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 1zmg_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWHHDHFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV MALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPEFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFE YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LKDAQTRITK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.564 176.600 -0.061 0.000 0.988 1 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 1 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 2 I N 1.199 121.730 120.570 -0.065 0.000 2.607 2 I HA 0.197 4.375 4.170 0.014 0.000 0.305 2 I C 1.507 177.593 176.117 -0.052 0.000 0.995 2 I CA -0.739 60.519 61.300 -0.070 0.000 1.148 2 I CB 1.599 39.546 38.000 -0.089 0.000 1.323 2 I HN 0.234 nan 8.210 nan 0.000 0.461 3 E N 2.531 122.701 120.200 -0.050 0.000 2.039 3 E HA -0.304 4.054 4.350 0.014 0.000 0.238 3 E C -0.080 176.502 176.600 -0.029 0.000 0.952 3 E CA 1.934 58.312 56.400 -0.036 0.000 0.894 3 E CB -0.122 29.555 29.700 -0.039 0.000 0.839 3 E HN 0.611 nan 8.360 nan 0.000 0.567 4 E N -1.385 118.798 120.200 -0.027 0.000 7.104 4 E HA -0.121 4.237 4.350 0.014 0.000 0.195 4 E C -0.109 176.483 176.600 -0.012 0.000 1.022 4 E CA 1.262 57.651 56.400 -0.018 0.000 1.596 4 E CB -1.316 28.373 29.700 -0.019 0.000 0.920 4 E HN 0.702 nan 8.360 nan 0.000 0.283 5 G N 3.351 112.147 108.800 -0.006 0.000 2.367 5 G HA2 -0.167 3.801 3.960 0.014 0.000 0.181 5 G HA3 -0.167 3.801 3.960 0.014 0.000 0.181 5 G C 0.288 175.189 174.900 0.003 0.000 1.000 5 G CA 0.643 45.742 45.100 -0.002 0.000 0.693 5 G HN 0.968 nan 8.290 nan 0.000 0.480 6 K N -1.078 119.321 120.400 -0.002 0.000 1.829 6 K HA 0.904 5.233 4.320 0.014 0.000 0.259 6 K C -1.227 175.355 176.600 -0.030 0.000 0.791 6 K CA -1.078 55.208 56.287 -0.003 0.000 0.608 6 K CB 1.006 33.500 32.500 -0.009 0.000 2.080 6 K HN 0.362 nan 8.250 nan 0.000 0.695 7 L N 1.522 122.707 121.223 -0.064 0.000 2.614 7 L HA 0.376 4.725 4.340 0.014 0.000 0.264 7 L C -1.643 175.162 176.870 -0.109 0.000 0.940 7 L CA -1.018 53.747 54.840 -0.126 0.000 0.903 7 L CB 2.242 44.142 42.059 -0.264 0.000 1.306 7 L HN 0.472 nan 8.230 nan 0.000 0.410 8 V N 5.364 125.227 119.914 -0.084 0.000 2.435 8 V HA 0.636 4.764 4.120 0.014 0.000 0.290 8 V C -0.501 175.581 176.094 -0.021 0.000 1.030 8 V CA -0.240 62.044 62.300 -0.026 0.000 0.881 8 V CB 1.856 33.678 31.823 -0.001 0.000 0.983 8 V HN 0.564 nan 8.190 nan 0.000 0.445 9 I N 6.426 127.052 120.570 0.092 0.000 2.436 9 I HA 0.426 4.604 4.170 0.014 0.000 0.289 9 I C -1.303 175.060 176.117 0.410 0.000 1.010 9 I CA -0.436 60.973 61.300 0.181 0.000 1.098 9 I CB 1.948 40.042 38.000 0.157 0.000 1.266 9 I HN 0.560 nan 8.210 nan 0.000 0.434 10 W N 7.507 128.883 121.300 0.128 0.000 2.376 10 W HA 0.666 5.337 4.660 0.018 0.000 0.312 10 W C -0.379 176.261 176.519 0.202 0.000 1.060 10 W CA -0.967 56.446 57.345 0.113 0.000 1.221 10 W CB 1.202 30.714 29.460 0.087 0.000 1.281 10 W HN 0.222 nan 8.180 nan 0.000 0.456 11 I N 3.248 124.020 120.570 0.337 0.000 2.865 11 I HA 0.338 4.516 4.170 0.014 0.000 0.302 11 I C -0.063 176.200 176.117 0.243 0.000 1.140 11 I CA -0.831 60.637 61.300 0.280 0.000 1.021 11 I CB 1.644 39.676 38.000 0.055 0.000 1.233 11 I HN 0.187 nan 8.210 nan 0.000 0.427 12 N N 3.426 122.296 118.700 0.284 0.000 2.492 12 N HA 0.086 4.834 4.740 0.014 0.000 0.260 12 N C 0.874 176.490 175.510 0.175 0.000 1.215 12 N CA 0.900 54.095 53.050 0.241 0.000 0.923 12 N CB 1.762 40.388 38.487 0.232 0.000 1.092 12 N HN 0.887 nan 8.380 nan 0.000 0.448 13 G N 1.270 110.139 108.800 0.114 0.000 2.625 13 G HA2 -0.210 3.758 3.960 0.014 0.000 0.214 13 G HA3 -0.210 3.758 3.960 0.014 0.000 0.214 13 G C 0.737 175.734 174.900 0.161 0.000 1.132 13 G CA 0.534 45.693 45.100 0.098 0.000 0.782 13 G HN 0.792 nan 8.290 nan 0.000 0.538 14 D N -0.475 119.983 120.400 0.097 0.000 2.342 14 D HA 0.087 4.735 4.640 0.014 0.000 0.221 14 D C 0.543 176.868 176.300 0.041 0.000 1.101 14 D CA 0.046 54.077 54.000 0.053 0.000 0.837 14 D CB 0.322 41.134 40.800 0.019 0.000 0.938 14 D HN 0.006 nan 8.370 nan 0.000 0.508 15 K N -0.039 120.405 120.400 0.074 0.000 2.280 15 K HA 0.521 4.850 4.320 0.014 0.000 0.234 15 K C 0.752 177.346 176.600 -0.010 0.000 1.028 15 K CA -0.935 55.371 56.287 0.031 0.000 0.882 15 K CB 0.844 33.363 32.500 0.032 0.000 1.194 15 K HN -0.026 nan 8.250 nan 0.000 0.458 16 G N 1.837 110.604 108.800 -0.054 0.000 3.102 16 G HA2 0.049 4.017 3.960 0.014 0.000 0.264 16 G HA3 0.049 4.017 3.960 0.014 0.000 0.264 16 G C 0.572 175.409 174.900 -0.105 0.000 0.788 16 G CA -0.120 44.907 45.100 -0.122 0.000 2.029 16 G HN 0.592 nan 8.290 nan 0.000 0.608 17 Y N -1.079 119.200 120.300 -0.034 0.000 2.680 17 Y HA 0.051 4.606 4.550 0.009 0.000 0.303 17 Y C 1.630 177.533 175.900 0.004 0.000 1.166 17 Y CA 0.183 58.267 58.100 -0.026 0.000 1.344 17 Y CB -0.617 37.851 38.460 0.014 0.000 1.002 17 Y HN 0.422 nan 8.280 nan 0.000 0.537 18 N N 0.312 118.899 118.700 -0.187 0.000 2.368 18 N HA 0.043 4.792 4.740 0.014 0.000 0.178 18 N C 2.116 177.622 175.510 -0.008 0.000 1.021 18 N CA 0.551 53.551 53.050 -0.084 0.000 0.875 18 N CB -0.314 38.052 38.487 -0.202 0.000 1.020 18 N HN 0.461 nan 8.380 nan 0.000 0.433 19 G N 1.075 109.855 108.800 -0.033 0.000 2.448 19 G HA2 -0.153 3.815 3.960 0.014 0.000 0.218 19 G HA3 -0.153 3.815 3.960 0.014 0.000 0.218 19 G C 1.431 176.354 174.900 0.038 0.000 1.135 19 G CA 0.237 45.339 45.100 0.003 0.000 0.784 19 G HN 0.085 nan 8.290 nan 0.000 0.543 20 L N 1.061 122.306 121.223 0.035 0.000 2.141 20 L HA 0.210 4.558 4.340 0.014 0.000 0.209 20 L C 3.011 179.965 176.870 0.140 0.000 1.094 20 L CA 1.777 56.661 54.840 0.072 0.000 0.763 20 L CB -0.357 41.701 42.059 -0.002 0.000 0.908 20 L HN 0.222 nan 8.230 nan 0.000 0.437 21 A N -1.167 121.724 122.820 0.119 0.000 1.929 21 A HA -0.176 4.152 4.320 0.014 0.000 0.216 21 A C 2.211 179.869 177.584 0.122 0.000 1.176 21 A CA 1.390 53.502 52.037 0.125 0.000 0.628 21 A CB -0.491 18.589 19.000 0.133 0.000 0.816 21 A HN 0.446 nan 8.150 nan 0.000 0.444 22 E N 0.192 120.453 120.200 0.102 0.000 2.031 22 E HA -0.134 4.224 4.350 0.014 0.000 0.193 22 E C 1.794 178.477 176.600 0.139 0.000 0.994 22 E CA 1.737 58.196 56.400 0.098 0.000 0.800 22 E CB -0.469 29.271 29.700 0.066 0.000 0.752 22 E HN 0.223 nan 8.360 nan 0.000 0.447 23 V N 0.517 120.524 119.914 0.154 0.000 2.453 23 V HA -0.249 3.879 4.120 0.014 0.000 0.252 23 V C 2.264 178.563 176.094 0.342 0.000 1.068 23 V CA 1.874 64.296 62.300 0.204 0.000 1.070 23 V CB -1.219 30.688 31.823 0.139 0.000 0.664 23 V HN 0.489 nan 8.190 nan 0.000 0.461 24 G N -0.118 108.874 108.800 0.320 0.000 2.402 24 G HA2 -0.223 3.745 3.960 0.014 0.000 0.216 24 G HA3 -0.223 3.745 3.960 0.014 0.000 0.216 24 G C 1.621 176.666 174.900 0.243 0.000 1.162 24 G CA 0.698 45.968 45.100 0.284 0.000 0.777 24 G HN 0.489 nan 8.290 nan 0.000 0.539 25 K N 0.305 120.813 120.400 0.179 0.000 2.152 25 K HA -0.117 4.211 4.320 0.014 0.000 0.206 25 K C 2.365 179.059 176.600 0.157 0.000 1.048 25 K CA 1.437 57.808 56.287 0.139 0.000 0.933 25 K CB -0.060 32.504 32.500 0.106 0.000 0.721 25 K HN 0.314 nan 8.250 nan 0.000 0.447 26 K N 0.685 121.212 120.400 0.211 0.000 2.103 26 K HA -0.107 4.221 4.320 0.014 0.000 0.204 26 K C 1.832 178.596 176.600 0.273 0.000 1.052 26 K CA 0.819 57.249 56.287 0.239 0.000 0.945 26 K CB -0.246 32.428 32.500 0.290 0.000 0.722 26 K HN -0.023 nan 8.250 nan 0.000 0.443 27 F N 2.249 122.246 119.950 0.077 0.000 2.069 27 F HA -0.153 4.382 4.527 0.013 0.000 0.298 27 F C 2.206 177.969 175.800 -0.062 0.000 1.113 27 F CA 2.203 60.097 58.000 -0.176 0.000 1.214 27 F CB -0.471 38.444 39.000 -0.141 0.000 0.978 27 F HN 0.291 nan 8.300 nan 0.000 0.474 28 E N 0.255 120.510 120.200 0.092 0.000 2.085 28 E HA -0.272 4.086 4.350 0.014 0.000 0.194 28 E C 2.125 178.701 176.600 -0.041 0.000 0.994 28 E CA 1.768 58.167 56.400 -0.003 0.000 0.801 28 E CB -0.165 29.569 29.700 0.057 0.000 0.743 28 E HN 0.443 nan 8.360 nan 0.000 0.453 29 K N -0.040 120.367 120.400 0.012 0.000 2.147 29 K HA -0.134 4.194 4.320 0.014 0.000 0.205 29 K C 1.593 178.186 176.600 -0.012 0.000 1.049 29 K CA 1.498 57.793 56.287 0.012 0.000 0.936 29 K CB 0.025 32.554 32.500 0.049 0.000 0.722 29 K HN 0.175 nan 8.250 nan 0.000 0.446 30 D N -0.658 119.727 120.400 -0.025 0.000 2.240 30 D HA -0.030 4.618 4.640 0.014 0.000 0.206 30 D C 1.336 177.554 176.300 -0.137 0.000 0.963 30 D CA 1.036 55.019 54.000 -0.029 0.000 0.863 30 D CB 0.278 41.136 40.800 0.098 0.000 0.973 30 D HN 0.052 nan 8.370 nan 0.000 0.501 31 T N -1.858 112.514 114.554 -0.304 0.000 2.969 31 T HA 0.328 4.687 4.350 0.014 0.000 0.250 31 T C 1.496 176.062 174.700 -0.223 0.000 1.021 31 T CA 0.544 62.432 62.100 -0.353 0.000 1.003 31 T CB 1.139 69.557 68.868 -0.750 0.000 1.040 31 T HN 0.208 nan 8.240 nan 0.000 0.492 32 G N 1.697 110.391 108.800 -0.177 0.000 2.176 32 G HA2 -0.198 3.770 3.960 0.014 0.000 0.253 32 G HA3 -0.198 3.770 3.960 0.014 0.000 0.253 32 G C 0.068 174.922 174.900 -0.076 0.000 0.979 32 G CA -0.340 44.704 45.100 -0.094 0.000 0.641 32 G HN 0.464 nan 8.290 nan 0.000 0.530 33 I N 1.976 122.478 120.570 -0.114 0.000 2.371 33 I HA 0.270 4.448 4.170 0.014 0.000 0.290 33 I C 0.971 177.114 176.117 0.043 0.000 1.028 33 I CA -0.742 60.543 61.300 -0.025 0.000 1.345 33 I CB 1.035 39.045 38.000 0.016 0.000 1.407 33 I HN 0.400 nan 8.210 nan 0.000 0.501 34 K N 5.613 126.033 120.400 0.033 0.000 2.249 34 K HA 0.550 4.878 4.320 0.014 0.000 0.280 34 K C -0.885 175.729 176.600 0.023 0.000 1.033 34 K CA -0.622 55.686 56.287 0.035 0.000 0.946 34 K CB 1.120 33.630 32.500 0.018 0.000 1.005 34 K HN 0.262 nan 8.250 nan 0.000 0.469 35 V N 2.858 122.780 119.914 0.012 0.000 2.513 35 V HA 0.292 4.420 4.120 0.014 0.000 0.299 35 V C -0.473 175.606 176.094 -0.026 0.000 1.035 35 V CA -0.699 61.564 62.300 -0.063 0.000 0.889 35 V CB 1.887 33.621 31.823 -0.149 0.000 0.988 35 V HN 0.938 nan 8.190 nan 0.000 0.440 36 T N 3.946 118.483 114.554 -0.029 0.000 2.786 36 T HA 0.524 4.882 4.350 0.014 0.000 0.283 36 T C -0.489 174.233 174.700 0.038 0.000 0.992 36 T CA -0.390 61.718 62.100 0.013 0.000 0.954 36 T CB 1.529 70.410 68.868 0.022 0.000 0.934 36 T HN 0.330 nan 8.240 nan 0.000 0.440 37 V N 4.104 124.051 119.914 0.054 0.000 2.328 37 V HA 0.423 4.551 4.120 0.014 0.000 0.278 37 V C 0.130 176.234 176.094 0.016 0.000 1.021 37 V CA -0.644 61.702 62.300 0.077 0.000 0.838 37 V CB 1.038 32.930 31.823 0.116 0.000 0.999 37 V HN 0.836 nan 8.190 nan 0.000 0.447 38 E N 2.445 122.657 120.200 0.021 0.000 2.263 38 E HA 0.599 4.957 4.350 0.014 0.000 0.264 38 E C -0.925 175.515 176.600 -0.267 0.000 0.923 38 E CA -0.813 55.471 56.400 -0.193 0.000 0.802 38 E CB 1.882 31.474 29.700 -0.180 0.000 1.228 38 E HN 0.964 nan 8.360 nan 0.000 0.417 39 H N -0.972 117.886 119.070 -0.353 0.000 2.439 39 H HA 0.326 4.892 4.556 0.016 0.000 0.230 39 H C -2.608 172.507 175.328 -0.354 0.000 1.420 39 H CA -2.318 53.529 56.048 -0.335 0.000 1.305 39 H CB -0.581 28.950 29.762 -0.384 0.000 1.667 39 H HN 0.171 nan 8.280 nan 0.000 0.515 40 P HA 0.013 nan 4.420 nan 0.000 0.268 40 P C -0.429 176.725 177.300 -0.243 0.000 1.208 40 P CA -0.061 62.735 63.100 -0.508 0.000 0.777 40 P CB 1.230 32.403 31.700 -0.880 0.000 0.875 41 D N 1.940 122.244 120.400 -0.160 0.000 2.424 41 D HA 0.022 4.671 4.640 0.014 0.000 0.244 41 D C 0.208 176.457 176.300 -0.086 0.000 1.134 41 D CA 0.283 54.239 54.000 -0.073 0.000 0.881 41 D CB 0.067 40.835 40.800 -0.054 0.000 1.191 41 D HN 0.171 nan 8.370 nan 0.000 0.445 42 K N 2.078 122.457 120.400 -0.035 0.000 3.451 42 K HA -0.188 4.140 4.320 0.014 0.000 0.273 42 K C 0.676 177.222 176.600 -0.090 0.000 0.944 42 K CA 0.181 56.447 56.287 -0.034 0.000 0.734 42 K CB -1.728 30.755 32.500 -0.029 0.000 1.437 42 K HN 0.524 nan 8.250 nan 0.000 0.454 43 L N -0.454 120.704 121.223 -0.109 0.000 2.275 43 L HA -0.070 4.279 4.340 0.014 0.000 0.215 43 L C 2.141 178.914 176.870 -0.162 0.000 1.119 43 L CA 1.737 56.514 54.840 -0.106 0.000 0.790 43 L CB -0.391 41.645 42.059 -0.038 0.000 0.919 43 L HN 0.341 nan 8.230 nan 0.000 0.443 44 E N 1.230 121.129 120.200 -0.501 0.000 2.265 44 E HA -0.256 4.102 4.350 0.014 0.000 0.196 44 E C 1.364 177.807 176.600 -0.262 0.000 0.996 44 E CA 1.732 57.662 56.400 -0.784 0.000 0.832 44 E CB -0.431 28.472 29.700 -1.329 0.000 0.756 44 E HN 0.834 nan 8.360 nan 0.000 0.491 45 E N 0.409 120.532 120.200 -0.128 0.000 2.415 45 E HA 0.090 4.448 4.350 0.014 0.000 0.197 45 E C 1.779 178.388 176.600 0.015 0.000 1.007 45 E CA 0.054 56.438 56.400 -0.028 0.000 0.890 45 E CB 0.304 29.989 29.700 -0.025 0.000 0.891 45 E HN 0.209 nan 8.360 nan 0.000 0.496 46 K N 0.393 120.825 120.400 0.053 0.000 2.128 46 K HA -0.008 4.320 4.320 0.014 0.000 0.202 46 K C 1.811 178.525 176.600 0.190 0.000 1.050 46 K CA 0.505 56.866 56.287 0.124 0.000 0.966 46 K CB -0.121 32.462 32.500 0.138 0.000 0.759 46 K HN -0.014 nan 8.250 nan 0.000 0.454 47 F N 2.982 123.000 119.950 0.112 0.000 2.063 47 F HA -0.198 4.337 4.527 0.013 0.000 0.298 47 F C -1.205 174.461 175.800 -0.223 0.000 1.109 47 F CA 1.476 59.417 58.000 -0.098 0.000 1.212 47 F CB -1.036 37.823 39.000 -0.235 0.000 0.973 47 F HN -0.032 nan 8.300 nan 0.000 0.480 48 P HA -0.194 nan 4.420 nan 0.000 0.215 48 P C 1.423 178.580 177.300 -0.238 0.000 1.153 48 P CA 2.170 65.121 63.100 -0.248 0.000 0.853 48 P CB -0.150 31.550 31.700 -0.001 0.000 0.788 49 Q N -0.610 119.105 119.800 -0.142 0.000 2.016 49 Q HA -0.106 4.243 4.340 0.014 0.000 0.200 49 Q C 2.176 178.080 176.000 -0.160 0.000 0.978 49 Q CA 1.925 57.660 55.803 -0.113 0.000 0.833 49 Q CB -0.904 27.804 28.738 -0.051 0.000 0.895 49 Q HN 0.215 nan 8.270 nan 0.000 0.427 50 V N -1.816 117.996 119.914 -0.170 0.000 2.453 50 V HA -0.042 4.086 4.120 0.014 0.000 0.247 50 V C 2.103 177.994 176.094 -0.339 0.000 1.048 50 V CA 1.622 63.805 62.300 -0.194 0.000 1.049 50 V CB -1.065 30.697 31.823 -0.101 0.000 0.672 50 V HN 0.266 nan 8.190 nan 0.000 0.457 51 A N 0.523 122.994 122.820 -0.582 0.000 2.066 51 A HA 0.331 4.660 4.320 0.014 0.000 0.218 51 A C 2.362 179.684 177.584 -0.437 0.000 1.157 51 A CA 1.481 53.110 52.037 -0.681 0.000 0.670 51 A CB -0.769 17.432 19.000 -1.330 0.000 0.804 51 A HN 0.930 nan 8.150 nan 0.000 0.453 52 A N -0.163 122.448 122.820 -0.348 0.000 2.121 52 A HA 0.001 4.330 4.320 0.014 0.000 0.218 52 A C 2.040 179.520 177.584 -0.173 0.000 1.154 52 A CA 1.930 53.830 52.037 -0.228 0.000 0.679 52 A CB -0.811 18.084 19.000 -0.175 0.000 0.795 52 A HN 0.724 nan 8.150 nan 0.000 0.458 53 T N -5.293 109.155 114.554 -0.175 0.000 3.092 53 T HA 0.442 4.800 4.350 0.014 0.000 0.258 53 T C 1.148 175.769 174.700 -0.131 0.000 1.031 53 T CA 0.926 62.948 62.100 -0.130 0.000 0.925 53 T CB 0.178 68.982 68.868 -0.107 0.000 1.036 53 T HN 1.596 nan 8.240 nan 0.000 0.544 54 G N 0.852 109.553 108.800 -0.166 0.000 2.132 54 G HA2 -0.167 3.802 3.960 0.014 0.000 0.234 54 G HA3 -0.167 3.802 3.960 0.014 0.000 0.234 54 G C -0.398 174.408 174.900 -0.158 0.000 0.989 54 G CA 0.106 45.115 45.100 -0.151 0.000 0.676 54 G HN 0.585 nan 8.290 nan 0.000 0.522 55 D N -0.611 119.674 120.400 -0.192 0.000 2.689 55 D HA 0.710 5.358 4.640 0.014 0.000 0.255 55 D C 0.858 176.993 176.300 -0.275 0.000 1.113 55 D CA 0.825 54.715 54.000 -0.183 0.000 1.115 55 D CB 1.534 42.257 40.800 -0.128 0.000 1.334 55 D HN 1.325 nan 8.370 nan 0.000 0.621 56 G N 0.258 108.898 108.800 -0.267 0.000 2.447 56 G HA2 -0.069 3.900 3.960 0.014 0.000 0.220 56 G HA3 -0.069 3.900 3.960 0.014 0.000 0.220 56 G C -2.873 171.722 174.900 -0.509 0.000 1.261 56 G CA -0.738 44.076 45.100 -0.477 0.000 1.000 56 G HN 0.428 nan 8.290 nan 0.000 0.515 57 P HA 0.394 nan 4.420 nan 0.000 0.280 57 P C -0.239 176.899 177.300 -0.270 0.000 1.272 57 P CA -0.264 62.497 63.100 -0.566 0.000 0.819 57 P CB 1.382 32.524 31.700 -0.929 0.000 1.122 58 D N -0.213 120.079 120.400 -0.180 0.000 2.213 58 D HA 0.108 4.756 4.640 0.014 0.000 0.205 58 D C 0.625 176.881 176.300 -0.075 0.000 0.961 58 D CA 1.239 55.175 54.000 -0.107 0.000 0.853 58 D CB 0.434 41.176 40.800 -0.096 0.000 0.967 58 D HN 0.330 nan 8.370 nan 0.000 0.496 59 I N 0.791 121.316 120.570 -0.075 0.000 2.582 59 I HA 0.307 4.485 4.170 0.014 0.000 0.292 59 I C -1.040 175.065 176.117 -0.021 0.000 1.066 59 I CA -1.011 60.269 61.300 -0.032 0.000 1.053 59 I CB 2.990 41.020 38.000 0.051 0.000 1.241 59 I HN -0.246 nan 8.210 nan 0.000 0.421 60 I N 5.340 125.849 120.570 -0.102 0.000 2.545 60 I HA 0.527 4.705 4.170 0.014 0.000 0.292 60 I C -1.627 174.561 176.117 0.118 0.000 1.040 60 I CA -0.245 61.017 61.300 -0.063 0.000 1.068 60 I CB 1.471 39.075 38.000 -0.660 0.000 1.251 60 I HN 0.227 nan 8.210 nan 0.000 0.424 61 F N 7.310 127.415 119.950 0.259 0.000 2.436 61 F HA 0.661 5.198 4.527 0.016 0.000 0.340 61 F C -0.432 175.673 175.800 0.508 0.000 1.113 61 F CA 0.011 58.207 58.000 0.326 0.000 1.022 61 F CB 1.303 40.454 39.000 0.251 0.000 1.128 61 F HN 0.446 nan 8.300 nan 0.000 0.466 62 W N 3.354 124.803 121.300 0.248 0.000 3.073 62 W HA 0.047 4.714 4.660 0.012 0.000 0.347 62 W C -1.307 175.212 176.519 0.000 0.000 1.059 62 W CA -0.639 56.814 57.345 0.179 0.000 1.075 62 W CB 0.826 30.452 29.460 0.276 0.000 1.467 62 W HN 0.329 nan 8.180 nan 0.000 0.555 63 H N 2.331 121.187 119.070 -0.356 0.000 2.897 63 H HA -0.005 4.558 4.556 0.013 0.000 0.347 63 H C 1.455 176.700 175.328 -0.139 0.000 1.068 63 H CA 2.288 58.211 56.048 -0.209 0.000 1.426 63 H CB 0.897 30.521 29.762 -0.231 0.000 1.410 63 H HN 0.553 nan 8.280 nan 0.000 0.597 64 H N 2.307 121.352 119.070 -0.040 0.000 2.491 64 H HA -0.110 4.454 4.556 0.013 0.000 0.290 64 H C 1.337 176.727 175.328 0.104 0.000 1.050 64 H CA 1.168 57.093 56.048 -0.205 0.000 1.309 64 H CB 0.204 29.869 29.762 -0.162 0.000 1.392 64 H HN 0.658 nan 8.280 nan 0.000 0.554 65 D N 1.148 121.242 120.400 -0.509 0.000 2.149 65 D HA -0.268 4.381 4.640 0.014 0.000 0.198 65 D C 1.460 177.614 176.300 -0.244 0.000 0.990 65 D CA 1.511 55.222 54.000 -0.483 0.000 0.839 65 D CB -0.883 39.514 40.800 -0.672 0.000 0.948 65 D HN 0.664 nan 8.370 nan 0.000 0.460 66 H N -1.139 117.874 119.070 -0.094 0.000 2.524 66 H HA 0.000 4.565 4.556 0.014 0.000 0.282 66 H C 1.415 176.474 175.328 -0.449 0.000 1.016 66 H CA 0.415 56.321 56.048 -0.237 0.000 1.270 66 H CB -0.098 29.552 29.762 -0.187 0.000 1.394 66 H HN 0.149 nan 8.280 nan 0.000 0.568 67 F N 0.724 120.513 119.950 -0.269 0.000 2.325 67 F HA 0.002 4.536 4.527 0.013 0.000 0.299 67 F C 2.574 178.282 175.800 -0.153 0.000 1.090 67 F CA 0.713 58.615 58.000 -0.164 0.000 1.392 67 F CB -0.712 38.332 39.000 0.074 0.000 1.053 67 F HN 0.132 nan 8.300 nan 0.000 0.521 68 G N -0.272 108.531 108.800 0.005 0.000 2.404 68 G HA2 -0.159 3.809 3.960 0.014 0.000 0.215 68 G HA3 -0.159 3.809 3.960 0.014 0.000 0.215 68 G C 2.101 176.836 174.900 -0.275 0.000 1.174 68 G CA 0.796 45.818 45.100 -0.130 0.000 0.780 68 G HN 0.475 nan 8.290 nan 0.000 0.537 69 G N -0.098 108.597 108.800 -0.176 0.000 2.418 69 G HA2 -0.207 3.762 3.960 0.014 0.000 0.217 69 G HA3 -0.207 3.762 3.960 0.014 0.000 0.217 69 G C 1.638 176.523 174.900 -0.024 0.000 1.158 69 G CA 1.001 46.033 45.100 -0.114 0.000 0.771 69 G HN 0.353 nan 8.290 nan 0.000 0.545 70 Y N 1.312 121.548 120.300 -0.106 0.000 2.165 70 Y HA -0.045 4.512 4.550 0.013 0.000 0.286 70 Y C 3.098 178.890 175.900 -0.180 0.000 1.155 70 Y CA 0.276 58.304 58.100 -0.120 0.000 1.164 70 Y CB -1.054 37.305 38.460 -0.169 0.000 0.978 70 Y HN 0.280 nan 8.280 nan 0.000 0.513 71 A N -0.205 122.536 122.820 -0.132 0.000 2.014 71 A HA -0.161 4.167 4.320 0.014 0.000 0.218 71 A C 2.085 179.497 177.584 -0.288 0.000 1.163 71 A CA 1.064 52.926 52.037 -0.290 0.000 0.652 71 A CB -0.584 18.067 19.000 -0.582 0.000 0.808 71 A HN 0.541 nan 8.150 nan 0.000 0.449 72 Q N -0.355 119.267 119.800 -0.296 0.000 2.291 72 Q HA -0.043 4.305 4.340 0.014 0.000 0.206 72 Q C 1.341 177.336 176.000 -0.008 0.000 0.976 72 Q CA 1.368 57.137 55.803 -0.058 0.000 0.875 72 Q CB -0.093 28.651 28.738 0.010 0.000 0.927 72 Q HN 0.530 nan 8.270 nan 0.000 0.450 73 S N -0.736 114.946 115.700 -0.030 0.000 2.557 73 S HA 0.203 4.681 4.470 0.014 0.000 0.223 73 S C 0.818 175.395 174.600 -0.038 0.000 0.969 73 S CA 0.381 58.567 58.200 -0.023 0.000 0.927 73 S CB 0.769 63.956 63.200 -0.021 0.000 0.806 73 S HN 0.607 nan 8.310 nan 0.000 0.489 74 G N 1.826 110.605 108.800 -0.035 0.000 2.305 74 G HA2 -0.248 3.720 3.960 0.014 0.000 0.287 74 G HA3 -0.248 3.720 3.960 0.014 0.000 0.287 74 G C 0.507 175.370 174.900 -0.061 0.000 1.036 74 G CA 0.499 45.578 45.100 -0.034 0.000 0.887 74 G HN 0.544 nan 8.290 nan 0.000 0.505 75 L N -1.650 119.528 121.223 -0.076 0.000 2.416 75 L HA 0.339 4.687 4.340 0.014 0.000 0.216 75 L C 1.650 178.474 176.870 -0.076 0.000 1.098 75 L CA 0.330 55.096 54.840 -0.125 0.000 0.840 75 L CB -0.171 41.770 42.059 -0.198 0.000 0.981 75 L HN 0.262 nan 8.230 nan 0.000 0.462 76 L N -0.479 120.716 121.223 -0.047 0.000 2.365 76 L HA 0.672 5.020 4.340 0.014 0.000 0.267 76 L C 0.042 176.903 176.870 -0.015 0.000 1.033 76 L CA -0.687 54.133 54.840 -0.033 0.000 0.802 76 L CB 1.406 43.435 42.059 -0.050 0.000 1.267 76 L HN -0.125 nan 8.230 nan 0.000 0.457 77 A N 0.348 123.168 122.820 -0.001 0.000 2.324 77 A HA 0.353 4.681 4.320 0.014 0.000 0.330 77 A C -0.401 177.192 177.584 0.014 0.000 1.165 77 A CA -0.484 51.557 52.037 0.007 0.000 0.813 77 A CB 0.940 19.947 19.000 0.011 0.000 1.197 77 A HN 0.758 nan 8.150 nan 0.000 0.484 78 E N 2.889 123.098 120.200 0.014 0.000 2.159 78 E HA 0.265 4.623 4.350 0.014 0.000 0.272 78 E C 0.321 176.913 176.600 -0.013 0.000 1.138 78 E CA -0.342 56.064 56.400 0.009 0.000 0.915 78 E CB -0.023 29.686 29.700 0.015 0.000 1.028 78 E HN 0.585 nan 8.360 nan 0.000 0.423 79 I N 2.055 122.595 120.570 -0.050 0.000 3.246 79 I HA 0.110 4.288 4.170 0.014 0.000 0.280 79 I C 0.376 176.446 176.117 -0.078 0.000 1.239 79 I CA -0.177 61.072 61.300 -0.084 0.000 1.336 79 I CB 0.878 38.692 38.000 -0.311 0.000 1.383 79 I HN 0.456 nan 8.210 nan 0.000 0.617 80 T N 0.425 114.952 114.554 -0.044 0.000 3.630 80 T HA 0.460 4.818 4.350 0.014 0.000 0.238 80 T C -2.129 172.541 174.700 -0.050 0.000 1.195 80 T CA -1.098 60.972 62.100 -0.049 0.000 1.433 80 T CB -0.282 68.575 68.868 -0.018 0.000 0.940 80 T HN 0.647 nan 8.240 nan 0.000 0.641 81 P HA 0.307 nan 4.420 nan 0.000 0.274 81 P C -0.445 176.848 177.300 -0.011 0.000 1.231 81 P CA -0.110 62.975 63.100 -0.024 0.000 0.790 81 P CB 1.099 32.862 31.700 0.106 0.000 0.951 82 D N 1.496 121.935 120.400 0.065 0.000 2.466 82 D HA 0.059 4.707 4.640 0.014 0.000 0.262 82 D C 1.250 177.578 176.300 0.047 0.000 1.177 82 D CA -0.616 53.409 54.000 0.041 0.000 1.035 82 D CB 1.078 41.911 40.800 0.056 0.000 1.105 82 D HN 0.407 nan 8.370 nan 0.000 0.551 83 K N -0.393 120.019 120.400 0.019 0.000 2.020 83 K HA -0.214 4.114 4.320 0.014 0.000 0.212 83 K C 2.005 178.628 176.600 0.040 0.000 1.050 83 K CA 1.579 57.871 56.287 0.009 0.000 0.929 83 K CB -0.620 31.883 32.500 0.004 0.000 0.714 83 K HN 0.352 nan 8.250 nan 0.000 0.443 84 A N 1.199 124.056 122.820 0.063 0.000 1.883 84 A HA -0.154 4.174 4.320 0.014 0.000 0.217 84 A C 2.113 179.753 177.584 0.093 0.000 1.186 84 A CA 1.527 53.605 52.037 0.068 0.000 0.624 84 A CB -0.940 18.105 19.000 0.074 0.000 0.822 84 A HN 0.524 nan 8.150 nan 0.000 0.444 85 F N 0.863 120.843 119.950 0.051 0.000 2.134 85 F HA -0.207 4.328 4.527 0.013 0.000 0.299 85 F C 2.502 178.408 175.800 0.176 0.000 1.097 85 F CA 2.191 60.253 58.000 0.102 0.000 1.264 85 F CB -0.345 38.727 39.000 0.120 0.000 1.001 85 F HN 0.337 nan 8.300 nan 0.000 0.479 86 Q N -0.477 119.426 119.800 0.173 0.000 2.226 86 Q HA -0.222 4.126 4.340 0.014 0.000 0.204 86 Q C 1.017 177.133 176.000 0.193 0.000 0.975 86 Q CA 1.713 57.627 55.803 0.186 0.000 0.866 86 Q CB -0.409 28.247 28.738 -0.138 0.000 0.915 86 Q HN 0.466 nan 8.270 nan 0.000 0.440 87 D N -0.077 120.345 120.400 0.037 0.000 2.324 87 D HA -0.033 4.616 4.640 0.014 0.000 0.235 87 D C 1.098 177.339 176.300 -0.098 0.000 1.095 87 D CA 0.365 54.364 54.000 -0.002 0.000 0.871 87 D CB 0.319 41.116 40.800 -0.005 0.000 0.906 87 D HN 0.000 nan 8.370 nan 0.000 0.522 88 K N -0.333 119.949 120.400 -0.197 0.000 2.323 88 K HA 0.173 4.501 4.320 0.014 0.000 0.197 88 K C 0.567 176.968 176.600 -0.333 0.000 1.043 88 K CA 0.294 56.404 56.287 -0.294 0.000 0.997 88 K CB 0.940 33.159 32.500 -0.467 0.000 0.807 88 K HN 0.222 nan 8.250 nan 0.000 0.497 89 L N 0.277 121.330 121.223 -0.283 0.000 2.313 89 L HA 0.363 4.711 4.340 0.014 0.000 0.268 89 L C -0.273 176.388 176.870 -0.348 0.000 1.010 89 L CA -1.365 53.245 54.840 -0.384 0.000 0.814 89 L CB 0.498 42.260 42.059 -0.496 0.000 1.304 89 L HN -0.094 nan 8.230 nan 0.000 0.441 90 Y N 1.170 121.338 120.300 -0.219 0.000 2.569 90 Y HA 0.049 4.606 4.550 0.013 0.000 0.332 90 Y C -1.401 174.417 175.900 -0.136 0.000 1.120 90 Y CA -1.221 56.806 58.100 -0.121 0.000 1.416 90 Y CB -0.053 38.355 38.460 -0.086 0.000 1.210 90 Y HN 0.422 nan 8.280 nan 0.000 0.528 91 P HA -0.332 nan 4.420 nan 0.000 0.222 91 P C 1.494 178.928 177.300 0.223 0.000 1.157 91 P CA 2.060 65.310 63.100 0.251 0.000 0.905 91 P CB -0.177 31.667 31.700 0.241 0.000 0.792 92 F N -0.496 119.532 119.950 0.130 0.000 2.451 92 F HA -0.094 4.441 4.527 0.013 0.000 0.299 92 F C 1.700 177.525 175.800 0.042 0.000 1.101 92 F CA 1.485 59.541 58.000 0.093 0.000 1.436 92 F CB -1.873 37.164 39.000 0.063 0.000 1.074 92 F HN -0.083 nan 8.300 nan 0.000 0.553 93 T N -3.819 110.253 114.554 -0.803 0.000 2.985 93 T HA -0.136 4.223 4.350 0.014 0.000 0.266 93 T C 1.539 176.007 174.700 -0.386 0.000 1.076 93 T CA 0.815 62.456 62.100 -0.764 0.000 1.135 93 T CB -1.115 67.246 68.868 -0.846 0.000 0.890 93 T HN 0.597 nan 8.240 nan 0.000 0.480 94 W N 2.132 123.367 121.300 -0.108 0.000 2.425 94 W HA 0.049 4.718 4.660 0.014 0.000 0.277 94 W C 1.953 178.483 176.519 0.018 0.000 1.231 94 W CA 0.112 57.441 57.345 -0.027 0.000 1.248 94 W CB -0.016 29.448 29.460 0.005 0.000 1.117 94 W HN 0.233 nan 8.180 nan 0.000 0.568 95 D N 0.133 120.686 120.400 0.255 0.000 2.178 95 D HA -0.128 4.520 4.640 0.014 0.000 0.202 95 D C 2.167 178.581 176.300 0.189 0.000 0.974 95 D CA 1.486 55.632 54.000 0.244 0.000 0.841 95 D CB -0.557 40.406 40.800 0.272 0.000 0.953 95 D HN 0.157 nan 8.370 nan 0.000 0.478 96 A N 0.749 123.614 122.820 0.076 0.000 2.067 96 A HA -0.055 4.273 4.320 0.014 0.000 0.219 96 A C 1.797 179.419 177.584 0.063 0.000 1.158 96 A CA 0.863 52.868 52.037 -0.052 0.000 0.661 96 A CB -0.090 18.671 19.000 -0.398 0.000 0.801 96 A HN 0.205 nan 8.150 nan 0.000 0.452 97 V N -2.494 117.500 119.914 0.133 0.000 2.887 97 V HA 0.428 4.556 4.120 0.014 0.000 0.370 97 V C 0.095 176.345 176.094 0.259 0.000 1.322 97 V CA -0.742 61.684 62.300 0.210 0.000 1.267 97 V CB -0.911 31.029 31.823 0.196 0.000 1.344 97 V HN 0.353 nan 8.190 nan 0.000 0.573 98 R N 0.194 120.850 120.500 0.260 0.000 2.828 98 R HA 0.781 5.129 4.340 0.014 0.000 0.264 98 R C -1.678 174.820 176.300 0.331 0.000 1.022 98 R CA -0.860 55.391 56.100 0.251 0.000 1.021 98 R CB 2.327 32.755 30.300 0.213 0.000 1.163 98 R HN 0.369 nan 8.270 nan 0.000 0.494 99 Y N 0.288 120.655 120.300 0.112 0.000 2.357 99 Y HA 0.070 4.628 4.550 0.014 0.000 0.319 99 Y C -1.027 174.921 175.900 0.080 0.000 1.225 99 Y CA -1.010 57.150 58.100 0.099 0.000 1.095 99 Y CB 1.135 39.655 38.460 0.101 0.000 1.302 99 Y HN 0.800 nan 8.280 nan 0.000 0.429 100 N N 3.566 122.023 118.700 -0.405 0.000 2.708 100 N HA -0.197 4.551 4.740 0.014 0.000 0.251 100 N C 0.884 176.365 175.510 -0.048 0.000 1.017 100 N CA 2.178 55.092 53.050 -0.228 0.000 0.742 100 N CB -0.902 37.456 38.487 -0.214 0.000 0.943 100 N HN 1.413 nan 8.380 nan 0.000 0.539 101 G N -1.444 107.355 108.800 -0.001 0.000 2.159 101 G HA2 -0.361 3.607 3.960 0.014 0.000 0.256 101 G HA3 -0.361 3.607 3.960 0.014 0.000 0.256 101 G C -0.132 174.792 174.900 0.041 0.000 0.977 101 G CA 0.707 45.823 45.100 0.027 0.000 0.652 101 G HN 0.801 nan 8.290 nan 0.000 0.531 102 K N -0.176 120.269 120.400 0.075 0.000 2.426 102 K HA 0.783 5.112 4.320 0.014 0.000 0.251 102 K C -0.153 176.510 176.600 0.106 0.000 0.941 102 K CA -1.322 55.008 56.287 0.073 0.000 0.808 102 K CB 2.099 34.641 32.500 0.069 0.000 1.265 102 K HN 0.088 nan 8.250 nan 0.000 0.432 103 L N 3.512 124.763 121.223 0.047 0.000 2.410 103 L HA 0.214 4.563 4.340 0.014 0.000 0.273 103 L C 0.926 177.830 176.870 0.058 0.000 1.152 103 L CA -0.112 54.759 54.840 0.052 0.000 0.855 103 L CB 0.279 42.292 42.059 -0.077 0.000 1.129 103 L HN 0.798 nan 8.230 nan 0.000 0.463 104 I N -0.205 120.433 120.570 0.112 0.000 4.390 104 I HA 0.671 4.849 4.170 0.014 0.000 0.334 104 I C 0.097 176.299 176.117 0.142 0.000 1.379 104 I CA -0.241 61.123 61.300 0.108 0.000 1.197 104 I CB 0.672 38.758 38.000 0.143 0.000 1.396 104 I HN 0.497 nan 8.210 nan 0.000 0.511 105 A N 0.283 123.172 122.820 0.115 0.000 2.586 105 A HA 0.732 5.060 4.320 0.014 0.000 0.290 105 A C -2.249 175.340 177.584 0.009 0.000 1.086 105 A CA -0.401 51.726 52.037 0.150 0.000 0.665 105 A CB 0.787 20.024 19.000 0.395 0.000 1.279 105 A HN 0.175 nan 8.150 nan 0.000 0.423 106 Y N 0.474 120.871 120.300 0.163 0.000 2.342 106 Y HA 0.483 5.041 4.550 0.014 0.000 0.338 106 Y C -2.340 173.527 175.900 -0.055 0.000 0.965 106 Y CA -2.142 56.026 58.100 0.112 0.000 1.159 106 Y CB 1.561 40.089 38.460 0.113 0.000 1.157 106 Y HN 0.361 nan 8.280 nan 0.000 0.486 107 P HA 0.064 nan 4.420 nan 0.000 0.271 107 P C -0.056 177.197 177.300 -0.079 0.000 1.226 107 P CA 0.323 63.315 63.100 -0.180 0.000 0.765 107 P CB 0.968 32.421 31.700 -0.412 0.000 0.835 108 I N 1.730 122.277 120.570 -0.038 0.000 3.744 108 I HA 0.275 4.453 4.170 0.014 0.000 0.240 108 I C 0.995 177.128 176.117 0.025 0.000 1.096 108 I CA 0.320 61.645 61.300 0.041 0.000 1.558 108 I CB -1.354 36.739 38.000 0.154 0.000 1.531 108 I HN 0.208 nan 8.210 nan 0.000 0.459 109 A N 1.264 124.092 122.820 0.013 0.000 2.337 109 A HA 0.703 5.032 4.320 0.014 0.000 0.331 109 A C -0.809 176.750 177.584 -0.041 0.000 1.137 109 A CA -0.336 51.705 52.037 0.008 0.000 0.807 109 A CB 1.714 20.729 19.000 0.025 0.000 1.250 109 A HN 0.002 nan 8.150 nan 0.000 0.468 110 V N 2.491 122.396 119.914 -0.014 0.000 2.444 110 V HA 0.498 4.626 4.120 0.014 0.000 0.294 110 V C -0.438 175.670 176.094 0.023 0.000 1.022 110 V CA -0.010 62.286 62.300 -0.007 0.000 0.850 110 V CB 1.148 32.987 31.823 0.027 0.000 0.992 110 V HN 0.963 nan 8.190 nan 0.000 0.426 111 M N 3.777 123.395 119.600 0.030 0.000 2.664 111 M HA 0.942 5.430 4.480 0.014 0.000 0.314 111 M C -0.349 176.016 176.300 0.108 0.000 1.200 111 M CA -0.208 55.133 55.300 0.069 0.000 0.916 111 M CB 2.454 35.124 32.600 0.117 0.000 1.717 111 M HN 0.754 nan 8.290 nan 0.000 0.470 112 A N 1.293 124.169 122.820 0.093 0.000 2.586 112 A HA 0.646 4.974 4.320 0.014 0.000 0.296 112 A C -1.461 176.133 177.584 0.017 0.000 1.040 112 A CA -0.882 51.211 52.037 0.093 0.000 0.701 112 A CB 0.790 19.836 19.000 0.076 0.000 1.277 112 A HN 0.776 nan 8.150 nan 0.000 0.413 113 L N 0.981 122.208 121.223 0.006 0.000 2.473 113 L HA 0.520 4.868 4.340 0.014 0.000 0.265 113 L C 0.823 177.651 176.870 -0.070 0.000 1.243 113 L CA 0.192 54.982 54.840 -0.084 0.000 0.822 113 L CB 0.815 42.811 42.059 -0.104 0.000 1.101 113 L HN 0.763 nan 8.230 nan 0.000 0.507 114 S N -0.033 115.614 115.700 -0.089 0.000 2.625 114 S HA 0.468 4.946 4.470 0.014 0.000 0.271 114 S C -1.202 173.344 174.600 -0.090 0.000 1.161 114 S CA -0.695 57.469 58.200 -0.060 0.000 0.820 114 S CB 1.803 65.007 63.200 0.006 0.000 1.137 114 S HN 0.462 nan 8.310 nan 0.000 0.470 115 L N 2.676 123.842 121.223 -0.095 0.000 2.276 115 L HA 0.628 4.976 4.340 0.014 0.000 0.286 115 L C -1.465 175.400 176.870 -0.009 0.000 1.061 115 L CA -0.419 54.351 54.840 -0.117 0.000 0.807 115 L CB 0.182 42.128 42.059 -0.188 0.000 1.177 115 L HN 0.588 nan 8.230 nan 0.000 0.429 116 I N 5.342 125.888 120.570 -0.041 0.000 2.474 116 I HA 0.406 4.585 4.170 0.014 0.000 0.294 116 I C -1.112 175.054 176.117 0.080 0.000 1.005 116 I CA -0.758 60.531 61.300 -0.018 0.000 1.113 116 I CB 1.741 39.580 38.000 -0.268 0.000 1.289 116 I HN 0.546 nan 8.210 nan 0.000 0.436 117 Y N 3.625 123.957 120.300 0.053 0.000 2.588 117 Y HA 0.475 5.033 4.550 0.014 0.000 0.343 117 Y C -0.906 175.243 175.900 0.414 0.000 1.065 117 Y CA -1.672 56.575 58.100 0.244 0.000 1.038 117 Y CB 0.763 39.285 38.460 0.103 0.000 1.297 117 Y HN 0.451 nan 8.280 nan 0.000 0.467 118 N N 2.660 121.609 118.700 0.415 0.000 2.415 118 N HA 0.118 4.867 4.740 0.014 0.000 0.246 118 N C 0.126 175.683 175.510 0.077 0.000 1.078 118 N CA -0.062 53.060 53.050 0.119 0.000 0.942 118 N CB 0.918 39.374 38.487 -0.052 0.000 1.140 118 N HN 0.897 nan 8.380 nan 0.000 0.501 119 K N 1.888 122.256 120.400 -0.053 0.000 2.280 119 K HA -0.096 4.232 4.320 0.014 0.000 0.202 119 K C 0.227 176.844 176.600 0.028 0.000 1.047 119 K CA 0.950 57.231 56.287 -0.010 0.000 0.942 119 K CB 0.378 32.816 32.500 -0.104 0.000 0.739 119 K HN 0.493 nan 8.250 nan 0.000 0.457 120 D N 0.533 120.934 120.400 0.002 0.000 2.323 120 D HA -0.004 4.644 4.640 0.014 0.000 0.209 120 D C 1.637 177.946 176.300 0.015 0.000 0.973 120 D CA 0.797 54.797 54.000 -0.001 0.000 0.874 120 D CB 0.274 41.059 40.800 -0.023 0.000 0.930 120 D HN 0.195 nan 8.370 nan 0.000 0.521 121 L N -0.792 120.452 121.223 0.034 0.000 2.537 121 L HA 0.210 4.558 4.340 0.014 0.000 0.224 121 L C 0.138 177.053 176.870 0.075 0.000 1.065 121 L CA 0.087 54.953 54.840 0.044 0.000 0.860 121 L CB 0.832 42.913 42.059 0.037 0.000 1.086 121 L HN -0.108 nan 8.230 nan 0.000 0.482 122 L N 1.219 122.517 121.223 0.125 0.000 2.471 122 L HA 0.386 4.735 4.340 0.014 0.000 0.263 122 L C -1.839 175.140 176.870 0.182 0.000 0.985 122 L CA -1.309 53.616 54.840 0.140 0.000 0.868 122 L CB 1.691 43.857 42.059 0.179 0.000 1.203 122 L HN -0.291 nan 8.230 nan 0.000 0.429 123 P HA -0.044 nan 4.420 nan 0.000 0.219 123 P C -0.528 176.832 177.300 0.101 0.000 1.150 123 P CA 0.853 64.014 63.100 0.101 0.000 0.814 123 P CB 0.428 32.156 31.700 0.046 0.000 0.787 124 N N 0.452 119.160 118.700 0.015 0.000 2.430 124 N HA 0.251 4.999 4.740 0.014 0.000 0.290 124 N C -2.727 172.656 175.510 -0.211 0.000 1.063 124 N CA -1.226 51.773 53.050 -0.084 0.000 0.883 124 N CB 2.615 41.065 38.487 -0.061 0.000 1.465 124 N HN 0.083 nan 8.380 nan 0.000 0.493 125 P HA 0.262 nan 4.420 nan 0.000 0.274 125 P C -2.641 174.484 177.300 -0.292 0.000 1.237 125 P CA -0.875 61.929 63.100 -0.493 0.000 0.793 125 P CB 0.095 31.277 31.700 -0.863 0.000 0.977 126 P HA 0.172 nan 4.420 nan 0.000 0.276 126 P C 0.307 177.479 177.300 -0.212 0.000 1.235 126 P CA -0.227 62.761 63.100 -0.187 0.000 0.772 126 P CB 0.949 32.552 31.700 -0.161 0.000 0.871 127 K N 0.992 121.296 120.400 -0.160 0.000 2.418 127 K HA 0.117 4.445 4.320 0.014 0.000 0.195 127 K C 0.537 177.051 176.600 -0.144 0.000 1.035 127 K CA 0.649 56.845 56.287 -0.151 0.000 1.003 127 K CB 0.113 32.548 32.500 -0.108 0.000 0.793 127 K HN 0.456 nan 8.250 nan 0.000 0.494 128 T N -0.951 113.526 114.554 -0.128 0.000 2.893 128 T HA 0.219 4.577 4.350 0.014 0.000 0.291 128 T C 0.247 174.910 174.700 -0.062 0.000 1.028 128 T CA -0.702 61.355 62.100 -0.072 0.000 0.995 128 T CB 1.400 70.259 68.868 -0.014 0.000 1.051 128 T HN 0.146 nan 8.240 nan 0.000 0.470 129 W N 0.849 122.100 121.300 -0.082 0.000 2.418 129 W HA 0.007 4.675 4.660 0.013 0.000 0.292 129 W C 2.100 178.636 176.519 0.029 0.000 1.213 129 W CA 0.550 57.831 57.345 -0.107 0.000 1.283 129 W CB 0.021 29.252 29.460 -0.382 0.000 1.119 129 W HN 0.794 nan 8.180 nan 0.000 0.542 130 E N 0.396 120.739 120.200 0.238 0.000 2.187 130 E HA -0.268 4.090 4.350 0.014 0.000 0.199 130 E C 1.730 178.496 176.600 0.277 0.000 1.004 130 E CA 2.017 58.609 56.400 0.320 0.000 0.813 130 E CB -0.345 29.453 29.700 0.163 0.000 0.736 130 E HN 0.525 nan 8.360 nan 0.000 0.468 131 E N -0.183 120.114 120.200 0.162 0.000 2.442 131 E HA -0.002 4.357 4.350 0.014 0.000 0.195 131 E C 1.755 178.402 176.600 0.079 0.000 1.030 131 E CA 0.128 56.585 56.400 0.094 0.000 0.869 131 E CB -0.113 29.607 29.700 0.034 0.000 0.857 131 E HN 0.236 nan 8.360 nan 0.000 0.505 132 I N 2.033 122.679 120.570 0.126 0.000 2.151 132 I HA -0.218 3.961 4.170 0.014 0.000 0.243 132 I C -0.582 175.530 176.117 -0.007 0.000 1.080 132 I CA 1.315 62.665 61.300 0.084 0.000 1.339 132 I CB -1.073 37.034 38.000 0.179 0.000 1.039 132 I HN 0.092 nan 8.210 nan 0.000 0.409 133 P HA -0.272 nan 4.420 nan 0.000 0.215 133 P C 1.451 178.663 177.300 -0.146 0.000 1.163 133 P CA 2.237 65.077 63.100 -0.434 0.000 0.894 133 P CB -0.081 31.406 31.700 -0.354 0.000 0.791 134 A N -1.341 121.465 122.820 -0.022 0.000 2.015 134 A HA -0.151 4.177 4.320 0.014 0.000 0.219 134 A C 2.105 179.714 177.584 0.043 0.000 1.163 134 A CA 1.245 53.302 52.037 0.034 0.000 0.646 134 A CB -1.522 17.498 19.000 0.034 0.000 0.806 134 A HN 0.157 nan 8.150 nan 0.000 0.448 135 L N 0.075 121.317 121.223 0.031 0.000 2.109 135 L HA -0.078 4.270 4.340 0.014 0.000 0.207 135 L C 1.858 178.768 176.870 0.067 0.000 1.086 135 L CA 2.514 57.378 54.840 0.040 0.000 0.760 135 L CB -0.526 41.549 42.059 0.026 0.000 0.910 135 L HN 0.450 nan 8.230 nan 0.000 0.437 136 D N -0.574 119.881 120.400 0.091 0.000 2.144 136 D HA -0.202 4.447 4.640 0.014 0.000 0.200 136 D C 2.058 178.447 176.300 0.147 0.000 0.978 136 D CA 1.398 55.488 54.000 0.150 0.000 0.833 136 D CB 0.078 41.038 40.800 0.266 0.000 0.961 136 D HN 0.310 nan 8.370 nan 0.000 0.470 137 K N 0.067 120.561 120.400 0.157 0.000 2.097 137 K HA -0.130 4.198 4.320 0.014 0.000 0.206 137 K C 2.155 178.798 176.600 0.073 0.000 1.049 137 K CA 1.037 57.393 56.287 0.116 0.000 0.933 137 K CB -0.079 32.493 32.500 0.120 0.000 0.717 137 K HN 0.269 nan 8.250 nan 0.000 0.442 138 E N 0.825 121.064 120.200 0.065 0.000 2.150 138 E HA -0.131 4.227 4.350 0.014 0.000 0.193 138 E C 1.808 178.435 176.600 0.044 0.000 0.985 138 E CA 0.670 57.098 56.400 0.047 0.000 0.814 138 E CB 0.177 29.901 29.700 0.040 0.000 0.752 138 E HN 0.254 nan 8.360 nan 0.000 0.466 139 L N 0.219 121.474 121.223 0.054 0.000 2.202 139 L HA -0.038 4.311 4.340 0.014 0.000 0.205 139 L C 2.366 179.262 176.870 0.044 0.000 1.083 139 L CA 0.372 55.241 54.840 0.049 0.000 0.790 139 L CB -0.164 41.931 42.059 0.059 0.000 0.942 139 L HN -0.087 nan 8.230 nan 0.000 0.452 140 K N 0.775 121.205 120.400 0.051 0.000 2.281 140 K HA -0.116 4.212 4.320 0.014 0.000 0.203 140 K C 1.938 178.554 176.600 0.027 0.000 1.046 140 K CA 1.244 57.554 56.287 0.039 0.000 0.938 140 K CB -0.294 32.230 32.500 0.040 0.000 0.737 140 K HN 0.265 nan 8.250 nan 0.000 0.458 141 A N 0.810 123.646 122.820 0.027 0.000 2.172 141 A HA -0.096 4.232 4.320 0.014 0.000 0.216 141 A C 1.405 178.999 177.584 0.016 0.000 1.154 141 A CA 1.264 53.313 52.037 0.020 0.000 0.701 141 A CB 0.037 19.050 19.000 0.021 0.000 0.789 141 A HN 0.098 nan 8.150 nan 0.000 0.465 142 K N -1.812 118.599 120.400 0.017 0.000 2.438 142 K HA 0.359 4.687 4.320 0.014 0.000 0.206 142 K C 0.616 177.223 176.600 0.011 0.000 1.081 142 K CA 0.598 56.893 56.287 0.013 0.000 1.053 142 K CB 0.730 33.237 32.500 0.013 0.000 0.908 142 K HN 0.603 nan 8.250 nan 0.000 0.556 143 G N 1.582 110.390 108.800 0.014 0.000 2.248 143 G HA2 -0.206 3.762 3.960 0.014 0.000 0.252 143 G HA3 -0.206 3.762 3.960 0.014 0.000 0.252 143 G C -0.444 174.465 174.900 0.015 0.000 1.085 143 G CA -0.144 44.964 45.100 0.012 0.000 0.845 143 G HN 0.013 nan 8.290 nan 0.000 0.494 144 K N -0.663 119.751 120.400 0.024 0.000 2.469 144 K HA 0.847 5.175 4.320 0.014 0.000 0.268 144 K C 0.040 176.669 176.600 0.049 0.000 1.027 144 K CA -0.080 56.225 56.287 0.030 0.000 0.893 144 K CB 1.825 34.342 32.500 0.028 0.000 1.460 144 K HN 0.809 nan 8.250 nan 0.000 0.449 145 S N -1.533 114.207 115.700 0.066 0.000 2.632 145 S HA 0.709 5.187 4.470 0.014 0.000 0.289 145 S C 0.474 175.142 174.600 0.113 0.000 1.115 145 S CA -0.166 58.089 58.200 0.091 0.000 0.889 145 S CB 1.900 65.157 63.200 0.095 0.000 1.116 145 S HN 0.573 nan 8.310 nan 0.000 0.486 146 A N 0.475 123.373 122.820 0.131 0.000 1.862 146 A HA 0.526 4.854 4.320 0.014 0.000 0.211 146 A C 0.454 178.138 177.584 0.167 0.000 1.220 146 A CA 0.716 52.834 52.037 0.134 0.000 0.616 146 A CB -0.624 18.447 19.000 0.118 0.000 0.878 146 A HN 0.880 nan 8.150 nan 0.000 0.453 147 L N -0.917 120.423 121.223 0.194 0.000 2.401 147 L HA 0.754 5.102 4.340 0.014 0.000 0.266 147 L C -1.098 175.936 176.870 0.273 0.000 0.991 147 L CA -0.211 54.778 54.840 0.248 0.000 0.818 147 L CB 1.877 44.108 42.059 0.287 0.000 1.321 147 L HN 0.378 nan 8.230 nan 0.000 0.413 148 M N 5.858 125.645 119.600 0.312 0.000 2.255 148 M HA 0.470 4.959 4.480 0.014 0.000 0.275 148 M C -1.749 174.757 176.300 0.344 0.000 1.050 148 M CA -0.325 55.123 55.300 0.248 0.000 0.978 148 M CB 1.926 34.627 32.600 0.168 0.000 1.761 148 M HN 0.561 nan 8.290 nan 0.000 0.479 149 F N 0.531 120.538 119.950 0.094 0.000 2.668 149 F HA 0.601 5.135 4.527 0.013 0.000 0.309 149 F C -0.711 175.101 175.800 0.020 0.000 1.117 149 F CA -1.288 56.771 58.000 0.099 0.000 0.951 149 F CB 0.817 39.956 39.000 0.233 0.000 1.323 149 F HN 0.474 nan 8.300 nan 0.000 0.451 150 N N 1.685 120.353 118.700 -0.054 0.000 2.359 150 N HA 0.103 4.851 4.740 0.014 0.000 0.261 150 N C 0.014 175.365 175.510 -0.266 0.000 1.267 150 N CA 0.320 53.152 53.050 -0.363 0.000 0.864 150 N CB 0.468 38.370 38.487 -0.976 0.000 1.063 150 N HN 0.804 nan 8.380 nan 0.000 0.474 151 L N 2.188 123.264 121.223 -0.245 0.000 2.766 151 L HA 0.143 4.491 4.340 0.014 0.000 0.242 151 L C 1.433 178.270 176.870 -0.054 0.000 1.136 151 L CA -0.167 54.566 54.840 -0.179 0.000 0.933 151 L CB 0.128 42.035 42.059 -0.254 0.000 1.241 151 L HN 0.468 nan 8.230 nan 0.000 0.522 152 Q N 0.934 120.699 119.800 -0.058 0.000 2.172 152 Q HA 0.046 4.394 4.340 0.014 0.000 0.200 152 Q C 0.147 176.177 176.000 0.049 0.000 0.964 152 Q CA 0.986 56.782 55.803 -0.011 0.000 0.855 152 Q CB 0.140 28.864 28.738 -0.023 0.000 0.918 152 Q HN 0.544 nan 8.270 nan 0.000 0.444 153 E N -0.075 120.187 120.200 0.103 0.000 2.238 153 E HA 0.201 4.559 4.350 0.014 0.000 0.267 153 E C -2.137 174.657 176.600 0.323 0.000 0.887 153 E CA -2.162 54.356 56.400 0.197 0.000 0.769 153 E CB 1.727 31.555 29.700 0.214 0.000 1.187 153 E HN -0.216 nan 8.360 nan 0.000 0.416 154 P HA -0.251 nan 4.420 nan 0.000 0.218 154 P C 1.090 178.676 177.300 0.477 0.000 1.146 154 P CA 1.214 64.526 63.100 0.352 0.000 0.820 154 P CB 0.314 32.179 31.700 0.274 0.000 0.778 155 E N -1.382 119.095 120.200 0.463 0.000 2.085 155 E HA -0.190 4.168 4.350 0.014 0.000 0.194 155 E C 1.294 178.129 176.600 0.392 0.000 0.994 155 E CA 1.104 57.762 56.400 0.430 0.000 0.801 155 E CB -0.320 29.581 29.700 0.334 0.000 0.743 155 E HN 0.214 nan 8.360 nan 0.000 0.453 156 F N -0.230 119.945 119.950 0.375 0.000 2.512 156 F HA -0.008 4.527 4.527 0.012 0.000 0.296 156 F C 2.505 178.580 175.800 0.457 0.000 1.110 156 F CA 1.363 59.616 58.000 0.422 0.000 1.446 156 F CB 0.128 39.435 39.000 0.512 0.000 1.092 156 F HN 0.099 nan 8.300 nan 0.000 0.554 157 T N -4.421 110.476 114.554 0.572 0.000 3.001 157 T HA -0.098 4.260 4.350 0.014 0.000 0.251 157 T C 1.786 176.662 174.700 0.294 0.000 1.040 157 T CA -0.191 62.167 62.100 0.430 0.000 0.985 157 T CB -0.691 68.374 68.868 0.329 0.000 1.011 157 T HN 0.499 nan 8.240 nan 0.000 0.509 158 W N 2.801 124.186 121.300 0.142 0.000 2.402 158 W HA 0.012 4.680 4.660 0.013 0.000 0.286 158 W C -1.805 174.673 176.519 -0.068 0.000 1.221 158 W CA 0.460 57.825 57.345 0.034 0.000 1.257 158 W CB -0.826 28.666 29.460 0.053 0.000 1.120 158 W HN 0.286 nan 8.180 nan 0.000 0.551 159 P HA -0.244 nan 4.420 nan 0.000 0.216 159 P C 2.098 179.243 177.300 -0.258 0.000 1.153 159 P CA 1.829 64.844 63.100 -0.141 0.000 0.858 159 P CB -0.419 31.308 31.700 0.045 0.000 0.789 160 L N -0.921 120.123 121.223 -0.298 0.000 2.007 160 L HA -0.108 4.240 4.340 0.014 0.000 0.205 160 L C 2.262 178.736 176.870 -0.660 0.000 1.073 160 L CA 1.617 56.084 54.840 -0.621 0.000 0.744 160 L CB -0.779 40.727 42.059 -0.921 0.000 0.898 160 L HN -0.117 nan 8.230 nan 0.000 0.435 161 I N 0.414 120.646 120.570 -0.564 0.000 2.300 161 I HA -0.323 3.855 4.170 0.014 0.000 0.252 161 I C 2.284 178.010 176.117 -0.651 0.000 1.119 161 I CA 1.430 62.406 61.300 -0.539 0.000 1.384 161 I CB -0.445 37.328 38.000 -0.379 0.000 1.062 161 I HN 0.334 nan 8.210 nan 0.000 0.426 162 A N -0.111 122.175 122.820 -0.890 0.000 2.303 162 A HA 0.457 4.785 4.320 0.014 0.000 0.217 162 A C 2.379 179.746 177.584 -0.363 0.000 1.205 162 A CA 0.619 52.192 52.037 -0.773 0.000 0.875 162 A CB -0.234 18.006 19.000 -1.267 0.000 0.910 162 A HN 0.317 nan 8.150 nan 0.000 0.501 163 A N 0.550 123.198 122.820 -0.287 0.000 1.917 163 A HA -0.251 4.077 4.320 0.014 0.000 0.219 163 A C 1.711 179.293 177.584 -0.003 0.000 1.182 163 A CA 2.161 54.142 52.037 -0.093 0.000 0.633 163 A CB -0.505 18.496 19.000 0.001 0.000 0.819 163 A HN 0.411 nan 8.150 nan 0.000 0.448 164 D N -2.414 118.010 120.400 0.040 0.000 2.363 164 D HA 0.258 4.906 4.640 0.014 0.000 0.226 164 D C 1.116 177.430 176.300 0.024 0.000 1.020 164 D CA 1.323 55.358 54.000 0.057 0.000 0.892 164 D CB 0.027 40.904 40.800 0.130 0.000 0.900 164 D HN 0.531 nan 8.370 nan 0.000 0.531 165 G N -1.619 107.189 108.800 0.012 0.000 2.559 165 G HA2 -0.052 3.916 3.960 0.014 0.000 0.202 165 G HA3 -0.052 3.916 3.960 0.014 0.000 0.202 165 G C 0.710 175.699 174.900 0.148 0.000 0.992 165 G CA -0.143 45.005 45.100 0.079 0.000 0.764 165 G HN 0.509 nan 8.290 nan 0.000 0.525 166 G N -0.210 108.603 108.800 0.020 0.000 2.651 166 G HA2 0.740 4.708 3.960 0.014 0.000 0.260 166 G HA3 0.740 4.708 3.960 0.014 0.000 0.260 166 G C -0.304 174.755 174.900 0.264 0.000 1.216 166 G CA 0.310 45.413 45.100 0.005 0.000 0.913 166 G HN 1.618 nan 8.290 nan 0.000 0.535 167 Y N -4.486 116.040 120.300 0.377 0.000 2.774 167 Y HA 0.617 5.176 4.550 0.013 0.000 0.346 167 Y C 0.696 176.828 175.900 0.386 0.000 1.222 167 Y CA -0.616 57.779 58.100 0.491 0.000 1.088 167 Y CB 0.434 39.066 38.460 0.286 0.000 1.354 167 Y HN 0.774 nan 8.280 nan 0.000 0.455 168 A N 0.887 123.921 122.820 0.355 0.000 1.831 168 A HA 0.441 4.769 4.320 0.014 0.000 0.213 168 A C -0.351 176.916 177.584 -0.529 0.000 1.223 168 A CA 1.331 53.193 52.037 -0.292 0.000 0.604 168 A CB -0.334 18.309 19.000 -0.594 0.000 0.878 168 A HN 0.565 nan 8.150 nan 0.000 0.450 169 F N -1.442 118.756 119.950 0.412 0.000 2.581 169 F HA 0.516 5.051 4.527 0.013 0.000 0.311 169 F C -0.142 175.967 175.800 0.516 0.000 1.113 169 F CA -1.291 56.962 58.000 0.422 0.000 0.935 169 F CB 1.615 40.710 39.000 0.158 0.000 1.232 169 F HN -0.013 nan 8.300 nan 0.000 0.445 170 K N 2.238 122.992 120.400 0.591 0.000 2.485 170 K HA 0.205 4.533 4.320 0.014 0.000 0.277 170 K C -1.800 175.019 176.600 0.366 0.000 0.990 170 K CA 0.355 56.787 56.287 0.242 0.000 0.994 170 K CB 0.080 32.705 32.500 0.209 0.000 0.906 170 K HN 0.689 nan 8.250 nan 0.000 0.488 171 Y N 2.024 122.327 120.300 0.005 0.000 2.436 171 Y HA 0.263 4.821 4.550 0.014 0.000 0.327 171 Y C -0.110 175.720 175.900 -0.117 0.000 1.138 171 Y CA -0.347 57.684 58.100 -0.115 0.000 1.042 171 Y CB 1.801 40.063 38.460 -0.329 0.000 1.302 171 Y HN 0.856 nan 8.280 nan 0.000 0.439 172 E N 2.048 121.864 120.200 -0.641 0.000 2.926 172 E HA 0.006 4.364 4.350 0.014 0.000 0.232 172 E C -0.149 176.125 176.600 -0.544 0.000 1.095 172 E CA 0.749 56.819 56.400 -0.550 0.000 1.755 172 E CB 0.116 29.672 29.700 -0.241 0.000 2.411 172 E HN 0.621 nan 8.360 nan 0.000 1.046 173 N N 0.411 118.891 118.700 -0.368 0.000 2.378 173 N HA 0.194 4.943 4.740 0.014 0.000 0.243 173 N C 0.847 176.264 175.510 -0.155 0.000 1.137 173 N CA 0.731 53.651 53.050 -0.217 0.000 0.862 173 N CB 0.739 39.161 38.487 -0.107 0.000 1.116 173 N HN 0.394 nan 8.380 nan 0.000 0.499 174 G N -0.160 108.497 108.800 -0.237 0.000 2.176 174 G HA2 -0.301 3.667 3.960 0.014 0.000 0.253 174 G HA3 -0.301 3.667 3.960 0.014 0.000 0.253 174 G C -0.092 175.000 174.900 0.320 0.000 0.979 174 G CA 0.511 45.684 45.100 0.122 0.000 0.641 174 G HN 0.659 nan 8.290 nan 0.000 0.530 175 K N -0.330 120.265 120.400 0.325 0.000 2.422 175 K HA 0.731 5.060 4.320 0.014 0.000 0.251 175 K C -0.430 176.329 176.600 0.265 0.000 0.933 175 K CA -1.028 55.368 56.287 0.182 0.000 0.798 175 K CB 0.905 33.447 32.500 0.070 0.000 1.238 175 K HN 0.041 nan 8.250 nan 0.000 0.428 176 Y N 0.615 120.985 120.300 0.116 0.000 2.340 176 Y HA 0.347 4.905 4.550 0.014 0.000 0.327 176 Y C 0.090 176.047 175.900 0.095 0.000 1.321 176 Y CA 0.103 58.265 58.100 0.105 0.000 1.433 176 Y CB 1.056 39.459 38.460 -0.094 0.000 1.373 176 Y HN 0.514 nan 8.280 nan 0.000 0.538 177 D N 1.228 121.847 120.400 0.364 0.000 2.389 177 D HA 0.160 4.808 4.640 0.014 0.000 0.256 177 D C 0.512 176.955 176.300 0.238 0.000 1.239 177 D CA -0.192 53.954 54.000 0.244 0.000 0.925 177 D CB 0.577 41.528 40.800 0.252 0.000 1.145 177 D HN 0.618 nan 8.370 nan 0.000 0.542 178 I N -0.110 120.498 120.570 0.064 0.000 3.083 178 I HA -0.041 4.137 4.170 0.014 0.000 0.273 178 I C 1.100 177.332 176.117 0.192 0.000 1.297 178 I CA 0.497 61.788 61.300 -0.014 0.000 1.452 178 I CB 0.075 37.992 38.000 -0.138 0.000 1.078 178 I HN -0.082 nan 8.210 nan 0.000 0.484 179 K N 0.522 121.038 120.400 0.193 0.000 2.354 179 K HA 0.129 4.457 4.320 0.014 0.000 0.194 179 K C 0.040 176.771 176.600 0.218 0.000 1.038 179 K CA 0.229 56.624 56.287 0.180 0.000 1.052 179 K CB 0.247 32.821 32.500 0.124 0.000 0.861 179 K HN 0.274 nan 8.250 nan 0.000 0.535 180 D N 1.754 122.330 120.400 0.293 0.000 2.479 180 D HA 0.143 4.791 4.640 0.014 0.000 0.247 180 D C -0.981 175.563 176.300 0.406 0.000 1.119 180 D CA -0.298 53.890 54.000 0.314 0.000 0.922 180 D CB 0.509 41.495 40.800 0.310 0.000 1.014 180 D HN -0.290 nan 8.370 nan 0.000 0.510 181 V N 1.451 121.511 119.914 0.244 0.000 2.612 181 V HA 0.686 4.814 4.120 0.014 0.000 0.301 181 V C 1.190 177.167 176.094 -0.195 0.000 1.046 181 V CA -0.795 61.540 62.300 0.058 0.000 0.946 181 V CB 2.019 33.830 31.823 -0.019 0.000 1.003 181 V HN 0.551 nan 8.190 nan 0.000 0.459 182 G N 1.574 109.964 108.800 -0.683 0.000 4.975 182 G HA2 0.403 4.371 3.960 0.014 0.000 0.312 182 G HA3 0.403 4.371 3.960 0.014 0.000 0.312 182 G C 0.361 175.018 174.900 -0.405 0.000 1.425 182 G CA 0.329 44.853 45.100 -0.960 0.000 1.076 182 G HN 0.833 nan 8.290 nan 0.000 0.586 183 V N -2.592 117.228 119.914 -0.156 0.000 3.578 183 V HA 0.282 4.410 4.120 0.014 0.000 0.290 183 V C 0.818 176.885 176.094 -0.046 0.000 1.376 183 V CA 0.954 63.252 62.300 -0.004 0.000 1.083 183 V CB 0.880 32.693 31.823 -0.017 0.000 0.911 183 V HN 0.233 nan 8.190 nan 0.000 0.433 184 D N 1.462 121.817 120.400 -0.076 0.000 2.513 184 D HA 0.138 4.786 4.640 0.014 0.000 0.222 184 D C 0.489 176.765 176.300 -0.041 0.000 1.210 184 D CA -0.099 53.870 54.000 -0.052 0.000 0.825 184 D CB -0.013 40.761 40.800 -0.043 0.000 1.037 184 D HN 0.732 nan 8.370 nan 0.000 0.506 185 N N -0.430 118.238 118.700 -0.054 0.000 2.405 185 N HA 0.382 5.130 4.740 0.014 0.000 0.269 185 N C 1.408 176.912 175.510 -0.010 0.000 1.249 185 N CA -0.040 52.997 53.050 -0.022 0.000 0.974 185 N CB 0.312 38.793 38.487 -0.010 0.000 1.204 185 N HN -0.125 nan 8.380 nan 0.000 0.565 186 A N -0.054 122.771 122.820 0.008 0.000 1.869 186 A HA -0.123 4.205 4.320 0.014 0.000 0.218 186 A C 2.096 179.689 177.584 0.014 0.000 1.203 186 A CA 2.484 54.529 52.037 0.013 0.000 0.638 186 A CB -1.956 17.055 19.000 0.018 0.000 0.831 186 A HN 0.827 nan 8.150 nan 0.000 0.450 187 G N -0.853 107.956 108.800 0.016 0.000 2.476 187 G HA2 -0.048 3.921 3.960 0.014 0.000 0.218 187 G HA3 -0.048 3.921 3.960 0.014 0.000 0.218 187 G C 1.740 176.626 174.900 -0.024 0.000 1.164 187 G CA 1.716 46.825 45.100 0.016 0.000 0.768 187 G HN 0.976 nan 8.290 nan 0.000 0.560 188 A N 0.468 123.252 122.820 -0.061 0.000 1.969 188 A HA 0.057 4.386 4.320 0.014 0.000 0.218 188 A C 2.309 179.847 177.584 -0.078 0.000 1.169 188 A CA 1.830 53.800 52.037 -0.111 0.000 0.635 188 A CB -0.245 18.705 19.000 -0.084 0.000 0.810 188 A HN 0.411 nan 8.150 nan 0.000 0.445 189 K N -0.250 120.129 120.400 -0.034 0.000 2.062 189 K HA 0.044 4.372 4.320 0.014 0.000 0.205 189 K C 2.339 178.943 176.600 0.007 0.000 1.051 189 K CA 0.922 57.198 56.287 -0.017 0.000 0.941 189 K CB -0.301 32.196 32.500 -0.004 0.000 0.719 189 K HN 0.402 nan 8.250 nan 0.000 0.440 190 A N 1.514 124.363 122.820 0.049 0.000 1.883 190 A HA -0.134 4.194 4.320 0.014 0.000 0.217 190 A C 2.422 180.085 177.584 0.132 0.000 1.186 190 A CA 2.104 54.234 52.037 0.155 0.000 0.624 190 A CB -1.266 17.876 19.000 0.237 0.000 0.822 190 A HN 0.431 nan 8.150 nan 0.000 0.444 191 G N -0.513 108.237 108.800 -0.083 0.000 2.404 191 G HA2 -0.074 3.895 3.960 0.014 0.000 0.215 191 G HA3 -0.074 3.895 3.960 0.014 0.000 0.215 191 G C 1.478 176.195 174.900 -0.305 0.000 1.174 191 G CA 1.084 45.904 45.100 -0.465 0.000 0.780 191 G HN 0.480 nan 8.290 nan 0.000 0.537 192 L N 1.263 122.382 121.223 -0.174 0.000 2.046 192 L HA -0.027 4.321 4.340 0.014 0.000 0.208 192 L C 2.895 179.722 176.870 -0.072 0.000 1.077 192 L CA 2.542 57.315 54.840 -0.113 0.000 0.747 192 L CB -1.047 40.970 42.059 -0.071 0.000 0.896 192 L HN 0.203 nan 8.230 nan 0.000 0.432 193 T N -0.455 114.079 114.554 -0.034 0.000 2.607 193 T HA -0.280 4.078 4.350 0.014 0.000 0.267 193 T C 1.668 176.363 174.700 -0.008 0.000 1.049 193 T CA 2.072 64.171 62.100 -0.002 0.000 1.162 193 T CB -0.750 68.145 68.868 0.045 0.000 0.863 193 T HN 0.400 nan 8.240 nan 0.000 0.424 194 F N 1.444 121.326 119.950 -0.114 0.000 2.120 194 F HA -0.151 4.383 4.527 0.013 0.000 0.300 194 F C 2.016 177.724 175.800 -0.153 0.000 1.095 194 F CA 1.009 58.934 58.000 -0.125 0.000 1.249 194 F CB -0.403 38.430 39.000 -0.278 0.000 0.995 194 F HN 0.046 nan 8.300 nan 0.000 0.480 195 L N -0.135 121.053 121.223 -0.059 0.000 2.005 195 L HA -0.128 4.220 4.340 0.014 0.000 0.207 195 L C 2.303 179.124 176.870 -0.082 0.000 1.072 195 L CA 1.693 56.490 54.840 -0.071 0.000 0.744 195 L CB -1.216 40.799 42.059 -0.074 0.000 0.895 195 L HN 0.054 nan 8.230 nan 0.000 0.433 196 V N 0.359 120.228 119.914 -0.075 0.000 2.252 196 V HA -0.344 3.784 4.120 0.014 0.000 0.249 196 V C 2.329 178.378 176.094 -0.076 0.000 1.056 196 V CA 2.113 64.376 62.300 -0.062 0.000 1.022 196 V CB -0.946 30.848 31.823 -0.049 0.000 0.641 196 V HN 0.455 nan 8.190 nan 0.000 0.445 197 D N -0.121 120.210 120.400 -0.115 0.000 2.228 197 D HA -0.166 4.482 4.640 0.014 0.000 0.203 197 D C 2.083 178.318 176.300 -0.108 0.000 0.988 197 D CA 1.133 55.057 54.000 -0.127 0.000 0.864 197 D CB -0.251 40.434 40.800 -0.191 0.000 0.928 197 D HN 0.372 nan 8.370 nan 0.000 0.469 198 L N 0.250 121.389 121.223 -0.141 0.000 2.093 198 L HA -0.109 4.239 4.340 0.014 0.000 0.208 198 L C 2.450 179.362 176.870 0.071 0.000 1.085 198 L CA 0.703 55.532 54.840 -0.019 0.000 0.755 198 L CB -0.185 41.870 42.059 -0.006 0.000 0.904 198 L HN 0.040 nan 8.230 nan 0.000 0.435 199 I N -0.507 120.067 120.570 0.006 0.000 2.353 199 I HA -0.247 3.931 4.170 0.014 0.000 0.248 199 I C 2.399 178.506 176.117 -0.018 0.000 1.119 199 I CA 1.093 62.390 61.300 -0.004 0.000 1.417 199 I CB -0.264 37.720 38.000 -0.027 0.000 1.078 199 I HN 0.194 nan 8.210 nan 0.000 0.421 200 K N 1.070 121.456 120.400 -0.023 0.000 2.147 200 K HA -0.137 4.191 4.320 0.014 0.000 0.205 200 K C 1.185 177.761 176.600 -0.041 0.000 1.049 200 K CA 1.461 57.730 56.287 -0.030 0.000 0.936 200 K CB -0.304 32.179 32.500 -0.029 0.000 0.722 200 K HN 0.482 nan 8.250 nan 0.000 0.446 201 N N 0.785 119.466 118.700 -0.032 0.000 2.370 201 N HA 0.033 4.781 4.740 0.014 0.000 0.198 201 N C -0.710 174.621 175.510 -0.298 0.000 1.156 201 N CA -0.050 52.935 53.050 -0.109 0.000 0.839 201 N CB 0.318 38.817 38.487 0.020 0.000 0.989 201 N HN 0.043 nan 8.380 nan 0.000 0.468 202 K N -0.724 119.576 120.400 -0.167 0.000 3.160 202 K HA -0.245 4.083 4.320 0.014 0.000 0.280 202 K C -0.348 176.140 176.600 -0.186 0.000 1.154 202 K CA 0.632 56.825 56.287 -0.157 0.000 0.822 202 K CB -1.831 30.580 32.500 -0.149 0.000 1.239 202 K HN 0.561 nan 8.250 nan 0.000 0.489 203 H N -0.791 118.284 119.070 0.008 0.000 2.525 203 H HA 0.262 4.826 4.556 0.013 0.000 0.275 203 H C 0.768 176.122 175.328 0.044 0.000 0.984 203 H CA 0.700 56.767 56.048 0.033 0.000 1.264 203 H CB 0.329 30.118 29.762 0.044 0.000 1.432 203 H HN 0.128 nan 8.280 nan 0.000 0.549 204 M N 0.011 119.681 119.600 0.116 0.000 2.531 204 M HA 0.256 4.744 4.480 0.014 0.000 0.286 204 M C -1.179 175.122 176.300 0.002 0.000 1.232 204 M CA -0.507 54.828 55.300 0.059 0.000 0.877 204 M CB 2.950 35.581 32.600 0.051 0.000 1.726 204 M HN 0.098 nan 8.290 nan 0.000 0.463 205 N N 0.012 118.699 118.700 -0.021 0.000 2.399 205 N HA 0.514 5.263 4.740 0.014 0.000 0.295 205 N C 0.287 175.761 175.510 -0.059 0.000 1.048 205 N CA -0.407 52.623 53.050 -0.034 0.000 0.886 205 N CB 2.011 40.483 38.487 -0.024 0.000 1.185 205 N HN 0.758 nan 8.380 nan 0.000 0.487 206 A N 1.050 123.840 122.820 -0.051 0.000 2.119 206 A HA -0.129 4.199 4.320 0.014 0.000 0.216 206 A C 1.346 178.896 177.584 -0.056 0.000 1.152 206 A CA 0.955 52.957 52.037 -0.059 0.000 0.708 206 A CB -0.163 18.811 19.000 -0.043 0.000 0.805 206 A HN 0.846 nan 8.150 nan 0.000 0.460 207 D N -1.135 119.238 120.400 -0.045 0.000 2.349 207 D HA -0.006 4.642 4.640 0.014 0.000 0.214 207 D C -0.102 176.173 176.300 -0.042 0.000 1.063 207 D CA 0.284 54.262 54.000 -0.036 0.000 0.847 207 D CB -0.836 39.951 40.800 -0.023 0.000 0.933 207 D HN 0.104 nan 8.370 nan 0.000 0.513 208 T N 2.542 117.060 114.554 -0.059 0.000 2.831 208 T HA 0.193 4.551 4.350 0.014 0.000 0.291 208 T C -0.094 174.562 174.700 -0.074 0.000 0.981 208 T CA 0.171 62.235 62.100 -0.061 0.000 1.174 208 T CB 0.634 69.454 68.868 -0.081 0.000 0.929 208 T HN 0.377 nan 8.240 nan 0.000 0.532 209 D N 1.388 121.764 120.400 -0.040 0.000 2.506 209 D HA 0.196 4.844 4.640 0.014 0.000 0.254 209 D C 0.981 177.281 176.300 -0.000 0.000 1.089 209 D CA -1.056 52.927 54.000 -0.028 0.000 1.050 209 D CB 0.239 41.044 40.800 0.009 0.000 1.221 209 D HN 0.343 nan 8.370 nan 0.000 0.589 210 Y N 0.074 120.306 120.300 -0.113 0.000 2.114 210 Y HA -0.278 4.279 4.550 0.012 0.000 0.282 210 Y C 2.625 178.536 175.900 0.019 0.000 1.165 210 Y CA 2.605 60.666 58.100 -0.066 0.000 1.148 210 Y CB -0.285 38.147 38.460 -0.046 0.000 0.972 210 Y HN 0.394 nan 8.280 nan 0.000 0.504 211 S N -0.153 115.670 115.700 0.205 0.000 2.356 211 S HA -0.184 4.294 4.470 0.014 0.000 0.223 211 S C 2.003 176.635 174.600 0.053 0.000 1.032 211 S CA 1.671 59.955 58.200 0.139 0.000 1.005 211 S CB -0.607 62.669 63.200 0.127 0.000 0.867 211 S HN 0.502 nan 8.310 nan 0.000 0.449 212 I N 1.605 122.197 120.570 0.036 0.000 2.142 212 I HA -0.192 3.986 4.170 0.014 0.000 0.240 212 I C 2.834 178.963 176.117 0.020 0.000 1.078 212 I CA 1.211 62.526 61.300 0.024 0.000 1.343 212 I CB -0.686 37.322 38.000 0.014 0.000 1.046 212 I HN 0.371 nan 8.210 nan 0.000 0.405 213 A N 0.416 123.234 122.820 -0.004 0.000 1.883 213 A HA -0.302 4.026 4.320 0.014 0.000 0.217 213 A C 2.337 179.933 177.584 0.021 0.000 1.186 213 A CA 2.232 54.276 52.037 0.011 0.000 0.624 213 A CB -0.770 18.219 19.000 -0.019 0.000 0.822 213 A HN 0.548 nan 8.150 nan 0.000 0.444 214 E N -0.272 119.888 120.200 -0.067 0.000 2.072 214 E HA -0.093 4.265 4.350 0.014 0.000 0.191 214 E C 2.136 178.772 176.600 0.060 0.000 0.985 214 E CA 1.004 57.385 56.400 -0.032 0.000 0.801 214 E CB -0.273 29.359 29.700 -0.113 0.000 0.750 214 E HN 0.524 nan 8.360 nan 0.000 0.452 215 A N 1.369 124.217 122.820 0.047 0.000 1.877 215 A HA -0.116 4.212 4.320 0.014 0.000 0.216 215 A C 2.426 180.041 177.584 0.052 0.000 1.186 215 A CA 1.913 53.980 52.037 0.050 0.000 0.620 215 A CB -0.874 18.151 19.000 0.042 0.000 0.822 215 A HN 0.430 nan 8.150 nan 0.000 0.443 216 A N -1.263 121.595 122.820 0.063 0.000 1.858 216 A HA -0.089 4.239 4.320 0.014 0.000 0.216 216 A C 2.095 179.722 177.584 0.070 0.000 1.190 216 A CA 1.693 53.768 52.037 0.063 0.000 0.617 216 A CB -0.794 18.253 19.000 0.079 0.000 0.827 216 A HN 0.667 nan 8.150 nan 0.000 0.443 217 F N 1.196 121.146 119.950 0.000 0.000 2.234 217 F HA -0.122 4.412 4.527 0.012 0.000 0.299 217 F C 1.905 177.695 175.800 -0.016 0.000 1.087 217 F CA 1.902 59.901 58.000 -0.002 0.000 1.340 217 F CB -0.295 38.699 39.000 -0.009 0.000 1.031 217 F HN 0.324 nan 8.300 nan 0.000 0.500 218 N N -0.475 118.260 118.700 0.059 0.000 2.446 218 N HA -0.071 4.677 4.740 0.014 0.000 0.179 218 N C 1.279 176.750 175.510 -0.065 0.000 1.054 218 N CA 0.255 53.300 53.050 -0.008 0.000 0.905 218 N CB -0.005 38.519 38.487 0.061 0.000 0.973 218 N HN 0.261 nan 8.380 nan 0.000 0.448 219 K N 0.390 120.754 120.400 -0.060 0.000 2.444 219 K HA 0.073 4.401 4.320 0.014 0.000 0.193 219 K C 0.555 177.096 176.600 -0.097 0.000 1.024 219 K CA 0.098 56.352 56.287 -0.055 0.000 1.077 219 K CB 0.571 33.057 32.500 -0.024 0.000 0.833 219 K HN 0.186 nan 8.250 nan 0.000 0.517 220 G N 2.243 110.933 108.800 -0.184 0.000 2.248 220 G HA2 -0.252 3.716 3.960 0.014 0.000 0.263 220 G HA3 -0.252 3.716 3.960 0.014 0.000 0.263 220 G C 0.201 175.012 174.900 -0.148 0.000 1.082 220 G CA 0.281 45.243 45.100 -0.230 0.000 0.863 220 G HN 0.440 nan 8.290 nan 0.000 0.495 221 E N -1.233 118.900 120.200 -0.111 0.000 2.340 221 E HA 0.134 4.492 4.350 0.014 0.000 0.198 221 E C 0.941 177.539 176.600 -0.002 0.000 0.961 221 E CA 0.704 57.081 56.400 -0.039 0.000 0.905 221 E CB 0.728 30.424 29.700 -0.007 0.000 0.884 221 E HN 0.295 nan 8.360 nan 0.000 0.491 222 T N -0.687 113.875 114.554 0.013 0.000 2.824 222 T HA 0.449 4.807 4.350 0.014 0.000 0.282 222 T C 0.633 175.436 174.700 0.171 0.000 0.993 222 T CA -0.108 62.065 62.100 0.122 0.000 0.967 222 T CB 1.566 70.560 68.868 0.211 0.000 0.960 222 T HN 0.058 nan 8.240 nan 0.000 0.441 223 A N 5.269 128.199 122.820 0.182 0.000 1.933 223 A HA 0.196 4.524 4.320 0.014 0.000 0.218 223 A C 0.901 178.758 177.584 0.455 0.000 1.175 223 A CA 1.235 53.412 52.037 0.234 0.000 0.628 223 A CB -0.277 18.823 19.000 0.166 0.000 0.814 223 A HN 0.768 nan 8.150 nan 0.000 0.444 224 M N -2.960 116.874 119.600 0.391 0.000 2.667 224 M HA 0.563 5.052 4.480 0.014 0.000 0.286 224 M C -0.456 175.930 176.300 0.143 0.000 1.270 224 M CA -0.330 55.135 55.300 0.275 0.000 0.826 224 M CB 2.489 35.162 32.600 0.122 0.000 1.743 224 M HN 0.102 nan 8.290 nan 0.000 0.460 225 T N 0.337 114.826 114.554 -0.108 0.000 2.749 225 T HA 0.720 5.078 4.350 0.014 0.000 0.310 225 T C -2.145 172.476 174.700 -0.132 0.000 1.496 225 T CA -0.595 61.449 62.100 -0.094 0.000 1.006 225 T CB 1.381 70.072 68.868 -0.295 0.000 1.457 225 T HN 0.592 nan 8.240 nan 0.000 0.497 226 I N 3.251 123.810 120.570 -0.018 0.000 2.465 226 I HA 0.628 4.806 4.170 0.014 0.000 0.291 226 I C -0.254 175.907 176.117 0.074 0.000 1.014 226 I CA -0.758 60.506 61.300 -0.060 0.000 1.093 226 I CB 2.001 39.877 38.000 -0.206 0.000 1.267 226 I HN 0.601 nan 8.210 nan 0.000 0.431 227 N N 2.545 121.206 118.700 -0.065 0.000 3.356 227 N HA 0.461 5.209 4.740 0.014 0.000 0.246 227 N C -1.055 174.190 175.510 -0.441 0.000 1.480 227 N CA -0.322 52.655 53.050 -0.121 0.000 0.877 227 N CB 1.861 40.316 38.487 -0.055 0.000 1.431 227 N HN 0.681 nan 8.380 nan 0.000 0.500 228 G N -0.069 108.040 108.800 -1.153 0.000 2.552 228 G HA2 0.490 4.458 3.960 0.014 0.000 0.318 228 G HA3 0.490 4.458 3.960 0.014 0.000 0.318 228 G C -1.911 171.981 174.900 -1.680 0.000 1.240 228 G CA -1.130 42.992 45.100 -1.629 0.000 1.002 228 G HN 0.383 nan 8.290 nan 0.000 0.493 229 P HA -0.119 nan 4.420 nan 0.000 0.217 229 P C 1.333 177.805 177.300 -1.380 0.000 1.148 229 P CA 1.610 63.430 63.100 -2.133 0.000 0.828 229 P CB -0.001 30.951 31.700 -1.246 0.000 0.783 230 W N -0.624 120.346 121.300 -0.550 0.000 2.538 230 W HA 0.141 4.808 4.660 0.011 0.000 0.254 230 W C 1.478 177.906 176.519 -0.152 0.000 1.249 230 W CA 0.829 58.014 57.345 -0.267 0.000 1.253 230 W CB -1.613 27.767 29.460 -0.135 0.000 1.130 230 W HN -0.118 nan 8.180 nan 0.000 0.618 231 A N -0.817 121.746 122.820 -0.428 0.000 2.343 231 A HA 0.194 4.523 4.320 0.014 0.000 0.223 231 A C 1.354 178.952 177.584 0.023 0.000 1.214 231 A CA 0.004 52.005 52.037 -0.061 0.000 0.900 231 A CB -1.001 17.959 19.000 -0.067 0.000 0.942 231 A HN 0.322 nan 8.150 nan 0.000 0.507 232 W N 1.580 122.818 121.300 -0.103 0.000 2.342 232 W HA -0.188 4.480 4.660 0.012 0.000 0.297 232 W C 2.627 179.137 176.519 -0.015 0.000 1.213 232 W CA 1.190 58.484 57.345 -0.085 0.000 1.251 232 W CB -1.457 28.025 29.460 0.037 0.000 1.136 232 W HN 0.561 nan 8.180 nan 0.000 0.526 233 S N 0.467 116.306 115.700 0.231 0.000 2.368 233 S HA -0.212 4.266 4.470 0.014 0.000 0.225 233 S C 1.672 176.347 174.600 0.124 0.000 1.030 233 S CA 1.389 59.691 58.200 0.170 0.000 0.999 233 S CB -0.952 62.329 63.200 0.135 0.000 0.844 233 S HN 0.270 nan 8.310 nan 0.000 0.459 234 N N 2.095 120.860 118.700 0.108 0.000 2.104 234 N HA -0.037 4.711 4.740 0.014 0.000 0.190 234 N C 1.888 177.436 175.510 0.063 0.000 1.024 234 N CA 1.839 54.941 53.050 0.087 0.000 0.853 234 N CB -0.479 38.066 38.487 0.097 0.000 1.008 234 N HN 0.527 nan 8.380 nan 0.000 0.424 235 I N 1.420 122.003 120.570 0.022 0.000 2.315 235 I HA -0.199 3.979 4.170 0.014 0.000 0.248 235 I C 1.616 177.770 176.117 0.062 0.000 1.117 235 I CA 0.979 62.254 61.300 -0.042 0.000 1.404 235 I CB -0.322 37.439 38.000 -0.398 0.000 1.071 235 I HN -0.030 nan 8.210 nan 0.000 0.419 236 D N 0.703 121.183 120.400 0.132 0.000 2.149 236 D HA -0.141 4.507 4.640 0.014 0.000 0.198 236 D C 2.132 178.498 176.300 0.110 0.000 0.990 236 D CA 1.630 55.738 54.000 0.180 0.000 0.839 236 D CB -0.168 40.737 40.800 0.176 0.000 0.948 236 D HN 0.321 nan 8.370 nan 0.000 0.460 237 T N 0.217 114.822 114.554 0.085 0.000 3.014 237 T HA -0.070 4.288 4.350 0.014 0.000 0.263 237 T C 2.110 176.839 174.700 0.049 0.000 1.078 237 T CA 1.037 63.174 62.100 0.062 0.000 1.135 237 T CB 0.022 68.925 68.868 0.058 0.000 0.895 237 T HN 0.183 nan 8.240 nan 0.000 0.480 238 S N 0.888 116.616 115.700 0.048 0.000 2.447 238 S HA 0.016 4.495 4.470 0.014 0.000 0.233 238 S C 0.773 175.385 174.600 0.019 0.000 1.006 238 S CA 0.450 58.666 58.200 0.028 0.000 0.957 238 S CB -0.296 62.916 63.200 0.020 0.000 0.773 238 S HN 0.318 nan 8.310 nan 0.000 0.507 239 K N -0.038 120.383 120.400 0.035 0.000 3.241 239 K HA -0.053 4.275 4.320 0.014 0.000 0.270 239 K C -1.217 175.389 176.600 0.010 0.000 1.118 239 K CA 0.566 56.867 56.287 0.025 0.000 0.792 239 K CB -2.217 30.288 32.500 0.009 0.000 1.283 239 K HN 0.357 nan 8.250 nan 0.000 0.480 240 V N 0.643 120.578 119.914 0.035 0.000 2.715 240 V HA 0.428 4.557 4.120 0.014 0.000 0.310 240 V C 0.128 176.276 176.094 0.090 0.000 1.054 240 V CA -1.007 61.297 62.300 0.007 0.000 0.928 240 V CB 2.019 33.807 31.823 -0.058 0.000 1.007 240 V HN 0.343 nan 8.190 nan 0.000 0.437 241 N N 3.078 121.794 118.700 0.028 0.000 2.527 241 N HA 0.299 5.048 4.740 0.014 0.000 0.236 241 N C -0.990 174.525 175.510 0.009 0.000 0.999 241 N CA -0.246 52.802 53.050 -0.004 0.000 0.935 241 N CB 0.538 38.989 38.487 -0.059 0.000 1.132 241 N HN 0.651 nan 8.380 nan 0.000 0.511 242 Y N 0.699 120.920 120.300 -0.131 0.000 2.631 242 Y HA 0.920 5.478 4.550 0.013 0.000 0.328 242 Y C 0.280 175.945 175.900 -0.392 0.000 1.118 242 Y CA -1.416 56.568 58.100 -0.193 0.000 1.206 242 Y CB 0.743 39.205 38.460 0.004 0.000 1.337 242 Y HN 0.284 nan 8.280 nan 0.000 0.515 243 G N -0.120 108.374 108.800 -0.509 0.000 2.696 243 G HA2 0.579 4.547 3.960 0.014 0.000 0.295 243 G HA3 0.579 4.547 3.960 0.014 0.000 0.295 243 G C -2.305 172.477 174.900 -0.197 0.000 1.398 243 G CA -1.001 43.750 45.100 -0.582 0.000 0.920 243 G HN 0.683 nan 8.290 nan 0.000 0.492 244 V N 0.082 119.954 119.914 -0.070 0.000 2.680 244 V HA 0.890 5.018 4.120 0.014 0.000 0.309 244 V C 0.267 176.403 176.094 0.070 0.000 1.052 244 V CA -0.403 61.913 62.300 0.027 0.000 0.908 244 V CB 1.657 33.423 31.823 -0.094 0.000 1.001 244 V HN 1.079 nan 8.190 nan 0.000 0.431 245 T N 1.828 116.418 114.554 0.060 0.000 2.645 245 T HA 0.484 4.842 4.350 0.014 0.000 0.300 245 T C -1.207 173.459 174.700 -0.057 0.000 1.210 245 T CA -0.221 61.876 62.100 -0.005 0.000 1.034 245 T CB 1.823 70.672 68.868 -0.031 0.000 1.537 245 T HN 0.609 nan 8.240 nan 0.000 0.492 246 V N 2.851 122.715 119.914 -0.084 0.000 2.715 246 V HA 0.460 4.588 4.120 0.014 0.000 0.299 246 V C 0.185 176.193 176.094 -0.144 0.000 1.054 246 V CA -0.255 61.986 62.300 -0.098 0.000 1.077 246 V CB 0.092 31.860 31.823 -0.092 0.000 0.972 246 V HN 0.746 nan 8.190 nan 0.000 0.484 247 L N 8.053 129.191 121.223 -0.142 0.000 2.461 247 L HA 0.280 4.628 4.340 0.014 0.000 0.272 247 L C -1.918 174.805 176.870 -0.244 0.000 1.197 247 L CA -1.332 53.384 54.840 -0.206 0.000 0.836 247 L CB 0.171 42.154 42.059 -0.126 0.000 1.105 247 L HN 0.554 nan 8.230 nan 0.000 0.477 248 P HA 0.042 nan 4.420 nan 0.000 0.269 248 P C -0.540 176.680 177.300 -0.134 0.000 1.217 248 P CA -0.327 62.523 63.100 -0.417 0.000 0.783 248 P CB 0.425 31.619 31.700 -0.844 0.000 0.898 249 T N -1.460 113.085 114.554 -0.014 0.000 2.902 249 T HA 0.610 4.968 4.350 0.014 0.000 0.280 249 T C -0.909 173.953 174.700 0.269 0.000 0.992 249 T CA -0.439 61.722 62.100 0.101 0.000 1.015 249 T CB 0.432 69.309 68.868 0.015 0.000 1.044 249 T HN 0.183 nan 8.240 nan 0.000 0.520 250 F N 1.139 121.098 119.950 0.016 0.000 2.539 250 F HA 0.500 5.035 4.527 0.014 0.000 0.318 250 F C 0.328 176.067 175.800 -0.101 0.000 1.135 250 F CA -1.368 56.580 58.000 -0.087 0.000 0.915 250 F CB 1.461 40.337 39.000 -0.207 0.000 1.176 250 F HN 0.894 nan 8.300 nan 0.000 0.440 251 K N 4.389 124.341 120.400 -0.746 0.000 3.071 251 K HA -0.198 4.130 4.320 0.014 0.000 0.262 251 K C 0.919 177.361 176.600 -0.263 0.000 0.977 251 K CA 0.939 56.883 56.287 -0.570 0.000 0.721 251 K CB -1.595 30.478 32.500 -0.711 0.000 1.293 251 K HN 1.389 nan 8.250 nan 0.000 0.475 252 G N -0.471 108.229 108.800 -0.167 0.000 2.184 252 G HA2 -0.356 3.612 3.960 0.014 0.000 0.264 252 G HA3 -0.356 3.612 3.960 0.014 0.000 0.264 252 G C -0.115 174.749 174.900 -0.060 0.000 0.975 252 G CA 0.868 45.912 45.100 -0.094 0.000 0.642 252 G HN 0.470 nan 8.290 nan 0.000 0.536 253 Q N 0.118 119.892 119.800 -0.044 0.000 2.345 253 Q HA 0.549 4.897 4.340 0.014 0.000 0.268 253 Q C -2.694 173.320 176.000 0.024 0.000 1.054 253 Q CA -2.294 53.501 55.803 -0.013 0.000 0.835 253 Q CB 2.173 30.904 28.738 -0.012 0.000 1.339 253 Q HN 0.109 nan 8.270 nan 0.000 0.447 254 P HA -0.021 nan 4.420 nan 0.000 0.266 254 P C -0.781 176.531 177.300 0.020 0.000 1.195 254 P CA 0.216 63.317 63.100 0.003 0.000 0.768 254 P CB 0.676 32.359 31.700 -0.027 0.000 0.838 255 S N 2.185 117.913 115.700 0.046 0.000 2.568 255 S HA 0.072 4.550 4.470 0.014 0.000 0.282 255 S C 0.467 175.050 174.600 -0.029 0.000 1.338 255 S CA 0.104 58.336 58.200 0.053 0.000 1.045 255 S CB -0.036 63.245 63.200 0.135 0.000 0.873 255 S HN 0.306 nan 8.310 nan 0.000 0.516 256 K N 3.288 123.628 120.400 -0.100 0.000 2.499 256 K HA 0.334 4.662 4.320 0.014 0.000 0.215 256 K C -2.811 173.730 176.600 -0.098 0.000 1.041 256 K CA -2.119 54.104 56.287 -0.106 0.000 1.031 256 K CB 0.490 32.911 32.500 -0.131 0.000 1.479 256 K HN 0.255 nan 8.250 nan 0.000 0.518 257 P HA -0.051 nan 4.420 nan 0.000 0.267 257 P C -0.663 176.730 177.300 0.155 0.000 1.200 257 P CA -0.010 63.135 63.100 0.075 0.000 0.772 257 P CB 0.361 32.102 31.700 0.068 0.000 0.855 258 F N 1.261 121.378 119.950 0.278 0.000 2.429 258 F HA 0.156 4.691 4.527 0.013 0.000 0.348 258 F C 0.461 176.377 175.800 0.194 0.000 1.109 258 F CA -0.054 58.087 58.000 0.236 0.000 1.232 258 F CB 0.439 39.541 39.000 0.170 0.000 1.157 258 F HN -0.044 nan 8.300 nan 0.000 0.564 259 V N 3.006 123.193 119.914 0.455 0.000 2.394 259 V HA 0.654 4.782 4.120 0.014 0.000 0.282 259 V C 0.355 176.660 176.094 0.353 0.000 1.031 259 V CA -0.752 61.741 62.300 0.321 0.000 0.881 259 V CB 1.146 33.140 31.823 0.285 0.000 0.982 259 V HN 0.869 nan 8.190 nan 0.000 0.451 260 G N 3.157 112.095 108.800 0.230 0.000 2.415 260 G HA2 0.621 4.589 3.960 0.014 0.000 0.327 260 G HA3 0.621 4.589 3.960 0.014 0.000 0.327 260 G C -1.198 173.598 174.900 -0.174 0.000 1.182 260 G CA -0.475 44.647 45.100 0.036 0.000 0.924 260 G HN 0.554 nan 8.290 nan 0.000 0.470 261 V N 3.562 123.363 119.914 -0.189 0.000 2.376 261 V HA 0.247 4.376 4.120 0.014 0.000 0.287 261 V C -0.068 175.884 176.094 -0.236 0.000 1.015 261 V CA -0.857 61.310 62.300 -0.222 0.000 0.834 261 V CB 1.282 32.916 31.823 -0.315 0.000 1.001 261 V HN 0.759 nan 8.190 nan 0.000 0.428 262 L N 5.586 126.693 121.223 -0.193 0.000 2.534 262 L HA 0.405 4.753 4.340 0.014 0.000 0.271 262 L C 0.304 177.114 176.870 -0.099 0.000 1.178 262 L CA 1.324 56.092 54.840 -0.120 0.000 0.907 262 L CB 0.455 42.509 42.059 -0.009 0.000 1.164 262 L HN 0.726 nan 8.230 nan 0.000 0.482 263 S N 3.376 118.971 115.700 -0.174 0.000 2.634 263 S HA 0.910 5.389 4.470 0.014 0.000 0.296 263 S C -0.756 173.727 174.600 -0.196 0.000 1.104 263 S CA -0.343 57.725 58.200 -0.219 0.000 0.920 263 S CB 1.839 64.781 63.200 -0.431 0.000 1.111 263 S HN 0.924 nan 8.310 nan 0.000 0.493 264 A N 1.122 123.852 122.820 -0.149 0.000 2.310 264 A HA 0.755 5.083 4.320 0.014 0.000 0.304 264 A C 0.126 177.791 177.584 0.136 0.000 1.231 264 A CA -0.589 51.274 52.037 -0.289 0.000 0.799 264 A CB 0.363 18.996 19.000 -0.612 0.000 1.162 264 A HN 0.890 nan 8.150 nan 0.000 0.486 265 G N 1.300 110.226 108.800 0.211 0.000 2.417 265 G HA2 0.585 4.553 3.960 0.014 0.000 0.334 265 G HA3 0.585 4.553 3.960 0.014 0.000 0.334 265 G C -0.471 174.439 174.900 0.016 0.000 1.150 265 G CA -0.652 44.541 45.100 0.155 0.000 0.923 265 G HN 0.679 nan 8.290 nan 0.000 0.485 266 I N 1.692 122.290 120.570 0.047 0.000 2.353 266 I HA 0.120 4.298 4.170 0.014 0.000 0.293 266 I C 0.198 176.319 176.117 0.007 0.000 0.992 266 I CA -0.921 60.398 61.300 0.032 0.000 1.268 266 I CB 1.428 39.471 38.000 0.072 0.000 1.387 266 I HN 0.345 nan 8.210 nan 0.000 0.478 267 N N 4.161 122.865 118.700 0.007 0.000 2.492 267 N HA 0.053 4.801 4.740 0.014 0.000 0.262 267 N C 0.750 176.243 175.510 -0.028 0.000 1.202 267 N CA 0.222 53.280 53.050 0.013 0.000 0.926 267 N CB 1.642 40.115 38.487 -0.023 0.000 1.078 267 N HN 0.790 nan 8.380 nan 0.000 0.454 268 A N 3.599 126.391 122.820 -0.047 0.000 2.067 268 A HA -0.021 4.308 4.320 0.014 0.000 0.219 268 A C 1.877 179.425 177.584 -0.061 0.000 1.158 268 A CA 1.645 53.653 52.037 -0.048 0.000 0.661 268 A CB -0.363 18.604 19.000 -0.056 0.000 0.801 268 A HN 0.748 nan 8.150 nan 0.000 0.452 269 A N -0.660 122.107 122.820 -0.089 0.000 2.123 269 A HA 0.261 4.590 4.320 0.014 0.000 0.214 269 A C 1.517 179.055 177.584 -0.076 0.000 1.152 269 A CA 0.779 52.761 52.037 -0.092 0.000 0.728 269 A CB -0.574 18.348 19.000 -0.131 0.000 0.814 269 A HN 0.514 nan 8.150 nan 0.000 0.464 270 S N 1.075 116.734 115.700 -0.069 0.000 2.546 270 S HA 0.173 4.651 4.470 0.014 0.000 0.290 270 S C -1.157 173.420 174.600 -0.038 0.000 1.290 270 S CA -0.484 57.681 58.200 -0.057 0.000 1.069 270 S CB 0.688 63.859 63.200 -0.048 0.000 0.846 270 S HN 0.338 nan 8.310 nan 0.000 0.495 271 P HA 0.166 nan 4.420 nan 0.000 0.261 271 P C -0.332 176.961 177.300 -0.012 0.000 1.268 271 P CA 0.088 63.174 63.100 -0.023 0.000 0.833 271 P CB 0.089 31.773 31.700 -0.026 0.000 1.231 272 N N 0.516 119.208 118.700 -0.013 0.000 2.458 272 N HA 0.120 4.868 4.740 0.014 0.000 0.274 272 N C 1.051 176.568 175.510 0.012 0.000 1.242 272 N CA -0.189 52.861 53.050 0.000 0.000 0.904 272 N CB 0.444 38.924 38.487 -0.011 0.000 1.206 272 N HN 0.186 nan 8.380 nan 0.000 0.510 273 K N 0.876 121.285 120.400 0.015 0.000 2.063 273 K HA -0.167 4.161 4.320 0.014 0.000 0.208 273 K C 1.134 177.763 176.600 0.048 0.000 1.048 273 K CA 1.412 57.717 56.287 0.030 0.000 0.928 273 K CB 0.274 32.790 32.500 0.026 0.000 0.713 273 K HN 0.107 nan 8.250 nan 0.000 0.442 274 E N 1.100 121.329 120.200 0.048 0.000 2.031 274 E HA -0.147 4.212 4.350 0.014 0.000 0.193 274 E C 2.006 178.661 176.600 0.093 0.000 0.994 274 E CA 0.992 57.429 56.400 0.063 0.000 0.800 274 E CB -0.367 29.367 29.700 0.056 0.000 0.752 274 E HN 0.147 nan 8.360 nan 0.000 0.447 275 L N 0.482 121.769 121.223 0.106 0.000 2.013 275 L HA -0.272 4.077 4.340 0.014 0.000 0.212 275 L C 2.420 179.355 176.870 0.109 0.000 1.073 275 L CA 1.513 56.462 54.840 0.180 0.000 0.753 275 L CB -0.628 41.531 42.059 0.167 0.000 0.890 275 L HN 0.177 nan 8.230 nan 0.000 0.432 276 A N 0.031 122.873 122.820 0.037 0.000 1.908 276 A HA -0.290 4.038 4.320 0.014 0.000 0.218 276 A C 2.381 179.993 177.584 0.046 0.000 1.181 276 A CA 2.226 54.271 52.037 0.014 0.000 0.627 276 A CB -0.536 18.474 19.000 0.017 0.000 0.818 276 A HN 0.426 nan 8.150 nan 0.000 0.445 277 K N -0.349 120.083 120.400 0.054 0.000 2.097 277 K HA -0.195 4.133 4.320 0.014 0.000 0.205 277 K C 1.932 178.517 176.600 -0.025 0.000 1.050 277 K CA 1.732 58.023 56.287 0.008 0.000 0.938 277 K CB -0.117 32.419 32.500 0.060 0.000 0.718 277 K HN 0.402 nan 8.250 nan 0.000 0.442 278 E N 0.178 120.433 120.200 0.091 0.000 2.072 278 E HA -0.170 4.188 4.350 0.014 0.000 0.190 278 E C 1.666 178.420 176.600 0.257 0.000 0.982 278 E CA 1.180 57.697 56.400 0.194 0.000 0.803 278 E CB -0.381 29.508 29.700 0.315 0.000 0.755 278 E HN 0.382 nan 8.360 nan 0.000 0.453 279 F N 0.545 120.454 119.950 -0.069 0.000 2.102 279 F HA -0.084 4.450 4.527 0.013 0.000 0.298 279 F C 1.763 177.502 175.800 -0.103 0.000 1.105 279 F CA 1.511 59.314 58.000 -0.328 0.000 1.239 279 F CB -0.178 38.319 39.000 -0.838 0.000 0.991 279 F HN 0.049 nan 8.300 nan 0.000 0.474 280 L N -0.184 120.955 121.223 -0.141 0.000 2.023 280 L HA -0.149 4.199 4.340 0.014 0.000 0.205 280 L C 2.430 179.108 176.870 -0.320 0.000 1.073 280 L CA 1.592 56.256 54.840 -0.292 0.000 0.745 280 L CB -0.786 41.028 42.059 -0.409 0.000 0.900 280 L HN 0.109 nan 8.230 nan 0.000 0.435 281 E N -0.004 119.980 120.200 -0.360 0.000 2.152 281 E HA -0.119 4.239 4.350 0.014 0.000 0.192 281 E C 1.202 177.787 176.600 -0.024 0.000 0.983 281 E CA 0.834 57.080 56.400 -0.257 0.000 0.818 281 E CB 0.085 29.471 29.700 -0.524 0.000 0.758 281 E HN 0.497 nan 8.360 nan 0.000 0.467 282 N N -1.160 117.541 118.700 0.001 0.000 2.184 282 N HA 0.049 4.797 4.740 0.014 0.000 0.206 282 N C 0.453 175.839 175.510 -0.206 0.000 1.151 282 N CA 0.312 53.345 53.050 -0.028 0.000 0.878 282 N CB 0.610 39.104 38.487 0.012 0.000 1.014 282 N HN 0.171 nan 8.380 nan 0.000 0.512 283 Y N -0.186 119.999 120.300 -0.191 0.000 2.678 283 Y HA 0.209 4.767 4.550 0.013 0.000 0.274 283 Y C 1.819 177.503 175.900 -0.359 0.000 1.114 283 Y CA -0.183 57.759 58.100 -0.264 0.000 1.274 283 Y CB -0.158 38.082 38.460 -0.367 0.000 1.438 283 Y HN -0.139 nan 8.280 nan 0.000 0.493 284 L N 0.182 121.190 121.223 -0.358 0.000 2.068 284 L HA 0.087 4.435 4.340 0.014 0.000 0.204 284 L C 0.783 177.574 176.870 -0.132 0.000 1.076 284 L CA 1.719 56.398 54.840 -0.269 0.000 0.753 284 L CB -0.530 41.371 42.059 -0.263 0.000 0.910 284 L HN 0.106 nan 8.230 nan 0.000 0.439 285 L N 1.353 122.522 121.223 -0.089 0.000 2.533 285 L HA 0.188 4.536 4.340 0.014 0.000 0.239 285 L C -0.131 176.720 176.870 -0.032 0.000 1.376 285 L CA -0.089 54.739 54.840 -0.019 0.000 1.240 285 L CB -1.311 40.803 42.059 0.090 0.000 1.487 285 L HN 0.385 nan 8.230 nan 0.000 0.419 286 T N -6.108 108.386 114.554 -0.100 0.000 2.864 286 T HA 0.258 4.617 4.350 0.014 0.000 0.299 286 T C 0.573 175.151 174.700 -0.204 0.000 1.166 286 T CA -0.868 61.163 62.100 -0.114 0.000 1.007 286 T CB 2.053 70.845 68.868 -0.127 0.000 1.219 286 T HN 0.013 nan 8.240 nan 0.000 0.506 287 D N 0.759 121.053 120.400 -0.177 0.000 2.149 287 D HA -0.086 4.562 4.640 0.014 0.000 0.198 287 D C 1.611 177.671 176.300 -0.399 0.000 0.990 287 D CA 1.505 55.321 54.000 -0.306 0.000 0.839 287 D CB 0.083 40.874 40.800 -0.016 0.000 0.948 287 D HN 0.735 nan 8.370 nan 0.000 0.460 288 E N 0.415 120.487 120.200 -0.213 0.000 2.072 288 E HA -0.002 4.356 4.350 0.014 0.000 0.190 288 E C 2.208 178.706 176.600 -0.171 0.000 0.982 288 E CA 1.013 57.319 56.400 -0.156 0.000 0.803 288 E CB -0.677 28.971 29.700 -0.086 0.000 0.755 288 E HN 0.273 nan 8.360 nan 0.000 0.453 289 G N 1.251 109.944 108.800 -0.177 0.000 2.453 289 G HA2 -0.238 3.730 3.960 0.014 0.000 0.215 289 G HA3 -0.238 3.730 3.960 0.014 0.000 0.215 289 G C 1.538 176.336 174.900 -0.170 0.000 1.201 289 G CA 0.686 45.701 45.100 -0.142 0.000 0.784 289 G HN 0.154 nan 8.290 nan 0.000 0.545 290 L N 0.405 121.466 121.223 -0.269 0.000 2.189 290 L HA -0.110 4.238 4.340 0.014 0.000 0.214 290 L C 2.757 179.484 176.870 -0.238 0.000 1.097 290 L CA 1.479 56.165 54.840 -0.256 0.000 0.764 290 L CB -0.296 41.557 42.059 -0.342 0.000 0.900 290 L HN 0.419 nan 8.230 nan 0.000 0.436 291 E N 0.271 120.252 120.200 -0.366 0.000 2.072 291 E HA -0.208 4.150 4.350 0.014 0.000 0.190 291 E C 2.268 178.856 176.600 -0.020 0.000 0.982 291 E CA 0.983 57.319 56.400 -0.107 0.000 0.803 291 E CB 0.043 29.690 29.700 -0.088 0.000 0.755 291 E HN 0.449 nan 8.360 nan 0.000 0.453 292 A N 0.635 123.426 122.820 -0.047 0.000 1.883 292 A HA -0.168 4.160 4.320 0.014 0.000 0.217 292 A C 2.382 179.963 177.584 -0.006 0.000 1.186 292 A CA 1.710 53.739 52.037 -0.012 0.000 0.624 292 A CB -0.728 18.268 19.000 -0.006 0.000 0.822 292 A HN 0.230 nan 8.150 nan 0.000 0.444 293 V N 0.384 120.290 119.914 -0.012 0.000 2.323 293 V HA -0.213 3.915 4.120 0.014 0.000 0.244 293 V C 2.316 178.414 176.094 0.008 0.000 1.041 293 V CA 2.165 64.459 62.300 -0.011 0.000 1.025 293 V CB -1.135 30.681 31.823 -0.013 0.000 0.656 293 V HN 0.707 nan 8.190 nan 0.000 0.451 294 N N -0.109 118.615 118.700 0.040 0.000 2.348 294 N HA -0.159 4.590 4.740 0.014 0.000 0.185 294 N C 1.694 177.242 175.510 0.062 0.000 1.019 294 N CA 1.174 54.270 53.050 0.076 0.000 0.880 294 N CB -0.052 38.527 38.487 0.153 0.000 0.965 294 N HN 0.477 nan 8.380 nan 0.000 0.437 295 K N -0.105 120.320 120.400 0.043 0.000 1.975 295 K HA -0.111 4.218 4.320 0.014 0.000 0.210 295 K C 1.523 178.129 176.600 0.009 0.000 1.041 295 K CA 1.416 57.722 56.287 0.033 0.000 0.942 295 K CB -0.406 32.110 32.500 0.025 0.000 0.729 295 K HN 0.134 nan 8.250 nan 0.000 0.439 296 D N 0.729 121.119 120.400 -0.017 0.000 2.157 296 D HA -0.192 4.457 4.640 0.014 0.000 0.191 296 D C 0.075 176.341 176.300 -0.057 0.000 1.004 296 D CA 1.606 55.572 54.000 -0.056 0.000 0.854 296 D CB 0.185 40.925 40.800 -0.101 0.000 0.936 296 D HN -0.138 nan 8.370 nan 0.000 0.446 297 K N -0.585 119.792 120.400 -0.038 0.000 2.656 297 K HA 0.314 4.642 4.320 0.014 0.000 0.253 297 K C -2.810 173.797 176.600 0.012 0.000 1.002 297 K CA -2.140 54.135 56.287 -0.020 0.000 0.880 297 K CB 1.962 34.433 32.500 -0.048 0.000 1.232 297 K HN -0.178 nan 8.250 nan 0.000 0.456 298 P HA -0.075 nan 4.420 nan 0.000 0.263 298 P C 0.156 177.482 177.300 0.044 0.000 1.175 298 P CA 0.247 63.384 63.100 0.061 0.000 0.761 298 P CB 0.756 32.510 31.700 0.090 0.000 0.794 299 L N 1.789 123.050 121.223 0.063 0.000 2.298 299 L HA 0.173 4.521 4.340 0.014 0.000 0.209 299 L C 1.782 178.673 176.870 0.034 0.000 1.084 299 L CA 1.262 56.134 54.840 0.052 0.000 0.816 299 L CB -0.581 41.527 42.059 0.082 0.000 0.967 299 L HN 0.757 nan 8.230 nan 0.000 0.460 300 G N -0.010 108.823 108.800 0.054 0.000 2.826 300 G HA2 -0.155 3.813 3.960 0.014 0.000 0.233 300 G HA3 -0.155 3.813 3.960 0.014 0.000 0.233 300 G C -0.348 174.604 174.900 0.087 0.000 1.296 300 G CA -0.210 44.914 45.100 0.041 0.000 1.001 300 G HN 0.459 nan 8.290 nan 0.000 0.576 301 A N -0.136 122.724 122.820 0.066 0.000 2.325 301 A HA 0.965 5.293 4.320 0.014 0.000 0.333 301 A C 0.393 178.018 177.584 0.069 0.000 1.155 301 A CA 0.407 52.483 52.037 0.065 0.000 0.814 301 A CB 1.448 20.479 19.000 0.051 0.000 1.206 301 A HN 2.299 nan 8.150 nan 0.000 0.482 302 V N -1.623 118.346 119.914 0.092 0.000 3.103 302 V HA 0.855 4.983 4.120 0.014 0.000 0.318 302 V C 0.717 176.885 176.094 0.122 0.000 1.114 302 V CA -0.021 62.345 62.300 0.111 0.000 1.020 302 V CB 1.409 33.344 31.823 0.186 0.000 1.085 302 V HN 1.413 nan 8.190 nan 0.000 0.446 303 A N 1.284 124.146 122.820 0.070 0.000 2.195 303 A HA 0.406 4.734 4.320 0.014 0.000 0.210 303 A C 0.888 178.486 177.584 0.024 0.000 1.165 303 A CA 0.299 52.369 52.037 0.054 0.000 0.806 303 A CB -0.339 18.561 19.000 -0.167 0.000 0.847 303 A HN 1.007 nan 8.150 nan 0.000 0.482 304 L N 1.026 122.264 121.223 0.026 0.000 2.342 304 L HA 0.256 4.604 4.340 0.014 0.000 0.285 304 L C 1.011 177.857 176.870 -0.040 0.000 1.095 304 L CA 0.003 54.812 54.840 -0.052 0.000 0.843 304 L CB 0.181 42.245 42.059 0.008 0.000 1.201 304 L HN 0.271 nan 8.230 nan 0.000 0.445 305 K N 1.768 121.992 120.400 -0.293 0.000 2.015 305 K HA -0.274 4.054 4.320 0.014 0.000 0.220 305 K C 2.053 178.626 176.600 -0.044 0.000 1.055 305 K CA 2.329 58.433 56.287 -0.304 0.000 0.951 305 K CB -0.464 31.764 32.500 -0.453 0.000 0.725 305 K HN 0.912 nan 8.250 nan 0.000 0.449 306 S N 0.522 116.197 115.700 -0.042 0.000 2.381 306 S HA -0.289 4.189 4.470 0.014 0.000 0.230 306 S C 2.110 176.771 174.600 0.102 0.000 1.052 306 S CA 1.767 59.981 58.200 0.024 0.000 1.068 306 S CB -0.784 62.428 63.200 0.019 0.000 0.918 306 S HN 0.424 nan 8.310 nan 0.000 0.448 307 Y N 2.226 122.521 120.300 -0.009 0.000 2.420 307 Y HA 0.191 4.749 4.550 0.013 0.000 0.292 307 Y C 2.399 178.324 175.900 0.041 0.000 1.119 307 Y CA 1.153 59.261 58.100 0.013 0.000 1.229 307 Y CB -0.395 38.070 38.460 0.009 0.000 1.026 307 Y HN 0.384 nan 8.280 nan 0.000 0.554 308 E N 0.911 121.149 120.200 0.064 0.000 2.106 308 E HA -0.184 4.174 4.350 0.014 0.000 0.192 308 E C 1.670 178.260 176.600 -0.017 0.000 0.984 308 E CA 1.856 58.278 56.400 0.037 0.000 0.806 308 E CB -0.236 29.609 29.700 0.243 0.000 0.750 308 E HN 0.622 nan 8.360 nan 0.000 0.458 309 E N 0.010 120.219 120.200 0.015 0.000 2.268 309 E HA -0.151 4.207 4.350 0.014 0.000 0.195 309 E C 1.654 178.216 176.600 -0.063 0.000 0.995 309 E CA 0.882 57.282 56.400 -0.000 0.000 0.836 309 E CB 0.027 29.740 29.700 0.023 0.000 0.763 309 E HN 0.317 nan 8.360 nan 0.000 0.491 310 E N 0.698 120.814 120.200 -0.140 0.000 2.102 310 E HA 0.002 4.360 4.350 0.014 0.000 0.190 310 E C 2.299 178.751 176.600 -0.247 0.000 0.971 310 E CA 0.294 56.586 56.400 -0.181 0.000 0.821 310 E CB -0.084 29.500 29.700 -0.194 0.000 0.777 310 E HN 0.267 nan 8.360 nan 0.000 0.460 311 L N 0.894 121.883 121.223 -0.390 0.000 2.093 311 L HA -0.053 4.295 4.340 0.014 0.000 0.208 311 L C 2.173 178.961 176.870 -0.137 0.000 1.085 311 L CA 0.864 55.532 54.840 -0.288 0.000 0.755 311 L CB -0.450 41.429 42.059 -0.300 0.000 0.904 311 L HN 0.012 nan 8.230 nan 0.000 0.435 312 A N -0.372 122.381 122.820 -0.111 0.000 2.292 312 A HA -0.157 4.172 4.320 0.014 0.000 0.205 312 A C 1.973 179.518 177.584 -0.065 0.000 1.243 312 A CA 1.011 53.009 52.037 -0.065 0.000 0.783 312 A CB -0.497 18.478 19.000 -0.041 0.000 0.760 312 A HN 0.343 nan 8.150 nan 0.000 0.498 313 K N -0.258 120.096 120.400 -0.077 0.000 2.426 313 K HA -0.021 4.307 4.320 0.014 0.000 0.193 313 K C -0.190 176.365 176.600 -0.076 0.000 1.028 313 K CA 0.248 56.494 56.287 -0.068 0.000 1.047 313 K CB 0.196 32.658 32.500 -0.065 0.000 0.821 313 K HN 0.392 nan 8.250 nan 0.000 0.513 314 D N 1.205 121.556 120.400 -0.082 0.000 2.412 314 D HA 0.073 4.721 4.640 0.014 0.000 0.224 314 D C -1.631 174.599 176.300 -0.116 0.000 1.093 314 D CA -2.632 51.305 54.000 -0.106 0.000 0.850 314 D CB 1.451 42.195 40.800 -0.093 0.000 1.046 314 D HN -0.137 nan 8.370 nan 0.000 0.507 315 P HA -0.234 nan 4.420 nan 0.000 0.217 315 P C 1.112 178.330 177.300 -0.137 0.000 1.151 315 P CA 1.074 64.103 63.100 -0.119 0.000 0.849 315 P CB 0.378 32.005 31.700 -0.123 0.000 0.787 316 R N -0.511 119.843 120.500 -0.244 0.000 2.091 316 R HA -0.082 4.266 4.340 0.014 0.000 0.238 316 R C 2.625 178.897 176.300 -0.047 0.000 1.136 316 R CA 1.344 57.244 56.100 -0.333 0.000 0.959 316 R CB -0.761 28.976 30.300 -0.939 0.000 0.856 316 R HN 0.290 nan 8.270 nan 0.000 0.437 317 I N 0.173 120.745 120.570 0.004 0.000 2.406 317 I HA -0.126 4.052 4.170 0.014 0.000 0.249 317 I C 2.560 178.697 176.117 0.034 0.000 1.122 317 I CA 0.743 62.106 61.300 0.105 0.000 1.431 317 I CB -0.393 37.659 38.000 0.086 0.000 1.087 317 I HN 0.169 nan 8.210 nan 0.000 0.424 318 A N 1.086 123.898 122.820 -0.015 0.000 1.940 318 A HA -0.186 4.142 4.320 0.014 0.000 0.219 318 A C 2.542 180.110 177.584 -0.027 0.000 1.176 318 A CA 1.925 53.945 52.037 -0.029 0.000 0.631 318 A CB -0.710 18.265 19.000 -0.043 0.000 0.814 318 A HN 0.428 nan 8.150 nan 0.000 0.446 319 A N -0.899 121.909 122.820 -0.020 0.000 1.902 319 A HA -0.080 4.248 4.320 0.014 0.000 0.217 319 A C 2.310 179.891 177.584 -0.004 0.000 1.181 319 A CA 2.294 54.319 52.037 -0.019 0.000 0.623 319 A CB -1.323 17.669 19.000 -0.014 0.000 0.818 319 A HN 0.445 nan 8.150 nan 0.000 0.443 320 T N -0.203 114.373 114.554 0.036 0.000 2.652 320 T HA -0.244 4.114 4.350 0.014 0.000 0.267 320 T C 1.940 176.644 174.700 0.006 0.000 1.039 320 T CA 2.095 64.219 62.100 0.041 0.000 1.153 320 T CB -0.334 68.588 68.868 0.091 0.000 0.863 320 T HN 0.463 nan 8.240 nan 0.000 0.428 321 M N 1.640 121.234 119.600 -0.010 0.000 2.117 321 M HA -0.063 4.425 4.480 0.014 0.000 0.262 321 M C 2.176 178.421 176.300 -0.092 0.000 1.065 321 M CA 1.767 57.037 55.300 -0.049 0.000 1.114 321 M CB -0.540 32.007 32.600 -0.088 0.000 1.361 321 M HN 0.338 nan 8.290 nan 0.000 0.408 322 E N -0.568 119.582 120.200 -0.083 0.000 2.110 322 E HA -0.240 4.119 4.350 0.014 0.000 0.193 322 E C 1.692 178.232 176.600 -0.100 0.000 0.988 322 E CA 1.528 57.870 56.400 -0.097 0.000 0.804 322 E CB -0.262 29.393 29.700 -0.075 0.000 0.745 322 E HN 0.600 nan 8.360 nan 0.000 0.458 323 N N 0.018 118.675 118.700 -0.072 0.000 2.309 323 N HA -0.097 4.651 4.740 0.014 0.000 0.182 323 N C 1.563 177.029 175.510 -0.073 0.000 1.018 323 N CA 1.096 54.108 53.050 -0.063 0.000 0.876 323 N CB -0.031 38.433 38.487 -0.038 0.000 0.972 323 N HN 0.294 nan 8.380 nan 0.000 0.434 324 A N 0.938 123.709 122.820 -0.083 0.000 1.930 324 A HA -0.058 4.270 4.320 0.014 0.000 0.215 324 A C 1.997 179.364 177.584 -0.362 0.000 1.176 324 A CA 0.776 52.750 52.037 -0.105 0.000 0.632 324 A CB -0.282 18.730 19.000 0.021 0.000 0.819 324 A HN 0.269 nan 8.150 nan 0.000 0.445 325 Q N -0.539 119.010 119.800 -0.418 0.000 2.436 325 Q HA -0.053 4.295 4.340 0.014 0.000 0.209 325 Q C 1.300 177.084 176.000 -0.360 0.000 0.965 325 Q CA 1.042 56.494 55.803 -0.585 0.000 0.910 325 Q CB -0.011 28.497 28.738 -0.383 0.000 0.980 325 Q HN 0.624 nan 8.270 nan 0.000 0.491 326 K N -0.483 119.782 120.400 -0.226 0.000 2.354 326 K HA 0.116 4.444 4.320 0.014 0.000 0.194 326 K C 0.909 177.449 176.600 -0.099 0.000 1.045 326 K CA 0.148 56.353 56.287 -0.137 0.000 1.026 326 K CB 0.752 33.194 32.500 -0.096 0.000 0.866 326 K HN 0.059 nan 8.250 nan 0.000 0.530 327 G N 1.340 110.082 108.800 -0.097 0.000 2.588 327 G HA2 0.033 4.001 3.960 0.014 0.000 0.278 327 G HA3 0.033 4.001 3.960 0.014 0.000 0.278 327 G C -1.065 173.857 174.900 0.035 0.000 1.307 327 G CA -0.365 44.724 45.100 -0.019 0.000 1.016 327 G HN 0.127 nan 8.290 nan 0.000 0.503 328 E N -0.356 119.921 120.200 0.128 0.000 2.134 328 E HA 0.281 4.639 4.350 0.014 0.000 0.278 328 E C 0.072 176.907 176.600 0.392 0.000 0.959 328 E CA -0.603 55.940 56.400 0.239 0.000 0.783 328 E CB 0.739 30.601 29.700 0.270 0.000 1.095 328 E HN 0.292 nan 8.360 nan 0.000 0.399 329 I N 4.800 125.583 120.570 0.354 0.000 2.741 329 I HA -0.095 4.083 4.170 0.014 0.000 0.288 329 I C 0.927 177.315 176.117 0.453 0.000 1.192 329 I CA 0.253 61.783 61.300 0.383 0.000 1.426 329 I CB 0.248 38.444 38.000 0.326 0.000 1.367 329 I HN 0.679 nan 8.210 nan 0.000 0.563 330 M N 10.387 130.256 119.600 0.448 0.000 2.284 330 M HA 0.129 4.617 4.480 0.014 0.000 0.351 330 M C -2.304 174.084 176.300 0.146 0.000 1.443 330 M CA -0.544 54.826 55.300 0.117 0.000 1.031 330 M CB 0.167 32.765 32.600 -0.004 0.000 1.893 330 M HN 0.174 nan 8.290 nan 0.000 0.456 331 P HA 0.105 nan 4.420 nan 0.000 0.271 331 P C -1.149 176.042 177.300 -0.181 0.000 1.220 331 P CA -0.050 62.963 63.100 -0.146 0.000 0.768 331 P CB 0.289 31.758 31.700 -0.386 0.000 0.848 332 N N 4.594 123.272 118.700 -0.037 0.000 3.250 332 N HA 0.115 4.863 4.740 0.014 0.000 0.307 332 N C -0.375 175.095 175.510 -0.066 0.000 1.355 332 N CA -0.320 52.707 53.050 -0.038 0.000 1.192 332 N CB -0.708 37.873 38.487 0.157 0.000 1.478 332 N HN 0.350 nan 8.380 nan 0.000 0.543 333 I N -4.405 116.047 120.570 -0.196 0.000 2.730 333 I HA 0.517 4.695 4.170 0.014 0.000 0.298 333 I C -1.892 174.105 176.117 -0.199 0.000 1.089 333 I CA -2.513 58.675 61.300 -0.187 0.000 1.041 333 I CB 2.640 40.445 38.000 -0.326 0.000 1.235 333 I HN -0.283 nan 8.210 nan 0.000 0.423 334 P HA -0.168 nan 4.420 nan 0.000 0.223 334 P C 0.906 178.147 177.300 -0.098 0.000 1.144 334 P CA 1.348 64.376 63.100 -0.119 0.000 0.783 334 P CB 0.286 31.940 31.700 -0.076 0.000 0.771 335 Q N -1.509 118.212 119.800 -0.131 0.000 2.436 335 Q HA 0.055 4.403 4.340 0.014 0.000 0.209 335 Q C 2.043 178.103 176.000 0.100 0.000 0.965 335 Q CA 0.790 56.564 55.803 -0.048 0.000 0.910 335 Q CB -0.630 27.994 28.738 -0.191 0.000 0.980 335 Q HN 0.121 nan 8.270 nan 0.000 0.491 336 M N -0.490 119.112 119.600 0.004 0.000 2.446 336 M HA -0.084 4.404 4.480 0.014 0.000 0.263 336 M C 1.556 177.888 176.300 0.054 0.000 1.066 336 M CA 1.091 56.394 55.300 0.004 0.000 1.087 336 M CB -0.578 31.885 32.600 -0.228 0.000 1.406 336 M HN 0.109 nan 8.290 nan 0.000 0.459 337 S N 0.485 116.206 115.700 0.035 0.000 2.371 337 S HA -0.011 4.467 4.470 0.014 0.000 0.224 337 S C 2.048 176.747 174.600 0.165 0.000 1.029 337 S CA 1.122 59.358 58.200 0.060 0.000 0.978 337 S CB -0.176 63.035 63.200 0.019 0.000 0.833 337 S HN 0.585 nan 8.310 nan 0.000 0.466 338 A N 0.977 123.910 122.820 0.189 0.000 1.908 338 A HA -0.124 4.204 4.320 0.014 0.000 0.218 338 A C 1.894 179.593 177.584 0.192 0.000 1.181 338 A CA 1.578 53.757 52.037 0.236 0.000 0.627 338 A CB -0.885 18.241 19.000 0.210 0.000 0.818 338 A HN 0.510 nan 8.150 nan 0.000 0.445 339 F N 0.635 120.607 119.950 0.036 0.000 2.051 339 F HA -0.149 4.386 4.527 0.013 0.000 0.296 339 F C 2.265 178.020 175.800 -0.075 0.000 1.122 339 F CA 2.283 60.240 58.000 -0.072 0.000 1.201 339 F CB -0.393 38.519 39.000 -0.145 0.000 0.978 339 F HN 0.346 nan 8.300 nan 0.000 0.472 340 E N -1.021 119.339 120.200 0.266 0.000 2.085 340 E HA -0.300 4.059 4.350 0.014 0.000 0.194 340 E C 2.103 178.753 176.600 0.083 0.000 0.994 340 E CA 1.642 58.131 56.400 0.148 0.000 0.801 340 E CB -0.571 29.207 29.700 0.129 0.000 0.743 340 E HN 0.724 nan 8.360 nan 0.000 0.453 341 Y N 0.745 121.039 120.300 -0.011 0.000 2.114 341 Y HA -0.270 4.288 4.550 0.014 0.000 0.284 341 Y C 2.265 178.133 175.900 -0.055 0.000 1.143 341 Y CA 1.437 59.524 58.100 -0.023 0.000 1.135 341 Y CB -0.210 38.245 38.460 -0.009 0.000 0.980 341 Y HN 0.015 nan 8.280 nan 0.000 0.499 342 A N 0.094 122.642 122.820 -0.454 0.000 1.877 342 A HA -0.167 4.161 4.320 0.014 0.000 0.216 342 A C 2.234 179.601 177.584 -0.361 0.000 1.186 342 A CA 2.087 53.793 52.037 -0.552 0.000 0.620 342 A CB -1.315 17.429 19.000 -0.427 0.000 0.822 342 A HN 0.406 nan 8.150 nan 0.000 0.443 343 V N -0.032 119.662 119.914 -0.367 0.000 2.427 343 V HA -0.206 3.922 4.120 0.014 0.000 0.248 343 V C 2.609 178.626 176.094 -0.129 0.000 1.051 343 V CA 2.046 64.164 62.300 -0.302 0.000 1.048 343 V CB -0.829 30.698 31.823 -0.493 0.000 0.666 343 V HN 0.640 nan 8.190 nan 0.000 0.456 344 R N 0.016 120.471 120.500 -0.074 0.000 2.091 344 R HA -0.180 4.168 4.340 0.014 0.000 0.238 344 R C 2.312 178.605 176.300 -0.013 0.000 1.136 344 R CA 2.193 58.296 56.100 0.005 0.000 0.959 344 R CB -0.409 29.924 30.300 0.053 0.000 0.856 344 R HN 0.539 nan 8.270 nan 0.000 0.437 345 T N 0.598 115.121 114.554 -0.051 0.000 2.737 345 T HA -0.050 4.309 4.350 0.014 0.000 0.265 345 T C 1.847 176.508 174.700 -0.066 0.000 1.038 345 T CA 1.244 63.312 62.100 -0.053 0.000 1.144 345 T CB -0.333 68.477 68.868 -0.097 0.000 0.866 345 T HN 0.444 nan 8.240 nan 0.000 0.434 346 A N 1.199 123.959 122.820 -0.101 0.000 1.892 346 A HA -0.120 4.208 4.320 0.014 0.000 0.218 346 A C 2.587 180.141 177.584 -0.050 0.000 1.188 346 A CA 1.789 53.776 52.037 -0.084 0.000 0.631 346 A CB -1.212 17.724 19.000 -0.107 0.000 0.822 346 A HN 0.351 nan 8.150 nan 0.000 0.447 347 V N 0.460 120.353 119.914 -0.035 0.000 2.407 347 V HA -0.234 3.895 4.120 0.014 0.000 0.248 347 V C 2.441 178.526 176.094 -0.016 0.000 1.055 347 V CA 1.687 63.979 62.300 -0.013 0.000 1.049 347 V CB -0.657 31.178 31.823 0.020 0.000 0.662 347 V HN 0.512 nan 8.190 nan 0.000 0.455 348 I N 0.766 121.327 120.570 -0.015 0.000 2.202 348 I HA -0.158 4.020 4.170 0.014 0.000 0.242 348 I C 2.279 178.385 176.117 -0.019 0.000 1.091 348 I CA 1.552 62.843 61.300 -0.014 0.000 1.368 348 I CB -1.486 36.511 38.000 -0.006 0.000 1.058 348 I HN 0.380 nan 8.210 nan 0.000 0.410 349 N N 1.363 120.050 118.700 -0.023 0.000 2.244 349 N HA -0.087 4.662 4.740 0.014 0.000 0.183 349 N C 1.876 177.371 175.510 -0.025 0.000 1.016 349 N CA 1.488 54.524 53.050 -0.023 0.000 0.866 349 N CB -0.272 38.198 38.487 -0.027 0.000 0.980 349 N HN 0.357 nan 8.380 nan 0.000 0.430 350 A N 0.517 123.320 122.820 -0.028 0.000 1.968 350 A HA 0.186 4.514 4.320 0.014 0.000 0.217 350 A C 2.174 179.741 177.584 -0.028 0.000 1.169 350 A CA 1.482 53.502 52.037 -0.029 0.000 0.638 350 A CB -0.438 18.543 19.000 -0.031 0.000 0.812 350 A HN 0.289 nan 8.150 nan 0.000 0.446 351 A N -0.027 122.776 122.820 -0.028 0.000 2.123 351 A HA 0.132 4.460 4.320 0.014 0.000 0.214 351 A C 2.214 179.781 177.584 -0.028 0.000 1.152 351 A CA 1.529 53.548 52.037 -0.031 0.000 0.728 351 A CB -0.442 18.537 19.000 -0.035 0.000 0.814 351 A HN 0.771 nan 8.150 nan 0.000 0.464 352 S N -2.801 112.885 115.700 -0.024 0.000 2.492 352 S HA 0.415 4.893 4.470 0.014 0.000 0.218 352 S C 1.491 176.080 174.600 -0.019 0.000 1.016 352 S CA 1.068 59.255 58.200 -0.021 0.000 0.916 352 S CB 0.231 63.420 63.200 -0.017 0.000 0.791 352 S HN 1.634 nan 8.310 nan 0.000 0.513 353 G N 2.059 110.847 108.800 -0.020 0.000 2.278 353 G HA2 -0.301 3.667 3.960 0.014 0.000 0.210 353 G HA3 -0.301 3.667 3.960 0.014 0.000 0.210 353 G C 0.902 175.792 174.900 -0.017 0.000 1.000 353 G CA 0.270 45.358 45.100 -0.018 0.000 0.635 353 G HN 0.482 nan 8.290 nan 0.000 0.495 354 R N 0.711 121.202 120.500 -0.016 0.000 2.185 354 R HA -0.047 4.301 4.340 0.014 0.000 0.247 354 R C 0.794 177.085 176.300 -0.016 0.000 1.159 354 R CA 2.129 58.220 56.100 -0.014 0.000 0.988 354 R CB -0.095 30.197 30.300 -0.014 0.000 0.871 354 R HN 0.553 nan 8.270 nan 0.000 0.458 355 Q N -1.068 118.721 119.800 -0.019 0.000 2.435 355 Q HA 0.167 4.515 4.340 0.014 0.000 0.282 355 Q C -1.139 174.848 176.000 -0.022 0.000 1.020 355 Q CA -0.518 55.272 55.803 -0.021 0.000 0.820 355 Q CB 2.268 30.991 28.738 -0.026 0.000 1.436 355 Q HN 0.199 nan 8.270 nan 0.000 0.395 356 T N -2.539 112.003 114.554 -0.020 0.000 2.874 356 T HA 0.282 4.640 4.350 0.014 0.000 0.281 356 T C 1.246 175.932 174.700 -0.023 0.000 0.994 356 T CA -0.569 61.520 62.100 -0.019 0.000 1.015 356 T CB 0.798 69.657 68.868 -0.015 0.000 1.028 356 T HN 0.304 nan 8.240 nan 0.000 0.523 357 V N 1.476 121.376 119.914 -0.022 0.000 2.255 357 V HA -0.174 3.954 4.120 0.014 0.000 0.247 357 V C 2.644 178.723 176.094 -0.025 0.000 1.051 357 V CA 2.291 64.575 62.300 -0.025 0.000 1.018 357 V CB -0.765 31.045 31.823 -0.022 0.000 0.641 357 V HN 0.928 nan 8.190 nan 0.000 0.445 358 D N -0.479 119.910 120.400 -0.019 0.000 2.182 358 D HA -0.186 4.462 4.640 0.014 0.000 0.201 358 D C 2.174 178.461 176.300 -0.022 0.000 0.986 358 D CA 1.524 55.514 54.000 -0.018 0.000 0.847 358 D CB -0.020 40.773 40.800 -0.011 0.000 0.942 358 D HN 0.633 nan 8.370 nan 0.000 0.467 359 E N 0.621 120.808 120.200 -0.022 0.000 2.076 359 E HA -0.011 4.348 4.350 0.014 0.000 0.190 359 E C 2.203 178.782 176.600 -0.035 0.000 0.979 359 E CA 0.613 56.998 56.400 -0.025 0.000 0.807 359 E CB 0.006 29.693 29.700 -0.021 0.000 0.761 359 E HN 0.132 nan 8.360 nan 0.000 0.454 360 A N 1.544 124.341 122.820 -0.039 0.000 1.902 360 A HA -0.151 4.177 4.320 0.014 0.000 0.217 360 A C 2.176 179.721 177.584 -0.065 0.000 1.181 360 A CA 1.110 53.116 52.037 -0.052 0.000 0.623 360 A CB -0.615 18.356 19.000 -0.049 0.000 0.818 360 A HN 0.133 nan 8.150 nan 0.000 0.443 361 L N -0.921 120.269 121.223 -0.055 0.000 2.313 361 L HA -0.076 4.272 4.340 0.014 0.000 0.214 361 L C 2.539 179.373 176.870 -0.059 0.000 1.119 361 L CA 1.191 55.994 54.840 -0.061 0.000 0.809 361 L CB -0.407 41.623 42.059 -0.047 0.000 0.933 361 L HN 0.460 nan 8.230 nan 0.000 0.449 362 K N 0.416 120.789 120.400 -0.046 0.000 2.062 362 K HA -0.153 4.175 4.320 0.014 0.000 0.205 362 K C 1.418 177.991 176.600 -0.045 0.000 1.051 362 K CA 1.285 57.549 56.287 -0.037 0.000 0.941 362 K CB 0.131 32.615 32.500 -0.026 0.000 0.719 362 K HN 0.246 nan 8.250 nan 0.000 0.440 363 D N 0.750 121.117 120.400 -0.056 0.000 2.084 363 D HA -0.145 4.503 4.640 0.014 0.000 0.194 363 D C 1.861 178.104 176.300 -0.095 0.000 0.990 363 D CA 1.421 55.381 54.000 -0.066 0.000 0.826 363 D CB -0.289 40.468 40.800 -0.072 0.000 0.971 363 D HN 0.294 nan 8.370 nan 0.000 0.453 364 A N 1.097 123.841 122.820 -0.127 0.000 1.865 364 A HA -0.295 4.033 4.320 0.014 0.000 0.217 364 A C 2.204 179.710 177.584 -0.130 0.000 1.191 364 A CA 2.519 54.450 52.037 -0.176 0.000 0.623 364 A CB -0.962 17.909 19.000 -0.214 0.000 0.826 364 A HN 0.211 nan 8.150 nan 0.000 0.444 365 Q N -0.230 119.510 119.800 -0.099 0.000 2.082 365 Q HA -0.203 4.145 4.340 0.014 0.000 0.211 365 Q C 1.946 177.931 176.000 -0.025 0.000 1.002 365 Q CA 3.211 58.977 55.803 -0.062 0.000 0.868 365 Q CB -1.173 27.536 28.738 -0.048 0.000 0.931 365 Q HN 0.583 nan 8.270 nan 0.000 0.414 366 T N 0.785 115.324 114.554 -0.024 0.000 2.821 366 T HA -0.076 4.282 4.350 0.014 0.000 0.267 366 T C 1.717 176.419 174.700 0.002 0.000 1.046 366 T CA 1.139 63.237 62.100 -0.003 0.000 1.139 366 T CB -0.175 68.688 68.868 -0.007 0.000 0.871 366 T HN 0.263 nan 8.240 nan 0.000 0.454 367 R N 0.568 121.051 120.500 -0.029 0.000 2.082 367 R HA -0.030 4.318 4.340 0.014 0.000 0.234 367 R C 2.491 178.805 176.300 0.023 0.000 1.136 367 R CA 1.420 57.504 56.100 -0.026 0.000 0.935 367 R CB -0.773 29.456 30.300 -0.119 0.000 0.842 367 R HN 0.427 nan 8.270 nan 0.000 0.430 368 I N 0.518 121.099 120.570 0.018 0.000 2.099 368 I HA -0.285 3.893 4.170 0.014 0.000 0.239 368 I C 2.489 178.704 176.117 0.163 0.000 1.066 368 I CA 2.005 63.370 61.300 0.107 0.000 1.324 368 I CB -0.964 37.089 38.000 0.088 0.000 1.037 368 I HN 0.300 nan 8.210 nan 0.000 0.401 369 T N -1.240 113.395 114.554 0.135 0.000 3.077 369 T HA -0.087 4.271 4.350 0.014 0.000 0.269 369 T C 0.970 175.733 174.700 0.105 0.000 1.146 369 T CA 0.312 62.501 62.100 0.147 0.000 1.091 369 T CB -0.250 68.688 68.868 0.117 0.000 0.892 369 T HN 0.042 nan 8.240 nan 0.000 0.533 370 K N 0.000 120.450 120.400 0.083 0.000 2.780 370 K HA 0.000 4.328 4.320 0.014 0.000 0.191 370 K CA 0.000 56.326 56.287 0.065 0.000 0.838 370 K CB 0.000 32.535 32.500 0.058 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543