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 2iss_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKIGVLGVQG DVREHVEALH KLGVETLIVK LPEQLDMVDG LILPGGESTT DATA SEQUENCE MIRILKEMDM DEKLVERINN GLPVFATCAG VILLAKRIKX XXQEKLGVLD DATA SEQUENCE ITVERNAYGR QVESFETFVE IPAVGKDPFR AIFIRAPRIV ETGKNVEILA DATA SEQUENCE TYDYDPVLVK EGNILACTFH PELTDDLRLH RYFLEMV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 6.010 126.434 120.400 0.039 0.000 2.483 2 K HA 0.538 4.858 4.320 -0.000 0.000 0.256 2 K C -1.524 175.120 176.600 0.073 0.000 0.961 2 K CA -0.667 55.656 56.287 0.058 0.000 0.873 2 K CB 1.125 33.654 32.500 0.048 0.000 1.107 2 K HN 0.662 nan 8.250 nan 0.000 0.432 3 I N 3.286 123.918 120.570 0.104 0.000 2.353 3 I HA 0.307 4.477 4.170 -0.000 0.000 0.293 3 I C 0.857 177.045 176.117 0.117 0.000 0.992 3 I CA -0.327 61.057 61.300 0.139 0.000 1.268 3 I CB 1.162 39.287 38.000 0.208 0.000 1.387 3 I HN 0.765 nan 8.210 nan 0.000 0.478 4 G N 5.210 114.073 108.800 0.105 0.000 2.389 4 G HA2 0.563 4.523 3.960 -0.000 0.000 0.328 4 G HA3 0.563 4.523 3.960 -0.000 0.000 0.328 4 G C -0.986 173.937 174.900 0.039 0.000 1.133 4 G CA -0.309 44.830 45.100 0.065 0.000 0.891 4 G HN 0.341 nan 8.290 nan 0.000 0.485 5 V N 2.773 122.694 119.914 0.011 0.000 2.407 5 V HA 0.216 4.336 4.120 -0.000 0.000 0.291 5 V C -0.043 176.031 176.094 -0.033 0.000 1.018 5 V CA -0.806 61.475 62.300 -0.032 0.000 0.842 5 V CB 1.306 33.117 31.823 -0.019 0.000 0.996 5 V HN 0.716 nan 8.190 nan 0.000 0.426 6 L N 4.843 126.033 121.223 -0.055 0.000 2.584 6 L HA 0.437 4.777 4.340 -0.000 0.000 0.272 6 L C 1.057 177.905 176.870 -0.037 0.000 1.195 6 L CA 1.053 55.868 54.840 -0.042 0.000 0.920 6 L CB 0.713 42.740 42.059 -0.055 0.000 1.173 6 L HN 0.724 nan 8.230 nan 0.000 0.489 7 G N 3.971 112.759 108.800 -0.021 0.000 4.547 7 G HA2 0.341 4.301 3.960 -0.000 0.000 0.301 7 G HA3 0.341 4.301 3.960 -0.000 0.000 0.301 7 G C 0.782 175.674 174.900 -0.013 0.000 1.240 7 G CA 0.279 45.369 45.100 -0.016 0.000 0.970 7 G HN 0.728 nan 8.290 nan 0.000 0.574 8 V N -3.634 116.271 119.914 -0.016 0.000 2.719 8 V HA 0.257 4.376 4.120 -0.000 0.000 0.252 8 V C 0.435 176.521 176.094 -0.013 0.000 1.065 8 V CA 0.835 63.128 62.300 -0.013 0.000 1.086 8 V CB 0.058 31.873 31.823 -0.013 0.000 0.700 8 V HN 0.359 nan 8.190 nan 0.000 0.467 9 Q N -0.635 119.155 119.800 -0.016 0.000 2.686 9 Q HA 0.494 4.834 4.340 -0.000 0.000 0.266 9 Q C -0.638 175.351 176.000 -0.019 0.000 0.965 9 Q CA 0.516 56.309 55.803 -0.016 0.000 0.894 9 Q CB 1.409 30.138 28.738 -0.015 0.000 1.583 9 Q HN 1.164 nan 8.270 nan 0.000 0.405 10 G N 2.324 111.112 108.800 -0.021 0.000 2.353 10 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.615 10 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.615 10 G C -1.117 173.769 174.900 -0.024 0.000 1.280 10 G CA -0.062 45.024 45.100 -0.023 0.000 1.000 10 G HN 0.751 nan 8.290 nan 0.000 0.516 11 D N 0.563 120.947 120.400 -0.026 0.000 2.934 11 D HA 0.212 4.852 4.640 -0.000 0.000 0.237 11 D C 1.848 178.155 176.300 0.013 0.000 1.158 11 D CA 0.106 54.084 54.000 -0.036 0.000 0.971 11 D CB 0.432 41.175 40.800 -0.095 0.000 1.123 11 D HN 0.330 nan 8.370 nan 0.000 0.467 12 V N 0.735 120.656 119.914 0.012 0.000 2.392 12 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 12 V C 2.780 178.882 176.094 0.013 0.000 1.059 12 V CA 1.940 64.256 62.300 0.026 0.000 1.051 12 V CB -0.711 31.113 31.823 0.001 0.000 0.658 12 V HN 0.414 nan 8.190 nan 0.000 0.455 13 R N 0.102 120.590 120.500 -0.020 0.000 2.070 13 R HA -0.227 4.113 4.340 -0.000 0.000 0.233 13 R C 2.328 178.590 176.300 -0.064 0.000 1.137 13 R CA 2.033 58.109 56.100 -0.041 0.000 0.945 13 R CB -0.220 30.056 30.300 -0.040 0.000 0.845 13 R HN 0.476 nan 8.270 nan 0.000 0.430 14 E N -0.250 119.897 120.200 -0.088 0.000 2.114 14 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 14 E C 2.008 178.492 176.600 -0.194 0.000 1.008 14 E CA 1.623 57.929 56.400 -0.156 0.000 0.810 14 E CB -0.331 29.239 29.700 -0.216 0.000 0.739 14 E HN 0.485 nan 8.360 nan 0.000 0.456 15 H N -0.745 118.293 119.070 -0.054 0.000 2.333 15 H HA 0.025 4.580 4.556 -0.000 0.000 0.302 15 H C 2.212 177.498 175.328 -0.070 0.000 1.075 15 H CA 1.323 57.361 56.048 -0.016 0.000 1.348 15 H CB -0.289 29.477 29.762 0.007 0.000 1.393 15 H HN 0.034 nan 8.280 nan 0.000 0.509 16 V N 1.446 121.360 119.914 -0.001 0.000 2.392 16 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 16 V C 2.125 178.009 176.094 -0.350 0.000 1.059 16 V CA 1.833 64.016 62.300 -0.195 0.000 1.051 16 V CB -0.385 31.312 31.823 -0.210 0.000 0.658 16 V HN 0.460 nan 8.190 nan 0.000 0.455 17 E N 0.055 120.137 120.200 -0.195 0.000 2.150 17 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 17 E C 2.309 178.859 176.600 -0.083 0.000 0.985 17 E CA 1.097 57.422 56.400 -0.123 0.000 0.814 17 E CB -0.255 29.403 29.700 -0.071 0.000 0.752 17 E HN 0.631 nan 8.360 nan 0.000 0.466 18 A N 1.398 124.139 122.820 -0.131 0.000 1.873 18 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 18 A C 2.194 179.742 177.584 -0.060 0.000 1.186 18 A CA 0.842 52.769 52.037 -0.184 0.000 0.616 18 A CB -0.607 18.083 19.000 -0.517 0.000 0.823 18 A HN 0.118 nan 8.150 nan 0.000 0.442 19 L N -1.260 119.971 121.223 0.012 0.000 2.079 19 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 19 L C 2.501 179.480 176.870 0.182 0.000 1.081 19 L CA 1.615 56.532 54.840 0.128 0.000 0.752 19 L CB -0.748 41.397 42.059 0.144 0.000 0.896 19 L HN 0.562 nan 8.230 nan 0.000 0.433 20 H N -0.400 118.698 119.070 0.047 0.000 2.423 20 H HA -0.113 4.443 4.556 -0.000 0.000 0.297 20 H C 2.138 177.481 175.328 0.025 0.000 1.075 20 H CA 0.661 56.730 56.048 0.034 0.000 1.342 20 H CB 0.267 30.042 29.762 0.023 0.000 1.395 20 H HN 0.275 nan 8.280 nan 0.000 0.530 21 K N 0.647 121.131 120.400 0.140 0.000 2.148 21 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 21 K C 1.500 178.146 176.600 0.077 0.000 1.050 21 K CA 0.665 56.999 56.287 0.078 0.000 0.942 21 K CB 0.164 32.688 32.500 0.038 0.000 0.724 21 K HN 0.271 nan 8.250 nan 0.000 0.446 22 L N 0.238 121.518 121.223 0.096 0.000 2.627 22 L HA 0.080 4.420 4.340 -0.000 0.000 0.233 22 L C 1.004 177.928 176.870 0.091 0.000 1.144 22 L CA 0.225 55.124 54.840 0.098 0.000 0.892 22 L CB -0.351 41.785 42.059 0.128 0.000 1.039 22 L HN 0.433 nan 8.230 nan 0.000 0.442 23 G N 0.737 109.591 108.800 0.090 0.000 2.175 23 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.265 23 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.265 23 G C 0.458 175.401 174.900 0.073 0.000 0.979 23 G CA 0.557 45.696 45.100 0.064 0.000 0.663 23 G HN 0.349 nan 8.290 nan 0.000 0.533 24 V N -1.777 118.207 119.914 0.117 0.000 2.904 24 V HA 0.781 4.901 4.120 -0.000 0.000 0.305 24 V C 0.503 176.688 176.094 0.151 0.000 1.067 24 V CA -0.317 62.053 62.300 0.116 0.000 1.044 24 V CB 1.891 33.791 31.823 0.129 0.000 1.050 24 V HN 0.465 nan 8.190 nan 0.000 0.475 25 E N 1.912 122.180 120.200 0.113 0.000 2.313 25 E HA 0.540 4.890 4.350 -0.000 0.000 0.272 25 E C -0.228 176.470 176.600 0.163 0.000 1.038 25 E CA -0.230 56.244 56.400 0.123 0.000 0.863 25 E CB 1.286 31.028 29.700 0.069 0.000 1.060 25 E HN 1.103 nan 8.360 nan 0.000 0.402 26 T N 1.217 115.897 114.554 0.210 0.000 2.916 26 T HA 0.626 4.976 4.350 -0.000 0.000 0.292 26 T C -0.948 173.820 174.700 0.114 0.000 1.064 26 T CA -1.014 61.178 62.100 0.155 0.000 1.011 26 T CB 1.444 70.379 68.868 0.112 0.000 1.152 26 T HN 0.331 nan 8.240 nan 0.000 0.510 27 L N 1.170 122.439 121.223 0.077 0.000 2.516 27 L HA 0.605 4.945 4.340 -0.000 0.000 0.267 27 L C -1.399 175.494 176.870 0.038 0.000 0.957 27 L CA -0.812 54.062 54.840 0.056 0.000 0.860 27 L CB 1.500 43.588 42.059 0.049 0.000 1.265 27 L HN 0.844 nan 8.230 nan 0.000 0.403 28 I N 5.590 126.178 120.570 0.029 0.000 2.436 28 I HA 0.205 4.375 4.170 -0.000 0.000 0.289 28 I C -0.269 175.856 176.117 0.013 0.000 1.083 28 I CA -0.431 60.877 61.300 0.015 0.000 1.372 28 I CB 1.213 39.220 38.000 0.011 0.000 1.408 28 I HN 0.331 nan 8.210 nan 0.000 0.516 29 V N 8.538 128.457 119.914 0.007 0.000 2.353 29 V HA 0.145 4.265 4.120 -0.000 0.000 0.264 29 V C 0.858 176.952 176.094 0.000 0.000 1.049 29 V CA -0.054 62.250 62.300 0.006 0.000 0.896 29 V CB 0.656 32.482 31.823 0.006 0.000 1.025 29 V HN 0.765 nan 8.190 nan 0.000 0.475 30 K N 3.666 124.068 120.400 0.002 0.000 2.387 30 K HA 0.397 4.717 4.320 -0.000 0.000 0.197 30 K C 0.100 176.700 176.600 0.001 0.000 1.127 30 K CA 0.181 56.468 56.287 0.000 0.000 0.950 30 K CB 0.588 33.088 32.500 0.001 0.000 1.017 30 K HN 0.426 nan 8.250 nan 0.000 0.519 31 L N 1.389 122.614 121.223 0.003 0.000 2.334 31 L HA 0.262 4.602 4.340 -0.000 0.000 0.272 31 L C -1.961 174.911 176.870 0.004 0.000 1.020 31 L CA -2.297 52.545 54.840 0.003 0.000 0.812 31 L CB 1.233 43.294 42.059 0.004 0.000 1.264 31 L HN -0.198 nan 8.230 nan 0.000 0.439 32 P HA -0.232 nan 4.420 nan 0.000 0.215 32 P C 0.957 178.261 177.300 0.006 0.000 1.163 32 P CA 1.386 64.488 63.100 0.004 0.000 0.894 32 P CB 0.072 31.774 31.700 0.003 0.000 0.791 33 E N -0.126 120.077 120.200 0.006 0.000 2.393 33 E HA -0.228 4.122 4.350 -0.000 0.000 0.201 33 E C 1.652 178.258 176.600 0.009 0.000 1.025 33 E CA 0.880 57.284 56.400 0.007 0.000 0.856 33 E CB -0.911 28.793 29.700 0.007 0.000 0.771 33 E HN 0.448 nan 8.360 nan 0.000 0.526 34 Q N 0.165 119.971 119.800 0.010 0.000 2.408 34 Q HA 0.139 4.479 4.340 -0.000 0.000 0.205 34 Q C 1.966 177.975 176.000 0.015 0.000 0.919 34 Q CA 0.135 55.946 55.803 0.013 0.000 0.932 34 Q CB 0.190 28.935 28.738 0.013 0.000 1.058 34 Q HN 0.375 nan 8.270 nan 0.000 0.517 35 L N 0.862 122.093 121.223 0.013 0.000 2.275 35 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 35 L C 0.901 177.781 176.870 0.017 0.000 1.119 35 L CA 0.710 55.559 54.840 0.016 0.000 0.790 35 L CB 0.020 42.086 42.059 0.012 0.000 0.919 35 L HN 0.172 nan 8.230 nan 0.000 0.443 36 D N -0.491 119.917 120.400 0.014 0.000 2.328 36 D HA 0.046 4.686 4.640 -0.000 0.000 0.221 36 D C 1.455 177.763 176.300 0.015 0.000 1.072 36 D CA 0.540 54.548 54.000 0.013 0.000 0.850 36 D CB 0.465 41.272 40.800 0.010 0.000 0.922 36 D HN 0.411 nan 8.370 nan 0.000 0.516 37 M N 0.391 120.002 119.600 0.018 0.000 2.405 37 M HA 0.120 4.600 4.480 -0.000 0.000 0.292 37 M C -0.000 176.315 176.300 0.026 0.000 1.111 37 M CA -0.070 55.242 55.300 0.020 0.000 0.979 37 M CB 1.354 33.966 32.600 0.020 0.000 1.426 37 M HN -0.227 nan 8.290 nan 0.000 0.509 38 V N -4.307 115.624 119.914 0.029 0.000 2.962 38 V HA 0.504 4.624 4.120 -0.000 0.000 0.313 38 V C -0.284 175.831 176.094 0.035 0.000 1.099 38 V CA -0.865 61.458 62.300 0.039 0.000 0.971 38 V CB 1.963 33.817 31.823 0.052 0.000 1.028 38 V HN 0.067 nan 8.190 nan 0.000 0.430 39 D N 1.984 122.405 120.400 0.035 0.000 2.327 39 D HA 0.274 4.914 4.640 -0.000 0.000 0.205 39 D C 0.795 177.109 176.300 0.023 0.000 0.989 39 D CA 1.537 55.545 54.000 0.014 0.000 0.873 39 D CB 1.024 41.821 40.800 -0.005 0.000 0.955 39 D HN 0.944 nan 8.370 nan 0.000 0.515 40 G N 0.336 109.183 108.800 0.080 0.000 2.690 40 G HA2 0.522 4.482 3.960 -0.000 0.000 0.293 40 G HA3 0.522 4.482 3.960 -0.000 0.000 0.293 40 G C -2.043 172.996 174.900 0.232 0.000 1.399 40 G CA -0.493 44.718 45.100 0.185 0.000 0.890 40 G HN 0.033 nan 8.290 nan 0.000 0.485 41 L N 0.738 122.129 121.223 0.279 0.000 2.408 41 L HA 0.733 5.073 4.340 -0.000 0.000 0.268 41 L C -0.982 175.894 176.870 0.009 0.000 0.986 41 L CA -0.766 54.147 54.840 0.121 0.000 0.820 41 L CB 1.852 43.950 42.059 0.065 0.000 1.303 41 L HN 0.480 nan 8.230 nan 0.000 0.411 42 I N 5.708 126.209 120.570 -0.114 0.000 2.378 42 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 42 I C -0.741 175.182 176.117 -0.324 0.000 0.992 42 I CA -0.614 60.481 61.300 -0.343 0.000 1.154 42 I CB 1.541 39.259 38.000 -0.470 0.000 1.315 42 I HN 0.427 nan 8.210 nan 0.000 0.448 43 L N 8.813 129.826 121.223 -0.350 0.000 2.270 43 L HA 0.393 4.733 4.340 -0.000 0.000 0.286 43 L C -2.056 174.610 176.870 -0.340 0.000 1.059 43 L CA -1.694 52.992 54.840 -0.257 0.000 0.839 43 L CB 0.499 42.449 42.059 -0.180 0.000 1.221 43 L HN 0.291 nan 8.230 nan 0.000 0.431 44 P HA 0.102 nan 4.420 nan 0.000 0.277 44 P C 0.140 177.412 177.300 -0.046 0.000 1.276 44 P CA -0.188 62.810 63.100 -0.169 0.000 0.788 44 P CB 0.883 32.564 31.700 -0.031 0.000 1.114 45 G N -1.911 106.933 108.800 0.073 0.000 2.572 45 G HA2 0.525 4.485 3.960 -0.000 0.000 0.261 45 G HA3 0.525 4.485 3.960 -0.000 0.000 0.261 45 G C 0.119 175.031 174.900 0.020 0.000 1.197 45 G CA 0.087 45.259 45.100 0.120 0.000 0.870 45 G HN 0.835 nan 8.290 nan 0.000 0.548 46 G N -0.614 108.197 108.800 0.018 0.000 2.403 46 G HA2 0.294 4.254 3.960 -0.000 0.000 0.223 46 G HA3 0.294 4.254 3.960 -0.000 0.000 0.223 46 G C -1.401 173.501 174.900 0.004 0.000 1.287 46 G CA -0.465 44.629 45.100 -0.009 0.000 0.982 46 G HN 0.743 nan 8.290 nan 0.000 0.471 47 E N 0.476 120.674 120.200 -0.003 0.000 2.092 47 E HA 0.571 4.921 4.350 -0.000 0.000 0.271 47 E C 1.435 178.034 176.600 -0.001 0.000 0.919 47 E CA 0.385 56.786 56.400 0.002 0.000 0.760 47 E CB 1.424 31.124 29.700 0.000 0.000 1.106 47 E HN 0.685 nan 8.360 nan 0.000 0.408 48 S N 1.912 117.613 115.700 0.002 0.000 2.365 48 S HA -0.291 4.179 4.470 -0.000 0.000 0.225 48 S C 1.940 176.537 174.600 -0.004 0.000 1.039 48 S CA 1.965 60.163 58.200 -0.004 0.000 1.033 48 S CB -0.928 62.272 63.200 -0.001 0.000 0.887 48 S HN 0.644 nan 8.310 nan 0.000 0.447 49 T N -0.763 113.791 114.554 0.000 0.000 2.788 49 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 49 T C 1.859 176.557 174.700 -0.003 0.000 1.044 49 T CA 1.927 64.026 62.100 -0.000 0.000 1.139 49 T CB -1.469 67.400 68.868 0.002 0.000 0.867 49 T HN 0.458 nan 8.240 nan 0.000 0.454 50 T N 1.663 116.215 114.554 -0.003 0.000 2.732 50 T HA 0.120 4.470 4.350 -0.000 0.000 0.261 50 T C 2.019 176.715 174.700 -0.008 0.000 1.040 50 T CA 1.523 63.620 62.100 -0.005 0.000 1.145 50 T CB -0.421 68.443 68.868 -0.006 0.000 0.866 50 T HN 0.319 nan 8.240 nan 0.000 0.427 51 M N 0.245 119.839 119.600 -0.011 0.000 2.073 51 M HA -0.078 4.402 4.480 -0.000 0.000 0.258 51 M C 2.258 178.551 176.300 -0.012 0.000 1.070 51 M CA 1.536 56.827 55.300 -0.014 0.000 1.103 51 M CB -0.471 32.117 32.600 -0.020 0.000 1.321 51 M HN 0.151 nan 8.290 nan 0.000 0.405 52 I N 0.037 120.601 120.570 -0.010 0.000 2.286 52 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 52 I C 2.420 178.533 176.117 -0.006 0.000 1.115 52 I CA 1.606 62.901 61.300 -0.008 0.000 1.392 52 I CB -0.430 37.566 38.000 -0.007 0.000 1.065 52 I HN 0.156 nan 8.210 nan 0.000 0.418 53 R N 1.024 121.521 120.500 -0.005 0.000 2.070 53 R HA -0.114 4.226 4.340 -0.000 0.000 0.233 53 R C 2.177 178.474 176.300 -0.004 0.000 1.137 53 R CA 2.171 58.268 56.100 -0.004 0.000 0.945 53 R CB -0.995 29.304 30.300 -0.003 0.000 0.845 53 R HN 0.457 nan 8.270 nan 0.000 0.430 54 I N 0.180 120.747 120.570 -0.005 0.000 2.163 54 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 54 I C 1.953 178.066 176.117 -0.005 0.000 1.085 54 I CA 0.896 62.192 61.300 -0.005 0.000 1.347 54 I CB -0.385 37.611 38.000 -0.007 0.000 1.044 54 I HN 0.175 nan 8.210 nan 0.000 0.408 55 L N 0.889 122.108 121.223 -0.007 0.000 2.043 55 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 55 L C 2.419 179.287 176.870 -0.004 0.000 1.075 55 L CA 1.937 56.773 54.840 -0.007 0.000 0.752 55 L CB -0.830 41.224 42.059 -0.009 0.000 0.891 55 L HN 0.177 nan 8.230 nan 0.000 0.432 56 K N -0.903 119.495 120.400 -0.004 0.000 2.044 56 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 56 K C 1.830 178.429 176.600 -0.002 0.000 1.049 56 K CA 1.136 57.421 56.287 -0.003 0.000 0.945 56 K CB -0.123 32.376 32.500 -0.002 0.000 0.724 56 K HN 0.375 nan 8.250 nan 0.000 0.440 57 E N 0.112 120.310 120.200 -0.002 0.000 2.331 57 E HA -0.122 4.228 4.350 -0.000 0.000 0.199 57 E C 1.187 177.786 176.600 -0.001 0.000 1.008 57 E CA 0.709 57.108 56.400 -0.002 0.000 0.843 57 E CB 0.117 29.816 29.700 -0.002 0.000 0.761 57 E HN 0.228 nan 8.360 nan 0.000 0.507 58 M N 0.391 119.990 119.600 -0.002 0.000 2.405 58 M HA 0.052 4.532 4.480 -0.000 0.000 0.292 58 M C -0.593 175.706 176.300 -0.001 0.000 1.111 58 M CA 0.210 55.509 55.300 -0.001 0.000 0.979 58 M CB 0.186 32.785 32.600 -0.002 0.000 1.426 58 M HN -0.141 nan 8.290 nan 0.000 0.509 59 D N 1.410 121.810 120.400 -0.001 0.000 2.803 59 D HA -0.216 4.424 4.640 -0.000 0.000 0.233 59 D C 0.693 176.993 176.300 0.000 0.000 1.182 59 D CA 0.766 54.766 54.000 -0.000 0.000 0.726 59 D CB -0.823 39.977 40.800 0.000 0.000 0.987 59 D HN 0.422 nan 8.370 nan 0.000 0.412 60 M N -0.691 118.909 119.600 -0.001 0.000 2.329 60 M HA -0.035 4.445 4.480 -0.000 0.000 0.281 60 M C 1.890 178.190 176.300 -0.001 0.000 1.088 60 M CA -0.200 55.099 55.300 -0.001 0.000 1.108 60 M CB 0.445 33.044 32.600 -0.002 0.000 1.657 60 M HN 0.030 nan 8.290 nan 0.000 0.579 61 D N 1.535 121.934 120.400 -0.002 0.000 2.088 61 D HA -0.232 4.408 4.640 -0.000 0.000 0.191 61 D C 1.258 177.558 176.300 -0.000 0.000 0.992 61 D CA 1.744 55.742 54.000 -0.002 0.000 0.831 61 D CB -0.644 40.155 40.800 -0.003 0.000 0.973 61 D HN 0.378 nan 8.370 nan 0.000 0.447 62 E N 0.613 120.813 120.200 0.000 0.000 2.097 62 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 62 E C 2.226 178.828 176.600 0.002 0.000 1.000 62 E CA 1.267 57.668 56.400 0.001 0.000 0.804 62 E CB -0.119 29.581 29.700 0.001 0.000 0.740 62 E HN 0.358 nan 8.360 nan 0.000 0.454 63 K N 0.843 121.245 120.400 0.003 0.000 2.217 63 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 63 K C 2.116 178.719 176.600 0.005 0.000 1.051 63 K CA 0.418 56.707 56.287 0.004 0.000 0.952 63 K CB 0.065 32.567 32.500 0.004 0.000 0.736 63 K HN 0.125 nan 8.250 nan 0.000 0.453 64 L N 0.693 121.918 121.223 0.004 0.000 2.072 64 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 64 L C 2.022 178.896 176.870 0.006 0.000 1.079 64 L CA 0.960 55.803 54.840 0.005 0.000 0.752 64 L CB -0.138 41.921 42.059 0.000 0.000 0.906 64 L HN 0.048 nan 8.230 nan 0.000 0.436 65 V N 0.376 120.293 119.914 0.005 0.000 2.233 65 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 65 V C 2.371 178.469 176.094 0.008 0.000 1.050 65 V CA 2.136 64.439 62.300 0.006 0.000 1.010 65 V CB -0.673 31.152 31.823 0.004 0.000 0.637 65 V HN 0.491 nan 8.190 nan 0.000 0.444 66 E N 0.035 120.239 120.200 0.007 0.000 2.035 66 E HA -0.343 4.007 4.350 -0.000 0.000 0.204 66 E C 2.383 178.988 176.600 0.009 0.000 1.025 66 E CA 1.829 58.233 56.400 0.007 0.000 0.835 66 E CB -0.345 29.358 29.700 0.006 0.000 0.764 66 E HN 0.300 nan 8.360 nan 0.000 0.457 67 R N 0.993 121.499 120.500 0.010 0.000 2.153 67 R HA -0.183 4.157 4.340 -0.000 0.000 0.252 67 R C 2.097 178.407 176.300 0.017 0.000 1.158 67 R CA 1.463 57.571 56.100 0.013 0.000 0.975 67 R CB -0.482 29.826 30.300 0.014 0.000 0.871 67 R HN 0.272 nan 8.270 nan 0.000 0.450 68 I N 0.024 120.604 120.570 0.018 0.000 2.233 68 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 68 I C 1.551 177.680 176.117 0.019 0.000 1.093 68 I CA 1.098 62.412 61.300 0.023 0.000 1.380 68 I CB -0.419 37.595 38.000 0.023 0.000 1.067 68 I HN 0.222 nan 8.210 nan 0.000 0.413 69 N N 1.327 120.036 118.700 0.014 0.000 2.289 69 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 69 N C 0.971 176.487 175.510 0.010 0.000 1.016 69 N CA 0.968 54.025 53.050 0.012 0.000 0.872 69 N CB -0.476 38.016 38.487 0.009 0.000 0.973 69 N HN 0.381 nan 8.380 nan 0.000 0.433 70 N N 0.457 119.163 118.700 0.009 0.000 2.421 70 N HA 0.050 4.790 4.740 -0.000 0.000 0.201 70 N C 0.894 176.408 175.510 0.006 0.000 1.198 70 N CA 0.462 53.516 53.050 0.006 0.000 0.838 70 N CB 0.158 38.649 38.487 0.006 0.000 1.011 70 N HN 0.301 nan 8.380 nan 0.000 0.463 71 G N 0.531 109.336 108.800 0.009 0.000 2.136 71 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.242 71 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.242 71 G C -0.068 174.839 174.900 0.011 0.000 0.989 71 G CA -0.152 44.952 45.100 0.008 0.000 0.682 71 G HN 0.369 nan 8.290 nan 0.000 0.522 72 L N 1.918 123.154 121.223 0.022 0.000 2.477 72 L HA 0.558 4.898 4.340 -0.000 0.000 0.272 72 L C -1.780 175.126 176.870 0.061 0.000 1.157 72 L CA -1.836 53.024 54.840 0.033 0.000 0.889 72 L CB 0.183 42.266 42.059 0.040 0.000 1.158 72 L HN -0.048 nan 8.230 nan 0.000 0.473 73 P HA 0.142 nan 4.420 nan 0.000 0.267 73 P C -1.227 176.279 177.300 0.343 0.000 1.209 73 P CA 0.089 63.255 63.100 0.110 0.000 0.763 73 P CB 0.816 32.450 31.700 -0.109 0.000 0.816 74 V N 5.109 125.265 119.914 0.404 0.000 2.789 74 V HA 0.495 4.615 4.120 -0.000 0.000 0.311 74 V C -0.863 175.348 176.094 0.196 0.000 1.073 74 V CA -0.527 61.943 62.300 0.283 0.000 0.921 74 V CB 2.037 33.927 31.823 0.111 0.000 1.009 74 V HN 0.329 nan 8.190 nan 0.000 0.426 75 F N 4.141 123.794 119.950 -0.494 0.000 2.499 75 F HA 0.857 5.383 4.527 -0.000 0.000 0.333 75 F C -0.069 175.437 175.800 -0.490 0.000 1.138 75 F CA -1.541 56.029 58.000 -0.717 0.000 0.945 75 F CB 1.255 39.299 39.000 -1.593 0.000 1.181 75 F HN 0.589 nan 8.300 nan 0.000 0.435 76 A N 3.747 126.405 122.820 -0.270 0.000 2.331 76 A HA 0.716 5.036 4.320 -0.000 0.000 0.320 76 A C -0.692 176.588 177.584 -0.507 0.000 1.138 76 A CA -0.451 51.344 52.037 -0.404 0.000 0.790 76 A CB 0.793 19.675 19.000 -0.197 0.000 1.206 76 A HN 0.801 nan 8.150 nan 0.000 0.470 77 T N -0.506 113.732 114.554 -0.526 0.000 2.786 77 T HA 0.481 4.831 4.350 -0.000 0.000 0.283 77 T C 0.624 175.134 174.700 -0.316 0.000 0.992 77 T CA 0.060 61.874 62.100 -0.477 0.000 0.954 77 T CB 0.257 68.872 68.868 -0.421 0.000 0.934 77 T HN 2.266 nan 8.240 nan 0.000 0.440 78 C N 2.884 121.971 119.300 -0.355 0.000 5.885 78 C HA -0.396 4.064 4.460 -0.000 0.000 0.328 78 C C 2.879 177.817 174.990 -0.087 0.000 2.433 78 C CA 2.521 61.409 59.018 -0.217 0.000 2.197 78 C CB -1.749 25.844 27.740 -0.246 0.000 3.236 78 C HN 1.438 nan 8.230 nan 0.000 0.260 79 A N 0.913 123.714 122.820 -0.032 0.000 1.940 79 A HA 0.127 4.446 4.320 -0.000 0.000 0.219 79 A C 2.586 180.137 177.584 -0.056 0.000 1.176 79 A CA 3.228 55.252 52.037 -0.021 0.000 0.631 79 A CB -1.519 17.480 19.000 -0.002 0.000 0.814 79 A HN 2.055 nan 8.150 nan 0.000 0.446 80 G N -0.405 108.335 108.800 -0.100 0.000 2.446 80 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 80 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 80 G C 1.531 176.377 174.900 -0.091 0.000 1.168 80 G CA 1.358 46.386 45.100 -0.119 0.000 0.771 80 G HN 0.339 nan 8.290 nan 0.000 0.551 81 V N 1.454 121.310 119.914 -0.097 0.000 2.255 81 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 81 V C 2.812 178.886 176.094 -0.034 0.000 1.051 81 V CA 1.856 64.119 62.300 -0.062 0.000 1.018 81 V CB -0.485 31.302 31.823 -0.060 0.000 0.641 81 V HN 0.426 nan 8.190 nan 0.000 0.445 82 I N -0.666 119.888 120.570 -0.026 0.000 2.335 82 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 82 I C 2.374 178.482 176.117 -0.014 0.000 1.129 82 I CA 1.210 62.503 61.300 -0.011 0.000 1.402 82 I CB -0.377 37.621 38.000 -0.003 0.000 1.069 82 I HN 0.309 nan 8.210 nan 0.000 0.424 83 L N 0.592 121.801 121.223 -0.024 0.000 2.056 83 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 83 L C 2.231 179.090 176.870 -0.019 0.000 1.078 83 L CA 1.833 56.660 54.840 -0.023 0.000 0.749 83 L CB -0.385 41.653 42.059 -0.034 0.000 0.901 83 L HN 0.129 nan 8.230 nan 0.000 0.433 84 L N -0.564 120.645 121.223 -0.022 0.000 2.179 84 L HA 0.103 4.443 4.340 -0.000 0.000 0.208 84 L C 1.437 178.304 176.870 -0.006 0.000 1.096 84 L CA 0.243 55.075 54.840 -0.014 0.000 0.779 84 L CB -0.852 41.198 42.059 -0.015 0.000 0.922 84 L HN 0.226 nan 8.230 nan 0.000 0.443 85 A N 0.524 123.340 122.820 -0.006 0.000 2.613 85 A HA -0.132 4.188 4.320 -0.000 0.000 0.230 85 A C 1.254 178.839 177.584 0.001 0.000 1.051 85 A CA 0.610 52.647 52.037 -0.000 0.000 0.754 85 A CB 0.143 19.143 19.000 0.001 0.000 0.979 85 A HN 0.287 nan 8.150 nan 0.000 0.510 86 K N 0.527 120.929 120.400 0.004 0.000 2.211 86 K HA 0.034 4.354 4.320 -0.000 0.000 0.201 86 K C 0.307 176.909 176.600 0.003 0.000 1.052 86 K CA 0.843 57.133 56.287 0.004 0.000 0.973 86 K CB 0.161 32.664 32.500 0.005 0.000 0.766 86 K HN 0.713 nan 8.250 nan 0.000 0.466 87 R N 0.572 121.074 120.500 0.004 0.000 2.621 87 R HA 0.495 4.835 4.340 -0.000 0.000 0.292 87 R C -0.953 175.349 176.300 0.003 0.000 0.969 87 R CA -0.468 55.634 56.100 0.003 0.000 0.887 87 R CB 2.069 32.371 30.300 0.003 0.000 1.180 87 R HN -0.053 nan 8.270 nan 0.000 0.450 88 I N 3.355 123.926 120.570 0.002 0.000 2.468 88 I HA 0.272 4.442 4.170 -0.000 0.000 0.285 88 I C -0.069 176.048 176.117 0.001 0.000 1.039 88 I CA -0.912 60.389 61.300 0.002 0.000 1.074 88 I CB 1.824 39.826 38.000 0.003 0.000 1.228 88 I HN 0.537 nan 8.210 nan 0.000 0.436 94 E N 3.551 123.751 120.200 -0.000 0.000 2.437 94 E HA 0.121 4.471 4.350 -0.000 0.000 0.263 94 E C -0.450 176.148 176.600 -0.002 0.000 1.030 94 E CA 0.598 56.997 56.400 -0.001 0.000 0.934 94 E CB 0.665 30.364 29.700 -0.001 0.000 0.943 94 E HN 0.474 nan 8.360 nan 0.000 0.444 95 K N 0.907 121.306 120.400 -0.002 0.000 2.578 95 K HA 0.233 4.552 4.320 -0.000 0.000 0.287 95 K C -0.075 176.523 176.600 -0.004 0.000 1.010 95 K CA -0.835 55.450 56.287 -0.004 0.000 0.889 95 K CB 0.515 33.013 32.500 -0.003 0.000 1.514 95 K HN 0.302 nan 8.250 nan 0.000 0.424 96 L N 0.645 121.865 121.223 -0.005 0.000 2.240 96 L HA 0.094 4.434 4.340 -0.000 0.000 0.211 96 L C 0.959 177.828 176.870 -0.001 0.000 1.106 96 L CA 1.047 55.884 54.840 -0.004 0.000 0.793 96 L CB -0.576 41.480 42.059 -0.006 0.000 0.927 96 L HN 1.138 nan 8.230 nan 0.000 0.446 97 G N 0.795 109.594 108.800 -0.001 0.000 2.370 97 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.293 97 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.293 97 G C 0.547 175.449 174.900 0.003 0.000 0.992 97 G CA 0.517 45.618 45.100 0.001 0.000 1.247 97 G HN 0.362 nan 8.290 nan 0.000 0.505 98 V N -2.278 117.639 119.914 0.004 0.000 3.368 98 V HA 0.575 4.695 4.120 -0.000 0.000 0.255 98 V C 0.933 177.033 176.094 0.010 0.000 1.466 98 V CA 0.546 62.851 62.300 0.008 0.000 1.095 98 V CB 0.291 32.120 31.823 0.009 0.000 0.899 98 V HN 0.705 nan 8.190 nan 0.000 0.440 99 L N 3.025 124.253 121.223 0.009 0.000 2.278 99 L HA 0.559 4.899 4.340 -0.000 0.000 0.287 99 L C 0.027 176.904 176.870 0.012 0.000 1.072 99 L CA 0.183 55.030 54.840 0.012 0.000 0.819 99 L CB 0.517 42.581 42.059 0.010 0.000 1.176 99 L HN 0.340 nan 8.230 nan 0.000 0.435 100 D N 6.078 126.486 120.400 0.014 0.000 2.597 100 D HA 0.239 4.879 4.640 -0.000 0.000 0.228 100 D C -0.382 175.927 176.300 0.015 0.000 1.120 100 D CA 0.339 54.347 54.000 0.013 0.000 1.083 100 D CB -0.432 40.377 40.800 0.014 0.000 1.116 100 D HN 0.444 nan 8.370 nan 0.000 0.487 101 I N -2.460 118.118 120.570 0.014 0.000 3.195 101 I HA 0.541 4.711 4.170 -0.000 0.000 0.313 101 I C -0.961 175.164 176.117 0.013 0.000 1.237 101 I CA -0.961 60.348 61.300 0.016 0.000 0.963 101 I CB 2.388 40.400 38.000 0.020 0.000 1.278 101 I HN -0.255 nan 8.210 nan 0.000 0.460 102 T N 3.116 117.678 114.554 0.013 0.000 2.792 102 T HA 0.616 4.966 4.350 -0.000 0.000 0.280 102 T C -0.357 174.350 174.700 0.011 0.000 0.990 102 T CA -0.562 61.543 62.100 0.010 0.000 0.960 102 T CB 1.581 70.453 68.868 0.007 0.000 0.939 102 T HN 0.678 nan 8.240 nan 0.000 0.439 103 V N 0.840 120.760 119.914 0.009 0.000 2.815 103 V HA 0.753 4.873 4.120 -0.000 0.000 0.314 103 V C -0.492 175.605 176.094 0.005 0.000 1.064 103 V CA -1.039 61.268 62.300 0.012 0.000 0.952 103 V CB 2.062 33.895 31.823 0.016 0.000 1.020 103 V HN 0.899 nan 8.190 nan 0.000 0.439 104 E N 2.877 123.077 120.200 -0.000 0.000 2.155 104 E HA 0.447 4.797 4.350 -0.000 0.000 0.264 104 E C -0.433 176.165 176.600 -0.004 0.000 0.886 104 E CA -0.787 55.606 56.400 -0.012 0.000 0.752 104 E CB 1.397 31.076 29.700 -0.035 0.000 1.133 104 E HN 0.761 nan 8.360 nan 0.000 0.414 105 R N 3.024 123.528 120.500 0.007 0.000 2.641 105 R HA 0.155 4.495 4.340 -0.000 0.000 0.269 105 R C 0.200 176.517 176.300 0.030 0.000 1.074 105 R CA -0.365 55.750 56.100 0.025 0.000 1.133 105 R CB 0.294 30.609 30.300 0.024 0.000 1.029 105 R HN 0.656 nan 8.270 nan 0.000 0.488 106 N N 0.429 119.167 118.700 0.064 0.000 2.708 106 N HA -0.257 4.483 4.740 -0.000 0.000 0.251 106 N C 0.460 176.001 175.510 0.052 0.000 1.017 106 N CA 0.950 54.052 53.050 0.087 0.000 0.742 106 N CB -0.849 37.679 38.487 0.068 0.000 0.943 106 N HN 0.780 nan 8.380 nan 0.000 0.539 107 A N -0.890 121.921 122.820 -0.016 0.000 2.070 107 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 107 A C 1.409 178.835 177.584 -0.263 0.000 1.159 107 A CA 1.063 52.986 52.037 -0.190 0.000 0.656 107 A CB -0.273 18.518 19.000 -0.349 0.000 0.800 107 A HN 0.472 nan 8.150 nan 0.000 0.453 108 Y N -1.078 119.296 120.300 0.123 0.000 2.462 108 Y HA 0.418 4.968 4.550 -0.000 0.000 0.261 108 Y C 1.523 177.491 175.900 0.113 0.000 1.146 108 Y CA 0.228 58.414 58.100 0.143 0.000 1.283 108 Y CB 0.180 38.803 38.460 0.272 0.000 1.090 108 Y HN 0.501 nan 8.280 nan 0.000 0.526 109 G N -0.098 108.825 108.800 0.205 0.000 2.352 109 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.324 109 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.324 109 G C -0.738 174.245 174.900 0.138 0.000 1.249 109 G CA -1.246 43.940 45.100 0.144 0.000 1.053 109 G HN -0.079 nan 8.290 nan 0.000 0.492 110 R N -0.143 120.420 120.500 0.105 0.000 2.783 110 R HA 0.300 4.640 4.340 -0.000 0.000 0.276 110 R C 1.850 178.209 176.300 0.098 0.000 1.223 110 R CA 0.223 56.375 56.100 0.087 0.000 1.173 110 R CB -0.019 30.319 30.300 0.064 0.000 1.157 110 R HN 0.727 nan 8.270 nan 0.000 0.600 111 Q N 0.778 120.622 119.800 0.074 0.000 2.181 111 Q HA -0.119 4.221 4.340 -0.000 0.000 0.205 111 Q C 1.608 177.649 176.000 0.070 0.000 0.980 111 Q CA 1.619 57.462 55.803 0.067 0.000 0.862 111 Q CB -0.481 28.282 28.738 0.043 0.000 0.905 111 Q HN 0.443 nan 8.270 nan 0.000 0.429 112 V N 0.441 120.395 119.914 0.066 0.000 2.867 112 V HA -0.148 3.972 4.120 -0.000 0.000 0.260 112 V C 1.318 177.466 176.094 0.090 0.000 1.099 112 V CA 1.895 64.233 62.300 0.064 0.000 1.122 112 V CB -0.307 31.548 31.823 0.052 0.000 0.708 112 V HN 0.365 nan 8.190 nan 0.000 0.490 113 E N 0.315 120.587 120.200 0.120 0.000 2.435 113 E HA 0.095 4.445 4.350 -0.000 0.000 0.195 113 E C 1.175 177.925 176.600 0.251 0.000 1.029 113 E CA 0.117 56.622 56.400 0.175 0.000 0.865 113 E CB -0.141 29.682 29.700 0.205 0.000 0.833 113 E HN 0.558 nan 8.360 nan 0.000 0.510 114 S N 1.459 117.262 115.700 0.172 0.000 2.558 114 S HA 0.152 4.622 4.470 -0.000 0.000 0.293 114 S C 0.090 174.784 174.600 0.157 0.000 1.292 114 S CA 0.174 58.438 58.200 0.106 0.000 1.063 114 S CB -0.164 63.056 63.200 0.034 0.000 0.831 114 S HN 0.204 nan 8.310 nan 0.000 0.499 115 F N -0.157 119.782 119.950 -0.018 0.000 2.643 115 F HA 0.767 5.294 4.527 -0.000 0.000 0.314 115 F C -0.724 175.065 175.800 -0.018 0.000 1.096 115 F CA -1.314 56.662 58.000 -0.041 0.000 0.953 115 F CB 1.403 40.347 39.000 -0.093 0.000 1.345 115 F HN 0.531 nan 8.300 nan 0.000 0.468 116 E N 0.686 120.941 120.200 0.092 0.000 2.234 116 E HA 0.631 4.981 4.350 -0.000 0.000 0.266 116 E C -1.510 175.092 176.600 0.004 0.000 0.877 116 E CA -0.828 55.540 56.400 -0.053 0.000 0.758 116 E CB 2.361 31.977 29.700 -0.140 0.000 1.170 116 E HN 0.844 nan 8.360 nan 0.000 0.415 117 T N 2.139 116.647 114.554 -0.076 0.000 2.843 117 T HA 0.479 4.829 4.350 -0.000 0.000 0.302 117 T C -1.658 172.911 174.700 -0.219 0.000 1.232 117 T CA -0.652 61.393 62.100 -0.092 0.000 1.009 117 T CB 0.759 69.595 68.868 -0.053 0.000 1.254 117 T HN 0.378 nan 8.240 nan 0.000 0.504 118 F N 2.167 122.115 119.950 -0.002 0.000 2.410 118 F HA 0.618 5.145 4.527 -0.000 0.000 0.348 118 F C 0.344 176.159 175.800 0.025 0.000 1.106 118 F CA -0.209 57.788 58.000 -0.005 0.000 1.163 118 F CB 1.359 40.360 39.000 0.002 0.000 1.129 118 F HN 0.217 nan 8.300 nan 0.000 0.516 119 V N 3.177 123.210 119.914 0.198 0.000 2.715 119 V HA 0.333 4.453 4.120 -0.000 0.000 0.310 119 V C -0.473 175.724 176.094 0.173 0.000 1.054 119 V CA -1.142 61.249 62.300 0.152 0.000 0.928 119 V CB 2.108 33.950 31.823 0.032 0.000 1.007 119 V HN 0.590 nan 8.190 nan 0.000 0.437 120 E N 3.870 124.153 120.200 0.139 0.000 2.115 120 E HA 0.481 4.831 4.350 -0.000 0.000 0.282 120 E C -1.040 175.614 176.600 0.091 0.000 0.987 120 E CA -0.213 56.256 56.400 0.114 0.000 0.797 120 E CB 1.577 31.328 29.700 0.085 0.000 1.086 120 E HN 0.488 nan 8.360 nan 0.000 0.397 121 I N 5.191 125.813 120.570 0.087 0.000 2.503 121 I HA 0.164 4.334 4.170 -0.000 0.000 0.277 121 I C -1.938 174.201 176.117 0.037 0.000 1.078 121 I CA -2.073 59.248 61.300 0.035 0.000 1.184 121 I CB 1.016 39.004 38.000 -0.021 0.000 1.353 121 I HN 0.235 nan 8.210 nan 0.000 0.490 122 P HA -0.282 nan 4.420 nan 0.000 0.217 122 P C 1.701 179.030 177.300 0.049 0.000 1.158 122 P CA 1.526 64.653 63.100 0.044 0.000 0.887 122 P CB 0.303 32.026 31.700 0.039 0.000 0.792 123 A N -0.821 122.018 122.820 0.033 0.000 2.139 123 A HA -0.152 4.168 4.320 -0.000 0.000 0.221 123 A C 1.847 179.499 177.584 0.113 0.000 1.159 123 A CA 2.127 54.208 52.037 0.073 0.000 0.662 123 A CB -1.369 17.653 19.000 0.036 0.000 0.796 123 A HN 0.288 nan 8.150 nan 0.000 0.463 124 V N -5.516 114.441 119.914 0.072 0.000 3.380 124 V HA 0.640 4.760 4.120 -0.000 0.000 0.307 124 V C 0.592 176.760 176.094 0.124 0.000 1.434 124 V CA 0.296 62.668 62.300 0.121 0.000 1.075 124 V CB -0.629 31.257 31.823 0.104 0.000 0.954 124 V HN 1.450 nan 8.190 nan 0.000 0.444 125 G N 1.546 110.405 108.800 0.099 0.000 2.347 125 G HA2 0.097 4.057 3.960 -0.000 0.000 0.321 125 G HA3 0.097 4.057 3.960 -0.000 0.000 0.321 125 G C -0.073 174.872 174.900 0.074 0.000 1.412 125 G CA -0.125 45.027 45.100 0.088 0.000 0.990 125 G HN 0.480 nan 8.290 nan 0.000 0.637 126 K N -0.811 119.623 120.400 0.055 0.000 2.167 126 K HA 0.102 4.422 4.320 -0.000 0.000 0.203 126 K C 0.164 176.786 176.600 0.037 0.000 1.052 126 K CA 0.930 57.241 56.287 0.040 0.000 0.956 126 K CB 0.104 32.619 32.500 0.025 0.000 0.735 126 K HN 0.366 nan 8.250 nan 0.000 0.451 127 D N 3.783 124.206 120.400 0.038 0.000 2.450 127 D HA 0.099 4.739 4.640 -0.000 0.000 0.247 127 D C -2.142 174.197 176.300 0.065 0.000 1.162 127 D CA -0.959 53.053 54.000 0.019 0.000 0.879 127 D CB 0.856 41.665 40.800 0.015 0.000 1.163 127 D HN 0.131 nan 8.370 nan 0.000 0.472 128 P HA 0.065 nan 4.420 nan 0.000 0.270 128 P C -0.557 176.920 177.300 0.294 0.000 1.223 128 P CA -0.191 62.995 63.100 0.145 0.000 0.785 128 P CB 0.460 32.199 31.700 0.065 0.000 0.923 129 F N 1.343 121.410 119.950 0.195 0.000 2.422 129 F HA 0.381 4.908 4.527 -0.000 0.000 0.333 129 F C 0.929 176.774 175.800 0.074 0.000 1.095 129 F CA -0.906 57.179 58.000 0.143 0.000 1.038 129 F CB 1.210 40.231 39.000 0.035 0.000 1.156 129 F HN 0.072 nan 8.300 nan 0.000 0.483 130 R N 4.547 124.848 120.500 -0.332 0.000 2.272 130 R HA 0.510 4.850 4.340 -0.000 0.000 0.334 130 R C -1.080 175.008 176.300 -0.354 0.000 1.117 130 R CA -0.277 55.468 56.100 -0.592 0.000 0.966 130 R CB -0.065 29.860 30.300 -0.626 0.000 1.049 130 R HN 0.714 nan 8.270 nan 0.000 0.477 131 A N 6.585 129.151 122.820 -0.423 0.000 2.269 131 A HA 0.359 4.679 4.320 -0.000 0.000 0.302 131 A C -0.077 177.163 177.584 -0.573 0.000 1.266 131 A CA -0.588 51.043 52.037 -0.678 0.000 0.894 131 A CB 0.321 18.733 19.000 -0.979 0.000 1.147 131 A HN 0.800 nan 8.150 nan 0.000 0.537 132 I N 3.580 123.851 120.570 -0.499 0.000 2.347 132 I HA 0.225 4.395 4.170 -0.000 0.000 0.283 132 I C -1.155 174.687 176.117 -0.459 0.000 1.058 132 I CA -0.171 60.912 61.300 -0.362 0.000 1.202 132 I CB 0.371 38.271 38.000 -0.166 0.000 1.386 132 I HN 0.513 nan 8.210 nan 0.000 0.475 133 F N 6.944 126.564 119.950 -0.549 0.000 2.390 133 F HA 0.434 4.961 4.527 -0.000 0.000 0.361 133 F C 0.378 175.919 175.800 -0.431 0.000 1.124 133 F CA -0.449 57.196 58.000 -0.590 0.000 1.149 133 F CB 0.456 38.740 39.000 -1.193 0.000 1.160 133 F HN 0.233 nan 8.300 nan 0.000 0.501 134 I N 4.422 124.997 120.570 0.008 0.000 2.359 134 I HA 0.326 4.496 4.170 -0.000 0.000 0.284 134 I C 0.179 176.362 176.117 0.109 0.000 1.018 134 I CA -0.852 60.478 61.300 0.050 0.000 1.173 134 I CB 1.010 39.049 38.000 0.065 0.000 1.326 134 I HN 0.582 nan 8.210 nan 0.000 0.462 135 R N 3.115 123.687 120.500 0.120 0.000 3.405 135 R HA -0.203 4.137 4.340 -0.000 0.000 0.258 135 R C 0.227 176.650 176.300 0.204 0.000 1.030 135 R CA 0.399 56.596 56.100 0.163 0.000 0.691 135 R CB -1.311 29.057 30.300 0.114 0.000 1.093 135 R HN 0.728 nan 8.270 nan 0.000 0.448 136 A N 1.409 124.395 122.820 0.277 0.000 2.366 136 A HA 0.508 4.828 4.320 -0.000 0.000 0.249 136 A C -1.618 176.190 177.584 0.374 0.000 1.084 136 A CA -0.816 51.420 52.037 0.331 0.000 0.794 136 A CB 0.243 19.505 19.000 0.436 0.000 1.034 136 A HN 0.148 nan 8.150 nan 0.000 0.491 137 P HA 0.454 nan 4.420 nan 0.000 0.285 137 P C -1.103 176.296 177.300 0.164 0.000 1.280 137 P CA -0.708 62.481 63.100 0.149 0.000 0.862 137 P CB 1.423 33.177 31.700 0.089 0.000 1.153 138 R N 1.464 121.988 120.500 0.040 0.000 2.637 138 R HA 0.555 4.895 4.340 -0.000 0.000 0.291 138 R C -0.557 175.770 176.300 0.044 0.000 0.963 138 R CA -0.875 55.243 56.100 0.030 0.000 0.901 138 R CB 0.850 31.078 30.300 -0.119 0.000 1.160 138 R HN 0.434 nan 8.270 nan 0.000 0.457 139 I N 6.253 126.869 120.570 0.077 0.000 2.281 139 I HA 0.056 4.226 4.170 -0.000 0.000 0.293 139 I C 1.428 177.571 176.117 0.044 0.000 1.085 139 I CA -0.348 60.988 61.300 0.059 0.000 1.257 139 I CB 1.594 39.639 38.000 0.075 0.000 1.430 139 I HN 0.590 nan 8.210 nan 0.000 0.489 140 V N 1.912 121.839 119.914 0.022 0.000 3.461 140 V HA 0.230 4.350 4.120 -0.000 0.000 0.267 140 V C 0.580 176.683 176.094 0.015 0.000 1.186 140 V CA 0.755 63.062 62.300 0.012 0.000 1.154 140 V CB -0.414 31.407 31.823 -0.004 0.000 0.802 140 V HN 0.790 nan 8.190 nan 0.000 0.474 141 E N 1.479 121.691 120.200 0.021 0.000 2.506 141 E HA 0.256 4.606 4.350 -0.000 0.000 0.308 141 E C -1.091 175.523 176.600 0.023 0.000 0.931 141 E CA 0.184 56.596 56.400 0.019 0.000 0.800 141 E CB 2.034 31.741 29.700 0.011 0.000 1.292 141 E HN 0.525 nan 8.360 nan 0.000 0.401 142 T N 0.942 115.512 114.554 0.027 0.000 2.867 142 T HA 0.767 5.117 4.350 -0.000 0.000 0.282 142 T C 0.766 175.480 174.700 0.022 0.000 1.000 142 T CA -0.202 61.915 62.100 0.028 0.000 1.042 142 T CB 1.786 70.675 68.868 0.034 0.000 0.973 142 T HN 0.390 nan 8.240 nan 0.000 0.465 143 G N 1.079 109.892 108.800 0.021 0.000 2.516 143 G HA2 0.272 4.232 3.960 -0.000 0.000 0.276 143 G HA3 0.272 4.232 3.960 -0.000 0.000 0.276 143 G C 0.697 175.608 174.900 0.019 0.000 1.390 143 G CA -0.832 44.278 45.100 0.018 0.000 1.050 143 G HN 0.798 nan 8.290 nan 0.000 0.519 144 K N -0.357 120.052 120.400 0.016 0.000 2.026 144 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 144 K C 1.750 178.361 176.600 0.018 0.000 1.048 144 K CA 1.360 57.657 56.287 0.016 0.000 0.929 144 K CB -0.024 32.484 32.500 0.013 0.000 0.713 144 K HN 0.287 nan 8.250 nan 0.000 0.439 145 N N 0.564 119.275 118.700 0.018 0.000 2.280 145 N HA 0.018 4.758 4.740 -0.000 0.000 0.192 145 N C -0.445 175.080 175.510 0.025 0.000 1.109 145 N CA 0.169 53.231 53.050 0.020 0.000 0.855 145 N CB 0.645 39.143 38.487 0.018 0.000 0.974 145 N HN -0.102 nan 8.380 nan 0.000 0.482 146 V N 2.239 122.168 119.914 0.026 0.000 2.421 146 V HA -0.002 4.118 4.120 -0.000 0.000 0.271 146 V C 0.694 176.808 176.094 0.033 0.000 1.031 146 V CA -0.193 62.125 62.300 0.030 0.000 1.032 146 V CB 0.319 32.159 31.823 0.029 0.000 1.009 146 V HN 0.178 nan 8.190 nan 0.000 0.477 147 E N 5.664 125.886 120.200 0.037 0.000 2.249 147 E HA 0.376 4.726 4.350 -0.000 0.000 0.280 147 E C -0.717 175.906 176.600 0.039 0.000 1.016 147 E CA -0.690 55.733 56.400 0.040 0.000 0.830 147 E CB 1.036 30.764 29.700 0.046 0.000 1.081 147 E HN 0.639 nan 8.360 nan 0.000 0.395 148 I N 6.656 127.249 120.570 0.039 0.000 2.291 148 I HA 0.052 4.222 4.170 -0.000 0.000 0.290 148 I C 0.758 176.896 176.117 0.034 0.000 1.050 148 I CA -0.221 61.104 61.300 0.042 0.000 1.245 148 I CB 0.808 38.838 38.000 0.050 0.000 1.405 148 I HN 0.685 nan 8.210 nan 0.000 0.478 149 L N 6.359 127.592 121.223 0.017 0.000 2.509 149 L HA 0.372 4.712 4.340 -0.000 0.000 0.222 149 L C 0.697 177.570 176.870 0.005 0.000 1.123 149 L CA 0.162 54.993 54.840 -0.015 0.000 0.856 149 L CB -0.020 41.976 42.059 -0.105 0.000 0.985 149 L HN 0.733 nan 8.230 nan 0.000 0.456 150 A N -0.570 122.281 122.820 0.052 0.000 2.586 150 A HA 0.562 4.882 4.320 -0.000 0.000 0.296 150 A C -0.529 177.139 177.584 0.140 0.000 1.040 150 A CA -0.244 51.846 52.037 0.089 0.000 0.701 150 A CB 0.914 19.971 19.000 0.095 0.000 1.277 150 A HN -0.009 nan 8.150 nan 0.000 0.413 151 T N -1.368 113.271 114.554 0.141 0.000 2.883 151 T HA 0.730 5.080 4.350 -0.000 0.000 0.301 151 T C -1.257 173.563 174.700 0.200 0.000 1.158 151 T CA -0.579 61.621 62.100 0.167 0.000 1.007 151 T CB 1.658 70.586 68.868 0.099 0.000 1.186 151 T HN 1.817 nan 8.240 nan 0.000 0.499 152 Y N 1.098 121.440 120.300 0.069 0.000 2.354 152 Y HA 0.470 5.020 4.550 -0.000 0.000 0.330 152 Y C -0.093 175.792 175.900 -0.025 0.000 1.011 152 Y CA -0.719 57.390 58.100 0.015 0.000 1.099 152 Y CB 1.495 39.974 38.460 0.031 0.000 1.179 152 Y HN 1.098 nan 8.280 nan 0.000 0.442 153 D N 5.533 125.481 120.400 -0.755 0.000 2.735 153 D HA -0.317 4.323 4.640 -0.000 0.000 0.235 153 D C -0.493 175.629 176.300 -0.296 0.000 1.175 153 D CA 2.112 55.683 54.000 -0.715 0.000 0.683 153 D CB -0.998 39.294 40.800 -0.847 0.000 1.008 153 D HN 0.751 nan 8.370 nan 0.000 0.416 154 Y N -2.718 117.512 120.300 -0.117 0.000 4.929 154 Y HA -0.303 4.247 4.550 -0.000 0.000 0.253 154 Y C 0.399 176.293 175.900 -0.010 0.000 0.946 154 Y CA 1.054 59.123 58.100 -0.052 0.000 1.905 154 Y CB -1.502 36.922 38.460 -0.061 0.000 1.400 154 Y HN 0.367 nan 8.280 nan 0.000 0.531 155 D N 1.093 121.564 120.400 0.119 0.000 2.362 155 D HA 0.384 5.023 4.640 -0.000 0.000 0.247 155 D C -2.638 173.762 176.300 0.167 0.000 1.050 155 D CA -1.618 52.468 54.000 0.144 0.000 0.839 155 D CB 1.906 42.805 40.800 0.166 0.000 1.283 155 D HN -0.187 nan 8.370 nan 0.000 0.477 156 P HA 0.009 nan 4.420 nan 0.000 0.276 156 P C 0.934 178.363 177.300 0.215 0.000 1.253 156 P CA -0.204 62.987 63.100 0.153 0.000 0.766 156 P CB 0.871 32.636 31.700 0.108 0.000 0.845 157 V N 1.806 121.887 119.914 0.279 0.000 3.605 157 V HA 0.375 4.495 4.120 -0.000 0.000 0.284 157 V C 0.078 176.357 176.094 0.309 0.000 1.386 157 V CA 0.222 62.768 62.300 0.411 0.000 1.053 157 V CB 0.055 32.279 31.823 0.669 0.000 0.857 157 V HN 0.267 nan 8.190 nan 0.000 0.436 158 L N 2.584 123.921 121.223 0.190 0.000 2.555 158 L HA 0.770 5.110 4.340 -0.000 0.000 0.264 158 L C -0.706 176.181 176.870 0.029 0.000 0.972 158 L CA -0.648 54.230 54.840 0.063 0.000 0.876 158 L CB 1.729 43.831 42.059 0.072 0.000 1.216 158 L HN 0.198 nan 8.230 nan 0.000 0.415 159 V N 1.885 121.805 119.914 0.011 0.000 3.019 159 V HA 0.782 4.902 4.120 -0.000 0.000 0.317 159 V C -0.794 175.311 176.094 0.019 0.000 1.094 159 V CA -0.803 61.510 62.300 0.021 0.000 1.000 159 V CB 2.044 33.887 31.823 0.033 0.000 1.060 159 V HN 0.864 nan 8.190 nan 0.000 0.443 160 K N 1.377 121.799 120.400 0.036 0.000 2.615 160 K HA 0.469 4.789 4.320 -0.000 0.000 0.249 160 K C -1.323 175.309 176.600 0.054 0.000 0.977 160 K CA -0.314 56.008 56.287 0.058 0.000 0.833 160 K CB 1.844 34.397 32.500 0.088 0.000 1.208 160 K HN 1.019 nan 8.250 nan 0.000 0.443 161 E N 3.885 124.115 120.200 0.051 0.000 2.325 161 E HA 0.348 4.697 4.350 -0.000 0.000 0.248 161 E C 0.010 176.634 176.600 0.040 0.000 0.912 161 E CA 0.064 56.488 56.400 0.041 0.000 0.782 161 E CB 1.041 30.760 29.700 0.033 0.000 1.264 161 E HN 0.944 nan 8.360 nan 0.000 0.417 162 G N 4.627 113.449 108.800 0.035 0.000 2.509 162 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.259 162 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.259 162 G C 0.412 175.332 174.900 0.034 0.000 1.169 162 G CA 0.039 45.156 45.100 0.028 0.000 0.953 162 G HN 0.591 nan 8.290 nan 0.000 0.563 163 N N 1.274 119.995 118.700 0.034 0.000 2.322 163 N HA 0.256 4.996 4.740 -0.000 0.000 0.216 163 N C 0.280 175.850 175.510 0.101 0.000 1.144 163 N CA 0.354 53.429 53.050 0.042 0.000 0.830 163 N CB -0.072 38.425 38.487 0.017 0.000 1.034 163 N HN 0.470 nan 8.380 nan 0.000 0.484 164 I N 1.141 121.770 120.570 0.099 0.000 2.412 164 I HA 0.263 4.433 4.170 -0.000 0.000 0.296 164 I C -0.645 175.548 176.117 0.127 0.000 0.987 164 I CA -0.925 60.448 61.300 0.121 0.000 1.180 164 I CB 1.987 40.031 38.000 0.073 0.000 1.340 164 I HN -0.219 nan 8.210 nan 0.000 0.455 165 L N 6.895 128.214 121.223 0.160 0.000 2.372 165 L HA 0.802 5.142 4.340 -0.000 0.000 0.274 165 L C -0.723 176.233 176.870 0.142 0.000 0.988 165 L CA -0.142 54.773 54.840 0.125 0.000 0.833 165 L CB 1.316 43.431 42.059 0.093 0.000 1.236 165 L HN 0.673 nan 8.230 nan 0.000 0.410 166 A N 4.339 127.192 122.820 0.055 0.000 2.371 166 A HA 0.843 5.163 4.320 -0.000 0.000 0.311 166 A C -0.694 176.839 177.584 -0.085 0.000 1.068 166 A CA -0.244 51.787 52.037 -0.010 0.000 0.744 166 A CB 1.085 20.069 19.000 -0.027 0.000 1.239 166 A HN 1.072 nan 8.150 nan 0.000 0.435 167 C N 0.322 119.488 119.300 -0.223 0.000 2.802 167 C HA 0.837 5.297 4.460 -0.000 0.000 0.307 167 C C 1.186 175.919 174.990 -0.430 0.000 1.222 167 C CA 0.235 59.005 59.018 -0.412 0.000 1.580 167 C CB 1.054 28.238 27.740 -0.927 0.000 2.119 167 C HN 1.158 nan 8.230 nan 0.000 0.479 168 T N -1.301 113.101 114.554 -0.252 0.000 3.107 168 T HA 0.294 4.644 4.350 -0.000 0.000 0.249 168 T C 0.190 174.755 174.700 -0.225 0.000 1.096 168 T CA 0.106 62.157 62.100 -0.080 0.000 1.012 168 T CB -0.578 68.450 68.868 0.266 0.000 0.977 168 T HN 0.938 nan 8.240 nan 0.000 0.527 169 F N -0.386 119.266 119.950 -0.498 0.000 2.629 169 F HA 0.698 5.225 4.527 -0.000 0.000 0.386 169 F C 0.034 175.383 175.800 -0.751 0.000 1.135 169 F CA -1.734 55.747 58.000 -0.864 0.000 1.116 169 F CB 0.683 38.876 39.000 -1.346 0.000 1.426 169 F HN -0.135 nan 8.300 nan 0.000 0.501 170 H N 1.378 120.405 119.070 -0.072 0.000 2.632 170 H HA 0.242 4.798 4.556 -0.000 0.000 0.258 170 H C -2.047 173.337 175.328 0.094 0.000 1.278 170 H CA -1.845 54.166 56.048 -0.063 0.000 1.352 170 H CB 0.892 30.591 29.762 -0.105 0.000 1.418 170 H HN 0.396 nan 8.280 nan 0.000 0.513 171 P HA -0.158 nan 4.420 nan 0.000 0.221 171 P C 1.317 178.798 177.300 0.303 0.000 1.150 171 P CA 0.942 64.343 63.100 0.503 0.000 0.800 171 P CB 0.488 32.536 31.700 0.580 0.000 0.787 172 E N 0.794 121.075 120.200 0.135 0.000 2.338 172 E HA -0.115 4.235 4.350 -0.000 0.000 0.197 172 E C 1.807 178.338 176.600 -0.115 0.000 1.007 172 E CA 0.710 57.041 56.400 -0.115 0.000 0.849 172 E CB -1.048 28.286 29.700 -0.609 0.000 0.774 172 E HN 0.336 nan 8.360 nan 0.000 0.506 173 L N 1.670 122.864 121.223 -0.048 0.000 2.558 173 L HA 0.075 4.415 4.340 -0.000 0.000 0.225 173 L C 1.369 178.200 176.870 -0.066 0.000 1.128 173 L CA 0.757 55.551 54.840 -0.076 0.000 0.868 173 L CB -0.264 41.751 42.059 -0.074 0.000 1.006 173 L HN 0.161 nan 8.230 nan 0.000 0.454 174 T N -5.577 108.952 114.554 -0.042 0.000 2.922 174 T HA 0.240 4.589 4.350 -0.000 0.000 0.281 174 T C 0.362 175.021 174.700 -0.069 0.000 1.005 174 T CA -0.725 61.327 62.100 -0.080 0.000 0.982 174 T CB 1.787 70.567 68.868 -0.148 0.000 1.158 174 T HN -0.138 nan 8.240 nan 0.000 0.566 175 D N 0.122 120.472 120.400 -0.084 0.000 2.388 175 D HA 0.140 4.780 4.640 -0.000 0.000 0.221 175 D C -0.464 175.808 176.300 -0.046 0.000 1.133 175 D CA 0.002 53.968 54.000 -0.057 0.000 0.831 175 D CB 0.180 40.951 40.800 -0.048 0.000 0.962 175 D HN 0.482 nan 8.370 nan 0.000 0.502 176 D N 1.133 121.485 120.400 -0.079 0.000 2.365 176 D HA 0.107 4.747 4.640 -0.000 0.000 0.237 176 D C 1.263 177.678 176.300 0.191 0.000 1.190 176 D CA -0.263 53.708 54.000 -0.048 0.000 0.867 176 D CB 0.985 41.498 40.800 -0.480 0.000 1.050 176 D HN 0.082 nan 8.370 nan 0.000 0.491 177 L N 3.454 124.780 121.223 0.172 0.000 2.599 177 L HA 0.107 4.447 4.340 -0.000 0.000 0.230 177 L C 2.385 179.453 176.870 0.330 0.000 1.141 177 L CA -0.085 54.887 54.840 0.221 0.000 0.877 177 L CB 0.037 42.170 42.059 0.123 0.000 1.009 177 L HN 0.226 nan 8.230 nan 0.000 0.447 178 R N 0.610 121.328 120.500 0.363 0.000 2.113 178 R HA -0.188 4.152 4.340 -0.000 0.000 0.244 178 R C 2.164 178.641 176.300 0.295 0.000 1.142 178 R CA 1.518 57.821 56.100 0.339 0.000 0.953 178 R CB -0.416 30.115 30.300 0.385 0.000 0.860 178 R HN 0.349 nan 8.270 nan 0.000 0.438 179 L N -0.795 120.604 121.223 0.295 0.000 2.275 179 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 179 L C 1.940 178.810 176.870 -0.000 0.000 1.119 179 L CA 1.080 55.931 54.840 0.019 0.000 0.790 179 L CB -0.313 41.656 42.059 -0.151 0.000 0.919 179 L HN 0.271 nan 8.230 nan 0.000 0.443 180 H N -0.799 118.374 119.070 0.172 0.000 2.436 180 H HA 0.010 4.566 4.556 -0.000 0.000 0.294 180 H C 2.339 177.780 175.328 0.188 0.000 1.048 180 H CA 0.903 57.075 56.048 0.206 0.000 1.353 180 H CB 0.179 30.115 29.762 0.290 0.000 1.414 180 H HN 0.110 nan 8.280 nan 0.000 0.536 181 R N -0.367 120.300 120.500 0.279 0.000 2.070 181 R HA -0.187 4.153 4.340 -0.000 0.000 0.233 181 R C 1.903 178.280 176.300 0.129 0.000 1.137 181 R CA 1.614 57.823 56.100 0.181 0.000 0.945 181 R CB -0.739 29.655 30.300 0.156 0.000 0.845 181 R HN 0.381 nan 8.270 nan 0.000 0.430 182 Y N 0.683 120.988 120.300 0.009 0.000 2.283 182 Y HA -0.331 4.219 4.550 -0.000 0.000 0.285 182 Y C 2.028 177.878 175.900 -0.085 0.000 1.176 182 Y CA 1.679 59.751 58.100 -0.048 0.000 1.229 182 Y CB -0.198 38.218 38.460 -0.073 0.000 0.975 182 Y HN 0.065 nan 8.280 nan 0.000 0.537 183 F N -0.196 119.703 119.950 -0.084 0.000 2.149 183 F HA -0.122 4.405 4.527 -0.000 0.000 0.294 183 F C 1.796 177.524 175.800 -0.119 0.000 1.095 183 F CA 1.411 59.291 58.000 -0.199 0.000 1.276 183 F CB -0.648 38.097 39.000 -0.425 0.000 1.023 183 F HN -0.040 nan 8.300 nan 0.000 0.480 184 L N 0.110 121.226 121.223 -0.180 0.000 2.131 184 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 184 L C 2.223 178.938 176.870 -0.257 0.000 1.092 184 L CA 1.472 56.171 54.840 -0.235 0.000 0.759 184 L CB -0.762 41.285 42.059 -0.020 0.000 0.903 184 L HN 0.133 nan 8.230 nan 0.000 0.435 185 E N 0.334 120.395 120.200 -0.232 0.000 2.333 185 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 185 E C 1.929 178.350 176.600 -0.298 0.000 1.007 185 E CA 1.018 57.272 56.400 -0.244 0.000 0.845 185 E CB -0.064 29.463 29.700 -0.287 0.000 0.766 185 E HN 0.412 nan 8.360 nan 0.000 0.507 186 M N -0.496 118.877 119.600 -0.379 0.000 2.563 186 M HA 0.102 4.582 4.480 -0.000 0.000 0.231 186 M C -0.290 175.814 176.300 -0.326 0.000 1.136 186 M CA -0.087 55.004 55.300 -0.348 0.000 1.026 186 M CB 0.658 33.045 32.600 -0.355 0.000 1.597 186 M HN -0.166 nan 8.290 nan 0.000 0.495 187 V N 0.000 119.721 119.914 -0.321 0.000 2.409 187 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 187 V CA 0.000 62.154 62.300 -0.243 0.000 1.235 187 V CB 0.000 31.658 31.823 -0.275 0.000 1.184 187 V HN 0.000 nan 8.190 nan 0.000 0.556