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 2zr7_1_A DATA FIRST_RESID 6 DATA SEQUENCE PDREKALELA MAQIDKNFGK GSVMRLGEEV RQPISVIPTG SISLDVALGI DATA SEQUENCE GGLPRGRVIE IYGPESSGKT TVALHAVANA QAAGGIAAFI DAEHALDPEY DATA SEQUENCE AKKLGVDTDS LLVSQPDTGE QALEIADMLV RSGALDIIVI DSVAALVPRA DATA SEQUENCE EIEGXXXXSH VGLQARLMSQ ALRKMTGALN NSGTTAIFIN QLXXXXXXXX DATA SEQUENCE XXXXXXTGGK ALKFYASVRL DVRRIETLKD GTDAVGNRTR VKVVKNKVSP DATA SEQUENCE PFKQAEFDIL YGQGISREGS LIDMGVEHGF IRKSGSWFTY EGEQLGQGKE DATA SEQUENCE NARKFLLENT DVANEIEKKI KEKLG 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.304 177.300 0.007 0.000 1.155 6 P CA 0.000 63.104 63.100 0.007 0.000 0.800 6 P CB 0.000 31.704 31.700 0.007 0.000 0.726 7 D N 1.236 121.640 120.400 0.007 0.000 2.662 7 D HA -0.063 4.576 4.640 -0.002 0.000 0.233 7 D C 1.599 177.904 176.300 0.008 0.000 1.129 7 D CA 0.573 54.577 54.000 0.007 0.000 0.851 7 D CB 1.148 41.952 40.800 0.007 0.000 1.152 7 D HN 0.181 nan 8.370 nan 0.000 0.507 8 R N 3.187 123.692 120.500 0.009 0.000 2.132 8 R HA -0.215 4.124 4.340 -0.002 0.000 0.233 8 R C 2.338 178.644 176.300 0.011 0.000 1.125 8 R CA 2.063 58.169 56.100 0.010 0.000 0.914 8 R CB -1.094 29.212 30.300 0.009 0.000 0.845 8 R HN 0.578 nan 8.270 nan 0.000 0.431 9 E N 1.320 121.526 120.200 0.011 0.000 2.219 9 E HA -0.257 4.092 4.350 -0.002 0.000 0.198 9 E C 2.191 178.799 176.600 0.012 0.000 0.998 9 E CA 2.277 58.684 56.400 0.012 0.000 0.818 9 E CB -0.825 28.881 29.700 0.011 0.000 0.741 9 E HN 0.663 nan 8.360 nan 0.000 0.477 10 K N -0.097 120.309 120.400 0.011 0.000 2.098 10 K HA 0.541 4.860 4.320 -0.002 0.000 0.203 10 K C 2.693 179.300 176.600 0.012 0.000 1.051 10 K CA 1.387 57.680 56.287 0.011 0.000 0.957 10 K CB -0.813 31.693 32.500 0.009 0.000 0.738 10 K HN 0.779 nan 8.250 nan 0.000 0.447 11 A N 0.667 123.494 122.820 0.012 0.000 1.930 11 A HA 0.094 4.413 4.320 -0.002 0.000 0.217 11 A C 2.378 179.971 177.584 0.015 0.000 1.175 11 A CA 1.618 53.663 52.037 0.013 0.000 0.627 11 A CB -0.411 18.596 19.000 0.012 0.000 0.815 11 A HN 0.508 nan 8.150 nan 0.000 0.443 12 L N -0.146 121.087 121.223 0.016 0.000 2.017 12 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 12 L C 2.150 179.033 176.870 0.021 0.000 1.073 12 L CA 2.600 57.451 54.840 0.019 0.000 0.745 12 L CB -0.585 41.485 42.059 0.018 0.000 0.894 12 L HN 0.467 nan 8.230 nan 0.000 0.432 13 E N -0.856 119.356 120.200 0.019 0.000 2.150 13 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 13 E C 2.381 178.993 176.600 0.020 0.000 0.985 13 E CA 1.734 58.146 56.400 0.019 0.000 0.814 13 E CB -0.307 29.403 29.700 0.017 0.000 0.752 13 E HN 0.557 nan 8.360 nan 0.000 0.466 14 L N 0.175 121.408 121.223 0.017 0.000 2.056 14 L HA 0.157 4.496 4.340 -0.002 0.000 0.207 14 L C 2.467 179.349 176.870 0.020 0.000 1.078 14 L CA 2.233 57.083 54.840 0.016 0.000 0.749 14 L CB -1.676 40.391 42.059 0.013 0.000 0.901 14 L HN 0.336 nan 8.230 nan 0.000 0.433 15 A N -1.745 121.089 122.820 0.024 0.000 2.072 15 A HA 0.089 4.408 4.320 -0.002 0.000 0.216 15 A C 2.365 179.973 177.584 0.040 0.000 1.156 15 A CA 1.387 53.442 52.037 0.030 0.000 0.701 15 A CB -0.319 18.699 19.000 0.030 0.000 0.816 15 A HN 0.733 nan 8.150 nan 0.000 0.458 16 M N -0.520 119.101 119.600 0.037 0.000 2.193 16 M HA 0.032 4.511 4.480 -0.002 0.000 0.265 16 M C 2.128 178.456 176.300 0.046 0.000 1.071 16 M CA 1.418 56.744 55.300 0.043 0.000 1.140 16 M CB -0.107 32.515 32.600 0.036 0.000 1.369 16 M HN 0.361 nan 8.290 nan 0.000 0.423 17 A N -0.195 122.646 122.820 0.035 0.000 2.121 17 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 17 A C 1.886 179.488 177.584 0.030 0.000 1.154 17 A CA 1.657 53.713 52.037 0.031 0.000 0.679 17 A CB -0.766 18.247 19.000 0.021 0.000 0.795 17 A HN 0.728 nan 8.150 nan 0.000 0.458 18 Q N -0.088 119.732 119.800 0.032 0.000 2.224 18 Q HA -0.083 4.256 4.340 -0.002 0.000 0.203 18 Q C 1.636 177.656 176.000 0.033 0.000 0.970 18 Q CA 1.570 57.386 55.803 0.023 0.000 0.865 18 Q CB -0.314 28.439 28.738 0.024 0.000 0.922 18 Q HN 0.742 nan 8.270 nan 0.000 0.445 19 I N 0.357 120.980 120.570 0.088 0.000 2.277 19 I HA -0.212 3.957 4.170 -0.002 0.000 0.243 19 I C 1.551 177.752 176.117 0.140 0.000 1.094 19 I CA 0.895 62.305 61.300 0.183 0.000 1.393 19 I CB -0.388 37.751 38.000 0.232 0.000 1.078 19 I HN 0.151 nan 8.210 nan 0.000 0.417 20 D N 1.689 122.146 120.400 0.095 0.000 2.203 20 D HA -0.220 4.419 4.640 -0.002 0.000 0.199 20 D C 2.231 178.553 176.300 0.037 0.000 0.997 20 D CA 2.020 56.063 54.000 0.072 0.000 0.863 20 D CB -0.133 40.696 40.800 0.049 0.000 0.928 20 D HN 0.416 nan 8.370 nan 0.000 0.458 21 K N 0.488 120.891 120.400 0.005 0.000 2.426 21 K HA 0.062 4.381 4.320 -0.002 0.000 0.193 21 K C 1.654 178.197 176.600 -0.095 0.000 1.028 21 K CA 0.306 56.575 56.287 -0.030 0.000 1.047 21 K CB -0.155 32.328 32.500 -0.028 0.000 0.821 21 K HN 0.081 nan 8.250 nan 0.000 0.513 22 N N -1.568 117.039 118.700 -0.155 0.000 2.463 22 N HA 0.174 4.913 4.740 -0.002 0.000 0.183 22 N C 0.197 175.313 175.510 -0.657 0.000 1.064 22 N CA 0.868 53.652 53.050 -0.442 0.000 0.879 22 N CB 0.462 38.602 38.487 -0.578 0.000 1.148 22 N HN 0.385 nan 8.380 nan 0.000 0.451 23 F N -0.355 119.603 119.950 0.012 0.000 2.834 23 F HA 0.426 4.953 4.527 -0.001 0.000 0.332 23 F C 1.002 176.813 175.800 0.018 0.000 1.056 23 F CA -0.013 57.996 58.000 0.014 0.000 1.178 23 F CB 1.193 40.201 39.000 0.015 0.000 1.037 23 F HN -0.107 nan 8.300 nan 0.000 0.580 24 G N -0.225 108.672 108.800 0.162 0.000 2.361 24 G HA2 0.310 4.269 3.960 -0.002 0.000 0.305 24 G HA3 0.310 4.269 3.960 -0.002 0.000 0.305 24 G C 0.436 175.383 174.900 0.078 0.000 1.367 24 G CA -0.223 44.941 45.100 0.107 0.000 0.951 24 G HN 0.101 nan 8.290 nan 0.000 0.615 25 K N -0.676 119.758 120.400 0.057 0.000 2.013 25 K HA 0.145 4.464 4.320 -0.002 0.000 0.225 25 K C 2.082 178.707 176.600 0.042 0.000 1.056 25 K CA 2.710 59.022 56.287 0.042 0.000 0.971 25 K CB -0.918 31.603 32.500 0.034 0.000 0.731 25 K HN 2.340 nan 8.250 nan 0.000 0.450 26 G N -0.677 108.148 108.800 0.041 0.000 4.637 26 G HA2 0.386 4.345 3.960 -0.002 0.000 0.294 26 G HA3 0.386 4.345 3.960 -0.002 0.000 0.294 26 G C 0.792 175.714 174.900 0.036 0.000 1.215 26 G CA 0.666 45.786 45.100 0.034 0.000 0.943 26 G HN 0.359 nan 8.290 nan 0.000 0.572 27 S N -0.425 115.311 115.700 0.061 0.000 2.493 27 S HA -0.024 4.445 4.470 -0.002 0.000 0.243 27 S C 0.726 175.347 174.600 0.035 0.000 0.991 27 S CA 0.624 58.858 58.200 0.056 0.000 0.957 27 S CB 0.151 63.420 63.200 0.115 0.000 0.756 27 S HN 0.230 nan 8.310 nan 0.000 0.521 28 V N 1.868 121.807 119.914 0.041 0.000 2.559 28 V HA 0.397 4.516 4.120 -0.002 0.000 0.289 28 V C -0.565 175.547 176.094 0.031 0.000 1.036 28 V CA -0.316 62.005 62.300 0.035 0.000 0.887 28 V CB 1.484 33.334 31.823 0.044 0.000 1.022 28 V HN 0.246 nan 8.190 nan 0.000 0.442 29 M N 3.362 122.977 119.600 0.026 0.000 2.724 29 M HA 0.655 5.134 4.480 -0.002 0.000 0.310 29 M C -0.243 176.077 176.300 0.032 0.000 1.217 29 M CA -0.819 54.495 55.300 0.024 0.000 0.894 29 M CB 2.773 35.380 32.600 0.012 0.000 1.719 29 M HN 0.563 nan 8.290 nan 0.000 0.479 30 R N 1.327 121.846 120.500 0.032 0.000 2.310 30 R HA 0.395 4.734 4.340 -0.002 0.000 0.324 30 R C 0.256 176.581 176.300 0.042 0.000 0.955 30 R CA -0.350 55.772 56.100 0.036 0.000 0.830 30 R CB 0.680 30.998 30.300 0.030 0.000 1.154 30 R HN 0.829 nan 8.270 nan 0.000 0.458 31 L N 3.375 124.633 121.223 0.058 0.000 2.357 31 L HA -0.151 4.188 4.340 -0.002 0.000 0.220 31 L C 1.963 178.865 176.870 0.053 0.000 1.123 31 L CA 1.628 56.510 54.840 0.071 0.000 0.782 31 L CB -0.261 41.860 42.059 0.104 0.000 0.910 31 L HN 0.932 nan 8.230 nan 0.000 0.442 32 G N -1.153 107.672 108.800 0.041 0.000 2.492 32 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.214 32 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.214 32 G C 0.514 175.431 174.900 0.028 0.000 1.147 32 G CA -0.363 44.757 45.100 0.033 0.000 0.809 32 G HN 0.307 nan 8.290 nan 0.000 0.533 33 E N 1.214 121.430 120.200 0.026 0.000 2.900 33 E HA -0.041 4.308 4.350 -0.002 0.000 0.259 33 E C -0.205 176.408 176.600 0.021 0.000 0.918 33 E CA 0.445 56.858 56.400 0.022 0.000 0.960 33 E CB 0.266 29.978 29.700 0.021 0.000 0.908 33 E HN 0.434 nan 8.360 nan 0.000 0.511 34 E N 2.724 122.936 120.200 0.021 0.000 2.464 34 E HA 0.092 4.441 4.350 -0.002 0.000 0.260 34 E C -0.421 176.190 176.600 0.019 0.000 1.318 34 E CA -0.230 56.183 56.400 0.021 0.000 1.571 34 E CB 0.167 29.881 29.700 0.023 0.000 1.525 34 E HN 0.245 nan 8.360 nan 0.000 0.449 35 V N -1.556 118.368 119.914 0.016 0.000 2.488 35 V HA 0.737 4.856 4.120 -0.002 0.000 0.277 35 V C 0.228 176.330 176.094 0.013 0.000 1.046 35 V CA -0.697 61.612 62.300 0.015 0.000 0.986 35 V CB 0.758 32.590 31.823 0.014 0.000 0.989 35 V HN 0.398 nan 8.190 nan 0.000 0.475 36 R N 1.784 122.292 120.500 0.013 0.000 2.539 36 R HA 0.838 5.177 4.340 -0.002 0.000 0.295 36 R C -0.391 175.916 176.300 0.011 0.000 1.138 36 R CA 0.291 56.398 56.100 0.012 0.000 0.936 36 R CB 1.025 31.333 30.300 0.013 0.000 1.182 36 R HN 2.024 nan 8.270 nan 0.000 0.459 37 Q N 0.228 120.033 119.800 0.010 0.000 2.685 37 Q HA 0.893 5.232 4.340 -0.002 0.000 0.301 37 Q C -0.938 175.067 176.000 0.008 0.000 0.924 37 Q CA 0.278 56.086 55.803 0.009 0.000 0.755 37 Q CB 0.429 29.173 28.738 0.010 0.000 1.470 37 Q HN 2.135 nan 8.270 nan 0.000 0.434 38 P HA 0.213 nan 4.420 nan 0.000 0.222 38 P C 1.762 179.065 177.300 0.006 0.000 0.501 38 P CA 4.118 67.223 63.100 0.008 0.000 1.080 38 P CB -2.638 29.068 31.700 0.010 0.000 0.494 39 I N -3.252 117.322 120.570 0.005 0.000 4.909 39 I HA 0.074 4.243 4.170 -0.002 0.000 0.038 39 I C 2.162 178.280 176.117 0.003 0.000 0.635 39 I CA 3.450 64.751 61.300 0.003 0.000 0.201 39 I CB -1.935 36.065 38.000 0.001 0.000 0.318 39 I HN 2.499 nan 8.210 nan 0.000 0.151 40 S N -1.053 114.647 115.700 0.000 0.000 3.968 40 S HA 0.273 4.742 4.470 -0.002 0.000 0.373 40 S C -0.158 174.441 174.600 -0.001 0.000 0.974 40 S CA 1.170 59.370 58.200 0.000 0.000 1.124 40 S CB -2.182 61.020 63.200 0.003 0.000 0.862 40 S HN 2.781 nan 8.310 nan 0.000 0.492 41 V N 0.760 120.672 119.914 -0.004 0.000 2.630 41 V HA 0.774 4.893 4.120 -0.002 0.000 0.305 41 V C 0.387 176.474 176.094 -0.010 0.000 1.046 41 V CA -0.969 61.327 62.300 -0.006 0.000 0.934 41 V CB 1.802 33.620 31.823 -0.008 0.000 1.003 41 V HN 0.438 nan 8.190 nan 0.000 0.451 42 I N 5.200 125.764 120.570 -0.010 0.000 2.301 42 I HA 0.381 4.550 4.170 -0.002 0.000 0.292 42 I C -2.247 173.856 176.117 -0.023 0.000 1.046 42 I CA -1.869 59.423 61.300 -0.014 0.000 1.282 42 I CB 1.391 39.387 38.000 -0.006 0.000 1.409 42 I HN 0.473 nan 8.210 nan 0.000 0.484 43 P HA -0.020 nan 4.420 nan 0.000 0.266 43 P C 0.902 178.162 177.300 -0.067 0.000 1.195 43 P CA 0.055 63.121 63.100 -0.056 0.000 0.768 43 P CB 0.610 32.270 31.700 -0.067 0.000 0.838 44 T N -0.271 114.231 114.554 -0.087 0.000 3.129 44 T HA 0.216 4.565 4.350 -0.002 0.000 0.251 44 T C 1.337 175.901 174.700 -0.227 0.000 1.117 44 T CA 0.639 62.675 62.100 -0.106 0.000 1.034 44 T CB -0.915 67.901 68.868 -0.087 0.000 0.968 44 T HN 0.631 nan 8.240 nan 0.000 0.526 45 G N 0.644 109.294 108.800 -0.249 0.000 2.176 45 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.253 45 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.253 45 G C 0.265 174.916 174.900 -0.415 0.000 0.979 45 G CA 0.272 45.142 45.100 -0.383 0.000 0.641 45 G HN 1.176 nan 8.290 nan 0.000 0.530 46 S N 0.252 115.747 115.700 -0.342 0.000 2.426 46 S HA 0.518 4.987 4.470 -0.002 0.000 0.236 46 S C 1.518 176.044 174.600 -0.124 0.000 1.368 46 S CA 0.196 58.219 58.200 -0.294 0.000 1.154 46 S CB 0.377 63.315 63.200 -0.437 0.000 1.037 46 S HN 0.983 nan 8.310 nan 0.000 0.481 47 I N 5.243 125.740 120.570 -0.121 0.000 2.182 47 I HA -0.260 3.909 4.170 -0.002 0.000 0.248 47 I C 2.350 178.437 176.117 -0.049 0.000 1.073 47 I CA 2.728 63.972 61.300 -0.095 0.000 1.335 47 I CB -0.773 37.154 38.000 -0.121 0.000 1.031 47 I HN 0.831 nan 8.210 nan 0.000 0.420 48 S N 0.490 116.186 115.700 -0.006 0.000 2.354 48 S HA -0.283 4.186 4.470 -0.002 0.000 0.219 48 S C 2.189 176.831 174.600 0.070 0.000 1.035 48 S CA 1.708 59.930 58.200 0.038 0.000 1.037 48 S CB -1.500 61.757 63.200 0.094 0.000 0.956 48 S HN 0.596 nan 8.310 nan 0.000 0.428 49 L N 1.683 122.998 121.223 0.153 0.000 2.129 49 L HA -0.203 4.136 4.340 -0.002 0.000 0.212 49 L C 2.020 178.923 176.870 0.055 0.000 1.087 49 L CA 2.123 57.052 54.840 0.148 0.000 0.757 49 L CB -0.695 41.534 42.059 0.283 0.000 0.896 49 L HN 0.232 nan 8.230 nan 0.000 0.434 50 D N -0.371 120.037 120.400 0.013 0.000 2.087 50 D HA -0.212 4.427 4.640 -0.002 0.000 0.192 50 D C 2.250 178.547 176.300 -0.005 0.000 0.993 50 D CA 2.220 56.212 54.000 -0.014 0.000 0.828 50 D CB -0.320 40.455 40.800 -0.042 0.000 0.968 50 D HN 0.408 nan 8.370 nan 0.000 0.448 51 V N -0.971 118.941 119.914 -0.003 0.000 2.407 51 V HA -0.133 3.986 4.120 -0.002 0.000 0.248 51 V C 2.250 178.354 176.094 0.017 0.000 1.055 51 V CA 1.711 64.016 62.300 0.008 0.000 1.049 51 V CB -1.222 30.610 31.823 0.014 0.000 0.662 51 V HN 0.159 nan 8.190 nan 0.000 0.455 52 A N 0.966 123.799 122.820 0.023 0.000 1.958 52 A HA -0.171 4.148 4.320 -0.002 0.000 0.221 52 A C 2.240 179.828 177.584 0.007 0.000 1.178 52 A CA 2.498 54.548 52.037 0.023 0.000 0.642 52 A CB -0.830 18.189 19.000 0.032 0.000 0.816 52 A HN 0.621 nan 8.150 nan 0.000 0.453 53 L N -1.805 119.420 121.223 0.004 0.000 2.376 53 L HA 0.067 4.406 4.340 -0.002 0.000 0.219 53 L C 2.148 179.012 176.870 -0.009 0.000 1.133 53 L CA 0.654 55.489 54.840 -0.008 0.000 0.816 53 L CB -0.362 41.694 42.059 -0.006 0.000 0.933 53 L HN 0.652 nan 8.230 nan 0.000 0.449 54 G N 1.126 109.926 108.800 0.000 0.000 2.396 54 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.242 54 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.242 54 G C 0.918 175.819 174.900 0.003 0.000 1.069 54 G CA 0.628 45.730 45.100 0.003 0.000 0.633 54 G HN 0.502 nan 8.290 nan 0.000 0.517 55 I N -1.692 118.877 120.570 -0.002 0.000 3.976 55 I HA 0.575 4.744 4.170 -0.002 0.000 0.337 55 I C 1.543 177.657 176.117 -0.005 0.000 1.359 55 I CA 0.541 61.840 61.300 -0.002 0.000 1.098 55 I CB 0.147 38.146 38.000 -0.002 0.000 1.027 55 I HN 1.277 nan 8.210 nan 0.000 0.394 56 G N 1.342 110.137 108.800 -0.008 0.000 2.221 56 G HA2 0.034 3.993 3.960 -0.002 0.000 0.265 56 G HA3 0.034 3.993 3.960 -0.002 0.000 0.265 56 G C 0.345 175.233 174.900 -0.020 0.000 1.041 56 G CA 0.023 45.114 45.100 -0.016 0.000 0.807 56 G HN 1.354 nan 8.290 nan 0.000 0.502 57 G N -1.674 107.117 108.800 -0.015 0.000 2.350 57 G HA2 0.472 4.431 3.960 -0.002 0.000 0.305 57 G HA3 0.472 4.431 3.960 -0.002 0.000 0.305 57 G C -0.368 174.527 174.900 -0.008 0.000 1.479 57 G CA -0.596 44.494 45.100 -0.016 0.000 0.949 57 G HN 0.980 nan 8.290 nan 0.000 0.651 58 L N 2.235 123.455 121.223 -0.005 0.000 2.534 58 L HA 0.243 4.582 4.340 -0.002 0.000 0.271 58 L C -1.398 175.475 176.870 0.005 0.000 1.178 58 L CA -1.151 53.690 54.840 0.003 0.000 0.907 58 L CB 0.329 42.393 42.059 0.008 0.000 1.164 58 L HN 0.348 nan 8.230 nan 0.000 0.482 59 P HA 0.050 nan 4.420 nan 0.000 0.267 59 P C -0.517 176.791 177.300 0.014 0.000 1.205 59 P CA -0.032 63.074 63.100 0.010 0.000 0.765 59 P CB 0.564 32.272 31.700 0.013 0.000 0.828 60 R N 1.903 122.409 120.500 0.011 0.000 2.726 60 R HA 0.302 4.641 4.340 -0.002 0.000 0.272 60 R C 1.271 177.582 176.300 0.018 0.000 1.097 60 R CA 0.254 56.362 56.100 0.012 0.000 1.198 60 R CB -0.401 29.904 30.300 0.008 0.000 1.114 60 R HN 0.791 nan 8.270 nan 0.000 0.550 61 G N 1.024 109.835 108.800 0.019 0.000 2.283 61 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.280 61 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.280 61 G C -0.042 174.879 174.900 0.035 0.000 1.029 61 G CA 0.799 45.914 45.100 0.024 0.000 0.840 61 G HN 0.447 nan 8.290 nan 0.000 0.505 62 R N -1.462 119.062 120.500 0.041 0.000 2.725 62 R HA 0.638 4.977 4.340 -0.002 0.000 0.277 62 R C -0.317 176.029 176.300 0.076 0.000 0.987 62 R CA -0.409 55.725 56.100 0.057 0.000 0.901 62 R CB 1.984 32.312 30.300 0.047 0.000 1.207 62 R HN 0.599 nan 8.270 nan 0.000 0.463 63 V N 5.474 125.453 119.914 0.109 0.000 2.461 63 V HA 0.511 4.630 4.120 -0.002 0.000 0.275 63 V C -0.436 175.756 176.094 0.163 0.000 1.047 63 V CA -0.031 62.371 62.300 0.170 0.000 0.955 63 V CB 0.344 32.291 31.823 0.207 0.000 0.988 63 V HN 0.644 nan 8.190 nan 0.000 0.471 64 I N 5.698 126.376 120.570 0.181 0.000 2.646 64 I HA 0.574 4.743 4.170 -0.002 0.000 0.299 64 I C -0.406 175.830 176.117 0.198 0.000 1.036 64 I CA -0.669 60.713 61.300 0.138 0.000 1.074 64 I CB 2.193 40.239 38.000 0.077 0.000 1.258 64 I HN 0.753 nan 8.210 nan 0.000 0.430 65 E N 6.419 126.700 120.200 0.136 0.000 2.224 65 E HA 0.486 4.835 4.350 -0.002 0.000 0.265 65 E C -1.570 175.071 176.600 0.068 0.000 0.878 65 E CA -0.560 55.935 56.400 0.158 0.000 0.759 65 E CB 1.755 31.552 29.700 0.160 0.000 1.164 65 E HN 0.523 nan 8.360 nan 0.000 0.414 66 I N 6.239 126.863 120.570 0.089 0.000 2.503 66 I HA 0.217 4.386 4.170 -0.002 0.000 0.277 66 I C -0.831 175.340 176.117 0.090 0.000 1.078 66 I CA -0.970 60.347 61.300 0.029 0.000 1.184 66 I CB -0.224 37.808 38.000 0.052 0.000 1.353 66 I HN 0.497 nan 8.210 nan 0.000 0.490 67 Y N 3.713 124.043 120.300 0.051 0.000 2.403 67 Y HA 0.955 5.507 4.550 0.003 0.000 0.323 67 Y C 0.287 176.207 175.900 0.034 0.000 1.226 67 Y CA -1.283 56.841 58.100 0.040 0.000 1.235 67 Y CB 1.265 39.742 38.460 0.028 0.000 1.248 67 Y HN 0.465 nan 8.280 nan 0.000 0.489 68 G N 1.474 110.480 108.800 0.344 0.000 2.342 68 G HA2 0.447 4.406 3.960 -0.002 0.000 0.297 68 G HA3 0.447 4.406 3.960 -0.002 0.000 0.297 68 G C -3.455 171.523 174.900 0.129 0.000 1.313 68 G CA -1.297 43.940 45.100 0.228 0.000 0.830 68 G HN 0.481 nan 8.290 nan 0.000 0.506 69 P HA 0.354 nan 4.420 nan 0.000 0.323 69 P C -0.387 176.940 177.300 0.044 0.000 1.309 69 P CA -0.387 62.743 63.100 0.051 0.000 0.739 69 P CB 0.506 32.228 31.700 0.038 0.000 1.454 70 E N -0.621 119.596 120.200 0.028 0.000 2.283 70 E HA 0.290 4.639 4.350 -0.002 0.000 0.271 70 E C -0.193 176.418 176.600 0.018 0.000 1.031 70 E CA -0.353 56.060 56.400 0.021 0.000 0.868 70 E CB 0.392 30.099 29.700 0.011 0.000 1.094 70 E HN 0.290 nan 8.360 nan 0.000 0.401 71 S N 0.911 116.619 115.700 0.012 0.000 3.706 71 S HA -0.189 4.281 4.470 -0.002 0.000 0.363 71 S C 0.447 175.061 174.600 0.023 0.000 0.999 71 S CA 0.698 58.902 58.200 0.007 0.000 1.143 71 S CB -1.198 62.003 63.200 0.002 0.000 0.902 71 S HN 0.558 nan 8.310 nan 0.000 0.476 72 S N -0.280 115.442 115.700 0.037 0.000 2.497 72 S HA 0.486 4.955 4.470 -0.002 0.000 0.221 72 S C 1.668 176.315 174.600 0.077 0.000 1.037 72 S CA 0.442 58.673 58.200 0.052 0.000 0.920 72 S CB 0.689 63.925 63.200 0.059 0.000 0.800 72 S HN 1.960 nan 8.310 nan 0.000 0.505 73 G N 1.673 110.522 108.800 0.080 0.000 2.154 73 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.186 73 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.186 73 G C 0.671 175.652 174.900 0.135 0.000 1.000 73 G CA 0.337 45.509 45.100 0.120 0.000 0.664 73 G HN 0.388 nan 8.290 nan 0.000 0.513 74 K N 0.233 120.697 120.400 0.106 0.000 1.991 74 K HA -0.114 4.205 4.320 -0.002 0.000 0.212 74 K C 2.942 179.606 176.600 0.107 0.000 1.049 74 K CA 2.344 58.694 56.287 0.106 0.000 0.932 74 K CB -0.487 32.069 32.500 0.093 0.000 0.717 74 K HN 0.580 nan 8.250 nan 0.000 0.441 75 T N -0.803 113.808 114.554 0.095 0.000 2.720 75 T HA -0.180 4.169 4.350 -0.002 0.000 0.268 75 T C 2.061 176.836 174.700 0.124 0.000 1.037 75 T CA 2.014 64.182 62.100 0.114 0.000 1.144 75 T CB -0.996 67.935 68.868 0.105 0.000 0.864 75 T HN 0.098 nan 8.240 nan 0.000 0.444 76 T N 1.798 116.426 114.554 0.122 0.000 2.665 76 T HA -0.115 4.234 4.350 -0.002 0.000 0.268 76 T C 2.103 176.872 174.700 0.115 0.000 1.035 76 T CA 1.540 63.733 62.100 0.155 0.000 1.151 76 T CB -0.800 68.186 68.868 0.196 0.000 0.862 76 T HN 0.277 nan 8.240 nan 0.000 0.438 77 V N 1.569 121.565 119.914 0.137 0.000 2.261 77 V HA -0.168 3.951 4.120 -0.002 0.000 0.246 77 V C 2.893 179.051 176.094 0.106 0.000 1.047 77 V CA 1.751 64.121 62.300 0.117 0.000 1.015 77 V CB -1.228 30.665 31.823 0.116 0.000 0.642 77 V HN 0.557 nan 8.190 nan 0.000 0.446 78 A N -0.669 122.212 122.820 0.102 0.000 2.024 78 A HA -0.171 4.148 4.320 -0.002 0.000 0.220 78 A C 2.212 179.859 177.584 0.106 0.000 1.164 78 A CA 1.774 53.868 52.037 0.096 0.000 0.643 78 A CB -0.483 18.577 19.000 0.099 0.000 0.806 78 A HN 0.521 nan 8.150 nan 0.000 0.451 79 L N -2.033 119.249 121.223 0.099 0.000 2.044 79 L HA -0.116 4.223 4.340 -0.002 0.000 0.205 79 L C 2.615 179.493 176.870 0.014 0.000 1.075 79 L CA 1.124 55.993 54.840 0.048 0.000 0.747 79 L CB -0.764 41.303 42.059 0.013 0.000 0.903 79 L HN 0.428 nan 8.230 nan 0.000 0.435 80 H N 0.111 119.174 119.070 -0.012 0.000 2.394 80 H HA -0.186 4.369 4.556 -0.002 0.000 0.297 80 H C 2.184 177.484 175.328 -0.047 0.000 1.113 80 H CA 1.556 57.569 56.048 -0.059 0.000 1.277 80 H CB -0.024 29.677 29.762 -0.102 0.000 1.370 80 H HN 0.364 nan 8.280 nan 0.000 0.506 81 A N 0.206 123.087 122.820 0.100 0.000 1.933 81 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 81 A C 2.887 180.492 177.584 0.036 0.000 1.175 81 A CA 1.592 53.659 52.037 0.049 0.000 0.628 81 A CB -0.744 18.281 19.000 0.043 0.000 0.814 81 A HN 0.240 nan 8.150 nan 0.000 0.444 82 V N -0.183 119.756 119.914 0.041 0.000 2.358 82 V HA -0.217 3.902 4.120 -0.002 0.000 0.246 82 V C 3.045 179.143 176.094 0.008 0.000 1.047 82 V CA 1.767 64.083 62.300 0.027 0.000 1.035 82 V CB -1.263 30.581 31.823 0.035 0.000 0.658 82 V HN 0.621 nan 8.190 nan 0.000 0.452 83 A N 0.841 123.664 122.820 0.004 0.000 1.865 83 A HA -0.273 4.046 4.320 -0.002 0.000 0.217 83 A C 2.089 179.672 177.584 -0.001 0.000 1.191 83 A CA 2.332 54.365 52.037 -0.005 0.000 0.623 83 A CB -0.775 18.230 19.000 0.007 0.000 0.826 83 A HN 0.600 nan 8.150 nan 0.000 0.444 84 N N 0.458 119.162 118.700 0.008 0.000 2.058 84 N HA -0.126 4.613 4.740 -0.002 0.000 0.191 84 N C 1.922 177.428 175.510 -0.008 0.000 1.037 84 N CA 1.769 54.815 53.050 -0.007 0.000 0.848 84 N CB -0.829 37.649 38.487 -0.014 0.000 1.021 84 N HN 0.476 nan 8.380 nan 0.000 0.422 85 A N 1.267 124.085 122.820 -0.002 0.000 1.948 85 A HA -0.214 4.105 4.320 -0.002 0.000 0.220 85 A C 2.208 179.789 177.584 -0.005 0.000 1.177 85 A CA 1.505 53.540 52.037 -0.002 0.000 0.636 85 A CB -0.569 18.433 19.000 0.003 0.000 0.815 85 A HN 0.382 nan 8.150 nan 0.000 0.449 86 Q N -1.036 118.760 119.800 -0.006 0.000 2.020 86 Q HA 0.003 4.342 4.340 -0.002 0.000 0.198 86 Q C 2.339 178.331 176.000 -0.013 0.000 0.974 86 Q CA 1.048 56.845 55.803 -0.010 0.000 0.829 86 Q CB -0.372 28.357 28.738 -0.015 0.000 0.894 86 Q HN 0.650 nan 8.270 nan 0.000 0.433 87 A N 0.647 123.458 122.820 -0.016 0.000 2.245 87 A HA -0.071 4.248 4.320 -0.002 0.000 0.217 87 A C 1.531 179.105 177.584 -0.017 0.000 1.171 87 A CA 1.456 53.482 52.037 -0.018 0.000 0.688 87 A CB -0.323 18.665 19.000 -0.020 0.000 0.781 87 A HN 0.331 nan 8.150 nan 0.000 0.479 88 A N -1.520 121.291 122.820 -0.014 0.000 2.676 88 A HA 0.508 4.827 4.320 -0.002 0.000 0.297 88 A C 1.140 178.718 177.584 -0.010 0.000 1.132 88 A CA 0.560 52.589 52.037 -0.013 0.000 0.972 88 A CB -0.896 18.096 19.000 -0.013 0.000 1.197 88 A HN 1.857 nan 8.150 nan 0.000 0.524 89 G N -0.440 108.353 108.800 -0.011 0.000 2.353 89 G HA2 0.183 4.142 3.960 -0.002 0.000 0.294 89 G HA3 0.183 4.142 3.960 -0.002 0.000 0.294 89 G C 0.388 175.284 174.900 -0.007 0.000 1.077 89 G CA 0.314 45.408 45.100 -0.009 0.000 1.098 89 G HN 1.562 nan 8.290 nan 0.000 0.511 90 G N -0.808 107.988 108.800 -0.007 0.000 2.524 90 G HA2 0.710 4.669 3.960 -0.002 0.000 0.310 90 G HA3 0.710 4.669 3.960 -0.002 0.000 0.310 90 G C -0.305 174.593 174.900 -0.003 0.000 1.279 90 G CA -1.156 43.942 45.100 -0.004 0.000 0.974 90 G HN 0.654 nan 8.290 nan 0.000 0.484 91 I N 1.746 122.315 120.570 -0.001 0.000 2.312 91 I HA 0.466 4.635 4.170 -0.002 0.000 0.290 91 I C 0.628 176.748 176.117 0.005 0.000 1.008 91 I CA -0.584 60.716 61.300 0.000 0.000 1.226 91 I CB 1.632 39.632 38.000 -0.000 0.000 1.371 91 I HN 0.514 nan 8.210 nan 0.000 0.468 92 A N 5.489 128.314 122.820 0.010 0.000 2.306 92 A HA 0.883 5.202 4.320 -0.002 0.000 0.314 92 A C -0.253 177.354 177.584 0.039 0.000 1.164 92 A CA -0.471 51.581 52.037 0.025 0.000 0.822 92 A CB 1.102 20.120 19.000 0.031 0.000 1.130 92 A HN 0.801 nan 8.150 nan 0.000 0.496 93 A N 1.533 124.383 122.820 0.051 0.000 2.357 93 A HA 0.616 4.935 4.320 -0.002 0.000 0.295 93 A C -1.188 176.458 177.584 0.103 0.000 1.121 93 A CA -0.290 51.785 52.037 0.062 0.000 0.742 93 A CB 0.389 19.399 19.000 0.016 0.000 1.181 93 A HN 0.930 nan 8.150 nan 0.000 0.454 94 F N 4.604 124.532 119.950 -0.036 0.000 2.334 94 F HA 0.448 4.974 4.527 -0.001 0.000 0.367 94 F C -0.051 175.731 175.800 -0.031 0.000 1.115 94 F CA -0.763 57.216 58.000 -0.035 0.000 1.116 94 F CB 0.837 39.824 39.000 -0.022 0.000 1.230 94 F HN 0.416 nan 8.300 nan 0.000 0.484 95 I N 4.893 125.324 120.570 -0.231 0.000 2.206 95 I HA 0.047 4.216 4.170 -0.002 0.000 0.292 95 I C 0.028 176.030 176.117 -0.192 0.000 1.156 95 I CA -0.298 60.912 61.300 -0.149 0.000 1.356 95 I CB -0.721 37.189 38.000 -0.149 0.000 1.494 95 I HN 0.500 nan 8.210 nan 0.000 0.601 96 D N 4.445 124.818 120.400 -0.044 0.000 2.425 96 D HA 0.327 4.966 4.640 -0.002 0.000 0.247 96 D C 0.682 177.060 176.300 0.129 0.000 1.147 96 D CA 0.261 54.299 54.000 0.064 0.000 0.879 96 D CB 1.152 42.121 40.800 0.281 0.000 1.179 96 D HN 0.593 nan 8.370 nan 0.000 0.456 97 A N 3.822 126.718 122.820 0.128 0.000 2.704 97 A HA 0.133 4.452 4.320 -0.002 0.000 0.260 97 A C 1.082 178.652 177.584 -0.025 0.000 1.144 97 A CA -0.357 51.753 52.037 0.121 0.000 0.985 97 A CB 0.369 19.389 19.000 0.032 0.000 1.256 97 A HN 0.522 nan 8.150 nan 0.000 0.598 98 E N -0.231 119.987 120.200 0.029 0.000 2.391 98 E HA 0.113 4.462 4.350 -0.002 0.000 0.206 98 E C -0.589 175.958 176.600 -0.087 0.000 0.851 98 E CA 0.446 56.784 56.400 -0.104 0.000 1.059 98 E CB -0.102 29.598 29.700 0.001 0.000 1.065 98 E HN 0.777 nan 8.360 nan 0.000 0.512 99 H N -0.676 118.432 119.070 0.064 0.000 2.819 99 H HA -0.174 4.383 4.556 0.000 0.000 0.315 99 H C 0.669 176.028 175.328 0.051 0.000 1.242 99 H CA 0.042 56.128 56.048 0.063 0.000 1.157 99 H CB -1.464 28.321 29.762 0.039 0.000 1.451 99 H HN 0.234 nan 8.280 nan 0.000 0.430 100 A N 0.396 123.316 122.820 0.166 0.000 2.127 100 A HA 0.204 4.523 4.320 -0.002 0.000 0.204 100 A C 0.981 178.606 177.584 0.068 0.000 1.243 100 A CA -0.068 52.022 52.037 0.090 0.000 0.887 100 A CB 0.512 19.547 19.000 0.058 0.000 0.933 100 A HN 0.233 nan 8.150 nan 0.000 0.479 101 L N 1.572 122.859 121.223 0.107 0.000 2.693 101 L HA 0.031 4.370 4.340 -0.002 0.000 0.292 101 L C -0.628 176.226 176.870 -0.026 0.000 1.243 101 L CA 0.607 55.458 54.840 0.019 0.000 0.903 101 L CB -0.183 41.837 42.059 -0.065 0.000 1.160 101 L HN 0.300 nan 8.230 nan 0.000 0.496 102 D N 6.324 126.700 120.400 -0.039 0.000 2.381 102 D HA 0.393 5.032 4.640 -0.002 0.000 0.235 102 D C -2.050 174.243 176.300 -0.010 0.000 1.068 102 D CA -2.087 51.905 54.000 -0.014 0.000 0.832 102 D CB 1.876 42.678 40.800 0.005 0.000 1.101 102 D HN 0.332 nan 8.370 nan 0.000 0.515 103 P HA -0.081 nan 4.420 nan 0.000 0.216 103 P C 1.065 178.350 177.300 -0.024 0.000 1.153 103 P CA 0.724 63.793 63.100 -0.052 0.000 0.848 103 P CB 0.456 32.123 31.700 -0.055 0.000 0.787 104 E N -1.378 118.822 120.200 0.000 0.000 2.160 104 E HA -0.222 4.127 4.350 -0.002 0.000 0.195 104 E C 1.939 178.553 176.600 0.023 0.000 0.991 104 E CA 1.245 57.648 56.400 0.005 0.000 0.810 104 E CB -0.801 28.909 29.700 0.016 0.000 0.742 104 E HN 0.433 nan 8.360 nan 0.000 0.466 105 Y N 0.744 121.001 120.300 -0.072 0.000 2.337 105 Y HA -0.004 4.546 4.550 -0.000 0.000 0.293 105 Y C 2.190 178.026 175.900 -0.107 0.000 1.123 105 Y CA 1.109 59.162 58.100 -0.079 0.000 1.201 105 Y CB -0.091 38.327 38.460 -0.071 0.000 1.011 105 Y HN -0.005 nan 8.280 nan 0.000 0.545 106 A N 0.989 123.803 122.820 -0.010 0.000 1.841 106 A HA -0.126 4.193 4.320 -0.002 0.000 0.214 106 A C 2.328 179.813 177.584 -0.165 0.000 1.195 106 A CA 2.562 54.533 52.037 -0.110 0.000 0.611 106 A CB -1.439 17.503 19.000 -0.097 0.000 0.835 106 A HN 0.400 nan 8.150 nan 0.000 0.443 107 K N 0.284 120.612 120.400 -0.120 0.000 2.160 107 K HA -0.131 4.188 4.320 -0.002 0.000 0.206 107 K C 1.882 178.404 176.600 -0.129 0.000 1.047 107 K CA 2.159 58.381 56.287 -0.107 0.000 0.930 107 K CB -0.756 31.697 32.500 -0.078 0.000 0.720 107 K HN 0.566 nan 8.250 nan 0.000 0.450 108 K N -0.216 120.083 120.400 -0.169 0.000 2.522 108 K HA 0.206 4.526 4.320 -0.002 0.000 0.194 108 K C 0.949 177.400 176.600 -0.247 0.000 1.026 108 K CA 0.182 56.357 56.287 -0.187 0.000 1.119 108 K CB -0.167 32.216 32.500 -0.195 0.000 0.856 108 K HN 0.425 nan 8.250 nan 0.000 0.513 109 L N -2.004 119.062 121.223 -0.262 0.000 2.878 109 L HA 0.237 4.576 4.340 -0.002 0.000 0.253 109 L C 1.024 177.811 176.870 -0.138 0.000 1.135 109 L CA 0.444 55.116 54.840 -0.280 0.000 0.943 109 L CB 1.132 42.903 42.059 -0.481 0.000 1.307 109 L HN 0.394 nan 8.230 nan 0.000 0.545 110 G N -0.171 108.560 108.800 -0.115 0.000 2.318 110 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.172 110 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.172 110 G C 0.135 174.997 174.900 -0.063 0.000 1.002 110 G CA -0.249 44.811 45.100 -0.067 0.000 0.697 110 G HN -0.040 nan 8.290 nan 0.000 0.483 111 V N 1.686 121.550 119.914 -0.084 0.000 2.715 111 V HA 0.363 4.482 4.120 -0.002 0.000 0.299 111 V C 0.426 176.481 176.094 -0.066 0.000 1.054 111 V CA 0.347 62.603 62.300 -0.073 0.000 1.077 111 V CB 1.642 33.408 31.823 -0.095 0.000 0.972 111 V HN 0.270 nan 8.190 nan 0.000 0.484 112 D N 2.949 123.317 120.400 -0.053 0.000 2.639 112 D HA 0.134 4.773 4.640 -0.002 0.000 0.233 112 D C 1.542 177.812 176.300 -0.051 0.000 1.161 112 D CA 0.293 54.265 54.000 -0.046 0.000 1.003 112 D CB 0.623 41.402 40.800 -0.034 0.000 1.034 112 D HN 0.797 nan 8.370 nan 0.000 0.514 113 T N -0.523 113.993 114.554 -0.064 0.000 2.624 113 T HA -0.276 4.073 4.350 -0.002 0.000 0.268 113 T C 1.418 176.086 174.700 -0.054 0.000 1.041 113 T CA 1.184 63.241 62.100 -0.072 0.000 1.159 113 T CB -0.138 68.683 68.868 -0.077 0.000 0.863 113 T HN 0.202 nan 8.240 nan 0.000 0.434 114 D N 2.336 122.710 120.400 -0.044 0.000 2.170 114 D HA -0.110 4.529 4.640 -0.002 0.000 0.193 114 D C 1.785 178.068 176.300 -0.028 0.000 1.004 114 D CA 2.002 55.982 54.000 -0.034 0.000 0.860 114 D CB -0.471 40.311 40.800 -0.029 0.000 0.931 114 D HN 0.704 nan 8.370 nan 0.000 0.448 115 S N -0.185 115.499 115.700 -0.028 0.000 2.489 115 S HA 0.361 4.830 4.470 -0.002 0.000 0.237 115 S C 0.104 174.692 174.600 -0.020 0.000 1.220 115 S CA -0.682 57.506 58.200 -0.021 0.000 1.231 115 S CB -0.109 63.080 63.200 -0.018 0.000 0.900 115 S HN 0.160 nan 8.310 nan 0.000 0.492 116 L N 2.019 123.228 121.223 -0.024 0.000 2.343 116 L HA 0.527 4.866 4.340 -0.002 0.000 0.278 116 L C -0.830 176.038 176.870 -0.002 0.000 0.996 116 L CA -1.043 53.786 54.840 -0.019 0.000 0.831 116 L CB 1.253 43.282 42.059 -0.049 0.000 1.232 116 L HN 0.369 nan 8.230 nan 0.000 0.413 117 L N 5.822 127.055 121.223 0.017 0.000 2.433 117 L HA 0.219 4.558 4.340 -0.002 0.000 0.275 117 L C -0.105 176.803 176.870 0.062 0.000 1.128 117 L CA 0.113 54.969 54.840 0.027 0.000 0.875 117 L CB 1.171 43.244 42.059 0.024 0.000 1.171 117 L HN 0.390 nan 8.230 nan 0.000 0.463 118 V N 3.800 123.747 119.914 0.055 0.000 2.680 118 V HA 0.664 4.783 4.120 -0.002 0.000 0.309 118 V C -0.406 175.727 176.094 0.065 0.000 1.052 118 V CA -0.132 62.228 62.300 0.101 0.000 0.908 118 V CB 2.335 34.200 31.823 0.069 0.000 1.001 118 V HN 0.805 nan 8.190 nan 0.000 0.431 119 S N 4.743 120.487 115.700 0.074 0.000 2.548 119 S HA 0.564 5.033 4.470 -0.002 0.000 0.276 119 S C -1.114 173.503 174.600 0.029 0.000 1.129 119 S CA -0.614 57.605 58.200 0.032 0.000 0.931 119 S CB 1.937 65.148 63.200 0.019 0.000 1.068 119 S HN 0.823 nan 8.310 nan 0.000 0.480 120 Q N 3.761 123.561 119.800 0.000 0.000 2.644 120 Q HA 0.331 4.670 4.340 -0.002 0.000 0.245 120 Q C -2.444 173.566 176.000 0.016 0.000 1.064 120 Q CA -1.790 54.007 55.803 -0.009 0.000 0.860 120 Q CB 1.032 29.689 28.738 -0.136 0.000 1.145 120 Q HN 0.464 nan 8.270 nan 0.000 0.515 121 P HA -0.092 nan 4.420 nan 0.000 0.271 121 P C -0.029 177.305 177.300 0.055 0.000 1.233 121 P CA 0.187 63.309 63.100 0.036 0.000 0.795 121 P CB 0.785 32.504 31.700 0.032 0.000 0.936 122 D N -1.612 118.814 120.400 0.043 0.000 2.449 122 D HA 0.052 4.691 4.640 -0.002 0.000 0.210 122 D C 0.382 176.707 176.300 0.042 0.000 1.094 122 D CA 0.730 54.759 54.000 0.049 0.000 0.846 122 D CB 0.515 41.335 40.800 0.034 0.000 1.003 122 D HN 0.480 nan 8.370 nan 0.000 0.504 123 T N -3.855 110.720 114.554 0.035 0.000 2.841 123 T HA 0.482 4.831 4.350 -0.002 0.000 0.296 123 T C 1.221 175.938 174.700 0.029 0.000 1.166 123 T CA -0.482 61.636 62.100 0.029 0.000 1.007 123 T CB 1.721 70.603 68.868 0.024 0.000 1.253 123 T HN -0.146 nan 8.240 nan 0.000 0.511 124 G N 0.100 108.916 108.800 0.027 0.000 2.402 124 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.216 124 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.216 124 G C 1.016 175.934 174.900 0.030 0.000 1.162 124 G CA 0.798 45.916 45.100 0.030 0.000 0.777 124 G HN 0.813 nan 8.290 nan 0.000 0.539 125 E N -0.047 120.167 120.200 0.025 0.000 2.110 125 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 125 E C 2.400 179.012 176.600 0.020 0.000 0.988 125 E CA 1.269 57.682 56.400 0.022 0.000 0.804 125 E CB -0.197 29.514 29.700 0.018 0.000 0.745 125 E HN 0.665 nan 8.360 nan 0.000 0.458 126 Q N 0.459 120.270 119.800 0.020 0.000 2.119 126 Q HA -0.132 4.207 4.340 -0.002 0.000 0.201 126 Q C 2.065 178.074 176.000 0.016 0.000 0.972 126 Q CA 1.511 57.324 55.803 0.017 0.000 0.847 126 Q CB -0.161 28.588 28.738 0.018 0.000 0.903 126 Q HN 0.270 nan 8.270 nan 0.000 0.433 127 A N 0.698 123.530 122.820 0.020 0.000 1.877 127 A HA -0.118 4.201 4.320 -0.002 0.000 0.216 127 A C 1.878 179.470 177.584 0.013 0.000 1.186 127 A CA 1.248 53.293 52.037 0.015 0.000 0.620 127 A CB -0.574 18.438 19.000 0.020 0.000 0.822 127 A HN 0.453 nan 8.150 nan 0.000 0.443 128 L N -0.576 120.664 121.223 0.029 0.000 2.627 128 L HA 0.044 4.383 4.340 -0.002 0.000 0.233 128 L C 2.076 178.959 176.870 0.023 0.000 1.144 128 L CA 0.269 55.132 54.840 0.039 0.000 0.892 128 L CB 0.022 42.116 42.059 0.059 0.000 1.039 128 L HN 0.298 nan 8.230 nan 0.000 0.442 129 E N 0.169 120.377 120.200 0.014 0.000 2.121 129 E HA 0.027 4.376 4.350 -0.002 0.000 0.194 129 E C 2.012 178.614 176.600 0.004 0.000 0.940 129 E CA 0.670 57.076 56.400 0.009 0.000 0.884 129 E CB -0.122 29.584 29.700 0.009 0.000 0.874 129 E HN 0.426 nan 8.360 nan 0.000 0.471 130 I N -0.423 120.149 120.570 0.003 0.000 2.953 130 I HA -0.077 4.092 4.170 -0.002 0.000 0.271 130 I C 1.679 177.792 176.117 -0.007 0.000 1.286 130 I CA 1.515 62.815 61.300 -0.001 0.000 1.449 130 I CB -0.229 37.771 38.000 0.001 0.000 1.086 130 I HN -0.029 nan 8.210 nan 0.000 0.483 131 A N 0.691 123.505 122.820 -0.010 0.000 1.963 131 A HA -0.047 4.272 4.320 -0.002 0.000 0.207 131 A C 2.140 179.714 177.584 -0.016 0.000 1.243 131 A CA 0.781 52.804 52.037 -0.024 0.000 0.728 131 A CB -0.759 18.216 19.000 -0.042 0.000 0.895 131 A HN 0.569 nan 8.150 nan 0.000 0.467 132 D N -0.474 119.925 120.400 -0.003 0.000 2.219 132 D HA -0.127 4.512 4.640 -0.002 0.000 0.205 132 D C 1.789 178.088 176.300 -0.002 0.000 0.970 132 D CA 1.076 55.076 54.000 0.001 0.000 0.851 132 D CB -0.098 40.705 40.800 0.006 0.000 0.943 132 D HN 0.433 nan 8.370 nan 0.000 0.488 133 M N -0.270 119.329 119.600 -0.002 0.000 2.123 133 M HA -0.116 4.363 4.480 -0.002 0.000 0.263 133 M C 2.119 178.417 176.300 -0.003 0.000 1.069 133 M CA 0.693 55.992 55.300 -0.001 0.000 1.133 133 M CB 0.057 32.657 32.600 -0.001 0.000 1.356 133 M HN 0.032 nan 8.290 nan 0.000 0.415 134 L N -0.490 120.730 121.223 -0.006 0.000 2.201 134 L HA -0.128 4.211 4.340 -0.002 0.000 0.212 134 L C 2.100 178.966 176.870 -0.008 0.000 1.105 134 L CA 1.131 55.967 54.840 -0.007 0.000 0.775 134 L CB -0.552 41.502 42.059 -0.010 0.000 0.913 134 L HN 0.083 nan 8.230 nan 0.000 0.440 135 V N -0.733 119.176 119.914 -0.009 0.000 2.379 135 V HA -0.228 3.891 4.120 -0.002 0.000 0.245 135 V C 2.511 178.604 176.094 -0.002 0.000 1.044 135 V CA 1.479 63.775 62.300 -0.007 0.000 1.036 135 V CB -0.368 31.451 31.823 -0.006 0.000 0.664 135 V HN 0.425 nan 8.190 nan 0.000 0.453 136 R N 0.592 121.091 120.500 -0.001 0.000 2.189 136 R HA -0.083 4.256 4.340 -0.002 0.000 0.223 136 R C 2.300 178.600 176.300 0.000 0.000 1.092 136 R CA 1.301 57.401 56.100 0.000 0.000 0.989 136 R CB -0.449 29.852 30.300 0.001 0.000 0.876 136 R HN 0.660 nan 8.270 nan 0.000 0.457 137 S N 0.245 115.945 115.700 -0.001 0.000 2.595 137 S HA -0.040 4.429 4.470 -0.002 0.000 0.235 137 S C 1.541 176.141 174.600 -0.000 0.000 0.974 137 S CA 0.540 58.740 58.200 -0.001 0.000 0.942 137 S CB -0.296 62.904 63.200 -0.001 0.000 0.766 137 S HN 0.493 nan 8.310 nan 0.000 0.536 138 G N 0.660 109.460 108.800 -0.000 0.000 2.361 138 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.294 138 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.294 138 G C 0.731 175.631 174.900 -0.000 0.000 1.004 138 G CA 0.411 45.511 45.100 0.000 0.000 0.870 138 G HN 1.235 nan 8.290 nan 0.000 0.510 139 A N -1.343 121.477 122.820 -0.001 0.000 2.085 139 A HA 0.652 4.971 4.320 -0.002 0.000 0.208 139 A C 1.138 178.721 177.584 -0.001 0.000 1.191 139 A CA 0.486 52.523 52.037 -0.001 0.000 0.799 139 A CB 0.270 19.270 19.000 -0.001 0.000 0.877 139 A HN 0.386 nan 8.150 nan 0.000 0.473 140 L N 0.564 121.786 121.223 -0.002 0.000 2.439 140 L HA 0.330 4.669 4.340 -0.002 0.000 0.261 140 L C 0.341 177.210 176.870 -0.002 0.000 1.153 140 L CA 0.462 55.301 54.840 -0.002 0.000 0.808 140 L CB 0.574 42.630 42.059 -0.005 0.000 1.126 140 L HN 0.260 nan 8.230 nan 0.000 0.460 141 D N 0.197 120.596 120.400 -0.001 0.000 2.525 141 D HA 0.288 4.927 4.640 -0.002 0.000 0.248 141 D C 0.166 176.465 176.300 -0.001 0.000 1.000 141 D CA 0.438 54.438 54.000 -0.000 0.000 0.923 141 D CB 1.113 41.913 40.800 -0.000 0.000 1.101 141 D HN 0.352 nan 8.370 nan 0.000 0.493 142 I N 0.650 121.219 120.570 -0.001 0.000 2.656 142 I HA 0.436 4.605 4.170 -0.002 0.000 0.292 142 I C -1.998 174.112 176.117 -0.011 0.000 1.144 142 I CA -0.991 60.306 61.300 -0.005 0.000 1.038 142 I CB 2.332 40.334 38.000 0.004 0.000 1.244 142 I HN -0.156 nan 8.210 nan 0.000 0.420 143 I N 8.732 129.278 120.570 -0.040 0.000 2.512 143 I HA 0.498 4.667 4.170 -0.002 0.000 0.287 143 I C -1.549 174.484 176.117 -0.141 0.000 1.069 143 I CA -0.582 60.678 61.300 -0.066 0.000 1.056 143 I CB 1.772 39.724 38.000 -0.081 0.000 1.229 143 I HN 0.435 nan 8.210 nan 0.000 0.429 144 V N 5.627 125.456 119.914 -0.140 0.000 2.483 144 V HA 0.624 4.743 4.120 -0.002 0.000 0.295 144 V C -0.354 175.483 176.094 -0.428 0.000 1.035 144 V CA -0.505 61.645 62.300 -0.250 0.000 0.896 144 V CB 1.591 33.341 31.823 -0.122 0.000 0.986 144 V HN 0.606 nan 8.190 nan 0.000 0.447 145 I N 3.603 123.887 120.570 -0.477 0.000 2.355 145 I HA 0.373 4.542 4.170 -0.002 0.000 0.288 145 I C -0.242 175.661 176.117 -0.358 0.000 0.999 145 I CA -0.259 60.779 61.300 -0.437 0.000 1.163 145 I CB 1.424 39.173 38.000 -0.418 0.000 1.316 145 I HN 0.668 nan 8.210 nan 0.000 0.454 146 D N 4.957 125.101 120.400 -0.428 0.000 2.348 146 D HA 0.098 4.737 4.640 -0.002 0.000 0.253 146 D C 0.010 176.251 176.300 -0.099 0.000 1.161 146 D CA 0.651 54.495 54.000 -0.260 0.000 0.876 146 D CB 0.972 41.612 40.800 -0.268 0.000 1.160 146 D HN 0.572 nan 8.370 nan 0.000 0.459 147 S N 1.998 117.680 115.700 -0.029 0.000 3.681 147 S HA -0.135 4.334 4.470 -0.002 0.000 0.473 147 S C 1.514 176.138 174.600 0.041 0.000 0.830 147 S CA 0.107 58.315 58.200 0.013 0.000 1.355 147 S CB -1.064 62.135 63.200 -0.003 0.000 0.892 147 S HN 0.460 nan 8.310 nan 0.000 0.649 148 V N 0.791 120.760 119.914 0.091 0.000 2.495 148 V HA -0.402 3.717 4.120 -0.002 0.000 0.260 148 V C 2.530 178.657 176.094 0.055 0.000 1.097 148 V CA 2.737 65.103 62.300 0.110 0.000 1.105 148 V CB -1.079 30.814 31.823 0.117 0.000 0.678 148 V HN 0.991 nan 8.190 nan 0.000 0.469 149 A N -0.096 122.745 122.820 0.034 0.000 1.855 149 A HA -0.053 4.266 4.320 -0.002 0.000 0.215 149 A C 2.433 180.022 177.584 0.008 0.000 1.191 149 A CA 1.789 53.835 52.037 0.015 0.000 0.613 149 A CB -0.862 18.142 19.000 0.006 0.000 0.829 149 A HN 0.637 nan 8.150 nan 0.000 0.442 150 A N -0.893 121.927 122.820 -0.000 0.000 2.131 150 A HA 0.024 4.343 4.320 -0.002 0.000 0.220 150 A C 1.099 178.684 177.584 0.003 0.000 1.158 150 A CA 0.957 52.986 52.037 -0.013 0.000 0.665 150 A CB -0.561 18.418 19.000 -0.034 0.000 0.795 150 A HN 0.359 nan 8.150 nan 0.000 0.460 151 L N 1.365 122.600 121.223 0.020 0.000 2.858 151 L HA 0.065 4.404 4.340 -0.002 0.000 0.243 151 L C 0.682 177.566 176.870 0.024 0.000 1.416 151 L CA 0.000 54.858 54.840 0.030 0.000 1.182 151 L CB -1.403 40.687 42.059 0.052 0.000 1.564 151 L HN 0.325 nan 8.230 nan 0.000 0.436 152 V N -0.888 119.036 119.914 0.016 0.000 2.655 152 V HA 0.347 4.466 4.120 -0.002 0.000 0.300 152 V C -1.915 174.190 176.094 0.018 0.000 1.044 152 V CA -1.743 60.565 62.300 0.014 0.000 1.095 152 V CB 0.013 31.841 31.823 0.009 0.000 0.952 152 V HN 0.256 nan 8.190 nan 0.000 0.485 153 P HA 0.105 nan 4.420 nan 0.000 0.272 153 P C 0.861 178.173 177.300 0.020 0.000 1.243 153 P CA -0.103 63.008 63.100 0.020 0.000 0.803 153 P CB 0.396 32.108 31.700 0.020 0.000 0.974 154 R N 1.095 121.607 120.500 0.020 0.000 2.103 154 R HA -0.143 4.196 4.340 -0.002 0.000 0.234 154 R C 0.928 177.238 176.300 0.018 0.000 1.132 154 R CA 1.855 57.966 56.100 0.019 0.000 0.925 154 R CB -0.913 29.398 30.300 0.018 0.000 0.842 154 R HN 0.594 nan 8.270 nan 0.000 0.430 155 A N -0.066 122.766 122.820 0.020 0.000 2.262 155 A HA 0.086 4.405 4.320 -0.002 0.000 0.273 155 A C 0.572 178.167 177.584 0.019 0.000 1.202 155 A CA 0.424 52.473 52.037 0.019 0.000 0.811 155 A CB 0.265 19.280 19.000 0.024 0.000 1.159 155 A HN 0.635 nan 8.150 nan 0.000 0.505 156 E N -2.555 117.656 120.200 0.018 0.000 4.086 156 E HA -0.196 4.153 4.350 -0.002 0.000 0.363 156 E C 0.610 177.217 176.600 0.012 0.000 0.616 156 E CA 1.550 57.960 56.400 0.016 0.000 1.293 156 E CB -1.079 28.632 29.700 0.018 0.000 1.747 156 E HN 0.630 nan 8.360 nan 0.000 0.405 157 I N -0.404 120.174 120.570 0.013 0.000 4.181 157 I HA 0.067 4.236 4.170 -0.002 0.000 0.331 157 I C 1.692 177.815 176.117 0.011 0.000 1.312 157 I CA 0.272 61.579 61.300 0.012 0.000 1.146 157 I CB 0.134 38.143 38.000 0.015 0.000 1.074 157 I HN 0.098 nan 8.210 nan 0.000 0.402 158 E N 0.375 120.581 120.200 0.010 0.000 3.441 158 E HA 0.402 4.751 4.350 -0.002 0.000 0.195 158 E C 0.719 177.321 176.600 0.003 0.000 1.172 158 E CA 0.127 56.531 56.400 0.007 0.000 1.457 158 E CB 1.118 30.822 29.700 0.007 0.000 1.388 158 E HN 0.244 nan 8.360 nan 0.000 0.551 165 H N 0.765 119.835 119.070 0.000 0.000 2.272 165 H HA 0.556 5.109 4.556 -0.004 0.000 0.320 165 H C 1.528 176.856 175.328 0.000 0.000 1.072 165 H CA 1.896 57.944 56.048 0.000 0.000 1.458 165 H CB -0.679 29.083 29.762 0.000 0.000 1.456 165 H HN 0.852 nan 8.280 nan 0.000 0.551 166 V N 0.842 120.883 119.914 0.211 0.000 3.751 166 V HA 0.278 4.397 4.120 -0.002 0.000 0.279 166 V C 1.286 177.392 176.094 0.021 0.000 1.010 166 V CA 0.007 62.375 62.300 0.114 0.000 1.015 166 V CB -0.850 31.099 31.823 0.209 0.000 1.240 166 V HN 0.530 nan 8.190 nan 0.000 0.438 167 G N 0.572 109.383 108.800 0.020 0.000 2.093 167 G HA2 0.333 4.292 3.960 -0.002 0.000 0.257 167 G HA3 0.333 4.292 3.960 -0.002 0.000 0.257 167 G C -0.247 174.661 174.900 0.013 0.000 1.004 167 G CA 0.832 45.937 45.100 0.008 0.000 0.949 167 G HN 1.131 nan 8.290 nan 0.000 0.400 168 L N 1.207 122.431 121.223 0.003 0.000 2.491 168 L HA 0.483 4.822 4.340 -0.002 0.000 0.264 168 L C 1.650 178.524 176.870 0.008 0.000 1.053 168 L CA -0.842 54.002 54.840 0.007 0.000 0.858 168 L CB -0.242 41.817 42.059 0.000 0.000 1.519 168 L HN 0.569 nan 8.230 nan 0.000 0.508 169 Q N 0.270 120.075 119.800 0.008 0.000 2.124 169 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 169 Q C 2.026 178.030 176.000 0.007 0.000 0.977 169 Q CA 1.479 57.287 55.803 0.009 0.000 0.850 169 Q CB -0.597 28.146 28.738 0.009 0.000 0.901 169 Q HN 0.792 nan 8.270 nan 0.000 0.429 170 A N 1.601 124.424 122.820 0.004 0.000 1.969 170 A HA -0.360 3.959 4.320 -0.002 0.000 0.223 170 A C 2.392 179.982 177.584 0.011 0.000 1.218 170 A CA 3.046 55.086 52.037 0.005 0.000 0.667 170 A CB -1.051 17.948 19.000 -0.001 0.000 0.826 170 A HN 0.510 nan 8.150 nan 0.000 0.472 171 R N -1.601 118.904 120.500 0.008 0.000 2.146 171 R HA 0.405 4.744 4.340 -0.002 0.000 0.206 171 R C 2.077 178.385 176.300 0.012 0.000 1.049 171 R CA 1.126 57.233 56.100 0.012 0.000 1.029 171 R CB -1.410 28.894 30.300 0.006 0.000 0.949 171 R HN 0.569 nan 8.270 nan 0.000 0.471 172 L N 0.509 121.738 121.223 0.010 0.000 2.021 172 L HA -0.208 4.131 4.340 -0.002 0.000 0.215 172 L C 2.360 179.234 176.870 0.006 0.000 1.074 172 L CA 2.301 57.148 54.840 0.011 0.000 0.760 172 L CB -0.236 41.832 42.059 0.014 0.000 0.889 172 L HN 0.363 nan 8.230 nan 0.000 0.433 173 M N -1.886 117.715 119.600 0.002 0.000 2.156 173 M HA -0.111 4.368 4.480 -0.002 0.000 0.264 173 M C 2.368 178.653 176.300 -0.025 0.000 1.067 173 M CA 1.446 56.733 55.300 -0.021 0.000 1.131 173 M CB -0.986 31.595 32.600 -0.032 0.000 1.368 173 M HN 0.274 nan 8.290 nan 0.000 0.416 174 S N 0.402 116.116 115.700 0.023 0.000 2.343 174 S HA -0.149 4.320 4.470 -0.002 0.000 0.219 174 S C 1.853 176.461 174.600 0.013 0.000 1.033 174 S CA 1.001 59.247 58.200 0.078 0.000 1.014 174 S CB -0.269 62.989 63.200 0.095 0.000 0.915 174 S HN 0.425 nan 8.310 nan 0.000 0.435 175 Q N 1.398 121.202 119.800 0.007 0.000 1.967 175 Q HA -0.204 4.135 4.340 -0.002 0.000 0.210 175 Q C 2.575 178.549 176.000 -0.042 0.000 1.005 175 Q CA 1.896 57.695 55.803 -0.007 0.000 0.862 175 Q CB -1.140 27.599 28.738 0.000 0.000 0.939 175 Q HN 0.575 nan 8.270 nan 0.000 0.417 176 A N 1.094 123.890 122.820 -0.039 0.000 1.948 176 A HA -0.187 4.133 4.320 -0.002 0.000 0.220 176 A C 2.179 179.696 177.584 -0.112 0.000 1.177 176 A CA 1.396 53.406 52.037 -0.044 0.000 0.636 176 A CB -0.538 18.460 19.000 -0.003 0.000 0.815 176 A HN 0.267 nan 8.150 nan 0.000 0.449 177 L N -0.424 120.668 121.223 -0.218 0.000 2.005 177 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 177 L C 2.614 179.119 176.870 -0.609 0.000 1.072 177 L CA 2.240 56.786 54.840 -0.490 0.000 0.744 177 L CB -1.271 40.308 42.059 -0.799 0.000 0.895 177 L HN 0.597 nan 8.230 nan 0.000 0.433 178 R N 0.289 120.511 120.500 -0.463 0.000 2.127 178 R HA -0.205 4.134 4.340 -0.002 0.000 0.238 178 R C 2.113 178.345 176.300 -0.113 0.000 1.134 178 R CA 1.611 57.585 56.100 -0.209 0.000 0.975 178 R CB 0.065 30.369 30.300 0.007 0.000 0.865 178 R HN 0.326 nan 8.270 nan 0.000 0.447 179 K N -0.395 119.947 120.400 -0.096 0.000 2.211 179 K HA 0.000 4.319 4.320 -0.002 0.000 0.201 179 K C 1.936 178.507 176.600 -0.047 0.000 1.052 179 K CA 1.012 57.270 56.287 -0.048 0.000 0.973 179 K CB 0.047 32.530 32.500 -0.029 0.000 0.766 179 K HN 0.203 nan 8.250 nan 0.000 0.466 180 M N 0.584 120.143 119.600 -0.069 0.000 2.509 180 M HA -0.025 4.454 4.480 -0.002 0.000 0.250 180 M C 1.080 177.358 176.300 -0.037 0.000 1.132 180 M CA 0.942 56.220 55.300 -0.035 0.000 1.080 180 M CB 0.251 32.849 32.600 -0.003 0.000 1.408 180 M HN -0.001 nan 8.290 nan 0.000 0.484 181 T N 0.252 114.749 114.554 -0.095 0.000 2.701 181 T HA -0.037 4.313 4.350 -0.002 0.000 0.263 181 T C 1.652 176.355 174.700 0.005 0.000 1.040 181 T CA 1.648 63.717 62.100 -0.052 0.000 1.147 181 T CB -0.736 68.078 68.868 -0.090 0.000 0.865 181 T HN 0.631 nan 8.240 nan 0.000 0.426 182 G N 1.184 109.986 108.800 0.004 0.000 2.442 182 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.219 182 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.219 182 G C 1.766 176.675 174.900 0.016 0.000 1.141 182 G CA 1.088 46.201 45.100 0.022 0.000 0.763 182 G HN 0.578 nan 8.290 nan 0.000 0.554 183 A N 1.196 124.020 122.820 0.007 0.000 1.834 183 A HA -0.004 4.315 4.320 -0.002 0.000 0.216 183 A C 2.331 179.922 177.584 0.012 0.000 1.203 183 A CA 2.121 54.163 52.037 0.008 0.000 0.621 183 A CB -0.675 18.327 19.000 0.003 0.000 0.841 183 A HN 0.585 nan 8.150 nan 0.000 0.446 184 L N 0.112 121.344 121.223 0.015 0.000 2.265 184 L HA 0.024 4.363 4.340 -0.002 0.000 0.215 184 L C 2.430 179.313 176.870 0.022 0.000 1.117 184 L CA 1.891 56.742 54.840 0.017 0.000 0.782 184 L CB -2.441 39.631 42.059 0.022 0.000 0.914 184 L HN 0.476 nan 8.230 nan 0.000 0.441 185 N N 2.326 121.042 118.700 0.027 0.000 2.037 185 N HA -0.274 4.465 4.740 -0.002 0.000 0.196 185 N C 1.464 176.988 175.510 0.024 0.000 1.034 185 N CA 1.942 55.011 53.050 0.031 0.000 0.861 185 N CB -1.343 37.166 38.487 0.037 0.000 1.039 185 N HN 0.804 nan 8.380 nan 0.000 0.427 186 N N -1.895 116.816 118.700 0.019 0.000 2.376 186 N HA 0.293 5.032 4.740 -0.002 0.000 0.249 186 N C 0.358 175.875 175.510 0.012 0.000 1.140 186 N CA 0.402 53.461 53.050 0.015 0.000 0.870 186 N CB 0.926 39.421 38.487 0.014 0.000 1.124 186 N HN 0.322 nan 8.380 nan 0.000 0.505 187 S N -0.939 114.768 115.700 0.012 0.000 2.589 187 S HA 0.322 4.791 4.470 -0.002 0.000 0.235 187 S C 1.110 175.715 174.600 0.008 0.000 1.051 187 S CA 0.280 58.485 58.200 0.009 0.000 0.978 187 S CB -0.345 62.859 63.200 0.007 0.000 0.929 187 S HN 0.622 nan 8.310 nan 0.000 0.523 188 G N 1.739 110.545 108.800 0.011 0.000 2.221 188 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.265 188 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.265 188 G C -0.035 174.870 174.900 0.008 0.000 1.041 188 G CA 0.569 45.675 45.100 0.010 0.000 0.807 188 G HN 0.543 nan 8.290 nan 0.000 0.502 189 T N 0.910 115.469 114.554 0.008 0.000 2.842 189 T HA 0.501 4.850 4.350 -0.002 0.000 0.308 189 T C 0.396 175.100 174.700 0.007 0.000 1.041 189 T CA 0.383 62.486 62.100 0.004 0.000 0.964 189 T CB 1.572 70.440 68.868 -0.000 0.000 0.972 189 T HN 0.439 nan 8.240 nan 0.000 0.460 190 T N 2.697 117.255 114.554 0.007 0.000 2.930 190 T HA 0.465 4.814 4.350 -0.002 0.000 0.306 190 T C 0.140 174.838 174.700 -0.003 0.000 1.045 190 T CA -0.503 61.605 62.100 0.012 0.000 1.134 190 T CB 0.057 68.932 68.868 0.012 0.000 0.961 190 T HN 0.679 nan 8.240 nan 0.000 0.545 191 A N 6.274 129.099 122.820 0.008 0.000 2.267 191 A HA 0.621 4.940 4.320 -0.002 0.000 0.315 191 A C -0.087 177.466 177.584 -0.052 0.000 1.297 191 A CA -0.698 51.312 52.037 -0.045 0.000 0.865 191 A CB 0.298 19.300 19.000 0.004 0.000 1.165 191 A HN 0.887 nan 8.150 nan 0.000 0.513 192 I N 3.131 123.619 120.570 -0.138 0.000 2.315 192 I HA 0.302 4.471 4.170 -0.002 0.000 0.291 192 I C -0.594 175.375 176.117 -0.247 0.000 1.006 192 I CA -0.044 61.201 61.300 -0.090 0.000 1.265 192 I CB 0.784 38.753 38.000 -0.052 0.000 1.387 192 I HN 0.590 nan 8.210 nan 0.000 0.475 193 F N 6.457 126.407 119.950 0.000 0.000 2.410 193 F HA 0.572 5.098 4.527 -0.002 0.000 0.324 193 F C 0.324 176.127 175.800 0.005 0.000 1.093 193 F CA -0.446 57.552 58.000 -0.004 0.000 1.028 193 F CB 1.197 40.208 39.000 0.018 0.000 1.309 193 F HN 0.153 nan 8.300 nan 0.000 0.499 194 I N 1.607 122.288 120.570 0.184 0.000 2.548 194 I HA 0.206 4.375 4.170 -0.002 0.000 0.287 194 I C -1.006 175.196 176.117 0.141 0.000 1.103 194 I CA -0.469 60.904 61.300 0.121 0.000 1.049 194 I CB 1.832 39.856 38.000 0.040 0.000 1.232 194 I HN 0.572 nan 8.210 nan 0.000 0.429 195 N N 3.611 122.410 118.700 0.165 0.000 2.725 195 N HA 0.549 5.288 4.740 -0.002 0.000 0.312 195 N C -1.196 174.381 175.510 0.111 0.000 1.295 195 N CA -0.468 52.665 53.050 0.139 0.000 0.914 195 N CB 1.156 39.738 38.487 0.159 0.000 1.177 195 N HN 0.447 nan 8.380 nan 0.000 0.601 196 Q N 0.931 120.769 119.800 0.065 0.000 3.345 196 Q HA 0.272 4.611 4.340 -0.002 0.000 0.204 196 Q C -1.018 174.986 176.000 0.007 0.000 0.847 196 Q CA -0.138 55.693 55.803 0.046 0.000 0.780 196 Q CB 0.878 29.636 28.738 0.033 0.000 1.426 196 Q HN 0.468 nan 8.270 nan 0.000 0.460 213 G N 0.676 109.474 108.800 -0.004 0.000 2.777 213 G HA2 0.388 4.347 3.960 -0.002 0.000 0.211 213 G HA3 0.388 4.347 3.960 -0.002 0.000 0.211 213 G C 1.294 176.188 174.900 -0.010 0.000 1.149 213 G CA 0.682 45.780 45.100 -0.003 0.000 0.785 213 G HN 1.006 nan 8.290 nan 0.000 0.536 214 G N -0.024 108.768 108.800 -0.014 0.000 2.882 214 G HA2 0.285 4.244 3.960 -0.002 0.000 0.206 214 G HA3 0.285 4.244 3.960 -0.002 0.000 0.206 214 G C 1.326 176.227 174.900 0.002 0.000 1.155 214 G CA 1.047 46.135 45.100 -0.019 0.000 0.800 214 G HN 0.637 nan 8.290 nan 0.000 0.524 215 K N -0.417 119.999 120.400 0.026 0.000 2.404 215 K HA 0.720 5.039 4.320 -0.002 0.000 0.194 215 K C 1.856 178.539 176.600 0.138 0.000 1.023 215 K CA 1.047 57.376 56.287 0.070 0.000 1.094 215 K CB 0.089 32.620 32.500 0.052 0.000 0.841 215 K HN 0.407 nan 8.250 nan 0.000 0.523 216 A N -0.461 122.426 122.820 0.112 0.000 1.997 216 A HA 0.340 4.659 4.320 -0.002 0.000 0.198 216 A C 1.944 179.648 177.584 0.199 0.000 1.449 216 A CA 0.646 52.781 52.037 0.164 0.000 0.908 216 A CB -0.055 19.058 19.000 0.188 0.000 0.984 216 A HN 0.311 nan 8.150 nan 0.000 0.487 217 L N 1.017 122.290 121.223 0.084 0.000 2.127 217 L HA -0.088 4.251 4.340 -0.002 0.000 0.211 217 L C 2.153 179.042 176.870 0.032 0.000 1.089 217 L CA 2.583 57.420 54.840 -0.004 0.000 0.757 217 L CB -0.451 41.499 42.059 -0.181 0.000 0.899 217 L HN 0.479 nan 8.230 nan 0.000 0.434 218 K N -1.935 118.473 120.400 0.013 0.000 2.362 218 K HA -0.174 4.145 4.320 -0.002 0.000 0.200 218 K C 1.334 177.799 176.600 -0.226 0.000 1.046 218 K CA 1.357 57.595 56.287 -0.082 0.000 0.952 218 K CB -0.135 32.292 32.500 -0.122 0.000 0.753 218 K HN 0.344 nan 8.250 nan 0.000 0.466 219 F N -1.199 118.703 119.950 -0.080 0.000 2.724 219 F HA 0.182 4.707 4.527 -0.003 0.000 0.306 219 F C 0.814 176.471 175.800 -0.239 0.000 1.100 219 F CA -0.207 57.688 58.000 -0.176 0.000 1.255 219 F CB 0.515 39.357 39.000 -0.264 0.000 1.072 219 F HN -0.047 nan 8.300 nan 0.000 0.589 220 Y N -0.100 120.261 120.300 0.101 0.000 2.503 220 Y HA 0.458 5.007 4.550 -0.003 0.000 0.277 220 Y C 1.521 177.438 175.900 0.029 0.000 1.102 220 Y CA -0.233 57.898 58.100 0.052 0.000 1.261 220 Y CB -0.563 37.896 38.460 -0.000 0.000 1.096 220 Y HN -0.164 nan 8.280 nan 0.000 0.546 221 A N -0.177 122.729 122.820 0.144 0.000 2.462 221 A HA 0.249 4.569 4.320 -0.002 0.000 0.243 221 A C 1.165 178.786 177.584 0.061 0.000 1.076 221 A CA 0.559 52.654 52.037 0.097 0.000 0.773 221 A CB 0.170 19.206 19.000 0.061 0.000 1.010 221 A HN 0.310 nan 8.150 nan 0.000 0.493 222 S N 0.068 115.803 115.700 0.059 0.000 2.503 222 S HA 0.247 4.716 4.470 -0.002 0.000 0.215 222 S C 0.086 174.686 174.600 -0.001 0.000 1.003 222 S CA 0.268 58.487 58.200 0.032 0.000 0.910 222 S CB 0.236 63.463 63.200 0.045 0.000 0.790 222 S HN 0.557 nan 8.310 nan 0.000 0.514 223 V N 2.823 122.740 119.914 0.004 0.000 2.655 223 V HA 0.422 4.541 4.120 -0.002 0.000 0.301 223 V C -1.040 175.039 176.094 -0.024 0.000 1.082 223 V CA -0.781 61.505 62.300 -0.023 0.000 0.899 223 V CB 1.955 33.770 31.823 -0.014 0.000 1.014 223 V HN 0.167 nan 8.190 nan 0.000 0.429 224 R N 4.667 125.127 120.500 -0.067 0.000 2.439 224 R HA 0.702 5.041 4.340 -0.002 0.000 0.310 224 R C -1.677 174.508 176.300 -0.192 0.000 0.955 224 R CA -0.832 55.211 56.100 -0.095 0.000 0.853 224 R CB 2.287 32.548 30.300 -0.064 0.000 1.171 224 R HN 0.409 nan 8.270 nan 0.000 0.449 225 L N 2.106 123.190 121.223 -0.233 0.000 2.317 225 L HA 0.279 4.619 4.340 -0.002 0.000 0.281 225 L C 0.068 176.633 176.870 -0.508 0.000 1.024 225 L CA -0.125 54.559 54.840 -0.259 0.000 0.810 225 L CB 1.390 43.382 42.059 -0.111 0.000 1.240 225 L HN 0.489 nan 8.230 nan 0.000 0.427 226 D N 2.969 123.109 120.400 -0.433 0.000 2.472 226 D HA 0.210 4.849 4.640 -0.002 0.000 0.234 226 D C -1.221 175.001 176.300 -0.131 0.000 1.088 226 D CA -0.265 53.477 54.000 -0.431 0.000 0.882 226 D CB 1.214 41.863 40.800 -0.251 0.000 1.037 226 D HN 0.148 nan 8.370 nan 0.000 0.520 227 V N 5.722 125.600 119.914 -0.060 0.000 2.348 227 V HA 0.400 4.519 4.120 -0.002 0.000 0.270 227 V C 0.490 176.603 176.094 0.031 0.000 1.037 227 V CA -0.392 61.908 62.300 0.001 0.000 0.872 227 V CB 0.765 32.618 31.823 0.050 0.000 1.002 227 V HN 0.345 nan 8.190 nan 0.000 0.464 228 R N 3.776 124.279 120.500 0.004 0.000 2.628 228 R HA 0.516 4.855 4.340 -0.002 0.000 0.288 228 R C -0.424 175.869 176.300 -0.012 0.000 0.980 228 R CA -0.978 55.132 56.100 0.016 0.000 0.891 228 R CB 2.680 32.996 30.300 0.027 0.000 1.188 228 R HN 0.569 nan 8.270 nan 0.000 0.450 229 R N 2.309 122.810 120.500 0.002 0.000 2.347 229 R HA 0.213 4.552 4.340 -0.002 0.000 0.304 229 R C 0.900 177.193 176.300 -0.012 0.000 1.072 229 R CA 0.179 56.276 56.100 -0.005 0.000 0.980 229 R CB 0.666 30.973 30.300 0.012 0.000 0.986 229 R HN 0.676 nan 8.270 nan 0.000 0.448 230 I N 2.526 123.081 120.570 -0.026 0.000 2.956 230 I HA 0.232 4.401 4.170 -0.002 0.000 0.233 230 I C 1.052 177.164 176.117 -0.009 0.000 1.054 230 I CA 1.567 62.855 61.300 -0.021 0.000 1.456 230 I CB -1.297 36.681 38.000 -0.036 0.000 1.297 230 I HN 0.819 nan 8.210 nan 0.000 0.448 231 E N -0.871 119.323 120.200 -0.008 0.000 2.672 231 E HA 0.638 4.987 4.350 -0.002 0.000 0.235 231 E C 0.150 176.755 176.600 0.007 0.000 0.906 231 E CA 0.133 56.534 56.400 0.001 0.000 0.973 231 E CB 0.298 29.999 29.700 0.003 0.000 1.478 231 E HN 0.916 nan 8.360 nan 0.000 0.430 232 T N 0.780 115.341 114.554 0.011 0.000 3.068 232 T HA 0.470 4.819 4.350 -0.002 0.000 0.364 232 T C -0.808 173.902 174.700 0.016 0.000 1.161 232 T CA -0.432 61.677 62.100 0.015 0.000 1.155 232 T CB -0.675 68.201 68.868 0.014 0.000 1.060 232 T HN 0.474 nan 8.240 nan 0.000 0.513 233 L N 3.786 125.020 121.223 0.019 0.000 2.554 233 L HA 0.495 4.834 4.340 -0.002 0.000 0.293 233 L C 0.716 177.595 176.870 0.015 0.000 1.252 233 L CA 1.504 56.354 54.840 0.017 0.000 0.862 233 L CB -0.085 41.984 42.059 0.018 0.000 1.113 233 L HN 0.885 nan 8.230 nan 0.000 0.510 234 K N 0.417 120.824 120.400 0.012 0.000 2.809 234 K HA 0.607 4.926 4.320 -0.002 0.000 0.293 234 K C -0.628 175.977 176.600 0.008 0.000 1.061 234 K CA -0.128 56.165 56.287 0.011 0.000 0.837 234 K CB 0.429 32.937 32.500 0.012 0.000 1.524 234 K HN 0.725 nan 8.250 nan 0.000 0.370 235 D N -0.614 119.791 120.400 0.008 0.000 3.216 235 D HA 0.570 5.209 4.640 -0.002 0.000 0.348 235 D C 1.219 177.524 176.300 0.008 0.000 1.407 235 D CA 1.131 55.136 54.000 0.007 0.000 0.744 235 D CB -0.108 40.693 40.800 0.002 0.000 1.264 235 D HN 2.338 nan 8.370 nan 0.000 0.543 236 G N -0.939 107.867 108.800 0.010 0.000 2.168 236 G HA2 0.170 4.130 3.960 -0.002 0.000 0.263 236 G HA3 0.170 4.130 3.960 -0.002 0.000 0.263 236 G C 0.978 175.884 174.900 0.009 0.000 0.977 236 G CA 1.509 46.615 45.100 0.010 0.000 0.659 236 G HN 1.657 nan 8.290 nan 0.000 0.533 237 T N -1.606 112.953 114.554 0.008 0.000 2.891 237 T HA 0.684 5.033 4.350 -0.002 0.000 0.294 237 T C 0.810 175.515 174.700 0.008 0.000 1.065 237 T CA 1.035 63.140 62.100 0.007 0.000 0.936 237 T CB 0.444 69.315 68.868 0.006 0.000 1.415 237 T HN 1.093 nan 8.240 nan 0.000 0.572 238 D N -0.691 119.714 120.400 0.008 0.000 3.072 238 D HA 0.605 5.244 4.640 -0.002 0.000 0.250 238 D C 1.329 177.635 176.300 0.010 0.000 1.304 238 D CA 0.766 54.771 54.000 0.009 0.000 0.861 238 D CB -1.352 39.453 40.800 0.008 0.000 1.062 238 D HN 1.604 nan 8.370 nan 0.000 0.481 239 A N -1.015 121.812 122.820 0.011 0.000 1.467 239 A HA -0.124 4.195 4.320 -0.002 0.000 0.224 239 A C 2.673 180.267 177.584 0.018 0.000 0.419 239 A CA 3.495 55.540 52.037 0.014 0.000 1.100 239 A CB -2.312 16.697 19.000 0.014 0.000 1.463 239 A HN 2.343 nan 8.150 nan 0.000 0.719 240 V N -4.583 115.343 119.914 0.020 0.000 0.689 240 V HA -0.061 4.058 4.120 -0.002 0.000 0.092 240 V C 2.133 178.249 176.094 0.037 0.000 0.796 240 V CA 2.300 64.617 62.300 0.028 0.000 3.102 240 V CB -1.895 29.945 31.823 0.028 0.000 0.199 240 V HN 2.654 nan 8.190 nan 0.000 0.110 241 G N 2.313 111.140 108.800 0.046 0.000 2.479 241 G HA2 0.584 4.543 3.960 -0.002 0.000 0.275 241 G HA3 0.584 4.543 3.960 -0.002 0.000 0.275 241 G C -0.229 174.702 174.900 0.050 0.000 1.421 241 G CA 0.008 45.144 45.100 0.059 0.000 1.059 241 G HN 1.895 nan 8.290 nan 0.000 0.535 242 N N -0.803 117.934 118.700 0.062 0.000 2.600 242 N HA 0.127 4.866 4.740 -0.002 0.000 0.272 242 N C -1.148 174.387 175.510 0.042 0.000 1.095 242 N CA -0.815 52.261 53.050 0.044 0.000 0.993 242 N CB 1.892 40.400 38.487 0.035 0.000 1.603 242 N HN 0.407 nan 8.380 nan 0.000 0.526 243 R N 0.871 121.383 120.500 0.021 0.000 2.614 243 R HA 0.027 4.366 4.340 -0.002 0.000 0.335 243 R C -0.424 175.844 176.300 -0.054 0.000 0.859 243 R CA 0.891 56.986 56.100 -0.008 0.000 1.123 243 R CB -0.242 30.049 30.300 -0.015 0.000 0.887 243 R HN 0.454 nan 8.270 nan 0.000 0.407 244 T N 5.273 119.754 114.554 -0.122 0.000 2.867 244 T HA 0.363 4.712 4.350 -0.002 0.000 0.282 244 T C -0.240 174.204 174.700 -0.427 0.000 1.000 244 T CA -0.638 61.329 62.100 -0.222 0.000 1.042 244 T CB 1.153 69.919 68.868 -0.171 0.000 0.973 244 T HN 0.486 nan 8.240 nan 0.000 0.465 245 R N 1.841 122.166 120.500 -0.291 0.000 2.637 245 R HA 0.706 5.045 4.340 -0.002 0.000 0.291 245 R C -1.815 174.339 176.300 -0.243 0.000 0.963 245 R CA -0.596 55.340 56.100 -0.274 0.000 0.901 245 R CB 1.107 31.323 30.300 -0.139 0.000 1.160 245 R HN 0.447 nan 8.270 nan 0.000 0.457 246 V N 4.322 124.098 119.914 -0.229 0.000 2.483 246 V HA 0.333 4.452 4.120 -0.002 0.000 0.297 246 V C -0.579 175.472 176.094 -0.071 0.000 1.027 246 V CA -0.804 61.418 62.300 -0.130 0.000 0.855 246 V CB 1.667 33.438 31.823 -0.088 0.000 0.995 246 V HN 0.700 nan 8.190 nan 0.000 0.424 247 K N 3.640 124.005 120.400 -0.057 0.000 2.404 247 K HA 0.434 4.753 4.320 -0.002 0.000 0.257 247 K C -0.486 176.084 176.600 -0.050 0.000 1.026 247 K CA -0.478 55.795 56.287 -0.024 0.000 0.951 247 K CB 1.715 34.224 32.500 0.015 0.000 1.203 247 K HN 0.541 nan 8.250 nan 0.000 0.446 248 V N 7.430 127.314 119.914 -0.050 0.000 2.304 248 V HA -0.038 4.081 4.120 -0.002 0.000 0.239 248 V C 1.140 177.160 176.094 -0.122 0.000 1.201 248 V CA 0.338 62.584 62.300 -0.090 0.000 1.254 248 V CB 0.190 31.969 31.823 -0.073 0.000 1.335 248 V HN 0.654 nan 8.190 nan 0.000 0.491 249 V N 3.979 123.830 119.914 -0.105 0.000 2.809 249 V HA 0.168 4.287 4.120 -0.002 0.000 0.256 249 V C 0.933 176.881 176.094 -0.243 0.000 1.080 249 V CA 1.511 63.765 62.300 -0.078 0.000 1.102 249 V CB -0.484 31.378 31.823 0.066 0.000 0.705 249 V HN 0.794 nan 8.190 nan 0.000 0.475 250 K N 1.667 121.940 120.400 -0.212 0.000 2.613 250 K HA 0.385 4.704 4.320 -0.002 0.000 0.248 250 K C -1.333 175.160 176.600 -0.178 0.000 0.959 250 K CA -0.510 55.648 56.287 -0.215 0.000 0.855 250 K CB 0.944 33.361 32.500 -0.138 0.000 1.143 250 K HN 0.377 nan 8.250 nan 0.000 0.437 251 N N 3.848 122.427 118.700 -0.201 0.000 2.371 251 N HA 0.257 4.996 4.740 -0.002 0.000 0.291 251 N C -0.641 174.809 175.510 -0.099 0.000 1.053 251 N CA -0.476 52.495 53.050 -0.131 0.000 0.870 251 N CB 1.598 40.004 38.487 -0.134 0.000 1.503 251 N HN 0.593 nan 8.380 nan 0.000 0.485 252 K N 2.109 122.476 120.400 -0.054 0.000 2.358 252 K HA 0.131 4.450 4.320 -0.002 0.000 0.200 252 K C 1.382 177.975 176.600 -0.013 0.000 1.030 252 K CA 0.351 56.621 56.287 -0.028 0.000 1.097 252 K CB 0.722 33.219 32.500 -0.005 0.000 0.862 252 K HN 0.485 nan 8.250 nan 0.000 0.534 253 V N -2.489 117.414 119.914 -0.018 0.000 2.581 253 V HA 0.159 4.278 4.120 -0.002 0.000 0.240 253 V C 1.043 177.130 176.094 -0.011 0.000 1.054 253 V CA 0.280 62.576 62.300 -0.007 0.000 1.076 253 V CB 0.112 31.932 31.823 -0.005 0.000 0.748 253 V HN -0.064 nan 8.190 nan 0.000 0.474 254 S N 0.739 116.425 115.700 -0.023 0.000 2.745 254 S HA 0.605 5.074 4.470 -0.002 0.000 0.306 254 S C -2.914 171.660 174.600 -0.042 0.000 1.137 254 S CA -0.981 57.206 58.200 -0.021 0.000 0.900 254 S CB 2.028 65.218 63.200 -0.016 0.000 1.176 254 S HN 0.375 nan 8.310 nan 0.000 0.520 255 P HA 0.221 nan 4.420 nan 0.000 0.271 255 P C -2.628 174.603 177.300 -0.115 0.000 1.216 255 P CA -0.932 62.137 63.100 -0.051 0.000 0.771 255 P CB -0.281 31.416 31.700 -0.004 0.000 0.864 256 P HA 0.087 nan 4.420 nan 0.000 0.286 256 P C 0.142 177.195 177.300 -0.411 0.000 1.293 256 P CA -0.109 62.675 63.100 -0.527 0.000 0.770 256 P CB 0.107 31.189 31.700 -1.031 0.000 1.206 257 F N -4.782 115.162 119.950 -0.011 0.000 2.935 257 F HA -0.233 4.293 4.527 -0.003 0.000 0.317 257 F C 0.913 176.708 175.800 -0.008 0.000 0.699 257 F CA 0.831 58.825 58.000 -0.011 0.000 1.127 257 F CB -2.276 36.720 39.000 -0.007 0.000 1.491 257 F HN 0.205 nan 8.300 nan 0.000 0.337 258 K N 1.775 122.222 120.400 0.078 0.000 2.120 258 K HA 0.532 4.851 4.320 -0.002 0.000 0.245 258 K C 0.534 177.159 176.600 0.042 0.000 1.024 258 K CA -0.184 56.140 56.287 0.062 0.000 0.906 258 K CB 1.168 33.687 32.500 0.032 0.000 1.051 258 K HN 0.525 nan 8.250 nan 0.000 0.491 259 Q N -1.276 118.544 119.800 0.033 0.000 2.648 259 Q HA 0.790 5.129 4.340 -0.002 0.000 0.300 259 Q C -1.703 174.299 176.000 0.003 0.000 0.954 259 Q CA -1.284 54.525 55.803 0.009 0.000 0.757 259 Q CB 1.998 30.737 28.738 0.003 0.000 1.482 259 Q HN 0.589 nan 8.270 nan 0.000 0.437 260 A N 0.252 123.053 122.820 -0.032 0.000 2.586 260 A HA 0.699 5.018 4.320 -0.002 0.000 0.290 260 A C -1.775 175.714 177.584 -0.159 0.000 1.086 260 A CA -0.707 51.308 52.037 -0.037 0.000 0.665 260 A CB 2.004 21.025 19.000 0.034 0.000 1.279 260 A HN 0.703 nan 8.150 nan 0.000 0.423 261 E N -0.631 119.478 120.200 -0.153 0.000 2.343 261 E HA 0.751 5.100 4.350 -0.002 0.000 0.270 261 E C -1.763 174.734 176.600 -0.171 0.000 0.895 261 E CA -0.518 55.697 56.400 -0.307 0.000 0.767 261 E CB 2.497 32.102 29.700 -0.159 0.000 1.248 261 E HN 0.703 nan 8.360 nan 0.000 0.440 262 F N -1.471 118.475 119.950 -0.008 0.000 2.678 262 F HA 0.433 4.959 4.527 -0.002 0.000 0.308 262 F C -1.065 174.733 175.800 -0.004 0.000 1.118 262 F CA -1.383 56.607 58.000 -0.017 0.000 0.959 262 F CB 0.639 39.622 39.000 -0.028 0.000 1.305 262 F HN 0.096 nan 8.300 nan 0.000 0.443 263 D N 2.213 122.769 120.400 0.260 0.000 2.304 263 D HA 0.487 5.126 4.640 -0.002 0.000 0.247 263 D C -0.223 176.202 176.300 0.207 0.000 1.089 263 D CA 0.247 54.350 54.000 0.171 0.000 0.910 263 D CB 2.126 42.973 40.800 0.078 0.000 1.199 263 D HN 0.604 nan 8.370 nan 0.000 0.426 264 I N 2.738 123.413 120.570 0.176 0.000 2.623 264 I HA 0.034 4.203 4.170 -0.002 0.000 0.275 264 I C -0.522 175.668 176.117 0.122 0.000 1.108 264 I CA -0.682 60.720 61.300 0.171 0.000 1.120 264 I CB 0.918 39.049 38.000 0.218 0.000 1.249 264 I HN 0.021 nan 8.210 nan 0.000 0.500 265 L N 4.903 126.180 121.223 0.090 0.000 2.485 265 L HA 0.052 4.391 4.340 -0.002 0.000 0.275 265 L C 0.927 177.853 176.870 0.093 0.000 1.207 265 L CA 0.580 55.461 54.840 0.067 0.000 0.855 265 L CB -0.579 41.502 42.059 0.035 0.000 1.114 265 L HN 0.520 nan 8.230 nan 0.000 0.485 266 Y N 0.434 120.781 120.300 0.078 0.000 2.721 266 Y HA 0.351 4.900 4.550 -0.002 0.000 0.329 266 Y C 1.543 177.509 175.900 0.111 0.000 1.211 266 Y CA -0.397 57.759 58.100 0.094 0.000 1.512 266 Y CB -0.518 37.976 38.460 0.057 0.000 1.249 266 Y HN 0.954 nan 8.280 nan 0.000 0.549 267 G N 1.651 110.576 108.800 0.208 0.000 2.258 267 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.274 267 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.274 267 G C 0.332 175.252 174.900 0.032 0.000 1.021 267 G CA 1.094 46.314 45.100 0.200 0.000 0.798 267 G HN 1.408 nan 8.290 nan 0.000 0.507 268 Q N -2.155 117.642 119.800 -0.005 0.000 2.104 268 Q HA 0.455 4.794 4.340 -0.002 0.000 0.240 268 Q C 1.270 177.184 176.000 -0.145 0.000 0.743 268 Q CA 1.102 56.848 55.803 -0.096 0.000 0.920 268 Q CB 0.814 29.532 28.738 -0.034 0.000 1.198 268 Q HN 1.899 nan 8.270 nan 0.000 0.465 269 G N 0.959 109.716 108.800 -0.073 0.000 2.428 269 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.202 269 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.202 269 G C -0.897 174.089 174.900 0.144 0.000 1.247 269 G CA -0.455 44.633 45.100 -0.021 0.000 1.020 269 G HN 0.150 nan 8.290 nan 0.000 0.529 270 I N 1.324 122.099 120.570 0.342 0.000 2.416 270 I HA 0.337 4.506 4.170 -0.002 0.000 0.288 270 I C 1.172 177.276 176.117 -0.022 0.000 1.051 270 I CA 0.058 61.403 61.300 0.074 0.000 1.375 270 I CB 1.503 39.362 38.000 -0.236 0.000 1.407 270 I HN 0.475 nan 8.210 nan 0.000 0.516 271 S N 6.687 122.378 115.700 -0.015 0.000 2.437 271 S HA 0.059 4.528 4.470 -0.002 0.000 0.304 271 S C 1.357 175.905 174.600 -0.087 0.000 1.167 271 S CA -0.250 57.926 58.200 -0.041 0.000 1.106 271 S CB -0.068 63.118 63.200 -0.023 0.000 1.099 271 S HN 0.662 nan 8.310 nan 0.000 0.524 272 R N 3.731 124.164 120.500 -0.112 0.000 2.082 272 R HA -0.153 4.186 4.340 -0.002 0.000 0.234 272 R C 1.516 177.745 176.300 -0.119 0.000 1.136 272 R CA 2.312 58.331 56.100 -0.135 0.000 0.935 272 R CB -0.251 29.972 30.300 -0.130 0.000 0.842 272 R HN 0.587 nan 8.270 nan 0.000 0.430 273 E N -0.337 119.799 120.200 -0.107 0.000 2.051 273 E HA -0.090 4.259 4.350 -0.002 0.000 0.192 273 E C 1.926 178.453 176.600 -0.122 0.000 0.991 273 E CA 1.477 57.808 56.400 -0.116 0.000 0.799 273 E CB -0.632 29.003 29.700 -0.107 0.000 0.748 273 E HN 0.614 nan 8.360 nan 0.000 0.449 274 G N -0.009 108.729 108.800 -0.104 0.000 2.450 274 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.220 274 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.220 274 G C 1.702 176.553 174.900 -0.083 0.000 1.130 274 G CA 1.123 46.162 45.100 -0.100 0.000 0.760 274 G HN 0.239 nan 8.290 nan 0.000 0.557 275 S N -0.133 115.523 115.700 -0.073 0.000 2.436 275 S HA 0.037 4.506 4.470 -0.002 0.000 0.228 275 S C 2.071 176.614 174.600 -0.096 0.000 1.014 275 S CA 0.229 58.394 58.200 -0.058 0.000 0.950 275 S CB -0.066 63.099 63.200 -0.059 0.000 0.784 275 S HN 0.176 nan 8.310 nan 0.000 0.504 276 L N 1.247 122.394 121.223 -0.127 0.000 2.275 276 L HA 0.108 4.447 4.340 -0.002 0.000 0.215 276 L C 1.729 178.512 176.870 -0.144 0.000 1.119 276 L CA 1.186 55.931 54.840 -0.159 0.000 0.790 276 L CB -0.562 41.391 42.059 -0.176 0.000 0.919 276 L HN 0.336 nan 8.230 nan 0.000 0.443 277 I N -1.041 119.452 120.570 -0.128 0.000 2.260 277 I HA -0.192 3.977 4.170 -0.002 0.000 0.237 277 I C 1.932 178.043 176.117 -0.010 0.000 1.075 277 I CA 0.779 62.017 61.300 -0.104 0.000 1.376 277 I CB -0.427 37.422 38.000 -0.251 0.000 1.107 277 I HN 0.175 nan 8.210 nan 0.000 0.420 278 D N 0.958 121.348 120.400 -0.016 0.000 2.172 278 D HA -0.230 4.409 4.640 -0.002 0.000 0.196 278 D C 2.101 178.416 176.300 0.026 0.000 0.999 278 D CA 1.546 55.566 54.000 0.033 0.000 0.856 278 D CB -0.200 40.611 40.800 0.018 0.000 0.934 278 D HN 0.303 nan 8.370 nan 0.000 0.453 279 M N -0.084 119.489 119.600 -0.044 0.000 2.435 279 M HA 0.073 4.552 4.480 -0.002 0.000 0.265 279 M C 2.329 178.563 176.300 -0.110 0.000 1.104 279 M CA 0.606 55.828 55.300 -0.131 0.000 1.140 279 M CB -0.592 31.874 32.600 -0.224 0.000 1.372 279 M HN -0.006 nan 8.290 nan 0.000 0.456 280 G N 0.651 109.419 108.800 -0.053 0.000 2.404 280 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.215 280 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.215 280 G C 1.451 176.475 174.900 0.207 0.000 1.174 280 G CA 1.264 46.377 45.100 0.022 0.000 0.780 280 G HN 0.426 nan 8.290 nan 0.000 0.537 281 V N -1.229 118.813 119.914 0.213 0.000 2.871 281 V HA 0.154 4.273 4.120 -0.002 0.000 0.256 281 V C 2.121 178.348 176.094 0.222 0.000 1.082 281 V CA 2.123 64.566 62.300 0.239 0.000 1.105 281 V CB -0.053 31.922 31.823 0.253 0.000 0.713 281 V HN 0.470 nan 8.190 nan 0.000 0.473 282 E N 0.056 120.393 120.200 0.228 0.000 2.274 282 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 282 E C 1.087 177.954 176.600 0.444 0.000 0.996 282 E CA 0.909 57.478 56.400 0.281 0.000 0.840 282 E CB -0.016 29.841 29.700 0.261 0.000 0.772 282 E HN 0.828 nan 8.360 nan 0.000 0.491 283 H N -1.352 117.833 119.070 0.192 0.000 2.469 283 H HA 0.309 4.864 4.556 -0.002 0.000 0.286 283 H C 0.658 176.220 175.328 0.391 0.000 1.106 283 H CA 0.196 56.416 56.048 0.286 0.000 1.055 283 H CB 0.810 30.763 29.762 0.318 0.000 1.618 283 H HN 0.283 nan 8.280 nan 0.000 0.559 284 G N 0.288 109.294 108.800 0.342 0.000 2.200 284 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.267 284 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.267 284 G C 0.733 175.763 174.900 0.216 0.000 0.993 284 G CA 0.844 46.067 45.100 0.205 0.000 0.701 284 G HN 0.416 nan 8.290 nan 0.000 0.524 285 F N -0.074 119.980 119.950 0.172 0.000 2.710 285 F HA 0.444 4.970 4.527 -0.001 0.000 0.298 285 F C 1.599 177.572 175.800 0.288 0.000 1.137 285 F CA 0.269 58.405 58.000 0.226 0.000 1.444 285 F CB 0.202 39.342 39.000 0.234 0.000 1.111 285 F HN 0.179 nan 8.300 nan 0.000 0.580 286 I N -0.545 120.266 120.570 0.403 0.000 2.934 286 I HA 0.394 4.563 4.170 -0.002 0.000 0.306 286 I C -0.402 175.847 176.117 0.220 0.000 1.110 286 I CA -1.071 60.435 61.300 0.343 0.000 1.019 286 I CB 2.511 40.729 38.000 0.363 0.000 1.227 286 I HN -0.298 nan 8.210 nan 0.000 0.434 287 R N 2.233 122.827 120.500 0.158 0.000 2.803 287 R HA 0.646 4.985 4.340 -0.002 0.000 0.276 287 R C -0.489 175.760 176.300 -0.085 0.000 0.978 287 R CA -0.915 55.213 56.100 0.047 0.000 0.939 287 R CB 1.647 31.974 30.300 0.047 0.000 1.179 287 R HN 0.621 nan 8.270 nan 0.000 0.472 288 K N 0.661 120.953 120.400 -0.180 0.000 3.082 288 K HA 0.118 4.438 4.320 -0.002 0.000 0.203 288 K C 0.083 176.589 176.600 -0.156 0.000 1.177 288 K CA -0.344 55.723 56.287 -0.367 0.000 1.041 288 K CB 1.056 33.238 32.500 -0.530 0.000 1.312 288 K HN 0.525 nan 8.250 nan 0.000 0.526 289 S N 1.122 116.793 115.700 -0.048 0.000 2.465 289 S HA 0.417 4.886 4.470 -0.002 0.000 0.307 289 S C 1.293 175.922 174.600 0.049 0.000 1.187 289 S CA 1.048 59.248 58.200 0.001 0.000 1.141 289 S CB -0.927 62.282 63.200 0.014 0.000 1.108 289 S HN 1.926 nan 8.310 nan 0.000 0.525 290 G N 3.606 112.423 108.800 0.028 0.000 2.272 290 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.280 290 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.280 290 G C 0.385 175.403 174.900 0.198 0.000 1.067 290 G CA 0.566 45.710 45.100 0.073 0.000 0.902 290 G HN 1.834 nan 8.290 nan 0.000 0.500 291 S N -3.035 112.714 115.700 0.082 0.000 3.521 291 S HA -0.237 4.232 4.470 -0.002 0.000 0.328 291 S C 0.387 175.069 174.600 0.137 0.000 1.165 291 S CA 1.874 60.108 58.200 0.057 0.000 0.941 291 S CB -1.260 62.015 63.200 0.126 0.000 0.951 291 S HN 1.276 nan 8.310 nan 0.000 0.539 292 W N 1.760 123.000 121.300 -0.099 0.000 2.406 292 W HA 0.577 5.236 4.660 -0.001 0.000 0.308 292 W C 0.040 176.555 176.519 -0.006 0.000 0.965 292 W CA -1.029 56.321 57.345 0.009 0.000 1.589 292 W CB -0.093 29.376 29.460 0.015 0.000 1.417 292 W HN 0.231 nan 8.180 nan 0.000 0.415 293 F N 1.774 121.770 119.950 0.077 0.000 2.626 293 F HA 0.209 4.735 4.527 -0.002 0.000 0.354 293 F C 1.349 177.222 175.800 0.122 0.000 1.168 293 F CA 1.114 59.162 58.000 0.080 0.000 1.368 293 F CB 0.502 39.512 39.000 0.016 0.000 1.092 293 F HN -0.056 nan 8.300 nan 0.000 0.612 294 T N 2.257 117.000 114.554 0.315 0.000 3.579 294 T HA 0.200 4.549 4.350 -0.002 0.000 0.360 294 T C -2.000 172.873 174.700 0.288 0.000 1.285 294 T CA -0.580 61.675 62.100 0.257 0.000 1.127 294 T CB 0.111 69.094 68.868 0.193 0.000 1.244 294 T HN 0.419 nan 8.240 nan 0.000 0.476 295 Y N 6.132 126.512 120.300 0.133 0.000 2.595 295 Y HA 0.420 4.969 4.550 -0.001 0.000 0.336 295 Y C 0.453 176.413 175.900 0.101 0.000 0.996 295 Y CA -0.946 57.229 58.100 0.125 0.000 1.260 295 Y CB -0.120 38.406 38.460 0.109 0.000 1.108 295 Y HN 0.914 nan 8.280 nan 0.000 0.509 296 E N 4.097 124.185 120.200 -0.187 0.000 2.560 296 E HA -0.217 4.132 4.350 -0.002 0.000 0.158 296 E C 0.794 177.309 176.600 -0.140 0.000 1.709 296 E CA 0.768 57.013 56.400 -0.259 0.000 0.653 296 E CB -1.473 27.913 29.700 -0.524 0.000 1.090 296 E HN 1.283 nan 8.360 nan 0.000 0.355 297 G N 1.213 109.987 108.800 -0.043 0.000 3.329 297 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.220 297 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.220 297 G C 0.441 175.360 174.900 0.032 0.000 1.358 297 G CA 0.698 45.792 45.100 -0.010 0.000 0.856 297 G HN 1.578 nan 8.290 nan 0.000 0.551 298 E N 2.916 123.136 120.200 0.033 0.000 2.104 298 E HA 0.534 4.883 4.350 -0.002 0.000 0.278 298 E C 0.797 177.475 176.600 0.131 0.000 1.127 298 E CA 0.501 56.948 56.400 0.078 0.000 0.897 298 E CB 0.344 30.088 29.700 0.073 0.000 1.043 298 E HN 0.957 nan 8.360 nan 0.000 0.410 299 Q N 2.603 122.497 119.800 0.156 0.000 2.394 299 Q HA 0.200 4.539 4.340 -0.002 0.000 0.248 299 Q C -0.073 176.025 176.000 0.162 0.000 0.992 299 Q CA -0.038 55.888 55.803 0.206 0.000 0.888 299 Q CB 1.234 30.156 28.738 0.307 0.000 1.257 299 Q HN 0.648 nan 8.270 nan 0.000 0.462 300 L N 1.186 122.494 121.223 0.142 0.000 2.425 300 L HA 0.399 4.738 4.340 -0.002 0.000 0.215 300 L C 1.107 177.947 176.870 -0.049 0.000 1.065 300 L CA 0.702 55.577 54.840 0.058 0.000 0.842 300 L CB 0.324 42.415 42.059 0.054 0.000 1.033 300 L HN 0.914 nan 8.230 nan 0.000 0.474 301 G N -1.285 107.435 108.800 -0.133 0.000 2.337 301 G HA2 0.382 4.341 3.960 -0.002 0.000 0.298 301 G HA3 0.382 4.341 3.960 -0.002 0.000 0.298 301 G C -1.563 172.946 174.900 -0.652 0.000 1.335 301 G CA -0.157 44.678 45.100 -0.441 0.000 0.875 301 G HN 0.056 nan 8.290 nan 0.000 0.579 302 Q N -1.020 118.196 119.800 -0.974 0.000 2.193 302 Q HA 0.913 5.252 4.340 -0.002 0.000 0.246 302 Q C 1.242 177.097 176.000 -0.242 0.000 0.959 302 Q CA 0.744 56.039 55.803 -0.847 0.000 0.904 302 Q CB 0.990 29.130 28.738 -0.997 0.000 1.238 302 Q HN 2.849 nan 8.270 nan 0.000 0.469 303 G N -1.058 107.732 108.800 -0.016 0.000 2.877 303 G HA2 0.222 4.181 3.960 -0.002 0.000 0.279 303 G HA3 0.222 4.181 3.960 -0.002 0.000 0.279 303 G C 0.740 175.682 174.900 0.070 0.000 1.431 303 G CA 1.027 46.168 45.100 0.068 0.000 0.883 303 G HN 1.740 nan 8.290 nan 0.000 0.547 304 K N -1.350 119.043 120.400 -0.011 0.000 2.161 304 K HA 0.633 4.953 4.320 -0.002 0.000 0.205 304 K C 2.926 179.405 176.600 -0.201 0.000 1.035 304 K CA 2.030 58.192 56.287 -0.209 0.000 0.970 304 K CB -1.495 30.936 32.500 -0.114 0.000 0.866 304 K HN 2.102 nan 8.250 nan 0.000 0.461 305 E N 2.197 122.331 120.200 -0.110 0.000 2.284 305 E HA -0.244 4.105 4.350 -0.002 0.000 0.200 305 E C 1.815 178.352 176.600 -0.106 0.000 1.008 305 E CA 1.720 58.064 56.400 -0.093 0.000 0.829 305 E CB -0.863 28.805 29.700 -0.052 0.000 0.744 305 E HN 0.629 nan 8.360 nan 0.000 0.491 306 N N -0.750 117.876 118.700 -0.123 0.000 2.395 306 N HA 0.154 4.893 4.740 -0.002 0.000 0.175 306 N C 2.023 177.438 175.510 -0.157 0.000 1.029 306 N CA 1.069 54.041 53.050 -0.129 0.000 0.897 306 N CB 0.275 38.674 38.487 -0.146 0.000 0.991 306 N HN 0.488 nan 8.380 nan 0.000 0.441 307 A N 1.524 124.215 122.820 -0.215 0.000 2.021 307 A HA -0.056 4.263 4.320 -0.002 0.000 0.216 307 A C 2.184 179.637 177.584 -0.218 0.000 1.163 307 A CA 0.632 52.519 52.037 -0.251 0.000 0.676 307 A CB -0.217 18.499 19.000 -0.474 0.000 0.818 307 A HN 0.305 nan 8.150 nan 0.000 0.453 308 R N -0.273 120.106 120.500 -0.202 0.000 2.119 308 R HA 0.019 4.358 4.340 -0.002 0.000 0.222 308 R C 2.052 178.285 176.300 -0.112 0.000 1.088 308 R CA 1.620 57.627 56.100 -0.156 0.000 0.984 308 R CB -0.473 29.745 30.300 -0.137 0.000 0.884 308 R HN 0.271 nan 8.270 nan 0.000 0.447 309 K N 0.179 120.518 120.400 -0.102 0.000 2.148 309 K HA -0.053 4.266 4.320 -0.002 0.000 0.204 309 K C 2.343 178.901 176.600 -0.070 0.000 1.050 309 K CA 1.621 57.863 56.287 -0.076 0.000 0.942 309 K CB -1.543 30.916 32.500 -0.069 0.000 0.724 309 K HN 0.378 nan 8.250 nan 0.000 0.446 310 F N 1.001 120.903 119.950 -0.080 0.000 2.084 310 F HA 0.180 4.706 4.527 -0.002 0.000 0.296 310 F C 2.565 178.331 175.800 -0.056 0.000 1.111 310 F CA 1.556 59.519 58.000 -0.062 0.000 1.224 310 F CB -0.920 38.042 39.000 -0.063 0.000 0.991 310 F HN 0.137 nan 8.300 nan 0.000 0.471 311 L N 0.859 122.037 121.223 -0.076 0.000 2.265 311 L HA -0.147 4.192 4.340 -0.002 0.000 0.215 311 L C 3.011 179.840 176.870 -0.068 0.000 1.117 311 L CA 0.992 55.787 54.840 -0.076 0.000 0.782 311 L CB -0.891 41.104 42.059 -0.106 0.000 0.914 311 L HN 0.508 nan 8.230 nan 0.000 0.441 312 L N -1.570 119.613 121.223 -0.066 0.000 2.291 312 L HA -0.117 4.222 4.340 -0.002 0.000 0.214 312 L C 2.181 179.024 176.870 -0.044 0.000 1.120 312 L CA 1.839 56.645 54.840 -0.057 0.000 0.799 312 L CB -0.906 41.120 42.059 -0.055 0.000 0.925 312 L HN 0.288 nan 8.230 nan 0.000 0.446 313 E N 0.551 120.728 120.200 -0.039 0.000 2.033 313 E HA 0.020 4.369 4.350 -0.002 0.000 0.194 313 E C 0.291 176.877 176.600 -0.024 0.000 0.960 313 E CA 0.443 56.826 56.400 -0.028 0.000 0.842 313 E CB -0.103 29.584 29.700 -0.022 0.000 0.816 313 E HN 0.879 nan 8.360 nan 0.000 0.468 314 N N 2.421 121.110 118.700 -0.019 0.000 2.439 314 N HA -0.000 4.739 4.740 -0.002 0.000 0.243 314 N C 0.530 176.028 175.510 -0.020 0.000 1.088 314 N CA 0.277 53.319 53.050 -0.012 0.000 0.940 314 N CB 1.332 39.820 38.487 0.001 0.000 1.180 314 N HN 0.149 nan 8.380 nan 0.000 0.505 315 T N -1.197 113.342 114.554 -0.024 0.000 2.904 315 T HA -0.200 4.149 4.350 -0.002 0.000 0.267 315 T C 1.319 176.001 174.700 -0.029 0.000 1.059 315 T CA 1.106 63.186 62.100 -0.034 0.000 1.137 315 T CB -0.200 68.647 68.868 -0.034 0.000 0.879 315 T HN 0.563 nan 8.240 nan 0.000 0.467 316 D N 1.859 122.252 120.400 -0.012 0.000 2.106 316 D HA -0.166 4.473 4.640 -0.002 0.000 0.191 316 D C 2.224 178.527 176.300 0.005 0.000 0.997 316 D CA 1.462 55.462 54.000 -0.000 0.000 0.834 316 D CB -0.930 39.879 40.800 0.015 0.000 0.956 316 D HN 0.408 nan 8.370 nan 0.000 0.448 317 V N 1.744 121.668 119.914 0.017 0.000 2.287 317 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 317 V C 2.647 178.700 176.094 -0.069 0.000 1.053 317 V CA 2.775 65.095 62.300 0.033 0.000 1.027 317 V CB -0.773 31.088 31.823 0.063 0.000 0.646 317 V HN 0.361 nan 8.190 nan 0.000 0.447 318 A N -0.320 122.448 122.820 -0.086 0.000 2.015 318 A HA -0.177 4.142 4.320 -0.002 0.000 0.219 318 A C 2.097 179.601 177.584 -0.134 0.000 1.163 318 A CA 1.721 53.675 52.037 -0.138 0.000 0.646 318 A CB -0.802 18.131 19.000 -0.111 0.000 0.806 318 A HN 0.703 nan 8.150 nan 0.000 0.448 319 N N -0.038 118.612 118.700 -0.084 0.000 2.142 319 N HA -0.149 4.590 4.740 -0.002 0.000 0.186 319 N C 1.638 177.109 175.510 -0.065 0.000 1.023 319 N CA 1.588 54.597 53.050 -0.068 0.000 0.852 319 N CB -0.182 38.282 38.487 -0.037 0.000 0.998 319 N HN 0.673 nan 8.380 nan 0.000 0.424 320 E N 1.089 121.265 120.200 -0.041 0.000 2.051 320 E HA -0.130 4.219 4.350 -0.002 0.000 0.192 320 E C 2.199 178.753 176.600 -0.076 0.000 0.991 320 E CA 0.752 57.155 56.400 0.005 0.000 0.799 320 E CB -0.241 29.538 29.700 0.131 0.000 0.748 320 E HN 0.387 nan 8.360 nan 0.000 0.449 321 I N 1.691 122.114 120.570 -0.245 0.000 2.118 321 I HA -0.336 3.833 4.170 -0.002 0.000 0.241 321 I C 2.877 178.814 176.117 -0.299 0.000 1.070 321 I CA 1.879 62.948 61.300 -0.386 0.000 1.327 321 I CB -0.585 37.114 38.000 -0.501 0.000 1.034 321 I HN 0.185 nan 8.210 nan 0.000 0.405 322 E N 1.947 122.012 120.200 -0.224 0.000 2.110 322 E HA -0.259 4.090 4.350 -0.002 0.000 0.193 322 E C 2.284 178.795 176.600 -0.150 0.000 0.988 322 E CA 1.991 58.279 56.400 -0.187 0.000 0.804 322 E CB -0.061 29.553 29.700 -0.143 0.000 0.745 322 E HN 0.459 nan 8.360 nan 0.000 0.458 323 K N 0.328 120.663 120.400 -0.107 0.000 2.365 323 K HA 0.017 4.336 4.320 -0.002 0.000 0.199 323 K C 2.101 178.678 176.600 -0.037 0.000 1.045 323 K CA 1.533 57.787 56.287 -0.054 0.000 0.962 323 K CB -0.923 31.568 32.500 -0.016 0.000 0.759 323 K HN 0.357 nan 8.250 nan 0.000 0.469 324 K N 0.548 120.896 120.400 -0.087 0.000 2.284 324 K HA 0.343 4.662 4.320 -0.002 0.000 0.198 324 K C 1.959 178.421 176.600 -0.230 0.000 1.048 324 K CA 0.883 57.145 56.287 -0.040 0.000 0.987 324 K CB -0.243 32.302 32.500 0.074 0.000 0.800 324 K HN 0.476 nan 8.250 nan 0.000 0.486 325 I N 0.759 121.105 120.570 -0.374 0.000 3.030 325 I HA -0.008 4.161 4.170 -0.002 0.000 0.270 325 I C 2.892 178.925 176.117 -0.139 0.000 1.211 325 I CA 0.970 62.060 61.300 -0.350 0.000 1.479 325 I CB 0.095 37.842 38.000 -0.422 0.000 1.105 325 I HN 0.332 nan 8.210 nan 0.000 0.447 326 K N 1.261 121.598 120.400 -0.106 0.000 2.504 326 K HA 0.050 4.369 4.320 -0.002 0.000 0.195 326 K C 1.810 178.406 176.600 -0.006 0.000 1.036 326 K CA 1.424 57.679 56.287 -0.053 0.000 0.984 326 K CB -1.124 31.344 32.500 -0.053 0.000 0.788 326 K HN 0.607 nan 8.250 nan 0.000 0.488 327 E N 0.701 120.914 120.200 0.021 0.000 2.228 327 E HA 0.078 4.427 4.350 -0.002 0.000 0.197 327 E C 1.938 178.594 176.600 0.095 0.000 0.909 327 E CA 0.856 57.293 56.400 0.061 0.000 0.911 327 E CB -0.352 29.399 29.700 0.085 0.000 0.887 327 E HN 0.561 nan 8.360 nan 0.000 0.481 328 K N -0.696 119.793 120.400 0.149 0.000 2.362 328 K HA 0.020 4.339 4.320 -0.002 0.000 0.202 328 K C 0.282 176.971 176.600 0.149 0.000 1.045 328 K CA 0.835 57.243 56.287 0.201 0.000 0.936 328 K CB -0.347 32.365 32.500 0.355 0.000 0.747 328 K HN 0.343 nan 8.250 nan 0.000 0.467 329 L N -1.872 119.415 121.223 0.106 0.000 2.479 329 L HA 0.414 4.753 4.340 -0.002 0.000 0.255 329 L C 0.284 177.180 176.870 0.043 0.000 1.026 329 L CA -1.076 53.812 54.840 0.081 0.000 0.842 329 L CB 1.863 43.979 42.059 0.095 0.000 1.444 329 L HN 0.054 nan 8.230 nan 0.000 0.409 330 G N 0.000 108.819 108.800 0.031 0.000 5.446 330 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 330 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 330 G CA 0.000 45.110 45.100 0.016 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925