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 2cfc_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSRVAIVTGA SSGNGLAIAT RFLARGDRVA ALDLSAETLE ETARTHWHAY DATA SEQUENCE ADKVLRVRAD VADEGDVNAA IAATMEQFGA IDVLVNNAGI TGNSEAGVLH DATA SEQUENCE TTPVEQFDKV MAVNVRGIFL GCRAVLPHML LQGAGVIVNI ASVASLVAFP DATA SEQUENCE GRSAYTTSKG AVLQLTKSVA VDYAGSGIRC NAVCPGMIET PMTQWRLDQP DATA SEQUENCE ELRDQVLARI PQKEIGTAAQ VADAVMFLAG EDATYVNGAA LVMDGAYTAI 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 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 S N 0.142 115.821 115.700 -0.035 0.000 2.288 2 S HA 0.397 4.867 4.470 0.000 0.000 0.214 2 S C -1.552 172.998 174.600 -0.083 0.000 0.720 2 S CA -0.701 57.463 58.200 -0.060 0.000 0.934 2 S CB 0.719 63.878 63.200 -0.069 0.000 1.349 2 S HN 0.774 nan 8.310 nan 0.000 0.382 3 R N 1.464 121.918 120.500 -0.077 0.000 2.577 3 R HA 0.635 4.975 4.340 0.000 0.000 0.269 3 R C -0.476 175.712 176.300 -0.187 0.000 1.084 3 R CA -0.685 55.358 56.100 -0.095 0.000 1.163 3 R CB 0.785 31.058 30.300 -0.045 0.000 1.100 3 R HN 0.327 nan 8.270 nan 0.000 0.547 4 V N 1.428 121.219 119.914 -0.205 0.000 2.357 4 V HA 0.497 4.617 4.120 0.000 0.000 0.284 4 V C -0.324 175.586 176.094 -0.307 0.000 1.018 4 V CA -0.654 61.469 62.300 -0.294 0.000 0.841 4 V CB 1.275 32.984 31.823 -0.190 0.000 0.991 4 V HN 0.873 nan 8.190 nan 0.000 0.437 5 A N 6.258 128.815 122.820 -0.438 0.000 2.342 5 A HA 0.869 5.189 4.320 0.000 0.000 0.323 5 A C -0.693 176.637 177.584 -0.425 0.000 1.125 5 A CA -0.578 51.117 52.037 -0.569 0.000 0.785 5 A CB 0.887 19.142 19.000 -1.243 0.000 1.221 5 A HN 0.770 nan 8.150 nan 0.000 0.463 6 I N 2.604 122.984 120.570 -0.318 0.000 2.336 6 I HA 0.381 4.551 4.170 0.000 0.000 0.292 6 I C -0.831 175.160 176.117 -0.210 0.000 0.991 6 I CA -0.608 60.569 61.300 -0.205 0.000 1.227 6 I CB 1.705 39.627 38.000 -0.131 0.000 1.366 6 I HN 0.293 nan 8.210 nan 0.000 0.466 7 V N 4.950 124.765 119.914 -0.164 0.000 2.444 7 V HA 0.313 4.433 4.120 0.000 0.000 0.294 7 V C 0.289 176.365 176.094 -0.030 0.000 1.022 7 V CA -0.635 61.608 62.300 -0.095 0.000 0.850 7 V CB 1.888 33.665 31.823 -0.077 0.000 0.992 7 V HN 0.842 nan 8.190 nan 0.000 0.426 8 T N 0.748 115.297 114.554 -0.008 0.000 2.922 8 T HA 0.582 4.932 4.350 0.000 0.000 0.285 8 T C 0.982 175.707 174.700 0.041 0.000 1.005 8 T CA 0.316 62.424 62.100 0.014 0.000 1.061 8 T CB 1.457 70.329 68.868 0.006 0.000 1.007 8 T HN 1.982 nan 8.240 nan 0.000 0.502 9 G N 0.761 109.592 108.800 0.051 0.000 2.273 9 G HA2 -0.061 3.899 3.960 0.000 0.000 0.280 9 G HA3 -0.061 3.899 3.960 0.000 0.000 0.280 9 G C 0.795 175.748 174.900 0.088 0.000 1.047 9 G CA 0.060 45.197 45.100 0.062 0.000 0.869 9 G HN 1.519 nan 8.290 nan 0.000 0.502 10 A N -0.162 122.730 122.820 0.121 0.000 2.206 10 A HA 0.393 4.713 4.320 0.000 0.000 0.211 10 A C 2.441 180.191 177.584 0.276 0.000 1.158 10 A CA 1.885 54.046 52.037 0.206 0.000 0.761 10 A CB -0.301 18.829 19.000 0.216 0.000 0.801 10 A HN 1.676 nan 8.150 nan 0.000 0.473 11 S N -0.487 115.308 115.700 0.159 0.000 2.489 11 S HA 0.142 4.612 4.470 0.000 0.000 0.228 11 S C 0.812 175.391 174.600 -0.035 0.000 0.995 11 S CA 0.648 58.882 58.200 0.057 0.000 0.934 11 S CB -0.449 62.771 63.200 0.034 0.000 0.771 11 S HN 1.116 nan 8.310 nan 0.000 0.522 12 S N -1.408 114.293 115.700 0.002 0.000 2.615 12 S HA 0.705 5.176 4.470 0.000 0.000 0.269 12 S C 0.490 175.093 174.600 0.004 0.000 1.161 12 S CA -0.253 57.929 58.200 -0.030 0.000 0.817 12 S CB 0.833 64.022 63.200 -0.017 0.000 1.131 12 S HN 1.560 nan 8.310 nan 0.000 0.467 13 G N 2.305 111.101 108.800 -0.006 0.000 2.574 13 G HA2 -0.376 3.584 3.960 0.000 0.000 0.286 13 G HA3 -0.376 3.584 3.960 0.000 0.000 0.286 13 G C 0.560 175.479 174.900 0.031 0.000 1.212 13 G CA 0.769 45.880 45.100 0.018 0.000 0.979 13 G HN 1.014 nan 8.290 nan 0.000 0.557 14 N N 0.972 119.701 118.700 0.047 0.000 2.120 14 N HA -0.008 4.732 4.740 0.000 0.000 0.188 14 N C 2.476 178.030 175.510 0.074 0.000 1.024 14 N CA 1.404 54.488 53.050 0.057 0.000 0.852 14 N CB -0.385 38.140 38.487 0.064 0.000 1.003 14 N HN 0.762 nan 8.380 nan 0.000 0.424 15 G N 1.463 110.311 108.800 0.080 0.000 2.442 15 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 15 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 15 G C 1.461 176.447 174.900 0.143 0.000 1.141 15 G CA 0.506 45.668 45.100 0.103 0.000 0.763 15 G HN 0.170 nan 8.290 nan 0.000 0.554 16 L N 1.244 122.540 121.223 0.122 0.000 2.093 16 L HA 0.262 4.602 4.340 0.000 0.000 0.208 16 L C 2.945 179.911 176.870 0.160 0.000 1.085 16 L CA 2.041 56.978 54.840 0.162 0.000 0.755 16 L CB -0.747 41.286 42.059 -0.045 0.000 0.904 16 L HN 0.210 nan 8.230 nan 0.000 0.435 17 A N -0.296 122.578 122.820 0.090 0.000 1.898 17 A HA -0.121 4.199 4.320 0.000 0.000 0.216 17 A C 2.256 179.894 177.584 0.090 0.000 1.181 17 A CA 1.886 53.972 52.037 0.082 0.000 0.620 17 A CB -0.779 18.251 19.000 0.051 0.000 0.819 17 A HN 0.496 nan 8.150 nan 0.000 0.442 18 I N -0.198 120.434 120.570 0.104 0.000 2.179 18 I HA -0.273 3.897 4.170 0.000 0.000 0.242 18 I C 2.998 179.243 176.117 0.213 0.000 1.088 18 I CA 1.075 62.451 61.300 0.127 0.000 1.357 18 I CB -0.349 37.758 38.000 0.178 0.000 1.051 18 I HN 0.347 nan 8.210 nan 0.000 0.409 19 A N 0.324 123.256 122.820 0.186 0.000 1.883 19 A HA -0.234 4.086 4.320 0.000 0.000 0.217 19 A C 2.394 179.963 177.584 -0.025 0.000 1.186 19 A CA 2.630 54.708 52.037 0.068 0.000 0.624 19 A CB -1.239 17.765 19.000 0.005 0.000 0.822 19 A HN 0.396 nan 8.150 nan 0.000 0.444 20 T N -0.847 113.784 114.554 0.128 0.000 2.788 20 T HA -0.152 4.198 4.350 0.000 0.000 0.268 20 T C 2.078 176.766 174.700 -0.021 0.000 1.044 20 T CA 1.762 63.935 62.100 0.121 0.000 1.139 20 T CB -0.217 68.846 68.868 0.326 0.000 0.867 20 T HN 0.515 nan 8.240 nan 0.000 0.454 21 R N 0.364 120.855 120.500 -0.015 0.000 2.081 21 R HA 0.025 4.365 4.340 0.000 0.000 0.235 21 R C 1.946 178.133 176.300 -0.189 0.000 1.131 21 R CA 1.450 57.483 56.100 -0.111 0.000 0.960 21 R CB -0.752 29.441 30.300 -0.179 0.000 0.856 21 R HN 0.409 nan 8.270 nan 0.000 0.436 22 F N -0.581 119.274 119.950 -0.158 0.000 2.146 22 F HA -0.164 4.363 4.527 0.000 0.000 0.298 22 F C 1.826 177.457 175.800 -0.282 0.000 1.096 22 F CA 0.589 58.472 58.000 -0.195 0.000 1.275 22 F CB -0.206 38.666 39.000 -0.212 0.000 1.008 22 F HN 0.042 nan 8.300 nan 0.000 0.480 23 L N 0.032 121.104 121.223 -0.251 0.000 2.027 23 L HA -0.130 4.210 4.340 0.000 0.000 0.206 23 L C 2.630 179.183 176.870 -0.528 0.000 1.074 23 L CA 1.881 56.343 54.840 -0.630 0.000 0.745 23 L CB -1.785 39.534 42.059 -1.233 0.000 0.898 23 L HN 0.095 nan 8.230 nan 0.000 0.433 24 A N -0.037 122.594 122.820 -0.316 0.000 2.024 24 A HA -0.225 4.095 4.320 0.000 0.000 0.220 24 A C 2.257 179.856 177.584 0.024 0.000 1.164 24 A CA 1.718 53.769 52.037 0.023 0.000 0.643 24 A CB -0.630 18.417 19.000 0.078 0.000 0.806 24 A HN 0.560 nan 8.150 nan 0.000 0.451 25 R N -1.365 119.107 120.500 -0.046 0.000 2.334 25 R HA 0.350 4.690 4.340 0.000 0.000 0.220 25 R C 1.016 177.305 176.300 -0.017 0.000 0.917 25 R CA 0.915 56.997 56.100 -0.029 0.000 1.073 25 R CB -0.472 29.789 30.300 -0.065 0.000 1.056 25 R HN 0.708 nan 8.270 nan 0.000 0.506 26 G N 0.343 109.130 108.800 -0.021 0.000 2.141 26 G HA2 -0.207 3.753 3.960 0.000 0.000 0.231 26 G HA3 -0.207 3.753 3.960 0.000 0.000 0.231 26 G C -0.719 174.143 174.900 -0.062 0.000 0.984 26 G CA 0.124 45.214 45.100 -0.017 0.000 0.660 26 G HN 0.463 nan 8.290 nan 0.000 0.525 27 D N -0.102 120.248 120.400 -0.084 0.000 2.340 27 D HA 0.544 5.184 4.640 0.000 0.000 0.251 27 D C 0.818 176.965 176.300 -0.256 0.000 1.080 27 D CA -0.261 53.666 54.000 -0.122 0.000 0.971 27 D CB 0.746 41.544 40.800 -0.003 0.000 1.137 27 D HN 0.270 nan 8.370 nan 0.000 0.475 28 R N 0.120 120.378 120.500 -0.403 0.000 2.368 28 R HA 0.561 4.901 4.340 0.000 0.000 0.302 28 R C -0.757 175.132 176.300 -0.684 0.000 1.002 28 R CA -0.681 55.001 56.100 -0.697 0.000 0.929 28 R CB 1.413 30.985 30.300 -1.213 0.000 1.073 28 R HN 0.110 nan 8.270 nan 0.000 0.464 29 V N 1.744 121.328 119.914 -0.550 0.000 2.656 29 V HA 0.575 4.695 4.120 0.000 0.000 0.307 29 V C -0.492 175.544 176.094 -0.098 0.000 1.051 29 V CA -1.002 61.074 62.300 -0.372 0.000 0.893 29 V CB 1.968 33.539 31.823 -0.420 0.000 0.999 29 V HN 0.889 nan 8.190 nan 0.000 0.426 30 A N 3.386 126.183 122.820 -0.039 0.000 2.280 30 A HA 0.823 5.143 4.320 0.000 0.000 0.320 30 A C 0.228 177.773 177.584 -0.065 0.000 1.366 30 A CA -0.258 51.807 52.037 0.046 0.000 0.938 30 A CB 0.553 19.586 19.000 0.055 0.000 1.157 30 A HN 1.294 nan 8.150 nan 0.000 0.536 31 A N 4.060 126.841 122.820 -0.066 0.000 2.252 31 A HA 0.633 4.953 4.320 0.000 0.000 0.309 31 A C -0.248 177.367 177.584 0.050 0.000 1.285 31 A CA -0.306 51.709 52.037 -0.036 0.000 0.900 31 A CB -0.061 18.897 19.000 -0.070 0.000 1.157 31 A HN 0.807 nan 8.150 nan 0.000 0.536 32 L N 2.626 123.873 121.223 0.040 0.000 2.317 32 L HA 0.677 5.017 4.340 0.000 0.000 0.281 32 L C -0.401 176.506 176.870 0.062 0.000 1.024 32 L CA -0.669 54.197 54.840 0.043 0.000 0.810 32 L CB 1.554 43.620 42.059 0.013 0.000 1.240 32 L HN 0.666 nan 8.230 nan 0.000 0.427 33 D N 0.842 121.279 120.400 0.062 0.000 2.713 33 D HA 0.276 4.916 4.640 0.000 0.000 0.306 33 D C 0.419 176.744 176.300 0.043 0.000 1.299 33 D CA -0.569 53.466 54.000 0.058 0.000 0.823 33 D CB 2.040 42.886 40.800 0.077 0.000 1.353 33 D HN 0.317 nan 8.370 nan 0.000 0.447 34 L N 0.092 121.336 121.223 0.036 0.000 2.156 34 L HA 0.007 4.347 4.340 0.000 0.000 0.208 34 L C 1.257 178.142 176.870 0.025 0.000 1.095 34 L CA 0.985 55.841 54.840 0.026 0.000 0.770 34 L CB -0.052 42.019 42.059 0.021 0.000 0.914 34 L HN 0.104 nan 8.230 nan 0.000 0.439 35 S N -0.947 114.770 115.700 0.029 0.000 2.498 35 S HA 0.539 5.009 4.470 0.000 0.000 0.317 35 S C 0.739 175.360 174.600 0.034 0.000 1.090 35 S CA -0.294 57.921 58.200 0.026 0.000 1.089 35 S CB 1.893 65.105 63.200 0.019 0.000 0.997 35 S HN 0.185 nan 8.310 nan 0.000 0.470 36 A N 4.417 127.256 122.820 0.032 0.000 1.969 36 A HA 0.005 4.325 4.320 0.000 0.000 0.218 36 A C 1.687 179.294 177.584 0.038 0.000 1.169 36 A CA 1.638 53.698 52.037 0.040 0.000 0.635 36 A CB -0.634 18.385 19.000 0.031 0.000 0.810 36 A HN 0.833 nan 8.150 nan 0.000 0.445 37 E N -0.368 119.848 120.200 0.026 0.000 2.047 37 E HA -0.091 4.259 4.350 0.000 0.000 0.191 37 E C 2.007 178.616 176.600 0.016 0.000 0.987 37 E CA 1.796 58.207 56.400 0.019 0.000 0.799 37 E CB -0.851 28.856 29.700 0.011 0.000 0.752 37 E HN 0.503 nan 8.360 nan 0.000 0.449 38 T N 1.018 115.581 114.554 0.015 0.000 2.821 38 T HA -0.063 4.287 4.350 0.000 0.000 0.267 38 T C 1.865 176.568 174.700 0.004 0.000 1.046 38 T CA 0.786 62.889 62.100 0.005 0.000 1.139 38 T CB -0.264 68.608 68.868 0.007 0.000 0.871 38 T HN 0.024 nan 8.240 nan 0.000 0.454 39 L N 0.722 121.970 121.223 0.042 0.000 2.083 39 L HA -0.088 4.252 4.340 0.000 0.000 0.209 39 L C 2.856 179.776 176.870 0.083 0.000 1.083 39 L CA 1.106 55.999 54.840 0.090 0.000 0.752 39 L CB -0.354 41.794 42.059 0.147 0.000 0.899 39 L HN 0.125 nan 8.230 nan 0.000 0.433 40 E N -0.315 119.925 120.200 0.066 0.000 2.107 40 E HA -0.231 4.119 4.350 0.000 0.000 0.191 40 E C 1.992 178.604 176.600 0.020 0.000 0.982 40 E CA 0.950 57.390 56.400 0.066 0.000 0.809 40 E CB -0.055 29.677 29.700 0.054 0.000 0.756 40 E HN 0.379 nan 8.360 nan 0.000 0.459 41 E N 0.623 120.817 120.200 -0.009 0.000 2.110 41 E HA -0.115 4.235 4.350 0.000 0.000 0.193 41 E C 1.833 178.385 176.600 -0.079 0.000 0.988 41 E CA 1.686 58.063 56.400 -0.037 0.000 0.804 41 E CB -0.292 29.389 29.700 -0.032 0.000 0.745 41 E HN 0.067 nan 8.360 nan 0.000 0.458 42 T N -0.018 114.457 114.554 -0.131 0.000 2.770 42 T HA 0.019 4.369 4.350 0.000 0.000 0.263 42 T C 1.807 176.239 174.700 -0.448 0.000 1.039 42 T CA 1.347 63.257 62.100 -0.318 0.000 1.142 42 T CB -0.501 68.028 68.868 -0.565 0.000 0.868 42 T HN 0.357 nan 8.240 nan 0.000 0.435 43 A N 1.578 124.288 122.820 -0.184 0.000 1.940 43 A HA -0.135 4.185 4.320 0.000 0.000 0.219 43 A C 2.289 179.966 177.584 0.155 0.000 1.176 43 A CA 1.727 53.885 52.037 0.202 0.000 0.631 43 A CB -0.536 18.680 19.000 0.360 0.000 0.814 43 A HN 0.378 nan 8.150 nan 0.000 0.446 44 R N -0.759 119.766 120.500 0.041 0.000 2.066 44 R HA -0.111 4.229 4.340 0.000 0.000 0.232 44 R C 2.339 178.589 176.300 -0.083 0.000 1.131 44 R CA 2.062 58.160 56.100 -0.002 0.000 0.955 44 R CB -0.281 29.990 30.300 -0.049 0.000 0.851 44 R HN 0.699 nan 8.270 nan 0.000 0.432 45 T N -3.142 111.326 114.554 -0.144 0.000 3.044 45 T HA 0.055 4.405 4.350 0.000 0.000 0.255 45 T C 1.483 175.974 174.700 -0.348 0.000 1.073 45 T CA 0.473 62.415 62.100 -0.263 0.000 1.125 45 T CB 0.020 68.679 68.868 -0.348 0.000 0.908 45 T HN 0.303 nan 8.240 nan 0.000 0.480 46 H N -1.530 117.419 119.070 -0.200 0.000 2.788 46 H HA 0.217 4.773 4.556 0.000 0.000 0.262 46 H C 0.501 175.891 175.328 0.104 0.000 0.968 46 H CA 0.178 56.121 56.048 -0.174 0.000 1.218 46 H CB 0.525 30.012 29.762 -0.458 0.000 1.443 46 H HN 0.392 nan 8.280 nan 0.000 0.478 47 W N 1.076 122.567 121.300 0.319 0.000 2.846 47 W HA 0.184 4.844 4.660 0.000 0.000 0.391 47 W C 1.534 178.214 176.519 0.269 0.000 1.011 47 W CA -0.741 56.830 57.345 0.375 0.000 1.832 47 W CB -0.948 28.710 29.460 0.330 0.000 1.151 47 W HN 0.379 nan 8.180 nan 0.000 0.582 48 H N 0.993 120.198 119.070 0.225 0.000 2.431 48 H HA -0.184 4.372 4.556 0.000 0.000 0.297 48 H C 1.785 177.129 175.328 0.027 0.000 1.115 48 H CA 1.925 58.034 56.048 0.102 0.000 1.277 48 H CB 0.309 30.087 29.762 0.027 0.000 1.372 48 H HN 0.049 nan 8.280 nan 0.000 0.516 49 A N -0.429 122.311 122.820 -0.134 0.000 2.206 49 A HA -0.052 4.268 4.320 0.000 0.000 0.211 49 A C 0.999 178.232 177.584 -0.584 0.000 1.158 49 A CA 0.462 52.232 52.037 -0.444 0.000 0.761 49 A CB -0.341 18.331 19.000 -0.547 0.000 0.801 49 A HN 0.536 nan 8.150 nan 0.000 0.473 50 Y N -2.347 118.001 120.300 0.079 0.000 2.430 50 Y HA 0.422 4.972 4.550 0.000 0.000 0.254 50 Y C 2.103 178.037 175.900 0.057 0.000 1.088 50 Y CA -0.076 58.055 58.100 0.052 0.000 1.267 50 Y CB -0.162 38.320 38.460 0.037 0.000 1.204 50 Y HN 0.297 nan 8.280 nan 0.000 0.515 51 A N 1.858 124.796 122.820 0.196 0.000 4.368 51 A HA -0.493 3.828 4.320 0.000 0.000 0.362 51 A C 1.959 179.641 177.584 0.164 0.000 2.036 51 A CA 3.012 55.146 52.037 0.163 0.000 0.807 51 A CB -1.801 17.243 19.000 0.074 0.000 1.408 51 A HN 0.565 nan 8.150 nan 0.000 0.477 52 D N -0.249 120.228 120.400 0.128 0.000 2.144 52 D HA -0.140 4.500 4.640 0.000 0.000 0.199 52 D C 1.581 177.999 176.300 0.196 0.000 0.984 52 D CA 1.730 55.810 54.000 0.134 0.000 0.834 52 D CB -0.564 40.297 40.800 0.102 0.000 0.955 52 D HN 0.747 nan 8.370 nan 0.000 0.465 53 K N -0.068 120.431 120.400 0.166 0.000 2.442 53 K HA 0.033 4.353 4.320 0.000 0.000 0.198 53 K C 0.424 177.064 176.600 0.066 0.000 1.042 53 K CA 0.109 56.456 56.287 0.101 0.000 0.958 53 K CB 0.482 32.992 32.500 0.017 0.000 0.766 53 K HN 0.061 nan 8.250 nan 0.000 0.474 54 V N 1.887 121.875 119.914 0.123 0.000 2.409 54 V HA 0.271 4.391 4.120 0.000 0.000 0.291 54 V C -1.422 174.766 176.094 0.155 0.000 1.020 54 V CA -1.083 61.241 62.300 0.039 0.000 0.848 54 V CB 1.323 33.018 31.823 -0.213 0.000 0.990 54 V HN -0.004 nan 8.190 nan 0.000 0.430 55 L N 7.789 129.134 121.223 0.203 0.000 2.264 55 L HA 0.654 4.994 4.340 0.000 0.000 0.289 55 L C 0.044 176.946 176.870 0.053 0.000 1.044 55 L CA 0.022 54.904 54.840 0.069 0.000 0.807 55 L CB 1.113 43.122 42.059 -0.084 0.000 1.192 55 L HN 0.666 nan 8.230 nan 0.000 0.425 56 R N 3.736 124.280 120.500 0.074 0.000 2.221 56 R HA 0.632 4.972 4.340 0.000 0.000 0.327 56 R C -1.162 175.172 176.300 0.056 0.000 1.033 56 R CA -0.264 55.899 56.100 0.106 0.000 0.887 56 R CB 1.334 31.732 30.300 0.164 0.000 1.057 56 R HN 0.481 nan 8.270 nan 0.000 0.455 57 V N 3.742 123.685 119.914 0.049 0.000 2.443 57 V HA 0.407 4.527 4.120 0.000 0.000 0.293 57 V C 0.068 176.181 176.094 0.031 0.000 1.021 57 V CA -0.956 61.357 62.300 0.022 0.000 0.848 57 V CB 1.558 33.379 31.823 -0.003 0.000 0.998 57 V HN 0.644 nan 8.190 nan 0.000 0.424 58 R N 3.386 123.902 120.500 0.027 0.000 2.389 58 R HA 0.687 5.027 4.340 0.000 0.000 0.295 58 R C -0.382 175.927 176.300 0.016 0.000 1.075 58 R CA 0.294 56.410 56.100 0.027 0.000 1.005 58 R CB 0.942 31.256 30.300 0.023 0.000 0.987 58 R HN 0.934 nan 8.270 nan 0.000 0.452 59 A N 3.796 126.627 122.820 0.018 0.000 2.547 59 A HA 0.151 4.471 4.320 0.000 0.000 0.298 59 A C -1.801 175.791 177.584 0.013 0.000 1.062 59 A CA -0.869 51.174 52.037 0.011 0.000 0.748 59 A CB 1.514 20.516 19.000 0.004 0.000 1.288 59 A HN 0.722 nan 8.150 nan 0.000 0.396 60 D N 2.524 122.931 120.400 0.011 0.000 2.347 60 D HA 0.321 4.961 4.640 0.000 0.000 0.235 60 D C 1.549 177.855 176.300 0.011 0.000 1.149 60 D CA 0.269 54.276 54.000 0.012 0.000 0.850 60 D CB 1.488 42.295 40.800 0.011 0.000 1.061 60 D HN 0.811 nan 8.370 nan 0.000 0.487 61 V N 3.036 122.957 119.914 0.011 0.000 2.568 61 V HA -0.172 3.948 4.120 0.000 0.000 0.253 61 V C 1.934 178.037 176.094 0.016 0.000 1.072 61 V CA 1.798 64.103 62.300 0.009 0.000 1.084 61 V CB -1.180 30.648 31.823 0.009 0.000 0.676 61 V HN 0.521 nan 8.190 nan 0.000 0.469 62 A N 0.267 123.097 122.820 0.017 0.000 2.209 62 A HA 0.002 4.322 4.320 0.000 0.000 0.212 62 A C 1.072 178.672 177.584 0.026 0.000 1.158 62 A CA 1.034 53.084 52.037 0.022 0.000 0.742 62 A CB -0.676 18.331 19.000 0.012 0.000 0.790 62 A HN 0.704 nan 8.150 nan 0.000 0.472 63 D N -0.911 119.501 120.400 0.020 0.000 2.329 63 D HA 0.278 4.918 4.640 0.000 0.000 0.232 63 D C 0.990 177.301 176.300 0.018 0.000 1.088 63 D CA -0.330 53.682 54.000 0.019 0.000 0.835 63 D CB 0.830 41.638 40.800 0.013 0.000 1.078 63 D HN 0.301 nan 8.370 nan 0.000 0.495 64 E N 2.600 122.815 120.200 0.026 0.000 2.058 64 E HA -0.194 4.156 4.350 0.000 0.000 0.194 64 E C 1.815 178.419 176.600 0.006 0.000 0.997 64 E CA 1.455 57.866 56.400 0.020 0.000 0.801 64 E CB -0.109 29.611 29.700 0.033 0.000 0.746 64 E HN 0.709 nan 8.360 nan 0.000 0.450 65 G N 0.723 109.528 108.800 0.008 0.000 2.446 65 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 65 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 65 G C 1.164 176.063 174.900 -0.002 0.000 1.168 65 G CA 1.163 46.265 45.100 0.003 0.000 0.771 65 G HN 0.270 nan 8.290 nan 0.000 0.551 66 D N 0.034 120.434 120.400 0.000 0.000 2.117 66 D HA -0.080 4.560 4.640 0.000 0.000 0.197 66 D C 2.783 179.077 176.300 -0.009 0.000 0.987 66 D CA 0.717 54.716 54.000 -0.003 0.000 0.829 66 D CB -0.489 40.312 40.800 0.002 0.000 0.961 66 D HN 0.203 nan 8.370 nan 0.000 0.460 67 V N 1.478 121.386 119.914 -0.010 0.000 2.295 67 V HA -0.231 3.889 4.120 0.000 0.000 0.246 67 V C 2.000 178.079 176.094 -0.024 0.000 1.049 67 V CA 1.543 63.831 62.300 -0.020 0.000 1.024 67 V CB -0.490 31.318 31.823 -0.025 0.000 0.648 67 V HN 0.153 nan 8.190 nan 0.000 0.447 68 N N 0.787 119.476 118.700 -0.019 0.000 2.120 68 N HA -0.132 4.608 4.740 0.000 0.000 0.188 68 N C 1.871 177.372 175.510 -0.014 0.000 1.024 68 N CA 1.767 54.809 53.050 -0.015 0.000 0.852 68 N CB -0.655 37.826 38.487 -0.010 0.000 1.003 68 N HN 0.493 nan 8.380 nan 0.000 0.424 69 A N 0.827 123.637 122.820 -0.016 0.000 1.933 69 A HA 0.057 4.377 4.320 0.000 0.000 0.218 69 A C 2.341 179.905 177.584 -0.033 0.000 1.175 69 A CA 1.857 53.881 52.037 -0.022 0.000 0.628 69 A CB -0.810 18.180 19.000 -0.017 0.000 0.814 69 A HN 0.319 nan 8.150 nan 0.000 0.444 70 A N -0.465 122.336 122.820 -0.031 0.000 1.933 70 A HA -0.042 4.278 4.320 0.000 0.000 0.218 70 A C 1.956 179.507 177.584 -0.056 0.000 1.175 70 A CA 1.698 53.711 52.037 -0.040 0.000 0.628 70 A CB -0.486 18.496 19.000 -0.030 0.000 0.814 70 A HN 0.397 nan 8.150 nan 0.000 0.444 71 I N -0.104 120.435 120.570 -0.052 0.000 2.353 71 I HA -0.128 4.042 4.170 0.000 0.000 0.248 71 I C 2.796 178.854 176.117 -0.099 0.000 1.119 71 I CA 1.025 62.282 61.300 -0.073 0.000 1.417 71 I CB -0.519 37.460 38.000 -0.036 0.000 1.078 71 I HN 0.302 nan 8.210 nan 0.000 0.421 72 A N 0.207 122.990 122.820 -0.061 0.000 1.902 72 A HA -0.128 4.192 4.320 0.000 0.000 0.217 72 A C 2.501 180.028 177.584 -0.094 0.000 1.181 72 A CA 1.827 53.826 52.037 -0.062 0.000 0.623 72 A CB -1.029 17.953 19.000 -0.031 0.000 0.818 72 A HN 0.386 nan 8.150 nan 0.000 0.443 73 A N -1.152 121.610 122.820 -0.096 0.000 1.969 73 A HA -0.022 4.298 4.320 0.000 0.000 0.218 73 A C 2.260 179.732 177.584 -0.187 0.000 1.169 73 A CA 2.121 54.082 52.037 -0.128 0.000 0.635 73 A CB -1.031 17.904 19.000 -0.109 0.000 0.810 73 A HN 0.430 nan 8.150 nan 0.000 0.445 74 T N -0.053 114.407 114.554 -0.155 0.000 2.737 74 T HA -0.098 4.252 4.350 0.000 0.000 0.265 74 T C 1.982 176.598 174.700 -0.139 0.000 1.038 74 T CA 1.481 63.497 62.100 -0.141 0.000 1.144 74 T CB -0.228 68.610 68.868 -0.050 0.000 0.866 74 T HN 0.255 nan 8.240 nan 0.000 0.434 75 M N 1.224 120.723 119.600 -0.168 0.000 2.117 75 M HA -0.017 4.463 4.480 0.000 0.000 0.262 75 M C 2.323 178.549 176.300 -0.124 0.000 1.065 75 M CA 1.310 56.506 55.300 -0.173 0.000 1.114 75 M CB -1.022 31.422 32.600 -0.261 0.000 1.361 75 M HN 0.240 nan 8.290 nan 0.000 0.408 76 E N -0.103 120.015 120.200 -0.137 0.000 2.072 76 E HA -0.229 4.121 4.350 0.000 0.000 0.191 76 E C 1.998 178.501 176.600 -0.161 0.000 0.985 76 E CA 1.312 57.639 56.400 -0.122 0.000 0.801 76 E CB 0.069 29.702 29.700 -0.111 0.000 0.750 76 E HN 0.472 nan 8.360 nan 0.000 0.452 77 Q N -0.707 118.923 119.800 -0.284 0.000 2.062 77 Q HA -0.071 4.269 4.340 0.000 0.000 0.196 77 Q C 1.518 177.291 176.000 -0.379 0.000 0.967 77 Q CA 1.453 56.981 55.803 -0.457 0.000 0.832 77 Q CB -0.095 28.136 28.738 -0.845 0.000 0.899 77 Q HN 0.159 nan 8.270 nan 0.000 0.442 78 F N -1.834 118.072 119.950 -0.073 0.000 2.717 78 F HA 0.429 4.956 4.527 0.000 0.000 0.295 78 F C 1.662 177.419 175.800 -0.072 0.000 1.117 78 F CA 0.466 58.422 58.000 -0.074 0.000 1.361 78 F CB 0.404 39.349 39.000 -0.092 0.000 1.112 78 F HN 0.246 nan 8.300 nan 0.000 0.594 79 G N 0.206 109.048 108.800 0.071 0.000 2.217 79 G HA2 0.052 4.012 3.960 0.000 0.000 0.246 79 G HA3 0.052 4.012 3.960 0.000 0.000 0.246 79 G C 0.270 175.167 174.900 -0.005 0.000 0.990 79 G CA 0.114 45.226 45.100 0.020 0.000 0.627 79 G HN 0.879 nan 8.290 nan 0.000 0.522 80 A N -1.208 121.609 122.820 -0.005 0.000 2.540 80 A HA 0.804 5.124 4.320 0.000 0.000 0.291 80 A C -1.452 176.095 177.584 -0.062 0.000 1.083 80 A CA -0.239 51.772 52.037 -0.044 0.000 0.650 80 A CB 0.779 19.765 19.000 -0.024 0.000 1.292 80 A HN 1.006 nan 8.150 nan 0.000 0.435 81 I N 1.191 121.713 120.570 -0.080 0.000 2.531 81 I HA 0.301 4.471 4.170 0.000 0.000 0.283 81 I C -0.649 175.420 176.117 -0.079 0.000 1.083 81 I CA -0.425 60.819 61.300 -0.093 0.000 1.071 81 I CB 2.015 39.949 38.000 -0.112 0.000 1.210 81 I HN 0.711 nan 8.210 nan 0.000 0.450 82 D N 4.034 124.376 120.400 -0.097 0.000 2.324 82 D HA 0.154 4.794 4.640 0.000 0.000 0.212 82 D C 0.361 176.608 176.300 -0.089 0.000 0.984 82 D CA 1.094 55.046 54.000 -0.079 0.000 0.885 82 D CB 1.394 42.151 40.800 -0.073 0.000 0.996 82 D HN 0.158 nan 8.370 nan 0.000 0.505 83 V N 1.521 121.351 119.914 -0.140 0.000 2.841 83 V HA 0.374 4.494 4.120 0.000 0.000 0.310 83 V C -1.067 174.914 176.094 -0.188 0.000 1.090 83 V CA -0.971 61.240 62.300 -0.148 0.000 0.930 83 V CB 2.935 34.656 31.823 -0.171 0.000 1.014 83 V HN -0.060 nan 8.190 nan 0.000 0.425 84 L N 5.287 126.431 121.223 -0.132 0.000 2.381 84 L HA 0.803 5.143 4.340 0.000 0.000 0.274 84 L C -0.967 175.852 176.870 -0.084 0.000 0.988 84 L CA -0.158 54.607 54.840 -0.125 0.000 0.824 84 L CB 2.017 44.017 42.059 -0.098 0.000 1.263 84 L HN 0.427 nan 8.230 nan 0.000 0.410 85 V N 5.159 125.023 119.914 -0.083 0.000 2.326 85 V HA 0.437 4.557 4.120 0.000 0.000 0.281 85 V C -0.280 175.807 176.094 -0.011 0.000 1.015 85 V CA -0.666 61.626 62.300 -0.014 0.000 0.823 85 V CB 1.092 32.940 31.823 0.042 0.000 1.009 85 V HN 0.727 nan 8.190 nan 0.000 0.436 86 N N 3.939 122.637 118.700 -0.004 0.000 2.663 86 N HA 0.084 4.824 4.740 0.000 0.000 0.250 86 N C 0.828 176.349 175.510 0.017 0.000 1.129 86 N CA 0.094 53.143 53.050 -0.001 0.000 0.995 86 N CB 0.758 39.242 38.487 -0.006 0.000 1.324 86 N HN 0.754 nan 8.380 nan 0.000 0.512 87 N N 1.288 120.005 118.700 0.027 0.000 2.432 87 N HA 0.030 4.770 4.740 0.000 0.000 0.174 87 N C 0.281 175.819 175.510 0.047 0.000 1.037 87 N CA -0.158 52.918 53.050 0.044 0.000 0.892 87 N CB 0.266 38.788 38.487 0.058 0.000 1.049 87 N HN 0.377 nan 8.380 nan 0.000 0.442 88 A N -0.097 122.746 122.820 0.038 0.000 2.584 88 A HA 0.471 4.791 4.320 0.000 0.000 0.239 88 A C 0.539 178.149 177.584 0.043 0.000 1.043 88 A CA 0.773 52.834 52.037 0.041 0.000 0.756 88 A CB -0.628 18.390 19.000 0.030 0.000 0.963 88 A HN 0.458 nan 8.150 nan 0.000 0.511 89 G N 0.921 109.757 108.800 0.059 0.000 2.667 89 G HA2 0.583 4.543 3.960 0.000 0.000 0.294 89 G HA3 0.583 4.543 3.960 0.000 0.000 0.294 89 G C -0.828 174.133 174.900 0.102 0.000 1.467 89 G CA -0.137 45.009 45.100 0.077 0.000 0.852 89 G HN 1.494 nan 8.290 nan 0.000 0.521 90 I N -1.598 119.042 120.570 0.117 0.000 3.002 90 I HA 0.779 4.949 4.170 0.000 0.000 0.310 90 I C 0.955 177.196 176.117 0.206 0.000 1.087 90 I CA -0.673 60.695 61.300 0.112 0.000 1.017 90 I CB 2.415 40.447 38.000 0.053 0.000 1.226 90 I HN 0.552 nan 8.210 nan 0.000 0.443 91 T N -0.437 114.185 114.554 0.112 0.000 3.040 91 T HA 0.549 4.899 4.350 0.000 0.000 0.252 91 T C 0.878 175.623 174.700 0.074 0.000 1.064 91 T CA 0.312 62.460 62.100 0.080 0.000 1.110 91 T CB -0.175 68.607 68.868 -0.143 0.000 0.921 91 T HN 1.901 nan 8.240 nan 0.000 0.480 92 G N 2.128 110.942 108.800 0.022 0.000 2.587 92 G HA2 0.082 4.042 3.960 0.000 0.000 0.686 92 G HA3 0.082 4.042 3.960 0.000 0.000 0.686 92 G C -0.650 174.213 174.900 -0.061 0.000 1.236 92 G CA -0.514 44.587 45.100 0.003 0.000 0.820 92 G HN 0.834 nan 8.290 nan 0.000 0.645 93 N N -0.994 117.667 118.700 -0.065 0.000 2.328 93 N HA 0.473 5.213 4.740 0.000 0.000 0.277 93 N C 1.976 177.397 175.510 -0.147 0.000 1.286 93 N CA 0.675 53.656 53.050 -0.115 0.000 0.949 93 N CB 0.082 38.517 38.487 -0.086 0.000 1.136 93 N HN 1.373 nan 8.380 nan 0.000 0.550 94 S N -1.879 113.713 115.700 -0.181 0.000 2.469 94 S HA -0.146 4.324 4.470 0.000 0.000 0.238 94 S C 0.825 175.363 174.600 -0.104 0.000 0.998 94 S CA 0.901 58.986 58.200 -0.192 0.000 0.957 94 S CB -0.683 62.406 63.200 -0.186 0.000 0.764 94 S HN 0.676 nan 8.310 nan 0.000 0.514 95 E N 1.174 121.331 120.200 -0.072 0.000 2.479 95 E HA 0.282 4.632 4.350 0.000 0.000 0.193 95 E C 0.536 177.124 176.600 -0.020 0.000 1.049 95 E CA 0.321 56.695 56.400 -0.043 0.000 0.870 95 E CB 0.131 29.809 29.700 -0.036 0.000 0.944 95 E HN 0.624 nan 8.360 nan 0.000 0.492 96 A N 1.782 124.594 122.820 -0.013 0.000 3.078 96 A HA 0.457 4.777 4.320 0.000 0.000 0.279 96 A C 0.650 178.260 177.584 0.043 0.000 1.594 96 A CA -0.119 51.937 52.037 0.031 0.000 1.301 96 A CB -0.174 18.852 19.000 0.043 0.000 1.162 96 A HN 0.231 nan 8.150 nan 0.000 0.585 97 G N -0.070 108.753 108.800 0.039 0.000 3.374 97 G HA2 0.448 4.408 3.960 0.000 0.000 0.200 97 G HA3 0.448 4.408 3.960 0.000 0.000 0.200 97 G C 0.588 175.540 174.900 0.087 0.000 1.801 97 G CA 0.388 45.523 45.100 0.058 0.000 0.842 97 G HN 1.128 nan 8.290 nan 0.000 0.688 98 V N 0.128 120.091 119.914 0.082 0.000 3.139 98 V HA 0.264 4.384 4.120 0.000 0.000 0.307 98 V C 1.799 177.957 176.094 0.106 0.000 1.095 98 V CA -0.030 62.339 62.300 0.114 0.000 1.160 98 V CB 0.987 32.899 31.823 0.149 0.000 1.003 98 V HN 0.594 nan 8.190 nan 0.000 0.489 99 L N 1.731 123.031 121.223 0.128 0.000 1.989 99 L HA -0.182 4.158 4.340 0.000 0.000 0.211 99 L C 2.874 179.799 176.870 0.091 0.000 1.071 99 L CA 2.439 57.341 54.840 0.103 0.000 0.749 99 L CB -0.671 41.439 42.059 0.084 0.000 0.890 99 L HN 1.123 nan 8.230 nan 0.000 0.431 100 H N -1.225 117.850 119.070 0.008 0.000 2.489 100 H HA -0.111 4.445 4.556 0.000 0.000 0.293 100 H C 1.507 176.837 175.328 0.003 0.000 1.066 100 H CA 1.666 57.712 56.048 -0.003 0.000 1.305 100 H CB -0.715 29.046 29.762 -0.002 0.000 1.386 100 H HN 0.503 nan 8.280 nan 0.000 0.551 101 T N -1.791 112.515 114.554 -0.414 0.000 3.105 101 T HA 0.139 4.489 4.350 0.000 0.000 0.253 101 T C 0.433 175.058 174.700 -0.125 0.000 1.047 101 T CA -0.306 61.589 62.100 -0.341 0.000 0.944 101 T CB -0.384 68.262 68.868 -0.370 0.000 1.016 101 T HN 0.118 nan 8.240 nan 0.000 0.544 102 T N 5.137 119.658 114.554 -0.054 0.000 2.752 102 T HA 0.337 4.687 4.350 0.000 0.000 0.295 102 T C -2.467 172.243 174.700 0.016 0.000 0.923 102 T CA -0.847 61.260 62.100 0.012 0.000 1.112 102 T CB 0.724 69.641 68.868 0.082 0.000 0.884 102 T HN 0.192 nan 8.240 nan 0.000 0.525 103 P HA 0.074 nan 4.420 nan 0.000 0.265 103 P C 1.048 178.385 177.300 0.061 0.000 1.193 103 P CA -0.269 62.844 63.100 0.022 0.000 0.765 103 P CB 0.523 32.232 31.700 0.016 0.000 0.823 104 V N 2.715 122.658 119.914 0.049 0.000 2.380 104 V HA -0.261 3.859 4.120 0.000 0.000 0.251 104 V C 2.210 178.381 176.094 0.129 0.000 1.063 104 V CA 1.989 64.339 62.300 0.082 0.000 1.055 104 V CB -0.991 30.856 31.823 0.039 0.000 0.657 104 V HN 0.721 nan 8.190 nan 0.000 0.455 105 E N -0.212 120.035 120.200 0.078 0.000 2.118 105 E HA -0.266 4.084 4.350 0.000 0.000 0.195 105 E C 2.260 178.902 176.600 0.070 0.000 0.992 105 E CA 1.358 57.797 56.400 0.065 0.000 0.804 105 E CB -0.008 29.714 29.700 0.036 0.000 0.741 105 E HN 0.574 nan 8.360 nan 0.000 0.458 106 Q N -0.348 119.499 119.800 0.077 0.000 2.083 106 Q HA -0.118 4.222 4.340 0.000 0.000 0.198 106 Q C 2.025 178.079 176.000 0.090 0.000 0.969 106 Q CA 0.916 56.758 55.803 0.065 0.000 0.838 106 Q CB -0.544 28.229 28.738 0.057 0.000 0.900 106 Q HN 0.353 nan 8.270 nan 0.000 0.436 107 F N 2.344 122.302 119.950 0.012 0.000 2.134 107 F HA -0.203 4.324 4.527 0.000 0.000 0.299 107 F C 1.471 177.279 175.800 0.013 0.000 1.097 107 F CA 1.509 59.520 58.000 0.018 0.000 1.264 107 F CB 0.023 39.032 39.000 0.015 0.000 1.001 107 F HN 0.018 nan 8.300 nan 0.000 0.479 108 D N 0.449 120.912 120.400 0.104 0.000 2.117 108 D HA -0.196 4.444 4.640 0.000 0.000 0.197 108 D C 2.194 178.449 176.300 -0.076 0.000 0.987 108 D CA 1.334 55.339 54.000 0.008 0.000 0.829 108 D CB -0.418 40.435 40.800 0.090 0.000 0.961 108 D HN 0.342 nan 8.370 nan 0.000 0.460 109 K N 0.718 121.094 120.400 -0.039 0.000 2.025 109 K HA -0.093 4.227 4.320 0.000 0.000 0.207 109 K C 2.019 178.576 176.600 -0.072 0.000 1.049 109 K CA 0.746 57.009 56.287 -0.039 0.000 0.933 109 K CB -0.000 32.492 32.500 -0.012 0.000 0.714 109 K HN -0.087 nan 8.250 nan 0.000 0.438 110 V N 1.509 121.360 119.914 -0.105 0.000 2.343 110 V HA -0.282 3.838 4.120 0.000 0.000 0.247 110 V C 2.468 178.452 176.094 -0.183 0.000 1.051 110 V CA 1.535 63.767 62.300 -0.113 0.000 1.036 110 V CB -0.329 31.434 31.823 -0.100 0.000 0.654 110 V HN 0.414 nan 8.190 nan 0.000 0.451 111 M N -0.384 119.025 119.600 -0.319 0.000 2.175 111 M HA -0.056 4.424 4.480 0.000 0.000 0.264 111 M C 2.416 178.623 176.300 -0.155 0.000 1.063 111 M CA 2.035 57.154 55.300 -0.302 0.000 1.119 111 M CB -1.418 30.910 32.600 -0.453 0.000 1.377 111 M HN 0.403 nan 8.290 nan 0.000 0.415 112 A N 0.003 122.754 122.820 -0.115 0.000 1.902 112 A HA -0.066 4.254 4.320 0.000 0.000 0.217 112 A C 2.451 180.017 177.584 -0.030 0.000 1.181 112 A CA 1.740 53.746 52.037 -0.052 0.000 0.623 112 A CB -0.873 18.109 19.000 -0.031 0.000 0.818 112 A HN 0.286 nan 8.150 nan 0.000 0.443 113 V N 0.673 120.566 119.914 -0.035 0.000 2.283 113 V HA -0.190 3.930 4.120 0.000 0.000 0.243 113 V C 2.175 178.259 176.094 -0.017 0.000 1.039 113 V CA 2.114 64.405 62.300 -0.014 0.000 1.016 113 V CB -0.972 30.848 31.823 -0.005 0.000 0.650 113 V HN 0.528 nan 8.190 nan 0.000 0.449 114 N N -0.166 118.509 118.700 -0.041 0.000 2.270 114 N HA -0.072 4.668 4.740 0.000 0.000 0.181 114 N C 1.402 176.880 175.510 -0.055 0.000 1.016 114 N CA 1.249 54.267 53.050 -0.054 0.000 0.870 114 N CB -0.000 38.427 38.487 -0.101 0.000 0.979 114 N HN 0.412 nan 8.380 nan 0.000 0.431 115 V N -0.343 119.538 119.914 -0.055 0.000 2.840 115 V HA 0.148 4.268 4.120 0.000 0.000 0.234 115 V C 2.162 178.274 176.094 0.029 0.000 1.159 115 V CA 0.199 62.481 62.300 -0.030 0.000 1.194 115 V CB -0.282 31.502 31.823 -0.066 0.000 0.971 115 V HN 0.034 nan 8.190 nan 0.000 0.494 116 R N 0.970 121.482 120.500 0.020 0.000 2.096 116 R HA -0.126 4.214 4.340 0.000 0.000 0.235 116 R C 2.222 178.600 176.300 0.130 0.000 1.127 116 R CA 1.771 57.926 56.100 0.093 0.000 0.968 116 R CB -0.701 29.629 30.300 0.049 0.000 0.861 116 R HN 0.549 nan 8.270 nan 0.000 0.440 117 G N 1.030 109.866 108.800 0.060 0.000 2.442 117 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 117 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 117 G C 1.439 176.362 174.900 0.039 0.000 1.141 117 G CA 0.876 46.001 45.100 0.042 0.000 0.763 117 G HN 0.280 nan 8.290 nan 0.000 0.554 118 I N -0.480 120.121 120.570 0.051 0.000 2.286 118 I HA -0.029 4.141 4.170 0.000 0.000 0.245 118 I C 2.420 178.572 176.117 0.058 0.000 1.104 118 I CA 0.721 62.044 61.300 0.038 0.000 1.397 118 I CB -0.326 37.694 38.000 0.032 0.000 1.072 118 I HN 0.188 nan 8.210 nan 0.000 0.417 119 F N 2.170 122.107 119.950 -0.022 0.000 2.095 119 F HA -0.241 4.286 4.527 0.000 0.000 0.298 119 F C 2.204 177.994 175.800 -0.017 0.000 1.104 119 F CA 1.757 59.748 58.000 -0.016 0.000 1.232 119 F CB -0.405 38.588 39.000 -0.012 0.000 0.987 119 F HN -0.111 nan 8.300 nan 0.000 0.475 120 L N -0.070 121.080 121.223 -0.122 0.000 2.046 120 L HA -0.124 4.217 4.340 0.000 0.000 0.208 120 L C 2.839 179.584 176.870 -0.208 0.000 1.077 120 L CA 1.346 56.053 54.840 -0.222 0.000 0.747 120 L CB -1.642 40.404 42.059 -0.021 0.000 0.896 120 L HN 0.370 nan 8.230 nan 0.000 0.432 121 G N -0.825 107.901 108.800 -0.124 0.000 2.421 121 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 121 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 121 G C 1.629 176.444 174.900 -0.142 0.000 1.171 121 G CA 0.931 45.968 45.100 -0.105 0.000 0.775 121 G HN 0.389 nan 8.290 nan 0.000 0.543 122 C N -0.249 118.950 119.300 -0.168 0.000 2.429 122 C HA 0.063 4.523 4.460 0.000 0.000 0.277 122 C C 2.823 177.655 174.990 -0.263 0.000 1.262 122 C CA 0.902 59.806 59.018 -0.191 0.000 1.733 122 C CB -0.817 26.830 27.740 -0.154 0.000 2.010 122 C HN 0.556 nan 8.230 nan 0.000 0.483 123 R N 1.046 121.313 120.500 -0.389 0.000 2.096 123 R HA -0.122 4.218 4.340 0.000 0.000 0.235 123 R C 2.120 178.276 176.300 -0.240 0.000 1.127 123 R CA 1.722 57.583 56.100 -0.399 0.000 0.968 123 R CB -0.307 29.595 30.300 -0.663 0.000 0.861 123 R HN 0.501 nan 8.270 nan 0.000 0.440 124 A N 0.270 122.977 122.820 -0.188 0.000 1.968 124 A HA -0.061 4.259 4.320 0.000 0.000 0.217 124 A C 2.107 179.681 177.584 -0.016 0.000 1.169 124 A CA 1.332 53.316 52.037 -0.090 0.000 0.638 124 A CB -0.257 18.704 19.000 -0.064 0.000 0.812 124 A HN 0.330 nan 8.150 nan 0.000 0.446 125 V N -2.813 117.069 119.914 -0.053 0.000 2.878 125 V HA 0.058 4.178 4.120 0.000 0.000 0.250 125 V C 2.141 178.206 176.094 -0.047 0.000 1.075 125 V CA 1.026 63.327 62.300 0.001 0.000 1.096 125 V CB -0.822 30.967 31.823 -0.057 0.000 0.724 125 V HN 0.360 nan 8.190 nan 0.000 0.467 126 L N 0.258 121.383 121.223 -0.164 0.000 2.079 126 L HA -0.062 4.278 4.340 0.000 0.000 0.210 126 L C 0.190 176.944 176.870 -0.192 0.000 1.081 126 L CA 1.997 56.688 54.840 -0.250 0.000 0.752 126 L CB -1.729 40.068 42.059 -0.437 0.000 0.896 126 L HN 0.362 nan 8.230 nan 0.000 0.433 127 P HA -0.156 nan 4.420 nan 0.000 0.216 127 P C 1.378 178.533 177.300 -0.241 0.000 1.153 127 P CA 1.361 64.319 63.100 -0.236 0.000 0.848 127 P CB -0.097 31.403 31.700 -0.333 0.000 0.787 128 H N -1.351 117.676 119.070 -0.071 0.000 2.326 128 H HA 0.029 4.585 4.556 0.000 0.000 0.301 128 H C 2.024 177.317 175.328 -0.058 0.000 1.081 128 H CA 1.330 57.344 56.048 -0.057 0.000 1.334 128 H CB -0.776 28.951 29.762 -0.059 0.000 1.385 128 H HN 0.181 nan 8.280 nan 0.000 0.504 129 M N 0.294 119.916 119.600 0.036 0.000 2.117 129 M HA -0.139 4.341 4.480 0.000 0.000 0.262 129 M C 2.542 178.832 176.300 -0.018 0.000 1.065 129 M CA 1.322 56.614 55.300 -0.012 0.000 1.114 129 M CB -0.377 32.186 32.600 -0.062 0.000 1.361 129 M HN 0.115 nan 8.290 nan 0.000 0.408 130 L N 0.190 121.391 121.223 -0.037 0.000 2.046 130 L HA -0.210 4.130 4.340 0.000 0.000 0.208 130 L C 2.498 179.367 176.870 -0.002 0.000 1.077 130 L CA 1.060 55.895 54.840 -0.009 0.000 0.747 130 L CB -0.639 41.419 42.059 -0.003 0.000 0.896 130 L HN 0.352 nan 8.230 nan 0.000 0.432 131 L N -0.564 120.652 121.223 -0.012 0.000 2.131 131 L HA -0.269 4.071 4.340 0.000 0.000 0.210 131 L C 2.470 179.347 176.870 0.011 0.000 1.092 131 L CA 1.415 56.254 54.840 -0.002 0.000 0.759 131 L CB -0.090 41.967 42.059 -0.003 0.000 0.903 131 L HN 0.374 nan 8.230 nan 0.000 0.435 132 Q N -0.476 119.333 119.800 0.015 0.000 2.269 132 Q HA 0.066 4.406 4.340 0.000 0.000 0.201 132 Q C 1.388 177.393 176.000 0.009 0.000 0.946 132 Q CA 0.692 56.502 55.803 0.013 0.000 0.877 132 Q CB 0.234 28.979 28.738 0.011 0.000 0.963 132 Q HN 0.696 nan 8.270 nan 0.000 0.472 133 G N 0.290 109.096 108.800 0.009 0.000 2.143 133 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 133 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 133 G C -0.052 174.854 174.900 0.011 0.000 0.991 133 G CA 0.139 45.247 45.100 0.013 0.000 0.689 133 G HN 0.617 nan 8.290 nan 0.000 0.522 134 A N -1.514 121.308 122.820 0.004 0.000 2.594 134 A HA 1.073 5.393 4.320 0.000 0.000 0.296 134 A C 0.042 177.618 177.584 -0.014 0.000 1.061 134 A CA 0.307 52.343 52.037 -0.002 0.000 0.689 134 A CB 1.363 20.361 19.000 -0.002 0.000 1.280 134 A HN 2.255 nan 8.150 nan 0.000 0.406 135 G N -0.558 108.230 108.800 -0.020 0.000 2.473 135 G HA2 0.635 4.595 3.960 0.000 0.000 0.298 135 G HA3 0.635 4.595 3.960 0.000 0.000 0.298 135 G C -1.927 172.951 174.900 -0.037 0.000 1.575 135 G CA -0.106 44.972 45.100 -0.037 0.000 0.846 135 G HN 1.475 nan 8.290 nan 0.000 0.585 136 V N 1.653 121.541 119.914 -0.042 0.000 2.638 136 V HA 0.656 4.776 4.120 0.000 0.000 0.306 136 V C -0.297 175.773 176.094 -0.041 0.000 1.052 136 V CA -0.642 61.638 62.300 -0.034 0.000 0.885 136 V CB 1.771 33.581 31.823 -0.020 0.000 0.999 136 V HN 0.701 nan 8.190 nan 0.000 0.424 137 I N 4.276 124.825 120.570 -0.036 0.000 2.465 137 I HA 0.578 4.748 4.170 0.000 0.000 0.291 137 I C -0.938 175.173 176.117 -0.011 0.000 1.014 137 I CA -0.879 60.400 61.300 -0.035 0.000 1.093 137 I CB 2.272 40.242 38.000 -0.050 0.000 1.267 137 I HN 0.269 nan 8.210 nan 0.000 0.431 138 V N 5.779 125.696 119.914 0.004 0.000 2.444 138 V HA 0.414 4.534 4.120 0.000 0.000 0.294 138 V C -0.420 175.687 176.094 0.022 0.000 1.022 138 V CA -0.766 61.548 62.300 0.024 0.000 0.850 138 V CB 1.712 33.569 31.823 0.057 0.000 0.992 138 V HN 0.627 nan 8.190 nan 0.000 0.426 139 N N 4.396 123.107 118.700 0.018 0.000 2.430 139 N HA 0.498 5.238 4.740 0.000 0.000 0.292 139 N C -0.754 174.770 175.510 0.023 0.000 1.051 139 N CA -0.601 52.458 53.050 0.015 0.000 0.917 139 N CB 2.218 40.709 38.487 0.006 0.000 1.164 139 N HN 0.397 nan 8.380 nan 0.000 0.484 140 I N 1.999 122.585 120.570 0.026 0.000 2.291 140 I HA 0.253 4.423 4.170 0.000 0.000 0.292 140 I C 1.054 177.180 176.117 0.015 0.000 1.064 140 I CA -0.307 61.014 61.300 0.035 0.000 1.269 140 I CB -0.145 37.886 38.000 0.052 0.000 1.418 140 I HN 0.491 nan 8.210 nan 0.000 0.485 141 A N 5.295 128.119 122.820 0.006 0.000 3.711 141 A HA 0.826 5.146 4.320 0.000 0.000 0.185 141 A C 0.364 177.939 177.584 -0.016 0.000 1.697 141 A CA -0.024 51.993 52.037 -0.033 0.000 1.787 141 A CB 0.816 19.794 19.000 -0.036 0.000 1.545 141 A HN 0.620 nan 8.150 nan 0.000 0.553 142 S N -3.525 112.157 115.700 -0.031 0.000 2.686 142 S HA 0.264 4.734 4.470 0.000 0.000 0.273 142 S C 0.434 175.005 174.600 -0.049 0.000 1.060 142 S CA 0.153 58.357 58.200 0.006 0.000 0.845 142 S CB 0.445 63.667 63.200 0.037 0.000 1.086 142 S HN 1.796 nan 8.310 nan 0.000 0.461 143 V N 1.244 121.146 119.914 -0.021 0.000 2.720 143 V HA 0.196 4.316 4.120 0.000 0.000 0.256 143 V C 2.301 178.277 176.094 -0.197 0.000 1.082 143 V CA 2.038 64.323 62.300 -0.025 0.000 1.101 143 V CB -1.626 30.258 31.823 0.103 0.000 0.693 143 V HN 1.206 nan 8.190 nan 0.000 0.479 144 A N 0.188 122.706 122.820 -0.504 0.000 2.248 144 A HA -0.001 4.319 4.320 0.000 0.000 0.210 144 A C 2.276 179.679 177.584 -0.302 0.000 1.174 144 A CA 1.476 53.123 52.037 -0.651 0.000 0.750 144 A CB -0.676 17.779 19.000 -0.908 0.000 0.780 144 A HN 0.564 nan 8.150 nan 0.000 0.478 145 S N -0.765 114.816 115.700 -0.198 0.000 2.496 145 S HA 0.157 4.627 4.470 0.000 0.000 0.224 145 S C 1.462 176.017 174.600 -0.074 0.000 0.996 145 S CA 0.696 58.821 58.200 -0.125 0.000 0.927 145 S CB -0.080 63.067 63.200 -0.089 0.000 0.774 145 S HN 0.599 nan 8.310 nan 0.000 0.524 146 L N 0.391 121.578 121.223 -0.061 0.000 2.547 146 L HA 0.327 4.667 4.340 0.000 0.000 0.218 146 L C 0.396 177.267 176.870 0.002 0.000 1.048 146 L CA -0.013 54.818 54.840 -0.015 0.000 0.859 146 L CB 0.135 42.202 42.059 0.014 0.000 1.128 146 L HN 0.164 nan 8.230 nan 0.000 0.483 147 V N -3.115 116.800 119.914 0.001 0.000 3.102 147 V HA 0.879 4.999 4.120 0.000 0.000 0.312 147 V C -0.405 175.699 176.094 0.016 0.000 1.135 147 V CA -0.999 61.330 62.300 0.047 0.000 1.022 147 V CB 1.593 33.496 31.823 0.133 0.000 1.056 147 V HN -0.004 nan 8.190 nan 0.000 0.436 148 A N 1.522 124.391 122.820 0.083 0.000 2.310 148 A HA 0.763 5.083 4.320 0.000 0.000 0.299 148 A C -0.564 177.190 177.584 0.284 0.000 1.147 148 A CA -0.535 51.566 52.037 0.106 0.000 0.818 148 A CB 0.351 19.419 19.000 0.115 0.000 1.096 148 A HN 0.812 nan 8.150 nan 0.000 0.495 149 F N 3.458 123.511 119.950 0.171 0.000 2.404 149 F HA 0.265 4.792 4.527 0.000 0.000 0.358 149 F C -1.504 174.378 175.800 0.137 0.000 1.120 149 F CA -2.171 55.929 58.000 0.166 0.000 1.144 149 F CB 1.463 40.561 39.000 0.165 0.000 1.133 149 F HN 0.434 nan 8.300 nan 0.000 0.495 150 P HA 0.020 nan 4.420 nan 0.000 0.265 150 P C 0.494 177.895 177.300 0.168 0.000 1.193 150 P CA 0.441 63.657 63.100 0.193 0.000 0.765 150 P CB 0.868 32.654 31.700 0.143 0.000 0.823 151 G N 2.606 111.497 108.800 0.151 0.000 2.179 151 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 151 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 151 G C 0.305 175.290 174.900 0.142 0.000 1.010 151 G CA -0.213 44.966 45.100 0.130 0.000 0.736 151 G HN 0.602 nan 8.290 nan 0.000 0.513 152 R N 0.113 120.730 120.500 0.194 0.000 2.638 152 R HA 0.402 4.742 4.340 0.000 0.000 0.261 152 R C 1.135 177.591 176.300 0.261 0.000 1.515 152 R CA 0.246 56.481 56.100 0.224 0.000 1.623 152 R CB 0.144 30.609 30.300 0.275 0.000 1.347 152 R HN 0.234 nan 8.270 nan 0.000 0.705 153 S N 0.584 116.408 115.700 0.205 0.000 2.355 153 S HA -0.104 4.366 4.470 0.000 0.000 0.222 153 S C 1.880 176.616 174.600 0.227 0.000 1.031 153 S CA 1.702 60.022 58.200 0.200 0.000 0.993 153 S CB 0.326 63.628 63.200 0.169 0.000 0.859 153 S HN 0.557 nan 8.310 nan 0.000 0.453 154 A N 0.112 123.080 122.820 0.248 0.000 1.902 154 A HA -0.076 4.244 4.320 0.000 0.000 0.217 154 A C 2.028 179.683 177.584 0.118 0.000 1.181 154 A CA 1.784 53.951 52.037 0.216 0.000 0.623 154 A CB -1.249 17.852 19.000 0.169 0.000 0.818 154 A HN 0.745 nan 8.150 nan 0.000 0.443 155 Y N 1.154 121.485 120.300 0.053 0.000 2.097 155 Y HA -0.217 4.333 4.550 0.000 0.000 0.282 155 Y C 2.732 178.642 175.900 0.015 0.000 1.152 155 Y CA 2.467 60.590 58.100 0.040 0.000 1.136 155 Y CB -0.754 37.770 38.460 0.107 0.000 0.975 155 Y HN 0.310 nan 8.280 nan 0.000 0.498 156 T N -0.485 114.171 114.554 0.169 0.000 2.684 156 T HA -0.207 4.143 4.350 0.000 0.000 0.267 156 T C 1.764 176.424 174.700 -0.066 0.000 1.036 156 T CA 2.193 64.296 62.100 0.005 0.000 1.148 156 T CB -0.691 68.235 68.868 0.096 0.000 0.863 156 T HN 0.435 nan 8.240 nan 0.000 0.436 157 T N 2.188 116.751 114.554 0.015 0.000 2.684 157 T HA -0.168 4.182 4.350 0.000 0.000 0.267 157 T C 2.469 177.130 174.700 -0.065 0.000 1.036 157 T CA 1.835 63.950 62.100 0.025 0.000 1.148 157 T CB -0.615 68.349 68.868 0.159 0.000 0.863 157 T HN 0.632 nan 8.240 nan 0.000 0.436 158 S N 1.613 117.229 115.700 -0.139 0.000 2.370 158 S HA -0.135 4.335 4.470 0.000 0.000 0.226 158 S C 1.973 176.446 174.600 -0.211 0.000 1.033 158 S CA 0.853 58.937 58.200 -0.194 0.000 1.011 158 S CB -0.317 62.740 63.200 -0.238 0.000 0.852 158 S HN 0.231 nan 8.310 nan 0.000 0.457 159 K N 1.405 121.623 120.400 -0.304 0.000 2.211 159 K HA 0.110 4.430 4.320 0.000 0.000 0.203 159 K C 2.290 178.790 176.600 -0.166 0.000 1.050 159 K CA 1.093 57.208 56.287 -0.286 0.000 0.945 159 K CB -1.287 30.959 32.500 -0.424 0.000 0.732 159 K HN 0.572 nan 8.250 nan 0.000 0.451 160 G N 1.066 109.789 108.800 -0.129 0.000 2.408 160 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 160 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 160 G C 1.681 176.546 174.900 -0.059 0.000 1.150 160 G CA 0.936 45.990 45.100 -0.076 0.000 0.776 160 G HN 0.357 nan 8.290 nan 0.000 0.542 161 A N 0.201 122.983 122.820 -0.064 0.000 1.930 161 A HA 0.129 4.449 4.320 0.000 0.000 0.217 161 A C 2.566 180.126 177.584 -0.040 0.000 1.175 161 A CA 1.617 53.626 52.037 -0.046 0.000 0.627 161 A CB -0.521 18.448 19.000 -0.052 0.000 0.815 161 A HN 0.229 nan 8.150 nan 0.000 0.443 162 V N -0.169 119.709 119.914 -0.061 0.000 2.343 162 V HA -0.232 3.888 4.120 0.000 0.000 0.247 162 V C 2.488 178.566 176.094 -0.027 0.000 1.051 162 V CA 1.934 64.208 62.300 -0.043 0.000 1.036 162 V CB -0.769 31.014 31.823 -0.067 0.000 0.654 162 V HN 0.605 nan 8.190 nan 0.000 0.451 163 L N -0.053 121.148 121.223 -0.037 0.000 2.046 163 L HA -0.150 4.190 4.340 0.000 0.000 0.208 163 L C 2.422 179.287 176.870 -0.009 0.000 1.077 163 L CA 1.939 56.766 54.840 -0.022 0.000 0.747 163 L CB -0.748 41.294 42.059 -0.029 0.000 0.896 163 L HN 0.242 nan 8.230 nan 0.000 0.432 164 Q N -0.564 119.230 119.800 -0.010 0.000 2.172 164 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 164 Q C 2.312 178.321 176.000 0.014 0.000 0.964 164 Q CA 1.632 57.435 55.803 0.000 0.000 0.855 164 Q CB -0.476 28.259 28.738 -0.004 0.000 0.918 164 Q HN 0.626 nan 8.270 nan 0.000 0.444 165 L N 0.515 121.749 121.223 0.019 0.000 2.046 165 L HA -0.170 4.170 4.340 0.000 0.000 0.208 165 L C 1.999 178.898 176.870 0.050 0.000 1.077 165 L CA 1.412 56.280 54.840 0.047 0.000 0.747 165 L CB -0.384 41.709 42.059 0.056 0.000 0.896 165 L HN 0.139 nan 8.230 nan 0.000 0.432 166 T N 0.054 114.625 114.554 0.030 0.000 2.652 166 T HA -0.240 4.110 4.350 0.000 0.000 0.267 166 T C 1.828 176.546 174.700 0.030 0.000 1.039 166 T CA 1.989 64.105 62.100 0.026 0.000 1.153 166 T CB -0.171 68.704 68.868 0.013 0.000 0.863 166 T HN 0.362 nan 8.240 nan 0.000 0.428 167 K N 0.902 121.315 120.400 0.021 0.000 2.097 167 K HA -0.046 4.274 4.320 0.000 0.000 0.206 167 K C 2.757 179.372 176.600 0.026 0.000 1.049 167 K CA 1.222 57.518 56.287 0.015 0.000 0.933 167 K CB -0.266 32.237 32.500 0.005 0.000 0.717 167 K HN 0.214 nan 8.250 nan 0.000 0.442 168 S N 0.718 116.441 115.700 0.039 0.000 2.356 168 S HA -0.127 4.343 4.470 0.000 0.000 0.223 168 S C 2.043 176.698 174.600 0.091 0.000 1.032 168 S CA 1.260 59.491 58.200 0.050 0.000 1.005 168 S CB -0.210 63.029 63.200 0.064 0.000 0.867 168 S HN 0.082 nan 8.310 nan 0.000 0.449 169 V N 2.266 122.264 119.914 0.141 0.000 2.343 169 V HA -0.123 3.997 4.120 0.000 0.000 0.247 169 V C 2.935 179.171 176.094 0.235 0.000 1.051 169 V CA 1.782 64.242 62.300 0.267 0.000 1.036 169 V CB -1.450 30.463 31.823 0.150 0.000 0.654 169 V HN 0.635 nan 8.190 nan 0.000 0.451 170 A N -0.271 122.613 122.820 0.106 0.000 1.877 170 A HA -0.166 4.154 4.320 0.000 0.000 0.216 170 A C 2.395 179.999 177.584 0.033 0.000 1.186 170 A CA 2.165 54.239 52.037 0.061 0.000 0.620 170 A CB -0.704 18.305 19.000 0.015 0.000 0.822 170 A HN 0.333 nan 8.150 nan 0.000 0.443 171 V N 0.502 120.422 119.914 0.009 0.000 2.358 171 V HA -0.195 3.925 4.120 0.000 0.000 0.246 171 V C 1.974 178.023 176.094 -0.076 0.000 1.047 171 V CA 2.250 64.533 62.300 -0.029 0.000 1.035 171 V CB -0.678 31.128 31.823 -0.029 0.000 0.658 171 V HN 0.498 nan 8.190 nan 0.000 0.452 172 D N -1.456 118.866 120.400 -0.131 0.000 2.234 172 D HA -0.062 4.578 4.640 0.000 0.000 0.205 172 D C 1.542 177.514 176.300 -0.546 0.000 0.962 172 D CA 1.214 54.989 54.000 -0.375 0.000 0.855 172 D CB 0.066 40.531 40.800 -0.558 0.000 0.951 172 D HN 0.608 nan 8.370 nan 0.000 0.500 173 Y N -0.297 119.996 120.300 -0.011 0.000 2.500 173 Y HA 0.392 4.942 4.550 0.000 0.000 0.246 173 Y C 2.028 177.920 175.900 -0.015 0.000 1.146 173 Y CA -0.196 57.896 58.100 -0.013 0.000 1.230 173 Y CB 0.253 38.704 38.460 -0.015 0.000 1.214 173 Y HN -0.137 nan 8.280 nan 0.000 0.526 174 A N 0.457 123.327 122.820 0.084 0.000 1.978 174 A HA -0.129 4.192 4.320 0.000 0.000 0.220 174 A C 2.420 180.027 177.584 0.039 0.000 1.170 174 A CA 1.883 53.948 52.037 0.047 0.000 0.636 174 A CB -1.171 17.831 19.000 0.003 0.000 0.810 174 A HN 0.468 nan 8.150 nan 0.000 0.448 175 G N -1.531 107.282 108.800 0.023 0.000 2.598 175 G HA2 0.096 4.056 3.960 0.000 0.000 0.215 175 G HA3 0.096 4.056 3.960 0.000 0.000 0.215 175 G C 1.162 176.083 174.900 0.033 0.000 1.131 175 G CA 0.993 46.105 45.100 0.019 0.000 0.785 175 G HN 0.473 nan 8.290 nan 0.000 0.539 176 S N -0.356 115.380 115.700 0.061 0.000 2.568 176 S HA 0.410 4.880 4.470 0.000 0.000 0.232 176 S C 1.499 176.138 174.600 0.066 0.000 0.975 176 S CA 0.381 58.624 58.200 0.073 0.000 0.949 176 S CB 0.455 63.729 63.200 0.123 0.000 0.829 176 S HN 1.023 nan 8.310 nan 0.000 0.479 177 G N 1.391 110.225 108.800 0.056 0.000 2.132 177 G HA2 -0.215 3.745 3.960 0.000 0.000 0.234 177 G HA3 -0.215 3.745 3.960 0.000 0.000 0.234 177 G C -0.231 174.689 174.900 0.033 0.000 0.989 177 G CA -0.282 44.842 45.100 0.040 0.000 0.676 177 G HN 0.405 nan 8.290 nan 0.000 0.522 178 I N 0.016 120.617 120.570 0.051 0.000 2.525 178 I HA 0.661 4.831 4.170 0.000 0.000 0.301 178 I C 0.547 176.681 176.117 0.028 0.000 0.992 178 I CA -1.082 60.235 61.300 0.028 0.000 1.162 178 I CB 1.769 39.782 38.000 0.022 0.000 1.332 178 I HN 0.147 nan 8.210 nan 0.000 0.458 179 R N 4.075 124.576 120.500 0.001 0.000 2.599 179 R HA 0.726 5.066 4.340 0.000 0.000 0.295 179 R C -1.844 174.449 176.300 -0.012 0.000 0.963 179 R CA -0.429 55.666 56.100 -0.008 0.000 0.883 179 R CB 1.679 31.964 30.300 -0.026 0.000 1.171 179 R HN 0.746 nan 8.270 nan 0.000 0.450 180 C N 5.054 124.351 119.300 -0.005 0.000 2.516 180 C HA 0.618 5.078 4.460 0.000 0.000 0.338 180 C C -1.421 173.568 174.990 -0.002 0.000 1.132 180 C CA -0.545 58.472 59.018 -0.002 0.000 1.310 180 C CB 0.642 28.391 27.740 0.016 0.000 1.898 180 C HN 0.903 nan 8.230 nan 0.000 0.452 181 N N 2.424 121.122 118.700 -0.002 0.000 2.571 181 N HA 0.821 5.561 4.740 0.000 0.000 0.273 181 N C -1.150 174.369 175.510 0.015 0.000 1.340 181 N CA -0.397 52.656 53.050 0.005 0.000 0.789 181 N CB 2.234 40.721 38.487 0.001 0.000 1.514 181 N HN 0.857 nan 8.380 nan 0.000 0.499 182 A N 0.442 123.276 122.820 0.023 0.000 2.386 182 A HA 0.656 4.976 4.320 0.000 0.000 0.311 182 A C -0.677 176.931 177.584 0.040 0.000 1.068 182 A CA -0.550 51.502 52.037 0.026 0.000 0.743 182 A CB 1.046 20.054 19.000 0.014 0.000 1.258 182 A HN 0.298 nan 8.150 nan 0.000 0.429 183 V N 0.447 120.388 119.914 0.045 0.000 2.539 183 V HA 0.336 4.456 4.120 0.000 0.000 0.292 183 V C -0.276 175.845 176.094 0.044 0.000 1.045 183 V CA -0.394 61.940 62.300 0.056 0.000 0.945 183 V CB 1.292 33.153 31.823 0.064 0.000 0.993 183 V HN 0.932 nan 8.190 nan 0.000 0.464 184 C N 6.292 125.619 119.300 0.046 0.000 2.621 184 C HA 0.422 4.882 4.460 0.000 0.000 0.272 184 C C -2.404 172.621 174.990 0.057 0.000 1.119 184 C CA -1.292 57.750 59.018 0.040 0.000 1.593 184 C CB 0.033 27.791 27.740 0.030 0.000 1.749 184 C HN 0.656 nan 8.230 nan 0.000 0.420 185 P HA 0.305 nan 4.420 nan 0.000 0.274 185 P C 0.526 177.877 177.300 0.085 0.000 1.231 185 P CA 0.496 63.639 63.100 0.072 0.000 0.790 185 P CB 0.868 32.613 31.700 0.076 0.000 0.951 186 G N 0.978 109.809 108.800 0.051 0.000 3.086 186 G HA2 0.342 4.302 3.960 0.000 0.000 0.159 186 G HA3 0.342 4.302 3.960 0.000 0.000 0.159 186 G C -0.429 174.458 174.900 -0.022 0.000 1.654 186 G CA -0.175 44.920 45.100 -0.008 0.000 1.078 186 G HN 0.435 nan 8.290 nan 0.000 0.558 187 M N 1.204 120.731 119.600 -0.120 0.000 2.146 187 M HA 0.427 4.907 4.480 0.000 0.000 0.352 187 M C -1.034 175.237 176.300 -0.050 0.000 1.343 187 M CA -0.389 54.841 55.300 -0.117 0.000 1.115 187 M CB 0.224 32.721 32.600 -0.172 0.000 1.657 187 M HN 0.109 nan 8.290 nan 0.000 0.471 188 I N 3.284 123.839 120.570 -0.025 0.000 2.646 188 I HA 0.365 4.535 4.170 0.000 0.000 0.299 188 I C -0.459 175.652 176.117 -0.009 0.000 1.036 188 I CA -0.734 60.564 61.300 -0.004 0.000 1.074 188 I CB 1.749 39.762 38.000 0.022 0.000 1.258 188 I HN 0.593 nan 8.210 nan 0.000 0.430 189 E N 3.735 123.931 120.200 -0.007 0.000 2.105 189 E HA 0.449 4.799 4.350 0.000 0.000 0.285 189 E C -0.516 176.091 176.600 0.011 0.000 1.055 189 E CA -0.050 56.346 56.400 -0.006 0.000 0.843 189 E CB 0.580 30.274 29.700 -0.010 0.000 1.067 189 E HN 0.779 nan 8.360 nan 0.000 0.398 190 T N 0.934 115.500 114.554 0.020 0.000 2.787 190 T HA 0.421 4.771 4.350 0.000 0.000 0.297 190 T C -2.199 172.526 174.700 0.041 0.000 1.221 190 T CA -1.682 60.436 62.100 0.030 0.000 1.006 190 T CB 1.337 70.227 68.868 0.037 0.000 1.328 190 T HN 0.049 nan 8.240 nan 0.000 0.509 191 P HA 0.020 nan 4.420 nan 0.000 0.220 191 P C 1.620 178.959 177.300 0.065 0.000 1.148 191 P CA 0.754 63.883 63.100 0.047 0.000 0.803 191 P CB -0.006 31.714 31.700 0.032 0.000 0.782 192 M N -0.741 118.895 119.600 0.060 0.000 2.557 192 M HA -0.050 4.430 4.480 0.000 0.000 0.259 192 M C 0.819 177.192 176.300 0.121 0.000 1.086 192 M CA 1.891 57.227 55.300 0.059 0.000 1.096 192 M CB -0.221 32.406 32.600 0.045 0.000 1.424 192 M HN 0.001 nan 8.290 nan 0.000 0.488 193 T N -3.611 111.029 114.554 0.144 0.000 2.969 193 T HA 0.059 4.409 4.350 0.000 0.000 0.258 193 T C 1.446 176.224 174.700 0.130 0.000 0.962 193 T CA 0.125 62.340 62.100 0.192 0.000 0.903 193 T CB -0.229 68.668 68.868 0.047 0.000 1.177 193 T HN 0.631 nan 8.240 nan 0.000 0.511 194 Q N 1.277 121.137 119.800 0.100 0.000 2.248 194 Q HA -0.165 4.175 4.340 0.000 0.000 0.208 194 Q C 2.135 178.143 176.000 0.013 0.000 0.984 194 Q CA 1.750 57.571 55.803 0.031 0.000 0.875 194 Q CB -0.984 27.780 28.738 0.043 0.000 0.910 194 Q HN 0.833 nan 8.270 nan 0.000 0.433 195 W N 2.126 123.403 121.300 -0.037 0.000 2.317 195 W HA -0.212 4.448 4.660 0.000 0.000 0.318 195 W C 1.865 178.361 176.519 -0.039 0.000 1.227 195 W CA 1.545 58.869 57.345 -0.034 0.000 1.269 195 W CB -0.925 28.514 29.460 -0.036 0.000 1.155 195 W HN 0.219 nan 8.180 nan 0.000 0.484 196 R N 1.091 120.584 120.500 -1.679 0.000 2.055 196 R HA -0.101 4.239 4.340 0.000 0.000 0.228 196 R C 2.708 178.612 176.300 -0.659 0.000 1.143 196 R CA 1.800 56.962 56.100 -1.564 0.000 0.945 196 R CB -0.771 28.676 30.300 -1.422 0.000 0.841 196 R HN 0.255 nan 8.270 nan 0.000 0.429 197 L N 1.260 122.225 121.223 -0.429 0.000 2.081 197 L HA -0.246 4.094 4.340 0.000 0.000 0.212 197 L C 2.173 178.932 176.870 -0.185 0.000 1.080 197 L CA 1.425 56.121 54.840 -0.240 0.000 0.754 197 L CB -0.618 41.350 42.059 -0.152 0.000 0.893 197 L HN 0.308 nan 8.230 nan 0.000 0.433 198 D N -0.049 120.248 120.400 -0.171 0.000 2.097 198 D HA -0.141 4.499 4.640 0.000 0.000 0.195 198 D C 0.974 177.205 176.300 -0.115 0.000 0.989 198 D CA 0.955 54.889 54.000 -0.109 0.000 0.827 198 D CB -0.190 40.570 40.800 -0.066 0.000 0.966 198 D HN 0.431 nan 8.370 nan 0.000 0.456 199 Q N 1.228 120.932 119.800 -0.161 0.000 2.257 199 Q HA 0.020 4.360 4.340 0.000 0.000 0.273 199 Q C -1.695 174.228 176.000 -0.128 0.000 1.153 199 Q CA -1.042 54.679 55.803 -0.138 0.000 0.922 199 Q CB 1.049 29.683 28.738 -0.175 0.000 1.242 199 Q HN 0.053 nan 8.270 nan 0.000 0.409 200 P HA -0.296 nan 4.420 nan 0.000 0.220 200 P C 0.529 177.783 177.300 -0.077 0.000 1.155 200 P CA 1.504 64.561 63.100 -0.072 0.000 0.880 200 P CB 0.271 31.941 31.700 -0.051 0.000 0.790 201 E N -0.880 119.273 120.200 -0.078 0.000 2.058 201 E HA -0.165 4.185 4.350 0.000 0.000 0.194 201 E C 2.067 178.610 176.600 -0.095 0.000 0.997 201 E CA 1.059 57.415 56.400 -0.073 0.000 0.801 201 E CB -0.632 29.029 29.700 -0.065 0.000 0.746 201 E HN 0.260 nan 8.360 nan 0.000 0.450 202 L N 0.395 121.532 121.223 -0.143 0.000 2.027 202 L HA -0.153 4.187 4.340 0.000 0.000 0.206 202 L C 2.805 179.578 176.870 -0.162 0.000 1.074 202 L CA 1.004 55.732 54.840 -0.186 0.000 0.745 202 L CB -0.450 41.414 42.059 -0.324 0.000 0.898 202 L HN 0.088 nan 8.230 nan 0.000 0.433 203 R N 0.262 120.670 120.500 -0.154 0.000 2.083 203 R HA -0.241 4.099 4.340 0.000 0.000 0.237 203 R C 2.129 178.381 176.300 -0.080 0.000 1.137 203 R CA 2.159 58.187 56.100 -0.120 0.000 0.951 203 R CB -0.369 29.869 30.300 -0.103 0.000 0.851 203 R HN 0.357 nan 8.270 nan 0.000 0.434 204 D N -0.126 120.233 120.400 -0.068 0.000 2.104 204 D HA -0.223 4.418 4.640 0.000 0.000 0.194 204 D C 1.817 178.094 176.300 -0.038 0.000 0.994 204 D CA 1.131 55.104 54.000 -0.045 0.000 0.830 204 D CB -0.051 40.725 40.800 -0.040 0.000 0.959 204 D HN 0.242 nan 8.370 nan 0.000 0.452 205 Q N 0.780 120.552 119.800 -0.048 0.000 2.096 205 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 205 Q C 2.365 178.351 176.000 -0.022 0.000 0.982 205 Q CA 1.213 56.995 55.803 -0.035 0.000 0.850 205 Q CB -0.385 28.324 28.738 -0.049 0.000 0.901 205 Q HN 0.241 nan 8.270 nan 0.000 0.422 206 V N 1.182 121.071 119.914 -0.043 0.000 2.270 206 V HA -0.263 3.857 4.120 0.000 0.000 0.245 206 V C 2.675 178.780 176.094 0.019 0.000 1.043 206 V CA 1.577 63.862 62.300 -0.024 0.000 1.014 206 V CB -0.716 31.056 31.823 -0.085 0.000 0.645 206 V HN 0.283 nan 8.190 nan 0.000 0.447 207 L N 0.364 121.584 121.223 -0.005 0.000 2.127 207 L HA -0.182 4.158 4.340 0.000 0.000 0.211 207 L C 2.626 179.510 176.870 0.024 0.000 1.089 207 L CA 1.431 56.277 54.840 0.010 0.000 0.757 207 L CB -0.707 41.347 42.059 -0.008 0.000 0.899 207 L HN 0.389 nan 8.230 nan 0.000 0.434 208 A N -0.406 122.423 122.820 0.015 0.000 2.067 208 A HA -0.127 4.193 4.320 0.000 0.000 0.219 208 A C 2.225 179.822 177.584 0.020 0.000 1.158 208 A CA 1.073 53.117 52.037 0.012 0.000 0.661 208 A CB -0.310 18.691 19.000 0.002 0.000 0.801 208 A HN 0.345 nan 8.150 nan 0.000 0.452 209 R N -0.983 119.549 120.500 0.053 0.000 2.334 209 R HA 0.331 4.671 4.340 0.000 0.000 0.216 209 R C -0.690 175.666 176.300 0.094 0.000 0.905 209 R CA 0.057 56.181 56.100 0.040 0.000 1.064 209 R CB 0.192 30.541 30.300 0.083 0.000 1.046 209 R HN 0.420 nan 8.270 nan 0.000 0.508 210 I N 1.443 122.089 120.570 0.127 0.000 2.354 210 I HA 0.210 4.380 4.170 0.000 0.000 0.286 210 I C -1.823 174.337 176.117 0.073 0.000 1.007 210 I CA -2.485 58.907 61.300 0.152 0.000 1.167 210 I CB 2.143 40.230 38.000 0.145 0.000 1.320 210 I HN -0.280 nan 8.210 nan 0.000 0.458 211 P HA -0.221 nan 4.420 nan 0.000 0.216 211 P C 1.338 178.656 177.300 0.030 0.000 1.150 211 P CA 1.189 64.307 63.100 0.031 0.000 0.843 211 P CB 0.197 31.912 31.700 0.025 0.000 0.787 212 Q N -0.355 119.469 119.800 0.040 0.000 2.472 212 Q HA -0.071 4.269 4.340 0.000 0.000 0.208 212 Q C -0.053 175.961 176.000 0.023 0.000 0.958 212 Q CA 0.485 56.306 55.803 0.029 0.000 0.932 212 Q CB -0.297 28.460 28.738 0.032 0.000 1.007 212 Q HN -0.155 nan 8.270 nan 0.000 0.508 213 K N 1.499 121.916 120.400 0.028 0.000 3.077 213 K HA -0.199 4.121 4.320 0.000 0.000 0.264 213 K C -1.118 175.489 176.600 0.011 0.000 1.008 213 K CA 1.587 57.885 56.287 0.018 0.000 0.740 213 K CB -2.000 30.506 32.500 0.010 0.000 1.273 213 K HN 0.785 nan 8.250 nan 0.000 0.477 214 E N -1.033 119.176 120.200 0.015 0.000 2.412 214 E HA 0.528 4.878 4.350 0.000 0.000 0.279 214 E C -0.531 176.071 176.600 0.004 0.000 0.984 214 E CA -1.184 55.219 56.400 0.005 0.000 0.788 214 E CB 1.425 31.128 29.700 0.005 0.000 1.277 214 E HN -0.107 nan 8.360 nan 0.000 0.455 215 I N 1.450 122.016 120.570 -0.007 0.000 2.428 215 I HA 0.381 4.552 4.170 0.000 0.000 0.296 215 I C 1.011 177.124 176.117 -0.007 0.000 0.985 215 I CA -0.201 61.090 61.300 -0.015 0.000 1.260 215 I CB 0.985 38.968 38.000 -0.030 0.000 1.389 215 I HN 0.799 nan 8.210 nan 0.000 0.484 216 G N 3.547 112.344 108.800 -0.005 0.000 2.599 216 G HA2 0.516 4.476 3.960 0.000 0.000 0.264 216 G HA3 0.516 4.476 3.960 0.000 0.000 0.264 216 G C -0.139 174.764 174.900 0.005 0.000 1.200 216 G CA -0.121 44.982 45.100 0.004 0.000 0.896 216 G HN 0.734 nan 8.290 nan 0.000 0.536 217 T N -3.370 111.191 114.554 0.011 0.000 2.916 217 T HA 0.591 4.941 4.350 0.000 0.000 0.292 217 T C 1.310 176.023 174.700 0.021 0.000 1.064 217 T CA 0.230 62.338 62.100 0.014 0.000 1.011 217 T CB 1.727 70.603 68.868 0.013 0.000 1.152 217 T HN 0.919 nan 8.240 nan 0.000 0.510 218 A N 0.937 123.771 122.820 0.024 0.000 1.972 218 A HA 0.230 4.550 4.320 0.000 0.000 0.219 218 A C 2.520 180.121 177.584 0.028 0.000 1.169 218 A CA 1.873 53.928 52.037 0.030 0.000 0.635 218 A CB -1.454 17.564 19.000 0.029 0.000 0.810 218 A HN 1.318 nan 8.150 nan 0.000 0.446 219 A N -0.641 122.193 122.820 0.024 0.000 1.933 219 A HA -0.206 4.114 4.320 0.000 0.000 0.218 219 A C 2.096 179.688 177.584 0.014 0.000 1.175 219 A CA 1.649 53.698 52.037 0.020 0.000 0.628 219 A CB -0.496 18.516 19.000 0.020 0.000 0.814 219 A HN 0.660 nan 8.150 nan 0.000 0.444 220 Q N -0.636 119.173 119.800 0.015 0.000 2.119 220 Q HA -0.065 4.275 4.340 0.000 0.000 0.201 220 Q C 2.073 178.085 176.000 0.020 0.000 0.972 220 Q CA 1.378 57.189 55.803 0.013 0.000 0.847 220 Q CB -0.264 28.481 28.738 0.012 0.000 0.903 220 Q HN 0.486 nan 8.270 nan 0.000 0.433 221 V N 0.926 120.856 119.914 0.028 0.000 2.358 221 V HA -0.265 3.856 4.120 0.000 0.000 0.246 221 V C 2.250 178.365 176.094 0.034 0.000 1.047 221 V CA 1.823 64.146 62.300 0.038 0.000 1.035 221 V CB -0.896 30.955 31.823 0.047 0.000 0.658 221 V HN 0.400 nan 8.190 nan 0.000 0.452 222 A N -0.234 122.599 122.820 0.023 0.000 1.933 222 A HA -0.255 4.065 4.320 0.000 0.000 0.218 222 A C 1.972 179.543 177.584 -0.021 0.000 1.175 222 A CA 1.967 54.003 52.037 -0.001 0.000 0.628 222 A CB -0.601 18.394 19.000 -0.009 0.000 0.814 222 A HN 0.542 nan 8.150 nan 0.000 0.444 223 D N 0.179 120.576 120.400 -0.005 0.000 2.123 223 D HA -0.095 4.545 4.640 0.000 0.000 0.196 223 D C 2.235 178.559 176.300 0.041 0.000 0.992 223 D CA 1.635 55.635 54.000 0.000 0.000 0.833 223 D CB -0.422 40.377 40.800 -0.002 0.000 0.954 223 D HN 0.438 nan 8.370 nan 0.000 0.455 224 A N 0.505 123.357 122.820 0.054 0.000 1.898 224 A HA -0.103 4.217 4.320 0.000 0.000 0.216 224 A C 2.551 180.215 177.584 0.134 0.000 1.181 224 A CA 1.056 53.158 52.037 0.109 0.000 0.620 224 A CB -0.684 18.366 19.000 0.083 0.000 0.819 224 A HN 0.137 nan 8.150 nan 0.000 0.442 225 V N 0.112 120.069 119.914 0.072 0.000 2.295 225 V HA -0.293 3.827 4.120 0.000 0.000 0.246 225 V C 2.692 178.794 176.094 0.014 0.000 1.049 225 V CA 2.046 64.382 62.300 0.060 0.000 1.024 225 V CB -0.682 31.180 31.823 0.064 0.000 0.648 225 V HN 0.494 nan 8.190 nan 0.000 0.447 226 M N -0.906 118.658 119.600 -0.061 0.000 2.108 226 M HA -0.162 4.318 4.480 0.000 0.000 0.261 226 M C 2.169 178.462 176.300 -0.012 0.000 1.066 226 M CA 1.780 56.996 55.300 -0.139 0.000 1.107 226 M CB -1.452 31.039 32.600 -0.182 0.000 1.356 226 M HN 0.460 nan 8.290 nan 0.000 0.406 227 F N 1.390 121.306 119.950 -0.057 0.000 2.069 227 F HA -0.178 4.349 4.527 0.000 0.000 0.298 227 F C 2.043 177.840 175.800 -0.005 0.000 1.113 227 F CA 1.588 59.573 58.000 -0.026 0.000 1.214 227 F CB -0.546 38.446 39.000 -0.014 0.000 0.978 227 F HN 0.023 nan 8.300 nan 0.000 0.474 228 L N -0.133 121.001 121.223 -0.148 0.000 2.201 228 L HA -0.131 4.209 4.340 0.000 0.000 0.212 228 L C 2.566 179.338 176.870 -0.164 0.000 1.105 228 L CA 0.988 55.691 54.840 -0.229 0.000 0.775 228 L CB -1.015 41.029 42.059 -0.024 0.000 0.913 228 L HN 0.304 nan 8.230 nan 0.000 0.440 229 A N -0.377 122.397 122.820 -0.077 0.000 2.132 229 A HA 0.257 4.577 4.320 0.000 0.000 0.213 229 A C 1.371 178.936 177.584 -0.033 0.000 1.154 229 A CA 0.788 52.824 52.037 -0.002 0.000 0.753 229 A CB -0.386 18.701 19.000 0.146 0.000 0.826 229 A HN 0.360 nan 8.150 nan 0.000 0.469 230 G N -0.616 108.125 108.800 -0.098 0.000 2.671 230 G HA2 0.396 4.356 3.960 0.000 0.000 0.275 230 G HA3 0.396 4.356 3.960 0.000 0.000 0.275 230 G C 0.506 175.347 174.900 -0.099 0.000 1.368 230 G CA 0.307 45.360 45.100 -0.078 0.000 1.044 230 G HN 0.360 nan 8.290 nan 0.000 0.543 231 E N -0.683 119.483 120.200 -0.056 0.000 2.409 231 E HA -0.064 4.286 4.350 0.000 0.000 0.198 231 E C 0.185 176.761 176.600 -0.040 0.000 1.024 231 E CA 0.929 57.306 56.400 -0.039 0.000 0.861 231 E CB 0.071 29.763 29.700 -0.013 0.000 0.788 231 E HN 0.239 nan 8.360 nan 0.000 0.521 232 D N 0.779 121.143 120.400 -0.061 0.000 2.339 232 D HA 0.142 4.782 4.640 0.000 0.000 0.217 232 D C 0.401 176.620 176.300 -0.136 0.000 1.050 232 D CA 0.494 54.494 54.000 -0.000 0.000 0.856 232 D CB 0.966 41.874 40.800 0.181 0.000 0.922 232 D HN 0.312 nan 8.370 nan 0.000 0.518 233 A N 0.134 122.765 122.820 -0.314 0.000 2.610 233 A HA 0.169 4.489 4.320 0.000 0.000 0.290 233 A C 1.641 179.138 177.584 -0.145 0.000 1.001 233 A CA -0.169 51.642 52.037 -0.376 0.000 1.004 233 A CB -0.416 18.097 19.000 -0.812 0.000 1.220 233 A HN 0.089 nan 8.150 nan 0.000 0.507 234 T N -3.645 110.882 114.554 -0.044 0.000 2.929 234 T HA -0.162 4.188 4.350 0.000 0.000 0.271 234 T C 1.160 175.931 174.700 0.119 0.000 1.085 234 T CA 1.630 63.743 62.100 0.021 0.000 1.125 234 T CB -0.395 68.491 68.868 0.031 0.000 0.874 234 T HN 0.395 nan 8.240 nan 0.000 0.494 235 Y N 1.241 121.521 120.300 -0.033 0.000 2.555 235 Y HA 0.524 5.074 4.550 0.000 0.000 0.259 235 Y C 0.005 175.901 175.900 -0.006 0.000 1.179 235 Y CA -1.653 56.440 58.100 -0.011 0.000 1.230 235 Y CB 0.489 38.952 38.460 0.005 0.000 1.146 235 Y HN 0.008 nan 8.280 nan 0.000 0.526 236 V N 2.583 122.488 119.914 -0.015 0.000 2.385 236 V HA 0.312 4.432 4.120 0.000 0.000 0.269 236 V C -0.371 175.669 176.094 -0.089 0.000 1.043 236 V CA -0.388 61.878 62.300 -0.057 0.000 0.906 236 V CB 0.795 32.594 31.823 -0.040 0.000 0.995 236 V HN 0.248 nan 8.190 nan 0.000 0.467 237 N N 2.882 121.515 118.700 -0.112 0.000 2.406 237 N HA 0.467 5.207 4.740 0.000 0.000 0.283 237 N C 0.435 175.905 175.510 -0.067 0.000 1.074 237 N CA 0.449 53.448 53.050 -0.086 0.000 0.916 237 N CB 2.184 40.606 38.487 -0.107 0.000 1.639 237 N HN 0.821 nan 8.380 nan 0.000 0.485 238 G N 0.738 109.518 108.800 -0.033 0.000 2.153 238 G HA2 -0.121 3.839 3.960 0.000 0.000 0.252 238 G HA3 -0.121 3.839 3.960 0.000 0.000 0.252 238 G C 0.096 174.988 174.900 -0.014 0.000 0.994 238 G CA 0.552 45.640 45.100 -0.019 0.000 0.698 238 G HN 0.862 nan 8.290 nan 0.000 0.521 239 A N -0.570 122.244 122.820 -0.009 0.000 2.295 239 A HA 0.980 5.300 4.320 0.000 0.000 0.318 239 A C 0.428 178.025 177.584 0.021 0.000 1.134 239 A CA 0.439 52.481 52.037 0.008 0.000 0.827 239 A CB 1.463 20.474 19.000 0.019 0.000 1.136 239 A HN 2.026 nan 8.150 nan 0.000 0.493 240 A N 1.514 124.351 122.820 0.027 0.000 2.273 240 A HA 0.584 4.904 4.320 0.000 0.000 0.315 240 A C -0.585 177.028 177.584 0.048 0.000 1.256 240 A CA -0.346 51.710 52.037 0.032 0.000 0.851 240 A CB 0.302 19.314 19.000 0.021 0.000 1.172 240 A HN 1.104 nan 8.150 nan 0.000 0.508 241 L N 4.776 126.037 121.223 0.063 0.000 2.259 241 L HA 0.466 4.806 4.340 0.000 0.000 0.288 241 L C -0.927 175.979 176.870 0.060 0.000 1.051 241 L CA -0.538 54.348 54.840 0.076 0.000 0.824 241 L CB 0.768 42.897 42.059 0.117 0.000 1.206 241 L HN 0.437 nan 8.230 nan 0.000 0.429 242 V N 6.846 126.792 119.914 0.053 0.000 2.461 242 V HA 0.236 4.356 4.120 0.000 0.000 0.275 242 V C 0.365 176.490 176.094 0.051 0.000 1.047 242 V CA -0.069 62.264 62.300 0.055 0.000 0.955 242 V CB 1.345 33.205 31.823 0.060 0.000 0.988 242 V HN 0.794 nan 8.190 nan 0.000 0.471 243 M N 6.063 125.695 119.600 0.054 0.000 1.960 243 M HA 0.369 4.849 4.480 0.000 0.000 0.271 243 M C -0.862 175.470 176.300 0.054 0.000 0.862 243 M CA -0.359 54.968 55.300 0.045 0.000 0.854 243 M CB 0.685 33.308 32.600 0.039 0.000 1.575 243 M HN 0.850 nan 8.290 nan 0.000 0.375 244 D N 1.359 121.801 120.400 0.069 0.000 2.651 244 D HA 0.184 4.824 4.640 0.000 0.000 0.280 244 D C 0.793 177.159 176.300 0.110 0.000 1.496 244 D CA 0.297 54.349 54.000 0.087 0.000 0.792 244 D CB -0.096 40.785 40.800 0.135 0.000 1.144 244 D HN 0.757 nan 8.370 nan 0.000 0.470 245 G N 0.699 109.545 108.800 0.077 0.000 2.283 245 G HA2 -0.014 3.946 3.960 0.000 0.000 0.280 245 G HA3 -0.014 3.946 3.960 0.000 0.000 0.280 245 G C 1.117 176.073 174.900 0.093 0.000 1.029 245 G CA 0.981 46.125 45.100 0.073 0.000 0.840 245 G HN 1.509 nan 8.290 nan 0.000 0.505 246 A N -3.045 119.836 122.820 0.101 0.000 3.201 246 A HA -0.287 4.033 4.320 0.000 0.000 0.260 246 A C 1.336 178.995 177.584 0.125 0.000 1.222 246 A CA 1.898 53.990 52.037 0.091 0.000 1.124 246 A CB -2.132 16.899 19.000 0.053 0.000 1.155 246 A HN 1.998 nan 8.150 nan 0.000 0.924 247 Y N 1.838 122.164 120.300 0.044 0.000 2.139 247 Y HA -0.261 4.289 4.550 0.000 0.000 0.282 247 Y C 2.614 178.553 175.900 0.064 0.000 1.179 247 Y CA 3.459 61.594 58.100 0.059 0.000 1.161 247 Y CB -0.284 38.227 38.460 0.084 0.000 0.970 247 Y HN 0.813 nan 8.280 nan 0.000 0.511 248 T N -2.283 112.411 114.554 0.234 0.000 3.129 248 T HA 0.261 4.611 4.350 0.000 0.000 0.251 248 T C 1.658 176.382 174.700 0.040 0.000 1.117 248 T CA 0.392 62.564 62.100 0.121 0.000 1.034 248 T CB -0.261 68.706 68.868 0.165 0.000 0.968 248 T HN 0.364 nan 8.240 nan 0.000 0.526 249 A N 0.473 123.312 122.820 0.031 0.000 2.169 249 A HA 0.540 4.860 4.320 0.000 0.000 0.212 249 A C 0.953 178.531 177.584 -0.010 0.000 1.153 249 A CA -0.120 51.926 52.037 0.015 0.000 0.756 249 A CB -0.251 18.764 19.000 0.024 0.000 0.813 249 A HN 0.676 nan 8.150 nan 0.000 0.471 250 I N 0.000 120.545 120.570 -0.041 0.000 2.984 250 I HA 0.000 4.170 4.170 0.000 0.000 0.288 250 I CA 0.000 61.267 61.300 -0.054 0.000 1.566 250 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494