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 1x77_1_B DATA FIRST_RESID 7 DATA SEQUENCE IKVLGISGSL RSGSYNSAAL QEAIGLVPPG MSIELADISG IPLYNEDVYA DATA SEQUENCE LGFPPAVERF REQIRAADAL LFATPEYNYS MAGVLKNAID WASRPPEQPF DATA SEQUENCE SGKPAAILGA SAGRFGTARA QYHLRQTLVF LDVHPLNKPE VMISSAQNAF DATA SEQUENCE DAQGRLLDDK ARELIQQQLQ ALQL 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.114 176.117 -0.006 0.000 1.063 7 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 7 I CB 0.000 38.001 38.000 0.001 0.000 1.214 8 K N 5.203 125.597 120.400 -0.010 0.000 2.349 8 K HA 0.453 4.773 4.320 -0.001 0.000 0.289 8 K C -0.379 176.210 176.600 -0.018 0.000 1.064 8 K CA -0.364 55.914 56.287 -0.015 0.000 0.947 8 K CB 1.786 34.275 32.500 -0.019 0.000 1.007 8 K HN 0.243 nan 8.250 nan 0.000 0.478 9 V N 4.505 124.408 119.914 -0.019 0.000 2.417 9 V HA 0.234 4.354 4.120 -0.001 0.000 0.291 9 V C -0.350 175.722 176.094 -0.038 0.000 1.024 9 V CA -1.104 61.180 62.300 -0.026 0.000 0.861 9 V CB 1.573 33.385 31.823 -0.017 0.000 0.985 9 V HN 0.528 nan 8.190 nan 0.000 0.436 10 L N 4.845 126.033 121.223 -0.059 0.000 2.264 10 L HA 0.796 5.135 4.340 -0.001 0.000 0.289 10 L C 0.600 177.407 176.870 -0.106 0.000 1.044 10 L CA 0.317 55.116 54.840 -0.067 0.000 0.807 10 L CB 0.963 42.979 42.059 -0.072 0.000 1.192 10 L HN 0.722 nan 8.230 nan 0.000 0.425 11 G N 6.362 115.118 108.800 -0.072 0.000 2.338 11 G HA2 0.581 4.541 3.960 -0.001 0.000 0.298 11 G HA3 0.581 4.541 3.960 -0.001 0.000 0.298 11 G C -0.746 174.105 174.900 -0.082 0.000 1.140 11 G CA -0.418 44.632 45.100 -0.084 0.000 0.860 11 G HN 0.619 nan 8.290 nan 0.000 0.470 12 I N 1.741 122.232 120.570 -0.133 0.000 2.439 12 I HA 0.241 4.411 4.170 -0.001 0.000 0.283 12 I C 0.201 176.338 176.117 0.033 0.000 1.023 12 I CA -0.595 60.670 61.300 -0.058 0.000 1.100 12 I CB 2.006 39.933 38.000 -0.121 0.000 1.238 12 I HN 0.444 nan 8.210 nan 0.000 0.445 13 S N 3.481 119.193 115.700 0.021 0.000 2.554 13 S HA 0.519 4.988 4.470 -0.001 0.000 0.278 13 S C 0.932 175.548 174.600 0.026 0.000 1.242 13 S CA -0.323 57.893 58.200 0.027 0.000 1.051 13 S CB 1.366 64.562 63.200 -0.007 0.000 0.986 13 S HN 0.816 nan 8.310 nan 0.000 0.502 14 G N 1.899 110.710 108.800 0.017 0.000 3.371 14 G HA2 0.283 4.243 3.960 -0.001 0.000 0.248 14 G HA3 0.283 4.243 3.960 -0.001 0.000 0.248 14 G C 0.041 174.896 174.900 -0.076 0.000 1.161 14 G CA -0.172 44.913 45.100 -0.026 0.000 0.796 14 G HN 0.665 nan 8.290 nan 0.000 0.539 15 S N -0.418 115.256 115.700 -0.042 0.000 2.532 15 S HA 0.505 4.974 4.470 -0.001 0.000 0.299 15 S C 0.883 175.472 174.600 -0.018 0.000 1.105 15 S CA -0.746 57.442 58.200 -0.021 0.000 1.018 15 S CB 1.300 64.491 63.200 -0.015 0.000 1.021 15 S HN 0.053 nan 8.310 nan 0.000 0.483 16 L N 3.679 124.903 121.223 0.000 0.000 2.477 16 L HA 0.264 4.603 4.340 -0.001 0.000 0.220 16 L C 1.451 178.306 176.870 -0.024 0.000 1.106 16 L CA -0.056 54.776 54.840 -0.013 0.000 0.851 16 L CB -0.224 41.835 42.059 -0.000 0.000 0.994 16 L HN 0.654 nan 8.230 nan 0.000 0.462 17 R N 0.707 121.191 120.500 -0.027 0.000 2.570 17 R HA 0.015 4.354 4.340 -0.001 0.000 0.277 17 R C 1.207 177.462 176.300 -0.074 0.000 1.039 17 R CA 0.602 56.671 56.100 -0.051 0.000 1.065 17 R CB 0.488 30.747 30.300 -0.067 0.000 0.964 17 R HN 0.093 nan 8.270 nan 0.000 0.428 18 S N 2.455 118.115 115.700 -0.067 0.000 2.400 18 S HA -0.133 4.337 4.470 -0.001 0.000 0.232 18 S C 1.734 176.277 174.600 -0.095 0.000 1.025 18 S CA 0.827 58.987 58.200 -0.067 0.000 0.993 18 S CB -0.277 62.894 63.200 -0.048 0.000 0.808 18 S HN 0.861 nan 8.310 nan 0.000 0.478 19 G N 0.856 109.575 108.800 -0.135 0.000 2.939 19 G HA2 0.159 4.118 3.960 -0.001 0.000 0.210 19 G HA3 0.159 4.118 3.960 -0.001 0.000 0.210 19 G C 0.311 175.011 174.900 -0.334 0.000 1.160 19 G CA 0.136 45.118 45.100 -0.197 0.000 0.770 19 G HN 0.585 nan 8.290 nan 0.000 0.543 20 S N 0.274 115.805 115.700 -0.282 0.000 3.545 20 S HA -0.159 4.310 4.470 -0.001 0.000 0.421 20 S C 1.328 175.739 174.600 -0.315 0.000 1.160 20 S CA -0.252 57.774 58.200 -0.291 0.000 1.002 20 S CB -0.131 62.984 63.200 -0.140 0.000 0.703 20 S HN 0.353 nan 8.310 nan 0.000 0.505 21 Y N 4.313 124.477 120.300 -0.227 0.000 2.333 21 Y HA -0.075 4.475 4.550 -0.001 0.000 0.290 21 Y C 2.388 178.096 175.900 -0.320 0.000 1.144 21 Y CA 1.038 58.865 58.100 -0.455 0.000 1.228 21 Y CB -0.545 37.730 38.460 -0.308 0.000 0.985 21 Y HN 0.662 nan 8.280 nan 0.000 0.542 22 N N -0.631 118.062 118.700 -0.010 0.000 2.216 22 N HA -0.114 4.625 4.740 -0.001 0.000 0.183 22 N C 1.804 177.309 175.510 -0.009 0.000 1.017 22 N CA 1.333 54.393 53.050 0.018 0.000 0.861 22 N CB -0.129 38.373 38.487 0.024 0.000 0.986 22 N HN 0.262 nan 8.380 nan 0.000 0.428 23 S N 1.044 116.714 115.700 -0.050 0.000 2.387 23 S HA 0.017 4.487 4.470 -0.001 0.000 0.226 23 S C 2.164 176.741 174.600 -0.038 0.000 1.026 23 S CA 0.812 58.988 58.200 -0.041 0.000 0.972 23 S CB -0.090 63.075 63.200 -0.058 0.000 0.814 23 S HN 0.420 nan 8.310 nan 0.000 0.477 24 A N 1.763 124.521 122.820 -0.103 0.000 1.902 24 A HA 0.116 4.435 4.320 -0.001 0.000 0.217 24 A C 2.348 179.979 177.584 0.078 0.000 1.181 24 A CA 1.648 53.623 52.037 -0.104 0.000 0.623 24 A CB -1.033 17.698 19.000 -0.448 0.000 0.818 24 A HN 0.509 nan 8.150 nan 0.000 0.443 25 A N -0.310 122.575 122.820 0.108 0.000 1.930 25 A HA 0.015 4.335 4.320 -0.001 0.000 0.217 25 A C 2.112 179.780 177.584 0.140 0.000 1.175 25 A CA 1.390 53.578 52.037 0.251 0.000 0.627 25 A CB -0.535 18.613 19.000 0.247 0.000 0.815 25 A HN 0.467 nan 8.150 nan 0.000 0.443 26 L N -1.187 120.085 121.223 0.081 0.000 2.217 26 L HA -0.164 4.176 4.340 -0.001 0.000 0.211 26 L C 2.745 179.644 176.870 0.049 0.000 1.107 26 L CA 1.336 56.207 54.840 0.053 0.000 0.783 26 L CB -0.392 41.683 42.059 0.026 0.000 0.919 26 L HN 0.426 nan 8.230 nan 0.000 0.442 27 Q N 0.262 120.096 119.800 0.056 0.000 2.119 27 Q HA -0.182 4.158 4.340 -0.001 0.000 0.201 27 Q C 2.070 178.111 176.000 0.069 0.000 0.972 27 Q CA 1.390 57.225 55.803 0.052 0.000 0.847 27 Q CB 0.120 28.889 28.738 0.050 0.000 0.903 27 Q HN 0.315 nan 8.270 nan 0.000 0.433 28 E N -0.653 119.610 120.200 0.104 0.000 2.216 28 E HA -0.020 4.329 4.350 -0.001 0.000 0.192 28 E C 1.668 178.305 176.600 0.063 0.000 0.988 28 E CA 0.846 57.304 56.400 0.097 0.000 0.834 28 E CB -0.130 29.653 29.700 0.139 0.000 0.772 28 E HN 0.431 nan 8.360 nan 0.000 0.479 29 A N 1.123 123.980 122.820 0.061 0.000 2.067 29 A HA -0.086 4.234 4.320 -0.001 0.000 0.219 29 A C 2.222 179.823 177.584 0.029 0.000 1.158 29 A CA 0.538 52.600 52.037 0.042 0.000 0.661 29 A CB -0.536 18.488 19.000 0.040 0.000 0.801 29 A HN 0.143 nan 8.150 nan 0.000 0.452 30 I N -0.306 120.281 120.570 0.029 0.000 2.208 30 I HA -0.215 3.955 4.170 -0.001 0.000 0.245 30 I C 2.367 178.495 176.117 0.018 0.000 1.097 30 I CA 1.372 62.684 61.300 0.019 0.000 1.363 30 I CB -0.366 37.645 38.000 0.019 0.000 1.051 30 I HN 0.408 nan 8.210 nan 0.000 0.413 31 G N -0.094 108.719 108.800 0.022 0.000 3.181 31 G HA2 0.192 4.152 3.960 -0.001 0.000 0.219 31 G HA3 0.192 4.152 3.960 -0.001 0.000 0.219 31 G C 1.220 176.128 174.900 0.014 0.000 1.182 31 G CA -0.088 45.023 45.100 0.017 0.000 0.791 31 G HN 0.287 nan 8.290 nan 0.000 0.537 32 L N 0.762 121.995 121.223 0.016 0.000 2.858 32 L HA 0.199 4.539 4.340 -0.001 0.000 0.251 32 L C 1.077 177.953 176.870 0.011 0.000 1.149 32 L CA -0.258 54.589 54.840 0.012 0.000 0.955 32 L CB 0.531 42.599 42.059 0.015 0.000 1.289 32 L HN 0.109 nan 8.230 nan 0.000 0.542 33 V N -1.351 118.570 119.914 0.011 0.000 3.139 33 V HA 0.249 4.369 4.120 -0.001 0.000 0.307 33 V C -1.890 174.208 176.094 0.006 0.000 1.095 33 V CA -1.161 61.144 62.300 0.009 0.000 1.160 33 V CB -0.359 31.469 31.823 0.007 0.000 1.003 33 V HN -0.001 nan 8.190 nan 0.000 0.489 34 P HA 0.506 nan 4.420 nan 0.000 0.287 34 P C -2.947 174.355 177.300 0.004 0.000 1.296 34 P CA -2.247 60.856 63.100 0.004 0.000 0.811 34 P CB 0.197 31.900 31.700 0.005 0.000 1.211 35 P HA 0.178 nan 4.420 nan 0.000 0.268 35 P C 0.890 178.192 177.300 0.002 0.000 1.204 35 P CA 1.243 64.344 63.100 0.002 0.000 0.768 35 P CB -0.128 31.573 31.700 0.002 0.000 0.842 36 G N 2.024 110.825 108.800 0.001 0.000 2.254 36 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.225 36 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.225 36 G C 0.052 174.952 174.900 0.001 0.000 1.003 36 G CA 0.084 45.185 45.100 0.001 0.000 0.622 36 G HN 0.590 nan 8.290 nan 0.000 0.507 37 M N 1.653 121.254 119.600 0.001 0.000 2.537 37 M HA 0.666 5.145 4.480 -0.001 0.000 0.324 37 M C -0.052 176.248 176.300 0.001 0.000 1.187 37 M CA 0.013 55.314 55.300 0.001 0.000 0.993 37 M CB 1.979 34.581 32.600 0.003 0.000 1.666 37 M HN 0.806 nan 8.290 nan 0.000 0.461 38 S N 4.019 119.718 115.700 -0.001 0.000 2.533 38 S HA 0.679 5.148 4.470 -0.001 0.000 0.271 38 S C -1.167 173.430 174.600 -0.004 0.000 1.143 38 S CA -0.929 57.270 58.200 -0.002 0.000 0.891 38 S CB 1.252 64.450 63.200 -0.003 0.000 1.105 38 S HN 0.729 nan 8.310 nan 0.000 0.468 39 I N 1.759 122.327 120.570 -0.003 0.000 2.474 39 I HA 0.545 4.715 4.170 -0.001 0.000 0.294 39 I C -0.206 175.907 176.117 -0.007 0.000 1.005 39 I CA -0.441 60.855 61.300 -0.007 0.000 1.113 39 I CB 1.977 39.975 38.000 -0.003 0.000 1.289 39 I HN 0.846 nan 8.210 nan 0.000 0.436 40 E N 6.967 127.160 120.200 -0.011 0.000 2.224 40 E HA 0.492 4.842 4.350 -0.001 0.000 0.265 40 E C -1.509 175.085 176.600 -0.010 0.000 0.878 40 E CA -0.687 55.707 56.400 -0.009 0.000 0.759 40 E CB 1.589 31.283 29.700 -0.009 0.000 1.164 40 E HN 0.516 nan 8.360 nan 0.000 0.414 41 L N 3.064 124.283 121.223 -0.007 0.000 2.349 41 L HA 0.509 4.849 4.340 -0.001 0.000 0.275 41 L C 0.401 177.271 176.870 -0.000 0.000 1.115 41 L CA -0.604 54.231 54.840 -0.008 0.000 0.820 41 L CB 1.110 43.163 42.059 -0.010 0.000 1.135 41 L HN 0.591 nan 8.230 nan 0.000 0.445 42 A N 1.953 124.779 122.820 0.010 0.000 2.293 42 A HA 0.423 4.742 4.320 -0.001 0.000 0.302 42 A C -0.725 176.837 177.584 -0.037 0.000 1.119 42 A CA -0.418 51.640 52.037 0.035 0.000 0.823 42 A CB 0.899 19.994 19.000 0.158 0.000 1.097 42 A HN 0.712 nan 8.150 nan 0.000 0.491 43 D N 1.049 121.412 120.400 -0.062 0.000 2.381 43 D HA 0.426 5.066 4.640 -0.001 0.000 0.235 43 D C 0.335 176.521 176.300 -0.190 0.000 1.068 43 D CA -0.394 53.546 54.000 -0.100 0.000 0.832 43 D CB 0.726 41.490 40.800 -0.060 0.000 1.101 43 D HN 0.406 nan 8.370 nan 0.000 0.515 44 I N 1.036 121.468 120.570 -0.231 0.000 4.025 44 I HA 0.177 4.347 4.170 -0.001 0.000 0.336 44 I C 1.216 177.237 176.117 -0.160 0.000 1.390 44 I CA -0.310 60.808 61.300 -0.303 0.000 1.099 44 I CB 0.289 38.035 38.000 -0.422 0.000 1.049 44 I HN 0.207 nan 8.210 nan 0.000 0.394 45 S N 1.203 116.839 115.700 -0.107 0.000 2.442 45 S HA -0.052 4.417 4.470 -0.001 0.000 0.236 45 S C 1.859 176.426 174.600 -0.055 0.000 1.007 45 S CA 1.132 59.295 58.200 -0.063 0.000 0.965 45 S CB -0.903 62.268 63.200 -0.048 0.000 0.773 45 S HN 0.591 nan 8.310 nan 0.000 0.504 46 G N 0.750 109.505 108.800 -0.075 0.000 2.683 46 G HA2 0.301 4.261 3.960 -0.001 0.000 0.213 46 G HA3 0.301 4.261 3.960 -0.001 0.000 0.213 46 G C 0.489 175.338 174.900 -0.086 0.000 1.142 46 G CA -0.384 44.675 45.100 -0.068 0.000 0.793 46 G HN 0.532 nan 8.290 nan 0.000 0.534 47 I N 2.984 123.490 120.570 -0.106 0.000 2.556 47 I HA 0.156 4.326 4.170 -0.001 0.000 0.284 47 I C -1.428 174.673 176.117 -0.027 0.000 1.114 47 I CA -1.494 59.726 61.300 -0.133 0.000 1.418 47 I CB 1.267 39.199 38.000 -0.112 0.000 1.394 47 I HN 0.073 nan 8.210 nan 0.000 0.552 48 P HA 0.295 nan 4.420 nan 0.000 0.284 48 P C -0.767 176.804 177.300 0.451 0.000 1.292 48 P CA -0.707 62.489 63.100 0.160 0.000 0.800 48 P CB 0.989 32.758 31.700 0.115 0.000 1.188 49 L N 0.314 121.749 121.223 0.352 0.000 2.453 49 L HA 0.088 4.428 4.340 -0.001 0.000 0.272 49 L C 0.867 177.988 176.870 0.418 0.000 1.182 49 L CA -0.431 54.610 54.840 0.336 0.000 0.858 49 L CB -0.465 41.703 42.059 0.183 0.000 1.120 49 L HN 0.372 nan 8.230 nan 0.000 0.474 50 Y N 4.387 124.735 120.300 0.081 0.000 2.620 50 Y HA 0.010 4.559 4.550 -0.001 0.000 0.330 50 Y C 0.272 176.038 175.900 -0.223 0.000 1.186 50 Y CA 0.404 58.244 58.100 -0.434 0.000 1.467 50 Y CB 0.261 38.284 38.460 -0.728 0.000 1.262 50 Y HN 0.520 nan 8.280 nan 0.000 0.550 51 N N 5.178 123.278 118.700 -1.000 0.000 2.558 51 N HA 0.053 4.793 4.740 -0.001 0.000 0.285 51 N C 0.421 175.511 175.510 -0.699 0.000 1.112 51 N CA -0.308 52.418 53.050 -0.540 0.000 0.857 51 N CB 1.165 39.565 38.487 -0.146 0.000 1.376 51 N HN 0.836 nan 8.380 nan 0.000 0.526 52 E N 2.134 122.006 120.200 -0.548 0.000 2.169 52 E HA -0.221 4.128 4.350 -0.001 0.000 0.202 52 E C 0.522 177.086 176.600 -0.060 0.000 1.016 52 E CA 1.963 58.244 56.400 -0.199 0.000 0.817 52 E CB 0.270 29.991 29.700 0.036 0.000 0.736 52 E HN 0.559 nan 8.360 nan 0.000 0.462 53 D N -0.712 119.647 120.400 -0.068 0.000 2.117 53 D HA -0.135 4.504 4.640 -0.001 0.000 0.197 53 D C 2.041 178.334 176.300 -0.010 0.000 0.987 53 D CA 1.478 55.461 54.000 -0.028 0.000 0.829 53 D CB -0.299 40.489 40.800 -0.021 0.000 0.961 53 D HN 0.177 nan 8.370 nan 0.000 0.460 54 V N 0.823 120.744 119.914 0.013 0.000 2.358 54 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 54 V C 2.272 178.463 176.094 0.163 0.000 1.047 54 V CA 1.280 63.640 62.300 0.102 0.000 1.035 54 V CB -0.746 31.200 31.823 0.204 0.000 0.658 54 V HN 0.142 nan 8.190 nan 0.000 0.452 55 Y N 1.953 122.272 120.300 0.031 0.000 2.165 55 Y HA -0.252 4.297 4.550 -0.001 0.000 0.286 55 Y C 2.379 178.236 175.900 -0.071 0.000 1.155 55 Y CA 1.351 59.475 58.100 0.039 0.000 1.164 55 Y CB -0.768 37.631 38.460 -0.103 0.000 0.978 55 Y HN 0.141 nan 8.280 nan 0.000 0.513 56 A N 0.473 123.150 122.820 -0.238 0.000 1.978 56 A HA -0.165 4.155 4.320 -0.001 0.000 0.220 56 A C 2.223 179.650 177.584 -0.262 0.000 1.170 56 A CA 1.909 53.751 52.037 -0.326 0.000 0.636 56 A CB -1.147 17.771 19.000 -0.135 0.000 0.810 56 A HN 0.564 nan 8.150 nan 0.000 0.448 57 L N -1.493 119.640 121.223 -0.151 0.000 2.552 57 L HA 0.268 4.608 4.340 -0.001 0.000 0.227 57 L C 1.096 177.900 176.870 -0.109 0.000 1.146 57 L CA 0.400 55.180 54.840 -0.101 0.000 0.858 57 L CB -0.777 41.257 42.059 -0.041 0.000 0.969 57 L HN 0.606 nan 8.230 nan 0.000 0.451 58 G N -0.861 107.835 108.800 -0.173 0.000 2.528 58 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.681 58 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.681 58 G C -0.733 174.158 174.900 -0.015 0.000 1.340 58 G CA -1.114 43.900 45.100 -0.142 0.000 0.855 58 G HN -0.172 nan 8.290 nan 0.000 0.649 59 F N 1.326 121.350 119.950 0.124 0.000 2.608 59 F HA 0.351 4.877 4.527 -0.001 0.000 0.380 59 F C -1.021 174.746 175.800 -0.056 0.000 1.083 59 F CA -0.453 57.609 58.000 0.102 0.000 1.266 59 F CB 0.252 39.325 39.000 0.120 0.000 1.076 59 F HN 0.231 nan 8.300 nan 0.000 0.574 60 P HA 0.091 nan 4.420 nan 0.000 0.271 60 P C -2.015 175.248 177.300 -0.063 0.000 1.218 60 P CA -0.900 62.133 63.100 -0.113 0.000 0.780 60 P CB 0.442 31.945 31.700 -0.327 0.000 0.901 61 P HA -0.297 nan 4.420 nan 0.000 0.217 61 P C 1.214 178.483 177.300 -0.051 0.000 1.158 61 P CA 2.248 65.331 63.100 -0.030 0.000 0.887 61 P CB -0.319 31.365 31.700 -0.027 0.000 0.792 62 A N -1.061 121.711 122.820 -0.081 0.000 2.024 62 A HA -0.155 4.165 4.320 -0.001 0.000 0.220 62 A C 2.252 179.791 177.584 -0.075 0.000 1.164 62 A CA 1.743 53.731 52.037 -0.082 0.000 0.643 62 A CB -1.570 17.366 19.000 -0.107 0.000 0.806 62 A HN 0.092 nan 8.150 nan 0.000 0.451 63 V N -0.450 119.385 119.914 -0.132 0.000 2.788 63 V HA -0.100 4.020 4.120 -0.001 0.000 0.251 63 V C 2.466 178.486 176.094 -0.123 0.000 1.068 63 V CA 1.578 63.817 62.300 -0.101 0.000 1.090 63 V CB -0.412 31.279 31.823 -0.220 0.000 0.710 63 V HN 0.485 nan 8.190 nan 0.000 0.467 64 E N 0.676 120.806 120.200 -0.116 0.000 2.072 64 E HA -0.141 4.209 4.350 -0.001 0.000 0.190 64 E C 2.463 179.000 176.600 -0.105 0.000 0.982 64 E CA 1.002 57.312 56.400 -0.150 0.000 0.803 64 E CB -0.091 29.580 29.700 -0.048 0.000 0.755 64 E HN 0.565 nan 8.360 nan 0.000 0.453 65 R N -0.195 120.280 120.500 -0.041 0.000 2.083 65 R HA -0.159 4.181 4.340 -0.001 0.000 0.237 65 R C 2.370 178.686 176.300 0.026 0.000 1.137 65 R CA 1.453 57.546 56.100 -0.012 0.000 0.951 65 R CB -0.612 29.691 30.300 0.005 0.000 0.851 65 R HN 0.132 nan 8.270 nan 0.000 0.434 66 F N 2.111 121.985 119.950 -0.126 0.000 2.051 66 F HA -0.150 4.377 4.527 -0.001 0.000 0.296 66 F C 2.303 177.998 175.800 -0.175 0.000 1.122 66 F CA 1.416 59.343 58.000 -0.123 0.000 1.201 66 F CB -0.396 38.548 39.000 -0.093 0.000 0.978 66 F HN -0.211 nan 8.300 nan 0.000 0.472 67 R N 0.058 120.338 120.500 -0.367 0.000 2.103 67 R HA -0.184 4.156 4.340 -0.001 0.000 0.242 67 R C 1.992 178.049 176.300 -0.404 0.000 1.142 67 R CA 1.711 57.490 56.100 -0.535 0.000 0.960 67 R CB -0.413 29.597 30.300 -0.483 0.000 0.858 67 R HN 0.281 nan 8.270 nan 0.000 0.439 68 E N 0.360 120.406 120.200 -0.257 0.000 2.347 68 E HA -0.132 4.217 4.350 -0.001 0.000 0.196 68 E C 1.786 178.287 176.600 -0.166 0.000 1.008 68 E CA 0.837 57.127 56.400 -0.183 0.000 0.852 68 E CB 0.083 29.712 29.700 -0.118 0.000 0.783 68 E HN 0.483 nan 8.360 nan 0.000 0.505 69 Q N -0.140 119.554 119.800 -0.176 0.000 2.187 69 Q HA 0.042 4.382 4.340 -0.001 0.000 0.199 69 Q C 2.235 178.118 176.000 -0.196 0.000 0.957 69 Q CA 0.580 56.305 55.803 -0.130 0.000 0.857 69 Q CB 0.155 28.868 28.738 -0.043 0.000 0.929 69 Q HN 0.288 nan 8.270 nan 0.000 0.453 70 I N 0.177 120.536 120.570 -0.352 0.000 2.233 70 I HA -0.252 3.917 4.170 -0.001 0.000 0.243 70 I C 2.615 178.571 176.117 -0.267 0.000 1.093 70 I CA 0.885 61.952 61.300 -0.388 0.000 1.380 70 I CB -0.231 37.333 38.000 -0.726 0.000 1.067 70 I HN 0.131 nan 8.210 nan 0.000 0.413 71 R N 1.083 121.424 120.500 -0.266 0.000 2.083 71 R HA -0.215 4.124 4.340 -0.001 0.000 0.237 71 R C 2.298 178.529 176.300 -0.116 0.000 1.137 71 R CA 1.894 57.889 56.100 -0.175 0.000 0.951 71 R CB -0.236 29.968 30.300 -0.160 0.000 0.851 71 R HN 0.384 nan 8.270 nan 0.000 0.434 72 A N 0.759 123.513 122.820 -0.110 0.000 1.929 72 A HA 0.193 4.513 4.320 -0.001 0.000 0.216 72 A C 1.107 178.653 177.584 -0.062 0.000 1.176 72 A CA 0.799 52.791 52.037 -0.074 0.000 0.628 72 A CB -0.423 18.537 19.000 -0.067 0.000 0.816 72 A HN 0.481 nan 8.150 nan 0.000 0.444 73 A N 0.333 123.108 122.820 -0.075 0.000 2.483 73 A HA 0.282 4.602 4.320 -0.001 0.000 0.238 73 A C 0.516 178.077 177.584 -0.039 0.000 1.070 73 A CA 0.302 52.305 52.037 -0.056 0.000 0.770 73 A CB 0.162 19.121 19.000 -0.068 0.000 1.008 73 A HN 0.398 nan 8.150 nan 0.000 0.497 74 D N 0.311 120.697 120.400 -0.024 0.000 2.289 74 D HA 0.298 4.937 4.640 -0.001 0.000 0.207 74 D C 0.622 176.923 176.300 0.003 0.000 0.966 74 D CA 1.719 55.714 54.000 -0.009 0.000 0.868 74 D CB 0.197 40.995 40.800 -0.004 0.000 0.943 74 D HN 0.740 nan 8.370 nan 0.000 0.514 75 A N 0.023 122.840 122.820 -0.005 0.000 2.612 75 A HA 0.628 4.948 4.320 -0.001 0.000 0.293 75 A C -1.643 175.930 177.584 -0.019 0.000 1.075 75 A CA -0.661 51.380 52.037 0.008 0.000 0.680 75 A CB 1.004 20.014 19.000 0.017 0.000 1.279 75 A HN 0.028 nan 8.150 nan 0.000 0.411 76 L N 0.902 122.118 121.223 -0.012 0.000 2.346 76 L HA 0.704 5.044 4.340 -0.001 0.000 0.276 76 L C -1.109 175.685 176.870 -0.126 0.000 1.006 76 L CA -0.882 53.889 54.840 -0.115 0.000 0.817 76 L CB 1.789 43.778 42.059 -0.116 0.000 1.272 76 L HN 0.615 nan 8.230 nan 0.000 0.421 77 L N 2.907 123.992 121.223 -0.230 0.000 2.343 77 L HA 0.577 4.917 4.340 -0.001 0.000 0.278 77 L C -1.210 175.530 176.870 -0.216 0.000 0.996 77 L CA 0.074 54.845 54.840 -0.115 0.000 0.831 77 L CB 1.101 43.131 42.059 -0.048 0.000 1.232 77 L HN 0.212 nan 8.230 nan 0.000 0.413 78 F N 3.880 123.861 119.950 0.051 0.000 2.421 78 F HA 0.709 5.236 4.527 -0.000 0.000 0.337 78 F C 0.593 176.412 175.800 0.032 0.000 1.105 78 F CA -0.382 57.646 58.000 0.047 0.000 1.049 78 F CB 2.006 41.027 39.000 0.036 0.000 1.139 78 F HN 0.581 nan 8.300 nan 0.000 0.479 79 A N 2.315 125.264 122.820 0.214 0.000 2.802 79 A HA 0.439 4.759 4.320 -0.001 0.000 0.344 79 A C -0.252 177.394 177.584 0.104 0.000 1.215 79 A CA -0.489 51.624 52.037 0.127 0.000 0.821 79 A CB 0.176 19.225 19.000 0.081 0.000 1.099 79 A HN 0.622 nan 8.150 nan 0.000 0.479 80 T N 4.153 118.760 114.554 0.088 0.000 2.771 80 T HA 0.564 4.914 4.350 -0.001 0.000 0.291 80 T C -2.581 172.110 174.700 -0.016 0.000 0.954 80 T CA -1.788 60.323 62.100 0.018 0.000 1.045 80 T CB 0.679 69.541 68.868 -0.010 0.000 0.917 80 T HN 0.434 nan 8.240 nan 0.000 0.484 81 P HA 0.326 nan 4.420 nan 0.000 0.282 81 P C -0.894 176.364 177.300 -0.070 0.000 1.259 81 P CA -0.570 62.501 63.100 -0.049 0.000 0.826 81 P CB 0.923 32.568 31.700 -0.092 0.000 1.064 82 E N 0.900 121.149 120.200 0.080 0.000 2.156 82 E HA 0.286 4.635 4.350 -0.001 0.000 0.279 82 E C -1.307 175.507 176.600 0.356 0.000 0.965 82 E CA -0.526 55.958 56.400 0.141 0.000 0.789 82 E CB 0.419 30.215 29.700 0.161 0.000 1.098 82 E HN 0.283 nan 8.360 nan 0.000 0.397 83 Y N 3.905 124.265 120.300 0.099 0.000 2.388 83 Y HA 0.256 4.805 4.550 -0.001 0.000 0.328 83 Y C -0.262 175.701 175.900 0.106 0.000 0.963 83 Y CA -1.678 56.475 58.100 0.088 0.000 1.240 83 Y CB 0.984 39.484 38.460 0.067 0.000 1.118 83 Y HN 0.626 nan 8.280 nan 0.000 0.484 84 N N 3.607 122.445 118.700 0.229 0.000 2.696 84 N HA -0.260 4.480 4.740 -0.001 0.000 0.256 84 N C -0.699 174.971 175.510 0.266 0.000 1.031 84 N CA 0.889 54.031 53.050 0.153 0.000 0.730 84 N CB -1.339 37.206 38.487 0.098 0.000 0.894 84 N HN 0.766 nan 8.380 nan 0.000 0.544 85 Y N -3.032 117.332 120.300 0.106 0.000 3.929 85 Y HA -0.297 4.252 4.550 -0.001 0.000 0.225 85 Y C 0.840 176.800 175.900 0.100 0.000 1.200 85 Y CA 1.054 59.206 58.100 0.087 0.000 1.791 85 Y CB -1.806 36.697 38.460 0.071 0.000 1.561 85 Y HN 0.508 nan 8.280 nan 0.000 0.657 86 S N -1.287 114.560 115.700 0.245 0.000 2.703 86 S HA 0.759 5.228 4.470 -0.001 0.000 0.273 86 S C -0.183 174.504 174.600 0.145 0.000 1.178 86 S CA -0.519 57.821 58.200 0.232 0.000 0.838 86 S CB 0.620 64.027 63.200 0.344 0.000 1.178 86 S HN 0.328 nan 8.310 nan 0.000 0.494 87 M N 1.993 121.665 119.600 0.119 0.000 2.198 87 M HA 0.693 5.173 4.480 -0.001 0.000 0.315 87 M C 0.326 176.599 176.300 -0.045 0.000 1.134 87 M CA -0.409 54.894 55.300 0.004 0.000 1.171 87 M CB -0.012 32.577 32.600 -0.018 0.000 1.413 87 M HN 0.581 nan 8.290 nan 0.000 0.467 88 A N 1.651 124.324 122.820 -0.245 0.000 2.477 88 A HA 0.430 4.750 4.320 -0.001 0.000 0.246 88 A C 1.275 178.792 177.584 -0.112 0.000 1.078 88 A CA 0.097 51.870 52.037 -0.440 0.000 0.770 88 A CB -0.286 18.144 19.000 -0.950 0.000 1.011 88 A HN 1.078 nan 8.150 nan 0.000 0.494 89 G N 1.460 110.289 108.800 0.049 0.000 2.476 89 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.218 89 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.218 89 G C 1.337 176.267 174.900 0.050 0.000 1.164 89 G CA 1.348 46.490 45.100 0.070 0.000 0.768 89 G HN 0.661 nan 8.290 nan 0.000 0.560 90 V N 0.884 120.829 119.914 0.051 0.000 2.282 90 V HA -0.217 3.902 4.120 -0.001 0.000 0.249 90 V C 2.724 178.841 176.094 0.037 0.000 1.057 90 V CA 1.951 64.282 62.300 0.051 0.000 1.032 90 V CB -0.618 31.230 31.823 0.042 0.000 0.645 90 V HN 0.395 nan 8.190 nan 0.000 0.447 91 L N 0.404 121.625 121.223 -0.004 0.000 2.046 91 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 91 L C 2.391 179.293 176.870 0.054 0.000 1.077 91 L CA 2.372 57.229 54.840 0.029 0.000 0.747 91 L CB -0.765 41.294 42.059 0.001 0.000 0.896 91 L HN 0.258 nan 8.230 nan 0.000 0.432 92 K N 0.245 120.654 120.400 0.013 0.000 2.026 92 K HA -0.238 4.082 4.320 -0.001 0.000 0.208 92 K C 2.070 178.696 176.600 0.044 0.000 1.048 92 K CA 1.922 58.208 56.287 -0.000 0.000 0.929 92 K CB -0.726 31.759 32.500 -0.025 0.000 0.713 92 K HN 0.491 nan 8.250 nan 0.000 0.439 93 N N -0.171 118.574 118.700 0.075 0.000 2.149 93 N HA -0.154 4.586 4.740 -0.001 0.000 0.188 93 N C 1.441 177.103 175.510 0.252 0.000 1.019 93 N CA 1.751 54.879 53.050 0.130 0.000 0.857 93 N CB -0.353 38.235 38.487 0.167 0.000 0.997 93 N HN 0.311 nan 8.380 nan 0.000 0.426 94 A N 0.368 123.337 122.820 0.249 0.000 1.898 94 A HA -0.034 4.286 4.320 -0.001 0.000 0.216 94 A C 2.291 180.171 177.584 0.494 0.000 1.181 94 A CA 1.089 53.326 52.037 0.333 0.000 0.620 94 A CB -0.693 18.379 19.000 0.119 0.000 0.819 94 A HN 0.397 nan 8.150 nan 0.000 0.442 95 I N -0.111 120.689 120.570 0.384 0.000 2.286 95 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 95 I C 1.895 178.178 176.117 0.278 0.000 1.115 95 I CA 1.338 62.872 61.300 0.390 0.000 1.392 95 I CB -0.543 37.501 38.000 0.073 0.000 1.065 95 I HN 0.258 nan 8.210 nan 0.000 0.418 96 D N 0.382 120.845 120.400 0.104 0.000 2.103 96 D HA -0.227 4.413 4.640 -0.001 0.000 0.190 96 D C 1.844 178.098 176.300 -0.076 0.000 0.997 96 D CA 1.530 55.461 54.000 -0.116 0.000 0.833 96 D CB -0.461 40.156 40.800 -0.305 0.000 0.961 96 D HN 0.360 nan 8.370 nan 0.000 0.447 97 W N 1.402 122.763 121.300 0.102 0.000 2.311 97 W HA -0.220 4.440 4.660 -0.000 0.000 0.326 97 W C 2.706 179.382 176.519 0.262 0.000 1.239 97 W CA 1.715 59.227 57.345 0.278 0.000 1.258 97 W CB -0.561 29.119 29.460 0.368 0.000 1.165 97 W HN -0.039 nan 8.180 nan 0.000 0.466 98 A N -0.120 123.026 122.820 0.544 0.000 2.084 98 A HA -0.251 4.068 4.320 -0.001 0.000 0.221 98 A C 1.841 179.558 177.584 0.223 0.000 1.161 98 A CA 2.220 54.407 52.037 0.250 0.000 0.653 98 A CB -1.193 17.883 19.000 0.128 0.000 0.802 98 A HN 0.333 nan 8.150 nan 0.000 0.457 99 S N -0.843 115.061 115.700 0.340 0.000 2.593 99 S HA 0.132 4.601 4.470 -0.001 0.000 0.217 99 S C 0.769 175.474 174.600 0.175 0.000 0.966 99 S CA -0.493 57.881 58.200 0.289 0.000 0.914 99 S CB -0.023 63.308 63.200 0.218 0.000 0.776 99 S HN 0.414 nan 8.310 nan 0.000 0.523 100 R N 2.705 123.318 120.500 0.189 0.000 2.594 100 R HA 0.411 4.750 4.340 -0.001 0.000 0.272 100 R C -2.745 173.758 176.300 0.338 0.000 1.074 100 R CA -2.343 53.847 56.100 0.150 0.000 1.105 100 R CB -0.985 29.244 30.300 -0.118 0.000 1.008 100 R HN 0.202 nan 8.270 nan 0.000 0.472 101 P HA 0.120 nan 4.420 nan 0.000 0.270 101 P C -2.179 175.361 177.300 0.400 0.000 1.223 101 P CA -0.767 62.500 63.100 0.279 0.000 0.785 101 P CB 0.101 31.930 31.700 0.215 0.000 0.923 102 P HA 0.173 nan 4.420 nan 0.000 0.285 102 P C -0.680 176.708 177.300 0.146 0.000 1.269 102 P CA -0.384 62.825 63.100 0.183 0.000 0.844 102 P CB 0.657 32.441 31.700 0.140 0.000 1.094 103 E N -0.381 119.874 120.200 0.092 0.000 2.183 103 E HA -0.246 4.103 4.350 -0.001 0.000 0.196 103 E C -0.281 176.339 176.600 0.033 0.000 1.364 103 E CA 0.323 56.754 56.400 0.052 0.000 0.700 103 E CB -1.355 28.364 29.700 0.032 0.000 1.106 103 E HN 0.500 nan 8.360 nan 0.000 0.347 104 Q N -0.440 119.395 119.800 0.059 0.000 2.339 104 Q HA -0.002 4.338 4.340 -0.001 0.000 0.308 104 Q C -1.367 174.605 176.000 -0.046 0.000 1.097 104 Q CA -0.515 55.306 55.803 0.029 0.000 1.007 104 Q CB 0.179 28.991 28.738 0.123 0.000 1.051 104 Q HN 0.051 nan 8.270 nan 0.000 0.381 105 P HA -0.235 nan 4.420 nan 0.000 0.221 105 P C 0.213 177.388 177.300 -0.209 0.000 1.141 105 P CA 1.206 64.157 63.100 -0.248 0.000 0.794 105 P CB 0.013 31.478 31.700 -0.391 0.000 0.764 106 F N 0.678 120.583 119.950 -0.075 0.000 2.216 106 F HA -0.035 4.492 4.527 -0.001 0.000 0.300 106 F C 1.785 177.538 175.800 -0.078 0.000 1.085 106 F CA 0.664 58.628 58.000 -0.060 0.000 1.326 106 F CB -1.421 37.560 39.000 -0.032 0.000 1.027 106 F HN -0.140 nan 8.300 nan 0.000 0.497 107 S N -0.038 115.723 115.700 0.101 0.000 2.737 107 S HA 0.268 4.737 4.470 -0.001 0.000 0.315 107 S C 1.251 175.843 174.600 -0.014 0.000 1.236 107 S CA 0.803 59.009 58.200 0.010 0.000 1.093 107 S CB -0.448 62.755 63.200 0.005 0.000 0.832 107 S HN 0.821 nan 8.310 nan 0.000 0.507 108 G N 4.725 113.477 108.800 -0.081 0.000 2.284 108 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.247 108 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.247 108 G C 0.046 174.961 174.900 0.024 0.000 1.012 108 G CA 0.154 45.249 45.100 -0.007 0.000 0.618 108 G HN 0.669 nan 8.290 nan 0.000 0.521 109 K N 2.153 122.554 120.400 0.002 0.000 2.401 109 K HA 0.330 4.650 4.320 -0.001 0.000 0.278 109 K C -2.116 174.523 176.600 0.065 0.000 1.018 109 K CA -1.067 55.250 56.287 0.049 0.000 0.981 109 K CB 1.205 33.747 32.500 0.069 0.000 0.933 109 K HN 0.341 nan 8.250 nan 0.000 0.477 110 P HA 0.396 nan 4.420 nan 0.000 0.282 110 P C -1.294 176.072 177.300 0.109 0.000 1.259 110 P CA -0.587 62.587 63.100 0.124 0.000 0.826 110 P CB 1.573 33.340 31.700 0.112 0.000 1.064 111 A N 0.553 123.446 122.820 0.122 0.000 2.609 111 A HA 0.780 5.100 4.320 -0.001 0.000 0.291 111 A C -1.643 176.021 177.584 0.134 0.000 1.096 111 A CA -0.587 51.539 52.037 0.148 0.000 0.684 111 A CB 1.361 20.523 19.000 0.270 0.000 1.282 111 A HN 0.571 nan 8.150 nan 0.000 0.412 112 A N 0.390 123.296 122.820 0.142 0.000 2.386 112 A HA 0.826 5.145 4.320 -0.001 0.000 0.311 112 A C -0.968 176.716 177.584 0.167 0.000 1.068 112 A CA -0.381 51.726 52.037 0.116 0.000 0.743 112 A CB 0.772 19.817 19.000 0.074 0.000 1.258 112 A HN 0.810 nan 8.150 nan 0.000 0.429 113 I N 1.912 122.560 120.570 0.130 0.000 2.569 113 I HA 0.646 4.815 4.170 -0.001 0.000 0.296 113 I C -0.914 175.258 176.117 0.092 0.000 1.028 113 I CA -0.882 60.502 61.300 0.140 0.000 1.082 113 I CB 1.994 40.044 38.000 0.084 0.000 1.264 113 I HN 0.732 nan 8.210 nan 0.000 0.429 114 L N 3.179 124.461 121.223 0.098 0.000 2.540 114 L HA 1.085 5.424 4.340 -0.001 0.000 0.256 114 L C -0.777 176.135 176.870 0.070 0.000 1.001 114 L CA -0.285 54.596 54.840 0.069 0.000 0.843 114 L CB 1.951 44.052 42.059 0.070 0.000 1.436 114 L HN 0.592 nan 8.230 nan 0.000 0.410 115 G N -0.102 108.729 108.800 0.052 0.000 2.706 115 G HA2 0.862 4.822 3.960 -0.001 0.000 0.297 115 G HA3 0.862 4.822 3.960 -0.001 0.000 0.297 115 G C -1.917 173.021 174.900 0.063 0.000 1.403 115 G CA -0.344 44.788 45.100 0.052 0.000 0.954 115 G HN 1.039 nan 8.290 nan 0.000 0.500 116 A N 0.682 123.555 122.820 0.088 0.000 2.343 116 A HA 0.921 5.240 4.320 -0.001 0.000 0.316 116 A C 0.140 177.807 177.584 0.139 0.000 1.104 116 A CA -0.106 52.005 52.037 0.124 0.000 0.768 116 A CB 1.476 20.584 19.000 0.179 0.000 1.213 116 A HN 1.874 nan 8.150 nan 0.000 0.456 117 S N 0.506 116.284 115.700 0.128 0.000 2.667 117 S HA 0.786 5.255 4.470 -0.001 0.000 0.292 117 S C 0.448 175.136 174.600 0.145 0.000 1.126 117 S CA -0.040 58.251 58.200 0.152 0.000 0.881 117 S CB 1.791 65.064 63.200 0.122 0.000 1.132 117 S HN 1.649 nan 8.310 nan 0.000 0.492 118 A N 0.652 123.572 122.820 0.167 0.000 2.035 118 A HA 0.613 4.933 4.320 -0.001 0.000 0.208 118 A C 1.425 179.067 177.584 0.097 0.000 1.206 118 A CA 0.690 52.809 52.037 0.136 0.000 0.773 118 A CB -1.131 17.997 19.000 0.214 0.000 0.878 118 A HN 1.056 nan 8.150 nan 0.000 0.469 119 G N -0.194 108.673 108.800 0.111 0.000 2.751 119 G HA2 0.154 4.114 3.960 -0.001 0.000 0.142 119 G HA3 0.154 4.114 3.960 -0.001 0.000 0.142 119 G C 0.903 175.861 174.900 0.096 0.000 1.783 119 G CA 0.313 45.474 45.100 0.101 0.000 1.018 119 G HN 0.360 nan 8.290 nan 0.000 0.474 120 R N -2.093 118.485 120.500 0.130 0.000 2.419 120 R HA 0.360 4.700 4.340 -0.001 0.000 0.235 120 R C 0.770 177.195 176.300 0.210 0.000 0.899 120 R CA -0.245 55.937 56.100 0.136 0.000 1.048 120 R CB 0.403 30.782 30.300 0.133 0.000 1.182 120 R HN 0.386 nan 8.270 nan 0.000 0.544 121 F N -0.261 119.723 119.950 0.056 0.000 2.021 121 F HA 0.488 5.015 4.527 -0.001 0.000 0.211 121 F C 0.772 176.610 175.800 0.063 0.000 1.258 121 F CA 0.870 58.903 58.000 0.056 0.000 1.286 121 F CB -0.074 38.969 39.000 0.072 0.000 1.870 121 F HN 0.097 nan 8.300 nan 0.000 0.187 122 G N 0.380 109.386 108.800 0.345 0.000 2.960 122 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.267 122 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.267 122 G C 0.656 175.565 174.900 0.014 0.000 1.492 122 G CA 0.955 46.173 45.100 0.197 0.000 0.953 122 G HN 1.956 nan 8.290 nan 0.000 0.555 123 T N -4.837 109.744 114.554 0.044 0.000 10.123 123 T HA -0.225 4.125 4.350 -0.001 0.000 0.405 123 T C 2.522 177.190 174.700 -0.054 0.000 1.550 123 T CA 3.230 65.323 62.100 -0.011 0.000 2.509 123 T CB -1.752 67.103 68.868 -0.021 0.000 2.883 123 T HN 2.601 nan 8.240 nan 0.000 1.132 124 A N 1.478 124.240 122.820 -0.098 0.000 1.877 124 A HA 0.088 4.407 4.320 -0.001 0.000 0.216 124 A C 2.473 180.020 177.584 -0.063 0.000 1.186 124 A CA 2.270 54.257 52.037 -0.085 0.000 0.620 124 A CB -0.767 18.196 19.000 -0.061 0.000 0.822 124 A HN 0.697 nan 8.150 nan 0.000 0.443 125 R N -0.989 119.442 120.500 -0.115 0.000 2.119 125 R HA 0.091 4.431 4.340 -0.001 0.000 0.222 125 R C 2.303 178.357 176.300 -0.410 0.000 1.088 125 R CA 1.044 56.949 56.100 -0.326 0.000 0.984 125 R CB -0.268 29.775 30.300 -0.427 0.000 0.884 125 R HN 0.493 nan 8.270 nan 0.000 0.447 126 A N 0.278 122.995 122.820 -0.171 0.000 1.929 126 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 126 A C 1.888 179.440 177.584 -0.053 0.000 1.176 126 A CA 0.961 52.946 52.037 -0.087 0.000 0.628 126 A CB -0.233 18.755 19.000 -0.020 0.000 0.816 126 A HN 0.330 nan 8.150 nan 0.000 0.444 127 Q N -2.099 117.678 119.800 -0.038 0.000 2.167 127 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 127 Q C 1.910 177.913 176.000 0.005 0.000 0.970 127 Q CA 1.597 57.390 55.803 -0.017 0.000 0.855 127 Q CB -0.260 28.477 28.738 -0.003 0.000 0.911 127 Q HN 0.855 nan 8.270 nan 0.000 0.438 128 Y N 0.485 120.725 120.300 -0.100 0.000 2.153 128 Y HA -0.247 4.303 4.550 -0.001 0.000 0.289 128 Y C 2.239 178.160 175.900 0.036 0.000 1.127 128 Y CA 1.687 59.757 58.100 -0.049 0.000 1.131 128 Y CB -0.016 38.401 38.460 -0.072 0.000 0.995 128 Y HN 0.165 nan 8.280 nan 0.000 0.505 129 H N -0.315 118.778 119.070 0.037 0.000 2.352 129 H HA -0.191 4.364 4.556 -0.001 0.000 0.299 129 H C 2.139 177.363 175.328 -0.172 0.000 1.097 129 H CA 1.705 57.716 56.048 -0.062 0.000 1.311 129 H CB -0.881 28.876 29.762 -0.008 0.000 1.377 129 H HN 0.396 nan 8.280 nan 0.000 0.504 130 L N 0.961 122.161 121.223 -0.039 0.000 2.046 130 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 130 L C 2.587 179.309 176.870 -0.246 0.000 1.077 130 L CA 1.643 56.371 54.840 -0.188 0.000 0.747 130 L CB -0.590 41.337 42.059 -0.221 0.000 0.896 130 L HN 0.055 nan 8.230 nan 0.000 0.432 131 R N -1.178 119.192 120.500 -0.217 0.000 2.083 131 R HA -0.188 4.151 4.340 -0.001 0.000 0.237 131 R C 2.209 178.364 176.300 -0.242 0.000 1.137 131 R CA 1.675 57.640 56.100 -0.225 0.000 0.951 131 R CB -0.102 30.065 30.300 -0.221 0.000 0.851 131 R HN 0.465 nan 8.270 nan 0.000 0.434 132 Q N -0.405 119.212 119.800 -0.305 0.000 2.079 132 Q HA -0.102 4.238 4.340 -0.001 0.000 0.200 132 Q C 2.111 178.028 176.000 -0.139 0.000 0.974 132 Q CA 1.926 57.586 55.803 -0.239 0.000 0.840 132 Q CB -0.670 27.902 28.738 -0.277 0.000 0.898 132 Q HN 0.329 nan 8.270 nan 0.000 0.430 133 T N 2.033 116.484 114.554 -0.172 0.000 2.746 133 T HA -0.062 4.288 4.350 -0.001 0.000 0.267 133 T C 2.033 176.644 174.700 -0.149 0.000 1.039 133 T CA 0.877 62.881 62.100 -0.161 0.000 1.142 133 T CB -0.210 68.529 68.868 -0.216 0.000 0.866 133 T HN 0.154 nan 8.240 nan 0.000 0.444 134 L N 0.595 121.671 121.223 -0.245 0.000 2.017 134 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 134 L C 2.666 179.437 176.870 -0.165 0.000 1.073 134 L CA 0.994 55.665 54.840 -0.282 0.000 0.745 134 L CB -0.858 41.019 42.059 -0.304 0.000 0.894 134 L HN 0.139 nan 8.230 nan 0.000 0.432 135 V N -0.147 119.696 119.914 -0.117 0.000 2.392 135 V HA -0.327 3.792 4.120 -0.001 0.000 0.249 135 V C 2.276 178.337 176.094 -0.054 0.000 1.059 135 V CA 1.954 64.207 62.300 -0.078 0.000 1.051 135 V CB -0.682 31.107 31.823 -0.057 0.000 0.658 135 V HN 0.365 nan 8.190 nan 0.000 0.455 136 F N 0.165 120.029 119.950 -0.144 0.000 2.216 136 F HA -0.117 4.410 4.527 0.000 0.000 0.300 136 F C 1.688 177.423 175.800 -0.107 0.000 1.085 136 F CA 1.497 59.427 58.000 -0.116 0.000 1.326 136 F CB 0.025 38.949 39.000 -0.127 0.000 1.027 136 F HN 0.074 nan 8.300 nan 0.000 0.497 137 L N 0.578 121.737 121.223 -0.107 0.000 2.653 137 L HA 0.062 4.402 4.340 -0.001 0.000 0.232 137 L C -0.144 176.635 176.870 -0.152 0.000 1.169 137 L CA 0.180 54.936 54.840 -0.139 0.000 0.951 137 L CB -0.655 41.350 42.059 -0.090 0.000 1.181 137 L HN 0.111 nan 8.230 nan 0.000 0.460 138 D N -0.203 120.076 120.400 -0.201 0.000 2.835 138 D HA -0.130 4.510 4.640 -0.001 0.000 0.230 138 D C -0.188 175.887 176.300 -0.376 0.000 1.130 138 D CA 0.378 54.245 54.000 -0.221 0.000 0.738 138 D CB -1.248 39.460 40.800 -0.153 0.000 1.090 138 D HN 0.044 nan 8.370 nan 0.000 0.433 139 V N 1.094 120.819 119.914 -0.315 0.000 2.539 139 V HA 0.240 4.359 4.120 -0.001 0.000 0.292 139 V C 0.599 176.482 176.094 -0.352 0.000 1.045 139 V CA -0.446 61.667 62.300 -0.312 0.000 0.945 139 V CB 1.898 33.646 31.823 -0.125 0.000 0.993 139 V HN 0.151 nan 8.190 nan 0.000 0.464 140 H N 4.500 123.586 119.070 0.027 0.000 2.643 140 H HA 0.346 4.901 4.556 -0.001 0.000 0.259 140 H C -2.483 172.862 175.328 0.028 0.000 1.298 140 H CA -2.216 53.842 56.048 0.016 0.000 1.301 140 H CB 0.725 30.496 29.762 0.015 0.000 1.422 140 H HN 0.463 nan 8.280 nan 0.000 0.521 141 P HA 0.130 nan 4.420 nan 0.000 0.282 141 P C 0.423 177.765 177.300 0.070 0.000 1.249 141 P CA -0.617 62.531 63.100 0.079 0.000 0.806 141 P CB 1.934 33.657 31.700 0.038 0.000 0.984 142 L N 3.272 124.535 121.223 0.066 0.000 2.455 142 L HA -0.033 4.307 4.340 -0.001 0.000 0.272 142 L C 1.558 178.452 176.870 0.040 0.000 1.174 142 L CA 0.119 54.989 54.840 0.051 0.000 0.869 142 L CB 0.096 42.184 42.059 0.048 0.000 1.130 142 L HN 0.376 nan 8.230 nan 0.000 0.474 143 N N 2.513 121.233 118.700 0.033 0.000 2.135 143 N HA -0.014 4.726 4.740 -0.001 0.000 0.186 143 N C -0.454 175.073 175.510 0.029 0.000 1.027 143 N CA 1.245 54.313 53.050 0.030 0.000 0.849 143 N CB 0.144 38.647 38.487 0.027 0.000 1.002 143 N HN 0.473 nan 8.380 nan 0.000 0.425 144 K N -0.534 119.881 120.400 0.025 0.000 2.509 144 K HA 0.387 4.707 4.320 -0.001 0.000 0.266 144 K C -2.679 173.933 176.600 0.020 0.000 0.987 144 K CA -1.899 54.401 56.287 0.021 0.000 0.868 144 K CB 2.258 34.768 32.500 0.017 0.000 1.421 144 K HN -0.093 nan 8.250 nan 0.000 0.444 145 P HA 0.010 nan 4.420 nan 0.000 0.274 145 P C -1.143 176.166 177.300 0.015 0.000 1.260 145 P CA -0.103 63.005 63.100 0.013 0.000 0.793 145 P CB 0.615 32.320 31.700 0.009 0.000 1.048 146 E N 0.035 120.240 120.200 0.008 0.000 2.133 146 E HA 0.393 4.743 4.350 -0.001 0.000 0.274 146 E C -1.330 175.269 176.600 -0.003 0.000 0.930 146 E CA -0.802 55.601 56.400 0.004 0.000 0.770 146 E CB 0.928 30.625 29.700 -0.004 0.000 1.104 146 E HN 0.093 nan 8.360 nan 0.000 0.403 147 V N 6.398 126.314 119.914 0.004 0.000 2.378 147 V HA 0.427 4.547 4.120 -0.001 0.000 0.288 147 V C -0.103 175.990 176.094 -0.001 0.000 1.016 147 V CA -0.467 61.835 62.300 0.004 0.000 0.840 147 V CB 1.199 33.035 31.823 0.021 0.000 0.994 147 V HN 0.796 nan 8.190 nan 0.000 0.431 148 M N 5.698 125.286 119.600 -0.019 0.000 2.327 148 M HA 0.583 5.063 4.480 -0.001 0.000 0.298 148 M C -1.416 174.874 176.300 -0.017 0.000 1.065 148 M CA -0.548 54.734 55.300 -0.030 0.000 0.916 148 M CB 2.665 35.210 32.600 -0.091 0.000 1.630 148 M HN 0.345 nan 8.290 nan 0.000 0.442 149 I N 2.456 123.036 120.570 0.017 0.000 2.347 149 I HA 0.310 4.479 4.170 -0.001 0.000 0.283 149 I C 0.081 176.210 176.117 0.020 0.000 1.058 149 I CA -0.047 61.273 61.300 0.033 0.000 1.202 149 I CB 0.429 38.505 38.000 0.127 0.000 1.386 149 I HN 0.578 nan 8.210 nan 0.000 0.475 150 S N 3.089 118.779 115.700 -0.017 0.000 2.669 150 S HA 0.284 4.753 4.470 -0.001 0.000 0.270 150 S C 0.920 175.513 174.600 -0.013 0.000 1.225 150 S CA -0.382 57.810 58.200 -0.013 0.000 0.991 150 S CB 0.993 64.172 63.200 -0.034 0.000 0.987 150 S HN 0.664 nan 8.310 nan 0.000 0.552 151 S N 0.568 116.268 115.700 0.000 0.000 3.491 151 S HA -0.253 4.216 4.470 -0.001 0.000 0.371 151 S C 1.306 175.862 174.600 -0.072 0.000 0.980 151 S CA 0.417 58.608 58.200 -0.016 0.000 1.204 151 S CB -1.621 61.571 63.200 -0.013 0.000 0.915 151 S HN 0.888 nan 8.310 nan 0.000 0.482 152 A N 1.349 124.102 122.820 -0.111 0.000 1.948 152 A HA -0.249 4.071 4.320 -0.001 0.000 0.220 152 A C 2.265 179.508 177.584 -0.569 0.000 1.177 152 A CA 1.815 53.686 52.037 -0.276 0.000 0.636 152 A CB -0.400 18.381 19.000 -0.366 0.000 0.815 152 A HN 0.839 nan 8.150 nan 0.000 0.449 153 Q N -0.041 119.484 119.800 -0.459 0.000 2.368 153 Q HA -0.164 4.176 4.340 -0.001 0.000 0.210 153 Q C 0.565 176.522 176.000 -0.072 0.000 0.982 153 Q CA 1.801 57.474 55.803 -0.217 0.000 0.884 153 Q CB -0.638 28.141 28.738 0.068 0.000 0.933 153 Q HN 0.701 nan 8.270 nan 0.000 0.460 154 N N 0.174 118.826 118.700 -0.080 0.000 2.273 154 N HA 0.193 4.933 4.740 -0.001 0.000 0.192 154 N C 1.269 176.739 175.510 -0.067 0.000 1.132 154 N CA 0.877 53.903 53.050 -0.040 0.000 0.887 154 N CB 0.265 38.733 38.487 -0.032 0.000 1.048 154 N HN 0.349 nan 8.380 nan 0.000 0.490 155 A N 0.001 122.758 122.820 -0.105 0.000 2.167 155 A HA 0.204 4.523 4.320 -0.001 0.000 0.214 155 A C 0.197 177.549 177.584 -0.387 0.000 1.151 155 A CA 0.705 52.611 52.037 -0.218 0.000 0.735 155 A CB -0.123 18.744 19.000 -0.221 0.000 0.802 155 A HN 0.093 nan 8.150 nan 0.000 0.467 156 F N -0.774 119.098 119.950 -0.130 0.000 2.620 156 F HA 0.490 5.017 4.527 -0.001 0.000 0.320 156 F C -0.120 175.682 175.800 0.003 0.000 1.069 156 F CA -1.263 56.713 58.000 -0.041 0.000 0.953 156 F CB 1.510 40.518 39.000 0.013 0.000 1.322 156 F HN 0.187 nan 8.300 nan 0.000 0.479 157 D N 0.186 120.730 120.400 0.241 0.000 2.506 157 D HA 0.548 5.188 4.640 -0.001 0.000 0.254 157 D C 0.839 177.239 176.300 0.166 0.000 1.089 157 D CA -0.403 53.688 54.000 0.152 0.000 1.050 157 D CB 0.556 41.410 40.800 0.090 0.000 1.221 157 D HN 0.557 nan 8.370 nan 0.000 0.589 158 A N -0.589 122.298 122.820 0.113 0.000 1.903 158 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 158 A C 1.740 179.376 177.584 0.087 0.000 1.191 158 A CA 1.636 53.729 52.037 0.092 0.000 0.638 158 A CB -0.938 18.100 19.000 0.063 0.000 0.823 158 A HN 0.482 nan 8.150 nan 0.000 0.451 159 Q N 0.101 119.952 119.800 0.085 0.000 2.292 159 Q HA 0.238 4.577 4.340 -0.001 0.000 0.247 159 Q C 0.665 176.729 176.000 0.107 0.000 0.911 159 Q CA 0.339 56.187 55.803 0.075 0.000 0.948 159 Q CB -1.289 27.485 28.738 0.059 0.000 1.093 159 Q HN 0.821 nan 8.270 nan 0.000 0.428 160 G N 2.107 110.993 108.800 0.144 0.000 2.369 160 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.286 160 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.286 160 G C -0.325 174.776 174.900 0.334 0.000 0.938 160 G CA 0.469 45.694 45.100 0.208 0.000 1.271 160 G HN 0.353 nan 8.290 nan 0.000 0.488 161 R N -0.460 120.264 120.500 0.373 0.000 2.480 161 R HA 0.480 4.820 4.340 -0.001 0.000 0.306 161 R C -0.163 176.165 176.300 0.047 0.000 0.958 161 R CA -1.184 55.053 56.100 0.228 0.000 0.861 161 R CB 1.574 31.935 30.300 0.102 0.000 1.171 161 R HN 0.211 nan 8.270 nan 0.000 0.445 162 L N 4.650 125.770 121.223 -0.171 0.000 2.418 162 L HA 0.122 4.461 4.340 -0.001 0.000 0.274 162 L C 0.370 177.041 176.870 -0.332 0.000 1.135 162 L CA 0.580 55.049 54.840 -0.618 0.000 0.870 162 L CB 0.538 42.314 42.059 -0.472 0.000 1.154 162 L HN 0.764 nan 8.230 nan 0.000 0.462 163 L N 2.155 123.171 121.223 -0.345 0.000 2.354 163 L HA 0.169 4.509 4.340 -0.001 0.000 0.212 163 L C 0.361 177.137 176.870 -0.157 0.000 1.091 163 L CA -0.037 54.689 54.840 -0.189 0.000 0.828 163 L CB -0.203 41.769 42.059 -0.145 0.000 0.973 163 L HN 0.594 nan 8.230 nan 0.000 0.461 164 D N 1.304 121.589 120.400 -0.191 0.000 2.339 164 D HA -0.066 4.573 4.640 -0.001 0.000 0.256 164 D C 1.058 177.296 176.300 -0.103 0.000 1.214 164 D CA -0.040 53.881 54.000 -0.131 0.000 0.877 164 D CB 0.838 41.558 40.800 -0.133 0.000 1.111 164 D HN 0.219 nan 8.370 nan 0.000 0.478 165 D N 4.136 124.492 120.400 -0.073 0.000 2.149 165 D HA -0.231 4.408 4.640 -0.001 0.000 0.198 165 D C 0.962 177.233 176.300 -0.049 0.000 0.990 165 D CA 0.815 54.782 54.000 -0.055 0.000 0.839 165 D CB 0.253 41.029 40.800 -0.040 0.000 0.948 165 D HN 0.258 nan 8.370 nan 0.000 0.460 166 K N 1.267 121.637 120.400 -0.049 0.000 2.063 166 K HA -0.067 4.253 4.320 -0.001 0.000 0.208 166 K C 2.408 178.983 176.600 -0.042 0.000 1.048 166 K CA 1.361 57.624 56.287 -0.040 0.000 0.928 166 K CB -0.788 31.688 32.500 -0.040 0.000 0.713 166 K HN 0.312 nan 8.250 nan 0.000 0.442 167 A N 1.852 124.636 122.820 -0.060 0.000 1.855 167 A HA -0.159 4.160 4.320 -0.001 0.000 0.215 167 A C 2.304 179.861 177.584 -0.046 0.000 1.191 167 A CA 1.403 53.405 52.037 -0.059 0.000 0.613 167 A CB -0.467 18.473 19.000 -0.101 0.000 0.829 167 A HN 0.270 nan 8.150 nan 0.000 0.442 168 R N -0.607 119.858 120.500 -0.058 0.000 2.103 168 R HA -0.181 4.158 4.340 -0.001 0.000 0.242 168 R C 2.292 178.579 176.300 -0.022 0.000 1.142 168 R CA 1.676 57.753 56.100 -0.039 0.000 0.960 168 R CB -0.320 29.953 30.300 -0.046 0.000 0.858 168 R HN 0.761 nan 8.270 nan 0.000 0.439 169 E N 0.775 120.961 120.200 -0.024 0.000 2.107 169 E HA -0.123 4.227 4.350 -0.001 0.000 0.191 169 E C 2.030 178.624 176.600 -0.010 0.000 0.982 169 E CA 0.573 56.964 56.400 -0.015 0.000 0.809 169 E CB 0.084 29.774 29.700 -0.017 0.000 0.756 169 E HN 0.279 nan 8.360 nan 0.000 0.459 170 L N 0.706 121.922 121.223 -0.012 0.000 2.046 170 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 170 L C 2.364 179.236 176.870 0.004 0.000 1.077 170 L CA 0.933 55.770 54.840 -0.005 0.000 0.747 170 L CB -0.193 41.861 42.059 -0.009 0.000 0.896 170 L HN 0.266 nan 8.230 nan 0.000 0.432 171 I N -1.025 119.548 120.570 0.006 0.000 2.252 171 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 171 I C 2.564 178.689 176.117 0.013 0.000 1.102 171 I CA 1.120 62.430 61.300 0.016 0.000 1.385 171 I CB -0.343 37.670 38.000 0.023 0.000 1.064 171 I HN 0.334 nan 8.210 nan 0.000 0.414 172 Q N 0.476 120.280 119.800 0.007 0.000 2.096 172 Q HA -0.290 4.050 4.340 -0.001 0.000 0.204 172 Q C 2.300 178.304 176.000 0.007 0.000 0.982 172 Q CA 1.804 57.611 55.803 0.006 0.000 0.850 172 Q CB -0.142 28.597 28.738 0.002 0.000 0.901 172 Q HN 0.582 nan 8.270 nan 0.000 0.422 173 Q N 0.241 120.044 119.800 0.005 0.000 2.030 173 Q HA -0.257 4.082 4.340 -0.001 0.000 0.204 173 Q C 2.147 178.153 176.000 0.011 0.000 0.986 173 Q CA 1.609 57.416 55.803 0.006 0.000 0.843 173 Q CB -0.167 28.573 28.738 0.004 0.000 0.904 173 Q HN 0.383 nan 8.270 nan 0.000 0.420 174 Q N 0.475 120.283 119.800 0.014 0.000 2.061 174 Q HA -0.186 4.154 4.340 -0.001 0.000 0.204 174 Q C 2.109 178.121 176.000 0.021 0.000 0.984 174 Q CA 1.168 56.983 55.803 0.020 0.000 0.846 174 Q CB -0.080 28.674 28.738 0.025 0.000 0.902 174 Q HN 0.386 nan 8.270 nan 0.000 0.421 175 L N 0.212 121.446 121.223 0.018 0.000 2.131 175 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 175 L C 2.533 179.412 176.870 0.014 0.000 1.092 175 L CA 1.258 56.107 54.840 0.016 0.000 0.759 175 L CB -0.340 41.727 42.059 0.014 0.000 0.903 175 L HN 0.340 nan 8.230 nan 0.000 0.435 176 Q N -0.433 119.374 119.800 0.012 0.000 2.062 176 Q HA -0.104 4.236 4.340 -0.001 0.000 0.196 176 Q C 2.501 178.508 176.000 0.012 0.000 0.967 176 Q CA 1.292 57.101 55.803 0.010 0.000 0.832 176 Q CB -0.246 28.496 28.738 0.007 0.000 0.899 176 Q HN 0.527 nan 8.270 nan 0.000 0.442 177 A N 1.215 124.043 122.820 0.013 0.000 2.032 177 A HA -0.179 4.141 4.320 -0.001 0.000 0.221 177 A C 2.000 179.595 177.584 0.019 0.000 1.165 177 A CA 1.037 53.083 52.037 0.015 0.000 0.645 177 A CB -0.607 18.403 19.000 0.017 0.000 0.807 177 A HN 0.345 nan 8.150 nan 0.000 0.453 178 L N -1.324 119.912 121.223 0.022 0.000 2.095 178 L HA -0.152 4.187 4.340 -0.001 0.000 0.204 178 L C 2.790 179.672 176.870 0.021 0.000 1.080 178 L CA 1.695 56.551 54.840 0.026 0.000 0.759 178 L CB -0.351 41.724 42.059 0.027 0.000 0.914 178 L HN 0.599 nan 8.230 nan 0.000 0.439 179 Q N 0.050 119.860 119.800 0.016 0.000 2.226 179 Q HA -0.129 4.210 4.340 -0.001 0.000 0.204 179 Q C 0.947 176.953 176.000 0.011 0.000 0.975 179 Q CA 0.681 56.491 55.803 0.012 0.000 0.866 179 Q CB 0.117 28.860 28.738 0.009 0.000 0.915 179 Q HN 0.437 nan 8.270 nan 0.000 0.440 180 L N 0.000 121.230 121.223 0.011 0.000 2.949 180 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 180 L CA 0.000 54.845 54.840 0.009 0.000 0.813 180 L CB 0.000 42.064 42.059 0.008 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502