 A CB -0.256 18.751 19.000 0.013 0.000 0.834 180 A HN 0.428 nan 8.150 nan 0.000 0.482 181 T N 0.575 115.122 114.554 -0.012 0.000 2.794 181 T HA 0.522 4.872 4.350 -0.001 0.000 0.280 181 T C 0.327 175.000 174.700 -0.045 0.000 0.987 181 T CA 0.011 62.102 62.100 -0.015 0.000 0.993 181 T CB 1.493 70.361 68.868 0.000 0.000 0.939 181 T HN 0.318 nan 8.240 nan 0.000 0.449 182 G N 1.626 110.404 108.800 -0.038 0.000 2.372 182 G HA2 0.559 4.518 3.960 -0.001 0.000 0.283 182 G HA3 0.559 4.518 3.960 -0.001 0.000 0.283 182 G C 0.426 175.285 174.900 -0.069 0.000 1.177 182 G CA -0.593 44.473 45.100 -0.056 0.000 0.842 182 G HN 0.855 nan 8.290 nan 0.000 0.503 183 G N 0.945 109.684 108.800 -0.102 0.000 2.543 183 G HA2 0.573 4.532 3.960 -0.001 0.000 0.290 183 G HA3 0.573 4.532 3.960 -0.001 0.000 0.290 183 G C -2.535 172.314 174.900 -0.086 0.000 1.310 183 G CA -1.106 43.933 45.100 -0.101 0.000 1.025 183 G HN 0.512 nan 8.290 nan 0.000 0.502 184 P HA 0.167 nan 4.420 nan 0.000 0.276 184 P C -0.946 176.166 177.300 -0.314 0.000 1.264 184 P CA -0.134 62.829 63.100 -0.228 0.000 0.769 184 P CB 0.945 32.623 31.700 -0.037 0.000 0.840 185 D N 3.488 123.627 120.400 -0.435 0.000 2.365 185 D HA 0.080 4.719 4.640 -0.001 0.000 0.237 185 D C 0.966 177.050 176.300 -0.360 0.000 1.190 185 D CA -0.057 53.764 54.000 -0.298 0.000 0.867 185 D CB 0.521 41.193 40.800 -0.213 0.000 1.050 185 D HN 0.224 nan 8.370 nan 0.000 0.491 186 L N 3.139 124.242 121.223 -0.200 0.000 2.240 186 L HA -0.070 4.270 4.340 -0.001 0.000 0.211 186 L C 2.225 179.075 176.870 -0.033 0.000 1.106 186 L CA 0.241 55.028 54.840 -0.088 0.000 0.793 186 L CB -0.059 42.005 42.059 0.008 0.000 0.927 186 L HN 0.320 nan 8.230 nan 0.000 0.446 187 V N -0.023 119.863 119.914 -0.046 0.000 2.343 187 V HA -0.244 3.876 4.120 -0.001 0.000 0.247 187 V C 2.382 178.467 176.094 -0.016 0.000 1.051 187 V CA 1.760 64.048 62.300 -0.021 0.000 1.036 187 V CB -0.541 31.267 31.823 -0.025 0.000 0.654 187 V HN 0.415 nan 8.190 nan 0.000 0.451 188 R N -0.570 119.905 120.500 -0.042 0.000 2.290 188 R HA 0.258 4.597 4.340 -0.001 0.000 0.197 188 R C 1.379 177.677 176.300 -0.002 0.000 0.913 188 R CA 0.600 56.685 56.100 -0.025 0.000 1.040 188 R CB 0.447 30.723 30.300 -0.040 0.000 0.992 188 R HN 0.586 nan 8.270 nan 0.000 0.500 189 G N 2.094 110.884 108.800 -0.016 0.000 2.298 189 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.287 189 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.287 189 G C -0.133 174.847 174.900 0.133 0.000 1.075 189 G CA 0.023 45.208 45.100 0.140 0.000 0.960 189 G HN 0.230 nan 8.290 nan 0.000 0.502 190 I N -0.480 119.962 120.570 -0.213 0.000 2.406 190 I HA 0.698 4.867 4.170 -0.001 0.000 0.290 190 I C -0.145 175.749 176.117 -0.372 0.000 0.999 190 I CA -0.942 60.295 61.300 -0.105 0.000 1.124 190 I CB 1.259 39.207 38.000 -0.087 0.000 1.289 190 I HN -0.021 nan 8.210 nan 0.000 0.441 191 F N 5.258 125.216 119.950 0.014 0.000 2.620 191 F HA 0.608 5.134 4.527 -0.000 0.000 0.320 191 F C -2.316 173.493 175.800 0.015 0.000 1.069 191 F CA -2.642 55.369 58.000 0.020 0.000 0.953 191 F CB 0.801 39.812 39.000 0.019 0.000 1.322 191 F HN 0.195 nan 8.300 nan 0.000 0.479 192 P HA 0.135 nan 4.420 nan 0.000 0.268 192 P C -0.485 176.876 177.300 0.102 0.000 1.208 192 P CA -0.266 62.906 63.100 0.119 0.000 0.777 192 P CB 0.292 32.060 31.700 0.113 0.000 0.875 193 T N -1.132 113.454 114.554 0.052 0.000 2.909 193 T HA 0.746 5.095 4.350 -0.001 0.000 0.286 193 T C -0.303 174.413 174.700 0.026 0.000 1.002 193 T CA -0.661 61.452 62.100 0.021 0.000 1.074 193 T CB 1.081 69.928 68.868 -0.035 0.000 0.984 193 T HN 0.489 nan 8.240 nan 0.000 0.495 194 A N 1.678 124.512 122.820 0.023 0.000 2.527 194 A HA 0.846 5.166 4.320 -0.001 0.000 0.293 194 A C -1.107 176.500 177.584 0.038 0.000 1.117 194 A CA -0.853 51.208 52.037 0.039 0.000 0.723 194 A CB 1.919 20.947 19.000 0.046 0.000 1.313 194 A HN 0.928 nan 8.150 nan 0.000 0.411 195 V N 0.912 120.865 119.914 0.065 0.000 2.888 195 V HA 0.515 4.634 4.120 -0.001 0.000 0.309 195 V C -1.044 175.118 176.094 0.113 0.000 1.114 195 V CA -0.221 62.127 62.300 0.080 0.000 0.940 195 V CB 1.925 33.801 31.823 0.089 0.000 1.021 195 V HN 0.755 nan 8.190 nan 0.000 0.426 196 I N 4.840 125.481 120.570 0.119 0.000 2.498 196 I HA 0.552 4.721 4.170 -0.001 0.000 0.290 196 I C -0.968 175.248 176.117 0.164 0.000 1.032 196 I CA -0.521 60.880 61.300 0.167 0.000 1.073 196 I CB 2.136 40.228 38.000 0.153 0.000 1.251 196 I HN 0.389 nan 8.210 nan 0.000 0.426 197 I N 5.692 126.378 120.570 0.193 0.000 2.406 197 I HA 0.380 4.550 4.170 -0.001 0.000 0.290 197 I C -1.084 175.073 176.117 0.067 0.000 0.999 197 I CA -0.528 60.866 61.300 0.157 0.000 1.124 197 I CB 1.759 39.890 38.000 0.219 0.000 1.289 197 I HN 0.569 nan 8.210 nan 0.000 0.441 198 D N 4.871 125.192 120.400 -0.132 0.000 2.636 198 D HA 0.390 5.029 4.640 -0.001 0.000 0.275 198 D C 0.551 176.179 176.300 -1.120 0.000 1.130 198 D CA -0.710 53.005 54.000 -0.475 0.000 1.031 198 D CB 1.406 42.131 40.800 -0.125 0.000 1.451 198 D HN 0.405 nan 8.370 nan 0.000 0.505 199 A N 0.081 122.112 122.820 -1.316 0.000 1.940 199 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 199 A C 1.453 178.889 177.584 -0.247 0.000 1.176 199 A CA 2.051 53.508 52.037 -0.967 0.000 0.631 199 A CB -0.797 18.052 19.000 -0.252 0.000 0.814 199 A HN 0.552 nan 8.150 nan 0.000 0.446 200 D N -1.131 119.200 120.400 -0.115 0.000 2.117 200 D HA 0.290 4.929 4.640 -0.001 0.000 0.197 200 D C 1.194 177.576 176.300 0.137 0.000 0.987 200 D CA 1.764 55.787 54.000 0.038 0.000 0.829 200 D CB -0.068 40.736 40.800 0.007 0.000 0.961 200 D HN 0.624 nan 8.370 nan 0.000 0.460 201 G N -1.701 107.187 108.800 0.146 0.000 2.323 201 G HA2 0.498 4.457 3.960 -0.001 0.000 0.291 201 G HA3 0.498 4.457 3.960 -0.001 0.000 0.291 201 G C -1.792 173.168 174.900 0.100 0.000 1.278 201 G CA -0.197 44.967 45.100 0.107 0.000 0.860 201 G HN 0.245 nan 8.290 nan 0.000 0.504 202 A N -0.626 122.225 122.820 0.051 0.000 2.303 202 A HA 0.854 5.174 4.320 -0.001 0.000 0.320 202 A C -0.466 177.150 177.584 0.053 0.000 1.192 202 A CA -0.535 51.555 52.037 0.088 0.000 0.821 202 A CB 1.390 20.459 19.000 0.116 0.000 1.188 202 A HN 1.705 nan 8.150 nan 0.000 0.492 203 V N 1.742 121.693 119.914 0.063 0.000 3.007 203 V HA 0.358 4.478 4.120 -0.001 0.000 0.311 203 V C -0.713 175.410 176.094 0.048 0.000 1.120 203 V CA -1.076 61.250 62.300 0.045 0.000 0.980 203 V CB 2.164 34.007 31.823 0.034 0.000 1.033 203 V HN 0.875 nan 8.190 nan 0.000 0.429 204 D N 1.750 122.171 120.400 0.035 0.000 2.351 204 D HA 0.285 4.924 4.640 -0.001 0.000 0.251 204 D C -0.251 176.061 176.300 0.019 0.000 1.137 204 D CA 0.120 54.136 54.000 0.027 0.000 0.879 204 D CB 2.070 42.881 40.800 0.018 0.000 1.181 204 D HN 0.285 nan 8.370 nan 0.000 0.448 205 V N 5.047 124.972 119.914 0.018 0.000 2.555 205 V HA 0.125 4.244 4.120 -0.001 0.000 0.286 205 V C -1.811 174.279 176.094 -0.006 0.000 1.044 205 V CA -1.236 61.067 62.300 0.006 0.000 1.026 205 V CB 0.641 32.470 31.823 0.009 0.000 0.981 205 V HN 0.421 nan 8.190 nan 0.000 0.480 206 P HA 0.147 nan 4.420 nan 0.000 0.271 206 P C 0.731 178.003 177.300 -0.047 0.000 1.218 206 P CA -0.260 62.824 63.100 -0.026 0.000 0.780 206 P CB 0.767 32.448 31.700 -0.031 0.000 0.901 207 E N 0.991 121.162 120.200 -0.049 0.000 2.268 207 E HA -0.143 4.207 4.350 -0.001 0.000 0.195 207 E C 1.247 177.739 176.600 -0.181 0.000 0.995 207 E CA 0.997 57.346 56.400 -0.085 0.000 0.836 207 E CB 0.026 29.704 29.700 -0.036 0.000 0.763 207 E HN 0.388 nan 8.360 nan 0.000 0.491 208 S N 0.699 116.320 115.700 -0.133 0.000 2.359 208 S HA -0.245 4.225 4.470 -0.001 0.000 0.222 208 S C 1.932 176.428 174.600 -0.173 0.000 1.038 208 S CA 1.571 59.682 58.200 -0.148 0.000 1.051 208 S CB -0.348 62.799 63.200 -0.089 0.000 0.944 208 S HN 0.263 nan 8.310 nan 0.000 0.433 209 R N 0.623 121.048 120.500 -0.125 0.000 2.148 209 R HA 0.152 4.491 4.340 -0.001 0.000 0.223 209 R C 2.143 178.369 176.300 -0.122 0.000 1.088 209 R CA 0.778 56.814 56.100 -0.106 0.000 0.985 209 R CB -0.256 30.002 30.300 -0.071 0.000 0.880 209 R HN 0.408 nan 8.270 nan 0.000 0.451 210 I N 0.005 120.487 120.570 -0.146 0.000 2.233 210 I HA -0.179 3.991 4.170 -0.001 0.000 0.243 210 I C 2.324 178.305 176.117 -0.227 0.000 1.093 210 I CA 1.186 62.410 61.300 -0.127 0.000 1.380 210 I CB -0.216 37.746 38.000 -0.063 0.000 1.067 210 I HN 0.266 nan 8.210 nan 0.000 0.413 211 A N 0.064 122.551 122.820 -0.555 0.000 1.898 211 A HA -0.248 4.072 4.320 -0.001 0.000 0.216 211 A C 2.243 179.638 177.584 -0.315 0.000 1.181 211 A CA 1.668 53.194 52.037 -0.852 0.000 0.620 211 A CB -0.655 17.350 19.000 -1.659 0.000 0.819 211 A HN 0.483 nan 8.150 nan 0.000 0.442 212 E N 0.043 120.100 120.200 -0.239 0.000 2.055 212 E HA -0.266 4.083 4.350 -0.001 0.000 0.209 212 E C 1.953 178.500 176.600 -0.088 0.000 1.036 212 E CA 1.761 58.085 56.400 -0.127 0.000 0.849 212 E CB -0.341 29.295 29.700 -0.107 0.000 0.767 212 E HN 0.581 nan 8.360 nan 0.000 0.461 213 L N 0.242 121.413 121.223 -0.086 0.000 1.997 213 L HA -0.293 4.046 4.340 -0.001 0.000 0.216 213 L C 2.738 179.588 176.870 -0.033 0.000 1.074 213 L CA 1.621 56.429 54.840 -0.054 0.000 0.763 213 L CB -0.584 41.449 42.059 -0.043 0.000 0.890 213 L HN 0.332 nan 8.230 nan 0.000 0.434 214 A N -0.326 122.498 122.820 0.007 0.000 1.841 214 A HA -0.268 4.051 4.320 -0.001 0.000 0.216 214 A C 2.278 179.875 177.584 0.021 0.000 1.199 214 A CA 1.851 53.925 52.037 0.061 0.000 0.621 214 A CB -0.725 18.430 19.000 0.259 0.000 0.835 214 A HN 0.334 nan 8.150 nan 0.000 0.445 215 R N -0.779 119.763 120.500 0.069 0.000 2.204 215 R HA -0.234 4.106 4.340 -0.001 0.000 0.253 215 R C 2.244 178.532 176.300 -0.019 0.000 1.172 215 R CA 1.269 57.393 56.100 0.040 0.000 0.994 215 R CB -0.401 29.927 30.300 0.046 0.000 0.874 215 R HN 0.585 nan 8.270 nan 0.000 0.462 216 A N 0.595 123.391 122.820 -0.039 0.000 1.898 216 A HA -0.049 4.270 4.320 -0.001 0.000 0.214 216 A C 2.041 179.571 177.584 -0.089 0.000 1.183 216 A CA 0.689 52.693 52.037 -0.055 0.000 0.622 216 A CB -0.224 18.747 19.000 -0.050 0.000 0.824 216 A HN 0.159 nan 8.150 nan 0.000 0.444 217 I N -0.157 120.334 120.570 -0.132 0.000 2.127 217 I HA -0.306 3.864 4.170 -0.001 0.000 0.241 217 I C 2.382 178.326 176.117 -0.289 0.000 1.075 217 I CA 1.621 62.783 61.300 -0.230 0.000 1.334 217 I CB -0.490 37.298 38.000 -0.354 0.000 1.040 217 I HN 0.319 nan 8.210 nan 0.000 0.405 218 I N 0.724 121.128 120.570 -0.278 0.000 2.099 218 I HA -0.312 3.857 4.170 -0.001 0.000 0.239 218 I C 2.508 178.576 176.117 -0.082 0.000 1.066 218 I CA 1.702 62.897 61.300 -0.175 0.000 1.324 218 I CB -0.420 37.544 38.000 -0.059 0.000 1.037 218 I HN 0.220 nan 8.210 nan 0.000 0.401 219 E N 0.141 120.308 120.200 -0.056 0.000 2.160 219 E HA -0.233 4.116 4.350 -0.001 0.000 0.195 219 E C 2.203 178.780 176.600 -0.038 0.000 0.991 219 E CA 1.462 57.843 56.400 -0.032 0.000 0.810 219 E CB -0.117 29.570 29.700 -0.022 0.000 0.742 219 E HN 0.428 nan 8.360 nan 0.000 0.466 220 S N 1.191 116.856 115.700 -0.059 0.000 2.363 220 S HA -0.220 4.249 4.470 -0.001 0.000 0.218 220 S C 1.884 176.458 174.600 -0.043 0.000 1.035 220 S CA 1.227 59.396 58.200 -0.053 0.000 1.043 220 S CB -0.147 63.011 63.200 -0.070 0.000 0.986 220 S HN 0.176 nan 8.310 nan 0.000 0.423 221 R N 1.219 121.685 120.500 -0.057 0.000 2.303 221 R HA 0.058 4.398 4.340 -0.001 0.000 0.225 221 R C 1.085 177.382 176.300 -0.006 0.000 1.114 221 R CA 0.634 56.718 56.100 -0.027 0.000 1.007 221 R CB -0.507 29.781 30.300 -0.021 0.000 0.861 221 R HN 0.351 nan 8.270 nan 0.000 0.471 222 S N 0.000 115.694 115.700 -0.010 0.000 2.498 222 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 222 S CA 0.000 58.201 58.200 0.001 0.000 1.107 222 S CB 0.000 63.201 63.200 0.001 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517