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 1nmu_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEGKLVIWIN GDKGYNGLAE VGKKFEKDTG IKVTVEHPDK LEEKFPQVAA DATA SEQUENCE TGDGPDIIFW AHDRFGGYAQ SGLLAEITPD KAFQDKLYPF TWDAVRYNGK DATA SEQUENCE LIAYPIAVEA LSLIYNKDLL PNPPKTWEEI PALDKELKAK GKSALMFNLQ DATA SEQUENCE EPYFTWPLIA ADGGYAFKYE NGKYDIKDVG VDNAGAKAGL TFLVDLIKNK DATA SEQUENCE HMNADTDYSI AEAAFNKGET AMTINGPWAW SNIDTSKVNY GVTVLPTFKG DATA SEQUENCE QPSKPFVGVL SAGINAASPN KELAKEFLEN YLLTDEGLEA VNKDKPLGAV DATA SEQUENCE ALKSYEEELA KDPRIAATME NAQKGEIMPN IPQMSAFWYA VRTAVINAAS DATA SEQUENCE GRQTVDEALK DAQTNSSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.589 176.600 -0.018 0.000 1.382 3 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 3 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 4 E N -0.542 119.650 120.200 -0.012 0.000 2.338 4 E HA 0.631 4.980 4.350 -0.001 0.000 0.272 4 E C 1.256 177.855 176.600 -0.000 0.000 1.029 4 E CA 0.248 56.644 56.400 -0.006 0.000 0.872 4 E CB 0.974 30.672 29.700 -0.003 0.000 1.015 4 E HN 2.469 nan 8.360 nan 0.000 0.417 5 G N 1.032 109.836 108.800 0.008 0.000 2.163 5 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.213 5 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.213 5 G C 0.190 175.101 174.900 0.019 0.000 0.991 5 G CA 0.447 45.555 45.100 0.013 0.000 0.653 5 G HN 1.378 nan 8.290 nan 0.000 0.518 6 K N -0.748 119.659 120.400 0.012 0.000 2.562 6 K HA 0.795 5.114 4.320 -0.001 0.000 0.267 6 K C -0.989 175.595 176.600 -0.027 0.000 0.938 6 K CA -1.222 55.068 56.287 0.005 0.000 0.840 6 K CB 1.632 34.130 32.500 -0.004 0.000 1.390 6 K HN 0.126 nan 8.250 nan 0.000 0.428 7 L N 2.230 123.414 121.223 -0.064 0.000 2.322 7 L HA 0.566 4.906 4.340 -0.001 0.000 0.281 7 L C -0.908 175.882 176.870 -0.133 0.000 1.014 7 L CA -1.395 53.360 54.840 -0.141 0.000 0.815 7 L CB 2.035 43.915 42.059 -0.298 0.000 1.247 7 L HN 0.445 nan 8.230 nan 0.000 0.421 8 V N 4.897 124.744 119.914 -0.112 0.000 2.417 8 V HA 0.491 4.611 4.120 -0.001 0.000 0.291 8 V C 0.005 176.060 176.094 -0.065 0.000 1.024 8 V CA -0.334 61.926 62.300 -0.065 0.000 0.861 8 V CB 2.008 33.798 31.823 -0.053 0.000 0.985 8 V HN 0.505 nan 8.190 nan 0.000 0.436 9 I N 3.579 124.169 120.570 0.033 0.000 2.509 9 I HA 0.472 4.641 4.170 -0.001 0.000 0.293 9 I C -1.221 175.127 176.117 0.385 0.000 1.020 9 I CA -0.479 60.902 61.300 0.135 0.000 1.088 9 I CB 2.280 40.329 38.000 0.083 0.000 1.267 9 I HN 0.503 nan 8.210 nan 0.000 0.430 10 W N 7.073 128.441 121.300 0.113 0.000 2.532 10 W HA 0.687 5.346 4.660 -0.001 0.000 0.321 10 W C -0.523 176.107 176.519 0.184 0.000 1.037 10 W CA -0.962 56.441 57.345 0.096 0.000 1.220 10 W CB 1.392 30.898 29.460 0.076 0.000 1.361 10 W HN 0.195 nan 8.180 nan 0.000 0.468 11 I N 3.302 124.035 120.570 0.271 0.000 2.802 11 I HA 0.343 4.513 4.170 -0.001 0.000 0.298 11 I C -0.275 175.923 176.117 0.136 0.000 1.176 11 I CA -0.871 60.543 61.300 0.190 0.000 1.025 11 I CB 1.728 39.672 38.000 -0.093 0.000 1.243 11 I HN 0.234 nan 8.210 nan 0.000 0.424 12 N N 3.502 122.277 118.700 0.124 0.000 2.441 12 N HA 0.154 4.893 4.740 -0.001 0.000 0.251 12 N C 1.088 176.583 175.510 -0.025 0.000 1.242 12 N CA 1.175 54.251 53.050 0.042 0.000 0.898 12 N CB 1.472 39.889 38.487 -0.116 0.000 1.100 12 N HN 0.761 nan 8.380 nan 0.000 0.443 13 G N 1.204 109.963 108.800 -0.068 0.000 2.535 13 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 13 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 13 G C 0.642 175.495 174.900 -0.078 0.000 1.122 13 G CA 0.937 45.947 45.100 -0.151 0.000 0.769 13 G HN 0.824 nan 8.290 nan 0.000 0.549 14 D N -0.663 119.609 120.400 -0.213 0.000 2.339 14 D HA 0.088 4.728 4.640 -0.001 0.000 0.217 14 D C 0.855 177.020 176.300 -0.224 0.000 1.050 14 D CA 0.120 53.953 54.000 -0.278 0.000 0.856 14 D CB 0.266 40.710 40.800 -0.593 0.000 0.922 14 D HN -0.007 nan 8.370 nan 0.000 0.518 15 K N 0.186 120.488 120.400 -0.164 0.000 2.210 15 K HA 0.536 4.856 4.320 -0.001 0.000 0.236 15 K C 0.892 177.419 176.600 -0.123 0.000 1.016 15 K CA -0.791 55.428 56.287 -0.113 0.000 0.913 15 K CB 0.672 33.097 32.500 -0.124 0.000 1.141 15 K HN 0.006 nan 8.250 nan 0.000 0.462 16 G N 1.811 110.543 108.800 -0.115 0.000 3.197 16 G HA2 0.060 4.019 3.960 -0.001 0.000 0.257 16 G HA3 0.060 4.019 3.960 -0.001 0.000 0.257 16 G C 0.749 175.551 174.900 -0.163 0.000 0.835 16 G CA -0.122 44.868 45.100 -0.182 0.000 2.001 16 G HN 0.588 nan 8.290 nan 0.000 0.625 17 Y N -0.654 119.598 120.300 -0.081 0.000 2.403 17 Y HA -0.089 4.460 4.550 -0.001 0.000 0.291 17 Y C 2.032 177.926 175.900 -0.011 0.000 1.143 17 Y CA 0.664 58.728 58.100 -0.060 0.000 1.257 17 Y CB -0.431 38.015 38.460 -0.022 0.000 0.984 17 Y HN 0.260 nan 8.280 nan 0.000 0.550 18 N N 1.001 119.620 118.700 -0.136 0.000 2.216 18 N HA -0.060 4.679 4.740 -0.001 0.000 0.183 18 N C 2.123 177.641 175.510 0.013 0.000 1.017 18 N CA 1.329 54.379 53.050 -0.001 0.000 0.861 18 N CB -0.739 37.692 38.487 -0.093 0.000 0.986 18 N HN 0.605 nan 8.380 nan 0.000 0.428 19 G N 1.350 110.132 108.800 -0.030 0.000 2.402 19 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.216 19 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.216 19 G C 1.559 176.484 174.900 0.042 0.000 1.162 19 G CA 0.315 45.418 45.100 0.006 0.000 0.777 19 G HN 0.216 nan 8.290 nan 0.000 0.539 20 L N 1.471 122.716 121.223 0.038 0.000 2.083 20 L HA 0.185 4.524 4.340 -0.001 0.000 0.209 20 L C 2.957 179.907 176.870 0.134 0.000 1.083 20 L CA 1.941 56.826 54.840 0.075 0.000 0.752 20 L CB -0.705 41.349 42.059 -0.007 0.000 0.899 20 L HN 0.225 nan 8.230 nan 0.000 0.433 21 A N -1.003 121.885 122.820 0.114 0.000 2.070 21 A HA -0.138 4.181 4.320 -0.001 0.000 0.220 21 A C 2.069 179.728 177.584 0.124 0.000 1.159 21 A CA 1.391 53.499 52.037 0.118 0.000 0.656 21 A CB -0.428 18.643 19.000 0.120 0.000 0.800 21 A HN 0.571 nan 8.150 nan 0.000 0.453 22 E N -0.014 120.253 120.200 0.113 0.000 2.046 22 E HA -0.107 4.242 4.350 -0.001 0.000 0.190 22 E C 2.131 178.823 176.600 0.153 0.000 0.982 22 E CA 1.363 57.829 56.400 0.110 0.000 0.800 22 E CB -0.647 29.101 29.700 0.080 0.000 0.756 22 E HN 0.406 nan 8.360 nan 0.000 0.449 23 V N 1.303 121.322 119.914 0.174 0.000 2.469 23 V HA -0.180 3.939 4.120 -0.001 0.000 0.251 23 V C 2.389 178.717 176.094 0.389 0.000 1.064 23 V CA 1.951 64.392 62.300 0.235 0.000 1.066 23 V CB -1.012 30.909 31.823 0.163 0.000 0.667 23 V HN 0.340 nan 8.190 nan 0.000 0.461 24 G N -0.431 108.589 108.800 0.367 0.000 2.430 24 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.216 24 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.216 24 G C 1.582 176.636 174.900 0.256 0.000 1.146 24 G CA 0.768 46.063 45.100 0.326 0.000 0.793 24 G HN 0.450 nan 8.290 nan 0.000 0.537 25 K N 0.997 121.514 120.400 0.194 0.000 2.057 25 K HA 0.025 4.345 4.320 -0.001 0.000 0.206 25 K C 2.279 178.976 176.600 0.162 0.000 1.050 25 K CA 1.298 57.673 56.287 0.146 0.000 0.935 25 K CB -0.238 32.329 32.500 0.112 0.000 0.715 25 K HN 0.267 nan 8.250 nan 0.000 0.439 26 K N -0.732 119.793 120.400 0.209 0.000 2.026 26 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 26 K C 2.069 178.820 176.600 0.252 0.000 1.048 26 K CA 1.515 57.939 56.287 0.228 0.000 0.929 26 K CB -0.384 32.282 32.500 0.278 0.000 0.713 26 K HN 0.154 nan 8.250 nan 0.000 0.439 27 F N 2.470 122.474 119.950 0.090 0.000 2.120 27 F HA -0.253 4.273 4.527 -0.001 0.000 0.300 27 F C 2.295 178.038 175.800 -0.096 0.000 1.095 27 F CA 2.226 60.096 58.000 -0.217 0.000 1.249 27 F CB -0.241 38.631 39.000 -0.213 0.000 0.995 27 F HN 0.250 nan 8.300 nan 0.000 0.480 28 E N 0.191 120.438 120.200 0.077 0.000 2.077 28 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 28 E C 2.173 178.736 176.600 -0.063 0.000 0.989 28 E CA 1.536 57.929 56.400 -0.012 0.000 0.800 28 E CB -0.098 29.641 29.700 0.065 0.000 0.746 28 E HN 0.457 nan 8.360 nan 0.000 0.452 29 K N 0.274 120.671 120.400 -0.005 0.000 2.026 29 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 29 K C 1.844 178.426 176.600 -0.031 0.000 1.048 29 K CA 1.656 57.943 56.287 -0.001 0.000 0.929 29 K CB -0.083 32.440 32.500 0.038 0.000 0.713 29 K HN 0.133 nan 8.250 nan 0.000 0.439 30 D N -0.427 119.950 120.400 -0.039 0.000 2.178 30 D HA -0.100 4.540 4.640 -0.001 0.000 0.202 30 D C 1.859 178.074 176.300 -0.143 0.000 0.974 30 D CA 1.628 55.605 54.000 -0.039 0.000 0.841 30 D CB 0.015 40.871 40.800 0.094 0.000 0.953 30 D HN 0.396 nan 8.370 nan 0.000 0.478 31 T N -5.100 109.267 114.554 -0.312 0.000 2.959 31 T HA 0.374 4.723 4.350 -0.001 0.000 0.254 31 T C 1.646 176.214 174.700 -0.220 0.000 1.003 31 T CA 0.575 62.474 62.100 -0.335 0.000 0.950 31 T CB 0.865 69.335 68.868 -0.664 0.000 1.090 31 T HN 0.142 nan 8.240 nan 0.000 0.503 32 G N 1.642 110.333 108.800 -0.181 0.000 2.143 32 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.249 32 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.249 32 G C -0.061 174.796 174.900 -0.072 0.000 0.981 32 G CA 0.133 45.177 45.100 -0.094 0.000 0.665 32 G HN 0.663 nan 8.290 nan 0.000 0.528 33 I N 1.092 121.600 120.570 -0.102 0.000 2.312 33 I HA 0.276 4.445 4.170 -0.001 0.000 0.290 33 I C 0.784 176.949 176.117 0.079 0.000 1.008 33 I CA -0.672 60.633 61.300 0.008 0.000 1.226 33 I CB 1.376 39.428 38.000 0.088 0.000 1.371 33 I HN 0.019 nan 8.210 nan 0.000 0.468 34 K N 5.616 126.046 120.400 0.050 0.000 2.401 34 K HA 0.339 4.658 4.320 -0.001 0.000 0.278 34 K C -1.010 175.614 176.600 0.039 0.000 1.018 34 K CA -0.171 56.144 56.287 0.047 0.000 0.981 34 K CB 0.810 33.323 32.500 0.022 0.000 0.933 34 K HN 0.367 nan 8.250 nan 0.000 0.477 35 V N 3.522 123.453 119.914 0.029 0.000 2.495 35 V HA 0.289 4.408 4.120 -0.001 0.000 0.298 35 V C -0.512 175.562 176.094 -0.034 0.000 1.031 35 V CA -0.713 61.554 62.300 -0.056 0.000 0.871 35 V CB 2.016 33.767 31.823 -0.120 0.000 0.988 35 V HN 0.839 nan 8.190 nan 0.000 0.432 36 T N 4.001 118.527 114.554 -0.046 0.000 2.841 36 T HA 0.551 4.900 4.350 -0.001 0.000 0.285 36 T C -0.516 174.188 174.700 0.007 0.000 0.991 36 T CA -0.394 61.702 62.100 -0.006 0.000 0.966 36 T CB 1.641 70.514 68.868 0.008 0.000 0.962 36 T HN 0.330 nan 8.240 nan 0.000 0.438 37 V N 4.161 124.089 119.914 0.025 0.000 2.394 37 V HA 0.510 4.630 4.120 -0.001 0.000 0.282 37 V C -0.116 175.984 176.094 0.010 0.000 1.031 37 V CA -0.735 61.592 62.300 0.045 0.000 0.881 37 V CB 1.480 33.344 31.823 0.068 0.000 0.982 37 V HN 0.769 nan 8.190 nan 0.000 0.451 38 E N 3.009 123.218 120.200 0.015 0.000 2.312 38 E HA 0.476 4.826 4.350 -0.001 0.000 0.267 38 E C -1.096 175.356 176.600 -0.248 0.000 0.894 38 E CA -0.695 55.594 56.400 -0.185 0.000 0.773 38 E CB 2.372 31.976 29.700 -0.160 0.000 1.241 38 E HN 0.979 nan 8.360 nan 0.000 0.432 39 H N -1.451 117.378 119.070 -0.402 0.000 2.336 39 H HA 0.384 4.939 4.556 -0.001 0.000 0.230 39 H C -2.517 172.576 175.328 -0.392 0.000 1.426 39 H CA -1.946 53.863 56.048 -0.398 0.000 1.359 39 H CB -0.116 29.309 29.762 -0.560 0.000 1.555 39 H HN 0.094 nan 8.280 nan 0.000 0.512 40 P HA 0.071 nan 4.420 nan 0.000 0.272 40 P C -0.155 176.980 177.300 -0.276 0.000 1.230 40 P CA -0.200 62.602 63.100 -0.495 0.000 0.788 40 P CB 1.404 32.588 31.700 -0.860 0.000 0.949 41 D N 0.539 120.816 120.400 -0.205 0.000 2.304 41 D HA 0.088 4.727 4.640 -0.001 0.000 0.247 41 D C 0.137 176.364 176.300 -0.123 0.000 1.089 41 D CA -0.137 53.794 54.000 -0.114 0.000 0.910 41 D CB 0.261 41.011 40.800 -0.084 0.000 1.199 41 D HN 0.278 nan 8.370 nan 0.000 0.426 42 K N 1.500 121.853 120.400 -0.078 0.000 3.016 42 K HA -0.220 4.100 4.320 -0.001 0.000 0.262 42 K C 1.133 177.648 176.600 -0.142 0.000 1.043 42 K CA 0.625 56.852 56.287 -0.100 0.000 0.761 42 K CB -1.644 30.815 32.500 -0.067 0.000 1.230 42 K HN 0.473 nan 8.250 nan 0.000 0.485 43 L N -0.337 120.798 121.223 -0.148 0.000 2.265 43 L HA -0.141 4.199 4.340 -0.001 0.000 0.215 43 L C 2.226 179.063 176.870 -0.055 0.000 1.117 43 L CA 1.985 56.764 54.840 -0.101 0.000 0.782 43 L CB -0.386 41.639 42.059 -0.058 0.000 0.914 43 L HN 0.267 nan 8.230 nan 0.000 0.441 44 E N 0.768 120.734 120.200 -0.390 0.000 2.358 44 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 44 E C 1.512 178.004 176.600 -0.180 0.000 1.010 44 E CA 1.228 57.312 56.400 -0.527 0.000 0.856 44 E CB -0.363 28.387 29.700 -1.584 0.000 0.795 44 E HN 0.800 nan 8.360 nan 0.000 0.504 45 E N 0.856 120.979 120.200 -0.127 0.000 2.166 45 E HA 0.042 4.392 4.350 -0.001 0.000 0.192 45 E C 1.948 178.560 176.600 0.020 0.000 0.967 45 E CA 0.303 56.694 56.400 -0.014 0.000 0.840 45 E CB 0.154 29.855 29.700 0.001 0.000 0.795 45 E HN 0.209 nan 8.360 nan 0.000 0.470 46 K N 0.636 121.058 120.400 0.037 0.000 2.057 46 K HA -0.112 4.208 4.320 -0.001 0.000 0.206 46 K C 1.973 178.651 176.600 0.131 0.000 1.050 46 K CA 0.989 57.331 56.287 0.092 0.000 0.935 46 K CB -0.250 32.321 32.500 0.119 0.000 0.715 46 K HN 0.012 nan 8.250 nan 0.000 0.439 47 F N 2.746 122.730 119.950 0.057 0.000 2.087 47 F HA -0.191 4.335 4.527 -0.001 0.000 0.299 47 F C -1.195 174.432 175.800 -0.287 0.000 1.100 47 F CA 1.406 59.313 58.000 -0.155 0.000 1.226 47 F CB -1.058 37.717 39.000 -0.374 0.000 0.983 47 F HN -0.009 nan 8.300 nan 0.000 0.479 48 P HA -0.177 nan 4.420 nan 0.000 0.217 48 P C 1.358 178.473 177.300 -0.308 0.000 1.150 48 P CA 1.966 64.843 63.100 -0.371 0.000 0.832 48 P CB -0.169 31.511 31.700 -0.034 0.000 0.787 49 Q N -0.466 119.218 119.800 -0.193 0.000 2.016 49 Q HA -0.094 4.245 4.340 -0.001 0.000 0.200 49 Q C 2.151 178.041 176.000 -0.183 0.000 0.978 49 Q CA 1.904 57.621 55.803 -0.143 0.000 0.833 49 Q CB -0.835 27.860 28.738 -0.071 0.000 0.895 49 Q HN 0.223 nan 8.270 nan 0.000 0.427 50 V N -2.199 117.596 119.914 -0.199 0.000 2.719 50 V HA 0.052 4.171 4.120 -0.001 0.000 0.252 50 V C 2.057 177.955 176.094 -0.327 0.000 1.065 50 V CA 1.349 63.528 62.300 -0.201 0.000 1.086 50 V CB -0.840 30.919 31.823 -0.105 0.000 0.700 50 V HN 0.254 nan 8.190 nan 0.000 0.467 51 A N 0.947 123.428 122.820 -0.566 0.000 1.930 51 A HA 0.208 4.528 4.320 -0.001 0.000 0.217 51 A C 2.409 179.757 177.584 -0.393 0.000 1.175 51 A CA 1.731 53.384 52.037 -0.639 0.000 0.627 51 A CB -0.950 17.289 19.000 -1.269 0.000 0.815 51 A HN 0.972 nan 8.150 nan 0.000 0.443 52 A N -0.295 122.319 122.820 -0.342 0.000 2.178 52 A HA 0.026 4.345 4.320 -0.001 0.000 0.218 52 A C 1.832 179.323 177.584 -0.155 0.000 1.157 52 A CA 1.913 53.823 52.037 -0.212 0.000 0.689 52 A CB -0.855 18.041 19.000 -0.173 0.000 0.787 52 A HN 0.824 nan 8.150 nan 0.000 0.465 53 T N -5.443 109.014 114.554 -0.162 0.000 3.266 53 T HA 0.457 4.806 4.350 -0.001 0.000 0.278 53 T C 1.042 175.675 174.700 -0.112 0.000 1.010 53 T CA 0.808 62.838 62.100 -0.116 0.000 0.909 53 T CB -0.104 68.706 68.868 -0.098 0.000 1.122 53 T HN 1.598 nan 8.240 nan 0.000 0.536 54 G N 1.134 109.855 108.800 -0.131 0.000 2.153 54 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.252 54 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.252 54 G C -0.273 174.554 174.900 -0.122 0.000 0.994 54 G CA 0.396 45.428 45.100 -0.114 0.000 0.698 54 G HN 0.639 nan 8.290 nan 0.000 0.521 55 D N -0.367 119.940 120.400 -0.155 0.000 2.666 55 D HA 0.642 5.281 4.640 -0.001 0.000 0.252 55 D C 0.755 176.912 176.300 -0.239 0.000 1.143 55 D CA 0.513 54.421 54.000 -0.153 0.000 1.096 55 D CB 1.433 42.166 40.800 -0.112 0.000 1.260 55 D HN 1.343 nan 8.370 nan 0.000 0.633 56 G N 0.825 109.466 108.800 -0.267 0.000 2.662 56 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.686 56 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.686 56 G C -2.863 171.725 174.900 -0.519 0.000 1.271 56 G CA -0.949 43.852 45.100 -0.499 0.000 0.816 56 G HN 0.347 nan 8.290 nan 0.000 0.608 57 P HA 0.260 nan 4.420 nan 0.000 0.272 57 P C 0.119 177.241 177.300 -0.296 0.000 1.240 57 P CA -0.072 62.644 63.100 -0.641 0.000 0.791 57 P CB 0.843 31.889 31.700 -1.089 0.000 0.978 58 D N -0.036 120.248 120.400 -0.193 0.000 2.194 58 D HA 0.055 4.694 4.640 -0.001 0.000 0.204 58 D C 0.689 176.942 176.300 -0.078 0.000 0.964 58 D CA 1.328 55.263 54.000 -0.109 0.000 0.846 58 D CB 0.322 41.063 40.800 -0.098 0.000 0.962 58 D HN 0.352 nan 8.370 nan 0.000 0.490 59 I N 0.793 121.311 120.570 -0.087 0.000 2.582 59 I HA 0.300 4.469 4.170 -0.001 0.000 0.292 59 I C -0.972 175.138 176.117 -0.011 0.000 1.066 59 I CA -1.037 60.243 61.300 -0.034 0.000 1.053 59 I CB 2.932 40.959 38.000 0.044 0.000 1.241 59 I HN -0.244 nan 8.210 nan 0.000 0.421 60 I N 5.679 126.193 120.570 -0.094 0.000 2.465 60 I HA 0.532 4.701 4.170 -0.001 0.000 0.291 60 I C -1.627 174.572 176.117 0.135 0.000 1.014 60 I CA -0.128 61.132 61.300 -0.067 0.000 1.093 60 I CB 1.194 38.739 38.000 -0.758 0.000 1.267 60 I HN 0.240 nan 8.210 nan 0.000 0.431 61 F N 7.567 127.659 119.950 0.237 0.000 2.458 61 F HA 0.648 5.175 4.527 -0.001 0.000 0.336 61 F C -0.505 175.568 175.800 0.455 0.000 1.114 61 F CA -0.082 58.108 58.000 0.317 0.000 0.987 61 F CB 1.354 40.481 39.000 0.211 0.000 1.130 61 F HN 0.468 nan 8.300 nan 0.000 0.458 62 W N 1.919 123.460 121.300 0.403 0.000 2.986 62 W HA 0.576 5.236 4.660 -0.001 0.000 0.345 62 W C -1.485 175.201 176.519 0.278 0.000 1.191 62 W CA -1.240 56.269 57.345 0.274 0.000 1.170 62 W CB 1.269 30.848 29.460 0.198 0.000 1.438 62 W HN 0.665 nan 8.180 nan 0.000 0.567 63 A N 1.338 123.917 122.820 -0.402 0.000 2.483 63 A HA 0.089 4.408 4.320 -0.001 0.000 0.238 63 A C 1.007 178.719 177.584 0.214 0.000 1.070 63 A CA 1.094 53.038 52.037 -0.155 0.000 0.770 63 A CB -0.096 18.657 19.000 -0.411 0.000 1.008 63 A HN 0.862 nan 8.150 nan 0.000 0.497 64 H N 0.715 119.840 119.070 0.093 0.000 2.492 64 H HA -0.180 4.375 4.556 -0.001 0.000 0.296 64 H C 1.190 176.645 175.328 0.213 0.000 1.095 64 H CA 1.603 57.699 56.048 0.080 0.000 1.281 64 H CB -0.147 29.573 29.762 -0.071 0.000 1.374 64 H HN 0.741 nan 8.280 nan 0.000 0.545 65 D N 0.835 120.977 120.400 -0.431 0.000 2.265 65 D HA -0.191 4.448 4.640 -0.001 0.000 0.208 65 D C 1.749 178.013 176.300 -0.060 0.000 0.977 65 D CA 0.698 54.558 54.000 -0.234 0.000 0.871 65 D CB -0.256 40.429 40.800 -0.191 0.000 0.925 65 D HN 0.358 nan 8.370 nan 0.000 0.485 66 R N -0.687 119.814 120.500 0.002 0.000 2.240 66 R HA 0.077 4.417 4.340 -0.001 0.000 0.203 66 R C 1.808 177.609 176.300 -0.831 0.000 1.011 66 R CA 0.012 55.864 56.100 -0.413 0.000 1.007 66 R CB -0.412 29.538 30.300 -0.583 0.000 0.911 66 R HN 0.254 nan 8.270 nan 0.000 0.468 67 F N -0.239 119.455 119.950 -0.426 0.000 2.325 67 F HA 0.034 4.560 4.527 -0.001 0.000 0.299 67 F C 2.424 178.016 175.800 -0.347 0.000 1.090 67 F CA 1.073 58.885 58.000 -0.313 0.000 1.392 67 F CB -0.806 38.170 39.000 -0.039 0.000 1.053 67 F HN 0.092 nan 8.300 nan 0.000 0.521 68 G N 0.031 108.678 108.800 -0.254 0.000 2.418 68 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 68 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 68 G C 2.082 176.590 174.900 -0.654 0.000 1.158 68 G CA 0.890 45.558 45.100 -0.720 0.000 0.771 68 G HN 0.489 nan 8.290 nan 0.000 0.545 69 G N 0.011 108.567 108.800 -0.408 0.000 2.421 69 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.216 69 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.216 69 G C 1.630 176.468 174.900 -0.104 0.000 1.171 69 G CA 1.093 46.038 45.100 -0.258 0.000 0.775 69 G HN 0.388 nan 8.290 nan 0.000 0.543 70 Y N 1.326 121.541 120.300 -0.142 0.000 2.181 70 Y HA 0.079 4.629 4.550 -0.001 0.000 0.288 70 Y C 3.133 179.004 175.900 -0.049 0.000 1.146 70 Y CA 0.082 58.147 58.100 -0.059 0.000 1.164 70 Y CB -1.238 37.197 38.460 -0.041 0.000 0.982 70 Y HN 0.268 nan 8.280 nan 0.000 0.515 71 A N -0.064 122.779 122.820 0.037 0.000 1.877 71 A HA -0.278 4.041 4.320 -0.001 0.000 0.216 71 A C 2.290 179.889 177.584 0.025 0.000 1.186 71 A CA 1.878 53.922 52.037 0.012 0.000 0.620 71 A CB -0.927 18.014 19.000 -0.099 0.000 0.822 71 A HN 0.525 nan 8.150 nan 0.000 0.443 72 Q N -0.248 119.502 119.800 -0.084 0.000 2.170 72 Q HA -0.112 4.227 4.340 -0.001 0.000 0.203 72 Q C 1.151 177.189 176.000 0.063 0.000 0.976 72 Q CA 1.548 57.391 55.803 0.066 0.000 0.858 72 Q CB -0.091 28.672 28.738 0.043 0.000 0.907 72 Q HN 0.560 nan 8.270 nan 0.000 0.433 73 S N -0.319 115.407 115.700 0.044 0.000 2.679 73 S HA 0.186 4.656 4.470 -0.001 0.000 0.233 73 S C 0.548 175.165 174.600 0.028 0.000 0.951 73 S CA 0.390 58.610 58.200 0.033 0.000 0.973 73 S CB 0.364 63.580 63.200 0.026 0.000 0.778 73 S HN 0.644 nan 8.310 nan 0.000 0.477 74 G N 1.717 110.549 108.800 0.053 0.000 2.395 74 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.300 74 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.300 74 G C 0.417 175.336 174.900 0.032 0.000 0.998 74 G CA 0.399 45.529 45.100 0.050 0.000 1.046 74 G HN 0.587 nan 8.290 nan 0.000 0.513 75 L N -1.638 119.616 121.223 0.052 0.000 2.616 75 L HA 0.385 4.724 4.340 -0.001 0.000 0.229 75 L C 1.215 178.158 176.870 0.121 0.000 1.110 75 L CA 0.065 54.917 54.840 0.021 0.000 0.884 75 L CB 0.106 42.128 42.059 -0.061 0.000 1.115 75 L HN 0.220 nan 8.230 nan 0.000 0.481 76 L N 0.329 121.643 121.223 0.151 0.000 2.329 76 L HA 0.603 4.942 4.340 -0.001 0.000 0.279 76 L C 0.253 177.192 176.870 0.115 0.000 1.014 76 L CA -0.612 54.329 54.840 0.168 0.000 0.814 76 L CB 1.795 43.988 42.059 0.223 0.000 1.257 76 L HN -0.093 nan 8.230 nan 0.000 0.424 77 A N 2.364 125.244 122.820 0.099 0.000 2.409 77 A HA 0.200 4.519 4.320 -0.001 0.000 0.262 77 A C 0.082 177.706 177.584 0.067 0.000 1.113 77 A CA -0.288 51.791 52.037 0.071 0.000 0.790 77 A CB 0.253 19.291 19.000 0.063 0.000 1.046 77 A HN 0.789 nan 8.150 nan 0.000 0.496 78 E N 2.006 122.237 120.200 0.052 0.000 2.376 78 E HA 0.275 4.624 4.350 -0.001 0.000 0.266 78 E C -0.217 176.386 176.600 0.005 0.000 1.009 78 E CA -0.150 56.270 56.400 0.034 0.000 0.902 78 E CB 0.299 30.016 29.700 0.028 0.000 0.972 78 E HN 0.612 nan 8.360 nan 0.000 0.439 79 I N 1.324 121.869 120.570 -0.043 0.000 2.498 79 I HA 0.472 4.642 4.170 -0.001 0.000 0.301 79 I C -0.435 175.615 176.117 -0.111 0.000 0.984 79 I CA -0.588 60.650 61.300 -0.103 0.000 1.204 79 I CB 1.995 39.792 38.000 -0.338 0.000 1.362 79 I HN 0.389 nan 8.210 nan 0.000 0.471 80 T N 1.990 116.494 114.554 -0.083 0.000 3.296 80 T HA 0.490 4.839 4.350 -0.001 0.000 0.333 80 T C -2.461 172.200 174.700 -0.066 0.000 1.280 80 T CA -1.063 60.986 62.100 -0.086 0.000 1.558 80 T CB -0.021 68.817 68.868 -0.049 0.000 0.929 80 T HN 0.516 nan 8.240 nan 0.000 0.596 81 P HA 0.360 nan 4.420 nan 0.000 0.275 81 P C -0.241 177.052 177.300 -0.013 0.000 1.228 81 P CA -0.307 62.791 63.100 -0.005 0.000 0.786 81 P CB 0.542 32.324 31.700 0.137 0.000 0.927 82 D N 0.867 121.291 120.400 0.040 0.000 2.344 82 D HA 0.060 4.699 4.640 -0.001 0.000 0.244 82 D C 0.990 177.318 176.300 0.046 0.000 1.134 82 D CA -0.490 53.526 54.000 0.027 0.000 0.930 82 D CB 0.626 41.450 40.800 0.040 0.000 1.175 82 D HN 0.014 nan 8.370 nan 0.000 0.437 83 K N 0.970 121.371 120.400 0.002 0.000 2.144 83 K HA -0.235 4.084 4.320 -0.001 0.000 0.209 83 K C 1.936 178.560 176.600 0.040 0.000 1.047 83 K CA 1.592 57.874 56.287 -0.008 0.000 0.927 83 K CB -0.826 31.663 32.500 -0.018 0.000 0.716 83 K HN 0.657 nan 8.250 nan 0.000 0.454 84 A N 0.116 122.979 122.820 0.072 0.000 1.940 84 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 84 A C 2.129 179.796 177.584 0.139 0.000 1.176 84 A CA 1.478 53.568 52.037 0.087 0.000 0.631 84 A CB -0.616 18.438 19.000 0.091 0.000 0.814 84 A HN 0.354 nan 8.150 nan 0.000 0.446 85 F N 0.197 120.183 119.950 0.061 0.000 2.149 85 F HA -0.078 4.448 4.527 -0.001 0.000 0.294 85 F C 2.522 178.444 175.800 0.204 0.000 1.095 85 F CA 1.738 59.815 58.000 0.129 0.000 1.276 85 F CB -0.330 38.770 39.000 0.166 0.000 1.023 85 F HN 0.255 nan 8.300 nan 0.000 0.480 86 Q N 0.109 120.071 119.800 0.270 0.000 2.173 86 Q HA -0.259 4.081 4.340 -0.001 0.000 0.208 86 Q C 1.564 177.678 176.000 0.190 0.000 0.989 86 Q CA 1.834 57.710 55.803 0.121 0.000 0.872 86 Q CB -0.369 28.181 28.738 -0.314 0.000 0.909 86 Q HN 0.454 nan 8.270 nan 0.000 0.420 87 D N 0.253 120.687 120.400 0.056 0.000 2.310 87 D HA -0.090 4.549 4.640 -0.001 0.000 0.212 87 D C 1.295 177.567 176.300 -0.048 0.000 0.965 87 D CA 0.901 54.913 54.000 0.019 0.000 0.879 87 D CB 0.027 40.826 40.800 -0.001 0.000 0.921 87 D HN 0.231 nan 8.370 nan 0.000 0.510 88 K N -0.389 119.939 120.400 -0.121 0.000 2.288 88 K HA -0.025 4.295 4.320 -0.001 0.000 0.201 88 K C 0.192 176.636 176.600 -0.260 0.000 1.048 88 K CA 0.339 56.489 56.287 -0.229 0.000 0.956 88 K CB 0.361 32.629 32.500 -0.387 0.000 0.746 88 K HN 0.008 nan 8.250 nan 0.000 0.461 89 L N -0.337 120.796 121.223 -0.150 0.000 2.322 89 L HA 0.289 4.629 4.340 -0.001 0.000 0.269 89 L C -0.399 176.413 176.870 -0.097 0.000 1.012 89 L CA -0.877 53.848 54.840 -0.191 0.000 0.815 89 L CB 0.564 42.435 42.059 -0.312 0.000 1.295 89 L HN -0.068 nan 8.230 nan 0.000 0.438 90 Y N 2.945 123.244 120.300 -0.001 0.000 2.442 90 Y HA 0.102 4.652 4.550 -0.001 0.000 0.330 90 Y C -1.085 174.915 175.900 0.168 0.000 1.129 90 Y CA -0.904 57.248 58.100 0.087 0.000 1.365 90 Y CB 0.322 38.827 38.460 0.076 0.000 1.233 90 Y HN 0.521 nan 8.280 nan 0.000 0.529 91 P HA -0.267 nan 4.420 nan 0.000 0.220 91 P C 1.477 178.970 177.300 0.321 0.000 1.144 91 P CA 1.462 64.798 63.100 0.394 0.000 0.800 91 P CB -0.038 31.829 31.700 0.278 0.000 0.772 92 F N 2.082 122.124 119.950 0.153 0.000 2.186 92 F HA -0.151 4.375 4.527 -0.001 0.000 0.299 92 F C 2.242 178.049 175.800 0.011 0.000 1.090 92 F CA 2.216 60.253 58.000 0.062 0.000 1.307 92 F CB -0.796 38.212 39.000 0.013 0.000 1.019 92 F HN -0.045 nan 8.300 nan 0.000 0.489 93 T N -3.144 111.465 114.554 0.091 0.000 2.942 93 T HA -0.195 4.154 4.350 -0.001 0.000 0.265 93 T C 1.773 176.345 174.700 -0.212 0.000 1.062 93 T CA 1.061 63.080 62.100 -0.135 0.000 1.139 93 T CB -1.135 67.669 68.868 -0.106 0.000 0.883 93 T HN 0.536 nan 8.240 nan 0.000 0.468 94 W N 1.623 122.907 121.300 -0.026 0.000 2.388 94 W HA 0.106 4.765 4.660 -0.001 0.000 0.294 94 W C 2.236 178.701 176.519 -0.090 0.000 1.212 94 W CA 0.420 57.741 57.345 -0.041 0.000 1.271 94 W CB -0.208 29.251 29.460 -0.000 0.000 1.126 94 W HN 0.270 nan 8.180 nan 0.000 0.535 95 D N -0.099 120.365 120.400 0.107 0.000 2.178 95 D HA -0.152 4.487 4.640 -0.001 0.000 0.201 95 D C 2.176 178.414 176.300 -0.103 0.000 0.980 95 D CA 1.602 55.601 54.000 -0.002 0.000 0.842 95 D CB -0.234 40.531 40.800 -0.057 0.000 0.948 95 D HN 0.017 nan 8.370 nan 0.000 0.472 96 A N -0.111 122.545 122.820 -0.272 0.000 1.972 96 A HA -0.086 4.234 4.320 -0.001 0.000 0.219 96 A C 1.956 179.455 177.584 -0.142 0.000 1.169 96 A CA 1.618 53.410 52.037 -0.407 0.000 0.635 96 A CB -0.426 18.109 19.000 -0.775 0.000 0.810 96 A HN 0.312 nan 8.150 nan 0.000 0.446 97 V N -3.107 116.766 119.914 -0.068 0.000 3.249 97 V HA 0.384 4.503 4.120 -0.001 0.000 0.338 97 V C 0.422 176.572 176.094 0.093 0.000 1.363 97 V CA -0.333 61.962 62.300 -0.009 0.000 1.205 97 V CB -0.841 30.931 31.823 -0.085 0.000 1.164 97 V HN 0.391 nan 8.190 nan 0.000 0.458 98 R N 0.809 121.378 120.500 0.115 0.000 2.294 98 R HA 0.515 4.854 4.340 -0.001 0.000 0.319 98 R C -1.826 174.594 176.300 0.201 0.000 0.984 98 R CA -0.711 55.468 56.100 0.133 0.000 0.861 98 R CB 1.417 31.771 30.300 0.090 0.000 1.104 98 R HN 0.498 nan 8.270 nan 0.000 0.451 99 Y N 4.302 124.639 120.300 0.062 0.000 2.386 99 Y HA 0.191 4.741 4.550 -0.001 0.000 0.334 99 Y C -0.325 175.607 175.900 0.054 0.000 1.002 99 Y CA -0.767 57.374 58.100 0.069 0.000 1.068 99 Y CB 1.271 39.782 38.460 0.086 0.000 1.203 99 Y HN 0.957 nan 8.280 nan 0.000 0.443 100 N N 4.141 122.506 118.700 -0.560 0.000 2.735 100 N HA -0.236 4.503 4.740 -0.001 0.000 0.248 100 N C 0.762 176.187 175.510 -0.141 0.000 1.083 100 N CA 0.784 53.601 53.050 -0.387 0.000 0.703 100 N CB -0.860 37.395 38.487 -0.386 0.000 1.005 100 N HN 1.313 nan 8.380 nan 0.000 0.550 101 G N -0.389 108.361 108.800 -0.084 0.000 2.153 101 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.252 101 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.252 101 G C -0.153 174.740 174.900 -0.012 0.000 0.994 101 G CA 0.990 46.069 45.100 -0.036 0.000 0.698 101 G HN 0.469 nan 8.290 nan 0.000 0.521 102 K N -0.234 120.177 120.400 0.019 0.000 2.397 102 K HA 0.561 4.881 4.320 -0.001 0.000 0.253 102 K C 0.329 176.967 176.600 0.063 0.000 0.932 102 K CA -0.954 55.354 56.287 0.034 0.000 0.795 102 K CB 1.862 34.395 32.500 0.055 0.000 1.159 102 K HN 0.115 nan 8.250 nan 0.000 0.424 103 L N 5.042 126.278 121.223 0.021 0.000 2.462 103 L HA 0.154 4.494 4.340 -0.001 0.000 0.272 103 L C 1.298 178.194 176.870 0.043 0.000 1.166 103 L CA 0.165 55.027 54.840 0.036 0.000 0.880 103 L CB 0.108 42.147 42.059 -0.033 0.000 1.142 103 L HN 0.716 nan 8.230 nan 0.000 0.473 104 I N 0.069 120.686 120.570 0.078 0.000 4.082 104 I HA 0.602 4.771 4.170 -0.001 0.000 0.337 104 I C 0.424 176.575 176.117 0.057 0.000 1.352 104 I CA -0.152 61.208 61.300 0.099 0.000 1.097 104 I CB 0.437 38.550 38.000 0.188 0.000 1.048 104 I HN 0.542 nan 8.210 nan 0.000 0.393 105 A N 0.152 122.939 122.820 -0.055 0.000 2.544 105 A HA 0.650 4.969 4.320 -0.001 0.000 0.291 105 A C -2.123 175.358 177.584 -0.172 0.000 1.055 105 A CA -0.479 51.473 52.037 -0.141 0.000 0.651 105 A CB 0.495 19.250 19.000 -0.408 0.000 1.296 105 A HN 0.166 nan 8.150 nan 0.000 0.431 106 Y N 0.580 120.825 120.300 -0.091 0.000 2.326 106 Y HA 0.492 5.041 4.550 -0.001 0.000 0.337 106 Y C -2.181 173.569 175.900 -0.249 0.000 1.023 106 Y CA -1.704 56.344 58.100 -0.087 0.000 1.143 106 Y CB 1.352 39.801 38.460 -0.018 0.000 1.183 106 Y HN 0.390 nan 8.280 nan 0.000 0.485 107 P HA 0.151 nan 4.420 nan 0.000 0.278 107 P C -0.114 177.106 177.300 -0.135 0.000 1.238 107 P CA 0.038 62.977 63.100 -0.267 0.000 0.794 107 P CB 1.315 32.730 31.700 -0.476 0.000 0.955 108 I N 0.140 120.684 120.570 -0.044 0.000 3.739 108 I HA 0.405 4.574 4.170 -0.001 0.000 0.272 108 I C 0.728 176.882 176.117 0.062 0.000 1.167 108 I CA 0.306 61.631 61.300 0.043 0.000 1.386 108 I CB -0.633 37.454 38.000 0.146 0.000 1.490 108 I HN 0.312 nan 8.210 nan 0.000 0.452 109 A N 0.704 123.566 122.820 0.069 0.000 2.604 109 A HA 0.666 4.986 4.320 -0.001 0.000 0.295 109 A C -1.277 176.366 177.584 0.100 0.000 1.067 109 A CA -0.363 51.728 52.037 0.090 0.000 0.683 109 A CB 1.555 20.616 19.000 0.102 0.000 1.281 109 A HN -0.161 nan 8.150 nan 0.000 0.407 110 V N 1.738 121.718 119.914 0.110 0.000 2.439 110 V HA 0.476 4.595 4.120 -0.001 0.000 0.282 110 V C -0.137 176.036 176.094 0.132 0.000 1.039 110 V CA -0.202 62.185 62.300 0.144 0.000 0.913 110 V CB 1.050 32.954 31.823 0.135 0.000 0.983 110 V HN 0.910 nan 8.190 nan 0.000 0.460 111 E N 3.302 123.609 120.200 0.178 0.000 2.256 111 E HA 0.882 5.231 4.350 -0.001 0.000 0.267 111 E C -0.711 176.019 176.600 0.217 0.000 0.892 111 E CA -0.930 55.582 56.400 0.188 0.000 0.775 111 E CB 2.566 32.438 29.700 0.287 0.000 1.207 111 E HN 0.802 nan 8.360 nan 0.000 0.420 112 A N 2.167 125.076 122.820 0.148 0.000 2.589 112 A HA 0.489 4.809 4.320 -0.001 0.000 0.296 112 A C -1.198 176.399 177.584 0.023 0.000 1.062 112 A CA -0.762 51.350 52.037 0.125 0.000 0.686 112 A CB 0.857 19.916 19.000 0.097 0.000 1.282 112 A HN 0.535 nan 8.150 nan 0.000 0.404 113 L N 1.301 122.501 121.223 -0.038 0.000 2.436 113 L HA 0.558 4.897 4.340 -0.001 0.000 0.265 113 L C 0.597 177.434 176.870 -0.056 0.000 1.168 113 L CA 0.037 54.810 54.840 -0.111 0.000 0.815 113 L CB 1.384 43.315 42.059 -0.214 0.000 1.109 113 L HN 0.748 nan 8.230 nan 0.000 0.462 114 S N 1.247 116.921 115.700 -0.042 0.000 2.661 114 S HA 0.508 4.977 4.470 -0.001 0.000 0.285 114 S C -0.932 173.648 174.600 -0.034 0.000 1.138 114 S CA -0.681 57.517 58.200 -0.004 0.000 0.855 114 S CB 1.926 65.173 63.200 0.077 0.000 1.136 114 S HN 0.406 nan 8.310 nan 0.000 0.484 115 L N 2.404 123.606 121.223 -0.036 0.000 2.290 115 L HA 0.539 4.878 4.340 -0.001 0.000 0.284 115 L C -1.426 175.471 176.870 0.045 0.000 1.078 115 L CA -0.256 54.548 54.840 -0.059 0.000 0.815 115 L CB 0.228 42.225 42.059 -0.103 0.000 1.162 115 L HN 0.595 nan 8.230 nan 0.000 0.435 116 I N 5.702 126.267 120.570 -0.008 0.000 2.406 116 I HA 0.303 4.472 4.170 -0.001 0.000 0.290 116 I C -0.987 175.203 176.117 0.120 0.000 0.999 116 I CA -0.708 60.583 61.300 -0.015 0.000 1.124 116 I CB 1.522 39.335 38.000 -0.312 0.000 1.289 116 I HN 0.457 nan 8.210 nan 0.000 0.441 117 Y N 4.163 124.560 120.300 0.161 0.000 2.570 117 Y HA 0.528 5.077 4.550 -0.001 0.000 0.345 117 Y C -0.599 175.557 175.900 0.426 0.000 1.014 117 Y CA -1.695 56.596 58.100 0.319 0.000 1.063 117 Y CB 0.743 39.276 38.460 0.122 0.000 1.272 117 Y HN 0.423 nan 8.280 nan 0.000 0.477 118 N N 2.487 121.396 118.700 0.348 0.000 2.415 118 N HA 0.126 4.865 4.740 -0.001 0.000 0.246 118 N C 0.182 175.745 175.510 0.089 0.000 1.078 118 N CA -0.028 53.049 53.050 0.045 0.000 0.942 118 N CB 0.916 39.303 38.487 -0.168 0.000 1.140 118 N HN 0.880 nan 8.380 nan 0.000 0.501 119 K N 1.808 122.199 120.400 -0.015 0.000 2.209 119 K HA -0.104 4.215 4.320 -0.001 0.000 0.204 119 K C 0.449 177.076 176.600 0.046 0.000 1.048 119 K CA 1.096 57.411 56.287 0.047 0.000 0.940 119 K CB 0.343 32.806 32.500 -0.062 0.000 0.729 119 K HN 0.523 nan 8.250 nan 0.000 0.451 120 D N 0.429 120.830 120.400 0.003 0.000 2.183 120 D HA -0.088 4.551 4.640 -0.001 0.000 0.203 120 D C 1.659 177.962 176.300 0.006 0.000 0.969 120 D CA 0.820 54.818 54.000 -0.004 0.000 0.842 120 D CB 0.153 40.937 40.800 -0.026 0.000 0.957 120 D HN 0.028 nan 8.370 nan 0.000 0.484 121 L N -0.321 120.909 121.223 0.011 0.000 2.249 121 L HA 0.163 4.502 4.340 -0.001 0.000 0.207 121 L C 0.840 177.737 176.870 0.045 0.000 1.090 121 L CA 0.834 55.683 54.840 0.015 0.000 0.802 121 L CB 0.177 42.234 42.059 -0.003 0.000 0.947 121 L HN -0.066 nan 8.230 nan 0.000 0.453 122 L N 1.256 122.536 121.223 0.095 0.000 2.502 122 L HA 0.244 4.583 4.340 -0.001 0.000 0.249 122 L C -1.413 175.536 176.870 0.132 0.000 1.446 122 L CA -0.876 54.024 54.840 0.101 0.000 0.887 122 L CB 1.351 43.481 42.059 0.119 0.000 1.126 122 L HN -0.048 nan 8.230 nan 0.000 0.509 123 P HA -0.161 nan 4.420 nan 0.000 0.218 123 P C -0.179 177.152 177.300 0.052 0.000 1.146 123 P CA 1.287 64.434 63.100 0.078 0.000 0.820 123 P CB 0.229 31.948 31.700 0.031 0.000 0.778 124 N N 0.183 118.870 118.700 -0.020 0.000 2.549 124 N HA 0.256 4.996 4.740 -0.001 0.000 0.281 124 N C -2.659 172.726 175.510 -0.208 0.000 1.084 124 N CA -1.489 51.495 53.050 -0.110 0.000 0.862 124 N CB 1.840 40.280 38.487 -0.078 0.000 1.333 124 N HN 0.136 nan 8.380 nan 0.000 0.523 125 P HA 0.362 nan 4.420 nan 0.000 0.274 125 P C -2.637 174.486 177.300 -0.295 0.000 1.231 125 P CA -1.081 61.739 63.100 -0.467 0.000 0.790 125 P CB 0.056 31.184 31.700 -0.952 0.000 0.951 126 P HA 0.144 nan 4.420 nan 0.000 0.268 126 P C 0.548 177.734 177.300 -0.190 0.000 1.204 126 P CA 0.077 63.072 63.100 -0.174 0.000 0.768 126 P CB 0.407 32.011 31.700 -0.159 0.000 0.842 127 K N 0.134 120.452 120.400 -0.137 0.000 2.379 127 K HA 0.093 4.412 4.320 -0.001 0.000 0.194 127 K C 0.737 177.279 176.600 -0.096 0.000 1.031 127 K CA 0.568 56.782 56.287 -0.120 0.000 1.037 127 K CB 0.138 32.585 32.500 -0.087 0.000 0.824 127 K HN 0.590 nan 8.250 nan 0.000 0.516 128 T N -3.879 110.625 114.554 -0.082 0.000 2.906 128 T HA 0.239 4.589 4.350 -0.001 0.000 0.295 128 T C 0.089 174.782 174.700 -0.012 0.000 1.061 128 T CA -0.929 61.161 62.100 -0.015 0.000 1.000 128 T CB 1.123 70.002 68.868 0.018 0.000 1.103 128 T HN 0.151 nan 8.240 nan 0.000 0.486 129 W N 0.773 122.035 121.300 -0.063 0.000 2.388 129 W HA 0.102 4.762 4.660 -0.000 0.000 0.294 129 W C 2.183 178.722 176.519 0.034 0.000 1.212 129 W CA 0.948 58.244 57.345 -0.083 0.000 1.271 129 W CB -0.251 29.011 29.460 -0.331 0.000 1.126 129 W HN 0.845 nan 8.180 nan 0.000 0.535 130 E N 0.376 120.719 120.200 0.239 0.000 2.130 130 E HA -0.266 4.083 4.350 -0.001 0.000 0.196 130 E C 1.789 178.558 176.600 0.282 0.000 0.998 130 E CA 1.994 58.597 56.400 0.337 0.000 0.806 130 E CB -0.593 29.223 29.700 0.193 0.000 0.738 130 E HN 0.508 nan 8.360 nan 0.000 0.459 131 E N 0.364 120.655 120.200 0.150 0.000 2.511 131 E HA -0.052 4.298 4.350 -0.001 0.000 0.196 131 E C 1.639 178.274 176.600 0.058 0.000 1.066 131 E CA 0.228 56.677 56.400 0.082 0.000 0.871 131 E CB -0.139 29.576 29.700 0.025 0.000 0.863 131 E HN 0.316 nan 8.360 nan 0.000 0.520 132 I N 1.383 122.019 120.570 0.111 0.000 2.315 132 I HA -0.121 4.049 4.170 -0.001 0.000 0.248 132 I C -0.555 175.522 176.117 -0.066 0.000 1.117 132 I CA 0.637 61.967 61.300 0.050 0.000 1.404 132 I CB -1.025 37.054 38.000 0.132 0.000 1.071 132 I HN 0.098 nan 8.210 nan 0.000 0.419 133 P HA -0.162 nan 4.420 nan 0.000 0.215 133 P C 1.548 178.675 177.300 -0.290 0.000 1.157 133 P CA 1.746 64.546 63.100 -0.501 0.000 0.868 133 P CB 0.012 31.581 31.700 -0.218 0.000 0.788 134 A N -0.845 121.922 122.820 -0.088 0.000 1.933 134 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 134 A C 2.146 179.709 177.584 -0.036 0.000 1.175 134 A CA 1.362 53.380 52.037 -0.031 0.000 0.628 134 A CB -1.678 17.323 19.000 0.003 0.000 0.814 134 A HN 0.130 nan 8.150 nan 0.000 0.444 135 L N 0.084 121.281 121.223 -0.044 0.000 2.083 135 L HA -0.155 4.185 4.340 -0.001 0.000 0.209 135 L C 1.934 178.787 176.870 -0.028 0.000 1.083 135 L CA 2.545 57.368 54.840 -0.030 0.000 0.752 135 L CB -0.474 41.568 42.059 -0.029 0.000 0.899 135 L HN 0.521 nan 8.230 nan 0.000 0.433 136 D N -1.023 119.337 120.400 -0.067 0.000 2.123 136 D HA -0.183 4.456 4.640 -0.001 0.000 0.200 136 D C 2.142 178.456 176.300 0.023 0.000 0.976 136 D CA 1.206 55.190 54.000 -0.027 0.000 0.831 136 D CB 0.102 40.855 40.800 -0.079 0.000 0.974 136 D HN 0.217 nan 8.370 nan 0.000 0.469 137 K N 0.093 120.503 120.400 0.017 0.000 2.103 137 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 137 K C 2.106 178.728 176.600 0.037 0.000 1.048 137 K CA 1.314 57.636 56.287 0.060 0.000 0.930 137 K CB -0.093 32.446 32.500 0.064 0.000 0.716 137 K HN 0.266 nan 8.250 nan 0.000 0.444 138 E N 1.001 121.213 120.200 0.019 0.000 2.047 138 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 138 E C 1.891 178.502 176.600 0.017 0.000 0.987 138 E CA 0.943 57.352 56.400 0.015 0.000 0.799 138 E CB 0.015 29.719 29.700 0.007 0.000 0.752 138 E HN 0.194 nan 8.360 nan 0.000 0.449 139 L N 0.564 121.798 121.223 0.018 0.000 2.141 139 L HA -0.129 4.211 4.340 -0.001 0.000 0.209 139 L C 2.507 179.392 176.870 0.025 0.000 1.094 139 L CA 0.721 55.573 54.840 0.020 0.000 0.763 139 L CB -0.238 41.836 42.059 0.023 0.000 0.908 139 L HN 0.010 nan 8.230 nan 0.000 0.437 140 K N 0.293 120.714 120.400 0.036 0.000 2.211 140 K HA -0.035 4.284 4.320 -0.001 0.000 0.203 140 K C 2.074 178.691 176.600 0.027 0.000 1.050 140 K CA 1.260 57.570 56.287 0.038 0.000 0.945 140 K CB -0.319 32.215 32.500 0.055 0.000 0.732 140 K HN 0.265 nan 8.250 nan 0.000 0.451 141 A N 1.172 124.006 122.820 0.025 0.000 2.172 141 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 141 A C 1.474 179.066 177.584 0.013 0.000 1.154 141 A CA 1.218 53.266 52.037 0.018 0.000 0.701 141 A CB -0.090 18.921 19.000 0.017 0.000 0.789 141 A HN 0.244 nan 8.150 nan 0.000 0.465 142 K N -1.791 118.616 120.400 0.012 0.000 2.387 142 K HA 0.345 4.664 4.320 -0.001 0.000 0.203 142 K C 0.799 177.403 176.600 0.006 0.000 1.030 142 K CA 0.409 56.700 56.287 0.007 0.000 1.099 142 K CB 0.562 33.065 32.500 0.005 0.000 0.863 142 K HN 0.502 nan 8.250 nan 0.000 0.529 143 G N 1.759 110.565 108.800 0.010 0.000 2.132 143 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.234 143 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.234 143 G C -0.169 174.737 174.900 0.009 0.000 0.989 143 G CA 0.092 45.198 45.100 0.009 0.000 0.676 143 G HN 0.065 nan 8.290 nan 0.000 0.522 144 K N -0.050 120.358 120.400 0.013 0.000 2.346 144 K HA 0.834 5.153 4.320 -0.001 0.000 0.238 144 K C 0.180 176.798 176.600 0.030 0.000 1.039 144 K CA -0.006 56.289 56.287 0.014 0.000 0.861 144 K CB 1.803 34.305 32.500 0.005 0.000 1.278 144 K HN 0.643 nan 8.250 nan 0.000 0.460 145 S N -1.517 114.207 115.700 0.040 0.000 2.568 145 S HA 0.623 5.092 4.470 -0.001 0.000 0.293 145 S C 0.608 175.249 174.600 0.069 0.000 1.089 145 S CA -0.434 57.803 58.200 0.061 0.000 0.945 145 S CB 1.883 65.127 63.200 0.073 0.000 1.077 145 S HN 0.565 nan 8.310 nan 0.000 0.485 146 A N 0.738 123.601 122.820 0.073 0.000 1.854 146 A HA 0.417 4.737 4.320 -0.001 0.000 0.214 146 A C 0.537 178.187 177.584 0.109 0.000 1.192 146 A CA 1.044 53.123 52.037 0.070 0.000 0.611 146 A CB -0.580 18.442 19.000 0.036 0.000 0.832 146 A HN 0.913 nan 8.150 nan 0.000 0.442 147 L N -1.530 119.778 121.223 0.140 0.000 2.409 147 L HA 0.779 5.118 4.340 -0.001 0.000 0.262 147 L C -1.129 175.881 176.870 0.235 0.000 0.992 147 L CA -0.283 54.676 54.840 0.199 0.000 0.817 147 L CB 1.904 44.093 42.059 0.216 0.000 1.350 147 L HN 0.350 nan 8.230 nan 0.000 0.411 148 M N 5.551 125.320 119.600 0.282 0.000 2.274 148 M HA 0.496 4.975 4.480 -0.001 0.000 0.272 148 M C -1.728 174.748 176.300 0.293 0.000 1.053 148 M CA -0.281 55.146 55.300 0.212 0.000 0.978 148 M CB 1.940 34.617 32.600 0.129 0.000 1.836 148 M HN 0.592 nan 8.290 nan 0.000 0.484 149 F N 0.383 120.344 119.950 0.019 0.000 2.711 149 F HA 0.620 5.146 4.527 -0.002 0.000 0.313 149 F C -0.734 174.999 175.800 -0.113 0.000 1.141 149 F CA -1.304 56.667 58.000 -0.048 0.000 0.941 149 F CB 0.809 39.849 39.000 0.067 0.000 1.349 149 F HN 0.445 nan 8.300 nan 0.000 0.464 150 N N 1.550 120.129 118.700 -0.202 0.000 2.427 150 N HA 0.151 4.890 4.740 -0.001 0.000 0.269 150 N C 0.062 175.432 175.510 -0.234 0.000 1.235 150 N CA 0.098 52.939 53.050 -0.347 0.000 0.934 150 N CB 0.382 38.476 38.487 -0.654 0.000 1.121 150 N HN 0.799 nan 8.380 nan 0.000 0.480 151 L N 2.185 123.265 121.223 -0.238 0.000 2.592 151 L HA 0.109 4.449 4.340 -0.001 0.000 0.227 151 L C 1.404 178.271 176.870 -0.005 0.000 1.127 151 L CA 0.072 54.819 54.840 -0.154 0.000 0.884 151 L CB 0.060 41.983 42.059 -0.226 0.000 1.065 151 L HN 0.453 nan 8.230 nan 0.000 0.457 152 Q N -0.147 119.659 119.800 0.011 0.000 2.354 152 Q HA 0.127 4.466 4.340 -0.001 0.000 0.203 152 Q C 0.251 176.328 176.000 0.128 0.000 0.933 152 Q CA 0.678 56.516 55.803 0.059 0.000 0.901 152 Q CB 0.476 29.239 28.738 0.040 0.000 1.007 152 Q HN 0.301 nan 8.270 nan 0.000 0.495 153 E N 1.481 121.804 120.200 0.204 0.000 2.145 153 E HA 0.164 4.513 4.350 -0.001 0.000 0.270 153 E C -1.802 175.065 176.600 0.445 0.000 0.906 153 E CA -2.028 54.558 56.400 0.309 0.000 0.761 153 E CB 1.894 31.835 29.700 0.402 0.000 1.116 153 E HN -0.079 nan 8.360 nan 0.000 0.408 154 P HA -0.211 nan 4.420 nan 0.000 0.222 154 P C 1.294 178.999 177.300 0.675 0.000 1.142 154 P CA 0.961 64.368 63.100 0.511 0.000 0.788 154 P CB 0.174 32.179 31.700 0.509 0.000 0.767 155 Y N 0.607 121.103 120.300 0.325 0.000 2.165 155 Y HA -0.200 4.349 4.550 -0.001 0.000 0.286 155 Y C 2.047 178.137 175.900 0.317 0.000 1.155 155 Y CA 1.599 59.824 58.100 0.208 0.000 1.164 155 Y CB -1.168 37.194 38.460 -0.163 0.000 0.978 155 Y HN -0.201 nan 8.280 nan 0.000 0.513 156 F N -0.752 119.431 119.950 0.388 0.000 2.367 156 F HA -0.075 4.451 4.527 -0.001 0.000 0.298 156 F C 2.408 178.435 175.800 0.380 0.000 1.094 156 F CA 1.395 59.594 58.000 0.331 0.000 1.409 156 F CB -0.454 38.866 39.000 0.534 0.000 1.064 156 F HN 0.096 nan 8.300 nan 0.000 0.528 157 T N -3.748 111.173 114.554 0.613 0.000 3.037 157 T HA -0.137 4.212 4.350 -0.001 0.000 0.252 157 T C 1.841 176.717 174.700 0.293 0.000 1.073 157 T CA -0.108 62.270 62.100 0.463 0.000 1.091 157 T CB -0.690 68.416 68.868 0.396 0.000 0.935 157 T HN 0.496 nan 8.240 nan 0.000 0.488 158 W N 2.997 124.429 121.300 0.219 0.000 2.325 158 W HA -0.083 4.577 4.660 -0.001 0.000 0.299 158 W C -1.721 174.809 176.519 0.018 0.000 1.215 158 W CA 1.150 58.593 57.345 0.163 0.000 1.244 158 W CB -1.113 28.558 29.460 0.351 0.000 1.140 158 W HN 0.293 nan 8.180 nan 0.000 0.523 159 P HA -0.229 nan 4.420 nan 0.000 0.216 159 P C 2.085 179.246 177.300 -0.232 0.000 1.150 159 P CA 1.781 64.817 63.100 -0.105 0.000 0.843 159 P CB -0.493 31.216 31.700 0.014 0.000 0.787 160 L N -1.137 119.916 121.223 -0.285 0.000 2.072 160 L HA -0.076 4.264 4.340 -0.001 0.000 0.205 160 L C 2.144 178.667 176.870 -0.579 0.000 1.079 160 L CA 1.429 55.920 54.840 -0.583 0.000 0.752 160 L CB -0.456 41.055 42.059 -0.913 0.000 0.906 160 L HN -0.085 nan 8.230 nan 0.000 0.436 161 I N -0.146 120.106 120.570 -0.530 0.000 2.394 161 I HA -0.219 3.951 4.170 -0.001 0.000 0.251 161 I C 2.535 178.228 176.117 -0.707 0.000 1.136 161 I CA 1.035 61.994 61.300 -0.567 0.000 1.425 161 I CB -0.388 37.293 38.000 -0.531 0.000 1.079 161 I HN 0.246 nan 8.210 nan 0.000 0.425 162 A N 0.580 122.853 122.820 -0.912 0.000 2.081 162 A HA 0.176 4.495 4.320 -0.001 0.000 0.214 162 A C 2.540 179.931 177.584 -0.322 0.000 1.158 162 A CA 0.970 52.566 52.037 -0.734 0.000 0.724 162 A CB -0.419 18.058 19.000 -0.873 0.000 0.826 162 A HN 0.351 nan 8.150 nan 0.000 0.463 163 A N 0.519 123.187 122.820 -0.252 0.000 1.881 163 A HA -0.304 4.016 4.320 -0.001 0.000 0.219 163 A C 1.808 179.387 177.584 -0.008 0.000 1.215 163 A CA 2.400 54.394 52.037 -0.073 0.000 0.648 163 A CB -0.652 18.356 19.000 0.013 0.000 0.832 163 A HN 0.451 nan 8.150 nan 0.000 0.455 164 D N -3.099 117.323 120.400 0.036 0.000 2.339 164 D HA 0.313 4.952 4.640 -0.001 0.000 0.217 164 D C 1.032 177.333 176.300 0.001 0.000 1.050 164 D CA 1.272 55.288 54.000 0.028 0.000 0.856 164 D CB 0.272 41.122 40.800 0.084 0.000 0.922 164 D HN 0.483 nan 8.370 nan 0.000 0.518 165 G N -1.333 107.451 108.800 -0.027 0.000 3.942 165 G HA2 0.026 3.986 3.960 -0.001 0.000 0.219 165 G HA3 0.026 3.986 3.960 -0.001 0.000 0.219 165 G C 0.767 175.689 174.900 0.036 0.000 0.869 165 G CA -0.088 45.026 45.100 0.025 0.000 0.851 165 G HN 0.426 nan 8.290 nan 0.000 0.560 166 G N 0.374 109.093 108.800 -0.135 0.000 2.554 166 G HA2 0.594 4.554 3.960 -0.001 0.000 0.238 166 G HA3 0.594 4.554 3.960 -0.001 0.000 0.238 166 G C -0.302 174.645 174.900 0.078 0.000 1.259 166 G CA 0.807 45.787 45.100 -0.200 0.000 0.843 166 G HN 1.499 nan 8.290 nan 0.000 0.582 167 Y N -2.412 118.088 120.300 0.333 0.000 2.641 167 Y HA 0.664 5.213 4.550 -0.001 0.000 0.333 167 Y C 0.524 176.605 175.900 0.302 0.000 1.174 167 Y CA -0.756 57.605 58.100 0.436 0.000 1.057 167 Y CB 0.606 39.186 38.460 0.200 0.000 1.322 167 Y HN 0.719 nan 8.280 nan 0.000 0.457 168 A N 1.337 124.233 122.820 0.126 0.000 1.849 168 A HA 0.426 4.745 4.320 -0.001 0.000 0.214 168 A C -0.390 176.770 177.584 -0.707 0.000 1.269 168 A CA 1.138 52.667 52.037 -0.847 0.000 0.605 168 A CB -0.328 17.635 19.000 -1.727 0.000 0.937 168 A HN 0.545 nan 8.150 nan 0.000 0.461 169 F N -0.689 119.361 119.950 0.167 0.000 2.556 169 F HA 0.428 4.954 4.527 -0.001 0.000 0.314 169 F C 0.051 176.088 175.800 0.393 0.000 1.106 169 F CA -1.073 57.098 58.000 0.285 0.000 0.911 169 F CB 1.638 40.709 39.000 0.119 0.000 1.190 169 F HN 0.108 nan 8.300 nan 0.000 0.448 170 K N 2.454 123.138 120.400 0.473 0.000 2.416 170 K HA 0.036 4.355 4.320 -0.001 0.000 0.283 170 K C -1.282 175.481 176.600 0.272 0.000 1.037 170 K CA -0.138 56.241 56.287 0.153 0.000 0.995 170 K CB 0.283 32.832 32.500 0.082 0.000 0.938 170 K HN 0.710 nan 8.250 nan 0.000 0.475 171 Y N 3.964 124.284 120.300 0.033 0.000 2.595 171 Y HA 0.153 4.703 4.550 -0.001 0.000 0.347 171 Y C -0.780 175.039 175.900 -0.135 0.000 1.025 171 Y CA -0.745 57.257 58.100 -0.164 0.000 1.295 171 Y CB 0.594 38.897 38.460 -0.262 0.000 1.147 171 Y HN 0.606 nan 8.280 nan 0.000 0.515 172 E N 5.306 125.279 120.200 -0.377 0.000 2.046 172 E HA 0.186 4.535 4.350 -0.001 0.000 0.279 172 E C -0.528 175.789 176.600 -0.471 0.000 0.989 172 E CA -0.420 55.791 56.400 -0.315 0.000 0.798 172 E CB -0.320 29.286 29.700 -0.156 0.000 1.086 172 E HN 0.682 nan 8.360 nan 0.000 0.399 173 N N 3.354 121.789 118.700 -0.443 0.000 2.637 173 N HA -0.265 4.474 4.740 -0.001 0.000 0.287 173 N C 0.707 175.932 175.510 -0.474 0.000 1.130 173 N CA 1.059 53.887 53.050 -0.370 0.000 0.764 173 N CB -1.518 36.852 38.487 -0.196 0.000 0.935 173 N HN 0.798 nan 8.380 nan 0.000 0.558 174 G N -1.407 106.952 108.800 -0.735 0.000 2.189 174 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.267 174 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.267 174 G C -0.027 174.579 174.900 -0.489 0.000 0.975 174 G CA 0.906 45.738 45.100 -0.447 0.000 0.644 174 G HN 0.819 nan 8.290 nan 0.000 0.537 175 K N -0.811 119.114 120.400 -0.792 0.000 2.502 175 K HA 0.592 4.912 4.320 -0.001 0.000 0.257 175 K C -1.256 175.123 176.600 -0.367 0.000 0.938 175 K CA -0.862 55.193 56.287 -0.387 0.000 0.819 175 K CB 1.358 33.742 32.500 -0.193 0.000 1.333 175 K HN 0.035 nan 8.250 nan 0.000 0.434 176 Y N 0.706 121.049 120.300 0.072 0.000 2.323 176 Y HA 0.170 4.719 4.550 -0.001 0.000 0.331 176 Y C 0.617 176.536 175.900 0.031 0.000 1.092 176 Y CA -0.335 57.844 58.100 0.132 0.000 1.150 176 Y CB 1.010 39.549 38.460 0.131 0.000 1.200 176 Y HN 0.339 nan 8.280 nan 0.000 0.472 177 D N 4.658 125.210 120.400 0.255 0.000 2.428 177 D HA 0.101 4.741 4.640 -0.001 0.000 0.221 177 D C 0.950 177.373 176.300 0.205 0.000 1.123 177 D CA -0.195 53.905 54.000 0.168 0.000 0.869 177 D CB 0.630 41.523 40.800 0.156 0.000 1.032 177 D HN 0.728 nan 8.370 nan 0.000 0.506 178 I N 0.619 121.210 120.570 0.035 0.000 3.241 178 I HA -0.080 4.089 4.170 -0.001 0.000 0.280 178 I C 0.960 177.190 176.117 0.187 0.000 1.320 178 I CA 0.523 61.797 61.300 -0.042 0.000 1.413 178 I CB 0.088 37.975 38.000 -0.189 0.000 1.060 178 I HN 0.029 nan 8.210 nan 0.000 0.500 179 K N 0.474 120.986 120.400 0.186 0.000 2.313 179 K HA 0.075 4.395 4.320 -0.001 0.000 0.197 179 K C 0.296 177.023 176.600 0.213 0.000 1.061 179 K CA 0.128 56.519 56.287 0.173 0.000 0.980 179 K CB 0.185 32.754 32.500 0.115 0.000 0.888 179 K HN 0.182 nan 8.250 nan 0.000 0.502 180 D N 1.885 122.442 120.400 0.262 0.000 2.468 180 D HA 0.113 4.752 4.640 -0.001 0.000 0.218 180 D C -1.139 175.401 176.300 0.401 0.000 1.155 180 D CA -0.187 53.987 54.000 0.291 0.000 0.924 180 D CB 0.510 41.471 40.800 0.268 0.000 1.029 180 D HN -0.261 nan 8.370 nan 0.000 0.515 181 V N 2.492 122.563 119.914 0.263 0.000 2.547 181 V HA 0.665 4.785 4.120 -0.001 0.000 0.299 181 V C 1.214 177.209 176.094 -0.165 0.000 1.040 181 V CA -0.749 61.611 62.300 0.100 0.000 0.913 181 V CB 2.004 33.859 31.823 0.054 0.000 0.992 181 V HN 0.622 nan 8.190 nan 0.000 0.449 182 G N 1.788 110.148 108.800 -0.733 0.000 4.644 182 G HA2 0.363 4.322 3.960 -0.001 0.000 0.307 182 G HA3 0.363 4.322 3.960 -0.001 0.000 0.307 182 G C 0.488 175.087 174.900 -0.502 0.000 1.331 182 G CA 0.438 44.794 45.100 -1.241 0.000 1.059 182 G HN 0.825 nan 8.290 nan 0.000 0.590 183 V N -3.682 116.140 119.914 -0.153 0.000 3.621 183 V HA 0.249 4.368 4.120 -0.001 0.000 0.285 183 V C 1.041 177.126 176.094 -0.015 0.000 1.346 183 V CA 0.934 63.254 62.300 0.033 0.000 1.104 183 V CB 0.791 32.694 31.823 0.134 0.000 0.913 183 V HN 0.174 nan 8.190 nan 0.000 0.432 184 D N 1.646 122.016 120.400 -0.050 0.000 2.392 184 D HA 0.064 4.703 4.640 -0.001 0.000 0.206 184 D C 0.838 177.124 176.300 -0.023 0.000 1.046 184 D CA 0.358 54.345 54.000 -0.022 0.000 0.865 184 D CB 0.133 40.930 40.800 -0.006 0.000 0.969 184 D HN 0.792 nan 8.370 nan 0.000 0.509 185 N N -0.099 118.574 118.700 -0.044 0.000 2.297 185 N HA 0.072 4.812 4.740 -0.001 0.000 0.232 185 N C 1.091 176.598 175.510 -0.006 0.000 1.311 185 N CA 0.499 53.541 53.050 -0.014 0.000 0.897 185 N CB 0.448 38.934 38.487 -0.002 0.000 1.137 185 N HN -0.150 nan 8.380 nan 0.000 0.449 186 A N 0.126 122.952 122.820 0.011 0.000 1.940 186 A HA -0.045 4.275 4.320 -0.001 0.000 0.219 186 A C 2.104 179.699 177.584 0.018 0.000 1.176 186 A CA 1.877 53.924 52.037 0.016 0.000 0.631 186 A CB -1.727 17.285 19.000 0.021 0.000 0.814 186 A HN 0.839 nan 8.150 nan 0.000 0.446 187 G N -0.414 108.393 108.800 0.012 0.000 2.459 187 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.217 187 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.217 187 G C 1.797 176.687 174.900 -0.016 0.000 1.183 187 G CA 1.594 46.701 45.100 0.012 0.000 0.776 187 G HN 0.865 nan 8.290 nan 0.000 0.552 188 A N 0.661 123.440 122.820 -0.069 0.000 1.940 188 A HA -0.058 4.262 4.320 -0.001 0.000 0.219 188 A C 2.315 179.857 177.584 -0.071 0.000 1.176 188 A CA 2.086 54.049 52.037 -0.122 0.000 0.631 188 A CB -0.343 18.587 19.000 -0.115 0.000 0.814 188 A HN 0.426 nan 8.150 nan 0.000 0.446 189 K N -0.446 119.941 120.400 -0.022 0.000 2.097 189 K HA 0.023 4.342 4.320 -0.001 0.000 0.205 189 K C 2.353 178.970 176.600 0.029 0.000 1.050 189 K CA 0.949 57.236 56.287 0.001 0.000 0.938 189 K CB -0.297 32.211 32.500 0.014 0.000 0.718 189 K HN 0.437 nan 8.250 nan 0.000 0.442 190 A N 1.481 124.345 122.820 0.073 0.000 1.858 190 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 190 A C 2.437 180.108 177.584 0.145 0.000 1.190 190 A CA 1.991 54.142 52.037 0.191 0.000 0.617 190 A CB -1.371 17.793 19.000 0.273 0.000 0.827 190 A HN 0.408 nan 8.150 nan 0.000 0.443 191 G N -0.184 108.592 108.800 -0.039 0.000 2.514 191 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.217 191 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.217 191 G C 1.491 176.195 174.900 -0.327 0.000 1.198 191 G CA 1.324 46.135 45.100 -0.482 0.000 0.780 191 G HN 0.485 nan 8.290 nan 0.000 0.565 192 L N 0.922 122.045 121.223 -0.167 0.000 2.083 192 L HA 0.006 4.345 4.340 -0.001 0.000 0.209 192 L C 2.915 179.757 176.870 -0.046 0.000 1.083 192 L CA 2.449 57.234 54.840 -0.092 0.000 0.752 192 L CB -0.920 41.112 42.059 -0.044 0.000 0.899 192 L HN 0.208 nan 8.230 nan 0.000 0.433 193 T N -0.945 113.603 114.554 -0.011 0.000 2.746 193 T HA -0.209 4.141 4.350 -0.001 0.000 0.267 193 T C 1.644 176.353 174.700 0.014 0.000 1.039 193 T CA 1.707 63.817 62.100 0.018 0.000 1.142 193 T CB -0.500 68.403 68.868 0.059 0.000 0.866 193 T HN 0.372 nan 8.240 nan 0.000 0.444 194 F N 1.282 121.168 119.950 -0.107 0.000 2.171 194 F HA -0.029 4.497 4.527 -0.001 0.000 0.300 194 F C 1.904 177.638 175.800 -0.109 0.000 1.090 194 F CA 0.705 58.642 58.000 -0.106 0.000 1.293 194 F CB -0.253 38.567 39.000 -0.301 0.000 1.013 194 F HN 0.046 nan 8.300 nan 0.000 0.486 195 L N -0.376 120.836 121.223 -0.018 0.000 2.027 195 L HA -0.114 4.226 4.340 -0.001 0.000 0.206 195 L C 2.204 179.050 176.870 -0.039 0.000 1.074 195 L CA 1.546 56.380 54.840 -0.010 0.000 0.745 195 L CB -0.879 41.168 42.059 -0.021 0.000 0.898 195 L HN 0.003 nan 8.230 nan 0.000 0.433 196 V N 0.135 120.020 119.914 -0.047 0.000 2.332 196 V HA -0.315 3.804 4.120 -0.001 0.000 0.248 196 V C 2.277 178.327 176.094 -0.073 0.000 1.055 196 V CA 2.026 64.299 62.300 -0.045 0.000 1.038 196 V CB -0.911 30.893 31.823 -0.032 0.000 0.651 196 V HN 0.476 nan 8.190 nan 0.000 0.450 197 D N 0.011 120.342 120.400 -0.116 0.000 2.144 197 D HA -0.121 4.518 4.640 -0.001 0.000 0.199 197 D C 2.167 178.382 176.300 -0.142 0.000 0.984 197 D CA 1.096 55.009 54.000 -0.144 0.000 0.834 197 D CB -0.272 40.408 40.800 -0.201 0.000 0.955 197 D HN 0.346 nan 8.370 nan 0.000 0.465 198 L N 0.469 121.605 121.223 -0.145 0.000 2.042 198 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 198 L C 2.500 179.361 176.870 -0.015 0.000 1.076 198 L CA 0.898 55.740 54.840 0.005 0.000 0.749 198 L CB -0.313 41.803 42.059 0.096 0.000 0.893 198 L HN 0.051 nan 8.230 nan 0.000 0.432 199 I N -0.663 119.886 120.570 -0.035 0.000 2.315 199 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 199 I C 2.528 178.596 176.117 -0.081 0.000 1.117 199 I CA 1.175 62.447 61.300 -0.047 0.000 1.404 199 I CB -0.263 37.713 38.000 -0.039 0.000 1.071 199 I HN 0.199 nan 8.210 nan 0.000 0.419 200 K N 0.993 121.339 120.400 -0.089 0.000 2.057 200 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 200 K C 1.279 177.797 176.600 -0.137 0.000 1.049 200 K CA 1.503 57.734 56.287 -0.093 0.000 0.931 200 K CB -0.194 32.259 32.500 -0.079 0.000 0.714 200 K HN 0.424 nan 8.250 nan 0.000 0.440 201 N N 0.546 119.118 118.700 -0.213 0.000 2.370 201 N HA -0.001 4.738 4.740 -0.001 0.000 0.198 201 N C -0.567 174.638 175.510 -0.509 0.000 1.156 201 N CA -0.019 52.814 53.050 -0.362 0.000 0.839 201 N CB 0.450 38.674 38.487 -0.438 0.000 0.989 201 N HN 0.010 nan 8.380 nan 0.000 0.468 202 K N -0.571 119.655 120.400 -0.291 0.000 3.472 202 K HA -0.210 4.109 4.320 -0.001 0.000 0.315 202 K C -0.039 176.488 176.600 -0.122 0.000 1.320 202 K CA 0.797 56.975 56.287 -0.182 0.000 0.962 202 K CB -1.939 30.478 32.500 -0.139 0.000 1.251 202 K HN 0.525 nan 8.250 nan 0.000 0.443 203 H N -0.718 118.356 119.070 0.008 0.000 2.495 203 H HA 0.198 4.753 4.556 -0.001 0.000 0.287 203 H C 1.157 176.511 175.328 0.043 0.000 1.033 203 H CA 0.919 56.987 56.048 0.033 0.000 1.307 203 H CB 0.232 30.022 29.762 0.047 0.000 1.401 203 H HN 0.290 nan 8.280 nan 0.000 0.555 204 M N -0.194 119.472 119.600 0.110 0.000 2.575 204 M HA 0.223 4.702 4.480 -0.001 0.000 0.284 204 M C -0.588 175.710 176.300 -0.002 0.000 1.253 204 M CA -0.744 54.588 55.300 0.055 0.000 0.861 204 M CB 3.060 35.689 32.600 0.048 0.000 1.733 204 M HN -0.119 nan 8.290 nan 0.000 0.462 205 N N 0.390 119.075 118.700 -0.025 0.000 2.372 205 N HA 0.501 5.240 4.740 -0.001 0.000 0.291 205 N C 0.023 175.500 175.510 -0.056 0.000 1.024 205 N CA 0.021 53.050 53.050 -0.034 0.000 0.873 205 N CB 2.142 40.615 38.487 -0.024 0.000 1.206 205 N HN 0.819 nan 8.380 nan 0.000 0.486 206 A N 2.656 125.448 122.820 -0.047 0.000 2.121 206 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 206 A C 1.025 178.582 177.584 -0.045 0.000 1.154 206 A CA 1.091 53.098 52.037 -0.049 0.000 0.679 206 A CB -0.029 18.952 19.000 -0.032 0.000 0.795 206 A HN 0.733 nan 8.150 nan 0.000 0.458 207 D N -0.215 120.163 120.400 -0.037 0.000 2.348 207 D HA 0.009 4.648 4.640 -0.001 0.000 0.211 207 D C 0.126 176.404 176.300 -0.036 0.000 0.998 207 D CA 0.482 54.466 54.000 -0.028 0.000 0.873 207 D CB -0.309 40.481 40.800 -0.017 0.000 0.925 207 D HN 0.220 nan 8.370 nan 0.000 0.524 208 T N 2.880 117.398 114.554 -0.059 0.000 2.831 208 T HA 0.093 4.442 4.350 -0.001 0.000 0.291 208 T C 0.309 174.959 174.700 -0.083 0.000 0.981 208 T CA 0.040 62.097 62.100 -0.072 0.000 1.174 208 T CB 0.618 69.423 68.868 -0.104 0.000 0.929 208 T HN 0.223 nan 8.240 nan 0.000 0.532 209 D N 1.679 122.051 120.400 -0.046 0.000 2.627 209 D HA 0.154 4.793 4.640 -0.001 0.000 0.259 209 D C 1.065 177.354 176.300 -0.018 0.000 1.164 209 D CA -0.947 53.039 54.000 -0.024 0.000 1.087 209 D CB 0.034 40.848 40.800 0.023 0.000 1.217 209 D HN 0.332 nan 8.370 nan 0.000 0.630 210 Y N 0.308 120.546 120.300 -0.103 0.000 2.181 210 Y HA -0.159 4.390 4.550 -0.001 0.000 0.288 210 Y C 2.361 178.253 175.900 -0.013 0.000 1.146 210 Y CA 2.316 60.362 58.100 -0.090 0.000 1.164 210 Y CB -0.246 38.183 38.460 -0.052 0.000 0.982 210 Y HN 0.302 nan 8.280 nan 0.000 0.515 211 S N 0.411 116.234 115.700 0.205 0.000 2.348 211 S HA -0.173 4.296 4.470 -0.001 0.000 0.221 211 S C 1.901 176.528 174.600 0.046 0.000 1.033 211 S CA 1.442 59.725 58.200 0.139 0.000 1.010 211 S CB -0.440 62.831 63.200 0.120 0.000 0.891 211 S HN 0.360 nan 8.310 nan 0.000 0.442 212 I N 2.509 123.095 120.570 0.026 0.000 2.091 212 I HA -0.222 3.947 4.170 -0.001 0.000 0.239 212 I C 2.780 178.897 176.117 0.001 0.000 1.061 212 I CA 1.536 62.842 61.300 0.011 0.000 1.317 212 I CB -1.991 36.009 38.000 -0.001 0.000 1.031 212 I HN 0.250 nan 8.210 nan 0.000 0.401 213 A N 0.319 123.119 122.820 -0.034 0.000 1.865 213 A HA -0.272 4.048 4.320 -0.001 0.000 0.217 213 A C 2.410 179.983 177.584 -0.018 0.000 1.191 213 A CA 2.055 54.075 52.037 -0.027 0.000 0.623 213 A CB -0.898 18.057 19.000 -0.075 0.000 0.826 213 A HN 0.557 nan 8.150 nan 0.000 0.444 214 E N -0.252 119.879 120.200 -0.115 0.000 2.118 214 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 214 E C 2.074 178.702 176.600 0.046 0.000 0.992 214 E CA 1.068 57.424 56.400 -0.074 0.000 0.804 214 E CB -0.239 29.373 29.700 -0.146 0.000 0.741 214 E HN 0.548 nan 8.360 nan 0.000 0.458 215 A N 1.038 123.882 122.820 0.041 0.000 1.897 215 A HA 0.006 4.326 4.320 -0.001 0.000 0.215 215 A C 2.362 179.977 177.584 0.052 0.000 1.181 215 A CA 1.499 53.566 52.037 0.049 0.000 0.620 215 A CB -0.585 18.439 19.000 0.040 0.000 0.821 215 A HN 0.396 nan 8.150 nan 0.000 0.443 216 A N -1.351 121.504 122.820 0.059 0.000 1.930 216 A HA 0.010 4.329 4.320 -0.001 0.000 0.217 216 A C 2.037 179.659 177.584 0.063 0.000 1.175 216 A CA 1.492 53.561 52.037 0.053 0.000 0.627 216 A CB -0.628 18.408 19.000 0.060 0.000 0.815 216 A HN 0.612 nan 8.150 nan 0.000 0.443 217 F N 1.152 121.092 119.950 -0.016 0.000 2.098 217 F HA -0.104 4.423 4.527 0.000 0.000 0.294 217 F C 1.925 177.709 175.800 -0.027 0.000 1.107 217 F CA 1.933 59.923 58.000 -0.017 0.000 1.234 217 F CB -0.391 38.591 39.000 -0.029 0.000 1.002 217 F HN 0.279 nan 8.300 nan 0.000 0.472 218 N N -0.089 118.707 118.700 0.159 0.000 2.519 218 N HA -0.131 4.609 4.740 -0.001 0.000 0.186 218 N C 0.918 176.405 175.510 -0.039 0.000 1.062 218 N CA 0.529 53.615 53.050 0.060 0.000 0.910 218 N CB -0.088 38.453 38.487 0.091 0.000 0.958 218 N HN 0.347 nan 8.380 nan 0.000 0.445 219 K N -0.067 120.301 120.400 -0.054 0.000 2.372 219 K HA 0.119 4.438 4.320 -0.001 0.000 0.200 219 K C 0.737 177.277 176.600 -0.100 0.000 1.022 219 K CA 0.035 56.289 56.287 -0.056 0.000 1.125 219 K CB 0.962 33.448 32.500 -0.022 0.000 0.855 219 K HN 0.137 nan 8.250 nan 0.000 0.524 220 G N 2.326 111.010 108.800 -0.193 0.000 2.179 220 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.257 220 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.257 220 G C 0.497 175.313 174.900 -0.140 0.000 1.010 220 G CA 0.661 45.630 45.100 -0.219 0.000 0.736 220 G HN 0.478 nan 8.290 nan 0.000 0.513 221 E N -1.036 119.104 120.200 -0.099 0.000 2.170 221 E HA 0.103 4.453 4.350 -0.001 0.000 0.191 221 E C 1.233 177.820 176.600 -0.021 0.000 0.981 221 E CA 1.052 57.427 56.400 -0.042 0.000 0.830 221 E CB 0.328 30.021 29.700 -0.013 0.000 0.775 221 E HN 0.371 nan 8.360 nan 0.000 0.470 222 T N -1.409 113.132 114.554 -0.021 0.000 2.908 222 T HA 0.487 4.836 4.350 -0.001 0.000 0.290 222 T C 0.324 175.043 174.700 0.031 0.000 1.034 222 T CA -0.208 61.920 62.100 0.047 0.000 1.010 222 T CB 1.743 70.688 68.868 0.128 0.000 1.068 222 T HN -0.010 nan 8.240 nan 0.000 0.481 223 A N 3.851 126.722 122.820 0.086 0.000 2.067 223 A HA 0.425 4.745 4.320 -0.001 0.000 0.217 223 A C 0.772 178.550 177.584 0.323 0.000 1.156 223 A CA 0.726 52.832 52.037 0.116 0.000 0.683 223 A CB -0.249 18.806 19.000 0.092 0.000 0.808 223 A HN 0.752 nan 8.150 nan 0.000 0.455 224 M N -2.587 117.234 119.600 0.368 0.000 2.618 224 M HA 0.499 4.978 4.480 -0.001 0.000 0.281 224 M C -0.577 175.880 176.300 0.263 0.000 1.267 224 M CA -0.305 55.219 55.300 0.372 0.000 0.845 224 M CB 2.437 35.127 32.600 0.150 0.000 1.732 224 M HN 0.032 nan 8.290 nan 0.000 0.461 225 T N 0.512 115.053 114.554 -0.022 0.000 2.762 225 T HA 0.803 5.152 4.350 -0.001 0.000 0.301 225 T C -2.070 172.547 174.700 -0.137 0.000 1.299 225 T CA -0.531 61.520 62.100 -0.082 0.000 1.005 225 T CB 1.549 70.236 68.868 -0.302 0.000 1.377 225 T HN 0.591 nan 8.240 nan 0.000 0.504 226 I N 3.075 123.612 120.570 -0.055 0.000 2.478 226 I HA 0.556 4.726 4.170 -0.001 0.000 0.287 226 I C -0.470 175.734 176.117 0.145 0.000 1.042 226 I CA -0.707 60.559 61.300 -0.055 0.000 1.067 226 I CB 1.870 39.725 38.000 -0.242 0.000 1.233 226 I HN 0.503 nan 8.210 nan 0.000 0.431 227 N N 2.729 121.453 118.700 0.039 0.000 3.116 227 N HA 0.476 5.215 4.740 -0.001 0.000 0.244 227 N C -0.932 174.391 175.510 -0.312 0.000 1.485 227 N CA -0.355 52.729 53.050 0.056 0.000 0.884 227 N CB 2.407 40.871 38.487 -0.039 0.000 1.415 227 N HN 0.654 nan 8.380 nan 0.000 0.524 228 G N 0.234 108.483 108.800 -0.920 0.000 2.531 228 G HA2 0.440 4.399 3.960 -0.001 0.000 0.313 228 G HA3 0.440 4.399 3.960 -0.001 0.000 0.313 228 G C -1.819 172.017 174.900 -1.774 0.000 1.238 228 G CA -1.044 43.116 45.100 -1.566 0.000 0.994 228 G HN 0.329 nan 8.290 nan 0.000 0.493 229 P HA -0.166 nan 4.420 nan 0.000 0.217 229 P C 1.465 177.914 177.300 -1.418 0.000 1.151 229 P CA 2.029 63.857 63.100 -2.121 0.000 0.849 229 P CB -0.048 30.902 31.700 -1.251 0.000 0.787 230 W N -0.081 120.902 121.300 -0.528 0.000 2.341 230 W HA -0.064 4.595 4.660 -0.001 0.000 0.283 230 W C 1.956 178.370 176.519 -0.174 0.000 1.215 230 W CA 1.064 58.245 57.345 -0.273 0.000 1.211 230 W CB -1.928 27.434 29.460 -0.162 0.000 1.131 230 W HN -0.128 nan 8.180 nan 0.000 0.552 231 A N 0.249 122.751 122.820 -0.529 0.000 2.016 231 A HA -0.022 4.298 4.320 -0.001 0.000 0.217 231 A C 1.649 179.209 177.584 -0.039 0.000 1.162 231 A CA 1.080 53.025 52.037 -0.153 0.000 0.662 231 A CB -1.257 17.614 19.000 -0.214 0.000 0.812 231 A HN 0.410 nan 8.150 nan 0.000 0.450 232 W N 0.405 121.598 121.300 -0.178 0.000 2.321 232 W HA -0.191 4.468 4.660 -0.001 0.000 0.306 232 W C 2.817 179.284 176.519 -0.087 0.000 1.217 232 W CA 0.857 58.108 57.345 -0.156 0.000 1.257 232 W CB -1.604 27.847 29.460 -0.014 0.000 1.145 232 W HN 0.427 nan 8.180 nan 0.000 0.509 233 S N 0.688 116.506 115.700 0.197 0.000 2.365 233 S HA -0.222 4.248 4.470 -0.001 0.000 0.225 233 S C 1.748 176.397 174.600 0.081 0.000 1.039 233 S CA 1.950 60.229 58.200 0.131 0.000 1.033 233 S CB -0.394 62.860 63.200 0.090 0.000 0.887 233 S HN 0.185 nan 8.310 nan 0.000 0.447 234 N N 1.208 119.945 118.700 0.062 0.000 2.331 234 N HA 0.082 4.821 4.740 -0.001 0.000 0.180 234 N C 1.713 177.236 175.510 0.022 0.000 1.019 234 N CA 1.137 54.216 53.050 0.048 0.000 0.881 234 N CB -0.447 38.080 38.487 0.066 0.000 0.972 234 N HN 0.534 nan 8.380 nan 0.000 0.435 235 I N 0.871 121.417 120.570 -0.040 0.000 2.252 235 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 235 I C 1.426 177.526 176.117 -0.027 0.000 1.102 235 I CA 0.958 62.183 61.300 -0.125 0.000 1.385 235 I CB -0.267 37.399 38.000 -0.557 0.000 1.064 235 I HN -0.064 nan 8.210 nan 0.000 0.414 236 D N 1.039 121.467 120.400 0.047 0.000 2.116 236 D HA -0.193 4.446 4.640 -0.001 0.000 0.193 236 D C 2.345 178.698 176.300 0.088 0.000 0.998 236 D CA 2.341 56.426 54.000 0.142 0.000 0.836 236 D CB -0.566 40.325 40.800 0.152 0.000 0.951 236 D HN 0.409 nan 8.370 nan 0.000 0.449 237 T N -1.038 113.554 114.554 0.063 0.000 2.788 237 T HA -0.148 4.201 4.350 -0.001 0.000 0.268 237 T C 1.967 176.691 174.700 0.040 0.000 1.044 237 T CA 1.764 63.893 62.100 0.048 0.000 1.139 237 T CB -0.526 68.367 68.868 0.041 0.000 0.867 237 T HN 0.135 nan 8.240 nan 0.000 0.454 238 S N 0.922 116.644 115.700 0.038 0.000 2.547 238 S HA 0.033 4.503 4.470 -0.001 0.000 0.235 238 S C 0.672 175.287 174.600 0.024 0.000 0.980 238 S CA 0.101 58.316 58.200 0.026 0.000 0.941 238 S CB -0.686 62.527 63.200 0.022 0.000 0.763 238 S HN 0.396 nan 8.310 nan 0.000 0.532 239 K N 0.563 120.989 120.400 0.043 0.000 3.451 239 K HA -0.100 4.220 4.320 -0.001 0.000 0.273 239 K C -0.875 175.741 176.600 0.027 0.000 0.944 239 K CA 0.333 56.645 56.287 0.041 0.000 0.734 239 K CB -2.471 30.042 32.500 0.022 0.000 1.437 239 K HN 0.426 nan 8.250 nan 0.000 0.454 240 V N 1.233 121.178 119.914 0.052 0.000 2.513 240 V HA 0.214 4.334 4.120 -0.001 0.000 0.299 240 V C 0.423 176.578 176.094 0.101 0.000 1.035 240 V CA -0.950 61.357 62.300 0.011 0.000 0.889 240 V CB 1.964 33.749 31.823 -0.064 0.000 0.988 240 V HN 0.364 nan 8.190 nan 0.000 0.440 241 N N 4.130 122.847 118.700 0.028 0.000 2.448 241 N HA 0.266 5.005 4.740 -0.001 0.000 0.250 241 N C -0.855 174.659 175.510 0.007 0.000 1.136 241 N CA -0.188 52.864 53.050 0.004 0.000 0.953 241 N CB -0.020 38.440 38.487 -0.045 0.000 1.251 241 N HN 0.605 nan 8.380 nan 0.000 0.502 242 Y N 0.538 120.761 120.300 -0.129 0.000 2.602 242 Y HA 0.911 5.460 4.550 -0.002 0.000 0.330 242 Y C 0.334 175.997 175.900 -0.395 0.000 1.114 242 Y CA -1.558 56.427 58.100 -0.192 0.000 1.182 242 Y CB 0.795 39.271 38.460 0.027 0.000 1.305 242 Y HN 0.220 nan 8.280 nan 0.000 0.502 243 G N 0.219 108.621 108.800 -0.665 0.000 2.563 243 G HA2 0.585 4.544 3.960 -0.001 0.000 0.302 243 G HA3 0.585 4.544 3.960 -0.001 0.000 0.302 243 G C -2.223 172.470 174.900 -0.345 0.000 1.301 243 G CA -1.095 43.538 45.100 -0.778 0.000 0.965 243 G HN 0.680 nan 8.290 nan 0.000 0.480 244 V N 0.615 120.424 119.914 -0.174 0.000 2.444 244 V HA 0.795 4.914 4.120 -0.001 0.000 0.294 244 V C 0.226 176.348 176.094 0.047 0.000 1.022 244 V CA -0.384 61.895 62.300 -0.035 0.000 0.850 244 V CB 1.216 32.913 31.823 -0.210 0.000 0.992 244 V HN 1.002 nan 8.190 nan 0.000 0.426 245 T N 2.817 117.439 114.554 0.113 0.000 2.681 245 T HA 0.569 4.918 4.350 -0.001 0.000 0.296 245 T C -0.684 174.019 174.700 0.004 0.000 1.157 245 T CA -0.355 61.779 62.100 0.058 0.000 1.025 245 T CB 1.819 70.732 68.868 0.075 0.000 1.441 245 T HN 0.342 nan 8.240 nan 0.000 0.504 246 V N 2.807 122.703 119.914 -0.029 0.000 2.788 246 V HA 0.203 4.322 4.120 -0.001 0.000 0.307 246 V C 0.851 176.900 176.094 -0.075 0.000 1.069 246 V CA -0.072 62.202 62.300 -0.043 0.000 1.173 246 V CB -0.232 31.562 31.823 -0.049 0.000 0.925 246 V HN 0.656 nan 8.190 nan 0.000 0.492 247 L N 6.620 127.805 121.223 -0.065 0.000 2.467 247 L HA 0.263 4.602 4.340 -0.001 0.000 0.270 247 L C -1.726 175.069 176.870 -0.126 0.000 1.205 247 L CA -1.305 53.472 54.840 -0.104 0.000 0.828 247 L CB 0.543 42.585 42.059 -0.028 0.000 1.101 247 L HN 0.514 nan 8.230 nan 0.000 0.479 248 P HA 0.081 nan 4.420 nan 0.000 0.275 248 P C -0.525 176.787 177.300 0.019 0.000 1.228 248 P CA -0.441 62.502 63.100 -0.263 0.000 0.786 248 P CB 0.692 32.036 31.700 -0.594 0.000 0.927 249 T N -0.498 114.102 114.554 0.076 0.000 2.754 249 T HA 0.465 4.814 4.350 -0.001 0.000 0.286 249 T C -0.603 174.313 174.700 0.361 0.000 0.997 249 T CA -0.231 61.972 62.100 0.172 0.000 0.982 249 T CB 0.275 69.177 68.868 0.056 0.000 1.027 249 T HN 0.341 nan 8.240 nan 0.000 0.529 250 F N 0.716 120.688 119.950 0.037 0.000 2.607 250 F HA 0.452 4.978 4.527 -0.001 0.000 0.322 250 F C 0.019 175.751 175.800 -0.114 0.000 1.176 250 F CA -1.221 56.714 58.000 -0.109 0.000 0.977 250 F CB 1.225 40.040 39.000 -0.309 0.000 1.242 250 F HN 0.890 nan 8.300 nan 0.000 0.465 251 K N 4.481 124.460 120.400 -0.702 0.000 3.096 251 K HA -0.176 4.144 4.320 -0.001 0.000 0.266 251 K C 0.863 177.306 176.600 -0.261 0.000 1.043 251 K CA 0.829 56.773 56.287 -0.572 0.000 0.758 251 K CB -1.719 30.328 32.500 -0.755 0.000 1.260 251 K HN 1.571 nan 8.250 nan 0.000 0.481 252 G N 0.082 108.786 108.800 -0.159 0.000 2.187 252 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.261 252 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.261 252 G C -0.122 174.744 174.900 -0.058 0.000 1.000 252 G CA 1.195 46.244 45.100 -0.086 0.000 0.718 252 G HN 0.514 nan 8.290 nan 0.000 0.519 253 Q N -0.425 119.346 119.800 -0.048 0.000 2.377 253 Q HA 0.525 4.864 4.340 -0.001 0.000 0.271 253 Q C -2.766 173.251 176.000 0.028 0.000 1.077 253 Q CA -2.344 53.449 55.803 -0.016 0.000 0.820 253 Q CB 2.404 31.126 28.738 -0.027 0.000 1.347 253 Q HN 0.099 nan 8.270 nan 0.000 0.444 254 P HA 0.006 nan 4.420 nan 0.000 0.268 254 P C -0.852 176.475 177.300 0.046 0.000 1.205 254 P CA 0.142 63.262 63.100 0.033 0.000 0.771 254 P CB 0.703 32.410 31.700 0.011 0.000 0.858 255 S N 2.921 118.669 115.700 0.080 0.000 2.564 255 S HA 0.133 4.602 4.470 -0.001 0.000 0.278 255 S C 0.293 174.897 174.600 0.006 0.000 1.333 255 S CA -0.245 57.997 58.200 0.069 0.000 1.048 255 S CB 0.020 63.326 63.200 0.176 0.000 0.900 255 S HN 0.248 nan 8.310 nan 0.000 0.505 256 K N 4.144 124.511 120.400 -0.056 0.000 2.423 256 K HA 0.291 4.610 4.320 -0.001 0.000 0.234 256 K C -2.672 173.911 176.600 -0.028 0.000 1.051 256 K CA -1.929 54.328 56.287 -0.050 0.000 1.021 256 K CB 0.902 33.349 32.500 -0.089 0.000 1.474 256 K HN 0.411 nan 8.250 nan 0.000 0.474 257 P HA 0.142 nan 4.420 nan 0.000 0.274 257 P C -0.495 176.922 177.300 0.195 0.000 1.231 257 P CA -0.473 62.676 63.100 0.082 0.000 0.790 257 P CB 0.555 32.265 31.700 0.017 0.000 0.951 258 F N 1.095 121.224 119.950 0.298 0.000 2.445 258 F HA 0.101 4.627 4.527 -0.001 0.000 0.359 258 F C 0.536 176.533 175.800 0.328 0.000 1.101 258 F CA -0.315 57.892 58.000 0.344 0.000 1.177 258 F CB 0.464 39.720 39.000 0.427 0.000 1.110 258 F HN -0.023 nan 8.300 nan 0.000 0.522 259 V N 4.441 124.698 119.914 0.572 0.000 2.488 259 V HA 0.524 4.643 4.120 -0.001 0.000 0.277 259 V C 0.603 176.992 176.094 0.493 0.000 1.046 259 V CA -0.450 62.122 62.300 0.454 0.000 0.986 259 V CB 0.700 32.764 31.823 0.402 0.000 0.989 259 V HN 0.860 nan 8.190 nan 0.000 0.475 260 G N 3.262 112.311 108.800 0.414 0.000 2.448 260 G HA2 0.614 4.573 3.960 -0.001 0.000 0.324 260 G HA3 0.614 4.573 3.960 -0.001 0.000 0.324 260 G C -1.247 173.856 174.900 0.338 0.000 1.203 260 G CA -0.515 44.803 45.100 0.364 0.000 0.954 260 G HN 0.535 nan 8.290 nan 0.000 0.480 261 V N 2.937 123.138 119.914 0.477 0.000 2.350 261 V HA 0.232 4.351 4.120 -0.001 0.000 0.285 261 V C 0.017 176.186 176.094 0.125 0.000 1.014 261 V CA -0.773 61.644 62.300 0.194 0.000 0.831 261 V CB 1.164 32.967 31.823 -0.034 0.000 1.000 261 V HN 0.736 nan 8.190 nan 0.000 0.433 262 L N 6.092 127.355 121.223 0.068 0.000 2.534 262 L HA 0.331 4.671 4.340 -0.001 0.000 0.271 262 L C 0.351 177.237 176.870 0.027 0.000 1.178 262 L CA 1.297 56.166 54.840 0.048 0.000 0.907 262 L CB 0.354 42.461 42.059 0.080 0.000 1.164 262 L HN 0.737 nan 8.230 nan 0.000 0.482 263 S N 3.477 119.158 115.700 -0.031 0.000 2.634 263 S HA 0.922 5.391 4.470 -0.001 0.000 0.296 263 S C -0.746 173.660 174.600 -0.323 0.000 1.104 263 S CA -0.380 57.672 58.200 -0.245 0.000 0.920 263 S CB 1.837 64.682 63.200 -0.591 0.000 1.111 263 S HN 0.922 nan 8.310 nan 0.000 0.493 264 A N 0.971 123.529 122.820 -0.436 0.000 2.332 264 A HA 0.775 5.094 4.320 -0.001 0.000 0.300 264 A C 0.090 177.582 177.584 -0.154 0.000 1.153 264 A CA -0.599 51.071 52.037 -0.610 0.000 0.764 264 A CB 0.541 18.967 19.000 -0.956 0.000 1.174 264 A HN 0.939 nan 8.150 nan 0.000 0.467 265 G N 1.185 110.031 108.800 0.076 0.000 2.410 265 G HA2 0.589 4.548 3.960 -0.001 0.000 0.330 265 G HA3 0.589 4.548 3.960 -0.001 0.000 0.330 265 G C -0.554 174.391 174.900 0.074 0.000 1.142 265 G CA -0.615 44.617 45.100 0.219 0.000 0.902 265 G HN 0.678 nan 8.290 nan 0.000 0.491 266 I N 1.722 122.356 120.570 0.106 0.000 2.336 266 I HA 0.117 4.286 4.170 -0.001 0.000 0.292 266 I C -0.008 176.159 176.117 0.083 0.000 0.991 266 I CA -0.968 60.378 61.300 0.077 0.000 1.227 266 I CB 1.561 39.625 38.000 0.107 0.000 1.366 266 I HN 0.336 nan 8.210 nan 0.000 0.466 267 N N 4.789 123.530 118.700 0.069 0.000 2.411 267 N HA 0.011 4.750 4.740 -0.001 0.000 0.265 267 N C 0.910 176.453 175.510 0.055 0.000 1.266 267 N CA 0.339 53.456 53.050 0.113 0.000 0.889 267 N CB 1.416 39.938 38.487 0.058 0.000 1.069 267 N HN 0.785 nan 8.380 nan 0.000 0.476 268 A N 4.132 126.987 122.820 0.058 0.000 1.978 268 A HA -0.120 4.199 4.320 -0.001 0.000 0.220 268 A C 1.805 179.386 177.584 -0.005 0.000 1.170 268 A CA 1.922 53.975 52.037 0.027 0.000 0.636 268 A CB -0.527 18.487 19.000 0.023 0.000 0.810 268 A HN 0.754 nan 8.150 nan 0.000 0.448 269 A N -0.753 122.047 122.820 -0.034 0.000 2.251 269 A HA 0.368 4.687 4.320 -0.001 0.000 0.209 269 A C 1.299 178.856 177.584 -0.045 0.000 1.187 269 A CA 0.680 52.687 52.037 -0.050 0.000 0.823 269 A CB -0.499 18.450 19.000 -0.086 0.000 0.846 269 A HN 0.469 nan 8.150 nan 0.000 0.486 270 S N 1.230 116.911 115.700 -0.032 0.000 2.533 270 S HA 0.253 4.722 4.470 -0.001 0.000 0.282 270 S C -1.228 173.360 174.600 -0.020 0.000 1.304 270 S CA -0.811 57.369 58.200 -0.033 0.000 1.063 270 S CB 0.759 63.944 63.200 -0.025 0.000 0.881 270 S HN 0.327 nan 8.310 nan 0.000 0.493 271 P HA 0.167 nan 4.420 nan 0.000 0.255 271 P C -0.347 176.951 177.300 -0.003 0.000 1.248 271 P CA 0.146 63.238 63.100 -0.012 0.000 0.807 271 P CB 0.062 31.752 31.700 -0.017 0.000 1.150 272 N N 0.281 118.979 118.700 -0.003 0.000 2.416 272 N HA 0.121 4.860 4.740 -0.001 0.000 0.267 272 N C 0.995 176.516 175.510 0.019 0.000 1.294 272 N CA -0.238 52.817 53.050 0.009 0.000 0.891 272 N CB 0.538 39.025 38.487 -0.001 0.000 1.238 272 N HN 0.138 nan 8.380 nan 0.000 0.508 273 K N 0.719 121.133 120.400 0.023 0.000 2.113 273 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 273 K C 1.295 177.928 176.600 0.055 0.000 1.047 273 K CA 1.126 57.437 56.287 0.039 0.000 0.928 273 K CB 0.281 32.805 32.500 0.040 0.000 0.716 273 K HN 0.093 nan 8.250 nan 0.000 0.446 274 E N 0.880 121.112 120.200 0.053 0.000 2.072 274 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 274 E C 2.087 178.739 176.600 0.088 0.000 0.985 274 E CA 0.906 57.345 56.400 0.065 0.000 0.801 274 E CB -0.141 29.593 29.700 0.057 0.000 0.750 274 E HN 0.310 nan 8.360 nan 0.000 0.452 275 L N 0.258 121.537 121.223 0.094 0.000 2.141 275 L HA -0.117 4.222 4.340 -0.001 0.000 0.209 275 L C 2.454 179.373 176.870 0.081 0.000 1.094 275 L CA 0.991 55.922 54.840 0.153 0.000 0.763 275 L CB -0.475 41.677 42.059 0.155 0.000 0.908 275 L HN 0.050 nan 8.230 nan 0.000 0.437 276 A N 0.365 123.201 122.820 0.027 0.000 1.898 276 A HA -0.206 4.113 4.320 -0.001 0.000 0.216 276 A C 2.316 179.920 177.584 0.034 0.000 1.181 276 A CA 1.599 53.635 52.037 -0.003 0.000 0.620 276 A CB -0.279 18.727 19.000 0.010 0.000 0.819 276 A HN 0.292 nan 8.150 nan 0.000 0.442 277 K N -0.642 119.790 120.400 0.053 0.000 2.097 277 K HA -0.147 4.172 4.320 -0.001 0.000 0.205 277 K C 2.091 178.664 176.600 -0.043 0.000 1.050 277 K CA 1.413 57.709 56.287 0.016 0.000 0.938 277 K CB -0.070 32.490 32.500 0.101 0.000 0.718 277 K HN 0.463 nan 8.250 nan 0.000 0.442 278 E N 0.754 120.994 120.200 0.068 0.000 2.077 278 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 278 E C 1.614 178.337 176.600 0.206 0.000 0.989 278 E CA 1.225 57.724 56.400 0.165 0.000 0.800 278 E CB -0.240 29.630 29.700 0.284 0.000 0.746 278 E HN 0.289 nan 8.360 nan 0.000 0.452 279 F N 0.321 120.188 119.950 -0.140 0.000 2.113 279 F HA -0.085 4.441 4.527 -0.001 0.000 0.297 279 F C 1.812 177.530 175.800 -0.137 0.000 1.103 279 F CA 1.434 59.200 58.000 -0.391 0.000 1.248 279 F CB -0.141 38.331 39.000 -0.881 0.000 0.999 279 F HN 0.030 nan 8.300 nan 0.000 0.475 280 L N -0.026 121.077 121.223 -0.198 0.000 2.056 280 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 280 L C 2.396 179.032 176.870 -0.390 0.000 1.078 280 L CA 1.557 56.169 54.840 -0.381 0.000 0.749 280 L CB -0.748 40.959 42.059 -0.586 0.000 0.901 280 L HN 0.176 nan 8.230 nan 0.000 0.433 281 E N 0.027 119.974 120.200 -0.422 0.000 2.076 281 E HA -0.097 4.252 4.350 -0.001 0.000 0.190 281 E C 1.204 177.816 176.600 0.019 0.000 0.979 281 E CA 0.838 57.026 56.400 -0.354 0.000 0.807 281 E CB 0.091 29.354 29.700 -0.728 0.000 0.761 281 E HN 0.473 nan 8.360 nan 0.000 0.454 282 N N -0.993 117.720 118.700 0.021 0.000 2.205 282 N HA 0.052 4.791 4.740 -0.001 0.000 0.201 282 N C 0.331 175.741 175.510 -0.167 0.000 1.128 282 N CA 0.366 53.423 53.050 0.013 0.000 0.867 282 N CB 0.590 39.106 38.487 0.047 0.000 0.996 282 N HN 0.186 nan 8.380 nan 0.000 0.503 283 Y N -0.452 119.746 120.300 -0.170 0.000 2.736 283 Y HA 0.210 4.759 4.550 -0.001 0.000 0.272 283 Y C 1.739 177.433 175.900 -0.343 0.000 1.118 283 Y CA -0.222 57.736 58.100 -0.236 0.000 1.248 283 Y CB -0.056 38.235 38.460 -0.283 0.000 1.437 283 Y HN -0.117 nan 8.280 nan 0.000 0.481 284 L N 0.151 121.152 121.223 -0.370 0.000 2.049 284 L HA 0.125 4.465 4.340 -0.001 0.000 0.203 284 L C 0.805 177.609 176.870 -0.110 0.000 1.074 284 L CA 1.780 56.454 54.840 -0.277 0.000 0.749 284 L CB -0.530 41.344 42.059 -0.307 0.000 0.907 284 L HN 0.104 nan 8.230 nan 0.000 0.439 285 L N 1.475 122.665 121.223 -0.055 0.000 2.821 285 L HA 0.182 4.521 4.340 -0.001 0.000 0.239 285 L C -0.046 176.824 176.870 0.001 0.000 1.391 285 L CA -0.106 54.748 54.840 0.024 0.000 1.231 285 L CB -1.334 40.824 42.059 0.165 0.000 1.598 285 L HN 0.409 nan 8.230 nan 0.000 0.428 286 T N -6.558 107.952 114.554 -0.072 0.000 2.907 286 T HA 0.297 4.646 4.350 -0.001 0.000 0.290 286 T C 0.599 175.186 174.700 -0.189 0.000 1.066 286 T CA -0.854 61.184 62.100 -0.103 0.000 1.012 286 T CB 2.051 70.844 68.868 -0.124 0.000 1.184 286 T HN -0.055 nan 8.240 nan 0.000 0.522 287 D N 0.506 120.783 120.400 -0.205 0.000 2.144 287 D HA -0.050 4.589 4.640 -0.001 0.000 0.199 287 D C 1.728 177.736 176.300 -0.486 0.000 0.984 287 D CA 1.338 55.103 54.000 -0.392 0.000 0.834 287 D CB -0.035 40.655 40.800 -0.183 0.000 0.955 287 D HN 0.698 nan 8.370 nan 0.000 0.465 288 E N 0.116 120.158 120.200 -0.262 0.000 2.152 288 E HA 0.015 4.364 4.350 -0.001 0.000 0.192 288 E C 2.144 178.642 176.600 -0.171 0.000 0.983 288 E CA 1.001 57.286 56.400 -0.191 0.000 0.818 288 E CB -0.598 29.033 29.700 -0.115 0.000 0.758 288 E HN 0.291 nan 8.360 nan 0.000 0.467 289 G N 0.877 109.576 108.800 -0.168 0.000 2.434 289 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.214 289 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.214 289 G C 1.530 176.361 174.900 -0.114 0.000 1.202 289 G CA 0.519 45.551 45.100 -0.113 0.000 0.788 289 G HN 0.152 nan 8.290 nan 0.000 0.539 290 L N 0.411 121.526 121.223 -0.179 0.000 2.079 290 L HA -0.100 4.239 4.340 -0.001 0.000 0.210 290 L C 2.763 179.581 176.870 -0.088 0.000 1.081 290 L CA 1.644 56.416 54.840 -0.113 0.000 0.752 290 L CB -0.391 41.606 42.059 -0.102 0.000 0.896 290 L HN 0.407 nan 8.230 nan 0.000 0.433 291 E N 0.464 120.483 120.200 -0.301 0.000 2.077 291 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 291 E C 2.239 178.853 176.600 0.023 0.000 0.989 291 E CA 1.168 57.528 56.400 -0.066 0.000 0.800 291 E CB 0.010 29.633 29.700 -0.127 0.000 0.746 291 E HN 0.441 nan 8.360 nan 0.000 0.452 292 A N 0.518 123.328 122.820 -0.016 0.000 1.883 292 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 292 A C 2.413 180.015 177.584 0.029 0.000 1.186 292 A CA 1.780 53.826 52.037 0.016 0.000 0.624 292 A CB -0.790 18.221 19.000 0.018 0.000 0.822 292 A HN 0.236 nan 8.150 nan 0.000 0.444 293 V N 0.394 120.325 119.914 0.029 0.000 2.307 293 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 293 V C 2.378 178.502 176.094 0.050 0.000 1.045 293 V CA 2.270 64.587 62.300 0.028 0.000 1.024 293 V CB -1.173 30.668 31.823 0.030 0.000 0.651 293 V HN 0.719 nan 8.190 nan 0.000 0.449 294 N N 0.211 118.970 118.700 0.098 0.000 2.149 294 N HA -0.211 4.528 4.740 -0.001 0.000 0.188 294 N C 1.684 177.264 175.510 0.117 0.000 1.019 294 N CA 1.259 54.391 53.050 0.136 0.000 0.857 294 N CB -0.137 38.496 38.487 0.244 0.000 0.997 294 N HN 0.235 nan 8.380 nan 0.000 0.426 295 K N 0.240 120.702 120.400 0.103 0.000 2.209 295 K HA -0.073 4.247 4.320 -0.001 0.000 0.204 295 K C 1.293 177.927 176.600 0.057 0.000 1.048 295 K CA 0.876 57.215 56.287 0.085 0.000 0.940 295 K CB -0.271 32.272 32.500 0.072 0.000 0.729 295 K HN 0.304 nan 8.250 nan 0.000 0.451 296 D N -0.246 120.172 120.400 0.031 0.000 2.154 296 D HA -0.022 4.618 4.640 -0.001 0.000 0.211 296 D C -0.362 175.935 176.300 -0.005 0.000 0.977 296 D CA 1.143 55.136 54.000 -0.011 0.000 0.869 296 D CB 0.441 41.204 40.800 -0.061 0.000 1.022 296 D HN -0.200 nan 8.370 nan 0.000 0.461 297 K N 0.420 120.823 120.400 0.005 0.000 2.541 297 K HA 0.411 4.730 4.320 -0.001 0.000 0.250 297 K C -2.675 173.950 176.600 0.042 0.000 0.950 297 K CA -2.309 53.995 56.287 0.028 0.000 0.805 297 K CB 1.789 34.300 32.500 0.017 0.000 1.166 297 K HN -0.039 nan 8.250 nan 0.000 0.430 298 P HA 0.080 nan 4.420 nan 0.000 0.264 298 P C 0.614 177.888 177.300 -0.044 0.000 1.183 298 P CA 0.103 63.207 63.100 0.007 0.000 0.763 298 P CB 0.585 32.280 31.700 -0.009 0.000 0.807 299 L N 1.985 123.224 121.223 0.028 0.000 2.375 299 L HA 0.156 4.495 4.340 -0.001 0.000 0.215 299 L C 1.616 178.496 176.870 0.016 0.000 1.108 299 L CA 1.134 56.005 54.840 0.052 0.000 0.830 299 L CB -0.706 41.413 42.059 0.101 0.000 0.959 299 L HN 0.755 nan 8.230 nan 0.000 0.457 300 G N 0.034 108.817 108.800 -0.029 0.000 2.826 300 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.233 300 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.233 300 G C -0.193 174.742 174.900 0.059 0.000 1.296 300 G CA -0.229 44.858 45.100 -0.021 0.000 1.001 300 G HN 0.367 nan 8.290 nan 0.000 0.576 301 A N 0.940 123.793 122.820 0.055 0.000 2.582 301 A HA 0.757 5.076 4.320 -0.001 0.000 0.336 301 A C 0.806 178.434 177.584 0.073 0.000 1.445 301 A CA 0.571 52.634 52.037 0.044 0.000 0.997 301 A CB -0.119 18.883 19.000 0.002 0.000 1.148 301 A HN 2.278 nan 8.150 nan 0.000 0.514 302 V N 0.401 120.375 119.914 0.101 0.000 3.032 302 V HA 0.360 4.479 4.120 -0.001 0.000 0.307 302 V C 1.265 177.457 176.094 0.164 0.000 1.097 302 V CA 0.568 62.952 62.300 0.140 0.000 1.191 302 V CB 0.372 32.319 31.823 0.206 0.000 0.964 302 V HN 1.053 nan 8.190 nan 0.000 0.494 303 A N 3.429 126.322 122.820 0.122 0.000 2.067 303 A HA 0.185 4.505 4.320 -0.001 0.000 0.217 303 A C 1.199 178.818 177.584 0.057 0.000 1.156 303 A CA 0.577 52.679 52.037 0.110 0.000 0.683 303 A CB -0.449 18.515 19.000 -0.059 0.000 0.808 303 A HN 1.040 nan 8.150 nan 0.000 0.455 304 L N 1.141 122.384 121.223 0.033 0.000 2.407 304 L HA 0.158 4.497 4.340 -0.001 0.000 0.282 304 L C 1.096 177.953 176.870 -0.021 0.000 1.110 304 L CA 0.178 54.993 54.840 -0.041 0.000 0.863 304 L CB 0.085 42.147 42.059 0.006 0.000 1.207 304 L HN 0.282 nan 8.230 nan 0.000 0.454 305 K N 1.653 121.909 120.400 -0.239 0.000 2.052 305 K HA -0.260 4.059 4.320 -0.001 0.000 0.215 305 K C 2.030 178.612 176.600 -0.030 0.000 1.053 305 K CA 2.057 58.172 56.287 -0.287 0.000 0.934 305 K CB -0.318 31.889 32.500 -0.488 0.000 0.717 305 K HN 0.904 nan 8.250 nan 0.000 0.450 306 S N 0.586 116.273 115.700 -0.022 0.000 2.359 306 S HA -0.252 4.217 4.470 -0.001 0.000 0.223 306 S C 2.108 176.789 174.600 0.134 0.000 1.039 306 S CA 1.365 59.591 58.200 0.043 0.000 1.042 306 S CB -0.787 62.431 63.200 0.029 0.000 0.915 306 S HN 0.361 nan 8.310 nan 0.000 0.439 307 Y N 3.469 123.770 120.300 0.001 0.000 2.314 307 Y HA 0.035 4.584 4.550 -0.001 0.000 0.293 307 Y C 2.376 178.307 175.900 0.051 0.000 1.129 307 Y CA 1.244 59.358 58.100 0.023 0.000 1.201 307 Y CB -0.571 37.900 38.460 0.019 0.000 0.999 307 Y HN 0.574 nan 8.280 nan 0.000 0.541 308 E N 0.153 120.409 120.200 0.093 0.000 2.150 308 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 308 E C 1.931 178.530 176.600 -0.002 0.000 0.985 308 E CA 1.822 58.245 56.400 0.037 0.000 0.814 308 E CB -0.680 29.136 29.700 0.195 0.000 0.752 308 E HN 0.595 nan 8.360 nan 0.000 0.466 309 E N 0.612 120.839 120.200 0.044 0.000 2.106 309 E HA -0.241 4.108 4.350 -0.001 0.000 0.192 309 E C 2.056 178.641 176.600 -0.024 0.000 0.984 309 E CA 1.132 57.548 56.400 0.027 0.000 0.806 309 E CB -0.112 29.618 29.700 0.050 0.000 0.750 309 E HN 0.506 nan 8.360 nan 0.000 0.458 310 E N -0.357 119.814 120.200 -0.048 0.000 2.268 310 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 310 E C 1.286 177.796 176.600 -0.151 0.000 0.995 310 E CA 0.576 56.932 56.400 -0.072 0.000 0.836 310 E CB 0.249 29.937 29.700 -0.020 0.000 0.763 310 E HN 0.212 nan 8.360 nan 0.000 0.491 311 L N -0.544 120.542 121.223 -0.229 0.000 2.664 311 L HA 0.260 4.600 4.340 -0.001 0.000 0.233 311 L C 1.907 178.715 176.870 -0.104 0.000 1.113 311 L CA 0.621 55.338 54.840 -0.204 0.000 0.896 311 L CB -0.007 41.860 42.059 -0.320 0.000 1.163 311 L HN 0.042 nan 8.230 nan 0.000 0.497 312 A N -0.281 122.493 122.820 -0.077 0.000 2.042 312 A HA -0.211 4.108 4.320 -0.001 0.000 0.222 312 A C 2.105 179.660 177.584 -0.048 0.000 1.167 312 A CA 1.504 53.511 52.037 -0.049 0.000 0.649 312 A CB -0.311 18.669 19.000 -0.033 0.000 0.809 312 A HN 0.218 nan 8.150 nan 0.000 0.457 313 K N 0.567 120.936 120.400 -0.052 0.000 2.432 313 K HA -0.036 4.283 4.320 -0.001 0.000 0.196 313 K C 0.225 176.787 176.600 -0.064 0.000 1.038 313 K CA 0.144 56.400 56.287 -0.052 0.000 0.986 313 K CB -0.398 32.074 32.500 -0.046 0.000 0.782 313 K HN 0.529 nan 8.250 nan 0.000 0.485 314 D N 2.895 123.254 120.400 -0.067 0.000 2.389 314 D HA -0.020 4.620 4.640 -0.001 0.000 0.263 314 D C -1.411 174.825 176.300 -0.108 0.000 1.255 314 D CA -1.654 52.293 54.000 -0.088 0.000 0.914 314 D CB 1.244 42.003 40.800 -0.069 0.000 1.116 314 D HN -0.040 nan 8.370 nan 0.000 0.502 315 P HA -0.176 nan 4.420 nan 0.000 0.218 315 P C 1.058 178.251 177.300 -0.178 0.000 1.146 315 P CA 0.992 64.008 63.100 -0.140 0.000 0.813 315 P CB 0.322 31.932 31.700 -0.149 0.000 0.778 316 R N -0.849 119.471 120.500 -0.300 0.000 2.115 316 R HA 0.002 4.341 4.340 -0.001 0.000 0.226 316 R C 2.380 178.606 176.300 -0.123 0.000 1.100 316 R CA 0.861 56.673 56.100 -0.480 0.000 0.980 316 R CB -0.475 29.076 30.300 -1.249 0.000 0.875 316 R HN 0.201 nan 8.270 nan 0.000 0.445 317 I N 0.615 121.187 120.570 0.003 0.000 2.353 317 I HA -0.098 4.071 4.170 -0.001 0.000 0.248 317 I C 2.462 178.613 176.117 0.056 0.000 1.119 317 I CA 0.981 62.371 61.300 0.150 0.000 1.417 317 I CB -1.297 36.758 38.000 0.093 0.000 1.078 317 I HN 0.103 nan 8.210 nan 0.000 0.421 318 A N 1.233 124.048 122.820 -0.009 0.000 1.908 318 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 318 A C 2.579 180.155 177.584 -0.013 0.000 1.181 318 A CA 2.078 54.100 52.037 -0.025 0.000 0.627 318 A CB -0.748 18.225 19.000 -0.046 0.000 0.818 318 A HN 0.400 nan 8.150 nan 0.000 0.445 319 A N -1.176 121.638 122.820 -0.011 0.000 1.930 319 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 319 A C 2.297 179.907 177.584 0.043 0.000 1.175 319 A CA 2.233 54.273 52.037 0.005 0.000 0.627 319 A CB -1.216 17.783 19.000 -0.003 0.000 0.815 319 A HN 0.433 nan 8.150 nan 0.000 0.443 320 T N 1.137 115.750 114.554 0.098 0.000 2.674 320 T HA -0.214 4.135 4.350 -0.001 0.000 0.265 320 T C 2.019 176.748 174.700 0.048 0.000 1.039 320 T CA 2.108 64.276 62.100 0.114 0.000 1.150 320 T CB -0.476 68.504 68.868 0.186 0.000 0.864 320 T HN 0.729 nan 8.240 nan 0.000 0.427 321 M N 0.950 120.562 119.600 0.020 0.000 2.229 321 M HA 0.050 4.529 4.480 -0.001 0.000 0.264 321 M C 2.207 178.487 176.300 -0.034 0.000 1.063 321 M CA 1.744 57.027 55.300 -0.028 0.000 1.114 321 M CB -0.570 31.992 32.600 -0.063 0.000 1.387 321 M HN 0.182 nan 8.290 nan 0.000 0.420 322 E N 1.482 121.670 120.200 -0.020 0.000 2.051 322 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 322 E C 1.774 178.367 176.600 -0.012 0.000 0.991 322 E CA 1.435 57.822 56.400 -0.023 0.000 0.799 322 E CB 0.031 29.718 29.700 -0.021 0.000 0.748 322 E HN 0.576 nan 8.360 nan 0.000 0.449 323 N N 0.339 119.040 118.700 0.003 0.000 2.166 323 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 323 N C 1.696 177.221 175.510 0.024 0.000 1.019 323 N CA 1.179 54.236 53.050 0.011 0.000 0.856 323 N CB -0.243 38.252 38.487 0.015 0.000 0.993 323 N HN 0.237 nan 8.380 nan 0.000 0.426 324 A N 1.207 124.042 122.820 0.026 0.000 1.902 324 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 324 A C 2.207 179.802 177.584 0.018 0.000 1.181 324 A CA 1.676 53.739 52.037 0.043 0.000 0.623 324 A CB -0.642 18.374 19.000 0.026 0.000 0.818 324 A HN 0.304 nan 8.150 nan 0.000 0.443 325 Q N 0.360 120.145 119.800 -0.025 0.000 2.226 325 Q HA -0.123 4.216 4.340 -0.001 0.000 0.204 325 Q C 1.625 177.623 176.000 -0.004 0.000 0.975 325 Q CA 2.241 58.020 55.803 -0.039 0.000 0.866 325 Q CB -0.382 28.321 28.738 -0.059 0.000 0.915 325 Q HN 0.650 nan 8.270 nan 0.000 0.440 326 K N -0.546 119.858 120.400 0.006 0.000 2.365 326 K HA 0.171 4.490 4.320 -0.001 0.000 0.197 326 K C 0.867 177.484 176.600 0.028 0.000 1.042 326 K CA 0.470 56.764 56.287 0.012 0.000 0.987 326 K CB 0.261 32.765 32.500 0.006 0.000 0.779 326 K HN 0.299 nan 8.250 nan 0.000 0.484 327 G N 0.589 109.419 108.800 0.051 0.000 2.583 327 G HA2 0.238 4.198 3.960 -0.001 0.000 0.280 327 G HA3 0.238 4.198 3.960 -0.001 0.000 0.280 327 G C -0.656 174.313 174.900 0.115 0.000 1.376 327 G CA -0.464 44.679 45.100 0.072 0.000 1.043 327 G HN -0.087 nan 8.290 nan 0.000 0.538 328 E N -0.783 119.514 120.200 0.161 0.000 2.227 328 E HA 0.318 4.668 4.350 -0.001 0.000 0.268 328 E C -0.745 176.106 176.600 0.418 0.000 0.907 328 E CA -0.752 55.794 56.400 0.244 0.000 0.786 328 E CB 2.919 32.752 29.700 0.222 0.000 1.191 328 E HN 0.403 nan 8.360 nan 0.000 0.411 329 I N 2.156 122.953 120.570 0.379 0.000 2.529 329 I HA 0.094 4.263 4.170 -0.001 0.000 0.284 329 I C 0.297 176.666 176.117 0.421 0.000 1.082 329 I CA -0.295 61.246 61.300 0.400 0.000 1.406 329 I CB 0.386 38.521 38.000 0.226 0.000 1.405 329 I HN 0.396 nan 8.210 nan 0.000 0.548 330 M N 8.562 128.397 119.600 0.392 0.000 2.248 330 M HA 0.214 4.694 4.480 -0.001 0.000 0.337 330 M C -2.208 174.118 176.300 0.045 0.000 1.121 330 M CA -1.168 54.104 55.300 -0.047 0.000 1.155 330 M CB -0.103 32.299 32.600 -0.329 0.000 1.514 330 M HN 0.362 nan 8.290 nan 0.000 0.452 331 P HA 0.133 nan 4.420 nan 0.000 0.276 331 P C -0.528 176.685 177.300 -0.144 0.000 1.252 331 P CA -0.287 62.624 63.100 -0.314 0.000 0.802 331 P CB 0.473 31.601 31.700 -0.954 0.000 1.035 332 N N 1.215 119.919 118.700 0.008 0.000 2.177 332 N HA 0.033 4.772 4.740 -0.001 0.000 0.218 332 N C 0.350 175.865 175.510 0.009 0.000 1.182 332 N CA -0.147 52.931 53.050 0.046 0.000 0.882 332 N CB -0.393 38.218 38.487 0.207 0.000 1.052 332 N HN 0.229 nan 8.380 nan 0.000 0.519 333 I N -1.312 119.250 120.570 -0.013 0.000 2.836 333 I HA 0.299 4.468 4.170 -0.001 0.000 0.285 333 I C -1.631 174.436 176.117 -0.084 0.000 1.174 333 I CA -1.573 59.742 61.300 0.025 0.000 1.405 333 I CB -0.114 37.860 38.000 -0.044 0.000 1.385 333 I HN -0.276 nan 8.210 nan 0.000 0.594 334 P HA -0.183 nan 4.420 nan 0.000 0.217 334 P C 1.172 178.443 177.300 -0.047 0.000 1.148 334 P CA 1.800 64.854 63.100 -0.077 0.000 0.834 334 P CB 0.115 31.796 31.700 -0.031 0.000 0.783 335 Q N -2.096 117.655 119.800 -0.082 0.000 2.364 335 Q HA -0.041 4.298 4.340 -0.001 0.000 0.207 335 Q C 1.969 178.050 176.000 0.134 0.000 0.970 335 Q CA 0.977 56.770 55.803 -0.017 0.000 0.888 335 Q CB -0.817 27.790 28.738 -0.219 0.000 0.951 335 Q HN 0.215 nan 8.270 nan 0.000 0.469 336 M N -0.254 119.377 119.600 0.052 0.000 2.144 336 M HA -0.169 4.310 4.480 -0.001 0.000 0.260 336 M C 1.874 178.240 176.300 0.111 0.000 1.067 336 M CA 1.427 56.751 55.300 0.040 0.000 1.095 336 M CB -0.904 31.643 32.600 -0.088 0.000 1.365 336 M HN 0.137 nan 8.290 nan 0.000 0.406 337 S N 0.670 116.433 115.700 0.105 0.000 2.356 337 S HA -0.102 4.368 4.470 -0.001 0.000 0.223 337 S C 2.056 176.763 174.600 0.179 0.000 1.032 337 S CA 1.382 59.632 58.200 0.083 0.000 1.005 337 S CB -0.393 62.864 63.200 0.096 0.000 0.867 337 S HN 0.597 nan 8.310 nan 0.000 0.449 338 A N 1.073 124.050 122.820 0.261 0.000 1.908 338 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 338 A C 1.903 179.628 177.584 0.234 0.000 1.181 338 A CA 1.642 53.859 52.037 0.300 0.000 0.627 338 A CB -0.927 18.213 19.000 0.234 0.000 0.818 338 A HN 0.516 nan 8.150 nan 0.000 0.445 339 F N -0.812 119.153 119.950 0.026 0.000 2.069 339 F HA -0.221 4.305 4.527 -0.001 0.000 0.298 339 F C 2.087 177.787 175.800 -0.167 0.000 1.113 339 F CA 1.929 59.821 58.000 -0.180 0.000 1.214 339 F CB -0.631 38.085 39.000 -0.473 0.000 0.978 339 F HN 0.408 nan 8.300 nan 0.000 0.474 340 W N -0.644 120.566 121.300 -0.150 0.000 2.333 340 W HA -0.255 4.404 4.660 -0.001 0.000 0.316 340 W C 2.547 178.925 176.519 -0.235 0.000 1.215 340 W CA 1.598 58.769 57.345 -0.291 0.000 1.278 340 W CB -1.052 28.267 29.460 -0.235 0.000 1.154 340 W HN 0.093 nan 8.180 nan 0.000 0.486 341 Y N -0.080 120.323 120.300 0.171 0.000 2.165 341 Y HA -0.331 4.218 4.550 -0.001 0.000 0.286 341 Y C 2.549 178.460 175.900 0.019 0.000 1.155 341 Y CA 1.161 59.312 58.100 0.086 0.000 1.164 341 Y CB -0.970 37.531 38.460 0.069 0.000 0.978 341 Y HN -0.032 nan 8.280 nan 0.000 0.513 342 A N -0.350 122.541 122.820 0.119 0.000 1.858 342 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 342 A C 2.323 179.874 177.584 -0.054 0.000 1.190 342 A CA 1.976 54.020 52.037 0.011 0.000 0.617 342 A CB -1.202 17.776 19.000 -0.037 0.000 0.827 342 A HN 0.240 nan 8.150 nan 0.000 0.443 343 V N 0.264 120.052 119.914 -0.209 0.000 2.490 343 V HA -0.236 3.884 4.120 -0.001 0.000 0.250 343 V C 2.627 178.749 176.094 0.047 0.000 1.061 343 V CA 2.132 64.346 62.300 -0.145 0.000 1.064 343 V CB -0.882 30.724 31.823 -0.362 0.000 0.670 343 V HN 0.648 nan 8.190 nan 0.000 0.461 344 R N 0.135 120.694 120.500 0.099 0.000 2.080 344 R HA -0.191 4.148 4.340 -0.001 0.000 0.236 344 R C 2.361 178.727 176.300 0.109 0.000 1.137 344 R CA 2.299 58.486 56.100 0.145 0.000 0.943 344 R CB -0.614 29.789 30.300 0.171 0.000 0.846 344 R HN 0.503 nan 8.270 nan 0.000 0.431 345 T N 0.858 115.468 114.554 0.093 0.000 2.720 345 T HA -0.138 4.211 4.350 -0.001 0.000 0.268 345 T C 1.818 176.549 174.700 0.052 0.000 1.037 345 T CA 1.460 63.601 62.100 0.068 0.000 1.144 345 T CB -0.334 68.569 68.868 0.058 0.000 0.864 345 T HN 0.497 nan 8.240 nan 0.000 0.444 346 A N 0.933 123.782 122.820 0.047 0.000 1.877 346 A HA -0.072 4.247 4.320 -0.001 0.000 0.216 346 A C 2.601 180.215 177.584 0.049 0.000 1.186 346 A CA 1.585 53.646 52.037 0.040 0.000 0.620 346 A CB -1.051 17.969 19.000 0.033 0.000 0.822 346 A HN 0.358 nan 8.150 nan 0.000 0.443 347 V N 0.186 120.143 119.914 0.072 0.000 2.358 347 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 347 V C 2.423 178.551 176.094 0.056 0.000 1.047 347 V CA 1.920 64.266 62.300 0.077 0.000 1.035 347 V CB -0.667 31.230 31.823 0.125 0.000 0.658 347 V HN 0.559 nan 8.190 nan 0.000 0.452 348 I N 0.526 121.132 120.570 0.060 0.000 2.286 348 I HA -0.221 3.948 4.170 -0.001 0.000 0.248 348 I C 2.326 178.459 176.117 0.027 0.000 1.115 348 I CA 1.402 62.727 61.300 0.042 0.000 1.392 348 I CB -0.444 37.584 38.000 0.048 0.000 1.065 348 I HN 0.375 nan 8.210 nan 0.000 0.418 349 N N 1.096 119.813 118.700 0.028 0.000 2.171 349 N HA -0.083 4.656 4.740 -0.001 0.000 0.184 349 N C 1.883 177.401 175.510 0.013 0.000 1.021 349 N CA 1.553 54.614 53.050 0.019 0.000 0.854 349 N CB -0.372 38.127 38.487 0.020 0.000 0.994 349 N HN 0.313 nan 8.380 nan 0.000 0.426 350 A N 0.681 123.510 122.820 0.015 0.000 1.930 350 A HA 0.103 4.422 4.320 -0.001 0.000 0.217 350 A C 2.286 179.871 177.584 0.001 0.000 1.175 350 A CA 1.733 53.775 52.037 0.008 0.000 0.627 350 A CB -0.752 18.254 19.000 0.011 0.000 0.815 350 A HN 0.298 nan 8.150 nan 0.000 0.443 351 A N 0.242 123.064 122.820 0.003 0.000 1.898 351 A HA -0.066 4.253 4.320 -0.001 0.000 0.216 351 A C 2.438 180.015 177.584 -0.011 0.000 1.181 351 A CA 2.192 54.225 52.037 -0.007 0.000 0.620 351 A CB -0.806 18.189 19.000 -0.007 0.000 0.819 351 A HN 1.014 nan 8.150 nan 0.000 0.442 352 S N -2.185 113.512 115.700 -0.005 0.000 2.562 352 S HA 0.363 4.832 4.470 -0.001 0.000 0.221 352 S C 1.491 176.086 174.600 -0.007 0.000 0.975 352 S CA 1.156 59.352 58.200 -0.007 0.000 0.918 352 S CB -0.127 63.071 63.200 -0.002 0.000 0.772 352 S HN 1.929 nan 8.310 nan 0.000 0.531 353 G N 1.969 110.766 108.800 -0.006 0.000 2.199 353 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.254 353 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.254 353 G C 0.974 175.873 174.900 -0.002 0.000 0.982 353 G CA 0.307 45.404 45.100 -0.006 0.000 0.632 353 G HN 0.430 nan 8.290 nan 0.000 0.529 354 R N 0.658 121.158 120.500 0.001 0.000 2.211 354 R HA -0.050 4.289 4.340 -0.001 0.000 0.240 354 R C 0.887 177.190 176.300 0.005 0.000 1.144 354 R CA 2.121 58.223 56.100 0.003 0.000 0.992 354 R CB -0.138 30.165 30.300 0.006 0.000 0.869 354 R HN 0.703 nan 8.270 nan 0.000 0.462 355 Q N -1.824 117.979 119.800 0.005 0.000 2.648 355 Q HA 0.189 4.528 4.340 -0.001 0.000 0.300 355 Q C -0.958 175.045 176.000 0.005 0.000 0.954 355 Q CA -0.596 55.211 55.803 0.006 0.000 0.757 355 Q CB 2.159 30.902 28.738 0.010 0.000 1.482 355 Q HN 0.157 nan 8.270 nan 0.000 0.437 356 T N -2.764 111.794 114.554 0.006 0.000 2.934 356 T HA 0.359 4.709 4.350 -0.001 0.000 0.283 356 T C 1.232 175.936 174.700 0.007 0.000 1.005 356 T CA -0.651 61.452 62.100 0.005 0.000 1.041 356 T CB 0.926 69.797 68.868 0.006 0.000 1.042 356 T HN 0.307 nan 8.240 nan 0.000 0.505 357 V N 1.599 121.517 119.914 0.006 0.000 2.220 357 V HA -0.248 3.872 4.120 -0.001 0.000 0.250 357 V C 2.582 178.682 176.094 0.010 0.000 1.056 357 V CA 2.441 64.745 62.300 0.008 0.000 1.016 357 V CB -0.808 31.019 31.823 0.007 0.000 0.639 357 V HN 0.941 nan 8.190 nan 0.000 0.446 358 D N -0.411 119.995 120.400 0.011 0.000 2.126 358 D HA -0.221 4.418 4.640 -0.001 0.000 0.190 358 D C 2.170 178.477 176.300 0.013 0.000 1.001 358 D CA 1.878 55.886 54.000 0.012 0.000 0.841 358 D CB -0.297 40.510 40.800 0.012 0.000 0.949 358 D HN 0.624 nan 8.370 nan 0.000 0.446 359 E N 0.772 120.979 120.200 0.012 0.000 2.058 359 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 359 E C 2.177 178.786 176.600 0.014 0.000 0.997 359 E CA 1.192 57.599 56.400 0.013 0.000 0.801 359 E CB -0.121 29.585 29.700 0.011 0.000 0.746 359 E HN 0.226 nan 8.360 nan 0.000 0.450 360 A N 1.163 123.991 122.820 0.014 0.000 1.877 360 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 360 A C 2.211 179.805 177.584 0.018 0.000 1.186 360 A CA 1.213 53.261 52.037 0.017 0.000 0.620 360 A CB -0.677 18.335 19.000 0.019 0.000 0.822 360 A HN 0.145 nan 8.150 nan 0.000 0.443 361 L N -0.807 120.426 121.223 0.017 0.000 2.217 361 L HA -0.137 4.202 4.340 -0.001 0.000 0.211 361 L C 2.565 179.444 176.870 0.016 0.000 1.107 361 L CA 1.564 56.414 54.840 0.017 0.000 0.783 361 L CB -0.391 41.676 42.059 0.013 0.000 0.919 361 L HN 0.504 nan 8.230 nan 0.000 0.442 362 K N 0.387 120.796 120.400 0.016 0.000 2.026 362 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 362 K C 1.576 178.189 176.600 0.021 0.000 1.048 362 K CA 1.812 58.110 56.287 0.018 0.000 0.929 362 K CB 0.065 32.575 32.500 0.018 0.000 0.713 362 K HN 0.202 nan 8.250 nan 0.000 0.439 363 D N 0.305 120.717 120.400 0.020 0.000 2.144 363 D HA -0.092 4.547 4.640 -0.001 0.000 0.200 363 D C 1.787 178.101 176.300 0.023 0.000 0.978 363 D CA 1.248 55.262 54.000 0.022 0.000 0.833 363 D CB -0.182 40.630 40.800 0.020 0.000 0.961 363 D HN 0.367 nan 8.370 nan 0.000 0.470 364 A N 0.818 123.648 122.820 0.016 0.000 1.933 364 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 364 A C 2.153 179.744 177.584 0.012 0.000 1.175 364 A CA 1.802 53.840 52.037 0.002 0.000 0.628 364 A CB -0.585 18.403 19.000 -0.020 0.000 0.814 364 A HN 0.150 nan 8.150 nan 0.000 0.444 365 Q N -0.132 119.681 119.800 0.021 0.000 2.061 365 Q HA -0.140 4.199 4.340 -0.001 0.000 0.204 365 Q C 1.961 177.994 176.000 0.055 0.000 0.984 365 Q CA 2.789 58.612 55.803 0.033 0.000 0.846 365 Q CB -0.931 27.823 28.738 0.026 0.000 0.902 365 Q HN 0.538 nan 8.270 nan 0.000 0.421 366 T N 0.371 114.955 114.554 0.049 0.000 2.737 366 T HA -0.067 4.283 4.350 -0.001 0.000 0.265 366 T C 1.438 176.179 174.700 0.068 0.000 1.038 366 T CA 1.452 63.586 62.100 0.057 0.000 1.144 366 T CB -0.408 68.486 68.868 0.043 0.000 0.866 366 T HN 0.493 nan 8.240 nan 0.000 0.434 367 N N 0.757 119.492 118.700 0.059 0.000 2.289 367 N HA -0.069 4.671 4.740 -0.001 0.000 0.184 367 N C 2.051 177.621 175.510 0.100 0.000 1.016 367 N CA 0.928 54.018 53.050 0.067 0.000 0.872 367 N CB -0.059 38.459 38.487 0.053 0.000 0.973 367 N HN 0.210 nan 8.380 nan 0.000 0.433 368 S N 0.616 116.381 115.700 0.108 0.000 2.338 368 S HA -0.105 4.364 4.470 -0.001 0.000 0.218 368 S C 1.936 176.690 174.600 0.257 0.000 1.032 368 S CA 1.331 59.639 58.200 0.179 0.000 0.999 368 S CB -0.236 63.058 63.200 0.156 0.000 0.905 368 S HN 0.453 nan 8.310 nan 0.000 0.439 369 S N 0.768 116.604 115.700 0.228 0.000 2.720 369 S HA 0.224 4.693 4.470 -0.001 0.000 0.222 369 S C 0.570 175.256 174.600 0.143 0.000 0.958 369 S CA -0.246 58.089 58.200 0.225 0.000 0.943 369 S CB -0.114 63.208 63.200 0.202 0.000 0.779 369 S HN 0.267 nan 8.310 nan 0.000 0.526 370 S N 0.000 115.775 115.700 0.126 0.000 2.498 370 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 370 S CA 0.000 58.253 58.200 0.088 0.000 1.107 370 S CB 0.000 63.244 63.200 0.073 0.000 0.593 370 S HN 0.000 nan 8.310 nan 0.000 0.517