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 1k6i_1_A DATA FIRST_RESID 3 DATA SEQUENCE QQKKTIAVVN ATGRQAASLI RVAAAVGHHV RAQVHSLKGL IAEELQAIPN DATA SEQUENCE VTLFQGPLLN NVPLMDTLFE GAHLAFINTT SQAGDEIAIG KDLADAAKRA DATA SEQUENCE GTIQHYIYSS MPDHSLYGPW PAVPMWAPKF TVENYVRQLG LPSTFVYAGI DATA SEQUENCE YNNNFTSLPY PLFQMELMPD GTFEWHAPFD PDIPLPWLDA EHDVGPALLQ DATA SEQUENCE IFKDGPQKWN GHRIALTFET LSPVQVCAAF SRALNRRVTY VQVPKVEIKV DATA SEQUENCE NIPVGYREQL EAIEVVFGEH KAPYFPLPEF SXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXRVTDEAR KLWSGWRDME EYAREVFPIE EEANGLDWML 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.976 176.000 -0.040 0.000 1.003 3 Q CA 0.000 55.786 55.803 -0.027 0.000 1.022 3 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 4 Q N 1.259 121.030 119.800 -0.049 0.000 2.336 4 Q HA -0.132 4.208 4.340 0.001 0.000 0.332 4 Q C -0.698 175.254 176.000 -0.079 0.000 1.265 4 Q CA 0.379 56.153 55.803 -0.048 0.000 0.828 4 Q CB -0.225 28.494 28.738 -0.032 0.000 0.984 4 Q HN 0.340 nan 8.270 nan 0.000 0.317 5 K N 2.689 123.008 120.400 -0.134 0.000 2.451 5 K HA 0.137 4.458 4.320 0.001 0.000 0.280 5 K C 0.688 177.265 176.600 -0.039 0.000 1.020 5 K CA 0.350 56.493 56.287 -0.240 0.000 1.008 5 K CB 0.456 32.588 32.500 -0.613 0.000 0.917 5 K HN 0.267 nan 8.250 nan 0.000 0.478 6 K N 1.088 121.533 120.400 0.076 0.000 2.202 6 K HA 0.132 4.453 4.320 0.001 0.000 0.264 6 K C 0.127 176.960 176.600 0.388 0.000 1.010 6 K CA -0.144 56.235 56.287 0.154 0.000 0.940 6 K CB 0.531 33.047 32.500 0.028 0.000 0.983 6 K HN 0.380 nan 8.250 nan 0.000 0.475 7 T N 2.439 117.329 114.554 0.560 0.000 2.851 7 T HA 0.266 4.616 4.350 0.001 0.000 0.298 7 T C 0.237 175.012 174.700 0.126 0.000 0.977 7 T CA -0.215 62.069 62.100 0.307 0.000 1.126 7 T CB 0.113 69.104 68.868 0.205 0.000 0.916 7 T HN 0.284 nan 8.240 nan 0.000 0.529 8 I N 2.566 123.161 120.570 0.041 0.000 2.404 8 I HA 0.560 4.730 4.170 0.001 0.000 0.293 8 I C 0.321 176.450 176.117 0.021 0.000 0.992 8 I CA -1.014 60.250 61.300 -0.061 0.000 1.149 8 I CB 1.515 39.411 38.000 -0.172 0.000 1.315 8 I HN 0.595 nan 8.210 nan 0.000 0.446 9 A N 6.557 129.408 122.820 0.050 0.000 2.301 9 A HA 0.851 5.171 4.320 0.001 0.000 0.312 9 A C -0.562 177.047 177.584 0.042 0.000 1.182 9 A CA -0.402 51.655 52.037 0.033 0.000 0.826 9 A CB 0.981 20.010 19.000 0.047 0.000 1.134 9 A HN 0.486 nan 8.150 nan 0.000 0.501 10 V N 2.160 122.072 119.914 -0.003 0.000 3.049 10 V HA 0.656 4.776 4.120 0.001 0.000 0.309 10 V C -0.058 176.005 176.094 -0.053 0.000 1.148 10 V CA -0.478 61.831 62.300 0.015 0.000 0.990 10 V CB 1.790 33.678 31.823 0.107 0.000 1.039 10 V HN 1.182 nan 8.190 nan 0.000 0.430 11 V N -0.559 119.312 119.914 -0.072 0.000 3.166 11 V HA 0.634 4.754 4.120 0.001 0.000 0.317 11 V C 0.610 176.663 176.094 -0.067 0.000 1.136 11 V CA -0.451 61.795 62.300 -0.090 0.000 1.035 11 V CB 1.493 33.264 31.823 -0.088 0.000 1.110 11 V HN 1.055 nan 8.190 nan 0.000 0.450 12 N N -0.371 118.268 118.700 -0.103 0.000 2.714 12 N HA -0.278 4.463 4.740 0.001 0.000 0.252 12 N C 1.255 176.753 175.510 -0.020 0.000 1.014 12 N CA 0.504 53.516 53.050 -0.063 0.000 0.735 12 N CB -0.493 37.993 38.487 -0.001 0.000 0.924 12 N HN 1.337 nan 8.380 nan 0.000 0.540 13 A N 0.015 122.815 122.820 -0.033 0.000 1.997 13 A HA -0.237 4.083 4.320 0.001 0.000 0.221 13 A C 2.188 179.770 177.584 -0.003 0.000 1.172 13 A CA 2.366 54.400 52.037 -0.006 0.000 0.645 13 A CB -0.831 18.159 19.000 -0.016 0.000 0.813 13 A HN 0.826 nan 8.150 nan 0.000 0.454 14 T N -2.828 111.722 114.554 -0.007 0.000 3.113 14 T HA 0.353 4.703 4.350 0.001 0.000 0.256 14 T C 0.983 175.679 174.700 -0.007 0.000 1.131 14 T CA 0.462 62.559 62.100 -0.006 0.000 1.074 14 T CB -0.417 68.451 68.868 0.001 0.000 0.944 14 T HN 0.524 nan 8.240 nan 0.000 0.516 15 G N 0.815 109.619 108.800 0.007 0.000 2.569 15 G HA2 0.335 4.295 3.960 0.001 0.000 0.249 15 G HA3 0.335 4.295 3.960 0.001 0.000 0.249 15 G C 0.658 175.536 174.900 -0.035 0.000 1.216 15 G CA -0.821 44.281 45.100 0.004 0.000 0.845 15 G HN 0.292 nan 8.290 nan 0.000 0.568 16 R N -0.151 120.284 120.500 -0.109 0.000 2.096 16 R HA -0.152 4.188 4.340 0.001 0.000 0.240 16 R C 2.850 179.063 176.300 -0.146 0.000 1.139 16 R CA 2.264 58.238 56.100 -0.210 0.000 0.952 16 R CB -0.223 29.775 30.300 -0.504 0.000 0.854 16 R HN 0.723 nan 8.270 nan 0.000 0.436 17 Q N -0.389 119.382 119.800 -0.049 0.000 2.050 17 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 17 Q C 2.288 178.290 176.000 0.002 0.000 0.980 17 Q CA 1.554 57.362 55.803 0.009 0.000 0.840 17 Q CB -0.203 28.665 28.738 0.217 0.000 0.898 17 Q HN 0.404 nan 8.270 nan 0.000 0.424 18 A N 1.286 124.197 122.820 0.153 0.000 1.877 18 A HA -0.113 4.208 4.320 0.001 0.000 0.216 18 A C 2.348 179.947 177.584 0.025 0.000 1.186 18 A CA 1.626 53.760 52.037 0.163 0.000 0.620 18 A CB -0.915 18.184 19.000 0.165 0.000 0.822 18 A HN 0.396 nan 8.150 nan 0.000 0.443 19 A N -0.811 122.002 122.820 -0.012 0.000 1.940 19 A HA -0.126 4.194 4.320 0.001 0.000 0.219 19 A C 2.482 180.023 177.584 -0.071 0.000 1.176 19 A CA 2.259 54.272 52.037 -0.041 0.000 0.631 19 A CB -0.951 18.018 19.000 -0.052 0.000 0.814 19 A HN 0.573 nan 8.150 nan 0.000 0.446 20 S N -0.757 114.882 115.700 -0.102 0.000 2.356 20 S HA -0.149 4.321 4.470 0.001 0.000 0.223 20 S C 1.954 176.470 174.600 -0.139 0.000 1.032 20 S CA 1.562 59.685 58.200 -0.129 0.000 1.005 20 S CB -0.458 62.651 63.200 -0.152 0.000 0.867 20 S HN 0.543 nan 8.310 nan 0.000 0.449 21 L N 1.771 122.896 121.223 -0.164 0.000 2.017 21 L HA 0.047 4.387 4.340 0.001 0.000 0.208 21 L C 2.075 178.888 176.870 -0.096 0.000 1.073 21 L CA 1.735 56.471 54.840 -0.172 0.000 0.745 21 L CB -0.742 41.176 42.059 -0.235 0.000 0.894 21 L HN 0.431 nan 8.230 nan 0.000 0.432 22 I N -0.590 119.947 120.570 -0.055 0.000 2.118 22 I HA -0.365 3.805 4.170 0.001 0.000 0.241 22 I C 2.696 178.794 176.117 -0.033 0.000 1.070 22 I CA 1.605 62.889 61.300 -0.027 0.000 1.327 22 I CB -0.391 37.603 38.000 -0.011 0.000 1.034 22 I HN 0.287 nan 8.210 nan 0.000 0.405 23 R N 0.376 120.849 120.500 -0.046 0.000 2.080 23 R HA -0.177 4.163 4.340 0.001 0.000 0.236 23 R C 2.330 178.605 176.300 -0.043 0.000 1.137 23 R CA 2.183 58.257 56.100 -0.042 0.000 0.943 23 R CB -0.781 29.490 30.300 -0.048 0.000 0.846 23 R HN 0.430 nan 8.270 nan 0.000 0.431 24 V N -1.662 118.213 119.914 -0.065 0.000 2.427 24 V HA -0.046 4.074 4.120 0.001 0.000 0.248 24 V C 2.312 178.396 176.094 -0.017 0.000 1.051 24 V CA 1.623 63.882 62.300 -0.068 0.000 1.048 24 V CB -1.005 30.736 31.823 -0.136 0.000 0.666 24 V HN 0.289 nan 8.190 nan 0.000 0.456 25 A N 1.028 123.844 122.820 -0.007 0.000 1.883 25 A HA -0.004 4.316 4.320 0.001 0.000 0.217 25 A C 2.513 180.176 177.584 0.131 0.000 1.186 25 A CA 2.695 54.788 52.037 0.093 0.000 0.624 25 A CB -1.187 17.777 19.000 -0.060 0.000 0.822 25 A HN 0.963 nan 8.150 nan 0.000 0.444 26 A N -0.277 122.566 122.820 0.038 0.000 1.902 26 A HA 0.187 4.508 4.320 0.001 0.000 0.217 26 A C 2.476 180.047 177.584 -0.022 0.000 1.181 26 A CA 1.986 54.025 52.037 0.003 0.000 0.623 26 A CB -0.981 18.014 19.000 -0.008 0.000 0.818 26 A HN 1.116 nan 8.150 nan 0.000 0.443 27 A N -0.123 122.688 122.820 -0.016 0.000 2.019 27 A HA 0.020 4.340 4.320 0.001 0.000 0.219 27 A C 1.966 179.530 177.584 -0.034 0.000 1.164 27 A CA 1.844 53.865 52.037 -0.026 0.000 0.644 27 A CB -0.898 18.087 19.000 -0.024 0.000 0.805 27 A HN 1.175 nan 8.150 nan 0.000 0.449 28 V N -4.362 115.537 119.914 -0.024 0.000 3.596 28 V HA 0.570 4.690 4.120 0.001 0.000 0.289 28 V C 1.196 177.207 176.094 -0.137 0.000 1.336 28 V CA 0.687 62.955 62.300 -0.054 0.000 1.137 28 V CB -0.684 31.127 31.823 -0.021 0.000 0.966 28 V HN 1.367 nan 8.190 nan 0.000 0.428 29 G N -0.381 108.332 108.800 -0.146 0.000 2.179 29 G HA2 -0.182 3.778 3.960 0.001 0.000 0.220 29 G HA3 -0.182 3.778 3.960 0.001 0.000 0.220 29 G C 0.007 174.703 174.900 -0.339 0.000 0.990 29 G CA 0.109 45.067 45.100 -0.238 0.000 0.646 29 G HN 0.665 nan 8.290 nan 0.000 0.517 30 H N 0.968 119.935 119.070 -0.172 0.000 2.652 30 H HA 0.317 4.873 4.556 0.001 0.000 0.349 30 H C 0.205 175.394 175.328 -0.232 0.000 1.099 30 H CA 0.091 56.048 56.048 -0.151 0.000 1.417 30 H CB 0.521 30.245 29.762 -0.063 0.000 1.457 30 H HN 0.310 nan 8.280 nan 0.000 0.568 31 H N 1.523 120.684 119.070 0.152 0.000 2.487 31 H HA 0.249 4.805 4.556 0.000 0.000 0.333 31 H C -0.213 175.176 175.328 0.101 0.000 1.114 31 H CA -0.407 55.701 56.048 0.099 0.000 1.310 31 H CB 1.447 31.261 29.762 0.087 0.000 1.462 31 H HN 0.207 nan 8.280 nan 0.000 0.516 32 V N 4.126 124.143 119.914 0.172 0.000 2.656 32 V HA 0.354 4.474 4.120 0.001 0.000 0.307 32 V C 0.067 176.238 176.094 0.128 0.000 1.051 32 V CA -0.858 61.510 62.300 0.114 0.000 0.893 32 V CB 2.107 33.969 31.823 0.064 0.000 0.999 32 V HN 0.669 nan 8.190 nan 0.000 0.426 33 R N 2.892 123.476 120.500 0.140 0.000 2.288 33 R HA 0.794 5.134 4.340 0.001 0.000 0.326 33 R C -0.541 175.862 176.300 0.171 0.000 0.959 33 R CA -0.286 55.967 56.100 0.256 0.000 0.834 33 R CB 1.862 32.295 30.300 0.223 0.000 1.157 33 R HN 0.830 nan 8.270 nan 0.000 0.470 34 A N 2.753 125.683 122.820 0.184 0.000 2.356 34 A HA 0.275 4.595 4.320 0.001 0.000 0.310 34 A C -0.906 176.741 177.584 0.106 0.000 1.075 34 A CA -0.705 51.386 52.037 0.090 0.000 0.746 34 A CB 1.673 20.692 19.000 0.032 0.000 1.221 34 A HN 0.542 nan 8.150 nan 0.000 0.443 35 Q N 1.665 121.481 119.800 0.026 0.000 2.259 35 Q HA 0.564 4.904 4.340 0.001 0.000 0.249 35 Q C -0.850 175.098 176.000 -0.088 0.000 0.914 35 Q CA -0.156 55.641 55.803 -0.011 0.000 0.904 35 Q CB 1.386 30.069 28.738 -0.093 0.000 1.213 35 Q HN 1.153 nan 8.270 nan 0.000 0.428 36 V N 1.416 121.271 119.914 -0.098 0.000 2.925 36 V HA 0.355 4.475 4.120 0.001 0.000 0.311 36 V C 0.722 176.732 176.094 -0.139 0.000 1.104 36 V CA -0.786 61.437 62.300 -0.129 0.000 0.954 36 V CB 1.670 33.462 31.823 -0.050 0.000 1.022 36 V HN 0.901 nan 8.190 nan 0.000 0.427 37 H N 2.104 121.182 119.070 0.015 0.000 2.457 37 H HA 0.133 4.690 4.556 0.001 0.000 0.294 37 H C 1.036 176.371 175.328 0.011 0.000 1.064 37 H CA 1.547 57.603 56.048 0.014 0.000 1.330 37 H CB 0.437 30.207 29.762 0.013 0.000 1.395 37 H HN 0.948 nan 8.280 nan 0.000 0.541 38 S N -1.090 114.669 115.700 0.099 0.000 2.537 38 S HA 0.273 4.743 4.470 0.001 0.000 0.271 38 S C 0.456 175.069 174.600 0.023 0.000 1.148 38 S CA -0.847 57.386 58.200 0.055 0.000 0.868 38 S CB 1.109 64.342 63.200 0.055 0.000 1.115 38 S HN 0.049 nan 8.310 nan 0.000 0.461 39 L N 1.023 122.250 121.223 0.007 0.000 2.478 39 L HA 0.122 4.462 4.340 0.001 0.000 0.223 39 L C 1.311 178.177 176.870 -0.006 0.000 1.140 39 L CA 0.430 55.264 54.840 -0.010 0.000 0.842 39 L CB -0.481 41.565 42.059 -0.022 0.000 0.953 39 L HN 0.731 nan 8.230 nan 0.000 0.452 40 K N 0.817 121.219 120.400 0.004 0.000 2.168 40 K HA 0.527 4.847 4.320 0.001 0.000 0.258 40 K C 0.061 176.664 176.600 0.006 0.000 1.010 40 K CA 0.170 56.459 56.287 0.003 0.000 0.929 40 K CB 1.016 33.521 32.500 0.007 0.000 0.998 40 K HN -0.019 nan 8.250 nan 0.000 0.479 41 G N 0.870 109.672 108.800 0.003 0.000 2.627 41 G HA2 -0.101 3.859 3.960 0.001 0.000 0.680 41 G HA3 -0.101 3.859 3.960 0.001 0.000 0.680 41 G C -0.247 174.652 174.900 -0.001 0.000 1.341 41 G CA -0.499 44.603 45.100 0.004 0.000 0.835 41 G HN 0.480 nan 8.290 nan 0.000 0.643 42 L N 1.398 122.620 121.223 -0.001 0.000 1.997 42 L HA -0.045 4.295 4.340 0.001 0.000 0.216 42 L C 2.959 179.824 176.870 -0.009 0.000 1.074 42 L CA 2.557 57.394 54.840 -0.005 0.000 0.763 42 L CB -0.651 41.406 42.059 -0.002 0.000 0.890 42 L HN 0.728 nan 8.230 nan 0.000 0.434 43 I N -1.629 118.935 120.570 -0.009 0.000 2.286 43 I HA -0.255 3.915 4.170 0.001 0.000 0.245 43 I C 2.530 178.637 176.117 -0.017 0.000 1.104 43 I CA 1.018 62.309 61.300 -0.015 0.000 1.397 43 I CB -0.583 37.407 38.000 -0.017 0.000 1.072 43 I HN 0.257 nan 8.210 nan 0.000 0.417 44 A N 0.759 123.571 122.820 -0.014 0.000 1.883 44 A HA -0.252 4.069 4.320 0.001 0.000 0.217 44 A C 2.208 179.778 177.584 -0.024 0.000 1.186 44 A CA 1.911 53.937 52.037 -0.019 0.000 0.624 44 A CB -0.686 18.305 19.000 -0.014 0.000 0.822 44 A HN 0.450 nan 8.150 nan 0.000 0.444 45 E N -0.728 119.461 120.200 -0.019 0.000 2.085 45 E HA -0.224 4.126 4.350 0.001 0.000 0.194 45 E C 2.110 178.696 176.600 -0.022 0.000 0.994 45 E CA 1.172 57.560 56.400 -0.021 0.000 0.801 45 E CB -0.160 29.531 29.700 -0.015 0.000 0.743 45 E HN 0.802 nan 8.360 nan 0.000 0.453 46 E N 1.023 121.211 120.200 -0.020 0.000 2.051 46 E HA -0.201 4.149 4.350 0.001 0.000 0.192 46 E C 2.156 178.742 176.600 -0.024 0.000 0.991 46 E CA 0.832 57.220 56.400 -0.020 0.000 0.799 46 E CB -0.003 29.685 29.700 -0.020 0.000 0.748 46 E HN 0.249 nan 8.360 nan 0.000 0.449 47 L N 0.763 121.970 121.223 -0.026 0.000 2.093 47 L HA -0.196 4.144 4.340 0.001 0.000 0.208 47 L C 2.862 179.711 176.870 -0.035 0.000 1.085 47 L CA 1.514 56.337 54.840 -0.029 0.000 0.755 47 L CB -0.590 41.451 42.059 -0.029 0.000 0.904 47 L HN 0.290 nan 8.230 nan 0.000 0.435 48 Q N 0.325 120.100 119.800 -0.042 0.000 2.369 48 Q HA -0.077 4.263 4.340 0.001 0.000 0.206 48 Q C 1.950 177.925 176.000 -0.042 0.000 0.963 48 Q CA 1.179 56.950 55.803 -0.053 0.000 0.894 48 Q CB -0.220 28.480 28.738 -0.064 0.000 0.965 48 Q HN 0.378 nan 8.270 nan 0.000 0.475 49 A N 1.019 123.820 122.820 -0.031 0.000 2.235 49 A HA 0.175 4.495 4.320 0.001 0.000 0.208 49 A C 0.817 178.389 177.584 -0.020 0.000 1.172 49 A CA -0.080 51.943 52.037 -0.024 0.000 0.786 49 A CB -0.203 18.785 19.000 -0.020 0.000 0.804 49 A HN 0.381 nan 8.150 nan 0.000 0.479 50 I N 0.525 121.082 120.570 -0.020 0.000 2.337 50 I HA 0.145 4.315 4.170 0.001 0.000 0.291 50 I C -1.571 174.540 176.117 -0.009 0.000 1.046 50 I CA -1.901 59.390 61.300 -0.015 0.000 1.324 50 I CB 1.500 39.490 38.000 -0.015 0.000 1.409 50 I HN 0.033 nan 8.210 nan 0.000 0.494 51 P HA -0.192 nan 4.420 nan 0.000 0.216 51 P C 0.847 178.171 177.300 0.040 0.000 1.157 51 P CA 1.645 64.753 63.100 0.013 0.000 0.880 51 P CB 0.037 31.745 31.700 0.014 0.000 0.791 52 N N -1.191 117.531 118.700 0.037 0.000 2.573 52 N HA 0.001 4.741 4.740 0.001 0.000 0.187 52 N C -0.255 175.311 175.510 0.093 0.000 1.107 52 N CA -0.139 52.957 53.050 0.077 0.000 0.918 52 N CB 0.013 38.471 38.487 -0.050 0.000 0.966 52 N HN 0.024 nan 8.380 nan 0.000 0.448 53 V N 0.656 120.593 119.914 0.039 0.000 2.547 53 V HA 0.276 4.396 4.120 0.001 0.000 0.299 53 V C 0.085 176.161 176.094 -0.031 0.000 1.040 53 V CA -0.385 61.925 62.300 0.017 0.000 0.913 53 V CB 1.860 33.678 31.823 -0.008 0.000 0.992 53 V HN -0.073 nan 8.190 nan 0.000 0.449 54 T N 5.640 120.155 114.554 -0.065 0.000 2.841 54 T HA 0.577 4.927 4.350 0.001 0.000 0.285 54 T C -0.856 173.614 174.700 -0.384 0.000 0.991 54 T CA -0.404 61.551 62.100 -0.240 0.000 0.966 54 T CB 1.334 70.046 68.868 -0.259 0.000 0.962 54 T HN 0.190 nan 8.240 nan 0.000 0.438 55 L N 3.021 123.972 121.223 -0.453 0.000 2.343 55 L HA 0.652 4.992 4.340 0.001 0.000 0.275 55 L C -0.924 175.554 176.870 -0.653 0.000 1.056 55 L CA -0.719 53.899 54.840 -0.369 0.000 0.804 55 L CB 0.607 42.553 42.059 -0.189 0.000 1.203 55 L HN 0.615 nan 8.230 nan 0.000 0.440 56 F N 2.676 122.592 119.950 -0.057 0.000 2.610 56 F HA 0.354 4.881 4.527 0.000 0.000 0.355 56 F C 0.056 175.820 175.800 -0.059 0.000 1.140 56 F CA -0.966 57.000 58.000 -0.057 0.000 1.037 56 F CB 1.177 40.132 39.000 -0.075 0.000 1.287 56 F HN 0.417 nan 8.300 nan 0.000 0.457 57 Q N 2.262 122.102 119.800 0.066 0.000 2.293 57 Q HA 0.800 5.141 4.340 0.001 0.000 0.251 57 Q C -0.053 175.984 176.000 0.060 0.000 0.930 57 Q CA -0.363 55.464 55.803 0.040 0.000 0.893 57 Q CB 2.045 30.795 28.738 0.019 0.000 1.215 57 Q HN 0.859 nan 8.270 nan 0.000 0.425 58 G N 1.972 110.809 108.800 0.061 0.000 2.361 58 G HA2 0.175 4.136 3.960 0.001 0.000 0.305 58 G HA3 0.175 4.136 3.960 0.001 0.000 0.305 58 G C -3.214 171.771 174.900 0.141 0.000 1.367 58 G CA -0.658 44.493 45.100 0.085 0.000 0.951 58 G HN 0.624 nan 8.290 nan 0.000 0.615 59 P HA 0.443 nan 4.420 nan 0.000 0.279 59 P C 0.602 177.995 177.300 0.155 0.000 1.252 59 P CA -0.586 62.662 63.100 0.246 0.000 0.811 59 P CB 1.876 33.653 31.700 0.128 0.000 1.035 60 L N 0.388 121.730 121.223 0.198 0.000 2.298 60 L HA 0.107 4.447 4.340 0.001 0.000 0.209 60 L C 1.371 178.294 176.870 0.087 0.000 1.084 60 L CA -0.091 54.814 54.840 0.108 0.000 0.816 60 L CB -0.268 41.858 42.059 0.113 0.000 0.967 60 L HN 0.299 nan 8.230 nan 0.000 0.460 61 L N 2.332 123.611 121.223 0.093 0.000 2.628 61 L HA -0.044 4.296 4.340 0.001 0.000 0.274 61 L C 0.342 177.236 176.870 0.041 0.000 1.209 61 L CA 0.359 55.231 54.840 0.055 0.000 0.930 61 L CB -0.431 41.651 42.059 0.038 0.000 1.183 61 L HN 0.290 nan 8.230 nan 0.000 0.492 62 N N 3.349 122.067 118.700 0.030 0.000 2.686 62 N HA -0.286 4.454 4.740 0.001 0.000 0.261 62 N C -0.387 175.138 175.510 0.025 0.000 1.001 62 N CA 1.041 54.104 53.050 0.022 0.000 0.764 62 N CB -1.182 37.315 38.487 0.017 0.000 0.898 62 N HN 0.744 nan 8.380 nan 0.000 0.544 63 N N -0.239 118.478 118.700 0.029 0.000 2.651 63 N HA 0.176 4.916 4.740 0.001 0.000 0.277 63 N C 0.720 176.243 175.510 0.022 0.000 1.787 63 N CA -0.307 52.758 53.050 0.026 0.000 0.818 63 N CB 0.120 38.627 38.487 0.033 0.000 1.316 63 N HN -0.061 nan 8.380 nan 0.000 0.503 64 V N 1.172 121.100 119.914 0.024 0.000 2.392 64 V HA -0.103 4.017 4.120 0.001 0.000 0.249 64 V C -0.783 175.322 176.094 0.018 0.000 1.059 64 V CA 1.693 64.011 62.300 0.030 0.000 1.051 64 V CB -0.866 30.975 31.823 0.030 0.000 0.658 64 V HN 0.374 nan 8.190 nan 0.000 0.455 65 P HA -0.197 nan 4.420 nan 0.000 0.216 65 P C 2.037 179.317 177.300 -0.033 0.000 1.153 65 P CA 1.486 64.582 63.100 -0.006 0.000 0.858 65 P CB -0.051 31.648 31.700 -0.001 0.000 0.789 66 L N -1.698 119.504 121.223 -0.034 0.000 2.083 66 L HA -0.174 4.166 4.340 0.001 0.000 0.209 66 L C 2.197 178.981 176.870 -0.144 0.000 1.083 66 L CA 1.705 56.499 54.840 -0.076 0.000 0.752 66 L CB -0.430 41.607 42.059 -0.037 0.000 0.899 66 L HN 0.023 nan 8.230 nan 0.000 0.433 67 M N -0.932 118.619 119.600 -0.082 0.000 2.132 67 M HA -0.214 4.266 4.480 0.001 0.000 0.263 67 M C 1.669 177.951 176.300 -0.029 0.000 1.065 67 M CA 1.549 56.800 55.300 -0.082 0.000 1.122 67 M CB -0.533 32.121 32.600 0.091 0.000 1.365 67 M HN 0.178 nan 8.290 nan 0.000 0.411 68 D N 0.043 120.454 120.400 0.018 0.000 2.117 68 D HA -0.103 4.537 4.640 0.001 0.000 0.198 68 D C 1.993 178.256 176.300 -0.060 0.000 0.982 68 D CA 1.473 55.500 54.000 0.045 0.000 0.828 68 D CB -0.367 40.446 40.800 0.022 0.000 0.967 68 D HN 0.294 nan 8.370 nan 0.000 0.464 69 T N 1.432 115.884 114.554 -0.169 0.000 2.708 69 T HA -0.140 4.210 4.350 0.001 0.000 0.266 69 T C 1.983 176.354 174.700 -0.548 0.000 1.037 69 T CA 0.529 62.441 62.100 -0.314 0.000 1.146 69 T CB -0.386 68.279 68.868 -0.339 0.000 0.865 69 T HN 0.027 nan 8.240 nan 0.000 0.435 70 L N 0.556 121.397 121.223 -0.637 0.000 2.013 70 L HA -0.073 4.268 4.340 0.001 0.000 0.212 70 L C 1.790 178.340 176.870 -0.534 0.000 1.073 70 L CA 1.893 56.283 54.840 -0.751 0.000 0.753 70 L CB -0.718 40.891 42.059 -0.750 0.000 0.890 70 L HN 0.195 nan 8.230 nan 0.000 0.432 71 F N -0.120 119.733 119.950 -0.161 0.000 2.661 71 F HA 0.073 4.600 4.527 0.000 0.000 0.298 71 F C 1.280 177.012 175.800 -0.114 0.000 1.137 71 F CA -0.021 57.920 58.000 -0.098 0.000 1.454 71 F CB -0.799 38.176 39.000 -0.043 0.000 1.103 71 F HN 0.184 nan 8.300 nan 0.000 0.577 72 E N 0.296 120.494 120.200 -0.002 0.000 2.406 72 E HA 0.269 4.619 4.350 0.001 0.000 0.258 72 E C 1.274 177.842 176.600 -0.054 0.000 1.043 72 E CA 0.745 57.127 56.400 -0.031 0.000 0.929 72 E CB -0.121 29.539 29.700 -0.067 0.000 0.969 72 E HN 0.473 nan 8.360 nan 0.000 0.462 73 G N 2.674 111.432 108.800 -0.070 0.000 2.176 73 G HA2 -0.311 3.650 3.960 0.001 0.000 0.253 73 G HA3 -0.311 3.650 3.960 0.001 0.000 0.253 73 G C 0.226 174.941 174.900 -0.307 0.000 0.979 73 G CA 0.040 45.059 45.100 -0.135 0.000 0.641 73 G HN 0.843 nan 8.290 nan 0.000 0.530 74 A N -0.115 122.577 122.820 -0.213 0.000 2.316 74 A HA 0.735 5.055 4.320 0.001 0.000 0.284 74 A C 0.909 178.287 177.584 -0.343 0.000 1.115 74 A CA 0.308 52.209 52.037 -0.227 0.000 0.812 74 A CB 0.346 19.373 19.000 0.044 0.000 1.064 74 A HN 0.469 nan 8.150 nan 0.000 0.489 75 H N 1.241 120.341 119.070 0.049 0.000 2.855 75 H HA 0.332 4.888 4.556 0.001 0.000 0.259 75 H C -0.455 174.873 175.328 -0.001 0.000 0.972 75 H CA 0.358 56.424 56.048 0.030 0.000 1.213 75 H CB 0.341 30.118 29.762 0.025 0.000 1.451 75 H HN 0.451 nan 8.280 nan 0.000 0.484 76 L N 0.472 121.705 121.223 0.017 0.000 2.371 76 L HA 0.746 5.087 4.340 0.001 0.000 0.262 76 L C -0.722 176.096 176.870 -0.087 0.000 1.006 76 L CA -1.185 53.546 54.840 -0.183 0.000 0.818 76 L CB 2.647 44.216 42.059 -0.816 0.000 1.354 76 L HN -0.018 nan 8.230 nan 0.000 0.415 77 A N 1.663 124.509 122.820 0.042 0.000 2.486 77 A HA 0.769 5.090 4.320 0.001 0.000 0.300 77 A C -1.793 175.910 177.584 0.199 0.000 1.048 77 A CA -0.340 51.772 52.037 0.124 0.000 0.696 77 A CB 1.541 20.616 19.000 0.125 0.000 1.278 77 A HN 0.606 nan 8.150 nan 0.000 0.405 78 F N 4.215 124.194 119.950 0.048 0.000 2.496 78 F HA 0.683 5.210 4.527 0.000 0.000 0.341 78 F C -1.335 174.414 175.800 -0.085 0.000 1.134 78 F CA -0.833 57.156 58.000 -0.019 0.000 0.968 78 F CB 0.870 39.892 39.000 0.038 0.000 1.205 78 F HN 0.377 nan 8.300 nan 0.000 0.436 79 I N 5.080 125.063 120.570 -0.978 0.000 2.406 79 I HA 0.325 4.495 4.170 0.001 0.000 0.290 79 I C -1.093 174.564 176.117 -0.767 0.000 0.999 79 I CA -0.674 60.227 61.300 -0.666 0.000 1.124 79 I CB 1.594 39.468 38.000 -0.209 0.000 1.289 79 I HN 0.645 nan 8.210 nan 0.000 0.441 80 N N 4.207 122.576 118.700 -0.551 0.000 2.480 80 N HA 0.488 5.228 4.740 0.001 0.000 0.289 80 N C -0.686 174.771 175.510 -0.088 0.000 1.073 80 N CA -0.328 52.508 53.050 -0.357 0.000 0.885 80 N CB 1.585 39.918 38.487 -0.256 0.000 1.421 80 N HN 0.686 nan 8.380 nan 0.000 0.503 81 T N -0.309 114.255 114.554 0.016 0.000 2.937 81 T HA 0.790 5.140 4.350 0.001 0.000 0.283 81 T C 0.164 174.929 174.700 0.108 0.000 1.012 81 T CA -0.640 61.526 62.100 0.109 0.000 0.997 81 T CB 1.312 70.301 68.868 0.202 0.000 1.136 81 T HN 0.548 nan 8.240 nan 0.000 0.551 82 T N -2.528 112.101 114.554 0.125 0.000 2.901 82 T HA 0.542 4.892 4.350 0.001 0.000 0.293 82 T C 0.911 175.678 174.700 0.111 0.000 1.084 82 T CA -0.238 61.933 62.100 0.118 0.000 1.008 82 T CB 1.582 70.517 68.868 0.112 0.000 1.170 82 T HN 0.793 nan 8.240 nan 0.000 0.509 83 S N -0.001 115.758 115.700 0.099 0.000 2.575 83 S HA -0.002 4.469 4.470 0.001 0.000 0.215 83 S C 1.610 176.242 174.600 0.054 0.000 0.966 83 S CA -0.348 57.902 58.200 0.084 0.000 0.911 83 S CB -0.338 62.917 63.200 0.091 0.000 0.780 83 S HN 0.617 nan 8.310 nan 0.000 0.514 84 Q N 3.051 122.876 119.800 0.041 0.000 1.978 84 Q HA -0.146 4.194 4.340 0.001 0.000 0.211 84 Q C 2.319 178.312 176.000 -0.010 0.000 1.013 84 Q CA 2.316 58.123 55.803 0.007 0.000 0.869 84 Q CB -1.503 27.225 28.738 -0.016 0.000 0.953 84 Q HN 0.753 nan 8.270 nan 0.000 0.415 85 A N 0.484 123.290 122.820 -0.024 0.000 2.239 85 A HA 0.343 4.664 4.320 0.001 0.000 0.209 85 A C 1.015 178.600 177.584 0.001 0.000 1.171 85 A CA 1.099 53.117 52.037 -0.030 0.000 0.768 85 A CB -0.882 18.091 19.000 -0.046 0.000 0.790 85 A HN 0.575 nan 8.150 nan 0.000 0.478 86 G N -1.316 107.495 108.800 0.018 0.000 2.860 86 G HA2 0.001 3.962 3.960 0.001 0.000 0.553 86 G HA3 0.001 3.962 3.960 0.001 0.000 0.553 86 G C -0.087 174.832 174.900 0.031 0.000 1.439 86 G CA -0.052 45.063 45.100 0.026 0.000 0.879 86 G HN 0.712 nan 8.290 nan 0.000 0.545 87 D N -1.024 119.395 120.400 0.032 0.000 2.907 87 D HA -0.154 4.486 4.640 0.001 0.000 0.226 87 D C 1.300 177.625 176.300 0.040 0.000 1.141 87 D CA 1.785 55.802 54.000 0.028 0.000 0.779 87 D CB -0.827 39.985 40.800 0.020 0.000 1.095 87 D HN 0.890 nan 8.370 nan 0.000 0.430 88 E N 0.130 120.366 120.200 0.059 0.000 2.077 88 E HA -0.171 4.179 4.350 0.001 0.000 0.193 88 E C 2.381 179.023 176.600 0.071 0.000 0.989 88 E CA 1.052 57.503 56.400 0.085 0.000 0.800 88 E CB -0.048 29.720 29.700 0.113 0.000 0.746 88 E HN 0.534 nan 8.360 nan 0.000 0.452 89 I N 0.973 121.573 120.570 0.049 0.000 2.179 89 I HA -0.268 3.902 4.170 0.001 0.000 0.242 89 I C 2.634 178.720 176.117 -0.052 0.000 1.088 89 I CA 1.030 62.335 61.300 0.008 0.000 1.357 89 I CB -0.421 37.580 38.000 0.002 0.000 1.051 89 I HN 0.218 nan 8.210 nan 0.000 0.409 90 A N 1.195 123.990 122.820 -0.041 0.000 1.883 90 A HA -0.205 4.115 4.320 0.001 0.000 0.217 90 A C 2.308 179.862 177.584 -0.052 0.000 1.186 90 A CA 1.675 53.672 52.037 -0.066 0.000 0.624 90 A CB -0.922 18.057 19.000 -0.034 0.000 0.822 90 A HN 0.382 nan 8.150 nan 0.000 0.444 91 I N -0.348 120.222 120.570 -0.000 0.000 2.208 91 I HA -0.232 3.938 4.170 0.001 0.000 0.245 91 I C 2.694 178.834 176.117 0.039 0.000 1.097 91 I CA 1.196 62.516 61.300 0.034 0.000 1.363 91 I CB -0.661 37.380 38.000 0.069 0.000 1.051 91 I HN 0.420 nan 8.210 nan 0.000 0.413 92 G N 0.770 109.585 108.800 0.026 0.000 2.422 92 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 92 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 92 G C 1.750 176.612 174.900 -0.062 0.000 1.146 92 G CA 0.573 45.676 45.100 0.004 0.000 0.769 92 G HN 0.335 nan 8.290 nan 0.000 0.547 93 K N 0.106 120.402 120.400 -0.173 0.000 2.062 93 K HA -0.024 4.296 4.320 0.001 0.000 0.205 93 K C 2.114 178.640 176.600 -0.123 0.000 1.051 93 K CA 1.119 57.199 56.287 -0.345 0.000 0.941 93 K CB -0.088 31.960 32.500 -0.753 0.000 0.719 93 K HN 0.075 nan 8.250 nan 0.000 0.440 94 D N 1.178 121.538 120.400 -0.067 0.000 2.117 94 D HA -0.124 4.517 4.640 0.001 0.000 0.197 94 D C 1.866 178.217 176.300 0.086 0.000 0.987 94 D CA 0.969 54.975 54.000 0.009 0.000 0.829 94 D CB -0.098 40.714 40.800 0.020 0.000 0.961 94 D HN 0.081 nan 8.370 nan 0.000 0.460 95 L N 0.297 121.603 121.223 0.137 0.000 2.056 95 L HA -0.108 4.233 4.340 0.001 0.000 0.207 95 L C 2.462 179.459 176.870 0.212 0.000 1.078 95 L CA 1.078 56.096 54.840 0.297 0.000 0.749 95 L CB -0.343 41.925 42.059 0.350 0.000 0.901 95 L HN -0.022 nan 8.230 nan 0.000 0.433 96 A N -0.175 122.685 122.820 0.067 0.000 1.902 96 A HA -0.221 4.099 4.320 0.001 0.000 0.217 96 A C 1.930 179.394 177.584 -0.201 0.000 1.181 96 A CA 1.924 53.812 52.037 -0.249 0.000 0.623 96 A CB -0.492 18.410 19.000 -0.162 0.000 0.818 96 A HN 0.342 nan 8.150 nan 0.000 0.443 97 D N 0.144 120.533 120.400 -0.019 0.000 2.117 97 D HA -0.048 4.592 4.640 0.001 0.000 0.197 97 D C 2.241 178.505 176.300 -0.060 0.000 0.987 97 D CA 1.522 55.514 54.000 -0.014 0.000 0.829 97 D CB -0.488 40.342 40.800 0.050 0.000 0.961 97 D HN 0.413 nan 8.370 nan 0.000 0.460 98 A N 1.068 123.881 122.820 -0.011 0.000 1.933 98 A HA -0.075 4.246 4.320 0.001 0.000 0.218 98 A C 2.309 179.762 177.584 -0.219 0.000 1.175 98 A CA 2.246 54.302 52.037 0.032 0.000 0.628 98 A CB -0.657 18.517 19.000 0.290 0.000 0.814 98 A HN 0.242 nan 8.150 nan 0.000 0.444 99 A N -0.152 122.302 122.820 -0.609 0.000 1.930 99 A HA -0.115 4.205 4.320 0.001 0.000 0.217 99 A C 2.062 179.397 177.584 -0.416 0.000 1.175 99 A CA 2.250 53.721 52.037 -0.943 0.000 0.627 99 A CB -0.385 18.101 19.000 -0.856 0.000 0.815 99 A HN 0.496 nan 8.150 nan 0.000 0.443 100 K N 0.011 120.231 120.400 -0.299 0.000 2.026 100 K HA -0.102 4.219 4.320 0.001 0.000 0.208 100 K C 2.146 178.672 176.600 -0.124 0.000 1.048 100 K CA 1.789 57.964 56.287 -0.188 0.000 0.929 100 K CB -0.333 32.068 32.500 -0.164 0.000 0.713 100 K HN 0.344 nan 8.250 nan 0.000 0.439 101 R N -0.349 120.089 120.500 -0.103 0.000 2.105 101 R HA -0.072 4.268 4.340 0.001 0.000 0.239 101 R C 2.103 178.377 176.300 -0.044 0.000 1.135 101 R CA 1.437 57.504 56.100 -0.055 0.000 0.967 101 R CB -0.478 29.805 30.300 -0.028 0.000 0.861 101 R HN 0.357 nan 8.270 nan 0.000 0.442 102 A N -0.534 122.250 122.820 -0.059 0.000 2.076 102 A HA -0.025 4.295 4.320 0.001 0.000 0.220 102 A C 1.888 179.456 177.584 -0.028 0.000 1.160 102 A CA 1.572 53.595 52.037 -0.023 0.000 0.653 102 A CB -0.772 18.227 19.000 -0.002 0.000 0.801 102 A HN 0.590 nan 8.150 nan 0.000 0.455 103 G N -1.706 107.066 108.800 -0.047 0.000 2.382 103 G HA2 -0.439 3.521 3.960 0.001 0.000 0.259 103 G HA3 -0.439 3.521 3.960 0.001 0.000 0.259 103 G C 1.289 176.185 174.900 -0.007 0.000 1.009 103 G CA 1.860 46.943 45.100 -0.027 0.000 0.625 103 G HN 1.421 nan 8.290 nan 0.000 0.541 104 T N -1.182 113.370 114.554 -0.005 0.000 3.065 104 T HA 0.489 4.839 4.350 0.001 0.000 0.252 104 T C 1.077 175.806 174.700 0.047 0.000 1.099 104 T CA 0.300 62.415 62.100 0.024 0.000 1.063 104 T CB 0.313 69.173 68.868 -0.014 0.000 0.948 104 T HN 0.321 nan 8.240 nan 0.000 0.506 105 I N 3.045 123.626 120.570 0.019 0.000 2.436 105 I HA 0.188 4.358 4.170 0.001 0.000 0.289 105 I C 1.078 177.251 176.117 0.093 0.000 1.083 105 I CA 0.135 61.470 61.300 0.059 0.000 1.372 105 I CB 0.721 38.731 38.000 0.016 0.000 1.408 105 I HN 0.367 nan 8.210 nan 0.000 0.516 106 Q N 3.983 123.869 119.800 0.143 0.000 2.376 106 Q HA 0.063 4.403 4.340 0.001 0.000 0.206 106 Q C -0.078 176.052 176.000 0.216 0.000 0.921 106 Q CA 0.749 56.638 55.803 0.144 0.000 0.911 106 Q CB 0.476 29.296 28.738 0.138 0.000 1.032 106 Q HN 0.519 nan 8.270 nan 0.000 0.510 107 H N -0.704 118.467 119.070 0.169 0.000 3.083 107 H HA 0.239 4.796 4.556 0.001 0.000 0.339 107 H C -2.243 173.287 175.328 0.335 0.000 1.020 107 H CA -1.389 54.810 56.048 0.253 0.000 1.360 107 H CB 0.676 30.637 29.762 0.332 0.000 1.811 107 H HN 0.042 nan 8.280 nan 0.000 0.493 108 Y N 6.278 126.788 120.300 0.350 0.000 2.345 108 Y HA 0.471 5.021 4.550 0.000 0.000 0.331 108 Y C -0.835 175.107 175.900 0.071 0.000 0.959 108 Y CA -0.717 57.488 58.100 0.175 0.000 1.204 108 Y CB 0.559 39.063 38.460 0.073 0.000 1.135 108 Y HN 0.564 nan 8.280 nan 0.000 0.477 109 I N 7.474 128.001 120.570 -0.072 0.000 2.315 109 I HA 0.152 4.323 4.170 0.001 0.000 0.291 109 I C -1.147 174.887 176.117 -0.138 0.000 1.006 109 I CA -0.794 60.426 61.300 -0.133 0.000 1.265 109 I CB 0.737 38.643 38.000 -0.156 0.000 1.387 109 I HN 0.555 nan 8.210 nan 0.000 0.475 110 Y N 5.872 126.066 120.300 -0.176 0.000 2.352 110 Y HA 0.332 4.883 4.550 0.000 0.000 0.339 110 Y C 0.207 176.125 175.900 0.029 0.000 0.992 110 Y CA -0.776 57.291 58.100 -0.055 0.000 1.100 110 Y CB 1.879 40.508 38.460 0.283 0.000 1.192 110 Y HN 0.464 nan 8.280 nan 0.000 0.458 111 S N 4.785 120.017 115.700 -0.779 0.000 2.411 111 S HA 0.334 4.805 4.470 0.001 0.000 0.304 111 S C -0.231 173.871 174.600 -0.829 0.000 1.098 111 S CA -0.169 57.698 58.200 -0.556 0.000 1.068 111 S CB -0.442 62.569 63.200 -0.315 0.000 1.032 111 S HN 0.724 nan 8.310 nan 0.000 0.511 112 S N 4.404 119.755 115.700 -0.581 0.000 2.722 112 S HA 0.819 5.289 4.470 0.001 0.000 0.292 112 S C -0.674 173.508 174.600 -0.697 0.000 1.135 112 S CA -0.674 57.224 58.200 -0.504 0.000 1.003 112 S CB 0.575 63.598 63.200 -0.295 0.000 1.067 112 S HN 0.716 nan 8.310 nan 0.000 0.546 113 M N 1.721 121.133 119.600 -0.313 0.000 2.618 113 M HA 0.509 4.990 4.480 0.001 0.000 0.281 113 M C -2.766 173.713 176.300 0.298 0.000 1.267 113 M CA -2.228 53.006 55.300 -0.110 0.000 0.845 113 M CB 1.352 33.873 32.600 -0.132 0.000 1.732 113 M HN 0.334 nan 8.290 nan 0.000 0.461 114 P HA 0.183 nan 4.420 nan 0.000 0.274 114 P C -0.864 176.603 177.300 0.279 0.000 1.246 114 P CA -0.089 63.149 63.100 0.231 0.000 0.795 114 P CB 0.557 32.248 31.700 -0.015 0.000 1.006 115 D N 0.237 120.705 120.400 0.113 0.000 2.462 115 D HA 0.076 4.717 4.640 0.001 0.000 0.249 115 D C 0.899 177.385 176.300 0.309 0.000 1.117 115 D CA -0.257 53.868 54.000 0.209 0.000 0.900 115 D CB -0.106 40.733 40.800 0.065 0.000 1.039 115 D HN 0.383 nan 8.370 nan 0.000 0.516 116 H N 1.276 120.541 119.070 0.325 0.000 2.422 116 H HA -0.136 4.421 4.556 0.001 0.000 0.298 116 H C 1.823 177.394 175.328 0.406 0.000 1.098 116 H CA 1.605 57.920 56.048 0.446 0.000 1.315 116 H CB 0.364 30.298 29.762 0.287 0.000 1.382 116 H HN 0.411 nan 8.280 nan 0.000 0.523 117 S N 0.681 116.559 115.700 0.298 0.000 2.537 117 S HA -0.042 4.428 4.470 0.001 0.000 0.240 117 S C 1.905 176.456 174.600 -0.082 0.000 0.981 117 S CA 0.398 58.662 58.200 0.107 0.000 0.948 117 S CB -0.506 62.733 63.200 0.066 0.000 0.759 117 S HN 0.309 nan 8.310 nan 0.000 0.531 118 L N -1.030 120.066 121.223 -0.212 0.000 2.529 118 L HA 0.250 4.591 4.340 0.001 0.000 0.223 118 L C 0.940 177.271 176.870 -0.898 0.000 1.113 118 L CA 0.470 54.941 54.840 -0.615 0.000 0.861 118 L CB -0.153 41.343 42.059 -0.939 0.000 1.012 118 L HN 0.351 nan 8.230 nan 0.000 0.461 119 Y N -0.727 119.498 120.300 -0.125 0.000 2.500 119 Y HA 0.542 5.093 4.550 0.000 0.000 0.246 119 Y C 1.021 176.552 175.900 -0.615 0.000 1.146 119 Y CA -0.262 57.720 58.100 -0.198 0.000 1.230 119 Y CB 0.931 39.401 38.460 0.017 0.000 1.214 119 Y HN -0.001 nan 8.280 nan 0.000 0.526 120 G N 0.201 108.561 108.800 -0.732 0.000 2.320 120 G HA2 0.184 4.144 3.960 0.001 0.000 0.296 120 G HA3 0.184 4.144 3.960 0.001 0.000 0.296 120 G C -2.950 171.352 174.900 -0.995 0.000 1.306 120 G CA -1.074 43.250 45.100 -1.293 0.000 0.836 120 G HN -0.304 nan 8.290 nan 0.000 0.517 121 P HA 0.227 nan 4.420 nan 0.000 0.225 121 P C -0.987 176.092 177.300 -0.369 0.000 1.768 121 P CA 0.133 62.959 63.100 -0.456 0.000 0.943 121 P CB -0.351 31.194 31.700 -0.257 0.000 1.936 122 W N 1.713 122.878 121.300 -0.224 0.000 2.864 122 W HA 0.411 5.072 4.660 0.000 0.000 0.343 122 W C -2.239 174.212 176.519 -0.113 0.000 1.109 122 W CA -2.716 54.465 57.345 -0.274 0.000 1.192 122 W CB 0.825 30.148 29.460 -0.227 0.000 1.426 122 W HN -0.011 nan 8.180 nan 0.000 0.529 123 P HA 0.433 nan 4.420 nan 0.000 0.281 123 P C -0.741 176.623 177.300 0.108 0.000 1.264 123 P CA -0.321 62.830 63.100 0.085 0.000 0.824 123 P CB 1.360 33.083 31.700 0.038 0.000 1.092 124 A N 1.643 124.523 122.820 0.099 0.000 2.366 124 A HA 0.355 4.675 4.320 0.001 0.000 0.272 124 A C 0.152 177.769 177.584 0.054 0.000 1.135 124 A CA -0.560 51.560 52.037 0.139 0.000 0.804 124 A CB -0.106 18.976 19.000 0.136 0.000 1.064 124 A HN 0.353 nan 8.150 nan 0.000 0.499 125 V N 5.746 125.685 119.914 0.041 0.000 2.439 125 V HA 0.079 4.200 4.120 0.001 0.000 0.271 125 V C -1.328 174.709 176.094 -0.094 0.000 1.040 125 V CA -0.629 61.560 62.300 -0.185 0.000 1.002 125 V CB 0.789 32.274 31.823 -0.563 0.000 1.000 125 V HN 0.852 nan 8.190 nan 0.000 0.477 126 P HA -0.212 nan 4.420 nan 0.000 0.218 126 P C 1.413 178.729 177.300 0.027 0.000 1.154 126 P CA 1.795 64.884 63.100 -0.020 0.000 0.872 126 P CB 0.064 31.742 31.700 -0.037 0.000 0.790 127 M N -3.901 115.677 119.600 -0.037 0.000 2.495 127 M HA 0.044 4.524 4.480 0.001 0.000 0.237 127 M C 0.832 177.329 176.300 0.328 0.000 1.131 127 M CA 0.514 55.873 55.300 0.098 0.000 1.032 127 M CB -0.025 32.625 32.600 0.083 0.000 1.513 127 M HN 0.039 nan 8.290 nan 0.000 0.488 128 W N -0.346 121.034 121.300 0.134 0.000 3.227 128 W HA 0.381 5.041 4.660 0.001 0.000 0.246 128 W C 2.466 179.100 176.519 0.190 0.000 1.007 128 W CA 0.346 57.783 57.345 0.153 0.000 1.925 128 W CB -1.362 28.196 29.460 0.163 0.000 1.062 128 W HN 0.117 nan 8.180 nan 0.000 0.649 129 A N 1.599 124.683 122.820 0.440 0.000 1.915 129 A HA -0.221 4.099 4.320 0.001 0.000 0.220 129 A C -0.109 177.671 177.584 0.326 0.000 1.198 129 A CA 2.556 54.805 52.037 0.353 0.000 0.647 129 A CB -2.070 17.086 19.000 0.260 0.000 0.825 129 A HN 0.136 nan 8.150 nan 0.000 0.456 130 P HA -0.193 nan 4.420 nan 0.000 0.216 130 P C 1.177 178.628 177.300 0.253 0.000 1.150 130 P CA 1.749 64.980 63.100 0.218 0.000 0.843 130 P CB -0.099 31.709 31.700 0.180 0.000 0.787 131 K N -1.895 118.690 120.400 0.309 0.000 2.097 131 K HA -0.156 4.164 4.320 0.001 0.000 0.206 131 K C 2.000 178.825 176.600 0.376 0.000 1.049 131 K CA 1.199 57.709 56.287 0.371 0.000 0.933 131 K CB -0.717 31.950 32.500 0.278 0.000 0.717 131 K HN 0.110 nan 8.250 nan 0.000 0.442 132 F N 2.182 122.254 119.950 0.203 0.000 2.171 132 F HA -0.208 4.319 4.527 0.001 0.000 0.300 132 F C 2.178 178.043 175.800 0.108 0.000 1.090 132 F CA 1.424 59.520 58.000 0.160 0.000 1.293 132 F CB -0.368 38.748 39.000 0.193 0.000 1.013 132 F HN -0.065 nan 8.300 nan 0.000 0.486 133 T N -0.222 114.439 114.554 0.178 0.000 2.708 133 T HA -0.165 4.186 4.350 0.001 0.000 0.266 133 T C 2.199 176.885 174.700 -0.023 0.000 1.037 133 T CA 1.706 63.846 62.100 0.067 0.000 1.146 133 T CB -0.628 68.307 68.868 0.112 0.000 0.865 133 T HN 0.096 nan 8.240 nan 0.000 0.435 134 V N 1.439 121.351 119.914 -0.003 0.000 2.407 134 V HA -0.179 3.941 4.120 0.001 0.000 0.248 134 V C 2.483 178.473 176.094 -0.174 0.000 1.055 134 V CA 1.880 64.116 62.300 -0.106 0.000 1.049 134 V CB -0.618 31.075 31.823 -0.217 0.000 0.662 134 V HN 0.570 nan 8.190 nan 0.000 0.455 135 E N 0.667 120.752 120.200 -0.191 0.000 2.058 135 E HA -0.278 4.072 4.350 0.001 0.000 0.194 135 E C 2.041 178.347 176.600 -0.489 0.000 0.997 135 E CA 1.977 58.134 56.400 -0.405 0.000 0.801 135 E CB -0.230 29.076 29.700 -0.656 0.000 0.746 135 E HN 0.757 nan 8.360 nan 0.000 0.450 136 N N -1.008 117.419 118.700 -0.455 0.000 2.104 136 N HA -0.212 4.529 4.740 0.001 0.000 0.190 136 N C 1.800 177.223 175.510 -0.146 0.000 1.024 136 N CA 1.220 54.079 53.050 -0.318 0.000 0.853 136 N CB -0.227 38.118 38.487 -0.237 0.000 1.008 136 N HN 0.233 nan 8.380 nan 0.000 0.424 137 Y N 1.716 121.908 120.300 -0.180 0.000 2.114 137 Y HA -0.205 4.345 4.550 0.001 0.000 0.284 137 Y C 2.205 178.039 175.900 -0.110 0.000 1.143 137 Y CA 1.169 59.192 58.100 -0.127 0.000 1.135 137 Y CB -0.372 38.014 38.460 -0.123 0.000 0.980 137 Y HN -0.187 nan 8.280 nan 0.000 0.499 138 V N 1.025 120.911 119.914 -0.047 0.000 2.392 138 V HA -0.344 3.777 4.120 0.001 0.000 0.249 138 V C 2.322 178.408 176.094 -0.012 0.000 1.059 138 V CA 2.253 64.525 62.300 -0.047 0.000 1.051 138 V CB -0.656 31.285 31.823 0.197 0.000 0.658 138 V HN 0.383 nan 8.190 nan 0.000 0.455 139 R N -0.432 120.089 120.500 0.036 0.000 2.159 139 R HA -0.212 4.129 4.340 0.001 0.000 0.237 139 R C 2.280 178.545 176.300 -0.057 0.000 1.131 139 R CA 1.359 57.493 56.100 0.056 0.000 0.982 139 R CB -0.221 30.059 30.300 -0.033 0.000 0.868 139 R HN 0.469 nan 8.270 nan 0.000 0.453 140 Q N -0.044 119.650 119.800 -0.177 0.000 2.435 140 Q HA 0.118 4.458 4.340 0.001 0.000 0.207 140 Q C 0.079 175.941 176.000 -0.230 0.000 0.956 140 Q CA 0.459 56.136 55.803 -0.210 0.000 0.917 140 Q CB 0.328 28.896 28.738 -0.284 0.000 0.997 140 Q HN 0.232 nan 8.270 nan 0.000 0.497 141 L N -0.352 120.715 121.223 -0.261 0.000 2.395 141 L HA 0.266 4.606 4.340 0.001 0.000 0.269 141 L C 1.084 177.872 176.870 -0.136 0.000 1.133 141 L CA -0.366 54.336 54.840 -0.231 0.000 0.812 141 L CB 0.749 42.639 42.059 -0.281 0.000 1.125 141 L HN 0.107 nan 8.230 nan 0.000 0.452 142 G N 3.232 111.965 108.800 -0.113 0.000 3.392 142 G HA2 0.304 4.264 3.960 0.001 0.000 0.247 142 G HA3 0.304 4.264 3.960 0.001 0.000 0.247 142 G C -0.440 174.424 174.900 -0.061 0.000 1.161 142 G CA 0.022 45.080 45.100 -0.072 0.000 1.739 142 G HN 0.293 nan 8.290 nan 0.000 0.619 143 L N 0.128 121.311 121.223 -0.066 0.000 2.385 143 L HA 0.584 4.925 4.340 0.001 0.000 0.273 143 L C -2.545 174.330 176.870 0.008 0.000 0.990 143 L CA -2.252 52.561 54.840 -0.044 0.000 0.821 143 L CB 2.630 44.623 42.059 -0.110 0.000 1.279 143 L HN -0.178 nan 8.230 nan 0.000 0.412 144 P HA 0.239 nan 4.420 nan 0.000 0.267 144 P C -1.410 175.989 177.300 0.165 0.000 1.209 144 P CA 0.075 63.208 63.100 0.055 0.000 0.763 144 P CB 0.678 32.360 31.700 -0.029 0.000 0.816 145 S N 1.364 117.150 115.700 0.144 0.000 2.569 145 S HA 0.807 5.278 4.470 0.001 0.000 0.280 145 S C -0.766 173.780 174.600 -0.091 0.000 1.111 145 S CA -0.640 57.604 58.200 0.073 0.000 0.887 145 S CB 1.616 64.806 63.200 -0.017 0.000 1.095 145 S HN 0.236 nan 8.310 nan 0.000 0.476 146 T N 2.063 116.424 114.554 -0.320 0.000 2.912 146 T HA 0.628 4.979 4.350 0.001 0.000 0.299 146 T C -1.602 172.716 174.700 -0.638 0.000 1.052 146 T CA -0.404 61.528 62.100 -0.280 0.000 0.996 146 T CB 0.647 69.539 68.868 0.040 0.000 1.070 146 T HN 0.522 nan 8.240 nan 0.000 0.465 147 F N 2.073 122.156 119.950 0.221 0.000 2.449 147 F HA 0.587 5.115 4.527 0.001 0.000 0.342 147 F C 0.281 176.174 175.800 0.155 0.000 1.127 147 F CA -1.175 56.942 58.000 0.194 0.000 0.975 147 F CB 1.381 40.552 39.000 0.284 0.000 1.146 147 F HN 0.324 nan 8.300 nan 0.000 0.444 148 V N 0.507 120.493 119.914 0.122 0.000 2.483 148 V HA 0.531 4.652 4.120 0.001 0.000 0.295 148 V C -1.282 174.776 176.094 -0.061 0.000 1.035 148 V CA -1.065 61.264 62.300 0.047 0.000 0.896 148 V CB 1.278 33.064 31.823 -0.061 0.000 0.986 148 V HN 0.663 nan 8.190 nan 0.000 0.447 149 Y N 2.952 123.118 120.300 -0.224 0.000 2.402 149 Y HA 0.714 5.264 4.550 0.000 0.000 0.332 149 Y C 0.806 176.549 175.900 -0.261 0.000 0.960 149 Y CA -0.411 57.484 58.100 -0.340 0.000 1.228 149 Y CB 1.607 39.572 38.460 -0.827 0.000 1.120 149 Y HN 1.006 nan 8.280 nan 0.000 0.491 150 A N 2.925 125.747 122.820 0.003 0.000 2.409 150 A HA 0.560 4.880 4.320 0.001 0.000 0.262 150 A C 0.794 178.448 177.584 0.116 0.000 1.113 150 A CA 0.153 52.210 52.037 0.034 0.000 0.790 150 A CB -0.010 18.986 19.000 -0.008 0.000 1.046 150 A HN 0.854 nan 8.150 nan 0.000 0.496 151 G N 0.765 109.578 108.800 0.021 0.000 2.621 151 G HA2 0.470 4.430 3.960 0.001 0.000 0.271 151 G HA3 0.470 4.430 3.960 0.001 0.000 0.271 151 G C 0.122 174.717 174.900 -0.509 0.000 1.236 151 G CA -0.912 44.042 45.100 -0.242 0.000 0.958 151 G HN 0.776 nan 8.290 nan 0.000 0.512 152 I N 0.228 120.273 120.570 -0.875 0.000 2.683 152 I HA -0.027 4.143 4.170 0.001 0.000 0.286 152 I C -0.363 175.477 176.117 -0.462 0.000 1.175 152 I CA -0.130 60.644 61.300 -0.877 0.000 1.429 152 I CB 0.205 37.350 38.000 -1.425 0.000 1.371 152 I HN 0.235 nan 8.210 nan 0.000 0.569 153 Y N 5.888 126.003 120.300 -0.307 0.000 2.465 153 Y HA 0.042 4.593 4.550 0.000 0.000 0.331 153 Y C 1.431 177.206 175.900 -0.208 0.000 1.102 153 Y CA -0.374 57.606 58.100 -0.199 0.000 1.358 153 Y CB -0.187 38.156 38.460 -0.195 0.000 1.213 153 Y HN 0.481 nan 8.280 nan 0.000 0.525 154 N N 2.156 120.871 118.700 0.025 0.000 2.104 154 N HA -0.216 4.524 4.740 0.001 0.000 0.190 154 N C 1.212 176.427 175.510 -0.492 0.000 1.024 154 N CA 1.579 54.510 53.050 -0.197 0.000 0.853 154 N CB -0.349 37.879 38.487 -0.432 0.000 1.008 154 N HN 0.697 nan 8.380 nan 0.000 0.424 155 N N 0.724 119.127 118.700 -0.495 0.000 2.485 155 N HA -0.016 4.724 4.740 0.001 0.000 0.199 155 N C 0.343 175.848 175.510 -0.007 0.000 1.236 155 N CA 0.159 53.063 53.050 -0.244 0.000 0.852 155 N CB -0.391 38.049 38.487 -0.078 0.000 1.018 155 N HN 0.090 nan 8.380 nan 0.000 0.457 156 N N 0.305 118.900 118.700 -0.174 0.000 2.331 156 N HA -0.026 4.715 4.740 0.001 0.000 0.180 156 N C -0.420 175.070 175.510 -0.034 0.000 1.019 156 N CA 0.311 53.243 53.050 -0.196 0.000 0.881 156 N CB -0.228 37.801 38.487 -0.763 0.000 0.972 156 N HN 0.195 nan 8.380 nan 0.000 0.435 157 F N 0.825 120.844 119.950 0.115 0.000 2.578 157 F HA 0.136 4.663 4.527 0.000 0.000 0.381 157 F C 1.266 177.335 175.800 0.449 0.000 1.069 157 F CA 0.320 58.440 58.000 0.200 0.000 1.231 157 F CB 0.552 39.600 39.000 0.081 0.000 1.086 157 F HN -0.280 nan 8.300 nan 0.000 0.564 158 T N 0.455 115.366 114.554 0.596 0.000 2.840 158 T HA 0.335 4.685 4.350 0.001 0.000 0.317 158 T C 0.398 175.324 174.700 0.376 0.000 1.401 158 T CA -0.121 62.276 62.100 0.495 0.000 1.028 158 T CB 1.192 70.224 68.868 0.273 0.000 1.317 158 T HN 0.533 nan 8.240 nan 0.000 0.495 159 S N 2.383 118.275 115.700 0.320 0.000 2.548 159 S HA 0.327 4.797 4.470 0.001 0.000 0.215 159 S C 0.807 175.472 174.600 0.109 0.000 0.976 159 S CA -0.350 58.017 58.200 0.278 0.000 0.908 159 S CB -0.554 62.888 63.200 0.403 0.000 0.781 159 S HN 0.611 nan 8.310 nan 0.000 0.519 160 L N 2.765 123.965 121.223 -0.038 0.000 2.483 160 L HA 0.242 4.583 4.340 0.001 0.000 0.275 160 L C -1.709 175.013 176.870 -0.247 0.000 1.220 160 L CA -1.700 52.969 54.840 -0.285 0.000 0.833 160 L CB 0.145 41.757 42.059 -0.746 0.000 1.102 160 L HN 0.070 nan 8.230 nan 0.000 0.490 161 P HA -0.026 nan 4.420 nan 0.000 0.238 161 P C -1.088 176.382 177.300 0.282 0.000 1.714 161 P CA 0.174 63.314 63.100 0.067 0.000 0.908 161 P CB -0.333 31.422 31.700 0.091 0.000 1.893 162 Y N 0.542 120.943 120.300 0.168 0.000 2.334 162 Y HA 0.404 4.954 4.550 0.000 0.000 0.328 162 Y C -1.640 174.387 175.900 0.212 0.000 1.130 162 Y CA -4.026 54.189 58.100 0.193 0.000 1.163 162 Y CB -0.413 38.171 38.460 0.208 0.000 1.207 162 Y HN 0.054 nan 8.280 nan 0.000 0.471 163 P HA -0.051 nan 4.420 nan 0.000 0.266 163 P C 0.702 178.144 177.300 0.237 0.000 1.186 163 P CA 0.291 63.538 63.100 0.245 0.000 0.767 163 P CB 0.550 32.349 31.700 0.166 0.000 0.820 164 L N 1.720 122.998 121.223 0.091 0.000 4.749 164 L HA -0.280 4.060 4.340 0.001 0.000 0.383 164 L C 0.436 177.257 176.870 -0.082 0.000 0.807 164 L CA 2.086 56.877 54.840 -0.083 0.000 2.464 164 L CB -1.612 40.273 42.059 -0.290 0.000 0.940 164 L HN 0.415 nan 8.230 nan 0.000 0.659 165 F N 0.633 120.794 119.950 0.351 0.000 2.928 165 F HA 0.435 4.962 4.527 0.001 0.000 0.337 165 F C 0.985 176.884 175.800 0.165 0.000 1.259 165 F CA -0.181 57.883 58.000 0.106 0.000 1.267 165 F CB 0.074 38.892 39.000 -0.303 0.000 0.986 165 F HN 0.174 nan 8.300 nan 0.000 0.507 166 Q N 1.534 121.574 119.800 0.400 0.000 2.267 166 Q HA 0.335 4.675 4.340 0.001 0.000 0.255 166 Q C -0.352 175.823 176.000 0.293 0.000 0.923 166 Q CA -0.682 55.315 55.803 0.324 0.000 0.925 166 Q CB 1.181 30.062 28.738 0.239 0.000 1.195 166 Q HN 0.208 nan 8.270 nan 0.000 0.417 167 M N 4.557 124.282 119.600 0.208 0.000 3.028 167 M HA 0.180 4.660 4.480 0.001 0.000 0.296 167 M C -0.848 175.606 176.300 0.256 0.000 1.314 167 M CA -0.164 55.155 55.300 0.031 0.000 1.383 167 M CB 0.283 32.672 32.600 -0.353 0.000 1.128 167 M HN 0.556 nan 8.290 nan 0.000 0.544 168 E N 2.323 122.643 120.200 0.199 0.000 2.417 168 E HA 0.061 4.411 4.350 0.001 0.000 0.261 168 E C -1.092 175.588 176.600 0.133 0.000 1.000 168 E CA -0.247 56.235 56.400 0.138 0.000 0.919 168 E CB 0.592 30.270 29.700 -0.037 0.000 0.955 168 E HN 0.643 nan 8.360 nan 0.000 0.455 169 L N 6.092 127.320 121.223 0.008 0.000 2.313 169 L HA 0.203 4.544 4.340 0.001 0.000 0.282 169 L C -0.557 176.163 176.870 -0.250 0.000 1.092 169 L CA -0.101 54.492 54.840 -0.412 0.000 0.831 169 L CB 0.716 42.556 42.059 -0.365 0.000 1.159 169 L HN 0.600 nan 8.230 nan 0.000 0.442 170 M N 6.143 125.572 119.600 -0.285 0.000 2.368 170 M HA 0.359 4.839 4.480 0.001 0.000 0.311 170 M C -1.311 174.905 176.300 -0.140 0.000 1.168 170 M CA -2.471 52.737 55.300 -0.153 0.000 1.044 170 M CB 0.099 32.633 32.600 -0.110 0.000 1.506 170 M HN 0.324 nan 8.290 nan 0.000 0.475 171 P HA -0.178 nan 4.420 nan 0.000 0.218 171 P C 0.450 177.713 177.300 -0.061 0.000 1.146 171 P CA 1.359 64.424 63.100 -0.057 0.000 0.813 171 P CB 0.005 31.685 31.700 -0.034 0.000 0.778 172 D N -2.117 118.240 120.400 -0.071 0.000 2.328 172 D HA 0.081 4.721 4.640 0.001 0.000 0.226 172 D C 1.362 177.610 176.300 -0.086 0.000 1.066 172 D CA 0.519 54.482 54.000 -0.061 0.000 0.861 172 D CB -0.827 39.946 40.800 -0.045 0.000 0.912 172 D HN 0.221 nan 8.370 nan 0.000 0.521 173 G N 0.374 109.086 108.800 -0.147 0.000 2.176 173 G HA2 -0.277 3.683 3.960 0.001 0.000 0.253 173 G HA3 -0.277 3.683 3.960 0.001 0.000 0.253 173 G C 0.502 175.225 174.900 -0.296 0.000 0.979 173 G CA 0.612 45.593 45.100 -0.199 0.000 0.641 173 G HN 0.791 nan 8.290 nan 0.000 0.530 174 T N -1.590 112.814 114.554 -0.251 0.000 2.902 174 T HA 0.740 5.091 4.350 0.001 0.000 0.280 174 T C -0.220 174.279 174.700 -0.336 0.000 0.992 174 T CA -0.648 61.339 62.100 -0.188 0.000 1.015 174 T CB 1.915 70.744 68.868 -0.066 0.000 1.044 174 T HN 0.343 nan 8.240 nan 0.000 0.520 175 F N 0.146 120.041 119.950 -0.091 0.000 2.508 175 F HA 0.572 5.100 4.527 0.001 0.000 0.325 175 F C 0.505 176.273 175.800 -0.054 0.000 1.090 175 F CA -0.839 57.094 58.000 -0.112 0.000 0.945 175 F CB 2.279 41.167 39.000 -0.186 0.000 1.156 175 F HN 0.670 nan 8.300 nan 0.000 0.463 176 E N 1.810 122.121 120.200 0.185 0.000 2.275 176 E HA 0.155 4.505 4.350 0.001 0.000 0.270 176 E C -1.926 174.796 176.600 0.202 0.000 0.882 176 E CA -0.813 55.694 56.400 0.177 0.000 0.758 176 E CB 2.238 32.054 29.700 0.194 0.000 1.195 176 E HN 0.502 nan 8.360 nan 0.000 0.419 177 W N 4.421 125.772 121.300 0.085 0.000 2.329 177 W HA 0.330 4.990 4.660 0.001 0.000 0.312 177 W C -1.262 175.380 176.519 0.205 0.000 1.054 177 W CA -0.734 56.688 57.345 0.129 0.000 1.245 177 W CB 0.491 30.057 29.460 0.175 0.000 1.255 177 W HN 0.524 nan 8.180 nan 0.000 0.436 178 H N 4.538 123.569 119.070 -0.064 0.000 2.476 178 H HA 0.808 5.364 4.556 0.001 0.000 0.328 178 H C -0.263 174.833 175.328 -0.387 0.000 1.073 178 H CA -0.638 55.189 56.048 -0.368 0.000 1.229 178 H CB 1.280 30.947 29.762 -0.158 0.000 1.432 178 H HN 0.480 nan 8.280 nan 0.000 0.477 179 A N 3.849 126.383 122.820 -0.477 0.000 2.610 179 A HA 0.507 4.827 4.320 0.001 0.000 0.291 179 A C -2.409 175.017 177.584 -0.264 0.000 1.086 179 A CA -1.501 50.363 52.037 -0.288 0.000 0.677 179 A CB 1.265 20.176 19.000 -0.149 0.000 1.278 179 A HN 0.423 nan 8.150 nan 0.000 0.414 180 P HA 0.138 nan 4.420 nan 0.000 0.241 180 P C -0.129 177.081 177.300 -0.149 0.000 1.191 180 P CA 0.315 63.257 63.100 -0.263 0.000 0.771 180 P CB -0.128 31.389 31.700 -0.305 0.000 0.929 181 F N 1.271 121.251 119.950 0.050 0.000 2.607 181 F HA -0.018 4.509 4.527 0.001 0.000 0.374 181 F C 1.456 177.309 175.800 0.089 0.000 1.104 181 F CA -0.329 57.712 58.000 0.068 0.000 1.296 181 F CB -0.435 38.559 39.000 -0.012 0.000 1.085 181 F HN -0.077 nan 8.300 nan 0.000 0.584 182 D N 5.210 125.770 120.400 0.266 0.000 2.493 182 D HA -0.028 4.613 4.640 0.001 0.000 0.240 182 D C -1.686 174.674 176.300 0.100 0.000 1.142 182 D CA -1.028 53.070 54.000 0.165 0.000 0.872 182 D CB 1.380 42.256 40.800 0.126 0.000 1.173 182 D HN 0.234 nan 8.370 nan 0.000 0.467 183 P HA -0.115 nan 4.420 nan 0.000 0.218 183 P C 0.247 177.508 177.300 -0.065 0.000 1.146 183 P CA 1.159 64.263 63.100 0.006 0.000 0.813 183 P CB 0.301 32.093 31.700 0.154 0.000 0.778 184 D N -2.131 118.271 120.400 0.003 0.000 2.474 184 D HA 0.142 4.782 4.640 0.001 0.000 0.213 184 D C 0.698 177.013 176.300 0.025 0.000 1.120 184 D CA 0.030 54.036 54.000 0.010 0.000 0.836 184 D CB 0.644 41.460 40.800 0.028 0.000 1.019 184 D HN 0.219 nan 8.370 nan 0.000 0.507 185 I N 4.485 125.079 120.570 0.039 0.000 2.452 185 I HA 0.095 4.265 4.170 0.001 0.000 0.287 185 I C -2.050 174.090 176.117 0.037 0.000 1.079 185 I CA -1.576 59.757 61.300 0.055 0.000 1.387 185 I CB 0.862 38.916 38.000 0.091 0.000 1.404 185 I HN -0.317 nan 8.210 nan 0.000 0.522 186 P HA 0.173 nan 4.420 nan 0.000 0.271 186 P C -0.917 176.370 177.300 -0.022 0.000 1.216 186 P CA 0.068 63.193 63.100 0.041 0.000 0.771 186 P CB 0.983 32.711 31.700 0.047 0.000 0.864 187 L N 4.785 125.976 121.223 -0.053 0.000 2.322 187 L HA 0.555 4.896 4.340 0.001 0.000 0.269 187 L C -2.173 174.375 176.870 -0.536 0.000 1.012 187 L CA -2.650 51.952 54.840 -0.398 0.000 0.815 187 L CB 2.425 44.078 42.059 -0.677 0.000 1.295 187 L HN 0.215 nan 8.230 nan 0.000 0.438 188 P HA 0.163 nan 4.420 nan 0.000 0.293 188 P C -1.619 175.148 177.300 -0.889 0.000 1.300 188 P CA -0.380 62.331 63.100 -0.647 0.000 0.792 188 P CB 0.525 31.866 31.700 -0.598 0.000 0.925 189 W N 3.391 124.552 121.300 -0.231 0.000 2.578 189 W HA 0.701 5.362 4.660 0.000 0.000 0.364 189 W C -0.242 176.243 176.519 -0.057 0.000 1.144 189 W CA -0.682 56.559 57.345 -0.172 0.000 1.242 189 W CB 1.513 30.922 29.460 -0.084 0.000 1.382 189 W HN 0.108 nan 8.180 nan 0.000 0.625 190 L N 2.109 123.476 121.223 0.240 0.000 2.588 190 L HA 0.188 4.528 4.340 0.001 0.000 0.263 190 L C -1.418 175.605 176.870 0.255 0.000 0.935 190 L CA -0.543 54.459 54.840 0.270 0.000 0.891 190 L CB 1.875 44.060 42.059 0.210 0.000 1.318 190 L HN 0.360 nan 8.230 nan 0.000 0.409 191 D N 3.775 124.321 120.400 0.244 0.000 2.494 191 D HA 0.307 4.947 4.640 0.001 0.000 0.217 191 D C 0.862 177.230 176.300 0.113 0.000 1.153 191 D CA 0.390 54.481 54.000 0.151 0.000 0.954 191 D CB 1.736 42.664 40.800 0.213 0.000 1.034 191 D HN 0.664 nan 8.370 nan 0.000 0.518 192 A N 3.997 126.844 122.820 0.044 0.000 1.859 192 A HA -0.240 4.081 4.320 0.001 0.000 0.217 192 A C 1.969 179.476 177.584 -0.128 0.000 1.198 192 A CA 1.840 53.842 52.037 -0.059 0.000 0.629 192 A CB -0.554 18.217 19.000 -0.381 0.000 0.830 192 A HN 0.674 nan 8.150 nan 0.000 0.446 193 E N -1.194 118.876 120.200 -0.216 0.000 2.048 193 E HA -0.293 4.057 4.350 0.001 0.000 0.202 193 E C 1.930 178.355 176.600 -0.292 0.000 1.021 193 E CA 1.844 58.054 56.400 -0.316 0.000 0.825 193 E CB -0.222 29.185 29.700 -0.488 0.000 0.756 193 E HN 0.794 nan 8.360 nan 0.000 0.454 194 H N -0.902 118.174 119.070 0.011 0.000 2.465 194 H HA 0.046 4.602 4.556 0.000 0.000 0.289 194 H C 1.081 176.432 175.328 0.038 0.000 1.022 194 H CA 1.100 57.168 56.048 0.034 0.000 1.340 194 H CB 0.341 30.156 29.762 0.087 0.000 1.437 194 H HN 0.274 nan 8.280 nan 0.000 0.539 195 D N 0.061 120.553 120.400 0.154 0.000 2.423 195 D HA 0.032 4.672 4.640 0.001 0.000 0.208 195 D C 2.164 178.512 176.300 0.079 0.000 1.068 195 D CA 0.089 54.163 54.000 0.123 0.000 0.860 195 D CB 0.496 41.278 40.800 -0.030 0.000 0.992 195 D HN 0.046 nan 8.370 nan 0.000 0.504 196 V N 1.519 121.456 119.914 0.038 0.000 2.261 196 V HA -0.146 3.975 4.120 0.001 0.000 0.246 196 V C 2.608 178.589 176.094 -0.189 0.000 1.047 196 V CA 2.263 64.543 62.300 -0.033 0.000 1.015 196 V CB -0.941 30.833 31.823 -0.081 0.000 0.642 196 V HN 0.229 nan 8.190 nan 0.000 0.446 197 G N 0.611 109.276 108.800 -0.224 0.000 2.514 197 G HA2 -0.235 3.726 3.960 0.001 0.000 0.217 197 G HA3 -0.235 3.726 3.960 0.001 0.000 0.217 197 G C -0.215 174.491 174.900 -0.324 0.000 1.198 197 G CA 1.354 46.291 45.100 -0.272 0.000 0.780 197 G HN 0.503 nan 8.290 nan 0.000 0.565 198 P HA -0.028 nan 4.420 nan 0.000 0.216 198 P C 2.186 179.270 177.300 -0.360 0.000 1.150 198 P CA 1.996 64.696 63.100 -0.666 0.000 0.837 198 P CB -0.137 30.547 31.700 -1.693 0.000 0.786 199 A N -0.605 122.100 122.820 -0.193 0.000 1.873 199 A HA -0.158 4.163 4.320 0.001 0.000 0.215 199 A C 2.200 179.664 177.584 -0.200 0.000 1.186 199 A CA 1.443 53.478 52.037 -0.002 0.000 0.616 199 A CB -1.662 17.457 19.000 0.198 0.000 0.823 199 A HN 0.095 nan 8.150 nan 0.000 0.442 200 L N -0.571 120.457 121.223 -0.325 0.000 2.046 200 L HA -0.174 4.167 4.340 0.001 0.000 0.208 200 L C 2.541 179.132 176.870 -0.466 0.000 1.077 200 L CA 0.966 55.490 54.840 -0.527 0.000 0.747 200 L CB -0.524 41.133 42.059 -0.670 0.000 0.896 200 L HN 0.365 nan 8.230 nan 0.000 0.432 201 L N -0.615 120.472 121.223 -0.228 0.000 2.131 201 L HA -0.228 4.113 4.340 0.001 0.000 0.210 201 L C 2.661 179.544 176.870 0.022 0.000 1.092 201 L CA 0.939 55.764 54.840 -0.024 0.000 0.759 201 L CB -0.315 41.730 42.059 -0.023 0.000 0.903 201 L HN 0.324 nan 8.230 nan 0.000 0.435 202 Q N 0.560 120.340 119.800 -0.033 0.000 2.119 202 Q HA -0.139 4.202 4.340 0.001 0.000 0.201 202 Q C 2.026 178.064 176.000 0.063 0.000 0.972 202 Q CA 1.504 57.343 55.803 0.061 0.000 0.847 202 Q CB -0.143 28.656 28.738 0.101 0.000 0.903 202 Q HN 0.468 nan 8.270 nan 0.000 0.433 203 I N -0.514 119.963 120.570 -0.155 0.000 2.208 203 I HA -0.274 3.896 4.170 0.001 0.000 0.245 203 I C 1.733 177.869 176.117 0.032 0.000 1.097 203 I CA 1.277 62.409 61.300 -0.279 0.000 1.363 203 I CB -0.339 37.233 38.000 -0.712 0.000 1.051 203 I HN 0.204 nan 8.210 nan 0.000 0.413 204 F N 1.010 120.957 119.950 -0.004 0.000 2.171 204 F HA -0.196 4.331 4.527 0.000 0.000 0.300 204 F C 2.566 178.474 175.800 0.181 0.000 1.090 204 F CA 0.989 59.039 58.000 0.082 0.000 1.293 204 F CB -0.240 38.750 39.000 -0.017 0.000 1.013 204 F HN -0.076 nan 8.300 nan 0.000 0.486 205 K N 0.101 120.700 120.400 0.332 0.000 2.057 205 K HA -0.167 4.153 4.320 0.001 0.000 0.206 205 K C 1.497 178.243 176.600 0.243 0.000 1.050 205 K CA 1.574 58.011 56.287 0.251 0.000 0.935 205 K CB -0.249 32.367 32.500 0.194 0.000 0.715 205 K HN 0.132 nan 8.250 nan 0.000 0.439 206 D N -0.229 120.349 120.400 0.296 0.000 2.117 206 D HA -0.036 4.605 4.640 0.001 0.000 0.197 206 D C 0.993 177.440 176.300 0.246 0.000 0.987 206 D CA 1.432 55.602 54.000 0.284 0.000 0.829 206 D CB -0.138 40.951 40.800 0.482 0.000 0.961 206 D HN 0.367 nan 8.370 nan 0.000 0.460 207 G N -0.417 108.607 108.800 0.374 0.000 2.612 207 G HA2 -0.135 3.825 3.960 0.001 0.000 0.686 207 G HA3 -0.135 3.825 3.960 0.001 0.000 0.686 207 G C -2.110 172.858 174.900 0.114 0.000 1.274 207 G CA -0.230 45.032 45.100 0.271 0.000 0.849 207 G HN -0.059 nan 8.290 nan 0.000 0.595 208 P HA -0.096 nan 4.420 nan 0.000 0.219 208 P C 1.457 178.670 177.300 -0.144 0.000 1.150 208 P CA 1.533 64.371 63.100 -0.437 0.000 0.814 208 P CB 0.091 31.556 31.700 -0.391 0.000 0.787 209 Q N 0.279 120.028 119.800 -0.087 0.000 2.119 209 Q HA -0.144 4.196 4.340 0.001 0.000 0.201 209 Q C 2.389 178.321 176.000 -0.113 0.000 0.972 209 Q CA 1.381 57.143 55.803 -0.068 0.000 0.847 209 Q CB -0.342 28.364 28.738 -0.053 0.000 0.903 209 Q HN 0.307 nan 8.270 nan 0.000 0.433 210 K N -0.129 120.152 120.400 -0.198 0.000 2.116 210 K HA -0.120 4.200 4.320 0.001 0.000 0.203 210 K C 0.884 177.087 176.600 -0.663 0.000 1.052 210 K CA 0.937 56.938 56.287 -0.477 0.000 0.952 210 K CB 0.123 32.225 32.500 -0.663 0.000 0.729 210 K HN 0.221 nan 8.250 nan 0.000 0.446 211 W N 1.202 122.440 121.300 -0.103 0.000 3.127 211 W HA 0.235 4.895 4.660 0.001 0.000 0.344 211 W C 0.087 176.685 176.519 0.132 0.000 1.151 211 W CA -1.112 56.185 57.345 -0.080 0.000 1.765 211 W CB 0.183 29.678 29.460 0.058 0.000 1.085 211 W HN -0.028 nan 8.180 nan 0.000 0.596 212 N N 1.088 119.941 118.700 0.256 0.000 2.411 212 N HA 0.166 4.906 4.740 0.001 0.000 0.261 212 N C 1.170 176.883 175.510 0.339 0.000 1.248 212 N CA 1.892 55.076 53.050 0.224 0.000 0.885 212 N CB 0.783 39.327 38.487 0.094 0.000 1.062 212 N HN 0.300 nan 8.380 nan 0.000 0.471 213 G N 2.128 111.127 108.800 0.331 0.000 2.225 213 G HA2 -0.245 3.715 3.960 0.001 0.000 0.254 213 G HA3 -0.245 3.715 3.960 0.001 0.000 0.254 213 G C 0.126 175.256 174.900 0.384 0.000 0.988 213 G CA 0.195 45.501 45.100 0.344 0.000 0.625 213 G HN 0.778 nan 8.290 nan 0.000 0.527 214 H N 0.568 119.852 119.070 0.357 0.000 2.615 214 H HA 0.455 5.012 4.556 0.001 0.000 0.363 214 H C 0.543 176.128 175.328 0.428 0.000 1.148 214 H CA 0.027 56.306 56.048 0.385 0.000 1.401 214 H CB 0.626 30.713 29.762 0.541 0.000 1.461 214 H HN 0.212 nan 8.280 nan 0.000 0.588 215 R N 2.160 122.938 120.500 0.463 0.000 2.387 215 R HA 0.454 4.794 4.340 0.001 0.000 0.314 215 R C -0.579 175.966 176.300 0.407 0.000 0.958 215 R CA -0.570 55.812 56.100 0.471 0.000 0.846 215 R CB 1.379 31.849 30.300 0.283 0.000 1.147 215 R HN 0.443 nan 8.270 nan 0.000 0.447 216 I N 1.851 122.604 120.570 0.305 0.000 2.436 216 I HA 0.344 4.515 4.170 0.001 0.000 0.289 216 I C -0.056 175.999 176.117 -0.103 0.000 1.010 216 I CA -0.892 60.455 61.300 0.078 0.000 1.098 216 I CB 2.143 40.021 38.000 -0.204 0.000 1.266 216 I HN 0.615 nan 8.210 nan 0.000 0.434 217 A N 7.518 130.123 122.820 -0.358 0.000 2.310 217 A HA 0.451 4.772 4.320 0.001 0.000 0.300 217 A C -0.104 177.205 177.584 -0.459 0.000 1.269 217 A CA -0.294 51.289 52.037 -0.757 0.000 0.909 217 A CB 0.042 18.364 19.000 -1.129 0.000 1.144 217 A HN 0.759 nan 8.150 nan 0.000 0.540 218 L N 3.600 124.616 121.223 -0.346 0.000 2.384 218 L HA 0.245 4.585 4.340 0.001 0.000 0.258 218 L C 0.467 177.180 176.870 -0.262 0.000 1.266 218 L CA 0.186 54.842 54.840 -0.306 0.000 1.162 218 L CB -0.170 41.806 42.059 -0.139 0.000 1.375 218 L HN 0.780 nan 8.230 nan 0.000 0.420 219 T N 0.122 114.401 114.554 -0.460 0.000 2.993 219 T HA 0.407 4.757 4.350 0.001 0.000 0.312 219 T C 0.023 174.384 174.700 -0.566 0.000 1.115 219 T CA -0.321 61.604 62.100 -0.292 0.000 1.027 219 T CB 0.883 69.667 68.868 -0.139 0.000 1.116 219 T HN 0.225 nan 8.240 nan 0.000 0.464 220 F N 2.179 121.961 119.950 -0.280 0.000 2.682 220 F HA 0.404 4.931 4.527 0.000 0.000 0.308 220 F C 1.022 176.305 175.800 -0.861 0.000 1.093 220 F CA -0.517 57.060 58.000 -0.704 0.000 1.244 220 F CB 0.750 39.233 39.000 -0.862 0.000 1.052 220 F HN 0.692 nan 8.300 nan 0.000 0.573 221 E N -0.025 120.046 120.200 -0.215 0.000 2.378 221 E HA 0.334 4.684 4.350 0.001 0.000 0.283 221 E C -1.243 175.401 176.600 0.073 0.000 0.979 221 E CA -0.879 55.471 56.400 -0.084 0.000 0.795 221 E CB 1.655 31.395 29.700 0.066 0.000 1.221 221 E HN -0.027 nan 8.360 nan 0.000 0.428 222 T N 1.488 116.086 114.554 0.072 0.000 2.824 222 T HA 0.722 5.073 4.350 0.001 0.000 0.280 222 T C -0.191 174.616 174.700 0.179 0.000 0.995 222 T CA -0.696 61.474 62.100 0.116 0.000 1.009 222 T CB 0.693 69.579 68.868 0.030 0.000 0.955 222 T HN 0.442 nan 8.240 nan 0.000 0.452 223 L N 2.495 123.903 121.223 0.308 0.000 2.482 223 L HA 0.522 4.863 4.340 0.001 0.000 0.263 223 L C 0.391 177.424 176.870 0.272 0.000 0.957 223 L CA -1.105 53.867 54.840 0.220 0.000 0.836 223 L CB 2.670 44.770 42.059 0.068 0.000 1.324 223 L HN 0.964 nan 8.230 nan 0.000 0.406 224 S N 1.077 116.852 115.700 0.124 0.000 2.614 224 S HA 0.374 4.844 4.470 0.001 0.000 0.265 224 S C -2.091 172.536 174.600 0.045 0.000 1.303 224 S CA -1.045 57.194 58.200 0.065 0.000 1.000 224 S CB 1.126 64.332 63.200 0.009 0.000 0.935 224 S HN 0.411 nan 8.310 nan 0.000 0.551 225 P HA -0.088 nan 4.420 nan 0.000 0.216 225 P C 1.522 178.706 177.300 -0.193 0.000 1.150 225 P CA 0.676 63.599 63.100 -0.295 0.000 0.843 225 P CB -0.101 30.663 31.700 -1.561 0.000 0.787 226 V N -0.434 119.364 119.914 -0.194 0.000 2.407 226 V HA -0.273 3.847 4.120 0.001 0.000 0.248 226 V C 2.400 178.499 176.094 0.008 0.000 1.055 226 V CA 1.852 64.133 62.300 -0.032 0.000 1.049 226 V CB -1.144 30.675 31.823 -0.006 0.000 0.662 226 V HN 0.206 nan 8.190 nan 0.000 0.455 227 Q N -0.981 118.820 119.800 0.001 0.000 2.172 227 Q HA -0.108 4.233 4.340 0.001 0.000 0.200 227 Q C 2.306 178.295 176.000 -0.019 0.000 0.964 227 Q CA 1.241 57.047 55.803 0.005 0.000 0.855 227 Q CB -0.088 28.659 28.738 0.015 0.000 0.918 227 Q HN 0.539 nan 8.270 nan 0.000 0.444 228 V N 0.028 119.921 119.914 -0.035 0.000 2.270 228 V HA -0.303 3.817 4.120 0.001 0.000 0.245 228 V C 2.276 178.352 176.094 -0.029 0.000 1.043 228 V CA 1.509 63.737 62.300 -0.120 0.000 1.014 228 V CB -0.452 31.241 31.823 -0.215 0.000 0.645 228 V HN 0.502 nan 8.190 nan 0.000 0.447 229 C N 0.392 119.697 119.300 0.008 0.000 2.413 229 C HA -0.119 4.341 4.460 0.001 0.000 0.277 229 C C 3.026 178.040 174.990 0.040 0.000 1.265 229 C CA 0.817 59.834 59.018 -0.002 0.000 1.752 229 C CB -1.409 26.392 27.740 0.100 0.000 1.998 229 C HN 0.634 nan 8.230 nan 0.000 0.489 230 A N 0.071 122.912 122.820 0.035 0.000 2.066 230 A HA 0.215 4.535 4.320 0.001 0.000 0.218 230 A C 2.284 179.874 177.584 0.010 0.000 1.157 230 A CA 1.663 53.715 52.037 0.026 0.000 0.670 230 A CB -0.523 18.489 19.000 0.020 0.000 0.804 230 A HN 0.560 nan 8.150 nan 0.000 0.453 231 A N -1.268 121.552 122.820 0.001 0.000 1.930 231 A HA 0.147 4.467 4.320 0.001 0.000 0.215 231 A C 1.858 179.376 177.584 -0.109 0.000 1.176 231 A CA 1.085 53.087 52.037 -0.059 0.000 0.632 231 A CB -0.578 18.365 19.000 -0.095 0.000 0.819 231 A HN 0.416 nan 8.150 nan 0.000 0.445 232 F N 0.028 119.830 119.950 -0.248 0.000 2.113 232 F HA -0.105 4.423 4.527 0.001 0.000 0.297 232 F C 2.975 178.655 175.800 -0.199 0.000 1.103 232 F CA 1.593 59.404 58.000 -0.315 0.000 1.248 232 F CB -0.467 38.244 39.000 -0.483 0.000 0.999 232 F HN 0.256 nan 8.300 nan 0.000 0.475 233 S N -0.111 115.626 115.700 0.062 0.000 2.370 233 S HA -0.243 4.227 4.470 0.001 0.000 0.226 233 S C 2.360 176.969 174.600 0.014 0.000 1.033 233 S CA 1.479 59.704 58.200 0.042 0.000 1.011 233 S CB -0.304 62.923 63.200 0.044 0.000 0.852 233 S HN 0.335 nan 8.310 nan 0.000 0.457 234 R N 0.080 120.574 120.500 -0.009 0.000 2.090 234 R HA 0.053 4.394 4.340 0.001 0.000 0.228 234 R C 2.336 178.611 176.300 -0.043 0.000 1.110 234 R CA 1.167 57.254 56.100 -0.023 0.000 0.973 234 R CB -0.497 29.785 30.300 -0.031 0.000 0.869 234 R HN 0.479 nan 8.270 nan 0.000 0.440 235 A N 0.458 123.227 122.820 -0.084 0.000 1.930 235 A HA 0.000 4.321 4.320 0.001 0.000 0.215 235 A C 1.836 179.389 177.584 -0.052 0.000 1.176 235 A CA 0.802 52.772 52.037 -0.112 0.000 0.632 235 A CB -0.043 18.813 19.000 -0.241 0.000 0.819 235 A HN 0.316 nan 8.150 nan 0.000 0.445 236 L N -0.983 120.229 121.223 -0.019 0.000 2.640 236 L HA 0.146 4.486 4.340 0.001 0.000 0.230 236 L C -0.214 176.708 176.870 0.088 0.000 1.123 236 L CA -0.224 54.656 54.840 0.067 0.000 0.900 236 L CB -0.198 41.913 42.059 0.086 0.000 1.146 236 L HN 0.314 nan 8.230 nan 0.000 0.484 237 N N 2.210 120.941 118.700 0.052 0.000 2.725 237 N HA -0.182 4.559 4.740 0.001 0.000 0.251 237 N C -0.328 175.225 175.510 0.071 0.000 1.031 237 N CA 0.942 54.023 53.050 0.053 0.000 0.720 237 N CB -0.701 37.817 38.487 0.051 0.000 0.930 237 N HN 0.487 nan 8.380 nan 0.000 0.543 238 R N 0.021 120.568 120.500 0.080 0.000 2.740 238 R HA 0.376 4.716 4.340 0.001 0.000 0.273 238 R C 0.090 176.440 176.300 0.084 0.000 0.998 238 R CA -0.876 55.280 56.100 0.093 0.000 0.900 238 R CB 2.270 32.664 30.300 0.156 0.000 1.223 238 R HN 0.087 nan 8.270 nan 0.000 0.466 239 R N 1.896 122.436 120.500 0.067 0.000 2.370 239 R HA 0.251 4.591 4.340 0.001 0.000 0.309 239 R C -1.117 175.237 176.300 0.090 0.000 1.059 239 R CA 0.089 56.225 56.100 0.060 0.000 0.981 239 R CB 0.512 30.834 30.300 0.038 0.000 0.972 239 R HN 0.294 nan 8.270 nan 0.000 0.437 240 V N 4.208 124.173 119.914 0.086 0.000 2.577 240 V HA 0.342 4.462 4.120 0.001 0.000 0.303 240 V C -0.229 175.917 176.094 0.087 0.000 1.042 240 V CA -0.710 61.647 62.300 0.095 0.000 0.872 240 V CB 1.970 33.818 31.823 0.042 0.000 0.998 240 V HN 0.981 nan 8.190 nan 0.000 0.423 241 T N 1.638 116.259 114.554 0.112 0.000 2.906 241 T HA 0.675 5.025 4.350 0.001 0.000 0.295 241 T C -1.173 173.640 174.700 0.188 0.000 1.061 241 T CA -0.657 61.519 62.100 0.127 0.000 1.000 241 T CB 1.864 70.783 68.868 0.085 0.000 1.103 241 T HN 0.498 nan 8.240 nan 0.000 0.486 242 Y N 2.048 122.377 120.300 0.049 0.000 2.334 242 Y HA 0.628 5.178 4.550 0.001 0.000 0.328 242 Y C -1.044 174.820 175.900 -0.060 0.000 1.130 242 Y CA -0.599 57.505 58.100 0.008 0.000 1.163 242 Y CB 1.254 39.691 38.460 -0.038 0.000 1.207 242 Y HN 0.638 nan 8.280 nan 0.000 0.471 243 V N 6.565 125.977 119.914 -0.837 0.000 2.409 243 V HA 0.170 4.291 4.120 0.001 0.000 0.290 243 V C -0.546 174.952 176.094 -0.994 0.000 1.017 243 V CA -1.037 60.816 62.300 -0.746 0.000 0.841 243 V CB 1.291 32.635 31.823 -0.799 0.000 1.003 243 V HN 0.695 nan 8.190 nan 0.000 0.426 244 Q N 3.430 122.852 119.800 -0.630 0.000 2.286 244 Q HA 0.361 4.701 4.340 0.001 0.000 0.267 244 Q C -1.047 174.766 176.000 -0.313 0.000 1.028 244 Q CA 0.295 55.873 55.803 -0.374 0.000 0.901 244 Q CB 1.448 30.147 28.738 -0.065 0.000 1.183 244 Q HN 0.606 nan 8.270 nan 0.000 0.392 245 V N 7.317 127.061 119.914 -0.283 0.000 2.656 245 V HA 0.205 4.325 4.120 0.001 0.000 0.307 245 V C -1.843 174.157 176.094 -0.157 0.000 1.051 245 V CA -1.468 60.705 62.300 -0.211 0.000 0.893 245 V CB 1.820 33.521 31.823 -0.202 0.000 0.999 245 V HN 0.628 nan 8.190 nan 0.000 0.426 246 P HA -0.064 nan 4.420 nan 0.000 0.215 246 P C 0.052 177.284 177.300 -0.114 0.000 1.157 246 P CA 1.306 64.342 63.100 -0.107 0.000 0.868 246 P CB 0.262 31.910 31.700 -0.087 0.000 0.788 247 K N -0.390 119.948 120.400 -0.104 0.000 2.164 247 K HA 0.358 4.678 4.320 0.001 0.000 0.258 247 K C -0.690 175.847 176.600 -0.105 0.000 0.951 247 K CA -0.989 55.237 56.287 -0.102 0.000 0.844 247 K CB 2.152 34.605 32.500 -0.077 0.000 1.099 247 K HN -0.274 nan 8.250 nan 0.000 0.435 248 V N 2.996 122.837 119.914 -0.121 0.000 2.599 248 V HA -0.056 4.064 4.120 0.001 0.000 0.300 248 V C 0.380 176.440 176.094 -0.057 0.000 1.034 248 V CA 0.161 62.395 62.300 -0.110 0.000 1.115 248 V CB 0.076 31.811 31.823 -0.147 0.000 0.934 248 V HN 0.672 nan 8.190 nan 0.000 0.485 249 E N 5.472 125.663 120.200 -0.014 0.000 2.166 249 E HA 0.290 4.640 4.350 0.001 0.000 0.279 249 E C -0.619 175.999 176.600 0.029 0.000 1.095 249 E CA 0.011 56.422 56.400 0.017 0.000 0.888 249 E CB 0.637 30.368 29.700 0.052 0.000 1.041 249 E HN 0.536 nan 8.360 nan 0.000 0.414 250 I N 4.179 124.760 120.570 0.017 0.000 2.347 250 I HA 0.088 4.258 4.170 0.001 0.000 0.283 250 I C 0.783 176.934 176.117 0.055 0.000 1.058 250 I CA -0.280 61.040 61.300 0.033 0.000 1.202 250 I CB 0.635 38.630 38.000 -0.008 0.000 1.386 250 I HN 0.374 nan 8.210 nan 0.000 0.475 251 K N 4.489 124.944 120.400 0.091 0.000 2.374 251 K HA 0.185 4.506 4.320 0.001 0.000 0.196 251 K C 0.171 176.836 176.600 0.108 0.000 1.023 251 K CA 0.221 56.563 56.287 0.091 0.000 1.103 251 K CB 0.480 33.036 32.500 0.095 0.000 0.848 251 K HN 0.545 nan 8.250 nan 0.000 0.528 252 V N -2.339 117.651 119.914 0.126 0.000 3.160 252 V HA 0.430 4.551 4.120 0.001 0.000 0.310 252 V C -0.969 175.181 176.094 0.093 0.000 1.181 252 V CA -1.530 60.846 62.300 0.128 0.000 1.047 252 V CB 1.611 33.551 31.823 0.195 0.000 1.068 252 V HN -0.111 nan 8.190 nan 0.000 0.441 253 N N 1.986 120.731 118.700 0.076 0.000 2.518 253 N HA 0.636 5.376 4.740 0.001 0.000 0.266 253 N C -0.360 175.189 175.510 0.065 0.000 1.196 253 N CA 0.038 53.123 53.050 0.058 0.000 0.947 253 N CB 0.799 39.313 38.487 0.046 0.000 1.098 253 N HN 0.934 nan 8.380 nan 0.000 0.450 254 I N -1.782 118.833 120.570 0.074 0.000 3.074 254 I HA 0.669 4.839 4.170 0.001 0.000 0.310 254 I C -2.521 173.655 176.117 0.099 0.000 1.153 254 I CA -2.401 58.970 61.300 0.119 0.000 0.993 254 I CB 1.659 39.796 38.000 0.227 0.000 1.237 254 I HN 0.174 nan 8.210 nan 0.000 0.443 255 P HA 0.192 nan 4.420 nan 0.000 0.272 255 P C 0.954 178.307 177.300 0.089 0.000 1.223 255 P CA -0.537 62.614 63.100 0.084 0.000 0.784 255 P CB 1.078 32.822 31.700 0.074 0.000 0.923 256 V N 2.063 122.009 119.914 0.053 0.000 2.282 256 V HA -0.244 3.876 4.120 0.001 0.000 0.249 256 V C 2.448 178.567 176.094 0.042 0.000 1.057 256 V CA 2.632 64.953 62.300 0.035 0.000 1.032 256 V CB -1.676 30.161 31.823 0.023 0.000 0.645 256 V HN 0.904 nan 8.190 nan 0.000 0.447 257 G N -2.040 106.796 108.800 0.061 0.000 2.422 257 G HA2 -0.316 3.645 3.960 0.001 0.000 0.218 257 G HA3 -0.316 3.645 3.960 0.001 0.000 0.218 257 G C 1.589 176.558 174.900 0.116 0.000 1.146 257 G CA 1.040 46.181 45.100 0.069 0.000 0.769 257 G HN 0.605 nan 8.290 nan 0.000 0.547 258 Y N 0.932 121.224 120.300 -0.012 0.000 2.263 258 Y HA -0.064 4.486 4.550 0.001 0.000 0.292 258 Y C 3.018 178.903 175.900 -0.025 0.000 1.130 258 Y CA 1.390 59.482 58.100 -0.014 0.000 1.179 258 Y CB 0.029 38.488 38.460 -0.002 0.000 0.998 258 Y HN 0.185 nan 8.280 nan 0.000 0.532 259 R N 0.799 121.245 120.500 -0.091 0.000 2.083 259 R HA -0.212 4.128 4.340 0.001 0.000 0.237 259 R C 1.889 178.094 176.300 -0.157 0.000 1.137 259 R CA 2.267 58.262 56.100 -0.175 0.000 0.951 259 R CB -0.314 29.938 30.300 -0.079 0.000 0.851 259 R HN 0.421 nan 8.270 nan 0.000 0.434 260 E N -0.104 120.045 120.200 -0.086 0.000 2.110 260 E HA -0.279 4.071 4.350 0.001 0.000 0.193 260 E C 2.026 178.557 176.600 -0.115 0.000 0.988 260 E CA 1.459 57.812 56.400 -0.078 0.000 0.804 260 E CB -0.039 29.639 29.700 -0.038 0.000 0.745 260 E HN 0.359 nan 8.360 nan 0.000 0.458 261 Q N 1.079 120.807 119.800 -0.120 0.000 2.050 261 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 261 Q C 2.015 177.872 176.000 -0.239 0.000 0.980 261 Q CA 1.437 57.138 55.803 -0.169 0.000 0.840 261 Q CB -0.224 28.483 28.738 -0.051 0.000 0.898 261 Q HN 0.287 nan 8.270 nan 0.000 0.424 262 L N 0.245 121.284 121.223 -0.307 0.000 2.083 262 L HA -0.180 4.160 4.340 0.001 0.000 0.209 262 L C 2.307 179.047 176.870 -0.216 0.000 1.083 262 L CA 1.669 56.325 54.840 -0.306 0.000 0.752 262 L CB -0.512 41.299 42.059 -0.414 0.000 0.899 262 L HN 0.329 nan 8.230 nan 0.000 0.433 263 E N 0.226 120.318 120.200 -0.179 0.000 2.150 263 E HA -0.163 4.187 4.350 0.001 0.000 0.193 263 E C 2.312 178.841 176.600 -0.117 0.000 0.985 263 E CA 0.975 57.297 56.400 -0.131 0.000 0.814 263 E CB -0.146 29.493 29.700 -0.102 0.000 0.752 263 E HN 0.514 nan 8.360 nan 0.000 0.466 264 A N 1.239 123.977 122.820 -0.138 0.000 1.930 264 A HA -0.112 4.209 4.320 0.001 0.000 0.217 264 A C 2.149 179.644 177.584 -0.149 0.000 1.175 264 A CA 0.782 52.736 52.037 -0.140 0.000 0.627 264 A CB -0.402 18.491 19.000 -0.179 0.000 0.815 264 A HN 0.117 nan 8.150 nan 0.000 0.443 265 I N -0.331 120.151 120.570 -0.147 0.000 2.252 265 I HA -0.242 3.929 4.170 0.001 0.000 0.245 265 I C 2.436 178.535 176.117 -0.030 0.000 1.102 265 I CA 1.404 62.690 61.300 -0.023 0.000 1.385 265 I CB -0.462 37.476 38.000 -0.104 0.000 1.064 265 I HN 0.449 nan 8.210 nan 0.000 0.414 266 E N 0.405 120.535 120.200 -0.117 0.000 2.058 266 E HA -0.207 4.144 4.350 0.001 0.000 0.194 266 E C 2.289 178.842 176.600 -0.078 0.000 0.997 266 E CA 1.563 57.891 56.400 -0.120 0.000 0.801 266 E CB -0.156 29.473 29.700 -0.120 0.000 0.746 266 E HN 0.307 nan 8.360 nan 0.000 0.450 267 V N 0.939 120.818 119.914 -0.058 0.000 2.270 267 V HA -0.214 3.907 4.120 0.001 0.000 0.245 267 V C 2.365 178.480 176.094 0.036 0.000 1.043 267 V CA 1.348 63.650 62.300 0.004 0.000 1.014 267 V CB -0.382 31.465 31.823 0.041 0.000 0.645 267 V HN 0.119 nan 8.190 nan 0.000 0.447 268 V N -0.684 119.134 119.914 -0.160 0.000 2.307 268 V HA -0.193 3.927 4.120 0.001 0.000 0.245 268 V C 2.055 177.761 176.094 -0.646 0.000 1.045 268 V CA 2.269 64.252 62.300 -0.529 0.000 1.024 268 V CB -0.619 30.655 31.823 -0.915 0.000 0.651 268 V HN 0.503 nan 8.190 nan 0.000 0.449 269 F N 0.015 119.871 119.950 -0.157 0.000 2.559 269 F HA 0.340 4.867 4.527 0.000 0.000 0.286 269 F C 2.237 177.989 175.800 -0.081 0.000 1.108 269 F CA 0.737 58.696 58.000 -0.069 0.000 1.436 269 F CB -0.895 38.135 39.000 0.049 0.000 1.130 269 F HN 0.121 nan 8.300 nan 0.000 0.584 270 G N -0.168 108.648 108.800 0.026 0.000 2.456 270 G HA2 -0.173 3.787 3.960 0.001 0.000 0.213 270 G HA3 -0.173 3.787 3.960 0.001 0.000 0.213 270 G C 1.481 176.352 174.900 -0.049 0.000 1.215 270 G CA 0.679 45.755 45.100 -0.041 0.000 0.805 270 G HN 0.340 nan 8.290 nan 0.000 0.537 271 E N -0.416 119.733 120.200 -0.084 0.000 2.072 271 E HA -0.087 4.264 4.350 0.001 0.000 0.190 271 E C 2.077 178.540 176.600 -0.228 0.000 0.982 271 E CA 0.771 57.069 56.400 -0.169 0.000 0.803 271 E CB 0.042 29.608 29.700 -0.223 0.000 0.755 271 E HN 0.647 nan 8.360 nan 0.000 0.453 272 H N -0.569 118.456 119.070 -0.076 0.000 2.654 272 H HA 0.273 4.829 4.556 0.001 0.000 0.264 272 H C -0.049 175.224 175.328 -0.092 0.000 0.954 272 H CA 0.257 56.269 56.048 -0.060 0.000 1.199 272 H CB 0.597 30.281 29.762 -0.130 0.000 1.446 272 H HN -0.022 nan 8.280 nan 0.000 0.516 273 K N -0.002 120.395 120.400 -0.005 0.000 3.071 273 K HA -0.174 4.147 4.320 0.001 0.000 0.265 273 K C -0.213 176.344 176.600 -0.072 0.000 1.060 273 K CA 0.130 56.432 56.287 0.024 0.000 0.767 273 K CB -1.397 31.148 32.500 0.075 0.000 1.241 273 K HN 0.382 nan 8.250 nan 0.000 0.486 274 A N 0.929 123.512 122.820 -0.394 0.000 2.351 274 A HA 0.446 4.766 4.320 0.001 0.000 0.257 274 A C -1.986 175.407 177.584 -0.319 0.000 1.087 274 A CA -1.069 50.558 52.037 -0.683 0.000 0.798 274 A CB 0.160 18.069 19.000 -1.819 0.000 1.033 274 A HN -0.017 nan 8.150 nan 0.000 0.488 275 P HA 0.045 nan 4.420 nan 0.000 0.269 275 P C 0.139 177.583 177.300 0.239 0.000 1.215 275 P CA 0.163 63.314 63.100 0.085 0.000 0.780 275 P CB 0.260 32.011 31.700 0.084 0.000 0.898 276 Y N 1.643 122.049 120.300 0.177 0.000 2.163 276 Y HA 0.011 4.562 4.550 0.000 0.000 0.288 276 Y C 0.520 176.406 175.900 -0.024 0.000 1.136 276 Y CA 1.400 59.607 58.100 0.179 0.000 1.147 276 Y CB 0.066 38.286 38.460 -0.399 0.000 0.987 276 Y HN 0.143 nan 8.280 nan 0.000 0.509 277 F N 2.561 122.585 119.950 0.123 0.000 2.291 277 F HA 0.343 4.870 4.527 0.001 0.000 0.368 277 F C -1.829 173.912 175.800 -0.098 0.000 1.085 277 F CA -3.779 54.189 58.000 -0.054 0.000 1.165 277 F CB 0.661 39.596 39.000 -0.109 0.000 1.429 277 F HN 0.008 nan 8.300 nan 0.000 0.503 278 P HA -0.008 nan 4.420 nan 0.000 0.255 278 P C 0.072 176.991 177.300 -0.634 0.000 1.301 278 P CA 0.427 63.333 63.100 -0.323 0.000 0.817 278 P CB 0.451 31.895 31.700 -0.427 0.000 1.259 279 L N 1.211 122.126 121.223 -0.513 0.000 2.380 279 L HA 0.152 4.492 4.340 0.001 0.000 0.273 279 L C -0.998 175.701 176.870 -0.285 0.000 1.138 279 L CA -1.495 53.022 54.840 -0.538 0.000 0.832 279 L CB 0.395 42.143 42.059 -0.518 0.000 1.124 279 L HN -0.168 nan 8.230 nan 0.000 0.454 280 P HA -0.159 nan 4.420 nan 0.000 0.217 280 P C 1.079 178.281 177.300 -0.164 0.000 1.148 280 P CA 1.219 64.260 63.100 -0.098 0.000 0.828 280 P CB 0.384 32.060 31.700 -0.040 0.000 0.783 281 E N -1.108 118.884 120.200 -0.348 0.000 2.110 281 E HA -0.139 4.211 4.350 0.001 0.000 0.193 281 E C 0.823 177.211 176.600 -0.352 0.000 0.988 281 E CA 0.924 57.051 56.400 -0.455 0.000 0.804 281 E CB -0.544 28.646 29.700 -0.849 0.000 0.745 281 E HN 0.390 nan 8.360 nan 0.000 0.458 282 F N 1.631 121.515 119.950 -0.110 0.000 2.777 282 F HA 0.110 4.638 4.527 0.000 0.000 0.291 282 F C 0.660 176.451 175.800 -0.015 0.000 1.187 282 F CA -0.418 57.538 58.000 -0.073 0.000 1.406 282 F CB -0.385 38.554 39.000 -0.102 0.000 0.982 282 F HN -0.110 nan 8.300 nan 0.000 0.509 317 V N 1.446 121.383 119.914 0.039 0.000 2.660 317 V HA -0.220 3.900 4.120 0.001 0.000 0.257 317 V C 1.868 177.916 176.094 -0.076 0.000 1.088 317 V CA 3.061 65.378 62.300 0.029 0.000 1.106 317 V CB -0.288 31.562 31.823 0.045 0.000 0.686 317 V HN 0.925 nan 8.190 nan 0.000 0.481 318 T N -4.606 109.886 114.554 -0.103 0.000 3.081 318 T HA -0.026 4.324 4.350 0.001 0.000 0.250 318 T C 1.406 175.995 174.700 -0.184 0.000 1.100 318 T CA 0.607 62.581 62.100 -0.211 0.000 1.038 318 T CB -0.239 68.488 68.868 -0.234 0.000 0.962 318 T HN 0.435 nan 8.240 nan 0.000 0.516 319 D N 2.319 122.674 120.400 -0.075 0.000 2.108 319 D HA -0.140 4.500 4.640 0.001 0.000 0.190 319 D C 2.255 178.552 176.300 -0.004 0.000 0.995 319 D CA 1.486 55.475 54.000 -0.018 0.000 0.834 319 D CB -0.149 40.669 40.800 0.031 0.000 0.967 319 D HN 0.514 nan 8.370 nan 0.000 0.446 320 E N 0.706 120.914 120.200 0.012 0.000 2.058 320 E HA -0.162 4.188 4.350 0.001 0.000 0.194 320 E C 2.167 178.750 176.600 -0.029 0.000 0.997 320 E CA 1.053 57.492 56.400 0.065 0.000 0.801 320 E CB -0.296 29.476 29.700 0.120 0.000 0.746 320 E HN 0.237 nan 8.360 nan 0.000 0.450 321 A N 1.927 124.615 122.820 -0.220 0.000 1.883 321 A HA -0.214 4.107 4.320 0.001 0.000 0.217 321 A C 2.190 179.699 177.584 -0.125 0.000 1.186 321 A CA 1.596 53.372 52.037 -0.435 0.000 0.624 321 A CB -0.539 17.819 19.000 -1.070 0.000 0.822 321 A HN 0.118 nan 8.150 nan 0.000 0.444 322 R N -0.388 120.060 120.500 -0.086 0.000 2.189 322 R HA -0.059 4.281 4.340 0.001 0.000 0.223 322 R C 1.986 178.422 176.300 0.228 0.000 1.092 322 R CA 1.368 57.565 56.100 0.161 0.000 0.989 322 R CB -0.177 30.164 30.300 0.068 0.000 0.876 322 R HN 0.557 nan 8.270 nan 0.000 0.457 323 K N 0.445 120.945 120.400 0.166 0.000 2.116 323 K HA -0.024 4.296 4.320 0.001 0.000 0.203 323 K C 2.002 178.744 176.600 0.237 0.000 1.052 323 K CA 0.846 57.244 56.287 0.184 0.000 0.952 323 K CB 0.003 32.604 32.500 0.167 0.000 0.729 323 K HN 0.106 nan 8.250 nan 0.000 0.446 324 L N -0.631 120.741 121.223 0.248 0.000 2.056 324 L HA -0.069 4.271 4.340 0.001 0.000 0.207 324 L C 1.054 178.185 176.870 0.436 0.000 1.078 324 L CA 0.721 55.726 54.840 0.275 0.000 0.749 324 L CB 0.011 42.166 42.059 0.160 0.000 0.901 324 L HN 0.353 nan 8.230 nan 0.000 0.433 325 W N -0.595 120.877 121.300 0.286 0.000 2.631 325 W HA 0.203 4.863 4.660 0.000 0.000 0.321 325 W C 0.269 177.006 176.519 0.363 0.000 1.004 325 W CA -0.690 56.820 57.345 0.276 0.000 1.291 325 W CB 1.584 31.199 29.460 0.259 0.000 1.300 325 W HN -0.187 nan 8.180 nan 0.000 0.422 326 S N 2.705 118.410 115.700 0.008 0.000 2.453 326 S HA -0.050 4.420 4.470 0.001 0.000 0.231 326 S C 1.568 175.747 174.600 -0.701 0.000 1.005 326 S CA 1.148 59.248 58.200 -0.166 0.000 0.949 326 S CB 0.260 63.414 63.200 -0.078 0.000 0.774 326 S HN 0.657 nan 8.310 nan 0.000 0.510 327 G N 2.478 110.236 108.800 -1.735 0.000 3.440 327 G HA2 0.141 4.101 3.960 0.001 0.000 0.263 327 G HA3 0.141 4.101 3.960 0.001 0.000 0.263 327 G C 0.278 174.345 174.900 -1.389 0.000 1.236 327 G CA -0.830 43.284 45.100 -1.644 0.000 0.927 327 G HN 0.501 nan 8.290 nan 0.000 0.530 328 W N 0.591 121.142 121.300 -1.247 0.000 2.137 328 W HA 0.495 5.155 4.660 0.000 0.000 0.344 328 W C -0.404 175.881 176.519 -0.390 0.000 1.286 328 W CA -1.015 55.847 57.345 -0.805 0.000 1.240 328 W CB 0.426 29.253 29.460 -1.056 0.000 1.141 328 W HN -0.083 nan 8.180 nan 0.000 0.579 329 R N 2.114 122.573 120.500 -0.068 0.000 2.540 329 R HA 0.212 4.552 4.340 0.001 0.000 0.287 329 R C -0.076 176.324 176.300 0.166 0.000 0.980 329 R CA -0.719 55.326 56.100 -0.092 0.000 0.966 329 R CB 1.282 31.555 30.300 -0.046 0.000 1.106 329 R HN 0.464 nan 8.270 nan 0.000 0.480 330 D N 1.281 121.720 120.400 0.065 0.000 2.478 330 D HA 0.051 4.692 4.640 0.001 0.000 0.263 330 D C 0.819 177.182 176.300 0.104 0.000 1.153 330 D CA -0.748 53.379 54.000 0.212 0.000 1.038 330 D CB 0.484 41.399 40.800 0.193 0.000 1.120 330 D HN 0.284 nan 8.370 nan 0.000 0.564 331 M N -0.447 119.188 119.600 0.058 0.000 2.213 331 M HA -0.101 4.379 4.480 0.001 0.000 0.263 331 M C 1.604 177.812 176.300 -0.153 0.000 1.062 331 M CA 1.519 56.790 55.300 -0.048 0.000 1.105 331 M CB -0.616 31.884 32.600 -0.166 0.000 1.385 331 M HN 0.561 nan 8.290 nan 0.000 0.417 332 E N 0.156 120.275 120.200 -0.136 0.000 2.072 332 E HA -0.194 4.157 4.350 0.001 0.000 0.191 332 E C 1.787 178.275 176.600 -0.186 0.000 0.985 332 E CA 1.392 57.677 56.400 -0.193 0.000 0.801 332 E CB -0.123 29.502 29.700 -0.125 0.000 0.750 332 E HN 0.676 nan 8.360 nan 0.000 0.452 333 E N -0.648 119.484 120.200 -0.114 0.000 2.106 333 E HA -0.187 4.163 4.350 0.001 0.000 0.192 333 E C 1.985 178.537 176.600 -0.079 0.000 0.984 333 E CA 1.025 57.364 56.400 -0.100 0.000 0.806 333 E CB -0.286 29.360 29.700 -0.091 0.000 0.750 333 E HN 0.335 nan 8.360 nan 0.000 0.458 334 Y N 1.214 121.432 120.300 -0.137 0.000 2.089 334 Y HA -0.264 4.286 4.550 0.000 0.000 0.282 334 Y C 2.302 178.096 175.900 -0.177 0.000 1.139 334 Y CA 1.695 59.738 58.100 -0.096 0.000 1.123 334 Y CB -0.351 38.071 38.460 -0.064 0.000 0.980 334 Y HN -0.002 nan 8.280 nan 0.000 0.493 335 A N 0.693 123.078 122.820 -0.726 0.000 1.917 335 A HA -0.265 4.055 4.320 0.001 0.000 0.219 335 A C 2.356 179.666 177.584 -0.456 0.000 1.182 335 A CA 2.160 53.575 52.037 -1.036 0.000 0.633 335 A CB -0.857 17.157 19.000 -1.643 0.000 0.819 335 A HN 0.619 nan 8.150 nan 0.000 0.448 336 R N -0.593 119.718 120.500 -0.316 0.000 2.100 336 R HA -0.030 4.310 4.340 0.001 0.000 0.220 336 R C 1.647 177.884 176.300 -0.104 0.000 1.091 336 R CA 1.470 57.480 56.100 -0.150 0.000 0.986 336 R CB -0.051 30.170 30.300 -0.131 0.000 0.888 336 R HN 0.662 nan 8.270 nan 0.000 0.444 337 E N -1.140 118.982 120.200 -0.130 0.000 2.413 337 E HA 0.034 4.384 4.350 0.001 0.000 0.203 337 E C 1.337 177.894 176.600 -0.071 0.000 0.957 337 E CA 0.257 56.606 56.400 -0.085 0.000 0.950 337 E CB 1.054 30.711 29.700 -0.071 0.000 0.957 337 E HN 0.096 nan 8.360 nan 0.000 0.497 338 V N 0.123 119.962 119.914 -0.125 0.000 3.090 338 V HA -0.032 4.088 4.120 0.001 0.000 0.237 338 V C 1.596 177.602 176.094 -0.145 0.000 1.209 338 V CA 0.192 62.452 62.300 -0.067 0.000 1.209 338 V CB -0.191 31.708 31.823 0.126 0.000 0.971 338 V HN 0.144 nan 8.190 nan 0.000 0.477 339 F N 3.004 122.583 119.950 -0.619 0.000 2.087 339 F HA -0.143 4.384 4.527 0.000 0.000 0.299 339 F C -0.346 175.415 175.800 -0.065 0.000 1.100 339 F CA 2.390 60.134 58.000 -0.426 0.000 1.226 339 F CB -1.475 37.168 39.000 -0.596 0.000 0.983 339 F HN 0.233 nan 8.300 nan 0.000 0.479 340 P HA -0.173 nan 4.420 nan 0.000 0.217 340 P C 2.018 179.135 177.300 -0.305 0.000 1.150 340 P CA 1.500 64.455 63.100 -0.241 0.000 0.832 340 P CB -0.066 31.564 31.700 -0.115 0.000 0.787 341 I N -0.257 120.201 120.570 -0.188 0.000 2.286 341 I HA -0.130 4.040 4.170 0.001 0.000 0.245 341 I C 2.068 178.108 176.117 -0.130 0.000 1.104 341 I CA 1.462 62.675 61.300 -0.144 0.000 1.397 341 I CB -1.527 36.426 38.000 -0.078 0.000 1.072 341 I HN 0.095 nan 8.210 nan 0.000 0.417 342 E N 0.546 120.685 120.200 -0.102 0.000 2.110 342 E HA -0.199 4.151 4.350 0.001 0.000 0.193 342 E C 2.042 178.578 176.600 -0.106 0.000 0.988 342 E CA 0.842 57.213 56.400 -0.048 0.000 0.804 342 E CB 0.066 29.805 29.700 0.065 0.000 0.745 342 E HN 0.430 nan 8.360 nan 0.000 0.458 343 E N 0.727 120.781 120.200 -0.243 0.000 2.072 343 E HA -0.195 4.155 4.350 0.001 0.000 0.191 343 E C 1.983 178.450 176.600 -0.221 0.000 0.985 343 E CA 0.742 56.996 56.400 -0.243 0.000 0.801 343 E CB -0.072 29.413 29.700 -0.357 0.000 0.750 343 E HN 0.328 nan 8.360 nan 0.000 0.452 344 E N 0.481 120.513 120.200 -0.280 0.000 2.110 344 E HA -0.141 4.209 4.350 0.001 0.000 0.193 344 E C 1.953 178.473 176.600 -0.134 0.000 0.988 344 E CA 0.835 57.095 56.400 -0.233 0.000 0.804 344 E CB 0.025 29.581 29.700 -0.241 0.000 0.745 344 E HN 0.156 nan 8.360 nan 0.000 0.458 345 A N 1.139 123.897 122.820 -0.104 0.000 1.972 345 A HA -0.149 4.171 4.320 0.001 0.000 0.219 345 A C 1.807 179.370 177.584 -0.035 0.000 1.169 345 A CA 1.242 53.245 52.037 -0.057 0.000 0.635 345 A CB -0.321 18.657 19.000 -0.037 0.000 0.810 345 A HN 0.204 nan 8.150 nan 0.000 0.446 346 N N -0.984 117.695 118.700 -0.035 0.000 2.461 346 N HA 0.120 4.860 4.740 0.001 0.000 0.188 346 N C 1.105 176.605 175.510 -0.015 0.000 1.134 346 N CA 1.076 54.122 53.050 -0.007 0.000 0.878 346 N CB 0.429 38.921 38.487 0.008 0.000 0.972 346 N HN 0.652 nan 8.380 nan 0.000 0.456 347 G N 0.196 108.971 108.800 -0.042 0.000 2.176 347 G HA2 -0.238 3.722 3.960 0.001 0.000 0.232 347 G HA3 -0.238 3.722 3.960 0.001 0.000 0.232 347 G C -0.026 174.845 174.900 -0.049 0.000 0.986 347 G CA -0.231 44.844 45.100 -0.041 0.000 0.643 347 G HN 0.232 nan 8.290 nan 0.000 0.522 348 L N 0.737 121.920 121.223 -0.067 0.000 2.436 348 L HA 0.424 4.765 4.340 0.001 0.000 0.265 348 L C 0.954 177.724 176.870 -0.167 0.000 1.168 348 L CA -0.124 54.684 54.840 -0.052 0.000 0.815 348 L CB 0.545 42.622 42.059 0.031 0.000 1.109 348 L HN 0.074 nan 8.230 nan 0.000 0.462 349 D N 0.520 120.856 120.400 -0.107 0.000 2.479 349 D HA -0.065 4.575 4.640 0.001 0.000 0.216 349 D C 1.682 177.903 176.300 -0.131 0.000 1.110 349 D CA 0.237 54.153 54.000 -0.139 0.000 0.841 349 D CB 0.180 40.954 40.800 -0.044 0.000 1.040 349 D HN 0.764 nan 8.370 nan 0.000 0.505 350 W N 2.472 123.781 121.300 0.016 0.000 2.321 350 W HA -0.186 4.474 4.660 0.000 0.000 0.285 350 W C 1.350 177.898 176.519 0.047 0.000 1.213 350 W CA 0.649 58.014 57.345 0.033 0.000 1.205 350 W CB -0.739 28.766 29.460 0.075 0.000 1.134 350 W HN -0.062 nan 8.180 nan 0.000 0.549 351 M N 0.962 120.142 119.600 -0.701 0.000 2.561 351 M HA 0.212 4.692 4.480 0.001 0.000 0.238 351 M C 0.770 176.915 176.300 -0.259 0.000 1.131 351 M CA -0.090 54.850 55.300 -0.599 0.000 1.046 351 M CB -1.961 29.952 32.600 -1.145 0.000 1.532 351 M HN 0.087 nan 8.290 nan 0.000 0.497 352 L N 0.000 121.111 121.223 -0.187 0.000 2.949 352 L HA 0.000 4.340 4.340 0.001 0.000 0.249 352 L CA 0.000 54.774 54.840 -0.110 0.000 0.813 352 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502