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 2ofo_1_A DATA FIRST_RESID 5 DATA SEQUENCE APDREKALEL AMAQIDKNFG KGSVMRLGEE VRQPISVIPT GSISLDVALG DATA SEQUENCE IGGLPRGRVI EIYGPESSGK TTVALHAVAN AQAAGGIAAF IDAEHALDPE DATA SEQUENCE YAKKLGVDTD SLLVSQPDTG EQALEIADML VRSGALDIIV IDSVAALVPR DATA SEQUENCE AEIEGEMGDS HVGLQARLMS QALRKMTGAL NNSGTTAIFI NQLREKIGVM DATA SEQUENCE FGSPETTTGG KALKFYASVR LDVRRIETLK DGTDAVGNRT RVKVVKNKVS DATA SEQUENCE PPFKQAEFDI LYGQGISREG SLIDMGVEHG FIRKSGSWFT YEGEQLGQGK DATA SEQUENCE ENARKFLLEN TDVANEIEKK IKEKLGIG 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.589 177.584 0.008 0.000 1.274 5 A CA 0.000 52.041 52.037 0.007 0.000 0.836 5 A CB 0.000 19.004 19.000 0.007 0.000 0.831 6 P HA -0.037 nan 4.420 nan 0.000 0.218 6 P C 0.841 178.146 177.300 0.008 0.000 1.152 6 P CA 1.803 64.908 63.100 0.008 0.000 0.826 6 P CB -0.015 31.690 31.700 0.007 0.000 0.790 7 D N 0.239 120.644 120.400 0.008 0.000 2.123 7 D HA -0.197 4.441 4.640 -0.004 0.000 0.196 7 D C 2.295 178.600 176.300 0.009 0.000 0.992 7 D CA 1.078 55.083 54.000 0.008 0.000 0.833 7 D CB -0.369 40.435 40.800 0.007 0.000 0.954 7 D HN -0.017 nan 8.370 nan 0.000 0.455 8 R N 0.083 120.588 120.500 0.009 0.000 2.061 8 R HA -0.117 4.220 4.340 -0.004 0.000 0.230 8 R C 1.987 178.294 176.300 0.011 0.000 1.140 8 R CA 1.517 57.623 56.100 0.010 0.000 0.940 8 R CB -0.281 30.025 30.300 0.009 0.000 0.839 8 R HN 0.048 nan 8.270 nan 0.000 0.429 9 E N 0.094 120.301 120.200 0.011 0.000 2.409 9 E HA -0.100 4.248 4.350 -0.004 0.000 0.198 9 E C 1.940 178.548 176.600 0.013 0.000 1.024 9 E CA 1.492 57.900 56.400 0.013 0.000 0.861 9 E CB 0.210 29.918 29.700 0.013 0.000 0.788 9 E HN 0.438 nan 8.360 nan 0.000 0.521 10 K N 0.065 120.472 120.400 0.012 0.000 2.044 10 K HA 0.167 4.484 4.320 -0.004 0.000 0.204 10 K C 2.159 178.767 176.600 0.013 0.000 1.049 10 K CA 1.143 57.437 56.287 0.012 0.000 0.945 10 K CB -0.942 31.564 32.500 0.010 0.000 0.724 10 K HN 0.220 nan 8.250 nan 0.000 0.440 11 A N 0.390 123.217 122.820 0.013 0.000 1.968 11 A HA 0.169 4.487 4.320 -0.004 0.000 0.217 11 A C 2.319 179.913 177.584 0.017 0.000 1.169 11 A CA 1.496 53.541 52.037 0.014 0.000 0.638 11 A CB -0.306 18.702 19.000 0.013 0.000 0.812 11 A HN 0.467 nan 8.150 nan 0.000 0.446 12 L N 0.133 121.366 121.223 0.017 0.000 2.056 12 L HA -0.087 4.251 4.340 -0.004 0.000 0.207 12 L C 2.054 178.938 176.870 0.022 0.000 1.078 12 L CA 2.259 57.111 54.840 0.020 0.000 0.749 12 L CB -0.719 41.351 42.059 0.019 0.000 0.901 12 L HN 0.488 nan 8.230 nan 0.000 0.433 13 E N -0.659 119.553 120.200 0.020 0.000 2.153 13 E HA -0.201 4.147 4.350 -0.004 0.000 0.194 13 E C 2.248 178.861 176.600 0.021 0.000 0.988 13 E CA 1.293 57.705 56.400 0.020 0.000 0.811 13 E CB -0.148 29.562 29.700 0.017 0.000 0.746 13 E HN 0.524 nan 8.360 nan 0.000 0.466 14 L N 0.388 121.622 121.223 0.019 0.000 2.027 14 L HA -0.184 4.153 4.340 -0.004 0.000 0.206 14 L C 2.609 179.493 176.870 0.024 0.000 1.074 14 L CA 0.958 55.809 54.840 0.018 0.000 0.745 14 L CB -0.601 41.468 42.059 0.015 0.000 0.898 14 L HN 0.130 nan 8.230 nan 0.000 0.433 15 A N 0.482 123.319 122.820 0.027 0.000 1.848 15 A HA -0.317 4.000 4.320 -0.004 0.000 0.217 15 A C 2.295 179.906 177.584 0.045 0.000 1.220 15 A CA 2.352 54.410 52.037 0.036 0.000 0.645 15 A CB -0.822 18.199 19.000 0.034 0.000 0.842 15 A HN 0.336 nan 8.150 nan 0.000 0.451 16 M N -0.639 118.986 119.600 0.042 0.000 2.147 16 M HA -0.342 4.136 4.480 -0.004 0.000 0.253 16 M C 2.490 178.820 176.300 0.050 0.000 1.075 16 M CA 2.039 57.368 55.300 0.048 0.000 1.085 16 M CB -0.883 31.740 32.600 0.039 0.000 1.305 16 M HN 0.560 nan 8.290 nan 0.000 0.409 17 A N 0.053 122.895 122.820 0.036 0.000 1.870 17 A HA -0.287 4.030 4.320 -0.004 0.000 0.219 17 A C 2.055 179.656 177.584 0.028 0.000 1.224 17 A CA 2.213 54.267 52.037 0.029 0.000 0.650 17 A CB -1.096 17.916 19.000 0.020 0.000 0.836 17 A HN 0.623 nan 8.150 nan 0.000 0.454 18 Q N -0.740 119.076 119.800 0.026 0.000 2.112 18 Q HA -0.186 4.151 4.340 -0.004 0.000 0.206 18 Q C 2.238 178.255 176.000 0.028 0.000 0.987 18 Q CA 1.765 57.576 55.803 0.014 0.000 0.858 18 Q CB -0.416 28.331 28.738 0.015 0.000 0.905 18 Q HN 0.823 nan 8.270 nan 0.000 0.420 19 I N 0.779 121.406 120.570 0.095 0.000 2.127 19 I HA -0.286 3.881 4.170 -0.004 0.000 0.241 19 I C 1.702 177.937 176.117 0.196 0.000 1.075 19 I CA 1.371 62.803 61.300 0.220 0.000 1.334 19 I CB -0.459 37.666 38.000 0.208 0.000 1.040 19 I HN 0.089 nan 8.210 nan 0.000 0.405 20 D N 1.175 121.643 120.400 0.113 0.000 2.123 20 D HA -0.166 4.471 4.640 -0.004 0.000 0.196 20 D C 2.176 178.500 176.300 0.040 0.000 0.992 20 D CA 1.254 55.304 54.000 0.084 0.000 0.833 20 D CB -0.144 40.688 40.800 0.054 0.000 0.954 20 D HN 0.251 nan 8.370 nan 0.000 0.455 21 K N -0.061 120.342 120.400 0.005 0.000 2.209 21 K HA -0.054 4.264 4.320 -0.004 0.000 0.204 21 K C 1.199 177.736 176.600 -0.104 0.000 1.048 21 K CA 0.866 57.131 56.287 -0.036 0.000 0.940 21 K CB 0.084 32.563 32.500 -0.036 0.000 0.729 21 K HN 0.175 nan 8.250 nan 0.000 0.451 22 N N -0.756 117.825 118.700 -0.199 0.000 2.407 22 N HA 0.047 4.784 4.740 -0.004 0.000 0.182 22 N C 0.732 175.894 175.510 -0.580 0.000 1.079 22 N CA 0.650 53.430 53.050 -0.451 0.000 0.882 22 N CB 0.410 38.474 38.487 -0.705 0.000 1.106 22 N HN 0.079 nan 8.380 nan 0.000 0.461 23 F N 0.636 120.588 119.950 0.004 0.000 2.661 23 F HA 0.465 4.990 4.527 -0.003 0.000 0.306 23 F C 1.289 177.094 175.800 0.008 0.000 1.094 23 F CA -0.194 57.808 58.000 0.003 0.000 1.254 23 F CB 0.481 39.482 39.000 0.001 0.000 1.040 23 F HN -0.063 nan 8.300 nan 0.000 0.562 24 G N 0.299 109.169 108.800 0.117 0.000 2.555 24 G HA2 -0.128 3.830 3.960 -0.004 0.000 0.686 24 G HA3 -0.128 3.830 3.960 -0.004 0.000 0.686 24 G C 0.332 175.280 174.900 0.081 0.000 1.275 24 G CA -0.896 44.255 45.100 0.086 0.000 0.871 24 G HN -0.146 nan 8.290 nan 0.000 0.603 25 K N 0.553 120.986 120.400 0.056 0.000 1.975 25 K HA -0.009 4.309 4.320 -0.004 0.000 0.224 25 K C 2.432 179.062 176.600 0.051 0.000 1.038 25 K CA 1.633 57.947 56.287 0.047 0.000 1.009 25 K CB -1.130 31.390 32.500 0.034 0.000 0.750 25 K HN 1.387 nan 8.250 nan 0.000 0.445 26 G N 1.517 110.342 108.800 0.041 0.000 3.297 26 G HA2 -0.023 3.934 3.960 -0.004 0.000 0.225 26 G HA3 -0.023 3.934 3.960 -0.004 0.000 0.225 26 G C 0.674 175.597 174.900 0.038 0.000 1.171 26 G CA 0.135 45.255 45.100 0.033 0.000 1.652 26 G HN 0.174 nan 8.290 nan 0.000 0.564 27 S N -1.162 114.574 115.700 0.060 0.000 2.527 27 S HA 0.167 4.635 4.470 -0.004 0.000 0.222 27 S C 0.524 175.147 174.600 0.038 0.000 0.985 27 S CA 0.178 58.413 58.200 0.060 0.000 0.921 27 S CB 0.441 63.716 63.200 0.124 0.000 0.772 27 S HN 0.228 nan 8.310 nan 0.000 0.529 28 V N 1.726 121.665 119.914 0.043 0.000 2.817 28 V HA 0.541 4.659 4.120 -0.004 0.000 0.303 28 V C -0.763 175.352 176.094 0.035 0.000 1.151 28 V CA -0.615 61.707 62.300 0.036 0.000 0.929 28 V CB 1.775 33.624 31.823 0.043 0.000 1.030 28 V HN 0.186 nan 8.190 nan 0.000 0.427 29 M N 3.086 122.707 119.600 0.034 0.000 2.569 29 M HA 0.619 5.097 4.480 -0.004 0.000 0.279 29 M C -1.013 175.312 176.300 0.042 0.000 1.253 29 M CA -0.721 54.599 55.300 0.033 0.000 0.867 29 M CB 3.521 36.136 32.600 0.025 0.000 1.727 29 M HN 0.524 nan 8.290 nan 0.000 0.467 30 R N 1.070 121.594 120.500 0.040 0.000 2.255 30 R HA 0.447 4.785 4.340 -0.004 0.000 0.326 30 R C 0.790 177.121 176.300 0.051 0.000 0.986 30 R CA -0.418 55.708 56.100 0.044 0.000 0.847 30 R CB 1.044 31.365 30.300 0.036 0.000 1.111 30 R HN 0.684 nan 8.270 nan 0.000 0.452 31 L N 1.678 122.943 121.223 0.070 0.000 2.357 31 L HA -0.211 4.127 4.340 -0.004 0.000 0.220 31 L C 1.946 178.854 176.870 0.063 0.000 1.123 31 L CA 1.597 56.488 54.840 0.085 0.000 0.782 31 L CB -0.339 41.790 42.059 0.117 0.000 0.910 31 L HN 0.902 nan 8.230 nan 0.000 0.442 32 G N -1.104 107.726 108.800 0.050 0.000 2.777 32 G HA2 -0.010 3.948 3.960 -0.004 0.000 0.211 32 G HA3 -0.010 3.948 3.960 -0.004 0.000 0.211 32 G C 0.583 175.505 174.900 0.036 0.000 1.149 32 G CA -0.331 44.794 45.100 0.041 0.000 0.785 32 G HN 0.336 nan 8.290 nan 0.000 0.536 33 E N 0.496 120.716 120.200 0.034 0.000 2.461 33 E HA 0.116 4.464 4.350 -0.004 0.000 0.263 33 E C -0.365 176.252 176.600 0.028 0.000 1.143 33 E CA 0.584 57.002 56.400 0.029 0.000 0.994 33 E CB 0.392 30.108 29.700 0.027 0.000 0.973 33 E HN 0.112 nan 8.360 nan 0.000 0.457 34 E N 1.327 121.542 120.200 0.025 0.000 2.402 34 E HA 0.179 4.526 4.350 -0.004 0.000 0.244 34 E C -1.131 175.482 176.600 0.021 0.000 0.945 34 E CA -0.367 56.048 56.400 0.025 0.000 0.774 34 E CB 1.718 31.434 29.700 0.027 0.000 1.296 34 E HN 0.138 nan 8.360 nan 0.000 0.414 35 V N 2.238 122.162 119.914 0.017 0.000 2.811 35 V HA 0.124 4.242 4.120 -0.004 0.000 0.302 35 V C 1.141 177.244 176.094 0.013 0.000 1.063 35 V CA 0.378 62.687 62.300 0.015 0.000 1.088 35 V CB 0.782 32.612 31.823 0.012 0.000 0.982 35 V HN 0.811 nan 8.190 nan 0.000 0.485 36 R N 4.691 125.199 120.500 0.014 0.000 3.776 36 R HA -0.009 4.328 4.340 -0.004 0.000 0.171 36 R C 0.629 176.935 176.300 0.010 0.000 1.697 36 R CA 0.798 56.906 56.100 0.012 0.000 1.159 36 R CB -1.668 28.640 30.300 0.013 0.000 1.238 36 R HN 0.920 nan 8.270 nan 0.000 0.656 37 Q N 2.402 122.207 119.800 0.009 0.000 2.859 37 Q HA -0.012 4.326 4.340 -0.004 0.000 0.364 37 Q C -1.472 174.531 176.000 0.005 0.000 1.067 37 Q CA 0.027 55.834 55.803 0.006 0.000 1.162 37 Q CB 0.578 29.320 28.738 0.006 0.000 1.023 37 Q HN 0.617 nan 8.270 nan 0.000 0.415 38 P HA 0.099 nan 4.420 nan 0.000 0.276 38 P C -0.002 177.298 177.300 -0.001 0.000 1.261 38 P CA -0.358 62.744 63.100 0.002 0.000 0.800 38 P CB 0.604 32.306 31.700 0.003 0.000 1.066 39 I N -1.472 119.098 120.570 -0.001 0.000 2.480 39 I HA 0.020 4.187 4.170 -0.004 0.000 0.251 39 I C 1.038 177.151 176.117 -0.006 0.000 1.124 39 I CA 0.392 61.690 61.300 -0.003 0.000 1.444 39 I CB -1.663 36.336 38.000 -0.002 0.000 1.098 39 I HN 0.223 nan 8.210 nan 0.000 0.428 40 S N 0.901 116.598 115.700 -0.005 0.000 2.451 40 S HA 0.826 5.293 4.470 -0.004 0.000 0.301 40 S C -0.469 174.127 174.600 -0.007 0.000 1.116 40 S CA -0.565 57.631 58.200 -0.007 0.000 1.093 40 S CB 2.052 65.250 63.200 -0.005 0.000 1.017 40 S HN 0.210 nan 8.310 nan 0.000 0.482 41 V N 2.663 122.570 119.914 -0.012 0.000 3.230 41 V HA 0.575 4.693 4.120 -0.004 0.000 0.302 41 V C -1.819 174.264 176.094 -0.018 0.000 1.421 41 V CA -1.182 61.110 62.300 -0.013 0.000 1.065 41 V CB 2.166 33.980 31.823 -0.016 0.000 1.097 41 V HN 1.001 nan 8.190 nan 0.000 0.460 42 I N 3.350 123.908 120.570 -0.020 0.000 2.420 42 I HA 0.389 4.557 4.170 -0.004 0.000 0.282 42 I C -2.584 173.513 176.117 -0.034 0.000 1.019 42 I CA -1.858 59.428 61.300 -0.024 0.000 1.130 42 I CB 2.008 39.997 38.000 -0.017 0.000 1.262 42 I HN 0.438 nan 8.210 nan 0.000 0.454 43 P HA -0.010 nan 4.420 nan 0.000 0.266 43 P C 0.967 178.220 177.300 -0.078 0.000 1.195 43 P CA 0.209 63.268 63.100 -0.069 0.000 0.768 43 P CB 0.612 32.266 31.700 -0.077 0.000 0.838 44 T N -0.723 113.766 114.554 -0.109 0.000 3.081 44 T HA 0.224 4.572 4.350 -0.004 0.000 0.255 44 T C 1.343 175.901 174.700 -0.237 0.000 1.113 44 T CA 0.660 62.683 62.100 -0.129 0.000 1.082 44 T CB -0.555 68.233 68.868 -0.133 0.000 0.939 44 T HN 0.610 nan 8.240 nan 0.000 0.506 45 G N 0.308 108.936 108.800 -0.287 0.000 2.195 45 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.224 45 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.224 45 G C 0.130 174.741 174.900 -0.483 0.000 0.990 45 G CA 0.082 44.913 45.100 -0.447 0.000 0.639 45 G HN 1.045 nan 8.290 nan 0.000 0.514 46 S N -0.249 115.187 115.700 -0.440 0.000 2.779 46 S HA 0.563 5.031 4.470 -0.004 0.000 0.293 46 S C 1.104 175.559 174.600 -0.242 0.000 1.150 46 S CA 0.099 58.046 58.200 -0.422 0.000 1.057 46 S CB 1.026 63.770 63.200 -0.759 0.000 1.021 46 S HN 0.921 nan 8.310 nan 0.000 0.485 47 I N 5.264 125.726 120.570 -0.180 0.000 2.248 47 I HA -0.144 4.023 4.170 -0.004 0.000 0.248 47 I C 2.125 178.189 176.117 -0.088 0.000 1.107 47 I CA 1.997 63.217 61.300 -0.135 0.000 1.373 47 I CB -0.365 37.549 38.000 -0.142 0.000 1.055 47 I HN 0.727 nan 8.210 nan 0.000 0.418 48 S N 0.280 115.950 115.700 -0.049 0.000 2.353 48 S HA -0.213 4.255 4.470 -0.004 0.000 0.222 48 S C 1.862 176.487 174.600 0.043 0.000 1.035 48 S CA 1.805 60.022 58.200 0.029 0.000 1.025 48 S CB -0.756 62.519 63.200 0.126 0.000 0.902 48 S HN 0.489 nan 8.310 nan 0.000 0.440 49 L N 2.352 123.597 121.223 0.037 0.000 2.027 49 L HA -0.085 4.253 4.340 -0.004 0.000 0.206 49 L C 1.791 178.653 176.870 -0.014 0.000 1.074 49 L CA 1.821 56.686 54.840 0.041 0.000 0.745 49 L CB -0.929 41.137 42.059 0.012 0.000 0.898 49 L HN 0.147 nan 8.230 nan 0.000 0.433 50 D N -0.818 119.546 120.400 -0.060 0.000 2.126 50 D HA -0.235 4.403 4.640 -0.004 0.000 0.190 50 D C 2.269 178.547 176.300 -0.035 0.000 1.001 50 D CA 2.074 56.039 54.000 -0.059 0.000 0.841 50 D CB -0.297 40.452 40.800 -0.085 0.000 0.949 50 D HN 0.367 nan 8.370 nan 0.000 0.446 51 V N 1.008 120.903 119.914 -0.031 0.000 2.379 51 V HA -0.108 4.010 4.120 -0.004 0.000 0.245 51 V C 2.255 178.354 176.094 0.009 0.000 1.044 51 V CA 2.085 64.377 62.300 -0.013 0.000 1.036 51 V CB -0.399 31.415 31.823 -0.016 0.000 0.664 51 V HN 0.181 nan 8.190 nan 0.000 0.453 52 A N -0.252 122.579 122.820 0.019 0.000 2.076 52 A HA -0.129 4.189 4.320 -0.004 0.000 0.220 52 A C 2.082 179.674 177.584 0.014 0.000 1.160 52 A CA 2.091 54.146 52.037 0.030 0.000 0.653 52 A CB -0.637 18.390 19.000 0.045 0.000 0.801 52 A HN 0.625 nan 8.150 nan 0.000 0.455 53 L N -1.865 119.359 121.223 0.002 0.000 2.492 53 L HA 0.151 4.489 4.340 -0.004 0.000 0.223 53 L C 2.019 178.884 176.870 -0.008 0.000 1.132 53 L CA 0.684 55.520 54.840 -0.008 0.000 0.850 53 L CB -0.101 41.950 42.059 -0.013 0.000 0.966 53 L HN 0.575 nan 8.230 nan 0.000 0.454 54 G N 1.076 109.875 108.800 -0.001 0.000 2.304 54 G HA2 -0.338 3.619 3.960 -0.004 0.000 0.252 54 G HA3 -0.338 3.619 3.960 -0.004 0.000 0.252 54 G C 0.828 175.728 174.900 -0.000 0.000 1.014 54 G CA 0.552 45.653 45.100 0.003 0.000 0.619 54 G HN 0.493 nan 8.290 nan 0.000 0.525 55 I N -3.002 117.564 120.570 -0.007 0.000 3.833 55 I HA 0.602 4.770 4.170 -0.004 0.000 0.328 55 I C 1.484 177.592 176.117 -0.016 0.000 1.554 55 I CA 0.389 61.684 61.300 -0.008 0.000 1.116 55 I CB 0.314 38.310 38.000 -0.006 0.000 1.182 55 I HN 1.132 nan 8.210 nan 0.000 0.459 56 G N 0.997 109.784 108.800 -0.022 0.000 2.175 56 G HA2 -0.115 3.843 3.960 -0.004 0.000 0.265 56 G HA3 -0.115 3.843 3.960 -0.004 0.000 0.265 56 G C 0.400 175.276 174.900 -0.041 0.000 0.979 56 G CA 0.184 45.263 45.100 -0.035 0.000 0.663 56 G HN 1.219 nan 8.290 nan 0.000 0.533 57 G N -1.793 106.987 108.800 -0.034 0.000 2.341 57 G HA2 0.546 4.503 3.960 -0.004 0.000 0.299 57 G HA3 0.546 4.503 3.960 -0.004 0.000 0.299 57 G C -0.973 173.912 174.900 -0.024 0.000 1.274 57 G CA -0.595 44.483 45.100 -0.036 0.000 0.853 57 G HN 0.755 nan 8.290 nan 0.000 0.493 58 L N 2.255 123.466 121.223 -0.021 0.000 2.334 58 L HA 0.438 4.776 4.340 -0.004 0.000 0.277 58 L C -1.766 175.100 176.870 -0.006 0.000 1.075 58 L CA -1.766 53.067 54.840 -0.011 0.000 0.804 58 L CB 1.873 43.928 42.059 -0.008 0.000 1.174 58 L HN 0.316 nan 8.230 nan 0.000 0.438 59 P HA 0.151 nan 4.420 nan 0.000 0.275 59 P C -0.997 176.308 177.300 0.008 0.000 1.227 59 P CA -0.337 62.766 63.100 0.005 0.000 0.781 59 P CB 0.831 32.537 31.700 0.010 0.000 0.906 60 R N 0.967 121.471 120.500 0.007 0.000 2.459 60 R HA 0.488 4.826 4.340 -0.004 0.000 0.281 60 R C 1.220 177.529 176.300 0.015 0.000 1.050 60 R CA 0.466 56.571 56.100 0.008 0.000 1.055 60 R CB 0.228 30.531 30.300 0.004 0.000 1.045 60 R HN 0.818 nan 8.270 nan 0.000 0.495 61 G N 1.660 110.470 108.800 0.017 0.000 2.143 61 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.248 61 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.248 61 G C -0.184 174.739 174.900 0.037 0.000 0.991 61 G CA 0.007 45.122 45.100 0.024 0.000 0.689 61 G HN 0.487 nan 8.290 nan 0.000 0.522 62 R N -0.899 119.626 120.500 0.042 0.000 2.888 62 R HA 0.741 5.079 4.340 -0.004 0.000 0.266 62 R C -0.661 175.686 176.300 0.078 0.000 1.020 62 R CA -0.694 55.442 56.100 0.060 0.000 0.963 62 R CB 2.075 32.406 30.300 0.052 0.000 1.197 62 R HN 0.472 nan 8.270 nan 0.000 0.481 63 V N 2.479 122.461 119.914 0.112 0.000 2.407 63 V HA 0.381 4.498 4.120 -0.004 0.000 0.278 63 V C -0.706 175.477 176.094 0.148 0.000 1.037 63 V CA -0.601 61.800 62.300 0.168 0.000 0.900 63 V CB 0.929 32.876 31.823 0.207 0.000 0.983 63 V HN 0.512 nan 8.190 nan 0.000 0.459 64 I N 6.129 126.790 120.570 0.152 0.000 2.404 64 I HA 0.497 4.665 4.170 -0.004 0.000 0.293 64 I C 0.064 176.279 176.117 0.163 0.000 0.992 64 I CA 0.085 61.453 61.300 0.112 0.000 1.149 64 I CB 1.760 39.796 38.000 0.060 0.000 1.315 64 I HN 0.680 nan 8.210 nan 0.000 0.446 65 E N 6.819 127.097 120.200 0.131 0.000 2.158 65 E HA 0.569 4.917 4.350 -0.004 0.000 0.271 65 E C -1.372 175.286 176.600 0.095 0.000 0.911 65 E CA -0.537 55.959 56.400 0.160 0.000 0.767 65 E CB 1.296 31.090 29.700 0.156 0.000 1.120 65 E HN 0.458 nan 8.360 nan 0.000 0.405 66 I N 5.803 126.430 120.570 0.095 0.000 2.410 66 I HA 0.298 4.466 4.170 -0.004 0.000 0.286 66 I C -0.981 175.170 176.117 0.057 0.000 1.009 66 I CA -0.966 60.333 61.300 -0.002 0.000 1.111 66 I CB 0.722 38.728 38.000 0.010 0.000 1.262 66 I HN 0.446 nan 8.210 nan 0.000 0.443 67 Y N 4.220 124.542 120.300 0.036 0.000 2.605 67 Y HA 1.005 5.554 4.550 -0.001 0.000 0.343 67 Y C -0.198 175.716 175.900 0.024 0.000 1.036 67 Y CA -1.485 56.632 58.100 0.028 0.000 1.065 67 Y CB 1.890 40.359 38.460 0.016 0.000 1.288 67 Y HN 0.668 nan 8.280 nan 0.000 0.481 68 G N 0.661 109.647 108.800 0.310 0.000 2.328 68 G HA2 0.423 4.381 3.960 -0.004 0.000 0.299 68 G HA3 0.423 4.381 3.960 -0.004 0.000 0.299 68 G C -3.589 171.390 174.900 0.131 0.000 1.435 68 G CA -1.289 43.930 45.100 0.197 0.000 0.865 68 G HN 0.519 nan 8.290 nan 0.000 0.601 69 P HA 0.243 nan 4.420 nan 0.000 0.271 69 P C -0.026 177.304 177.300 0.051 0.000 1.244 69 P CA -0.182 62.954 63.100 0.060 0.000 0.793 69 P CB 0.371 32.098 31.700 0.045 0.000 0.984 70 E N 0.073 120.298 120.200 0.042 0.000 2.415 70 E HA 0.098 4.446 4.350 -0.004 0.000 0.262 70 E C 0.045 176.667 176.600 0.036 0.000 1.038 70 E CA 0.150 56.574 56.400 0.039 0.000 0.921 70 E CB -0.301 29.418 29.700 0.032 0.000 0.950 70 E HN 0.300 nan 8.360 nan 0.000 0.438 71 S N 0.347 116.070 115.700 0.037 0.000 3.748 71 S HA -0.182 4.285 4.470 -0.004 0.000 0.329 71 S C 0.764 175.380 174.600 0.027 0.000 1.104 71 S CA 0.920 59.142 58.200 0.037 0.000 0.954 71 S CB -1.739 61.487 63.200 0.043 0.000 0.910 71 S HN 0.738 nan 8.310 nan 0.000 0.494 72 S N -0.493 115.224 115.700 0.028 0.000 2.512 72 S HA 0.516 4.983 4.470 -0.004 0.000 0.216 72 S C 1.437 176.047 174.600 0.017 0.000 1.006 72 S CA 0.683 58.890 58.200 0.012 0.000 0.915 72 S CB 0.900 64.109 63.200 0.015 0.000 0.824 72 S HN 2.098 nan 8.310 nan 0.000 0.497 73 G N 1.350 110.177 108.800 0.044 0.000 2.138 73 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.193 73 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.193 73 G C 0.600 175.566 174.900 0.110 0.000 0.998 73 G CA 0.226 45.375 45.100 0.083 0.000 0.668 73 G HN 0.442 nan 8.290 nan 0.000 0.516 74 K N 0.539 120.989 120.400 0.083 0.000 1.978 74 K HA -0.073 4.245 4.320 -0.004 0.000 0.214 74 K C 2.924 179.584 176.600 0.100 0.000 1.049 74 K CA 2.587 58.922 56.287 0.081 0.000 0.939 74 K CB -0.672 31.869 32.500 0.067 0.000 0.721 74 K HN 0.613 nan 8.250 nan 0.000 0.441 75 T N -1.387 113.233 114.554 0.110 0.000 2.759 75 T HA -0.184 4.164 4.350 -0.004 0.000 0.269 75 T C 2.006 176.792 174.700 0.145 0.000 1.042 75 T CA 1.996 64.178 62.100 0.137 0.000 1.140 75 T CB -0.957 68.010 68.868 0.165 0.000 0.864 75 T HN 0.114 nan 8.240 nan 0.000 0.455 76 T N 1.692 116.348 114.554 0.169 0.000 2.720 76 T HA -0.059 4.289 4.350 -0.004 0.000 0.268 76 T C 2.126 176.909 174.700 0.138 0.000 1.037 76 T CA 1.333 63.532 62.100 0.165 0.000 1.144 76 T CB -0.648 68.369 68.868 0.248 0.000 0.864 76 T HN 0.290 nan 8.240 nan 0.000 0.444 77 V N 1.670 121.691 119.914 0.177 0.000 2.295 77 V HA -0.184 3.933 4.120 -0.004 0.000 0.246 77 V C 2.884 179.042 176.094 0.107 0.000 1.049 77 V CA 1.794 64.190 62.300 0.161 0.000 1.024 77 V CB -1.197 30.711 31.823 0.141 0.000 0.648 77 V HN 0.537 nan 8.190 nan 0.000 0.447 78 A N -0.554 122.316 122.820 0.082 0.000 1.933 78 A HA -0.129 4.189 4.320 -0.004 0.000 0.218 78 A C 2.234 179.849 177.584 0.053 0.000 1.175 78 A CA 1.609 53.680 52.037 0.057 0.000 0.628 78 A CB -0.493 18.537 19.000 0.050 0.000 0.814 78 A HN 0.489 nan 8.150 nan 0.000 0.444 79 L N -1.312 119.931 121.223 0.033 0.000 2.017 79 L HA -0.200 4.137 4.340 -0.004 0.000 0.208 79 L C 2.723 179.533 176.870 -0.099 0.000 1.073 79 L CA 1.459 56.275 54.840 -0.040 0.000 0.745 79 L CB -0.839 41.147 42.059 -0.121 0.000 0.894 79 L HN 0.494 nan 8.230 nan 0.000 0.432 80 H N -0.213 118.831 119.070 -0.043 0.000 2.290 80 H HA -0.158 4.396 4.556 -0.004 0.000 0.298 80 H C 2.284 177.578 175.328 -0.057 0.000 1.087 80 H CA 1.564 57.568 56.048 -0.074 0.000 1.291 80 H CB -0.299 29.401 29.762 -0.103 0.000 1.369 80 H HN 0.359 nan 8.280 nan 0.000 0.492 81 A N 0.807 123.680 122.820 0.087 0.000 1.940 81 A HA -0.200 4.118 4.320 -0.004 0.000 0.221 81 A C 2.899 180.494 177.584 0.017 0.000 1.190 81 A CA 2.355 54.411 52.037 0.031 0.000 0.647 81 A CB -1.012 18.000 19.000 0.019 0.000 0.821 81 A HN 0.238 nan 8.150 nan 0.000 0.457 82 V N -0.451 119.474 119.914 0.018 0.000 2.270 82 V HA -0.195 3.923 4.120 -0.004 0.000 0.245 82 V C 3.053 179.146 176.094 -0.001 0.000 1.043 82 V CA 1.891 64.199 62.300 0.013 0.000 1.014 82 V CB -1.504 30.339 31.823 0.033 0.000 0.645 82 V HN 0.650 nan 8.190 nan 0.000 0.447 83 A N 0.475 123.287 122.820 -0.014 0.000 1.873 83 A HA -0.308 4.010 4.320 -0.004 0.000 0.218 83 A C 2.152 179.731 177.584 -0.009 0.000 1.193 83 A CA 2.405 54.430 52.037 -0.021 0.000 0.629 83 A CB -0.869 18.113 19.000 -0.030 0.000 0.826 83 A HN 0.612 nan 8.150 nan 0.000 0.447 84 N N 0.038 118.740 118.700 0.003 0.000 2.043 84 N HA -0.173 4.565 4.740 -0.004 0.000 0.193 84 N C 2.062 177.564 175.510 -0.013 0.000 1.037 84 N CA 1.633 54.677 53.050 -0.010 0.000 0.851 84 N CB -0.498 37.980 38.487 -0.015 0.000 1.027 84 N HN 0.466 nan 8.380 nan 0.000 0.422 85 A N 1.555 124.369 122.820 -0.010 0.000 1.927 85 A HA -0.251 4.067 4.320 -0.004 0.000 0.220 85 A C 2.188 179.765 177.584 -0.011 0.000 1.185 85 A CA 1.633 53.663 52.037 -0.010 0.000 0.639 85 A CB -0.711 18.284 19.000 -0.007 0.000 0.820 85 A HN 0.438 nan 8.150 nan 0.000 0.451 86 Q N -1.008 118.785 119.800 -0.011 0.000 2.016 86 Q HA -0.089 4.249 4.340 -0.004 0.000 0.200 86 Q C 2.538 178.528 176.000 -0.016 0.000 0.978 86 Q CA 1.292 57.087 55.803 -0.013 0.000 0.833 86 Q CB -0.441 28.287 28.738 -0.016 0.000 0.895 86 Q HN 0.684 nan 8.270 nan 0.000 0.427 87 A N 1.482 124.291 122.820 -0.018 0.000 1.927 87 A HA -0.218 4.100 4.320 -0.004 0.000 0.220 87 A C 2.155 179.728 177.584 -0.019 0.000 1.185 87 A CA 1.822 53.847 52.037 -0.021 0.000 0.639 87 A CB -0.832 18.154 19.000 -0.024 0.000 0.820 87 A HN 0.416 nan 8.150 nan 0.000 0.451 88 A N -1.556 121.253 122.820 -0.018 0.000 2.258 88 A HA 0.400 4.718 4.320 -0.004 0.000 0.206 88 A C 1.721 179.297 177.584 -0.014 0.000 1.222 88 A CA 1.157 53.184 52.037 -0.017 0.000 0.822 88 A CB -1.404 17.586 19.000 -0.017 0.000 0.804 88 A HN 2.072 nan 8.150 nan 0.000 0.483 89 G N -1.907 106.884 108.800 -0.014 0.000 2.147 89 G HA2 -0.040 3.918 3.960 -0.004 0.000 0.244 89 G HA3 -0.040 3.918 3.960 -0.004 0.000 0.244 89 G C 0.585 175.479 174.900 -0.010 0.000 1.005 89 G CA 0.331 45.424 45.100 -0.012 0.000 0.713 89 G HN 1.409 nan 8.290 nan 0.000 0.515 90 G N -0.918 107.876 108.800 -0.010 0.000 2.437 90 G HA2 0.679 4.637 3.960 -0.004 0.000 0.319 90 G HA3 0.679 4.637 3.960 -0.004 0.000 0.319 90 G C 0.066 174.962 174.900 -0.007 0.000 1.158 90 G CA -0.983 44.112 45.100 -0.008 0.000 0.899 90 G HN 0.561 nan 8.290 nan 0.000 0.502 91 I N 0.727 121.293 120.570 -0.005 0.000 2.428 91 I HA 0.543 4.711 4.170 -0.004 0.000 0.296 91 I C 0.593 176.710 176.117 -0.001 0.000 0.985 91 I CA -0.490 60.808 61.300 -0.003 0.000 1.260 91 I CB 1.830 39.829 38.000 -0.003 0.000 1.389 91 I HN 0.536 nan 8.210 nan 0.000 0.484 92 A N 4.467 127.290 122.820 0.006 0.000 2.423 92 A HA 0.963 5.281 4.320 -0.004 0.000 0.304 92 A C -1.006 176.596 177.584 0.029 0.000 1.104 92 A CA -0.583 51.463 52.037 0.014 0.000 0.757 92 A CB 1.752 20.765 19.000 0.023 0.000 1.313 92 A HN 0.805 nan 8.150 nan 0.000 0.423 93 A N 0.155 122.995 122.820 0.033 0.000 2.475 93 A HA 0.772 5.090 4.320 -0.004 0.000 0.301 93 A C -1.642 176.000 177.584 0.097 0.000 1.059 93 A CA -0.353 51.717 52.037 0.054 0.000 0.710 93 A CB 1.077 20.086 19.000 0.014 0.000 1.288 93 A HN 1.545 nan 8.150 nan 0.000 0.408 94 F N 2.587 122.514 119.950 -0.038 0.000 2.610 94 F HA 0.573 5.097 4.527 -0.004 0.000 0.355 94 F C -1.165 174.617 175.800 -0.029 0.000 1.140 94 F CA -0.966 57.010 58.000 -0.039 0.000 1.037 94 F CB 0.949 39.934 39.000 -0.025 0.000 1.287 94 F HN 0.338 nan 8.300 nan 0.000 0.457 95 I N 4.838 125.344 120.570 -0.107 0.000 2.329 95 I HA 0.122 4.290 4.170 -0.004 0.000 0.295 95 I C -0.202 175.892 176.117 -0.038 0.000 1.109 95 I CA 0.017 61.298 61.300 -0.032 0.000 1.297 95 I CB 0.233 38.174 38.000 -0.098 0.000 1.433 95 I HN 0.427 nan 8.210 nan 0.000 0.509 96 D N 5.083 125.613 120.400 0.218 0.000 2.232 96 D HA 0.630 5.268 4.640 -0.004 0.000 0.242 96 D C 0.337 176.735 176.300 0.163 0.000 1.093 96 D CA -0.293 53.885 54.000 0.297 0.000 0.845 96 D CB 1.374 42.468 40.800 0.491 0.000 1.124 96 D HN 0.550 nan 8.370 nan 0.000 0.467 97 A N 3.807 126.653 122.820 0.044 0.000 2.585 97 A HA 0.162 4.480 4.320 -0.004 0.000 0.266 97 A C 1.061 178.465 177.584 -0.300 0.000 1.178 97 A CA -0.277 51.706 52.037 -0.089 0.000 0.966 97 A CB 0.301 19.276 19.000 -0.041 0.000 1.170 97 A HN 0.560 nan 8.150 nan 0.000 0.558 98 E N -0.434 119.637 120.200 -0.214 0.000 2.434 98 E HA 0.061 4.409 4.350 -0.004 0.000 0.207 98 E C -0.513 175.989 176.600 -0.164 0.000 0.929 98 E CA 0.054 56.335 56.400 -0.197 0.000 1.001 98 E CB 0.080 29.773 29.700 -0.011 0.000 1.016 98 E HN 0.602 nan 8.360 nan 0.000 0.502 99 H N -0.566 118.552 119.070 0.080 0.000 2.770 99 H HA -0.171 4.383 4.556 -0.003 0.000 0.309 99 H C 0.364 175.713 175.328 0.035 0.000 1.206 99 H CA 0.822 56.899 56.048 0.049 0.000 1.147 99 H CB -2.288 27.494 29.762 0.033 0.000 1.422 99 H HN 0.251 nan 8.280 nan 0.000 0.420 100 A N -0.226 122.677 122.820 0.138 0.000 2.571 100 A HA 0.362 4.680 4.320 -0.004 0.000 0.274 100 A C 0.681 178.293 177.584 0.046 0.000 1.196 100 A CA -0.371 51.715 52.037 0.081 0.000 0.957 100 A CB 0.698 19.740 19.000 0.069 0.000 1.150 100 A HN 0.160 nan 8.150 nan 0.000 0.539 101 L N 0.575 121.804 121.223 0.011 0.000 2.397 101 L HA 0.515 4.852 4.340 -0.004 0.000 0.271 101 L C -0.613 176.225 176.870 -0.053 0.000 1.148 101 L CA 0.175 54.971 54.840 -0.073 0.000 0.825 101 L CB 0.979 42.858 42.059 -0.299 0.000 1.117 101 L HN 0.206 nan 8.230 nan 0.000 0.456 102 D N 5.387 125.775 120.400 -0.021 0.000 2.438 102 D HA 0.413 5.051 4.640 -0.004 0.000 0.257 102 D C -1.982 174.335 176.300 0.030 0.000 1.148 102 D CA -1.917 52.087 54.000 0.006 0.000 0.902 102 D CB 1.438 42.248 40.800 0.017 0.000 1.062 102 D HN 0.300 nan 8.370 nan 0.000 0.518 103 P HA -0.201 nan 4.420 nan 0.000 0.216 103 P C 1.121 178.417 177.300 -0.007 0.000 1.154 103 P CA 1.008 64.084 63.100 -0.039 0.000 0.865 103 P CB 0.334 32.001 31.700 -0.055 0.000 0.789 104 E N -1.595 118.616 120.200 0.019 0.000 2.130 104 E HA -0.229 4.119 4.350 -0.004 0.000 0.196 104 E C 2.011 178.651 176.600 0.066 0.000 0.998 104 E CA 1.278 57.696 56.400 0.030 0.000 0.806 104 E CB -1.076 28.646 29.700 0.036 0.000 0.738 104 E HN 0.416 nan 8.360 nan 0.000 0.459 105 Y N 1.216 121.492 120.300 -0.040 0.000 2.163 105 Y HA -0.116 4.432 4.550 -0.003 0.000 0.288 105 Y C 2.322 178.185 175.900 -0.063 0.000 1.136 105 Y CA 1.432 59.509 58.100 -0.038 0.000 1.147 105 Y CB -0.603 37.840 38.460 -0.028 0.000 0.987 105 Y HN -0.003 nan 8.280 nan 0.000 0.509 106 A N 0.747 123.503 122.820 -0.107 0.000 1.908 106 A HA -0.248 4.069 4.320 -0.004 0.000 0.218 106 A C 2.363 179.819 177.584 -0.213 0.000 1.181 106 A CA 3.059 54.962 52.037 -0.224 0.000 0.627 106 A CB -1.424 17.503 19.000 -0.122 0.000 0.818 106 A HN 0.500 nan 8.150 nan 0.000 0.445 107 K N -0.924 119.399 120.400 -0.128 0.000 2.063 107 K HA -0.129 4.188 4.320 -0.004 0.000 0.208 107 K C 2.293 178.824 176.600 -0.116 0.000 1.048 107 K CA 2.635 58.862 56.287 -0.099 0.000 0.928 107 K CB -1.583 30.882 32.500 -0.058 0.000 0.713 107 K HN 0.827 nan 8.250 nan 0.000 0.442 108 K N 0.716 121.033 120.400 -0.138 0.000 2.439 108 K HA 0.291 4.609 4.320 -0.004 0.000 0.197 108 K C 2.079 178.567 176.600 -0.187 0.000 1.041 108 K CA 1.206 57.416 56.287 -0.129 0.000 0.970 108 K CB -0.495 31.954 32.500 -0.086 0.000 0.773 108 K HN 0.480 nan 8.250 nan 0.000 0.479 109 L N -1.853 119.195 121.223 -0.291 0.000 2.416 109 L HA 0.235 4.572 4.340 -0.004 0.000 0.216 109 L C 1.776 178.556 176.870 -0.150 0.000 1.098 109 L CA 0.810 55.465 54.840 -0.309 0.000 0.840 109 L CB 0.555 42.251 42.059 -0.605 0.000 0.981 109 L HN 0.573 nan 8.230 nan 0.000 0.462 110 G N -0.366 108.357 108.800 -0.129 0.000 2.227 110 G HA2 -0.179 3.778 3.960 -0.004 0.000 0.168 110 G HA3 -0.179 3.778 3.960 -0.004 0.000 0.168 110 G C 0.055 174.911 174.900 -0.074 0.000 1.006 110 G CA -0.309 44.747 45.100 -0.073 0.000 0.684 110 G HN -0.008 nan 8.290 nan 0.000 0.489 111 V N 1.421 121.273 119.914 -0.103 0.000 2.555 111 V HA 0.413 4.531 4.120 -0.004 0.000 0.286 111 V C 0.503 176.558 176.094 -0.065 0.000 1.044 111 V CA 0.230 62.480 62.300 -0.082 0.000 1.026 111 V CB 1.586 33.348 31.823 -0.101 0.000 0.981 111 V HN 0.375 nan 8.190 nan 0.000 0.480 112 D N 3.456 123.827 120.400 -0.047 0.000 2.483 112 D HA 0.105 4.743 4.640 -0.004 0.000 0.220 112 D C 1.530 177.806 176.300 -0.041 0.000 1.173 112 D CA 0.279 54.255 54.000 -0.039 0.000 0.964 112 D CB 0.887 41.669 40.800 -0.029 0.000 1.046 112 D HN 0.750 nan 8.370 nan 0.000 0.517 113 T N 0.058 114.582 114.554 -0.050 0.000 2.881 113 T HA -0.173 4.175 4.350 -0.004 0.000 0.270 113 T C 1.313 175.987 174.700 -0.043 0.000 1.068 113 T CA 1.003 63.070 62.100 -0.055 0.000 1.131 113 T CB -0.113 68.717 68.868 -0.064 0.000 0.871 113 T HN 0.197 nan 8.240 nan 0.000 0.479 114 D N 1.150 121.529 120.400 -0.034 0.000 2.117 114 D HA -0.021 4.617 4.640 -0.004 0.000 0.197 114 D C 2.060 178.347 176.300 -0.022 0.000 0.987 114 D CA 1.314 55.298 54.000 -0.027 0.000 0.829 114 D CB -0.338 40.448 40.800 -0.024 0.000 0.961 114 D HN 0.453 nan 8.370 nan 0.000 0.460 115 S N -0.621 115.067 115.700 -0.020 0.000 2.593 115 S HA 0.124 4.591 4.470 -0.004 0.000 0.217 115 S C 0.529 175.123 174.600 -0.010 0.000 0.966 115 S CA -0.347 57.844 58.200 -0.014 0.000 0.914 115 S CB -0.278 62.915 63.200 -0.013 0.000 0.776 115 S HN 0.152 nan 8.310 nan 0.000 0.523 116 L N 2.916 124.130 121.223 -0.016 0.000 2.485 116 L HA 0.218 4.555 4.340 -0.004 0.000 0.279 116 L C -0.667 176.206 176.870 0.005 0.000 1.124 116 L CA -0.388 54.448 54.840 -0.008 0.000 0.888 116 L CB 0.316 42.356 42.059 -0.032 0.000 1.217 116 L HN 0.226 nan 8.230 nan 0.000 0.464 117 L N 5.637 126.873 121.223 0.022 0.000 2.477 117 L HA 0.139 4.477 4.340 -0.004 0.000 0.272 117 L C -0.106 176.800 176.870 0.060 0.000 1.157 117 L CA 0.749 55.607 54.840 0.030 0.000 0.889 117 L CB 1.079 43.154 42.059 0.027 0.000 1.158 117 L HN 0.261 nan 8.230 nan 0.000 0.473 118 V N 3.080 123.024 119.914 0.050 0.000 2.823 118 V HA 0.767 4.885 4.120 -0.004 0.000 0.312 118 V C -0.345 175.796 176.094 0.079 0.000 1.072 118 V CA -0.617 61.733 62.300 0.082 0.000 0.937 118 V CB 2.166 34.004 31.823 0.025 0.000 1.013 118 V HN 0.732 nan 8.190 nan 0.000 0.430 119 S N 2.367 118.137 115.700 0.118 0.000 2.536 119 S HA 0.541 5.008 4.470 -0.004 0.000 0.271 119 S C -1.338 173.335 174.600 0.123 0.000 1.134 119 S CA -0.567 57.687 58.200 0.090 0.000 0.897 119 S CB 1.931 65.171 63.200 0.066 0.000 1.094 119 S HN 0.752 nan 8.310 nan 0.000 0.473 120 Q N 3.188 123.050 119.800 0.104 0.000 2.907 120 Q HA 0.333 4.670 4.340 -0.004 0.000 0.262 120 Q C -2.527 173.544 176.000 0.120 0.000 0.997 120 Q CA -1.697 54.194 55.803 0.148 0.000 0.797 120 Q CB 1.165 29.981 28.738 0.129 0.000 1.228 120 Q HN 0.452 nan 8.270 nan 0.000 0.466 121 P HA -0.112 nan 4.420 nan 0.000 0.267 121 P C 0.028 177.374 177.300 0.077 0.000 1.195 121 P CA 0.184 63.327 63.100 0.071 0.000 0.773 121 P CB 0.914 32.647 31.700 0.055 0.000 0.837 122 D N -0.519 119.915 120.400 0.056 0.000 2.146 122 D HA -0.030 4.608 4.640 -0.004 0.000 0.209 122 D C 0.912 177.240 176.300 0.047 0.000 0.973 122 D CA 1.540 55.572 54.000 0.053 0.000 0.860 122 D CB -0.303 40.520 40.800 0.038 0.000 1.015 122 D HN 0.517 nan 8.370 nan 0.000 0.465 123 T N -3.297 111.279 114.554 0.038 0.000 2.942 123 T HA 0.539 4.887 4.350 -0.004 0.000 0.289 123 T C 1.396 176.114 174.700 0.031 0.000 1.044 123 T CA -0.338 61.782 62.100 0.032 0.000 1.023 123 T CB 1.864 70.748 68.868 0.026 0.000 1.123 123 T HN -0.008 nan 8.240 nan 0.000 0.512 124 G N 0.837 109.654 108.800 0.028 0.000 2.476 124 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.218 124 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.218 124 G C 1.312 176.231 174.900 0.030 0.000 1.164 124 G CA 1.048 46.165 45.100 0.029 0.000 0.768 124 G HN 0.895 nan 8.290 nan 0.000 0.560 125 E N 0.519 120.734 120.200 0.026 0.000 2.051 125 E HA -0.225 4.123 4.350 -0.004 0.000 0.192 125 E C 2.331 178.945 176.600 0.024 0.000 0.991 125 E CA 1.172 57.586 56.400 0.023 0.000 0.799 125 E CB -0.830 28.882 29.700 0.019 0.000 0.748 125 E HN 0.626 nan 8.360 nan 0.000 0.449 126 Q N 1.142 120.957 119.800 0.024 0.000 2.133 126 Q HA -0.234 4.103 4.340 -0.004 0.000 0.208 126 Q C 2.131 178.146 176.000 0.026 0.000 0.991 126 Q CA 1.964 57.781 55.803 0.024 0.000 0.867 126 Q CB -0.185 28.569 28.738 0.026 0.000 0.911 126 Q HN 0.321 nan 8.270 nan 0.000 0.417 127 A N 1.002 123.840 122.820 0.030 0.000 1.836 127 A HA -0.226 4.092 4.320 -0.004 0.000 0.215 127 A C 2.056 179.657 177.584 0.027 0.000 1.214 127 A CA 1.772 53.827 52.037 0.029 0.000 0.636 127 A CB -1.167 17.853 19.000 0.034 0.000 0.847 127 A HN 0.463 nan 8.150 nan 0.000 0.451 128 L N -0.728 120.520 121.223 0.041 0.000 2.189 128 L HA -0.224 4.114 4.340 -0.004 0.000 0.214 128 L C 2.702 179.590 176.870 0.030 0.000 1.097 128 L CA 1.457 56.328 54.840 0.051 0.000 0.764 128 L CB -0.623 41.475 42.059 0.065 0.000 0.900 128 L HN 0.456 nan 8.230 nan 0.000 0.436 129 E N 0.699 120.912 120.200 0.022 0.000 2.047 129 E HA -0.175 4.172 4.350 -0.004 0.000 0.191 129 E C 2.263 178.870 176.600 0.012 0.000 0.987 129 E CA 1.319 57.728 56.400 0.015 0.000 0.799 129 E CB -0.065 29.644 29.700 0.014 0.000 0.752 129 E HN 0.515 nan 8.360 nan 0.000 0.449 130 I N 0.645 121.222 120.570 0.013 0.000 2.286 130 I HA -0.248 3.920 4.170 -0.004 0.000 0.248 130 I C 2.469 178.587 176.117 0.002 0.000 1.115 130 I CA 0.974 62.280 61.300 0.009 0.000 1.392 130 I CB -0.371 37.637 38.000 0.013 0.000 1.065 130 I HN 0.015 nan 8.210 nan 0.000 0.418 131 A N 0.378 123.196 122.820 -0.003 0.000 1.972 131 A HA -0.284 4.034 4.320 -0.004 0.000 0.219 131 A C 1.943 179.522 177.584 -0.010 0.000 1.169 131 A CA 2.266 54.291 52.037 -0.020 0.000 0.635 131 A CB -0.597 18.381 19.000 -0.036 0.000 0.810 131 A HN 0.429 nan 8.150 nan 0.000 0.446 132 D N -0.484 119.918 120.400 0.003 0.000 2.075 132 D HA -0.140 4.498 4.640 -0.004 0.000 0.196 132 D C 2.075 178.376 176.300 0.001 0.000 0.985 132 D CA 1.812 55.814 54.000 0.004 0.000 0.834 132 D CB -0.285 40.518 40.800 0.006 0.000 0.987 132 D HN 0.417 nan 8.370 nan 0.000 0.452 133 M N -0.427 119.174 119.600 0.002 0.000 2.089 133 M HA -0.203 4.274 4.480 -0.004 0.000 0.257 133 M C 2.195 178.495 176.300 -0.000 0.000 1.071 133 M CA 1.023 56.324 55.300 0.002 0.000 1.096 133 M CB -0.406 32.196 32.600 0.004 0.000 1.330 133 M HN 0.124 nan 8.290 nan 0.000 0.403 134 L N -0.054 121.167 121.223 -0.002 0.000 1.970 134 L HA -0.169 4.169 4.340 -0.004 0.000 0.212 134 L C 2.479 179.345 176.870 -0.006 0.000 1.071 134 L CA 1.654 56.491 54.840 -0.004 0.000 0.751 134 L CB -0.817 41.237 42.059 -0.008 0.000 0.889 134 L HN 0.178 nan 8.230 nan 0.000 0.432 135 V N -0.463 119.445 119.914 -0.009 0.000 2.490 135 V HA -0.299 3.819 4.120 -0.004 0.000 0.250 135 V C 2.668 178.761 176.094 -0.003 0.000 1.061 135 V CA 1.756 64.051 62.300 -0.008 0.000 1.064 135 V CB -0.401 31.417 31.823 -0.008 0.000 0.670 135 V HN 0.516 nan 8.190 nan 0.000 0.461 136 R N 0.639 121.139 120.500 -0.001 0.000 2.193 136 R HA -0.100 4.238 4.340 -0.004 0.000 0.229 136 R C 2.475 178.776 176.300 0.001 0.000 1.110 136 R CA 1.442 57.543 56.100 0.001 0.000 0.988 136 R CB -0.486 29.815 30.300 0.002 0.000 0.871 136 R HN 0.778 nan 8.270 nan 0.000 0.458 137 S N -0.197 115.503 115.700 -0.000 0.000 2.474 137 S HA -0.049 4.419 4.470 -0.004 0.000 0.235 137 S C 1.598 176.197 174.600 -0.000 0.000 0.997 137 S CA 0.781 58.981 58.200 -0.000 0.000 0.949 137 S CB -0.143 63.057 63.200 -0.000 0.000 0.766 137 S HN 0.502 nan 8.310 nan 0.000 0.517 138 G N 0.624 109.424 108.800 -0.001 0.000 2.203 138 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.263 138 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.263 138 G C 0.703 175.602 174.900 -0.002 0.000 1.012 138 G CA 0.293 45.392 45.100 -0.001 0.000 0.749 138 G HN 1.344 nan 8.290 nan 0.000 0.512 139 A N -1.090 121.729 122.820 -0.002 0.000 2.197 139 A HA 0.652 4.970 4.320 -0.004 0.000 0.210 139 A C 1.152 178.734 177.584 -0.004 0.000 1.180 139 A CA 0.402 52.438 52.037 -0.003 0.000 0.846 139 A CB 0.263 19.262 19.000 -0.002 0.000 0.884 139 A HN 0.407 nan 8.150 nan 0.000 0.487 140 L N 0.396 121.616 121.223 -0.005 0.000 2.399 140 L HA 0.309 4.646 4.340 -0.004 0.000 0.266 140 L C 0.133 176.998 176.870 -0.009 0.000 1.114 140 L CA 0.336 55.171 54.840 -0.007 0.000 0.804 140 L CB 1.045 43.097 42.059 -0.011 0.000 1.146 140 L HN 0.248 nan 8.230 nan 0.000 0.451 141 D N 0.803 121.197 120.400 -0.010 0.000 2.725 141 D HA 0.164 4.802 4.640 -0.004 0.000 0.269 141 D C -0.060 176.231 176.300 -0.015 0.000 1.018 141 D CA 0.434 54.428 54.000 -0.010 0.000 0.956 141 D CB 0.680 41.475 40.800 -0.008 0.000 1.141 141 D HN 0.279 nan 8.370 nan 0.000 0.478 142 I N 0.447 121.006 120.570 -0.018 0.000 2.569 142 I HA 0.501 4.669 4.170 -0.004 0.000 0.296 142 I C -1.798 174.294 176.117 -0.042 0.000 1.028 142 I CA -1.061 60.222 61.300 -0.029 0.000 1.082 142 I CB 1.994 39.983 38.000 -0.019 0.000 1.264 142 I HN -0.084 nan 8.210 nan 0.000 0.429 143 I N 7.677 128.199 120.570 -0.081 0.000 2.610 143 I HA 0.537 4.705 4.170 -0.004 0.000 0.289 143 I C -1.915 174.068 176.117 -0.223 0.000 1.163 143 I CA -0.690 60.536 61.300 -0.123 0.000 1.044 143 I CB 1.758 39.684 38.000 -0.123 0.000 1.251 143 I HN 0.484 nan 8.210 nan 0.000 0.424 144 V N 8.017 127.762 119.914 -0.281 0.000 2.540 144 V HA 0.596 4.714 4.120 -0.004 0.000 0.302 144 V C -1.025 174.698 176.094 -0.620 0.000 1.035 144 V CA -0.327 61.719 62.300 -0.424 0.000 0.873 144 V CB 1.810 33.435 31.823 -0.329 0.000 0.992 144 V HN 0.597 nan 8.190 nan 0.000 0.428 145 I N 5.944 126.142 120.570 -0.621 0.000 2.297 145 I HA 0.398 4.565 4.170 -0.004 0.000 0.291 145 I C 0.085 175.966 176.117 -0.394 0.000 1.033 145 I CA 0.150 61.145 61.300 -0.509 0.000 1.253 145 I CB 1.019 38.738 38.000 -0.468 0.000 1.396 145 I HN 0.612 nan 8.210 nan 0.000 0.476 146 D N 5.591 125.723 120.400 -0.447 0.000 2.336 146 D HA 0.241 4.879 4.640 -0.004 0.000 0.249 146 D C -0.126 176.131 176.300 -0.071 0.000 1.213 146 D CA 0.606 54.464 54.000 -0.237 0.000 0.870 146 D CB 0.539 41.269 40.800 -0.116 0.000 1.076 146 D HN 0.509 nan 8.370 nan 0.000 0.483 147 S N 2.573 118.262 115.700 -0.019 0.000 2.911 147 S HA -0.135 4.332 4.470 -0.004 0.000 0.837 147 S C 1.017 175.648 174.600 0.051 0.000 0.825 147 S CA 0.035 58.249 58.200 0.025 0.000 1.489 147 S CB -0.841 62.366 63.200 0.012 0.000 1.063 147 S HN 0.259 nan 8.310 nan 0.000 0.469 148 V N 5.664 125.629 119.914 0.086 0.000 2.358 148 V HA -0.123 3.995 4.120 -0.004 0.000 0.246 148 V C 2.814 178.937 176.094 0.048 0.000 1.047 148 V CA 2.427 64.785 62.300 0.098 0.000 1.035 148 V CB -1.348 30.523 31.823 0.080 0.000 0.658 148 V HN 1.197 nan 8.190 nan 0.000 0.452 149 A N 0.238 123.077 122.820 0.033 0.000 1.978 149 A HA -0.125 4.193 4.320 -0.004 0.000 0.220 149 A C 2.378 179.968 177.584 0.010 0.000 1.170 149 A CA 2.109 54.156 52.037 0.016 0.000 0.636 149 A CB -0.659 18.348 19.000 0.012 0.000 0.810 149 A HN 0.587 nan 8.150 nan 0.000 0.448 150 A N -0.682 122.142 122.820 0.006 0.000 1.968 150 A HA 0.170 4.488 4.320 -0.004 0.000 0.217 150 A C 0.999 178.582 177.584 -0.002 0.000 1.169 150 A CA 0.657 52.687 52.037 -0.012 0.000 0.638 150 A CB -0.425 18.553 19.000 -0.037 0.000 0.812 150 A HN 0.357 nan 8.150 nan 0.000 0.446 151 L N 1.807 123.039 121.223 0.015 0.000 3.515 151 L HA 0.020 4.358 4.340 -0.004 0.000 0.248 151 L C 0.660 177.543 176.870 0.021 0.000 1.499 151 L CA 0.011 54.865 54.840 0.025 0.000 1.101 151 L CB -1.972 40.114 42.059 0.045 0.000 1.434 151 L HN 0.323 nan 8.230 nan 0.000 0.451 152 V N -0.294 119.629 119.914 0.015 0.000 2.715 152 V HA 0.393 4.510 4.120 -0.004 0.000 0.299 152 V C -2.053 174.052 176.094 0.019 0.000 1.054 152 V CA -1.929 60.380 62.300 0.016 0.000 1.077 152 V CB 0.218 32.049 31.823 0.013 0.000 0.972 152 V HN 0.310 nan 8.190 nan 0.000 0.484 153 P HA 0.146 nan 4.420 nan 0.000 0.268 153 P C 0.746 178.058 177.300 0.019 0.000 1.205 153 P CA -0.097 63.015 63.100 0.020 0.000 0.771 153 P CB 0.483 32.195 31.700 0.020 0.000 0.858 154 R N 3.978 124.489 120.500 0.019 0.000 2.113 154 R HA -0.268 4.070 4.340 -0.004 0.000 0.244 154 R C 1.785 178.095 176.300 0.016 0.000 1.142 154 R CA 2.368 58.479 56.100 0.018 0.000 0.953 154 R CB -0.998 29.311 30.300 0.016 0.000 0.860 154 R HN 0.521 nan 8.270 nan 0.000 0.438 155 A N 0.965 123.794 122.820 0.015 0.000 1.917 155 A HA -0.248 4.070 4.320 -0.004 0.000 0.219 155 A C 2.072 179.665 177.584 0.015 0.000 1.182 155 A CA 1.834 53.880 52.037 0.014 0.000 0.633 155 A CB -0.687 18.321 19.000 0.013 0.000 0.819 155 A HN 0.675 nan 8.150 nan 0.000 0.448 156 E N -0.370 119.840 120.200 0.017 0.000 2.204 156 E HA -0.099 4.249 4.350 -0.004 0.000 0.194 156 E C 1.569 178.179 176.600 0.016 0.000 0.989 156 E CA 0.885 57.295 56.400 0.017 0.000 0.824 156 E CB -0.151 29.560 29.700 0.018 0.000 0.756 156 E HN 0.712 nan 8.360 nan 0.000 0.477 157 I N 0.837 121.417 120.570 0.017 0.000 3.428 157 I HA -0.112 4.056 4.170 -0.004 0.000 0.286 157 I C 1.751 177.878 176.117 0.017 0.000 1.287 157 I CA 0.732 62.043 61.300 0.018 0.000 1.396 157 I CB -0.099 37.913 38.000 0.021 0.000 1.062 157 I HN 0.194 nan 8.210 nan 0.000 0.471 158 E N 0.454 120.663 120.200 0.015 0.000 2.576 158 E HA 0.290 4.638 4.350 -0.004 0.000 0.214 158 E C 0.781 177.388 176.600 0.012 0.000 0.859 158 E CA 0.189 56.597 56.400 0.013 0.000 1.399 158 E CB 1.187 30.894 29.700 0.013 0.000 1.374 158 E HN 0.117 nan 8.360 nan 0.000 0.718 159 G N 0.087 108.894 108.800 0.012 0.000 2.681 159 G HA2 0.415 4.372 3.960 -0.004 0.000 0.210 159 G HA3 0.415 4.372 3.960 -0.004 0.000 0.210 159 G C -0.880 174.026 174.900 0.010 0.000 3.399 159 G CA -0.046 45.060 45.100 0.010 0.000 0.649 159 G HN 0.482 nan 8.290 nan 0.000 0.428 160 E N -0.665 119.542 120.200 0.012 0.000 3.546 160 E HA 0.767 5.114 4.350 -0.004 0.000 0.348 160 E C 0.753 177.363 176.600 0.016 0.000 1.092 160 E CA 1.025 57.432 56.400 0.012 0.000 0.878 160 E CB -0.818 28.888 29.700 0.011 0.000 1.210 160 E HN 2.745 nan 8.360 nan 0.000 0.497 161 M N -0.356 119.255 119.600 0.018 0.000 7.319 161 M HA 0.193 4.671 4.480 -0.004 0.000 0.091 161 M C 1.884 178.198 176.300 0.023 0.000 0.480 161 M CA 3.961 59.276 55.300 0.025 0.000 1.311 161 M CB -1.567 31.055 32.600 0.036 0.000 0.421 161 M HN 2.584 nan 8.290 nan 0.000 0.164 162 G N -3.095 105.720 108.800 0.026 0.000 2.327 162 G HA2 0.420 4.377 3.960 -0.004 0.000 0.193 162 G HA3 0.420 4.377 3.960 -0.004 0.000 0.193 162 G C 0.617 175.528 174.900 0.018 0.000 1.535 162 G CA 1.739 46.851 45.100 0.020 0.000 0.598 162 G HN 1.214 nan 8.290 nan 0.000 1.134 163 D N -0.959 119.454 120.400 0.022 0.000 2.510 163 D HA 0.401 5.038 4.640 -0.004 0.000 0.234 163 D C 0.758 177.073 176.300 0.024 0.000 1.178 163 D CA 0.989 54.999 54.000 0.016 0.000 0.816 163 D CB 1.431 42.234 40.800 0.004 0.000 1.143 163 D HN 0.275 nan 8.370 nan 0.000 0.526 164 S N -2.381 113.346 115.700 0.046 0.000 4.241 164 S HA -0.071 4.397 4.470 -0.004 0.000 0.252 164 S C 0.217 174.895 174.600 0.130 0.000 1.155 164 S CA 0.456 58.700 58.200 0.073 0.000 1.726 164 S CB -0.756 62.485 63.200 0.068 0.000 1.546 164 S HN -0.017 nan 8.310 nan 0.000 0.283 165 H N 0.491 119.563 119.070 0.004 0.000 1.481 165 H HA -0.203 4.352 4.556 -0.001 0.000 0.094 165 H C 1.513 176.844 175.328 0.004 0.000 1.274 165 H CA 2.874 58.924 56.048 0.003 0.000 1.890 165 H CB -1.269 28.494 29.762 0.003 0.000 2.246 165 H HN 0.419 nan 8.280 nan 0.000 0.956 166 V N -0.769 119.195 119.914 0.084 0.000 3.592 166 V HA 0.117 4.234 4.120 -0.004 0.000 0.272 166 V C 1.844 177.941 176.094 0.006 0.000 1.228 166 V CA 1.428 63.738 62.300 0.017 0.000 1.173 166 V CB -0.032 31.809 31.823 0.029 0.000 0.873 166 V HN 0.798 nan 8.190 nan 0.000 0.476 167 G N -1.639 107.171 108.800 0.016 0.000 3.990 167 G HA2 0.154 4.111 3.960 -0.004 0.000 0.204 167 G HA3 0.154 4.111 3.960 -0.004 0.000 0.204 167 G C 0.389 175.298 174.900 0.015 0.000 1.420 167 G CA 0.703 45.809 45.100 0.011 0.000 0.942 167 G HN 0.246 nan 8.290 nan 0.000 0.606 168 L N -0.884 120.357 121.223 0.029 0.000 4.993 168 L HA 0.291 4.629 4.340 -0.004 0.000 0.513 168 L C 1.806 178.695 176.870 0.031 0.000 0.786 168 L CA 0.576 55.432 54.840 0.026 0.000 2.129 168 L CB -0.002 42.068 42.059 0.019 0.000 2.129 168 L HN 0.213 nan 8.230 nan 0.000 0.597 169 Q N 0.494 120.315 119.800 0.035 0.000 2.016 169 Q HA -0.103 4.234 4.340 -0.004 0.000 0.200 169 Q C 1.867 177.884 176.000 0.028 0.000 0.978 169 Q CA 1.821 57.642 55.803 0.029 0.000 0.833 169 Q CB 0.019 28.772 28.738 0.024 0.000 0.895 169 Q HN 0.558 nan 8.270 nan 0.000 0.427 170 A N 0.202 123.044 122.820 0.036 0.000 2.225 170 A HA -0.125 4.192 4.320 -0.004 0.000 0.215 170 A C 2.030 179.638 177.584 0.040 0.000 1.164 170 A CA 1.513 53.571 52.037 0.035 0.000 0.710 170 A CB -0.601 18.424 19.000 0.041 0.000 0.780 170 A HN 0.447 nan 8.150 nan 0.000 0.473 171 R N -0.936 119.587 120.500 0.039 0.000 2.146 171 R HA 0.359 4.697 4.340 -0.004 0.000 0.206 171 R C 1.940 178.256 176.300 0.026 0.000 1.049 171 R CA 0.975 57.097 56.100 0.036 0.000 1.029 171 R CB -1.319 29.001 30.300 0.033 0.000 0.949 171 R HN 0.501 nan 8.270 nan 0.000 0.471 172 L N 0.474 121.709 121.223 0.020 0.000 2.021 172 L HA -0.200 4.137 4.340 -0.004 0.000 0.215 172 L C 2.367 179.239 176.870 0.002 0.000 1.074 172 L CA 2.294 57.142 54.840 0.013 0.000 0.760 172 L CB -0.318 41.751 42.059 0.016 0.000 0.889 172 L HN 0.335 nan 8.230 nan 0.000 0.433 173 M N -1.171 118.427 119.600 -0.003 0.000 2.086 173 M HA -0.184 4.293 4.480 -0.004 0.000 0.261 173 M C 2.415 178.694 176.300 -0.035 0.000 1.067 173 M CA 1.920 57.198 55.300 -0.036 0.000 1.116 173 M CB -1.349 31.224 32.600 -0.044 0.000 1.348 173 M HN 0.334 nan 8.290 nan 0.000 0.407 174 S N 0.332 116.047 115.700 0.024 0.000 2.359 174 S HA -0.188 4.280 4.470 -0.004 0.000 0.222 174 S C 1.826 176.442 174.600 0.026 0.000 1.038 174 S CA 1.128 59.377 58.200 0.081 0.000 1.051 174 S CB -0.351 62.909 63.200 0.100 0.000 0.944 174 S HN 0.437 nan 8.310 nan 0.000 0.433 175 Q N 1.214 121.023 119.800 0.015 0.000 1.935 175 Q HA -0.223 4.115 4.340 -0.004 0.000 0.212 175 Q C 2.609 178.585 176.000 -0.039 0.000 1.008 175 Q CA 1.831 57.635 55.803 0.001 0.000 0.868 175 Q CB -1.143 27.598 28.738 0.004 0.000 0.946 175 Q HN 0.553 nan 8.270 nan 0.000 0.418 176 A N 1.288 124.083 122.820 -0.042 0.000 1.869 176 A HA -0.233 4.084 4.320 -0.004 0.000 0.218 176 A C 2.147 179.654 177.584 -0.129 0.000 1.203 176 A CA 1.955 53.960 52.037 -0.054 0.000 0.638 176 A CB -1.016 17.972 19.000 -0.021 0.000 0.831 176 A HN 0.353 nan 8.150 nan 0.000 0.450 177 L N -0.349 120.744 121.223 -0.217 0.000 2.189 177 L HA -0.172 4.165 4.340 -0.004 0.000 0.214 177 L C 2.466 178.903 176.870 -0.720 0.000 1.097 177 L CA 2.050 56.615 54.840 -0.459 0.000 0.764 177 L CB -0.885 40.839 42.059 -0.559 0.000 0.900 177 L HN 0.478 nan 8.230 nan 0.000 0.436 178 R N 0.610 120.822 120.500 -0.479 0.000 2.075 178 R HA -0.113 4.224 4.340 -0.004 0.000 0.226 178 R C 2.070 178.295 176.300 -0.124 0.000 1.114 178 R CA 1.543 57.471 56.100 -0.286 0.000 0.972 178 R CB -0.078 30.222 30.300 -0.000 0.000 0.869 178 R HN 0.603 nan 8.270 nan 0.000 0.437 179 K N -0.589 119.757 120.400 -0.088 0.000 2.418 179 K HA -0.012 4.306 4.320 -0.004 0.000 0.195 179 K C 1.927 178.503 176.600 -0.041 0.000 1.035 179 K CA 0.793 57.056 56.287 -0.040 0.000 1.003 179 K CB -0.081 32.406 32.500 -0.023 0.000 0.793 179 K HN 0.120 nan 8.250 nan 0.000 0.494 180 M N 2.020 121.576 119.600 -0.073 0.000 2.394 180 M HA -0.078 4.400 4.480 -0.004 0.000 0.266 180 M C 1.610 177.895 176.300 -0.026 0.000 1.098 180 M CA 1.351 56.628 55.300 -0.038 0.000 1.149 180 M CB -0.018 32.571 32.600 -0.018 0.000 1.369 180 M HN 0.371 nan 8.290 nan 0.000 0.450 181 T N -1.890 112.629 114.554 -0.059 0.000 2.746 181 T HA -0.057 4.290 4.350 -0.004 0.000 0.267 181 T C 1.832 176.547 174.700 0.026 0.000 1.039 181 T CA 1.386 63.486 62.100 -0.000 0.000 1.142 181 T CB -1.438 67.449 68.868 0.033 0.000 0.866 181 T HN 0.495 nan 8.240 nan 0.000 0.444 182 G N 1.574 110.386 108.800 0.020 0.000 2.446 182 G HA2 0.005 3.963 3.960 -0.004 0.000 0.217 182 G HA3 0.005 3.963 3.960 -0.004 0.000 0.217 182 G C 1.953 176.864 174.900 0.018 0.000 1.168 182 G CA 0.999 46.114 45.100 0.025 0.000 0.771 182 G HN 0.740 nan 8.290 nan 0.000 0.551 183 A N 0.609 123.435 122.820 0.011 0.000 1.908 183 A HA 0.035 4.352 4.320 -0.004 0.000 0.218 183 A C 2.470 180.062 177.584 0.012 0.000 1.181 183 A CA 1.477 53.520 52.037 0.009 0.000 0.627 183 A CB -0.417 18.586 19.000 0.005 0.000 0.818 183 A HN 0.372 nan 8.150 nan 0.000 0.445 184 L N -0.642 120.591 121.223 0.017 0.000 1.976 184 L HA -0.211 4.127 4.340 -0.004 0.000 0.209 184 L C 3.000 179.884 176.870 0.023 0.000 1.071 184 L CA 1.553 56.406 54.840 0.021 0.000 0.746 184 L CB -1.426 40.653 42.059 0.033 0.000 0.890 184 L HN 0.620 nan 8.230 nan 0.000 0.432 185 N N 0.411 119.128 118.700 0.030 0.000 2.417 185 N HA -0.228 4.509 4.740 -0.004 0.000 0.187 185 N C 1.452 176.976 175.510 0.022 0.000 1.027 185 N CA 2.051 55.119 53.050 0.030 0.000 0.891 185 N CB -0.925 37.584 38.487 0.037 0.000 0.956 185 N HN 0.624 nan 8.380 nan 0.000 0.442 186 N N -0.807 117.904 118.700 0.018 0.000 2.413 186 N HA -0.068 4.669 4.740 -0.004 0.000 0.193 186 N C 2.168 177.683 175.510 0.010 0.000 1.043 186 N CA 1.005 54.062 53.050 0.013 0.000 0.910 186 N CB 0.000 38.494 38.487 0.011 0.000 1.111 186 N HN 0.495 nan 8.380 nan 0.000 0.452 187 S N 0.536 116.241 115.700 0.008 0.000 2.420 187 S HA -0.073 4.395 4.470 -0.004 0.000 0.237 187 S C 1.678 176.281 174.600 0.005 0.000 1.023 187 S CA 1.158 59.361 58.200 0.005 0.000 0.991 187 S CB -0.756 62.446 63.200 0.004 0.000 0.792 187 S HN 0.564 nan 8.310 nan 0.000 0.488 188 G N 0.376 109.181 108.800 0.008 0.000 2.147 188 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.244 188 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.244 188 G C 0.011 174.914 174.900 0.004 0.000 1.005 188 G CA 0.279 45.383 45.100 0.007 0.000 0.713 188 G HN 0.695 nan 8.290 nan 0.000 0.515 189 T N 1.030 115.587 114.554 0.004 0.000 2.749 189 T HA 0.528 4.876 4.350 -0.004 0.000 0.287 189 T C 0.459 175.159 174.700 0.001 0.000 0.970 189 T CA 0.525 62.624 62.100 -0.002 0.000 0.980 189 T CB 1.721 70.585 68.868 -0.007 0.000 0.924 189 T HN 0.506 nan 8.240 nan 0.000 0.456 190 T N 2.386 116.938 114.554 -0.004 0.000 2.832 190 T HA 0.582 4.930 4.350 -0.004 0.000 0.296 190 T C -0.082 174.606 174.700 -0.021 0.000 0.968 190 T CA -0.673 61.427 62.100 0.000 0.000 1.107 190 T CB 0.161 69.029 68.868 0.000 0.000 0.916 190 T HN 0.698 nan 8.240 nan 0.000 0.517 191 A N 5.720 128.533 122.820 -0.011 0.000 2.318 191 A HA 0.754 5.072 4.320 -0.004 0.000 0.324 191 A C -0.381 177.159 177.584 -0.075 0.000 1.170 191 A CA -0.821 51.169 52.037 -0.078 0.000 0.810 191 A CB 0.604 19.578 19.000 -0.044 0.000 1.198 191 A HN 0.896 nan 8.150 nan 0.000 0.484 192 I N 2.125 122.573 120.570 -0.202 0.000 2.389 192 I HA 0.374 4.541 4.170 -0.004 0.000 0.288 192 I C -1.253 174.681 176.117 -0.305 0.000 0.999 192 I CA -0.208 61.010 61.300 -0.136 0.000 1.129 192 I CB 1.442 39.382 38.000 -0.100 0.000 1.288 192 I HN 0.561 nan 8.210 nan 0.000 0.444 193 F N 6.355 126.284 119.950 -0.036 0.000 2.436 193 F HA 0.528 5.053 4.527 -0.004 0.000 0.340 193 F C 0.193 175.983 175.800 -0.016 0.000 1.113 193 F CA -0.519 57.459 58.000 -0.037 0.000 1.022 193 F CB 1.550 40.543 39.000 -0.011 0.000 1.128 193 F HN 0.188 nan 8.300 nan 0.000 0.466 194 I N 3.804 124.444 120.570 0.116 0.000 2.330 194 I HA 0.252 4.420 4.170 -0.004 0.000 0.289 194 I C -0.203 175.988 176.117 0.123 0.000 1.001 194 I CA -0.493 60.863 61.300 0.094 0.000 1.193 194 I CB 0.901 38.920 38.000 0.032 0.000 1.345 194 I HN 0.555 nan 8.210 nan 0.000 0.461 195 N N 4.600 123.392 118.700 0.154 0.000 2.518 195 N HA 0.495 5.232 4.740 -0.004 0.000 0.284 195 N C -0.959 174.630 175.510 0.132 0.000 1.230 195 N CA -0.457 52.675 53.050 0.137 0.000 0.941 195 N CB 1.793 40.372 38.487 0.153 0.000 1.219 195 N HN 0.485 nan 8.380 nan 0.000 0.560 196 Q N 0.168 120.018 119.800 0.082 0.000 2.451 196 Q HA 0.467 4.805 4.340 -0.004 0.000 0.281 196 Q C -0.383 175.636 176.000 0.031 0.000 1.099 196 Q CA -0.488 55.357 55.803 0.070 0.000 0.806 196 Q CB 1.676 30.441 28.738 0.045 0.000 1.419 196 Q HN 0.341 nan 8.270 nan 0.000 0.427 197 L N 2.295 123.541 121.223 0.038 0.000 2.653 197 L HA 0.266 4.604 4.340 -0.004 0.000 0.231 197 L C 1.602 178.470 176.870 -0.004 0.000 1.153 197 L CA 1.560 56.401 54.840 0.001 0.000 0.933 197 L CB -1.232 40.846 42.059 0.033 0.000 1.175 197 L HN 0.841 nan 8.230 nan 0.000 0.473 198 R N -1.064 119.439 120.500 0.004 0.000 4.183 198 R HA -0.334 4.003 4.340 -0.004 0.000 0.408 198 R C 0.935 177.238 176.300 0.006 0.000 0.870 198 R CA 2.916 59.018 56.100 0.003 0.000 1.788 198 R CB -2.331 27.966 30.300 -0.006 0.000 2.415 198 R HN 0.520 nan 8.270 nan 0.000 0.490 199 E N -3.388 116.816 120.200 0.006 0.000 2.892 199 E HA 0.845 5.192 4.350 -0.004 0.000 0.160 199 E C 1.026 177.634 176.600 0.012 0.000 0.783 199 E CA 0.861 57.266 56.400 0.008 0.000 0.983 199 E CB -0.320 29.382 29.700 0.003 0.000 1.958 199 E HN 1.935 nan 8.360 nan 0.000 0.371 200 K N -1.910 118.495 120.400 0.009 0.000 2.668 200 K HA 0.642 4.960 4.320 -0.004 0.000 0.142 200 K C 0.150 176.754 176.600 0.007 0.000 1.271 200 K CA 0.924 57.218 56.287 0.011 0.000 1.123 200 K CB -0.648 31.860 32.500 0.013 0.000 1.100 200 K HN 2.375 nan 8.250 nan 0.000 0.438 201 I N -0.813 119.760 120.570 0.005 0.000 2.335 201 I HA 0.512 4.679 4.170 -0.004 0.000 0.213 201 I C 0.148 176.265 176.117 0.001 0.000 1.481 201 I CA -0.274 61.027 61.300 0.003 0.000 1.300 201 I CB -0.506 37.496 38.000 0.003 0.000 1.905 201 I HN 0.982 nan 8.210 nan 0.000 0.350 202 G N -0.594 108.206 108.800 -0.001 0.000 2.753 202 G HA2 1.045 5.003 3.960 -0.004 0.000 0.285 202 G HA3 1.045 5.003 3.960 -0.004 0.000 0.285 202 G C 0.820 175.718 174.900 -0.004 0.000 1.344 202 G CA 0.467 45.565 45.100 -0.003 0.000 1.050 202 G HN 1.985 nan 8.290 nan 0.000 0.532 203 V N -3.209 116.702 119.914 -0.005 0.000 3.177 203 V HA 0.643 4.761 4.120 -0.004 0.000 0.220 203 V C 1.462 177.551 176.094 -0.009 0.000 1.395 203 V CA 1.812 64.109 62.300 -0.007 0.000 1.317 203 V CB -0.162 31.658 31.823 -0.005 0.000 1.148 203 V HN 1.389 nan 8.190 nan 0.000 0.499 204 M N -0.221 119.374 119.600 -0.009 0.000 3.951 204 M HA 0.830 5.308 4.480 -0.004 0.000 0.444 204 M C -0.578 175.715 176.300 -0.012 0.000 1.957 204 M CA -0.005 55.288 55.300 -0.011 0.000 0.521 204 M CB -0.167 32.427 32.600 -0.009 0.000 1.436 204 M HN 2.032 nan 8.290 nan 0.000 0.525 205 F N -1.446 118.495 119.950 -0.014 0.000 2.685 205 F HA 0.880 5.405 4.527 -0.004 0.000 0.315 205 F C 0.930 176.718 175.800 -0.019 0.000 1.126 205 F CA -1.430 56.561 58.000 -0.015 0.000 0.950 205 F CB 0.298 39.292 39.000 -0.009 0.000 1.360 205 F HN 1.478 nan 8.300 nan 0.000 0.469 206 G N 1.180 109.969 108.800 -0.019 0.000 2.939 206 G HA2 0.495 4.453 3.960 -0.004 0.000 0.321 206 G HA3 0.495 4.453 3.960 -0.004 0.000 0.321 206 G C 0.150 175.031 174.900 -0.031 0.000 0.238 206 G CA 1.385 46.472 45.100 -0.023 0.000 1.216 206 G HN 2.609 nan 8.290 nan 0.000 0.236 207 S N 3.256 118.932 115.700 -0.039 0.000 3.144 207 S HA 1.044 5.512 4.470 -0.004 0.000 0.325 207 S C -0.933 173.634 174.600 -0.054 0.000 1.161 207 S CA 0.086 58.255 58.200 -0.053 0.000 0.920 207 S CB 1.370 64.536 63.200 -0.056 0.000 1.340 207 S HN 1.477 nan 8.310 nan 0.000 0.681 208 P HA 0.445 nan 4.420 nan 0.000 0.535 208 P C 0.154 177.407 177.300 -0.077 0.000 0.480 208 P CA 1.731 64.796 63.100 -0.058 0.000 2.509 208 P CB -0.717 30.954 31.700 -0.049 0.000 1.141 209 E N -0.928 119.201 120.200 -0.118 0.000 2.479 209 E HA 0.515 4.863 4.350 -0.004 0.000 0.193 209 E C 1.185 177.670 176.600 -0.191 0.000 1.049 209 E CA 2.738 59.041 56.400 -0.161 0.000 0.870 209 E CB -0.454 29.112 29.700 -0.222 0.000 0.944 209 E HN 1.321 nan 8.360 nan 0.000 0.492 210 T N -4.058 110.385 114.554 -0.184 0.000 5.072 210 T HA 0.322 4.670 4.350 -0.004 0.000 0.269 210 T C 1.381 175.971 174.700 -0.183 0.000 2.131 210 T CA 1.101 63.080 62.100 -0.202 0.000 3.484 210 T CB -1.217 67.451 68.868 -0.335 0.000 0.454 210 T HN 1.250 nan 8.240 nan 0.000 0.803 211 T N 0.725 115.159 114.554 -0.199 0.000 2.678 211 T HA 0.609 4.957 4.350 -0.004 0.000 0.260 211 T C 0.769 175.416 174.700 -0.088 0.000 0.932 211 T CA 0.720 62.738 62.100 -0.137 0.000 1.043 211 T CB -0.073 68.711 68.868 -0.140 0.000 1.413 211 T HN 0.539 nan 8.240 nan 0.000 0.568 212 T N 1.283 115.801 114.554 -0.059 0.000 4.456 212 T HA 0.405 4.753 4.350 -0.004 0.000 0.241 212 T C 1.483 176.170 174.700 -0.022 0.000 0.793 212 T CA 0.750 62.830 62.100 -0.033 0.000 0.924 212 T CB -1.336 67.521 68.868 -0.018 0.000 1.362 212 T HN 1.890 nan 8.240 nan 0.000 0.754 213 G N 0.563 109.349 108.800 -0.024 0.000 2.195 213 G HA2 -0.164 3.794 3.960 -0.004 0.000 0.224 213 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.224 213 G C 0.710 175.599 174.900 -0.019 0.000 0.990 213 G CA -0.348 44.745 45.100 -0.011 0.000 0.639 213 G HN 0.910 nan 8.290 nan 0.000 0.514 214 G N 0.164 108.941 108.800 -0.038 0.000 3.496 214 G HA2 0.532 4.489 3.960 -0.004 0.000 0.273 214 G HA3 0.532 4.489 3.960 -0.004 0.000 0.273 214 G C 1.169 176.039 174.900 -0.051 0.000 1.279 214 G CA 1.385 46.452 45.100 -0.056 0.000 1.041 214 G HN 1.211 nan 8.290 nan 0.000 0.539 215 K N -0.229 120.161 120.400 -0.016 0.000 2.362 215 K HA 0.403 4.721 4.320 -0.004 0.000 0.200 215 K C 2.303 178.959 176.600 0.093 0.000 1.046 215 K CA 1.471 57.760 56.287 0.004 0.000 0.952 215 K CB -0.236 32.291 32.500 0.047 0.000 0.753 215 K HN 0.489 nan 8.250 nan 0.000 0.466 216 A N -0.103 122.787 122.820 0.117 0.000 1.997 216 A HA 0.300 4.618 4.320 -0.004 0.000 0.212 216 A C 2.159 179.879 177.584 0.227 0.000 1.178 216 A CA 0.928 53.108 52.037 0.239 0.000 0.698 216 A CB -0.062 19.088 19.000 0.250 0.000 0.842 216 A HN 0.405 nan 8.150 nan 0.000 0.458 217 L N 0.440 121.699 121.223 0.059 0.000 2.131 217 L HA -0.090 4.248 4.340 -0.004 0.000 0.210 217 L C 2.125 178.975 176.870 -0.034 0.000 1.092 217 L CA 2.259 57.087 54.840 -0.020 0.000 0.759 217 L CB -0.570 41.401 42.059 -0.146 0.000 0.903 217 L HN 0.409 nan 8.230 nan 0.000 0.435 218 K N -1.130 119.179 120.400 -0.153 0.000 2.103 218 K HA -0.222 4.096 4.320 -0.004 0.000 0.207 218 K C 1.932 178.285 176.600 -0.413 0.000 1.048 218 K CA 1.968 58.049 56.287 -0.342 0.000 0.930 218 K CB -0.221 31.918 32.500 -0.601 0.000 0.716 218 K HN 0.371 nan 8.250 nan 0.000 0.444 219 F N -0.935 118.974 119.950 -0.068 0.000 2.262 219 F HA 0.013 4.537 4.527 -0.005 0.000 0.292 219 F C 1.999 177.714 175.800 -0.142 0.000 1.081 219 F CA 0.442 58.358 58.000 -0.140 0.000 1.355 219 F CB -0.683 38.167 39.000 -0.249 0.000 1.069 219 F HN -0.057 nan 8.300 nan 0.000 0.506 220 Y N 0.836 121.219 120.300 0.140 0.000 2.242 220 Y HA 0.102 4.649 4.550 -0.005 0.000 0.291 220 Y C 1.782 177.707 175.900 0.042 0.000 1.137 220 Y CA -0.034 58.108 58.100 0.069 0.000 1.181 220 Y CB -1.133 37.337 38.460 0.016 0.000 0.989 220 Y HN -0.093 nan 8.280 nan 0.000 0.527 221 A N -0.053 122.864 122.820 0.163 0.000 2.548 221 A HA 0.099 4.417 4.320 -0.004 0.000 0.247 221 A C 1.359 178.989 177.584 0.077 0.000 1.067 221 A CA 0.674 52.773 52.037 0.104 0.000 0.757 221 A CB 0.010 19.047 19.000 0.062 0.000 0.996 221 A HN 0.370 nan 8.150 nan 0.000 0.504 222 S N 0.768 116.513 115.700 0.075 0.000 2.478 222 S HA 0.186 4.653 4.470 -0.004 0.000 0.222 222 S C 0.344 174.956 174.600 0.020 0.000 1.008 222 S CA 0.582 58.811 58.200 0.049 0.000 0.928 222 S CB 0.090 63.323 63.200 0.054 0.000 0.781 222 S HN 0.592 nan 8.310 nan 0.000 0.518 223 V N 1.846 121.775 119.914 0.024 0.000 2.733 223 V HA 0.458 4.576 4.120 -0.004 0.000 0.306 223 V C -0.900 175.202 176.094 0.014 0.000 1.084 223 V CA -0.832 61.469 62.300 0.002 0.000 0.905 223 V CB 2.134 33.958 31.823 0.001 0.000 1.010 223 V HN 0.116 nan 8.190 nan 0.000 0.424 224 R N 3.965 124.462 120.500 -0.004 0.000 2.476 224 R HA 0.685 5.022 4.340 -0.004 0.000 0.305 224 R C -1.710 174.548 176.300 -0.069 0.000 0.965 224 R CA -0.802 55.306 56.100 0.014 0.000 0.867 224 R CB 1.966 32.317 30.300 0.084 0.000 1.176 224 R HN 0.395 nan 8.270 nan 0.000 0.447 225 L N 2.063 123.194 121.223 -0.153 0.000 2.309 225 L HA 0.307 4.644 4.340 -0.004 0.000 0.282 225 L C -0.026 176.519 176.870 -0.542 0.000 1.036 225 L CA -0.227 54.478 54.840 -0.225 0.000 0.806 225 L CB 1.327 43.313 42.059 -0.122 0.000 1.220 225 L HN 0.479 nan 8.230 nan 0.000 0.429 226 D N 2.598 122.739 120.400 -0.431 0.000 2.472 226 D HA 0.261 4.898 4.640 -0.004 0.000 0.234 226 D C -1.088 175.068 176.300 -0.240 0.000 1.088 226 D CA -0.253 53.432 54.000 -0.526 0.000 0.882 226 D CB 1.036 41.709 40.800 -0.212 0.000 1.037 226 D HN 0.146 nan 8.370 nan 0.000 0.520 227 V N 4.841 124.626 119.914 -0.215 0.000 2.432 227 V HA 0.521 4.639 4.120 -0.004 0.000 0.275 227 V C 0.539 176.599 176.094 -0.056 0.000 1.043 227 V CA -0.425 61.817 62.300 -0.097 0.000 0.925 227 V CB 1.057 32.854 31.823 -0.044 0.000 0.985 227 V HN 0.360 nan 8.190 nan 0.000 0.466 228 R N 3.535 123.994 120.500 -0.068 0.000 2.626 228 R HA 0.511 4.848 4.340 -0.004 0.000 0.274 228 R C -0.895 175.360 176.300 -0.075 0.000 1.031 228 R CA -0.955 55.118 56.100 -0.045 0.000 0.898 228 R CB 2.687 32.974 30.300 -0.022 0.000 1.222 228 R HN 0.615 nan 8.270 nan 0.000 0.455 229 R N 1.656 122.123 120.500 -0.054 0.000 2.340 229 R HA 0.168 4.506 4.340 -0.004 0.000 0.300 229 R C 0.674 176.940 176.300 -0.055 0.000 1.069 229 R CA -0.162 55.898 56.100 -0.068 0.000 0.984 229 R CB 0.933 31.207 30.300 -0.043 0.000 1.003 229 R HN 0.472 nan 8.270 nan 0.000 0.459 230 I N 1.282 121.810 120.570 -0.070 0.000 2.899 230 I HA 0.099 4.267 4.170 -0.004 0.000 0.257 230 I C -0.025 176.073 176.117 -0.033 0.000 1.115 230 I CA 1.200 62.471 61.300 -0.050 0.000 1.451 230 I CB 0.473 38.437 38.000 -0.060 0.000 1.251 230 I HN 0.544 nan 8.210 nan 0.000 0.456 231 E N -0.359 119.819 120.200 -0.037 0.000 2.312 231 E HA 0.397 4.745 4.350 -0.004 0.000 0.267 231 E C -1.067 175.526 176.600 -0.011 0.000 0.894 231 E CA -0.639 55.751 56.400 -0.017 0.000 0.773 231 E CB 1.793 31.486 29.700 -0.013 0.000 1.241 231 E HN -0.042 nan 8.360 nan 0.000 0.432 232 T N 2.828 117.389 114.554 0.011 0.000 2.811 232 T HA 0.193 4.540 4.350 -0.004 0.000 0.309 232 T C 0.182 174.907 174.700 0.042 0.000 1.005 232 T CA -0.669 61.453 62.100 0.036 0.000 0.955 232 T CB -0.076 68.829 68.868 0.062 0.000 0.970 232 T HN 0.123 nan 8.240 nan 0.000 0.496 233 L N 3.128 124.370 121.223 0.032 0.000 2.516 233 L HA 0.364 4.701 4.340 -0.004 0.000 0.288 233 L C 0.708 177.616 176.870 0.064 0.000 1.246 233 L CA 0.612 55.474 54.840 0.038 0.000 0.844 233 L CB -0.701 41.373 42.059 0.024 0.000 1.106 233 L HN 0.756 nan 8.230 nan 0.000 0.509 234 K N 0.309 120.739 120.400 0.050 0.000 2.656 234 K HA 0.518 4.836 4.320 -0.004 0.000 0.253 234 K C -0.232 176.391 176.600 0.039 0.000 1.002 234 K CA 0.007 56.324 56.287 0.050 0.000 0.880 234 K CB 0.411 32.935 32.500 0.040 0.000 1.232 234 K HN 0.711 nan 8.250 nan 0.000 0.456 235 D N 0.901 121.325 120.400 0.040 0.000 2.845 235 D HA 0.469 5.107 4.640 -0.004 0.000 0.235 235 D C 1.385 177.699 176.300 0.024 0.000 1.158 235 D CA 0.544 54.563 54.000 0.031 0.000 0.990 235 D CB -0.662 40.158 40.800 0.033 0.000 1.094 235 D HN 2.045 nan 8.370 nan 0.000 0.486 236 G N -0.097 108.716 108.800 0.021 0.000 2.216 236 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.269 236 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.269 236 G C 1.206 176.115 174.900 0.015 0.000 0.981 236 G CA 1.935 47.045 45.100 0.016 0.000 0.658 236 G HN 1.099 nan 8.290 nan 0.000 0.539 237 T N -2.378 112.187 114.554 0.019 0.000 3.257 237 T HA 0.459 4.807 4.350 -0.004 0.000 0.176 237 T C 0.520 175.230 174.700 0.017 0.000 0.892 237 T CA 1.392 63.502 62.100 0.016 0.000 1.147 237 T CB 0.631 69.509 68.868 0.016 0.000 1.840 237 T HN 0.158 nan 8.240 nan 0.000 0.375 238 D N -0.063 120.351 120.400 0.023 0.000 3.374 238 D HA 0.540 5.177 4.640 -0.004 0.000 0.259 238 D C -0.893 175.436 176.300 0.049 0.000 1.376 238 D CA -0.377 53.636 54.000 0.022 0.000 1.030 238 D CB 0.498 41.298 40.800 0.000 0.000 1.281 238 D HN 0.540 nan 8.370 nan 0.000 0.637 239 A N 1.056 123.904 122.820 0.046 0.000 2.395 239 A HA 0.385 4.702 4.320 -0.004 0.000 0.286 239 A C 0.958 178.682 177.584 0.233 0.000 1.193 239 A CA -0.180 51.937 52.037 0.134 0.000 0.852 239 A CB -0.267 18.768 19.000 0.059 0.000 1.118 239 A HN 0.354 nan 8.150 nan 0.000 0.524 240 V N 0.771 120.856 119.914 0.285 0.000 3.605 240 V HA 0.650 4.768 4.120 -0.004 0.000 0.284 240 V C 0.761 177.013 176.094 0.263 0.000 1.386 240 V CA 0.761 63.225 62.300 0.273 0.000 1.053 240 V CB -0.820 31.079 31.823 0.127 0.000 0.857 240 V HN 1.715 nan 8.190 nan 0.000 0.436 241 G N 0.378 109.260 108.800 0.138 0.000 2.398 241 G HA2 0.318 4.276 3.960 -0.004 0.000 0.251 241 G HA3 0.318 4.276 3.960 -0.004 0.000 0.251 241 G C -2.125 172.599 174.900 -0.293 0.000 1.277 241 G CA -0.326 44.509 45.100 -0.442 0.000 0.927 241 G HN 0.475 nan 8.290 nan 0.000 0.477 242 N N -0.965 117.588 118.700 -0.245 0.000 2.405 242 N HA 0.631 5.369 4.740 -0.004 0.000 0.274 242 N C -0.982 174.463 175.510 -0.108 0.000 1.170 242 N CA -0.863 52.105 53.050 -0.137 0.000 0.848 242 N CB 2.077 40.477 38.487 -0.146 0.000 1.629 242 N HN 0.593 nan 8.380 nan 0.000 0.481 243 R N 0.255 120.699 120.500 -0.092 0.000 2.265 243 R HA 0.513 4.851 4.340 -0.004 0.000 0.314 243 R C -0.938 175.248 176.300 -0.188 0.000 1.053 243 R CA 0.106 56.136 56.100 -0.118 0.000 0.931 243 R CB 0.287 30.537 30.300 -0.083 0.000 1.024 243 R HN 0.597 nan 8.270 nan 0.000 0.457 244 T N 4.895 119.243 114.554 -0.344 0.000 2.794 244 T HA 0.411 4.759 4.350 -0.004 0.000 0.280 244 T C -0.511 173.854 174.700 -0.559 0.000 0.987 244 T CA -0.622 61.210 62.100 -0.448 0.000 0.993 244 T CB 0.992 69.524 68.868 -0.559 0.000 0.939 244 T HN 0.439 nan 8.240 nan 0.000 0.449 245 R N 2.243 122.544 120.500 -0.332 0.000 2.532 245 R HA 0.727 5.065 4.340 -0.004 0.000 0.295 245 R C -1.630 174.547 176.300 -0.205 0.000 0.968 245 R CA -0.532 55.416 56.100 -0.253 0.000 0.916 245 R CB 0.926 31.146 30.300 -0.134 0.000 1.124 245 R HN 0.432 nan 8.270 nan 0.000 0.463 246 V N 4.189 124.017 119.914 -0.143 0.000 2.577 246 V HA 0.342 4.459 4.120 -0.004 0.000 0.303 246 V C -0.810 175.269 176.094 -0.025 0.000 1.042 246 V CA -0.823 61.438 62.300 -0.066 0.000 0.872 246 V CB 1.885 33.720 31.823 0.020 0.000 0.998 246 V HN 0.723 nan 8.190 nan 0.000 0.423 247 K N 3.154 123.535 120.400 -0.033 0.000 2.274 247 K HA 0.640 4.958 4.320 -0.004 0.000 0.262 247 K C -0.994 175.599 176.600 -0.013 0.000 0.961 247 K CA -0.560 55.730 56.287 0.004 0.000 0.833 247 K CB 2.057 34.577 32.500 0.033 0.000 1.102 247 K HN 0.496 nan 8.250 nan 0.000 0.436 248 V N 7.617 127.531 119.914 0.000 0.000 2.267 248 V HA 0.054 4.172 4.120 -0.004 0.000 0.254 248 V C 0.779 176.838 176.094 -0.058 0.000 1.144 248 V CA -0.169 62.108 62.300 -0.040 0.000 0.992 248 V CB 0.575 32.370 31.823 -0.046 0.000 1.199 248 V HN 0.706 nan 8.190 nan 0.000 0.493 249 V N 3.189 123.093 119.914 -0.017 0.000 3.305 249 V HA 0.286 4.404 4.120 -0.004 0.000 0.269 249 V C 0.735 176.761 176.094 -0.114 0.000 1.157 249 V CA 1.046 63.366 62.300 0.035 0.000 1.157 249 V CB -0.878 31.032 31.823 0.145 0.000 0.772 249 V HN 0.775 nan 8.190 nan 0.000 0.498 250 K N 1.039 121.350 120.400 -0.148 0.000 2.589 250 K HA 0.420 4.738 4.320 -0.004 0.000 0.253 250 K C -1.789 174.726 176.600 -0.142 0.000 0.974 250 K CA -0.449 55.737 56.287 -0.168 0.000 0.835 250 K CB 1.415 33.870 32.500 -0.074 0.000 1.272 250 K HN 0.227 nan 8.250 nan 0.000 0.444 251 N N 3.761 122.359 118.700 -0.171 0.000 2.549 251 N HA 0.229 4.967 4.740 -0.004 0.000 0.290 251 N C -0.586 174.875 175.510 -0.081 0.000 1.122 251 N CA -0.457 52.528 53.050 -0.108 0.000 0.885 251 N CB 1.539 39.955 38.487 -0.119 0.000 1.455 251 N HN 0.557 nan 8.380 nan 0.000 0.521 252 K N 1.834 122.211 120.400 -0.037 0.000 2.404 252 K HA 0.137 4.454 4.320 -0.004 0.000 0.194 252 K C 0.904 177.502 176.600 -0.003 0.000 1.023 252 K CA 0.251 56.529 56.287 -0.014 0.000 1.094 252 K CB 0.568 33.075 32.500 0.011 0.000 0.841 252 K HN 0.338 nan 8.250 nan 0.000 0.523 253 V N -0.067 119.842 119.914 -0.009 0.000 3.578 253 V HA 0.136 4.254 4.120 -0.004 0.000 0.290 253 V C -0.212 175.879 176.094 -0.006 0.000 1.376 253 V CA 0.314 62.613 62.300 -0.001 0.000 1.083 253 V CB 0.407 32.231 31.823 0.002 0.000 0.911 253 V HN 0.236 nan 8.190 nan 0.000 0.433 254 S N 0.451 116.140 115.700 -0.018 0.000 2.586 254 S HA 0.410 4.877 4.470 -0.004 0.000 0.277 254 S C -3.227 171.351 174.600 -0.037 0.000 1.131 254 S CA -0.731 57.459 58.200 -0.017 0.000 0.848 254 S CB 1.934 65.127 63.200 -0.012 0.000 1.091 254 S HN 0.085 nan 8.310 nan 0.000 0.453 255 P HA 0.168 nan 4.420 nan 0.000 0.261 255 P C -2.466 174.783 177.300 -0.086 0.000 1.165 255 P CA -0.345 62.734 63.100 -0.033 0.000 0.759 255 P CB -0.457 31.251 31.700 0.014 0.000 0.772 256 P HA 0.221 nan 4.420 nan 0.000 0.317 256 P C 0.042 177.169 177.300 -0.288 0.000 1.307 256 P CA -0.389 62.458 63.100 -0.421 0.000 0.749 256 P CB 0.377 31.552 31.700 -0.874 0.000 1.377 257 F N -5.327 114.631 119.950 0.014 0.000 2.973 257 F HA -0.200 4.324 4.527 -0.005 0.000 0.299 257 F C 0.535 176.343 175.800 0.014 0.000 0.737 257 F CA 0.594 58.602 58.000 0.013 0.000 1.151 257 F CB -2.749 36.258 39.000 0.013 0.000 1.440 257 F HN 0.204 nan 8.300 nan 0.000 0.367 258 K N 1.132 121.597 120.400 0.108 0.000 2.185 258 K HA 0.506 4.823 4.320 -0.004 0.000 0.271 258 K C 0.350 176.992 176.600 0.070 0.000 1.013 258 K CA -0.027 56.311 56.287 0.084 0.000 0.943 258 K CB 0.645 33.176 32.500 0.051 0.000 0.998 258 K HN 0.301 nan 8.250 nan 0.000 0.468 259 Q N 0.524 120.362 119.800 0.065 0.000 2.348 259 Q HA 0.792 5.130 4.340 -0.004 0.000 0.271 259 Q C -1.278 174.751 176.000 0.049 0.000 1.067 259 Q CA -1.277 54.555 55.803 0.048 0.000 0.839 259 Q CB 2.258 31.020 28.738 0.039 0.000 1.354 259 Q HN 0.624 nan 8.270 nan 0.000 0.447 260 A N 1.590 124.434 122.820 0.041 0.000 2.515 260 A HA 0.645 4.962 4.320 -0.004 0.000 0.298 260 A C -1.399 176.182 177.584 -0.005 0.000 1.059 260 A CA -0.594 51.487 52.037 0.072 0.000 0.698 260 A CB 1.747 20.839 19.000 0.153 0.000 1.289 260 A HN 0.703 nan 8.150 nan 0.000 0.404 261 E N -0.025 120.177 120.200 0.003 0.000 2.343 261 E HA 0.782 5.130 4.350 -0.004 0.000 0.270 261 E C -1.649 174.939 176.600 -0.021 0.000 0.895 261 E CA -0.538 55.764 56.400 -0.163 0.000 0.767 261 E CB 2.527 32.170 29.700 -0.094 0.000 1.248 261 E HN 0.743 nan 8.360 nan 0.000 0.440 262 F N -1.007 118.926 119.950 -0.028 0.000 2.725 262 F HA 0.297 4.822 4.527 -0.004 0.000 0.311 262 F C -1.736 174.041 175.800 -0.039 0.000 1.121 262 F CA -1.342 56.635 58.000 -0.039 0.000 0.978 262 F CB 0.663 39.632 39.000 -0.052 0.000 1.274 262 F HN 0.141 nan 8.300 nan 0.000 0.440 263 D N 2.994 123.502 120.400 0.181 0.000 2.193 263 D HA 0.547 5.184 4.640 -0.004 0.000 0.249 263 D C -0.306 176.088 176.300 0.158 0.000 1.034 263 D CA -0.116 53.938 54.000 0.089 0.000 0.902 263 D CB 2.770 43.585 40.800 0.025 0.000 1.182 263 D HN 0.619 nan 8.370 nan 0.000 0.436 264 I N 1.320 121.941 120.570 0.085 0.000 2.339 264 I HA 0.108 4.276 4.170 -0.004 0.000 0.290 264 I C -0.232 175.871 176.117 -0.023 0.000 0.994 264 I CA -0.962 60.389 61.300 0.085 0.000 1.191 264 I CB 1.587 39.641 38.000 0.089 0.000 1.343 264 I HN 0.105 nan 8.210 nan 0.000 0.458 265 L N 6.956 128.198 121.223 0.031 0.000 2.281 265 L HA 0.250 4.588 4.340 -0.004 0.000 0.285 265 L C -0.159 176.757 176.870 0.076 0.000 1.074 265 L CA -0.244 54.615 54.840 0.032 0.000 0.817 265 L CB 0.150 42.249 42.059 0.067 0.000 1.168 265 L HN 0.475 nan 8.230 nan 0.000 0.434 266 Y N 2.817 123.164 120.300 0.079 0.000 2.852 266 Y HA 0.037 4.584 4.550 -0.005 0.000 0.343 266 Y C 1.614 177.570 175.900 0.093 0.000 1.280 266 Y CA 1.399 59.536 58.100 0.063 0.000 1.604 266 Y CB 0.285 38.761 38.460 0.026 0.000 1.216 266 Y HN 0.914 nan 8.280 nan 0.000 0.541 267 G N 2.752 111.742 108.800 0.317 0.000 2.184 267 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.264 267 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.264 267 G C 0.690 175.772 174.900 0.304 0.000 0.975 267 G CA 0.697 45.990 45.100 0.322 0.000 0.642 267 G HN 0.653 nan 8.290 nan 0.000 0.536 268 Q N -1.331 118.624 119.800 0.258 0.000 2.404 268 Q HA 0.452 4.789 4.340 -0.004 0.000 0.262 268 Q C 1.298 177.352 176.000 0.090 0.000 0.846 268 Q CA 0.653 56.534 55.803 0.130 0.000 0.978 268 Q CB 1.555 30.348 28.738 0.092 0.000 1.156 268 Q HN 1.642 nan 8.270 nan 0.000 0.548 269 G N 1.470 110.371 108.800 0.169 0.000 2.549 269 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.404 269 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.404 269 G C -0.684 174.332 174.900 0.194 0.000 1.292 269 G CA -0.864 44.356 45.100 0.200 0.000 0.935 269 G HN 0.151 nan 8.290 nan 0.000 0.512 270 I N 1.856 122.576 120.570 0.250 0.000 2.705 270 I HA 0.146 4.314 4.170 -0.004 0.000 0.291 270 I C 1.583 177.628 176.117 -0.120 0.000 1.146 270 I CA 0.852 62.130 61.300 -0.038 0.000 1.383 270 I CB 0.407 38.149 38.000 -0.430 0.000 1.454 270 I HN 0.649 nan 8.210 nan 0.000 0.581 271 S N 7.123 122.809 115.700 -0.023 0.000 2.752 271 S HA -0.064 4.404 4.470 -0.004 0.000 0.329 271 S C 1.586 176.130 174.600 -0.094 0.000 1.204 271 S CA -0.064 58.111 58.200 -0.041 0.000 1.252 271 S CB 0.054 63.251 63.200 -0.004 0.000 1.053 271 S HN 0.714 nan 8.310 nan 0.000 0.533 272 R N 3.610 124.033 120.500 -0.129 0.000 2.070 272 R HA -0.139 4.199 4.340 -0.004 0.000 0.232 272 R C 1.617 177.850 176.300 -0.112 0.000 1.138 272 R CA 2.116 58.126 56.100 -0.150 0.000 0.936 272 R CB -0.526 29.683 30.300 -0.150 0.000 0.839 272 R HN 0.677 nan 8.270 nan 0.000 0.429 273 E N -0.181 119.963 120.200 -0.092 0.000 2.095 273 E HA -0.206 4.141 4.350 -0.004 0.000 0.212 273 E C 1.849 178.398 176.600 -0.085 0.000 1.044 273 E CA 1.874 58.225 56.400 -0.082 0.000 0.857 273 E CB -0.940 28.723 29.700 -0.062 0.000 0.764 273 E HN 0.644 nan 8.360 nan 0.000 0.462 274 G N -0.344 108.413 108.800 -0.071 0.000 2.469 274 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.219 274 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.219 274 G C 1.773 176.640 174.900 -0.054 0.000 1.150 274 G CA 1.244 46.304 45.100 -0.066 0.000 0.763 274 G HN 0.367 nan 8.290 nan 0.000 0.561 275 S N -0.421 115.250 115.700 -0.048 0.000 2.399 275 S HA -0.005 4.463 4.470 -0.004 0.000 0.231 275 S C 2.300 176.859 174.600 -0.068 0.000 1.022 275 S CA 0.603 58.780 58.200 -0.039 0.000 0.983 275 S CB -0.179 62.976 63.200 -0.075 0.000 0.803 275 S HN 0.163 nan 8.310 nan 0.000 0.480 276 L N 1.028 122.194 121.223 -0.096 0.000 2.109 276 L HA 0.053 4.390 4.340 -0.004 0.000 0.207 276 L C 2.138 178.948 176.870 -0.100 0.000 1.086 276 L CA 1.326 56.096 54.840 -0.117 0.000 0.760 276 L CB -1.162 40.818 42.059 -0.132 0.000 0.910 276 L HN 0.409 nan 8.230 nan 0.000 0.437 277 I N -0.274 120.236 120.570 -0.099 0.000 2.133 277 I HA -0.284 3.883 4.170 -0.004 0.000 0.238 277 I C 2.233 178.331 176.117 -0.031 0.000 1.074 277 I CA 1.137 62.374 61.300 -0.105 0.000 1.342 277 I CB -0.382 37.479 38.000 -0.232 0.000 1.053 277 I HN 0.224 nan 8.210 nan 0.000 0.404 278 D N 0.791 121.177 120.400 -0.023 0.000 2.116 278 D HA -0.207 4.431 4.640 -0.004 0.000 0.193 278 D C 2.213 178.557 176.300 0.073 0.000 0.998 278 D CA 1.510 55.531 54.000 0.036 0.000 0.836 278 D CB -0.191 40.629 40.800 0.034 0.000 0.951 278 D HN 0.261 nan 8.370 nan 0.000 0.449 279 M N 0.234 119.854 119.600 0.034 0.000 2.254 279 M HA 0.007 4.484 4.480 -0.004 0.000 0.265 279 M C 2.410 178.755 176.300 0.076 0.000 1.066 279 M CA 0.768 56.089 55.300 0.035 0.000 1.123 279 M CB -1.191 31.352 32.600 -0.095 0.000 1.388 279 M HN -0.013 nan 8.290 nan 0.000 0.425 280 G N 0.427 109.252 108.800 0.041 0.000 2.442 280 G HA2 -0.117 3.841 3.960 -0.004 0.000 0.219 280 G HA3 -0.117 3.841 3.960 -0.004 0.000 0.219 280 G C 1.557 176.608 174.900 0.252 0.000 1.141 280 G CA 1.456 46.618 45.100 0.105 0.000 0.763 280 G HN 0.457 nan 8.290 nan 0.000 0.554 281 V N -2.725 117.318 119.914 0.216 0.000 2.825 281 V HA 0.243 4.360 4.120 -0.004 0.000 0.246 281 V C 1.952 178.180 176.094 0.222 0.000 1.068 281 V CA 1.307 63.745 62.300 0.231 0.000 1.088 281 V CB 0.018 31.975 31.823 0.223 0.000 0.733 281 V HN 0.098 nan 8.190 nan 0.000 0.468 282 E N 0.451 120.793 120.200 0.237 0.000 2.515 282 E HA -0.095 4.253 4.350 -0.004 0.000 0.201 282 E C 0.737 177.507 176.600 0.282 0.000 1.071 282 E CA 0.861 57.404 56.400 0.238 0.000 0.880 282 E CB -0.168 29.686 29.700 0.257 0.000 0.828 282 E HN 0.883 nan 8.360 nan 0.000 0.540 283 H N -2.607 116.575 119.070 0.188 0.000 3.367 283 H HA 0.233 4.787 4.556 -0.004 0.000 0.257 283 H C 1.115 176.568 175.328 0.208 0.000 1.201 283 H CA 0.457 56.651 56.048 0.242 0.000 1.102 283 H CB 1.363 31.351 29.762 0.376 0.000 1.656 283 H HN 0.181 nan 8.280 nan 0.000 0.662 284 G N 0.473 109.423 108.800 0.250 0.000 2.454 284 G HA2 -0.419 3.539 3.960 -0.004 0.000 0.225 284 G HA3 -0.419 3.539 3.960 -0.004 0.000 0.225 284 G C 1.208 176.188 174.900 0.133 0.000 1.138 284 G CA 0.406 45.567 45.100 0.101 0.000 0.667 284 G HN 0.280 nan 8.290 nan 0.000 0.512 285 F N 1.342 121.399 119.950 0.180 0.000 2.106 285 F HA 0.017 4.542 4.527 -0.004 0.000 0.299 285 F C 1.883 177.871 175.800 0.313 0.000 1.082 285 F CA 1.688 59.836 58.000 0.246 0.000 1.244 285 F CB -0.365 38.795 39.000 0.266 0.000 0.997 285 F HN 0.264 nan 8.300 nan 0.000 0.486 286 I N -0.384 120.450 120.570 0.441 0.000 2.607 286 I HA 0.396 4.564 4.170 -0.004 0.000 0.305 286 I C -0.212 176.060 176.117 0.258 0.000 0.995 286 I CA -0.826 60.692 61.300 0.364 0.000 1.148 286 I CB 1.799 39.985 38.000 0.309 0.000 1.323 286 I HN -0.175 nan 8.210 nan 0.000 0.461 287 R N 3.365 124.000 120.500 0.226 0.000 2.502 287 R HA 0.448 4.786 4.340 -0.004 0.000 0.298 287 R C -0.766 175.608 176.300 0.123 0.000 1.018 287 R CA -0.854 55.334 56.100 0.146 0.000 0.899 287 R CB 1.591 31.942 30.300 0.084 0.000 1.181 287 R HN 0.604 nan 8.270 nan 0.000 0.444 288 K N 1.016 121.461 120.400 0.074 0.000 2.250 288 K HA 0.176 4.493 4.320 -0.004 0.000 0.280 288 K C 0.441 176.987 176.600 -0.090 0.000 1.098 288 K CA -0.617 55.605 56.287 -0.108 0.000 0.916 288 K CB 0.656 33.033 32.500 -0.205 0.000 1.209 288 K HN 0.725 nan 8.250 nan 0.000 0.461 289 S N 1.193 116.861 115.700 -0.053 0.000 3.149 289 S HA 0.463 4.931 4.470 -0.004 0.000 0.228 289 S C 0.865 175.464 174.600 -0.001 0.000 1.393 289 S CA -0.072 58.118 58.200 -0.017 0.000 1.224 289 S CB -1.076 62.118 63.200 -0.010 0.000 1.112 289 S HN 2.104 nan 8.310 nan 0.000 0.502 290 G N 0.740 109.498 108.800 -0.069 0.000 2.738 290 G HA2 -0.077 3.881 3.960 -0.004 0.000 0.262 290 G HA3 -0.077 3.881 3.960 -0.004 0.000 0.262 290 G C 0.502 175.340 174.900 -0.102 0.000 1.032 290 G CA -0.298 44.764 45.100 -0.063 0.000 1.278 290 G HN 1.280 nan 8.290 nan 0.000 0.537 291 S N -1.602 113.933 115.700 -0.275 0.000 2.298 291 S HA -0.256 4.212 4.470 -0.004 0.000 0.240 291 S C 0.853 175.173 174.600 -0.467 0.000 1.197 291 S CA 2.042 60.034 58.200 -0.347 0.000 1.575 291 S CB -1.348 61.738 63.200 -0.189 0.000 2.016 291 S HN 1.286 nan 8.310 nan 0.000 0.604 292 W N 2.048 123.125 121.300 -0.372 0.000 2.367 292 W HA 0.598 5.255 4.660 -0.004 0.000 0.329 292 W C -0.427 175.901 176.519 -0.319 0.000 1.066 292 W CA -0.552 56.648 57.345 -0.241 0.000 1.435 292 W CB 0.192 29.574 29.460 -0.130 0.000 1.296 292 W HN 0.069 nan 8.180 nan 0.000 0.401 293 F N 3.108 123.194 119.950 0.227 0.000 2.420 293 F HA 0.396 4.921 4.527 -0.004 0.000 0.352 293 F C 1.052 176.956 175.800 0.174 0.000 1.108 293 F CA -0.440 57.652 58.000 0.153 0.000 1.162 293 F CB 0.860 39.901 39.000 0.068 0.000 1.118 293 F HN 0.061 nan 8.300 nan 0.000 0.510 294 T N 0.339 115.069 114.554 0.292 0.000 2.901 294 T HA 0.580 4.928 4.350 -0.004 0.000 0.293 294 T C -1.772 173.083 174.700 0.258 0.000 1.084 294 T CA -0.839 61.384 62.100 0.205 0.000 1.008 294 T CB 1.931 70.859 68.868 0.100 0.000 1.170 294 T HN 0.431 nan 8.240 nan 0.000 0.509 295 Y N 2.009 122.347 120.300 0.064 0.000 2.322 295 Y HA 0.351 4.898 4.550 -0.004 0.000 0.324 295 Y C 0.140 176.079 175.900 0.066 0.000 1.027 295 Y CA -1.156 56.994 58.100 0.084 0.000 1.179 295 Y CB 0.982 39.499 38.460 0.094 0.000 1.136 295 Y HN 1.087 nan 8.280 nan 0.000 0.449 296 E N 4.260 124.218 120.200 -0.404 0.000 2.023 296 E HA -0.200 4.147 4.350 -0.004 0.000 0.164 296 E C 0.833 177.292 176.600 -0.235 0.000 1.456 296 E CA 1.126 57.291 56.400 -0.392 0.000 0.617 296 E CB -1.518 27.806 29.700 -0.627 0.000 1.042 296 E HN 1.470 nan 8.360 nan 0.000 0.301 297 G N 1.692 110.417 108.800 -0.125 0.000 4.686 297 G HA2 -0.354 3.604 3.960 -0.004 0.000 0.235 297 G HA3 -0.354 3.604 3.960 -0.004 0.000 0.235 297 G C -0.009 174.861 174.900 -0.050 0.000 1.589 297 G CA 0.005 45.056 45.100 -0.081 0.000 1.172 297 G HN 0.816 nan 8.290 nan 0.000 0.660 298 E N 2.939 123.127 120.200 -0.019 0.000 2.366 298 E HA 0.465 4.812 4.350 -0.004 0.000 0.266 298 E C 0.609 177.224 176.600 0.025 0.000 1.051 298 E CA -0.032 56.377 56.400 0.016 0.000 0.884 298 E CB 0.483 30.223 29.700 0.067 0.000 1.006 298 E HN 0.876 nan 8.360 nan 0.000 0.417 299 Q N 1.304 121.107 119.800 0.004 0.000 2.318 299 Q HA 0.239 4.577 4.340 -0.004 0.000 0.222 299 Q C -0.316 175.612 176.000 -0.120 0.000 1.003 299 Q CA -0.683 55.146 55.803 0.042 0.000 0.936 299 Q CB 0.666 29.485 28.738 0.136 0.000 1.204 299 Q HN 0.478 nan 8.270 nan 0.000 0.524 300 L N 0.674 121.847 121.223 -0.083 0.000 3.289 300 L HA 0.406 4.744 4.340 -0.004 0.000 0.291 300 L C 0.252 177.027 176.870 -0.158 0.000 1.279 300 L CA 1.010 55.574 54.840 -0.459 0.000 1.025 300 L CB 0.499 42.403 42.059 -0.259 0.000 1.413 300 L HN 1.013 nan 8.230 nan 0.000 0.593 301 G N 0.055 108.875 108.800 0.034 0.000 2.795 301 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.664 301 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.664 301 G C -0.474 174.286 174.900 -0.232 0.000 1.381 301 G CA -0.731 44.329 45.100 -0.065 0.000 0.853 301 G HN 0.161 nan 8.290 nan 0.000 0.545 302 Q N -0.056 119.438 119.800 -0.511 0.000 2.230 302 Q HA 0.559 4.897 4.340 -0.004 0.000 0.253 302 Q C 0.622 176.545 176.000 -0.128 0.000 0.919 302 Q CA 0.242 55.713 55.803 -0.552 0.000 0.908 302 Q CB 1.554 29.788 28.738 -0.839 0.000 1.245 302 Q HN 2.455 nan 8.270 nan 0.000 0.437 303 G N 1.666 110.494 108.800 0.046 0.000 2.728 303 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.686 303 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.686 303 G C 0.133 175.226 174.900 0.321 0.000 1.337 303 G CA 0.025 45.247 45.100 0.203 0.000 0.861 303 G HN 0.758 nan 8.290 nan 0.000 0.597 304 K N 0.321 120.867 120.400 0.243 0.000 2.147 304 K HA -0.128 4.190 4.320 -0.004 0.000 0.205 304 K C 2.222 178.745 176.600 -0.129 0.000 1.049 304 K CA 2.023 58.195 56.287 -0.191 0.000 0.936 304 K CB -0.083 32.333 32.500 -0.141 0.000 0.722 304 K HN 0.497 nan 8.250 nan 0.000 0.446 305 E N 1.255 121.438 120.200 -0.027 0.000 2.031 305 E HA -0.179 4.169 4.350 -0.004 0.000 0.193 305 E C 1.422 178.018 176.600 -0.007 0.000 0.994 305 E CA 2.007 58.397 56.400 -0.017 0.000 0.800 305 E CB -0.263 29.438 29.700 0.003 0.000 0.752 305 E HN 0.343 nan 8.360 nan 0.000 0.447 306 N N 0.200 118.905 118.700 0.007 0.000 2.149 306 N HA -0.156 4.582 4.740 -0.004 0.000 0.188 306 N C 1.558 177.109 175.510 0.069 0.000 1.019 306 N CA 1.677 54.747 53.050 0.034 0.000 0.857 306 N CB -0.462 38.028 38.487 0.006 0.000 0.997 306 N HN 0.301 nan 8.380 nan 0.000 0.426 307 A N 1.027 123.851 122.820 0.008 0.000 1.877 307 A HA -0.140 4.177 4.320 -0.004 0.000 0.216 307 A C 2.502 180.109 177.584 0.037 0.000 1.186 307 A CA 2.439 54.466 52.037 -0.017 0.000 0.620 307 A CB -1.195 17.637 19.000 -0.280 0.000 0.822 307 A HN 0.369 nan 8.150 nan 0.000 0.443 308 R N 0.211 120.686 120.500 -0.042 0.000 2.113 308 R HA -0.191 4.146 4.340 -0.004 0.000 0.231 308 R C 2.191 178.506 176.300 0.024 0.000 1.129 308 R CA 2.209 58.293 56.100 -0.026 0.000 0.915 308 R CB -1.510 28.763 30.300 -0.045 0.000 0.837 308 R HN 0.702 nan 8.270 nan 0.000 0.430 309 K N -0.875 119.544 120.400 0.032 0.000 2.127 309 K HA -0.186 4.131 4.320 -0.004 0.000 0.208 309 K C 2.040 178.673 176.600 0.055 0.000 1.047 309 K CA 1.780 58.088 56.287 0.034 0.000 0.927 309 K CB -0.501 32.023 32.500 0.040 0.000 0.716 309 K HN 0.461 nan 8.250 nan 0.000 0.450 310 F N 1.845 121.782 119.950 -0.023 0.000 2.031 310 F HA -0.183 4.341 4.527 -0.004 0.000 0.295 310 F C 1.906 177.693 175.800 -0.022 0.000 1.133 310 F CA 1.417 59.412 58.000 -0.007 0.000 1.188 310 F CB -0.442 38.565 39.000 0.011 0.000 0.974 310 F HN -0.144 nan 8.300 nan 0.000 0.473 311 L N 0.054 121.343 121.223 0.111 0.000 2.270 311 L HA -0.276 4.062 4.340 -0.004 0.000 0.217 311 L C 2.447 179.240 176.870 -0.128 0.000 1.107 311 L CA 0.906 55.730 54.840 -0.027 0.000 0.772 311 L CB -0.835 41.244 42.059 0.032 0.000 0.902 311 L HN 0.350 nan 8.230 nan 0.000 0.439 312 L N 0.035 121.196 121.223 -0.104 0.000 1.973 312 L HA -0.182 4.156 4.340 -0.004 0.000 0.208 312 L C 2.067 178.854 176.870 -0.138 0.000 1.073 312 L CA 1.463 56.244 54.840 -0.098 0.000 0.746 312 L CB -0.336 41.687 42.059 -0.061 0.000 0.891 312 L HN 0.386 nan 8.230 nan 0.000 0.433 313 E N -0.611 119.484 120.200 -0.174 0.000 2.296 313 E HA 0.005 4.353 4.350 -0.004 0.000 0.196 313 E C -0.297 176.126 176.600 -0.294 0.000 1.143 313 E CA 0.032 56.321 56.400 -0.186 0.000 1.145 313 E CB -0.134 29.482 29.700 -0.140 0.000 1.215 313 E HN 0.377 nan 8.360 nan 0.000 0.447 314 N N 0.611 119.110 118.700 -0.335 0.000 2.577 314 N HA 0.019 4.757 4.740 -0.004 0.000 0.285 314 N C 0.035 175.413 175.510 -0.220 0.000 1.658 314 N CA 0.026 52.848 53.050 -0.380 0.000 0.865 314 N CB 1.064 39.041 38.487 -0.849 0.000 1.419 314 N HN 0.033 nan 8.380 nan 0.000 0.495 315 T N 0.985 115.448 114.554 -0.152 0.000 2.649 315 T HA -0.243 4.104 4.350 -0.004 0.000 0.268 315 T C 1.663 176.315 174.700 -0.081 0.000 1.036 315 T CA 2.150 64.187 62.100 -0.105 0.000 1.157 315 T CB -0.199 68.619 68.868 -0.083 0.000 0.861 315 T HN 0.527 nan 8.240 nan 0.000 0.445 316 D N 1.074 121.433 120.400 -0.068 0.000 2.127 316 D HA -0.133 4.505 4.640 -0.004 0.000 0.190 316 D C 2.254 178.544 176.300 -0.016 0.000 1.000 316 D CA 1.514 55.493 54.000 -0.034 0.000 0.839 316 D CB -1.081 39.707 40.800 -0.020 0.000 0.955 316 D HN 0.388 nan 8.370 nan 0.000 0.446 317 V N 1.153 121.064 119.914 -0.006 0.000 2.379 317 V HA -0.067 4.051 4.120 -0.004 0.000 0.245 317 V C 2.716 178.784 176.094 -0.042 0.000 1.044 317 V CA 2.165 64.488 62.300 0.037 0.000 1.036 317 V CB -0.656 31.258 31.823 0.151 0.000 0.664 317 V HN 0.384 nan 8.190 nan 0.000 0.453 318 A N 0.246 123.027 122.820 -0.065 0.000 1.892 318 A HA -0.316 4.001 4.320 -0.004 0.000 0.218 318 A C 2.001 179.514 177.584 -0.117 0.000 1.188 318 A CA 2.490 54.466 52.037 -0.101 0.000 0.631 318 A CB -1.142 17.802 19.000 -0.094 0.000 0.822 318 A HN 0.754 nan 8.150 nan 0.000 0.447 319 N N -0.923 117.724 118.700 -0.089 0.000 2.205 319 N HA -0.204 4.533 4.740 -0.004 0.000 0.186 319 N C 1.906 177.365 175.510 -0.085 0.000 1.015 319 N CA 1.228 54.227 53.050 -0.084 0.000 0.862 319 N CB -0.136 38.315 38.487 -0.060 0.000 0.986 319 N HN 0.766 nan 8.380 nan 0.000 0.429 320 E N 1.497 121.659 120.200 -0.064 0.000 2.031 320 E HA -0.165 4.183 4.350 -0.004 0.000 0.193 320 E C 2.023 178.558 176.600 -0.108 0.000 0.994 320 E CA 0.864 57.245 56.400 -0.032 0.000 0.800 320 E CB 0.018 29.751 29.700 0.055 0.000 0.752 320 E HN 0.286 nan 8.360 nan 0.000 0.447 321 I N 1.106 121.537 120.570 -0.231 0.000 2.151 321 I HA -0.314 3.853 4.170 -0.004 0.000 0.243 321 I C 2.743 178.663 176.117 -0.329 0.000 1.080 321 I CA 1.722 62.809 61.300 -0.354 0.000 1.339 321 I CB -0.529 37.226 38.000 -0.408 0.000 1.039 321 I HN 0.338 nan 8.210 nan 0.000 0.409 322 E N 1.686 121.741 120.200 -0.240 0.000 2.023 322 E HA -0.326 4.022 4.350 -0.004 0.000 0.196 322 E C 2.273 178.744 176.600 -0.216 0.000 1.003 322 E CA 1.899 58.167 56.400 -0.220 0.000 0.809 322 E CB -0.116 29.488 29.700 -0.161 0.000 0.755 322 E HN 0.309 nan 8.360 nan 0.000 0.449 323 K N 0.683 120.991 120.400 -0.154 0.000 2.015 323 K HA -0.260 4.058 4.320 -0.004 0.000 0.216 323 K C 2.090 178.610 176.600 -0.133 0.000 1.052 323 K CA 2.273 58.495 56.287 -0.109 0.000 0.937 323 K CB -0.129 32.338 32.500 -0.055 0.000 0.719 323 K HN 0.023 nan 8.250 nan 0.000 0.446 324 K N -0.314 119.980 120.400 -0.176 0.000 2.280 324 K HA -0.138 4.179 4.320 -0.004 0.000 0.202 324 K C 2.223 178.499 176.600 -0.539 0.000 1.047 324 K CA 1.302 57.465 56.287 -0.208 0.000 0.942 324 K CB -0.308 32.141 32.500 -0.085 0.000 0.739 324 K HN 0.348 nan 8.250 nan 0.000 0.457 325 I N 0.570 120.769 120.570 -0.618 0.000 2.584 325 I HA -0.052 4.115 4.170 -0.004 0.000 0.255 325 I C 2.046 178.006 176.117 -0.262 0.000 1.145 325 I CA 1.220 62.183 61.300 -0.561 0.000 1.462 325 I CB -0.518 37.171 38.000 -0.519 0.000 1.102 325 I HN 0.083 nan 8.210 nan 0.000 0.433 326 K N -0.131 120.155 120.400 -0.189 0.000 2.021 326 K HA -0.139 4.178 4.320 -0.004 0.000 0.205 326 K C 2.181 178.757 176.600 -0.040 0.000 1.047 326 K CA 1.447 57.672 56.287 -0.103 0.000 0.943 326 K CB -0.163 32.282 32.500 -0.091 0.000 0.725 326 K HN 0.737 nan 8.250 nan 0.000 0.439 327 E N 1.521 121.707 120.200 -0.022 0.000 2.130 327 E HA -0.282 4.066 4.350 -0.004 0.000 0.196 327 E C 1.934 178.578 176.600 0.073 0.000 0.998 327 E CA 1.485 57.903 56.400 0.030 0.000 0.806 327 E CB 0.124 29.854 29.700 0.049 0.000 0.738 327 E HN -0.014 nan 8.360 nan 0.000 0.459 328 K N -0.021 120.446 120.400 0.112 0.000 2.097 328 K HA -0.072 4.245 4.320 -0.004 0.000 0.206 328 K C 1.321 178.005 176.600 0.139 0.000 1.049 328 K CA 1.109 57.511 56.287 0.192 0.000 0.933 328 K CB 0.045 32.764 32.500 0.364 0.000 0.717 328 K HN 0.126 nan 8.250 nan 0.000 0.442 329 L N -2.080 119.192 121.223 0.083 0.000 2.638 329 L HA 0.424 4.761 4.340 -0.004 0.000 0.205 329 L C 0.858 177.752 176.870 0.039 0.000 1.696 329 L CA -0.631 54.252 54.840 0.071 0.000 3.037 329 L CB -0.393 41.699 42.059 0.055 0.000 2.844 329 L HN 0.082 nan 8.230 nan 0.000 0.836 330 G N -0.607 108.205 108.800 0.019 0.000 2.379 330 G HA2 0.581 4.538 3.960 -0.004 0.000 0.327 330 G HA3 0.581 4.538 3.960 -0.004 0.000 0.327 330 G C -0.297 174.599 174.900 -0.007 0.000 1.145 330 G CA 0.143 45.249 45.100 0.010 0.000 0.905 330 G HN 0.384 nan 8.290 nan 0.000 0.466 331 I N 0.252 120.819 120.570 -0.005 0.000 3.545 331 I HA 0.994 5.162 4.170 -0.004 0.000 0.207 331 I C 1.280 177.387 176.117 -0.018 0.000 1.437 331 I CA -0.054 61.237 61.300 -0.015 0.000 0.700 331 I CB 0.256 38.251 38.000 -0.008 0.000 1.832 331 I HN 1.661 nan 8.210 nan 0.000 0.908 332 G N 0.000 108.789 108.800 -0.018 0.000 5.446 332 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 332 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 332 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 332 G HN 0.000 nan 8.290 nan 0.000 0.925