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 1i7z_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGPE LKKPGETVKI ScKTSGYSFT NYGMNWVKQA PGKGLKWMGW DATA SEQUENCE ITYTGEPTYA DDFRGRFAFS LATSASTAYL QLKNEDTATY FcETYDSPLG DATA SEQUENCE DYWGQGTTVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKVEPKSC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.927 176.000 -0.122 0.000 1.003 1 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 1 Q CB 0.000 28.768 28.738 0.049 0.000 1.108 2 V N 3.455 123.183 119.914 -0.309 0.000 2.713 2 V HA 0.624 4.744 4.120 0.001 0.000 0.307 2 V C -0.410 175.495 176.094 -0.316 0.000 1.052 2 V CA -0.226 61.747 62.300 -0.544 0.000 0.967 2 V CB 1.386 32.440 31.823 -1.281 0.000 1.019 2 V HN 0.494 nan 8.190 nan 0.000 0.459 3 Q N 3.313 122.978 119.800 -0.226 0.000 2.281 3 Q HA 0.621 4.962 4.340 0.001 0.000 0.263 3 Q C -2.027 173.923 176.000 -0.084 0.000 0.989 3 Q CA -0.805 54.953 55.803 -0.075 0.000 0.852 3 Q CB 1.872 30.594 28.738 -0.027 0.000 1.337 3 Q HN 0.595 nan 8.270 nan 0.000 0.418 4 L N 3.102 124.317 121.223 -0.013 0.000 2.275 4 L HA 0.404 4.745 4.340 0.001 0.000 0.288 4 L C -0.066 176.820 176.870 0.027 0.000 1.046 4 L CA -0.631 54.201 54.840 -0.014 0.000 0.805 4 L CB 1.387 43.459 42.059 0.022 0.000 1.193 4 L HN 0.709 nan 8.230 nan 0.000 0.426 5 Q N 3.132 122.936 119.800 0.007 0.000 2.316 5 Q HA 0.529 4.870 4.340 0.001 0.000 0.264 5 Q C -1.245 174.785 176.000 0.050 0.000 0.987 5 Q CA -0.895 54.927 55.803 0.031 0.000 0.852 5 Q CB 2.255 30.997 28.738 0.007 0.000 1.287 5 Q HN 0.559 nan 8.270 nan 0.000 0.448 6 Q N 1.113 120.962 119.800 0.081 0.000 2.241 6 Q HA 0.435 4.776 4.340 0.001 0.000 0.262 6 Q C -0.512 175.546 176.000 0.095 0.000 1.014 6 Q CA -0.941 54.927 55.803 0.108 0.000 0.885 6 Q CB 2.048 30.877 28.738 0.152 0.000 1.311 6 Q HN 0.875 nan 8.270 nan 0.000 0.461 7 S N -0.231 115.537 115.700 0.113 0.000 2.593 7 S HA 0.378 4.848 4.470 0.001 0.000 0.269 7 S C 0.574 175.219 174.600 0.076 0.000 1.334 7 S CA -0.574 57.682 58.200 0.092 0.000 1.015 7 S CB 0.549 63.816 63.200 0.112 0.000 0.912 7 S HN 0.726 nan 8.310 nan 0.000 0.541 8 G N 1.066 109.896 108.800 0.049 0.000 2.712 8 G HA2 0.401 4.361 3.960 0.001 0.000 0.258 8 G HA3 0.401 4.361 3.960 0.001 0.000 0.258 8 G C -2.392 172.524 174.900 0.028 0.000 1.241 8 G CA -1.282 43.836 45.100 0.029 0.000 0.923 8 G HN 0.656 nan 8.290 nan 0.000 0.548 9 P HA 0.141 nan 4.420 nan 0.000 0.269 9 P C -0.641 176.658 177.300 -0.001 0.000 1.209 9 P CA 0.409 63.510 63.100 0.001 0.000 0.776 9 P CB 1.087 32.770 31.700 -0.029 0.000 0.876 10 E N 1.110 121.319 120.200 0.016 0.000 2.288 10 E HA 0.484 4.835 4.350 0.001 0.000 0.268 10 E C -1.081 175.531 176.600 0.020 0.000 0.885 10 E CA -1.032 55.378 56.400 0.016 0.000 0.767 10 E CB 2.255 31.973 29.700 0.030 0.000 1.220 10 E HN 0.251 nan 8.360 nan 0.000 0.427 11 L N 2.280 123.516 121.223 0.022 0.000 2.343 11 L HA 0.462 4.802 4.340 0.001 0.000 0.278 11 L C -1.334 175.573 176.870 0.063 0.000 0.996 11 L CA -0.337 54.532 54.840 0.048 0.000 0.831 11 L CB 0.816 42.907 42.059 0.054 0.000 1.232 11 L HN 0.289 nan 8.230 nan 0.000 0.413 12 K N 3.998 124.442 120.400 0.073 0.000 2.443 12 K HA 0.539 4.859 4.320 0.001 0.000 0.251 12 K C -0.962 175.680 176.600 0.070 0.000 0.972 12 K CA -0.839 55.481 56.287 0.055 0.000 0.833 12 K CB 2.401 34.918 32.500 0.027 0.000 1.317 12 K HN 0.552 nan 8.250 nan 0.000 0.441 13 K N 1.516 121.945 120.400 0.050 0.000 2.087 13 K HA 0.385 4.706 4.320 0.001 0.000 0.255 13 K C -2.361 174.255 176.600 0.027 0.000 0.988 13 K CA -1.796 54.519 56.287 0.047 0.000 0.915 13 K CB 0.303 32.823 32.500 0.033 0.000 1.043 13 K HN 0.198 nan 8.250 nan 0.000 0.457 14 P HA -0.068 nan 4.420 nan 0.000 0.268 14 P C 0.598 177.894 177.300 -0.008 0.000 1.208 14 P CA 0.803 63.909 63.100 0.011 0.000 0.777 14 P CB 0.481 32.189 31.700 0.014 0.000 0.875 15 G N 0.545 109.331 108.800 -0.024 0.000 2.284 15 G HA2 -0.248 3.712 3.960 0.001 0.000 0.247 15 G HA3 -0.248 3.712 3.960 0.001 0.000 0.247 15 G C 0.314 175.185 174.900 -0.048 0.000 1.012 15 G CA -0.023 45.054 45.100 -0.038 0.000 0.618 15 G HN 0.558 nan 8.290 nan 0.000 0.521 16 E N 0.553 120.729 120.200 -0.040 0.000 2.622 16 E HA 0.537 4.887 4.350 0.001 0.000 0.255 16 E C 0.632 177.187 176.600 -0.074 0.000 1.313 16 E CA 0.355 56.727 56.400 -0.047 0.000 1.011 16 E CB 0.557 30.240 29.700 -0.028 0.000 1.173 16 E HN 0.477 nan 8.360 nan 0.000 0.601 17 T N -2.459 112.047 114.554 -0.080 0.000 2.907 17 T HA 0.589 4.939 4.350 0.001 0.000 0.292 17 T C -0.848 173.796 174.700 -0.095 0.000 1.043 17 T CA -0.846 61.187 62.100 -0.112 0.000 1.003 17 T CB 1.574 70.368 68.868 -0.123 0.000 1.084 17 T HN 0.229 nan 8.240 nan 0.000 0.483 18 V N 1.107 120.951 119.914 -0.117 0.000 2.876 18 V HA 0.794 4.914 4.120 0.001 0.000 0.312 18 V C -1.339 174.687 176.094 -0.113 0.000 1.085 18 V CA -0.933 61.312 62.300 -0.092 0.000 0.945 18 V CB 2.023 33.802 31.823 -0.073 0.000 1.017 18 V HN 1.131 nan 8.190 nan 0.000 0.428 19 K N 6.576 126.932 120.400 -0.074 0.000 2.545 19 K HA 0.567 4.887 4.320 0.001 0.000 0.252 19 K C -1.006 175.613 176.600 0.033 0.000 0.948 19 K CA -0.619 55.635 56.287 -0.056 0.000 0.827 19 K CB 1.508 33.953 32.500 -0.091 0.000 1.128 19 K HN 0.791 nan 8.250 nan 0.000 0.429 20 I N 0.671 121.275 120.570 0.055 0.000 2.525 20 I HA 0.522 4.693 4.170 0.001 0.000 0.301 20 I C -0.188 176.117 176.117 0.312 0.000 0.992 20 I CA -0.597 60.793 61.300 0.150 0.000 1.162 20 I CB 2.004 40.069 38.000 0.109 0.000 1.332 20 I HN 0.511 nan 8.210 nan 0.000 0.458 21 S N 4.812 120.684 115.700 0.287 0.000 2.578 21 S HA 0.684 5.155 4.470 0.001 0.000 0.301 21 S C -0.734 173.960 174.600 0.157 0.000 1.091 21 S CA -0.681 57.615 58.200 0.159 0.000 1.032 21 S CB 1.676 64.935 63.200 0.098 0.000 1.064 21 S HN 0.931 nan 8.310 nan 0.000 0.508 22 c N 2.610 121.247 118.600 0.061 0.000 2.432 22 c HA 0.803 5.373 4.570 0.001 0.000 0.334 22 c C -0.973 173.159 174.090 0.070 0.000 1.155 22 c CA -0.447 55.919 56.329 0.061 0.000 1.335 22 c CB 0.491 42.977 42.510 -0.041 0.000 1.964 22 c HN 1.053 nan 8.230 nan 0.000 0.444 23 K N 3.921 124.336 120.400 0.025 0.000 2.292 23 K HA 0.693 5.013 4.320 0.001 0.000 0.257 23 K C 0.058 176.567 176.600 -0.151 0.000 0.940 23 K CA -0.005 56.257 56.287 -0.042 0.000 0.811 23 K CB 1.411 33.871 32.500 -0.067 0.000 1.120 23 K HN 0.744 nan 8.250 nan 0.000 0.428 24 T N 1.377 115.714 114.554 -0.362 0.000 2.849 24 T HA 0.128 4.478 4.350 0.001 0.000 0.284 24 T C 1.129 175.621 174.700 -0.345 0.000 1.004 24 T CA -0.142 61.675 62.100 -0.471 0.000 1.021 24 T CB 1.186 69.544 68.868 -0.850 0.000 1.013 24 T HN 0.672 nan 8.240 nan 0.000 0.527 25 S N -0.161 115.354 115.700 -0.307 0.000 2.470 25 S HA 0.228 4.698 4.470 0.001 0.000 0.222 25 S C 1.299 175.746 174.600 -0.254 0.000 1.024 25 S CA -0.117 57.937 58.200 -0.243 0.000 0.931 25 S CB -0.344 62.745 63.200 -0.184 0.000 0.791 25 S HN 0.861 nan 8.310 nan 0.000 0.513 26 G N -0.106 108.526 108.800 -0.279 0.000 2.621 26 G HA2 0.388 4.349 3.960 0.001 0.000 0.271 26 G HA3 0.388 4.349 3.960 0.001 0.000 0.271 26 G C -0.252 174.531 174.900 -0.195 0.000 1.236 26 G CA -0.572 44.427 45.100 -0.167 0.000 0.958 26 G HN 0.297 nan 8.290 nan 0.000 0.512 27 Y N 0.115 120.308 120.300 -0.179 0.000 2.471 27 Y HA 0.284 4.835 4.550 0.001 0.000 0.286 27 Y C 1.407 177.208 175.900 -0.165 0.000 1.188 27 Y CA 0.426 58.437 58.100 -0.148 0.000 1.286 27 Y CB -0.126 38.275 38.460 -0.098 0.000 1.072 27 Y HN 0.637 nan 8.280 nan 0.000 0.517 28 S N -2.525 113.089 115.700 -0.144 0.000 2.688 28 S HA 0.341 4.812 4.470 0.001 0.000 0.269 28 S C -1.121 173.317 174.600 -0.270 0.000 1.060 28 S CA -1.249 56.850 58.200 -0.169 0.000 0.844 28 S CB 0.053 63.221 63.200 -0.054 0.000 1.095 28 S HN -0.071 nan 8.310 nan 0.000 0.466 29 F N 2.817 122.697 119.950 -0.116 0.000 2.412 29 F HA 0.493 5.021 4.527 0.001 0.000 0.348 29 F C 1.892 177.636 175.800 -0.093 0.000 1.102 29 F CA 0.401 58.337 58.000 -0.105 0.000 1.196 29 F CB 1.128 40.062 39.000 -0.111 0.000 1.144 29 F HN 0.885 nan 8.300 nan 0.000 0.541 30 T N -0.554 114.065 114.554 0.109 0.000 2.595 30 T HA -0.097 4.254 4.350 0.001 0.000 0.339 30 T C 1.372 176.143 174.700 0.118 0.000 1.059 30 T CA -0.115 62.036 62.100 0.084 0.000 1.035 30 T CB 0.334 69.260 68.868 0.098 0.000 1.003 30 T HN 0.713 nan 8.240 nan 0.000 0.540 31 N N 0.096 118.854 118.700 0.096 0.000 2.381 31 N HA -0.162 4.579 4.740 0.001 0.000 0.182 31 N C 1.449 176.970 175.510 0.018 0.000 1.025 31 N CA 1.281 54.429 53.050 0.164 0.000 0.888 31 N CB -0.677 37.743 38.487 -0.111 0.000 0.965 31 N HN 0.725 nan 8.380 nan 0.000 0.438 32 Y N 1.036 121.321 120.300 -0.026 0.000 2.457 32 Y HA 0.159 4.710 4.550 0.001 0.000 0.292 32 Y C 2.114 177.945 175.900 -0.115 0.000 1.125 32 Y CA 0.500 58.476 58.100 -0.208 0.000 1.254 32 Y CB -0.376 37.663 38.460 -0.702 0.000 1.012 32 Y HN 0.380 nan 8.280 nan 0.000 0.555 33 G N 0.437 109.310 108.800 0.123 0.000 2.445 33 G HA2 -0.188 3.773 3.960 0.001 0.000 0.212 33 G HA3 -0.188 3.773 3.960 0.001 0.000 0.212 33 G C -0.636 174.269 174.900 0.008 0.000 1.217 33 G CA -0.232 44.967 45.100 0.165 0.000 1.002 33 G HN 0.183 nan 8.290 nan 0.000 0.574 34 M N 0.069 119.667 119.600 -0.002 0.000 2.470 34 M HA 0.614 5.095 4.480 0.001 0.000 0.285 34 M C -1.887 174.320 176.300 -0.155 0.000 1.213 34 M CA -0.917 54.258 55.300 -0.208 0.000 0.901 34 M CB 2.065 34.340 32.600 -0.543 0.000 1.718 34 M HN 0.686 nan 8.290 nan 0.000 0.469 35 N N 2.204 120.728 118.700 -0.292 0.000 2.292 35 N HA 0.541 5.282 4.740 0.001 0.000 0.303 35 N C -2.234 172.979 175.510 -0.495 0.000 1.140 35 N CA -0.169 52.772 53.050 -0.182 0.000 0.788 35 N CB 1.911 40.428 38.487 0.051 0.000 1.361 35 N HN 0.656 nan 8.380 nan 0.000 0.489 36 W N 0.653 121.785 121.300 -0.281 0.000 2.632 36 W HA 0.577 5.238 4.660 0.001 0.000 0.328 36 W C -0.500 175.965 176.519 -0.090 0.000 1.044 36 W CA -0.593 56.622 57.345 -0.218 0.000 1.225 36 W CB 1.464 30.706 29.460 -0.364 0.000 1.396 36 W HN -0.028 nan 8.180 nan 0.000 0.499 37 V N 3.111 123.236 119.914 0.351 0.000 2.656 37 V HA 0.448 4.569 4.120 0.001 0.000 0.307 37 V C -0.429 175.897 176.094 0.385 0.000 1.051 37 V CA -1.530 60.984 62.300 0.356 0.000 0.893 37 V CB 1.783 33.905 31.823 0.498 0.000 0.999 37 V HN 0.434 nan 8.190 nan 0.000 0.426 38 K N 3.204 123.744 120.400 0.235 0.000 2.164 38 K HA 0.673 4.994 4.320 0.001 0.000 0.258 38 K C -0.902 175.773 176.600 0.125 0.000 0.951 38 K CA -0.601 55.744 56.287 0.097 0.000 0.844 38 K CB 1.737 34.321 32.500 0.139 0.000 1.099 38 K HN 0.773 nan 8.250 nan 0.000 0.435 39 Q N 3.094 122.891 119.800 -0.004 0.000 2.589 39 Q HA 0.363 4.704 4.340 0.001 0.000 0.245 39 Q C -1.494 174.499 176.000 -0.012 0.000 0.931 39 Q CA -0.547 55.302 55.803 0.077 0.000 0.730 39 Q CB 1.638 30.516 28.738 0.233 0.000 1.315 39 Q HN 0.793 nan 8.270 nan 0.000 0.469 40 A N 4.450 127.283 122.820 0.021 0.000 2.425 40 A HA 0.461 4.781 4.320 0.001 0.000 0.242 40 A C -2.270 175.337 177.584 0.038 0.000 1.077 40 A CA -0.964 51.087 52.037 0.022 0.000 0.781 40 A CB -0.196 18.838 19.000 0.057 0.000 1.020 40 A HN 0.586 nan 8.150 nan 0.000 0.494 41 P HA 0.143 nan 4.420 nan 0.000 0.260 41 P C 1.021 178.356 177.300 0.057 0.000 1.172 41 P CA 2.070 65.200 63.100 0.050 0.000 0.760 41 P CB 0.329 32.064 31.700 0.059 0.000 0.773 42 G N 1.959 110.794 108.800 0.058 0.000 2.180 42 G HA2 -0.307 3.653 3.960 0.001 0.000 0.263 42 G HA3 -0.307 3.653 3.960 0.001 0.000 0.263 42 G C 0.214 175.147 174.900 0.056 0.000 0.989 42 G CA 0.487 45.620 45.100 0.056 0.000 0.692 42 G HN 0.527 nan 8.290 nan 0.000 0.526 43 K N -0.538 119.899 120.400 0.062 0.000 2.354 43 K HA 0.654 4.975 4.320 0.001 0.000 0.238 43 K C 1.120 177.764 176.600 0.072 0.000 1.068 43 K CA -0.499 55.827 56.287 0.065 0.000 0.925 43 K CB 0.896 33.439 32.500 0.071 0.000 1.286 43 K HN 0.204 nan 8.250 nan 0.000 0.500 44 G N 0.210 109.056 108.800 0.077 0.000 2.563 44 G HA2 0.379 4.339 3.960 0.001 0.000 0.283 44 G HA3 0.379 4.339 3.960 0.001 0.000 0.283 44 G C -0.526 174.442 174.900 0.113 0.000 1.309 44 G CA -0.782 44.367 45.100 0.080 0.000 1.022 44 G HN 0.297 nan 8.290 nan 0.000 0.501 45 L N -0.090 121.200 121.223 0.112 0.000 2.349 45 L HA 0.453 4.794 4.340 0.001 0.000 0.275 45 L C 0.389 177.373 176.870 0.191 0.000 1.115 45 L CA -0.251 54.685 54.840 0.160 0.000 0.820 45 L CB 1.278 43.410 42.059 0.123 0.000 1.135 45 L HN 0.417 nan 8.230 nan 0.000 0.445 46 K N 2.759 123.301 120.400 0.238 0.000 2.578 46 K HA 0.170 4.491 4.320 0.001 0.000 0.250 46 K C -1.415 175.343 176.600 0.264 0.000 0.955 46 K CA -0.689 55.758 56.287 0.267 0.000 0.825 46 K CB 1.273 33.952 32.500 0.298 0.000 1.151 46 K HN 0.463 nan 8.250 nan 0.000 0.432 47 W N 6.857 128.216 121.300 0.099 0.000 2.308 47 W HA 0.070 4.730 4.660 0.001 0.000 0.324 47 W C 0.417 176.875 176.519 -0.101 0.000 1.387 47 W CA 0.147 57.517 57.345 0.042 0.000 1.250 47 W CB 0.450 29.949 29.460 0.065 0.000 1.257 47 W HN 0.752 nan 8.180 nan 0.000 0.554 48 M N 4.574 123.705 119.600 -0.782 0.000 2.325 48 M HA 0.265 4.745 4.480 0.001 0.000 0.265 48 M C 1.195 176.864 176.300 -1.052 0.000 1.094 48 M CA 1.463 56.051 55.300 -1.187 0.000 1.161 48 M CB -0.196 31.921 32.600 -0.804 0.000 1.358 48 M HN 0.593 nan 8.290 nan 0.000 0.446 49 G N -0.570 107.354 108.800 -1.459 0.000 2.356 49 G HA2 0.216 4.176 3.960 0.001 0.000 0.288 49 G HA3 0.216 4.176 3.960 0.001 0.000 0.288 49 G C -2.541 172.194 174.900 -0.274 0.000 1.302 49 G CA -0.678 43.734 45.100 -1.146 0.000 0.887 49 G HN 0.362 nan 8.290 nan 0.000 0.521 50 W N -0.486 120.736 121.300 -0.129 0.000 3.062 50 W HA 0.868 5.528 4.660 0.001 0.000 0.336 50 W C -1.021 175.448 176.519 -0.084 0.000 1.224 50 W CA -1.181 56.104 57.345 -0.100 0.000 1.159 50 W CB 0.864 30.430 29.460 0.177 0.000 1.454 50 W HN 0.877 nan 8.180 nan 0.000 0.569 51 I N 0.641 121.137 120.570 -0.124 0.000 4.565 51 I HA 0.444 4.615 4.170 0.001 0.000 0.195 51 I C 1.361 177.375 176.117 -0.171 0.000 0.882 51 I CA 0.154 61.299 61.300 -0.258 0.000 1.698 51 I CB 1.625 39.575 38.000 -0.084 0.000 1.208 51 I HN 0.577 nan 8.210 nan 0.000 0.380 52 T N -2.681 111.940 114.554 0.111 0.000 2.989 52 T HA 0.202 4.552 4.350 0.001 0.000 0.250 52 T C 1.172 175.815 174.700 -0.096 0.000 0.981 52 T CA 0.038 62.124 62.100 -0.022 0.000 0.980 52 T CB -0.269 68.566 68.868 -0.054 0.000 1.133 52 T HN 0.516 nan 8.240 nan 0.000 0.489 53 Y N 2.747 123.065 120.300 0.030 0.000 2.222 53 Y HA 0.143 4.694 4.550 0.001 0.000 0.290 53 Y C 3.214 179.121 175.900 0.012 0.000 1.123 53 Y CA 1.333 59.448 58.100 0.025 0.000 1.120 53 Y CB -0.869 37.605 38.460 0.024 0.000 1.060 53 Y HN 0.320 nan 8.280 nan 0.000 0.508 54 T N -2.647 112.021 114.554 0.190 0.000 3.051 54 T HA 0.084 4.435 4.350 0.001 0.000 0.269 54 T C 1.944 176.665 174.700 0.036 0.000 1.127 54 T CA 0.851 63.003 62.100 0.086 0.000 1.107 54 T CB -0.897 68.002 68.868 0.051 0.000 0.898 54 T HN 0.614 nan 8.240 nan 0.000 0.517 55 G N 1.646 110.459 108.800 0.021 0.000 2.186 55 G HA2 -0.346 3.615 3.960 0.001 0.000 0.266 55 G HA3 -0.346 3.615 3.960 0.001 0.000 0.266 55 G C -0.037 174.844 174.900 -0.032 0.000 0.982 55 G CA 0.521 45.618 45.100 -0.004 0.000 0.670 55 G HN 1.020 nan 8.290 nan 0.000 0.533 56 E N 1.883 122.044 120.200 -0.066 0.000 2.166 56 E HA 0.484 4.834 4.350 0.001 0.000 0.279 56 E C -1.749 174.711 176.600 -0.234 0.000 1.095 56 E CA -2.125 54.211 56.400 -0.106 0.000 0.888 56 E CB 0.871 30.516 29.700 -0.093 0.000 1.041 56 E HN 0.298 nan 8.360 nan 0.000 0.414 57 P HA 0.254 nan 4.420 nan 0.000 0.284 57 P C -0.963 176.081 177.300 -0.428 0.000 1.258 57 P CA -0.676 62.238 63.100 -0.311 0.000 0.824 57 P CB 1.531 33.125 31.700 -0.176 0.000 1.038 58 T N 2.051 116.261 114.554 -0.573 0.000 2.879 58 T HA 0.446 4.797 4.350 0.001 0.000 0.290 58 T C -0.857 173.662 174.700 -0.302 0.000 0.993 58 T CA -0.138 61.762 62.100 -0.333 0.000 0.975 58 T CB 0.362 69.086 68.868 -0.240 0.000 0.981 58 T HN 0.172 nan 8.240 nan 0.000 0.439 59 Y N 1.288 121.619 120.300 0.051 0.000 2.360 59 Y HA 0.644 5.194 4.550 0.001 0.000 0.337 59 Y C 0.693 176.603 175.900 0.017 0.000 1.039 59 Y CA -1.202 56.900 58.100 0.003 0.000 1.109 59 Y CB 1.026 39.437 38.460 -0.081 0.000 1.201 59 Y HN 0.809 nan 8.280 nan 0.000 0.458 60 A N 2.066 124.908 122.820 0.037 0.000 2.425 60 A HA 0.086 4.407 4.320 0.001 0.000 0.242 60 A C 1.070 178.807 177.584 0.255 0.000 1.077 60 A CA -0.329 51.789 52.037 0.136 0.000 0.781 60 A CB 0.164 19.185 19.000 0.036 0.000 1.020 60 A HN 0.927 nan 8.150 nan 0.000 0.494 61 D N 0.806 121.349 120.400 0.237 0.000 2.154 61 D HA -0.172 4.468 4.640 0.001 0.000 0.190 61 D C 0.562 176.917 176.300 0.091 0.000 1.003 61 D CA 2.023 56.119 54.000 0.160 0.000 0.849 61 D CB -0.135 40.751 40.800 0.142 0.000 0.942 61 D HN 0.648 nan 8.370 nan 0.000 0.446 62 D N -0.647 119.793 120.400 0.066 0.000 2.338 62 D HA -0.044 4.597 4.640 0.001 0.000 0.239 62 D C 0.078 175.992 176.300 -0.644 0.000 1.095 62 D CA 0.259 54.115 54.000 -0.241 0.000 0.888 62 D CB -0.179 40.425 40.800 -0.325 0.000 0.899 62 D HN 0.265 nan 8.370 nan 0.000 0.525 63 F N 0.575 120.449 119.950 -0.126 0.000 2.576 63 F HA 0.306 4.833 4.527 0.001 0.000 0.365 63 F C 0.614 176.341 175.800 -0.121 0.000 1.506 63 F CA -0.768 57.038 58.000 -0.324 0.000 1.113 63 F CB 0.418 39.058 39.000 -0.600 0.000 1.293 63 F HN -0.406 nan 8.300 nan 0.000 0.540 64 R N -0.991 119.546 120.500 0.062 0.000 2.700 64 R HA 0.786 5.126 4.340 0.001 0.000 0.253 64 R C 1.283 177.572 176.300 -0.018 0.000 1.091 64 R CA -0.283 55.797 56.100 -0.033 0.000 1.104 64 R CB 0.711 31.000 30.300 -0.018 0.000 1.202 64 R HN 0.334 nan 8.270 nan 0.000 0.532 65 G N 0.735 109.454 108.800 -0.136 0.000 5.260 65 G HA2 -0.440 3.521 3.960 0.001 0.000 0.276 65 G HA3 -0.440 3.521 3.960 0.001 0.000 0.276 65 G C 1.003 175.796 174.900 -0.178 0.000 1.357 65 G CA 0.793 45.813 45.100 -0.133 0.000 1.008 65 G HN 0.585 nan 8.290 nan 0.000 0.777 66 R N 0.171 120.581 120.500 -0.149 0.000 2.313 66 R HA 0.363 4.703 4.340 0.001 0.000 0.199 66 R C -0.030 175.859 176.300 -0.684 0.000 0.958 66 R CA 0.361 56.214 56.100 -0.413 0.000 1.047 66 R CB 0.006 29.984 30.300 -0.536 0.000 0.955 66 R HN 0.342 nan 8.270 nan 0.000 0.481 67 F N 0.031 119.791 119.950 -0.317 0.000 2.508 67 F HA 0.629 5.156 4.527 0.001 0.000 0.325 67 F C -0.035 175.421 175.800 -0.573 0.000 1.090 67 F CA -1.518 56.263 58.000 -0.366 0.000 0.945 67 F CB 1.745 40.601 39.000 -0.240 0.000 1.156 67 F HN -0.227 nan 8.300 nan 0.000 0.463 68 A N 2.611 125.276 122.820 -0.258 0.000 2.408 68 A HA 0.785 5.106 4.320 0.001 0.000 0.295 68 A C -1.784 175.753 177.584 -0.078 0.000 1.040 68 A CA -0.513 51.412 52.037 -0.187 0.000 0.707 68 A CB 0.472 19.388 19.000 -0.140 0.000 1.235 68 A HN 0.456 nan 8.150 nan 0.000 0.418 69 F N 1.814 121.883 119.950 0.198 0.000 2.404 69 F HA 0.686 5.213 4.527 0.001 0.000 0.339 69 F C 0.981 176.820 175.800 0.065 0.000 1.105 69 F CA -0.734 57.283 58.000 0.028 0.000 1.087 69 F CB 1.936 40.916 39.000 -0.034 0.000 1.143 69 F HN 0.570 nan 8.300 nan 0.000 0.491 70 S N 3.110 118.983 115.700 0.288 0.000 2.549 70 S HA 0.823 5.293 4.470 0.001 0.000 0.280 70 S C -1.291 173.432 174.600 0.206 0.000 1.109 70 S CA -0.948 57.377 58.200 0.208 0.000 0.905 70 S CB 1.605 64.912 63.200 0.179 0.000 1.081 70 S HN 0.537 nan 8.310 nan 0.000 0.477 71 L N 2.112 123.414 121.223 0.132 0.000 2.280 71 L HA 0.678 5.019 4.340 0.001 0.000 0.287 71 L C 0.273 177.222 176.870 0.131 0.000 1.023 71 L CA -0.782 54.108 54.840 0.084 0.000 0.819 71 L CB 1.707 43.775 42.059 0.016 0.000 1.212 71 L HN 1.006 nan 8.230 nan 0.000 0.420 72 A N 1.366 124.288 122.820 0.170 0.000 3.290 72 A HA 0.218 4.539 4.320 0.001 0.000 0.297 72 A C 1.470 179.126 177.584 0.120 0.000 1.285 72 A CA -0.115 52.042 52.037 0.201 0.000 1.060 72 A CB -0.545 18.703 19.000 0.414 0.000 1.114 72 A HN 0.854 nan 8.150 nan 0.000 0.601 73 T N -1.851 112.753 114.554 0.084 0.000 2.837 73 T HA -0.252 4.099 4.350 0.001 0.000 0.266 73 T C 1.750 176.483 174.700 0.056 0.000 1.077 73 T CA 2.048 64.186 62.100 0.062 0.000 1.133 73 T CB -0.786 68.103 68.868 0.035 0.000 0.830 73 T HN 0.441 nan 8.240 nan 0.000 0.512 74 S N 1.683 117.422 115.700 0.065 0.000 2.461 74 S HA 0.090 4.561 4.470 0.001 0.000 0.249 74 S C 1.434 176.059 174.600 0.043 0.000 1.012 74 S CA 1.022 59.255 58.200 0.055 0.000 0.982 74 S CB -0.402 62.839 63.200 0.068 0.000 0.764 74 S HN 1.057 nan 8.310 nan 0.000 0.506 75 A N 0.298 123.142 122.820 0.040 0.000 2.869 75 A HA 0.517 4.838 4.320 0.001 0.000 0.197 75 A C 0.556 178.131 177.584 -0.015 0.000 0.953 75 A CA 0.056 52.096 52.037 0.004 0.000 1.218 75 A CB -0.708 18.295 19.000 0.005 0.000 1.249 75 A HN 0.955 nan 8.150 nan 0.000 0.512 76 S N -1.050 114.662 115.700 0.020 0.000 3.447 76 S HA -0.155 4.316 4.470 0.001 0.000 0.371 76 S C 0.088 174.777 174.600 0.149 0.000 0.951 76 S CA 1.342 59.577 58.200 0.058 0.000 1.269 76 S CB -2.559 60.573 63.200 -0.113 0.000 0.919 76 S HN 1.365 nan 8.310 nan 0.000 0.516 77 T N 1.359 116.010 114.554 0.161 0.000 2.893 77 T HA 0.834 5.184 4.350 0.001 0.000 0.291 77 T C -0.019 174.637 174.700 -0.073 0.000 1.028 77 T CA -0.034 62.095 62.100 0.049 0.000 0.995 77 T CB 1.922 70.702 68.868 -0.146 0.000 1.051 77 T HN 1.227 nan 8.240 nan 0.000 0.470 78 A N 1.957 124.663 122.820 -0.191 0.000 2.380 78 A HA 0.886 5.207 4.320 0.001 0.000 0.315 78 A C -1.907 175.580 177.584 -0.163 0.000 1.101 78 A CA -0.661 51.268 52.037 -0.180 0.000 0.771 78 A CB 1.037 19.864 19.000 -0.289 0.000 1.287 78 A HN 0.766 nan 8.150 nan 0.000 0.436 79 Y N 0.311 120.778 120.300 0.279 0.000 2.512 79 Y HA 0.589 5.139 4.550 0.001 0.000 0.348 79 Y C -0.338 175.573 175.900 0.019 0.000 0.990 79 Y CA -0.890 57.325 58.100 0.191 0.000 1.033 79 Y CB 2.206 40.712 38.460 0.077 0.000 1.259 79 Y HN 0.600 nan 8.280 nan 0.000 0.461 80 L N 4.017 125.138 121.223 -0.170 0.000 2.356 80 L HA 0.576 4.916 4.340 0.001 0.000 0.277 80 L C -1.323 175.374 176.870 -0.289 0.000 0.996 80 L CA -0.440 54.044 54.840 -0.593 0.000 0.822 80 L CB 1.768 42.824 42.059 -1.671 0.000 1.256 80 L HN 0.909 nan 8.230 nan 0.000 0.413 81 Q N 4.606 124.283 119.800 -0.206 0.000 2.387 81 Q HA 0.784 5.124 4.340 0.001 0.000 0.273 81 Q C -2.098 173.741 176.000 -0.268 0.000 1.089 81 Q CA -0.716 54.965 55.803 -0.203 0.000 0.824 81 Q CB 2.707 31.350 28.738 -0.158 0.000 1.367 81 Q HN 0.764 nan 8.270 nan 0.000 0.443 82 L N 2.215 123.377 121.223 -0.102 0.000 2.565 82 L HA 0.529 4.870 4.340 0.001 0.000 0.261 82 L C -1.193 175.664 176.870 -0.021 0.000 0.932 82 L CA -0.624 54.178 54.840 -0.065 0.000 0.878 82 L CB 2.478 44.516 42.059 -0.036 0.000 1.333 82 L HN 0.641 nan 8.230 nan 0.000 0.409 83 K N 0.904 121.307 120.400 0.006 0.000 2.313 83 K HA 0.476 4.797 4.320 0.001 0.000 0.235 83 K C 0.268 176.905 176.600 0.061 0.000 1.035 83 K CA -1.004 55.299 56.287 0.027 0.000 0.868 83 K CB 1.280 33.795 32.500 0.026 0.000 1.232 83 K HN 0.392 nan 8.250 nan 0.000 0.459 84 N N 1.699 120.436 118.700 0.061 0.000 2.188 84 N HA -0.172 4.569 4.740 0.001 0.000 0.184 84 N C 1.229 176.796 175.510 0.094 0.000 1.018 84 N CA 1.391 54.488 53.050 0.078 0.000 0.858 84 N CB 0.046 38.572 38.487 0.065 0.000 0.989 84 N HN 0.638 nan 8.380 nan 0.000 0.426 85 E N 0.467 120.720 120.200 0.089 0.000 2.401 85 E HA -0.126 4.224 4.350 0.001 0.000 0.199 85 E C 0.211 176.906 176.600 0.159 0.000 1.023 85 E CA 0.882 57.344 56.400 0.103 0.000 0.859 85 E CB -0.072 29.677 29.700 0.081 0.000 0.780 85 E HN 0.251 nan 8.360 nan 0.000 0.523 86 D N 1.119 121.631 120.400 0.185 0.000 2.348 86 D HA -0.023 4.618 4.640 0.001 0.000 0.211 86 D C 0.075 176.552 176.300 0.295 0.000 0.998 86 D CA 0.463 54.643 54.000 0.301 0.000 0.873 86 D CB 0.063 41.017 40.800 0.256 0.000 0.925 86 D HN 0.039 nan 8.370 nan 0.000 0.524 87 T N 1.761 116.427 114.554 0.187 0.000 2.765 87 T HA 0.383 4.733 4.350 0.001 0.000 0.284 87 T C 0.250 175.004 174.700 0.090 0.000 0.946 87 T CA 0.139 62.329 62.100 0.150 0.000 1.185 87 T CB 0.345 69.287 68.868 0.124 0.000 0.887 87 T HN 0.177 nan 8.240 nan 0.000 0.532 88 A N 3.620 126.461 122.820 0.036 0.000 2.438 88 A HA 0.676 4.997 4.320 0.001 0.000 0.301 88 A C -0.525 176.901 177.584 -0.262 0.000 1.101 88 A CA -0.969 50.977 52.037 -0.151 0.000 0.621 88 A CB 0.863 19.684 19.000 -0.298 0.000 1.350 88 A HN 0.489 nan 8.150 nan 0.000 0.496 89 T N 1.020 115.353 114.554 -0.369 0.000 2.794 89 T HA 0.616 4.967 4.350 0.001 0.000 0.280 89 T C -1.510 172.828 174.700 -0.604 0.000 0.987 89 T CA 0.334 62.199 62.100 -0.391 0.000 0.993 89 T CB 0.226 68.847 68.868 -0.411 0.000 0.939 89 T HN 0.338 nan 8.240 nan 0.000 0.449 90 Y N 2.298 122.502 120.300 -0.159 0.000 2.331 90 Y HA 0.541 5.091 4.550 0.001 0.000 0.338 90 Y C -0.229 175.668 175.900 -0.004 0.000 0.976 90 Y CA -1.096 57.020 58.100 0.026 0.000 1.137 90 Y CB 0.779 39.345 38.460 0.177 0.000 1.172 90 Y HN 0.565 nan 8.280 nan 0.000 0.478 91 F N 2.641 122.841 119.950 0.417 0.000 2.450 91 F HA 0.575 5.103 4.527 0.001 0.000 0.332 91 F C 0.108 175.980 175.800 0.119 0.000 1.093 91 F CA -0.951 57.243 58.000 0.324 0.000 1.003 91 F CB 1.139 40.409 39.000 0.450 0.000 1.151 91 F HN 0.497 nan 8.300 nan 0.000 0.474 92 c N 1.700 120.328 118.600 0.047 0.000 2.456 92 c HA 0.858 5.429 4.570 0.001 0.000 0.325 92 c C -0.678 173.126 174.090 -0.476 0.000 1.217 92 c CA -0.560 55.420 56.329 -0.582 0.000 1.687 92 c CB 1.282 43.206 42.510 -0.977 0.000 2.270 92 c HN 0.886 nan 8.230 nan 0.000 0.499 93 E N 1.047 120.849 120.200 -0.664 0.000 2.408 93 E HA 0.701 5.052 4.350 0.001 0.000 0.275 93 E C -1.604 174.761 176.600 -0.391 0.000 0.935 93 E CA 0.022 55.984 56.400 -0.729 0.000 0.775 93 E CB 2.687 31.456 29.700 -1.550 0.000 1.277 93 E HN 0.921 nan 8.360 nan 0.000 0.455 94 T N 1.745 116.187 114.554 -0.187 0.000 2.885 94 T HA 0.624 4.974 4.350 0.001 0.000 0.322 94 T C -1.929 172.857 174.700 0.144 0.000 1.387 94 T CA -0.522 61.579 62.100 0.001 0.000 1.041 94 T CB 0.633 69.610 68.868 0.181 0.000 1.287 94 T HN 0.419 nan 8.240 nan 0.000 0.491 95 Y N 0.967 121.305 120.300 0.063 0.000 2.513 95 Y HA 0.627 5.178 4.550 0.001 0.000 0.340 95 Y C -0.035 176.001 175.900 0.227 0.000 1.055 95 Y CA -1.153 56.965 58.100 0.028 0.000 1.020 95 Y CB 0.970 39.330 38.460 -0.166 0.000 1.301 95 Y HN 0.555 nan 8.280 nan 0.000 0.453 96 D N 0.054 120.681 120.400 0.379 0.000 2.407 96 D HA 0.340 4.980 4.640 0.001 0.000 0.208 96 D C -0.133 176.437 176.300 0.450 0.000 1.083 96 D CA 0.569 54.809 54.000 0.400 0.000 0.844 96 D CB 0.553 41.538 40.800 0.308 0.000 0.967 96 D HN 0.732 nan 8.370 nan 0.000 0.506 97 S N -2.605 113.308 115.700 0.355 0.000 2.688 97 S HA 0.273 4.743 4.470 0.001 0.000 0.266 97 S C -2.549 172.072 174.600 0.034 0.000 1.061 97 S CA -1.030 57.303 58.200 0.221 0.000 0.844 97 S CB 0.780 64.082 63.200 0.169 0.000 1.103 97 S HN -0.245 nan 8.310 nan 0.000 0.471 98 P HA 0.007 nan 4.420 nan 0.000 0.216 98 P C 1.200 178.441 177.300 -0.098 0.000 1.150 98 P CA 1.216 64.249 63.100 -0.112 0.000 0.843 98 P CB -0.044 31.605 31.700 -0.084 0.000 0.787 99 L N -2.760 118.432 121.223 -0.051 0.000 2.509 99 L HA 0.179 4.519 4.340 0.001 0.000 0.222 99 L C 1.330 178.150 176.870 -0.083 0.000 1.123 99 L CA 0.079 54.888 54.840 -0.052 0.000 0.856 99 L CB -0.460 41.590 42.059 -0.014 0.000 0.985 99 L HN -0.045 nan 8.230 nan 0.000 0.456 100 G N 0.014 108.756 108.800 -0.096 0.000 3.005 100 G HA2 0.285 4.246 3.960 0.001 0.000 0.342 100 G HA3 0.285 4.246 3.960 0.001 0.000 0.342 100 G C -1.445 173.079 174.900 -0.626 0.000 1.101 100 G CA -0.102 44.834 45.100 -0.274 0.000 1.225 100 G HN -0.079 nan 8.290 nan 0.000 0.462 101 D N 1.419 121.369 120.400 -0.751 0.000 2.481 101 D HA 0.456 5.096 4.640 0.001 0.000 0.246 101 D C -0.998 174.983 176.300 -0.532 0.000 1.109 101 D CA -0.503 53.204 54.000 -0.488 0.000 0.845 101 D CB 0.853 41.575 40.800 -0.131 0.000 1.160 101 D HN 0.331 nan 8.370 nan 0.000 0.534 102 Y N 2.032 122.401 120.300 0.115 0.000 2.364 102 Y HA 0.606 5.157 4.550 0.001 0.000 0.340 102 Y C -0.472 175.438 175.900 0.016 0.000 0.975 102 Y CA -1.119 57.045 58.100 0.108 0.000 1.089 102 Y CB 1.223 39.704 38.460 0.035 0.000 1.192 102 Y HN 0.241 nan 8.280 nan 0.000 0.454 103 W N 0.955 122.323 121.300 0.112 0.000 2.761 103 W HA 0.704 5.365 4.660 0.001 0.000 0.340 103 W C 0.217 176.791 176.519 0.090 0.000 1.072 103 W CA -1.112 56.270 57.345 0.060 0.000 1.215 103 W CB 1.917 31.360 29.460 -0.029 0.000 1.420 103 W HN 0.707 nan 8.180 nan 0.000 0.519 104 G N 0.628 109.621 108.800 0.322 0.000 2.477 104 G HA2 0.288 4.248 3.960 0.001 0.000 0.304 104 G HA3 0.288 4.248 3.960 0.001 0.000 0.304 104 G C -0.094 175.057 174.900 0.418 0.000 1.175 104 G CA -0.437 44.827 45.100 0.274 0.000 0.907 104 G HN 0.474 nan 8.290 nan 0.000 0.509 105 Q N -0.337 119.651 119.800 0.313 0.000 2.466 105 Q HA 0.328 4.669 4.340 0.001 0.000 0.210 105 Q C 1.259 177.475 176.000 0.361 0.000 0.961 105 Q CA 0.977 56.984 55.803 0.340 0.000 0.953 105 Q CB -0.233 28.621 28.738 0.194 0.000 1.011 105 Q HN 1.214 nan 8.270 nan 0.000 0.516 106 G N -0.613 108.379 108.800 0.320 0.000 2.757 106 G HA2 -0.203 3.757 3.960 0.001 0.000 0.686 106 G HA3 -0.203 3.757 3.960 0.001 0.000 0.686 106 G C -0.545 174.334 174.900 -0.033 0.000 1.452 106 G CA -0.329 44.715 45.100 -0.094 0.000 0.922 106 G HN 0.105 nan 8.290 nan 0.000 0.588 107 T N 1.392 115.948 114.554 0.003 0.000 2.791 107 T HA 0.566 4.917 4.350 0.001 0.000 0.288 107 T C 0.638 175.377 174.700 0.065 0.000 0.999 107 T CA 0.493 62.641 62.100 0.079 0.000 0.952 107 T CB 1.429 70.400 68.868 0.170 0.000 0.938 107 T HN 1.179 nan 8.240 nan 0.000 0.444 108 T N 3.667 118.232 114.554 0.020 0.000 2.752 108 T HA 0.400 4.750 4.350 0.001 0.000 0.295 108 T C -0.183 174.560 174.700 0.072 0.000 0.923 108 T CA -0.405 61.703 62.100 0.013 0.000 1.112 108 T CB -0.200 68.656 68.868 -0.020 0.000 0.884 108 T HN 0.300 nan 8.240 nan 0.000 0.525 109 V N 5.651 125.648 119.914 0.138 0.000 2.417 109 V HA 0.538 4.659 4.120 0.001 0.000 0.291 109 V C 0.617 176.789 176.094 0.130 0.000 1.024 109 V CA -0.818 61.581 62.300 0.166 0.000 0.861 109 V CB 1.602 33.608 31.823 0.305 0.000 0.985 109 V HN 0.992 nan 8.190 nan 0.000 0.436 110 T N 4.855 119.463 114.554 0.091 0.000 2.786 110 T HA 0.561 4.911 4.350 0.001 0.000 0.283 110 T C -0.770 174.003 174.700 0.122 0.000 0.992 110 T CA -0.355 61.802 62.100 0.096 0.000 0.954 110 T CB 1.037 69.929 68.868 0.040 0.000 0.934 110 T HN 0.365 nan 8.240 nan 0.000 0.440 111 V N 5.308 125.305 119.914 0.137 0.000 2.348 111 V HA 0.733 4.853 4.120 0.001 0.000 0.270 111 V C 0.266 176.452 176.094 0.154 0.000 1.037 111 V CA -0.409 61.967 62.300 0.127 0.000 0.872 111 V CB 0.623 32.509 31.823 0.104 0.000 1.002 111 V HN 0.972 nan 8.190 nan 0.000 0.464 112 S N 3.171 118.972 115.700 0.169 0.000 2.578 112 S HA 0.353 4.823 4.470 0.001 0.000 0.272 112 S C 0.493 175.168 174.600 0.126 0.000 1.145 112 S CA -0.038 58.267 58.200 0.176 0.000 0.835 112 S CB 2.094 65.496 63.200 0.337 0.000 1.104 112 S HN 0.489 nan 8.310 nan 0.000 0.458 113 S N 1.325 117.056 115.700 0.051 0.000 2.528 113 S HA 0.363 4.833 4.470 0.001 0.000 0.219 113 S C 0.964 175.549 174.600 -0.024 0.000 0.985 113 S CA 0.366 58.575 58.200 0.015 0.000 0.914 113 S CB -0.233 62.960 63.200 -0.012 0.000 0.776 113 S HN 1.050 nan 8.310 nan 0.000 0.526 114 A N 1.914 124.667 122.820 -0.111 0.000 2.483 114 A HA 0.467 4.788 4.320 0.001 0.000 0.238 114 A C 0.511 178.055 177.584 -0.066 0.000 1.070 114 A CA -0.160 51.690 52.037 -0.311 0.000 0.770 114 A CB 0.182 18.539 19.000 -1.072 0.000 1.008 114 A HN 0.268 nan 8.150 nan 0.000 0.497 115 S N 0.533 116.207 115.700 -0.044 0.000 2.610 115 S HA 0.391 4.861 4.470 0.001 0.000 0.273 115 S C 0.528 175.291 174.600 0.273 0.000 1.274 115 S CA -0.396 57.869 58.200 0.108 0.000 1.023 115 S CB 0.875 64.108 63.200 0.056 0.000 0.962 115 S HN 0.775 nan 8.310 nan 0.000 0.523 116 T N 3.089 117.818 114.554 0.291 0.000 2.930 116 T HA 0.269 4.620 4.350 0.001 0.000 0.306 116 T C 0.048 174.919 174.700 0.284 0.000 1.045 116 T CA 0.081 62.386 62.100 0.342 0.000 1.134 116 T CB 0.122 69.121 68.868 0.219 0.000 0.961 116 T HN 0.504 nan 8.240 nan 0.000 0.545 117 K N 1.526 122.134 120.400 0.346 0.000 2.616 117 K HA 0.465 4.786 4.320 0.001 0.000 0.255 117 K C 0.065 176.793 176.600 0.213 0.000 0.995 117 K CA -0.621 55.811 56.287 0.242 0.000 0.860 117 K CB 1.147 33.764 32.500 0.195 0.000 1.264 117 K HN 0.773 nan 8.250 nan 0.000 0.451 118 G N 4.053 112.953 108.800 0.166 0.000 2.594 118 G HA2 0.272 4.232 3.960 0.001 0.000 0.243 118 G HA3 0.272 4.232 3.960 0.001 0.000 0.243 118 G C -2.334 172.559 174.900 -0.011 0.000 1.229 118 G CA -0.761 44.387 45.100 0.079 0.000 0.843 118 G HN 0.454 nan 8.290 nan 0.000 0.578 119 P HA 0.334 nan 4.420 nan 0.000 0.280 119 P C -0.611 176.627 177.300 -0.103 0.000 1.272 119 P CA -0.511 62.562 63.100 -0.045 0.000 0.819 119 P CB 1.764 33.406 31.700 -0.097 0.000 1.122 120 S N -0.273 115.330 115.700 -0.162 0.000 2.509 120 S HA 0.424 4.895 4.470 0.001 0.000 0.297 120 S C -0.287 173.965 174.600 -0.581 0.000 1.118 120 S CA -0.602 57.361 58.200 -0.395 0.000 1.074 120 S CB 0.933 63.843 63.200 -0.483 0.000 1.038 120 S HN 0.193 nan 8.310 nan 0.000 0.498 121 V N 4.154 123.714 119.914 -0.590 0.000 2.334 121 V HA 0.468 4.589 4.120 0.001 0.000 0.281 121 V C -0.987 174.835 176.094 -0.454 0.000 1.016 121 V CA -0.484 61.565 62.300 -0.418 0.000 0.832 121 V CB 0.116 31.811 31.823 -0.214 0.000 0.999 121 V HN 0.771 nan 8.190 nan 0.000 0.439 122 F N 6.398 126.377 119.950 0.048 0.000 2.443 122 F HA 0.572 5.099 4.527 0.001 0.000 0.335 122 F C -1.930 173.913 175.800 0.071 0.000 1.104 122 F CA -2.666 55.367 58.000 0.053 0.000 1.013 122 F CB 2.156 41.186 39.000 0.051 0.000 1.136 122 F HN 0.298 nan 8.300 nan 0.000 0.470 123 P HA 0.152 nan 4.420 nan 0.000 0.275 123 P C -0.814 176.597 177.300 0.186 0.000 1.227 123 P CA -0.140 63.081 63.100 0.203 0.000 0.781 123 P CB 1.476 33.277 31.700 0.168 0.000 0.906 124 L N 2.199 123.530 121.223 0.180 0.000 2.504 124 L HA 0.374 4.715 4.340 0.001 0.000 0.249 124 L C 0.874 177.805 176.870 0.102 0.000 1.120 124 L CA -0.848 54.073 54.840 0.135 0.000 0.997 124 L CB 0.448 42.596 42.059 0.149 0.000 1.349 124 L HN 0.396 nan 8.230 nan 0.000 0.439 125 A N 3.849 126.721 122.820 0.086 0.000 2.561 125 A HA 0.331 4.651 4.320 0.001 0.000 0.234 125 A C -2.141 175.461 177.584 0.030 0.000 1.055 125 A CA -0.509 51.565 52.037 0.063 0.000 0.756 125 A CB -0.409 18.627 19.000 0.059 0.000 0.986 125 A HN 0.328 nan 8.150 nan 0.000 0.505 126 P HA 0.396 nan 4.420 nan 0.000 0.288 126 P C -0.473 176.827 177.300 -0.001 0.000 1.267 126 P CA -0.052 63.038 63.100 -0.017 0.000 0.815 126 P CB 1.499 33.164 31.700 -0.058 0.000 0.989 127 S N 0.436 116.133 115.700 -0.004 0.000 2.724 127 S HA 0.258 4.728 4.470 0.001 0.000 0.278 127 S C 1.079 175.678 174.600 -0.002 0.000 1.190 127 S CA -0.480 57.721 58.200 0.002 0.000 0.860 127 S CB 0.144 63.349 63.200 0.008 0.000 1.206 127 S HN 0.192 nan 8.310 nan 0.000 0.507 128 S N 1.256 116.956 115.700 0.001 0.000 2.402 128 S HA -0.092 4.379 4.470 0.001 0.000 0.233 128 S C 1.408 176.006 174.600 -0.003 0.000 1.030 128 S CA 1.296 59.495 58.200 -0.001 0.000 1.003 128 S CB -0.419 62.782 63.200 0.001 0.000 0.813 128 S HN 0.598 nan 8.310 nan 0.000 0.477 129 K N 1.628 122.027 120.400 -0.002 0.000 2.418 129 K HA 0.165 4.485 4.320 0.001 0.000 0.195 129 K C 1.052 177.650 176.600 -0.004 0.000 1.035 129 K CA 0.235 56.520 56.287 -0.003 0.000 1.003 129 K CB -0.224 32.275 32.500 -0.001 0.000 0.793 129 K HN 0.551 nan 8.250 nan 0.000 0.494 134 S N 0.812 116.505 115.700 -0.012 0.000 2.649 134 S HA 0.778 5.248 4.470 0.001 0.000 0.274 134 S C 0.541 175.136 174.600 -0.008 0.000 1.176 134 S CA 0.219 58.414 58.200 -0.008 0.000 0.988 134 S CB 1.412 64.608 63.200 -0.007 0.000 1.071 134 S HN 2.107 nan 8.310 nan 0.000 0.478 135 G N 2.853 111.650 108.800 -0.006 0.000 2.543 135 G HA2 -0.080 3.880 3.960 0.001 0.000 0.286 135 G HA3 -0.080 3.880 3.960 0.001 0.000 0.286 135 G C 0.697 175.594 174.900 -0.006 0.000 1.153 135 G CA 0.266 45.363 45.100 -0.005 0.000 0.968 135 G HN 2.023 nan 8.290 nan 0.000 0.544 136 G N -0.233 108.564 108.800 -0.006 0.000 3.277 136 G HA2 0.488 4.449 3.960 0.001 0.000 0.243 136 G HA3 0.488 4.449 3.960 0.001 0.000 0.243 136 G C 0.384 175.276 174.900 -0.012 0.000 1.107 136 G CA 1.371 46.467 45.100 -0.006 0.000 0.771 136 G HN 0.964 nan 8.290 nan 0.000 0.544 137 T N 1.222 115.765 114.554 -0.017 0.000 2.795 137 T HA 0.654 5.005 4.350 0.001 0.000 0.282 137 T C -0.152 174.524 174.700 -0.039 0.000 0.980 137 T CA -0.148 61.934 62.100 -0.030 0.000 1.012 137 T CB 1.903 70.755 68.868 -0.026 0.000 0.936 137 T HN 0.263 nan 8.240 nan 0.000 0.457 138 A N 2.256 125.038 122.820 -0.063 0.000 2.342 138 A HA 0.866 5.186 4.320 0.001 0.000 0.323 138 A C -0.157 177.358 177.584 -0.114 0.000 1.125 138 A CA -0.873 51.119 52.037 -0.076 0.000 0.785 138 A CB 0.938 19.890 19.000 -0.081 0.000 1.221 138 A HN 1.015 nan 8.150 nan 0.000 0.463 139 A N 1.648 124.414 122.820 -0.091 0.000 2.324 139 A HA 0.826 5.147 4.320 0.001 0.000 0.330 139 A C -0.599 176.916 177.584 -0.114 0.000 1.165 139 A CA -0.397 51.578 52.037 -0.102 0.000 0.813 139 A CB 0.462 19.436 19.000 -0.043 0.000 1.197 139 A HN 2.013 nan 8.150 nan 0.000 0.484 140 L N -0.731 120.393 121.223 -0.165 0.000 2.568 140 L HA 1.063 5.403 4.340 0.001 0.000 0.257 140 L C -0.086 176.722 176.870 -0.103 0.000 1.024 140 L CA 0.133 54.895 54.840 -0.130 0.000 0.854 140 L CB 1.318 43.250 42.059 -0.211 0.000 1.460 140 L HN 1.368 nan 8.230 nan 0.000 0.409 141 G N -1.184 107.671 108.800 0.091 0.000 2.494 141 G HA2 0.593 4.554 3.960 0.001 0.000 0.308 141 G HA3 0.593 4.554 3.960 0.001 0.000 0.308 141 G C -1.950 173.221 174.900 0.451 0.000 1.263 141 G CA -0.193 45.097 45.100 0.317 0.000 0.840 141 G HN 0.847 nan 8.290 nan 0.000 0.479 142 c N -0.658 118.203 118.600 0.436 0.000 2.698 142 c HA 0.716 5.287 4.570 0.001 0.000 0.309 142 c C -0.848 173.375 174.090 0.221 0.000 1.186 142 c CA -0.545 55.944 56.329 0.267 0.000 1.474 142 c CB 0.955 43.539 42.510 0.123 0.000 2.020 142 c HN 0.781 nan 8.230 nan 0.000 0.474 143 L N 4.078 125.420 121.223 0.198 0.000 2.276 143 L HA 0.669 5.009 4.340 0.001 0.000 0.286 143 L C -0.616 176.341 176.870 0.145 0.000 1.024 143 L CA 0.104 55.067 54.840 0.206 0.000 0.826 143 L CB 1.172 43.391 42.059 0.265 0.000 1.211 143 L HN 0.515 nan 8.230 nan 0.000 0.422 144 V N 5.878 125.874 119.914 0.137 0.000 2.288 144 V HA 0.390 4.510 4.120 0.001 0.000 0.266 144 V C 0.207 176.429 176.094 0.213 0.000 1.048 144 V CA -0.549 61.808 62.300 0.096 0.000 0.842 144 V CB 0.540 32.406 31.823 0.072 0.000 1.064 144 V HN 0.731 nan 8.190 nan 0.000 0.472 145 K N 3.128 123.620 120.400 0.153 0.000 2.203 145 K HA 0.421 4.742 4.320 0.001 0.000 0.251 145 K C -0.703 175.998 176.600 0.168 0.000 0.944 145 K CA -0.550 55.854 56.287 0.195 0.000 0.829 145 K CB 1.012 33.674 32.500 0.269 0.000 1.125 145 K HN 0.647 nan 8.250 nan 0.000 0.430 146 D N 2.424 122.892 120.400 0.114 0.000 3.187 146 D HA -0.217 4.423 4.640 0.001 0.000 0.244 146 D C -1.243 175.138 176.300 0.135 0.000 1.114 146 D CA 1.226 55.271 54.000 0.076 0.000 0.920 146 D CB -1.277 39.577 40.800 0.089 0.000 0.970 146 D HN 0.513 nan 8.370 nan 0.000 0.418 147 Y N -1.084 119.259 120.300 0.071 0.000 2.609 147 Y HA 0.831 5.381 4.550 0.001 0.000 0.342 147 Y C -1.375 174.677 175.900 0.254 0.000 1.058 147 Y CA -1.821 56.285 58.100 0.010 0.000 1.055 147 Y CB 1.617 39.911 38.460 -0.277 0.000 1.292 147 Y HN 0.011 nan 8.280 nan 0.000 0.476 148 F N 2.859 123.010 119.950 0.335 0.000 2.669 148 F HA 0.621 5.149 4.527 0.001 0.000 0.315 148 F C -3.089 172.972 175.800 0.434 0.000 1.109 148 F CA -1.653 56.578 58.000 0.385 0.000 1.028 148 F CB 2.226 41.353 39.000 0.212 0.000 1.287 148 F HN 0.489 nan 8.300 nan 0.000 0.452 149 P HA 0.272 nan 4.420 nan 0.000 0.321 149 P C -0.975 176.267 177.300 -0.097 0.000 1.304 149 P CA -0.224 62.328 63.100 -0.912 0.000 0.759 149 P CB 1.290 32.404 31.700 -0.978 0.000 1.385 150 E N 0.120 120.174 120.200 -0.244 0.000 2.371 150 E HA 0.275 4.626 4.350 0.001 0.000 0.257 150 E C -1.794 174.769 176.600 -0.062 0.000 1.134 150 E CA -1.004 55.331 56.400 -0.109 0.000 0.919 150 E CB 0.011 29.547 29.700 -0.274 0.000 1.025 150 E HN 0.433 nan 8.360 nan 0.000 0.438 151 P HA 0.410 nan 4.420 nan 0.000 0.291 151 P C -1.032 176.253 177.300 -0.025 0.000 1.304 151 P CA -0.645 62.444 63.100 -0.018 0.000 0.929 151 P CB 1.699 33.377 31.700 -0.036 0.000 1.317 152 V N 0.053 119.911 119.914 -0.094 0.000 2.823 152 V HA 0.580 4.700 4.120 0.001 0.000 0.312 152 V C 0.153 176.190 176.094 -0.094 0.000 1.072 152 V CA -0.328 61.866 62.300 -0.177 0.000 0.937 152 V CB 2.105 33.655 31.823 -0.455 0.000 1.013 152 V HN 0.890 nan 8.190 nan 0.000 0.430 153 T N 1.327 115.828 114.554 -0.089 0.000 2.887 153 T HA 0.901 5.252 4.350 0.001 0.000 0.288 153 T C -0.832 173.818 174.700 -0.083 0.000 1.021 153 T CA -0.602 61.462 62.100 -0.060 0.000 1.000 153 T CB 1.873 70.711 68.868 -0.049 0.000 1.034 153 T HN 0.389 nan 8.240 nan 0.000 0.467 163 S N -0.259 115.459 115.700 0.030 0.000 3.420 163 S HA -0.204 4.266 4.470 0.001 0.000 0.367 163 S C 1.370 175.985 174.600 0.025 0.000 1.063 163 S CA 1.923 60.129 58.200 0.009 0.000 1.073 163 S CB -1.186 62.016 63.200 0.002 0.000 0.905 163 S HN 1.110 nan 8.310 nan 0.000 0.485 164 G N -0.690 108.142 108.800 0.054 0.000 2.232 164 G HA2 -0.123 3.837 3.960 0.001 0.000 0.226 164 G HA3 -0.123 3.837 3.960 0.001 0.000 0.226 164 G C 0.927 175.868 174.900 0.069 0.000 0.996 164 G CA 0.854 45.989 45.100 0.058 0.000 0.626 164 G HN 1.532 nan 8.290 nan 0.000 0.509 165 A N -0.529 122.333 122.820 0.070 0.000 1.902 165 A HA 0.432 4.752 4.320 0.001 0.000 0.217 165 A C 1.346 178.977 177.584 0.079 0.000 1.181 165 A CA 1.848 53.921 52.037 0.060 0.000 0.623 165 A CB -0.096 18.931 19.000 0.046 0.000 0.818 165 A HN 1.370 nan 8.150 nan 0.000 0.443 166 L N 0.624 121.927 121.223 0.134 0.000 2.265 166 L HA 0.497 4.838 4.340 0.001 0.000 0.289 166 L C 0.822 177.772 176.870 0.133 0.000 1.033 166 L CA 1.030 55.952 54.840 0.138 0.000 0.814 166 L CB 1.489 43.673 42.059 0.207 0.000 1.203 166 L HN 0.290 nan 8.230 nan 0.000 0.423 167 T N -1.125 113.465 114.554 0.060 0.000 3.046 167 T HA 0.194 4.545 4.350 0.001 0.000 0.270 167 T C 0.646 175.327 174.700 -0.031 0.000 0.920 167 T CA 0.092 62.214 62.100 0.037 0.000 0.874 167 T CB -0.090 68.799 68.868 0.034 0.000 1.214 167 T HN 0.430 nan 8.240 nan 0.000 0.536 168 S N 1.184 116.861 115.700 -0.038 0.000 2.528 168 S HA 0.580 5.050 4.470 0.001 0.000 0.277 168 S C 0.978 175.511 174.600 -0.112 0.000 1.297 168 S CA 0.815 58.975 58.200 -0.067 0.000 1.052 168 S CB -0.295 62.881 63.200 -0.039 0.000 0.917 168 S HN 1.369 nan 8.310 nan 0.000 0.492 172 H N 2.200 121.199 119.070 -0.118 0.000 2.970 172 H HA 0.462 5.019 4.556 0.001 0.000 0.315 172 H C -0.680 174.478 175.328 -0.284 0.000 0.992 172 H CA -0.310 55.574 56.048 -0.273 0.000 1.363 172 H CB 2.175 31.681 29.762 -0.426 0.000 1.532 172 H HN 0.575 nan 8.280 nan 0.000 0.514 173 T N 5.391 119.893 114.554 -0.086 0.000 2.770 173 T HA 0.268 4.618 4.350 0.001 0.000 0.297 173 T C 0.431 175.110 174.700 -0.036 0.000 0.997 173 T CA -0.458 61.660 62.100 0.030 0.000 0.949 173 T CB -0.102 68.822 68.868 0.094 0.000 0.941 173 T HN 0.174 nan 8.240 nan 0.000 0.457 174 F N 3.503 123.536 119.950 0.138 0.000 2.406 174 F HA 0.363 4.891 4.527 0.001 0.000 0.327 174 F C -1.613 174.248 175.800 0.102 0.000 1.153 174 F CA -2.281 55.785 58.000 0.109 0.000 1.218 174 F CB -0.128 38.928 39.000 0.093 0.000 1.215 174 F HN 0.316 nan 8.300 nan 0.000 0.570 175 P HA 0.186 nan 4.420 nan 0.000 0.271 175 P C -0.981 176.439 177.300 0.200 0.000 1.216 175 P CA -0.262 62.952 63.100 0.190 0.000 0.771 175 P CB 0.583 32.377 31.700 0.157 0.000 0.864 176 A N 3.189 126.112 122.820 0.173 0.000 2.445 176 A HA 0.402 4.723 4.320 0.001 0.000 0.242 176 A C 0.324 178.036 177.584 0.213 0.000 1.075 176 A CA -0.217 51.936 52.037 0.193 0.000 0.777 176 A CB -0.177 18.922 19.000 0.164 0.000 1.013 176 A HN 0.478 nan 8.150 nan 0.000 0.493 177 V N 0.822 120.854 119.914 0.197 0.000 2.612 177 V HA 0.709 4.830 4.120 0.001 0.000 0.301 177 V C -0.248 175.930 176.094 0.141 0.000 1.046 177 V CA -1.049 61.344 62.300 0.155 0.000 0.946 177 V CB 1.312 33.178 31.823 0.072 0.000 1.003 177 V HN 0.839 nan 8.190 nan 0.000 0.459 178 L N 3.786 125.031 121.223 0.037 0.000 2.257 178 L HA 0.517 4.858 4.340 0.001 0.000 0.290 178 L C 0.253 177.030 176.870 -0.156 0.000 1.044 178 L CA 0.314 55.013 54.840 -0.234 0.000 0.810 178 L CB 0.871 42.765 42.059 -0.275 0.000 1.193 178 L HN 0.912 nan 8.230 nan 0.000 0.425 179 Q N 2.053 121.747 119.800 -0.177 0.000 2.317 179 Q HA 0.424 4.764 4.340 0.001 0.000 0.229 179 Q C 0.564 176.494 176.000 -0.116 0.000 0.984 179 Q CA -0.317 55.420 55.803 -0.110 0.000 0.911 179 Q CB 0.811 29.497 28.738 -0.086 0.000 1.217 179 Q HN 0.843 nan 8.270 nan 0.000 0.501 183 G N 1.600 110.291 108.800 -0.182 0.000 2.179 183 G HA2 -0.219 3.742 3.960 0.001 0.000 0.260 183 G HA3 -0.219 3.742 3.960 0.001 0.000 0.260 183 G C -0.074 174.637 174.900 -0.315 0.000 0.977 183 G CA 0.429 45.376 45.100 -0.254 0.000 0.641 183 G HN 0.735 nan 8.290 nan 0.000 0.533 184 L N -0.107 120.972 121.223 -0.240 0.000 2.360 184 L HA 0.656 4.996 4.340 0.001 0.000 0.271 184 L C 0.738 177.415 176.870 -0.321 0.000 1.057 184 L CA -1.367 53.366 54.840 -0.178 0.000 0.803 184 L CB 0.780 42.796 42.059 -0.071 0.000 1.207 184 L HN 0.097 nan 8.230 nan 0.000 0.445 185 Y N 0.261 120.392 120.300 -0.282 0.000 2.326 185 Y HA 0.412 4.963 4.550 0.001 0.000 0.324 185 Y C 0.592 176.178 175.900 -0.523 0.000 1.291 185 Y CA 0.094 57.898 58.100 -0.493 0.000 1.348 185 Y CB 1.712 39.647 38.460 -0.874 0.000 1.294 185 Y HN 0.477 nan 8.280 nan 0.000 0.525 186 S N 1.926 117.569 115.700 -0.096 0.000 2.533 186 S HA 0.738 5.208 4.470 0.001 0.000 0.271 186 S C -1.865 172.833 174.600 0.164 0.000 1.143 186 S CA -0.723 57.507 58.200 0.051 0.000 0.891 186 S CB 0.909 64.143 63.200 0.058 0.000 1.105 186 S HN 0.682 nan 8.310 nan 0.000 0.468 187 L N 2.760 124.134 121.223 0.251 0.000 2.540 187 L HA 0.888 5.229 4.340 0.001 0.000 0.256 187 L C -1.456 175.556 176.870 0.236 0.000 1.001 187 L CA -0.410 54.585 54.840 0.258 0.000 0.843 187 L CB 2.006 44.264 42.059 0.331 0.000 1.436 187 L HN 0.808 nan 8.230 nan 0.000 0.410 188 S N 1.055 116.915 115.700 0.266 0.000 2.548 188 S HA 0.740 5.210 4.470 0.001 0.000 0.286 188 S C -0.936 173.912 174.600 0.414 0.000 1.098 188 S CA -0.645 57.726 58.200 0.286 0.000 0.930 188 S CB 1.795 65.116 63.200 0.202 0.000 1.070 188 S HN 0.704 nan 8.310 nan 0.000 0.480 189 S N 1.214 117.146 115.700 0.387 0.000 2.647 189 S HA 0.716 5.186 4.470 0.001 0.000 0.300 189 S C -0.582 174.316 174.600 0.496 0.000 1.129 189 S CA -0.465 57.999 58.200 0.441 0.000 1.029 189 S CB 0.489 63.943 63.200 0.423 0.000 1.007 189 S HN 1.590 nan 8.310 nan 0.000 0.484 190 V N 2.511 122.636 119.914 0.352 0.000 3.074 190 V HA 1.020 5.140 4.120 0.001 0.000 0.314 190 V C -0.692 175.342 176.094 -0.099 0.000 1.117 190 V CA -0.699 61.689 62.300 0.147 0.000 1.014 190 V CB 1.563 33.507 31.823 0.201 0.000 1.057 190 V HN 0.758 nan 8.190 nan 0.000 0.438 191 V N 1.883 121.600 119.914 -0.328 0.000 2.932 191 V HA 0.772 4.892 4.120 0.001 0.000 0.307 191 V C -0.257 175.650 176.094 -0.313 0.000 1.147 191 V CA 0.421 62.479 62.300 -0.404 0.000 0.951 191 V CB 2.722 34.080 31.823 -0.775 0.000 1.031 191 V HN 1.397 nan 8.190 nan 0.000 0.426 192 T N 3.707 118.139 114.554 -0.203 0.000 2.749 192 T HA 0.744 5.094 4.350 0.001 0.000 0.287 192 T C -0.431 174.164 174.700 -0.174 0.000 0.970 192 T CA -0.385 61.620 62.100 -0.159 0.000 0.980 192 T CB 1.080 69.905 68.868 -0.072 0.000 0.924 192 T HN 1.473 nan 8.240 nan 0.000 0.456 193 V N -0.219 119.574 119.914 -0.202 0.000 2.876 193 V HA 0.709 4.830 4.120 0.001 0.000 0.312 193 V C -3.153 172.892 176.094 -0.083 0.000 1.085 193 V CA -3.426 58.784 62.300 -0.149 0.000 0.945 193 V CB 1.556 33.229 31.823 -0.250 0.000 1.017 193 V HN 0.528 nan 8.190 nan 0.000 0.428 194 P HA -0.043 nan 4.420 nan 0.000 0.259 194 P C 1.122 178.423 177.300 0.001 0.000 1.155 194 P CA 1.053 64.153 63.100 0.000 0.000 0.759 194 P CB 0.625 32.340 31.700 0.026 0.000 0.753 195 S N 3.079 118.774 115.700 -0.008 0.000 2.370 195 S HA -0.174 4.297 4.470 0.001 0.000 0.226 195 S C 1.929 176.539 174.600 0.017 0.000 1.033 195 S CA 2.036 60.232 58.200 -0.005 0.000 1.011 195 S CB -0.585 62.611 63.200 -0.007 0.000 0.852 195 S HN 0.612 nan 8.310 nan 0.000 0.457 196 S N 1.253 116.966 115.700 0.022 0.000 2.383 196 S HA -0.060 4.410 4.470 0.001 0.000 0.227 196 S C 1.633 176.262 174.600 0.049 0.000 1.026 196 S CA 1.117 59.334 58.200 0.030 0.000 0.981 196 S CB -0.942 62.272 63.200 0.023 0.000 0.818 196 S HN 0.680 nan 8.310 nan 0.000 0.472 197 S N 1.059 116.799 115.700 0.066 0.000 3.048 197 S HA 0.275 4.746 4.470 0.001 0.000 0.254 197 S C 0.689 175.396 174.600 0.179 0.000 1.084 197 S CA -0.253 58.010 58.200 0.105 0.000 1.195 197 S CB -0.928 62.346 63.200 0.124 0.000 0.870 197 S HN 0.559 nan 8.310 nan 0.000 0.483 198 L N -0.025 121.275 121.223 0.130 0.000 2.959 198 L HA 0.420 4.760 4.340 0.001 0.000 0.259 198 L C 1.601 178.535 176.870 0.107 0.000 1.185 198 L CA 0.213 55.146 54.840 0.156 0.000 0.998 198 L CB 0.328 42.438 42.059 0.086 0.000 1.337 198 L HN 0.608 nan 8.230 nan 0.000 0.555 199 G N -1.236 107.611 108.800 0.079 0.000 3.040 199 G HA2 0.142 4.102 3.960 0.001 0.000 0.214 199 G HA3 0.142 4.102 3.960 0.001 0.000 0.214 199 G C 0.377 175.298 174.900 0.035 0.000 1.093 199 G CA 0.181 45.312 45.100 0.050 0.000 0.931 199 G HN 0.106 nan 8.290 nan 0.000 0.632 206 Y N 2.158 122.529 120.300 0.117 0.000 2.338 206 Y HA 0.758 5.309 4.550 0.001 0.000 0.333 206 Y C -0.061 175.999 175.900 0.268 0.000 0.968 206 Y CA -0.977 57.246 58.100 0.206 0.000 1.123 206 Y CB 1.307 39.871 38.460 0.174 0.000 1.165 206 Y HN 0.456 nan 8.280 nan 0.000 0.452 207 I N 3.681 124.496 120.570 0.409 0.000 2.533 207 I HA 0.428 4.599 4.170 0.001 0.000 0.290 207 I C -0.719 175.370 176.117 -0.046 0.000 1.056 207 I CA -0.936 60.477 61.300 0.189 0.000 1.057 207 I CB 1.633 39.673 38.000 0.068 0.000 1.240 207 I HN 0.672 nan 8.210 nan 0.000 0.423 208 c N 2.633 120.972 118.600 -0.434 0.000 2.350 208 c HA 0.638 5.209 4.570 0.001 0.000 0.348 208 c C -0.300 173.491 174.090 -0.498 0.000 1.260 208 c CA -0.809 54.900 56.329 -1.034 0.000 1.966 208 c CB -0.163 41.502 42.510 -1.407 0.000 2.380 208 c HN 0.812 nan 8.230 nan 0.000 0.535 209 N N 1.839 120.271 118.700 -0.447 0.000 2.476 209 N HA 0.551 5.291 4.740 0.001 0.000 0.257 209 N C -0.953 174.414 175.510 -0.239 0.000 0.970 209 N CA -0.463 52.435 53.050 -0.252 0.000 0.938 209 N CB 1.688 40.073 38.487 -0.169 0.000 1.144 209 N HN 0.633 nan 8.380 nan 0.000 0.500 210 V N 2.075 121.871 119.914 -0.196 0.000 2.472 210 V HA 0.386 4.507 4.120 0.001 0.000 0.290 210 V C -0.122 175.900 176.094 -0.120 0.000 1.037 210 V CA -0.758 61.442 62.300 -0.167 0.000 0.908 210 V CB 1.368 33.090 31.823 -0.168 0.000 0.985 210 V HN 0.767 nan 8.190 nan 0.000 0.454 211 N N 1.917 120.554 118.700 -0.105 0.000 2.461 211 N HA 0.331 5.071 4.740 0.001 0.000 0.284 211 N C -1.087 174.394 175.510 -0.050 0.000 1.049 211 N CA -0.552 52.454 53.050 -0.072 0.000 0.889 211 N CB 0.853 39.297 38.487 -0.072 0.000 1.365 211 N HN 0.909 nan 8.380 nan 0.000 0.499 212 H N 3.705 122.684 119.070 -0.151 0.000 2.530 212 H HA 0.111 4.667 4.556 0.001 0.000 0.246 212 H C 0.512 175.779 175.328 -0.101 0.000 1.346 212 H CA -0.446 55.499 56.048 -0.171 0.000 1.424 212 H CB 0.979 30.611 29.762 -0.217 0.000 1.445 212 H HN 0.560 nan 8.280 nan 0.000 0.511 213 K N 3.943 124.168 120.400 -0.291 0.000 2.059 213 K HA -0.090 4.230 4.320 0.001 0.000 0.212 213 K C -1.103 175.303 176.600 -0.323 0.000 1.050 213 K CA 1.629 57.768 56.287 -0.246 0.000 0.927 213 K CB -0.941 31.462 32.500 -0.162 0.000 0.714 213 K HN 0.439 nan 8.250 nan 0.000 0.447 214 P HA -0.164 nan 4.420 nan 0.000 0.218 214 P C 0.586 177.747 177.300 -0.231 0.000 1.147 214 P CA 1.936 64.822 63.100 -0.358 0.000 0.827 214 P CB -0.035 31.423 31.700 -0.404 0.000 0.778 215 S N -3.857 111.677 115.700 -0.276 0.000 2.650 215 S HA 0.145 4.616 4.470 0.001 0.000 0.240 215 S C 0.346 174.941 174.600 -0.009 0.000 1.007 215 S CA -0.485 57.709 58.200 -0.010 0.000 0.984 215 S CB -0.852 62.471 63.200 0.206 0.000 0.910 215 S HN -0.027 nan 8.310 nan 0.000 0.509 216 N N 1.706 120.364 118.700 -0.071 0.000 2.696 216 N HA -0.113 4.628 4.740 0.001 0.000 0.256 216 N C -1.145 174.359 175.510 -0.010 0.000 1.031 216 N CA 1.333 54.358 53.050 -0.042 0.000 0.730 216 N CB -1.640 36.832 38.487 -0.025 0.000 0.894 216 N HN 0.556 nan 8.380 nan 0.000 0.544 217 T N 1.256 115.813 114.554 0.004 0.000 2.812 217 T HA 0.445 4.796 4.350 0.001 0.000 0.282 217 T C 0.246 174.941 174.700 -0.010 0.000 0.990 217 T CA -0.609 61.503 62.100 0.020 0.000 0.960 217 T CB 2.027 70.937 68.868 0.070 0.000 0.948 217 T HN 0.031 nan 8.240 nan 0.000 0.438 218 K N 2.516 122.900 120.400 -0.026 0.000 2.463 218 K HA 0.699 5.019 4.320 0.001 0.000 0.255 218 K C -1.323 175.245 176.600 -0.053 0.000 0.942 218 K CA -0.787 55.473 56.287 -0.044 0.000 0.814 218 K CB 2.427 34.902 32.500 -0.041 0.000 1.122 218 K HN 0.280 nan 8.250 nan 0.000 0.425 219 V N 2.033 121.902 119.914 -0.075 0.000 2.735 219 V HA 0.340 4.460 4.120 0.001 0.000 0.310 219 V C -0.984 175.052 176.094 -0.097 0.000 1.061 219 V CA -0.881 61.370 62.300 -0.081 0.000 0.913 219 V CB 2.243 34.008 31.823 -0.097 0.000 1.005 219 V HN 0.716 nan 8.190 nan 0.000 0.428 220 D N 3.170 123.523 120.400 -0.079 0.000 2.469 220 D HA 0.356 4.997 4.640 0.001 0.000 0.251 220 D C -0.681 175.584 176.300 -0.058 0.000 1.173 220 D CA -0.548 53.403 54.000 -0.081 0.000 0.882 220 D CB 2.255 43.021 40.800 -0.056 0.000 1.129 220 D HN 0.374 nan 8.370 nan 0.000 0.549 221 K N 2.019 122.376 120.400 -0.072 0.000 2.339 221 K HA 0.207 4.528 4.320 0.001 0.000 0.264 221 K C -0.473 176.144 176.600 0.029 0.000 0.986 221 K CA -0.698 55.577 56.287 -0.020 0.000 0.866 221 K CB 1.058 33.543 32.500 -0.025 0.000 1.103 221 K HN 0.054 nan 8.250 nan 0.000 0.441 222 K N 3.784 124.221 120.400 0.062 0.000 2.297 222 K HA 0.214 4.535 4.320 0.001 0.000 0.286 222 K C -0.967 175.725 176.600 0.153 0.000 1.053 222 K CA -0.556 55.798 56.287 0.113 0.000 0.940 222 K CB 0.691 33.243 32.500 0.086 0.000 1.019 222 K HN 0.392 nan 8.250 nan 0.000 0.475 223 V N 5.637 125.692 119.914 0.234 0.000 2.334 223 V HA 0.159 4.280 4.120 0.001 0.000 0.267 223 V C -0.093 176.120 176.094 0.198 0.000 1.040 223 V CA -0.499 61.939 62.300 0.229 0.000 0.866 223 V CB 0.779 32.787 31.823 0.309 0.000 1.019 223 V HN 0.804 nan 8.190 nan 0.000 0.468 224 E N 5.635 125.921 120.200 0.143 0.000 2.248 224 E HA 0.421 4.772 4.350 0.001 0.000 0.272 224 E C -2.477 174.179 176.600 0.093 0.000 1.008 224 E CA -1.914 54.558 56.400 0.120 0.000 0.856 224 E CB 1.459 31.215 29.700 0.094 0.000 1.120 224 E HN 0.427 nan 8.360 nan 0.000 0.397 225 P HA 0.045 nan 4.420 nan 0.000 0.269 225 P C -0.945 176.382 177.300 0.046 0.000 1.215 225 P CA 0.093 63.226 63.100 0.056 0.000 0.780 225 P CB 0.510 32.243 31.700 0.055 0.000 0.898 226 K N 1.089 121.510 120.400 0.034 0.000 2.426 226 K HA 0.352 4.673 4.320 0.001 0.000 0.254 226 K C 0.665 177.278 176.600 0.021 0.000 0.936 226 K CA -0.345 55.959 56.287 0.029 0.000 0.801 226 K CB 0.915 33.432 32.500 0.028 0.000 1.139 226 K HN 0.226 nan 8.250 nan 0.000 0.424 227 S N 1.923 117.635 115.700 0.020 0.000 2.357 227 S HA -0.033 4.437 4.470 0.001 0.000 0.221 227 S C 0.223 174.830 174.600 0.012 0.000 1.031 227 S CA 0.549 58.758 58.200 0.016 0.000 0.982 227 S CB -0.641 62.569 63.200 0.016 0.000 0.853 227 S HN 0.912 nan 8.310 nan 0.000 0.458 228 C N 0.000 119.307 119.300 0.011 0.000 2.653 228 C HA 0.000 4.461 4.460 0.001 0.000 0.325 228 C CA 0.000 59.023 59.018 0.008 0.000 1.963 228 C CB 0.000 27.744 27.740 0.006 0.000 2.134 228 C HN 0.000 nan 8.230 nan 0.000 0.568