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 2zjr_1_D DATA FIRST_RESID 3 DATA SEQUENCE QLKTKYNDQV RPALMQQFGY SSVMAVPRIE KIVVNEGLGS SKEDSKAIDK DATA SEQUENCE AAKELALITL QKPIITKAKK SISNFKLRQG MPVGIKVTLR GERMYVFLEK DATA SEQUENCE LINIGLPRIR DFRGINPNAF DGRGNYNLGI KEQLIFPEIT YDMVDKTRGM DATA SEQUENCE DITIVTTAKT DEEARALLQS MGLPFRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.952 176.000 -0.079 0.000 1.003 3 Q CA 0.000 55.776 55.803 -0.044 0.000 1.022 3 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 4 L N 0.585 121.752 121.223 -0.093 0.000 0.585 4 L HA -0.311 4.029 4.340 0.000 0.000 0.356 4 L C 0.304 177.058 176.870 -0.193 0.000 0.963 4 L CA 2.533 57.281 54.840 -0.153 0.000 1.223 4 L CB -0.094 41.828 42.059 -0.229 0.000 0.011 4 L HN 0.689 nan 8.230 nan 0.000 0.091 5 K N -1.259 119.017 120.400 -0.206 0.000 2.424 5 K HA -0.190 4.130 4.320 0.000 0.000 0.435 5 K C 1.113 177.737 176.600 0.041 0.000 0.370 5 K CA 1.057 57.270 56.287 -0.124 0.000 1.929 5 K CB -1.746 30.677 32.500 -0.128 0.000 0.580 5 K HN 0.840 nan 8.250 nan 0.000 0.358 6 T N 1.437 115.983 114.554 -0.012 0.000 2.614 6 T HA -0.101 4.249 4.350 0.000 0.000 0.263 6 T C 1.386 176.070 174.700 -0.027 0.000 1.055 6 T CA 1.819 63.909 62.100 -0.016 0.000 1.162 6 T CB -0.209 68.644 68.868 -0.025 0.000 0.863 6 T HN 0.317 nan 8.240 nan 0.000 0.414 7 K N -0.043 120.342 120.400 -0.025 0.000 2.218 7 K HA -0.161 4.159 4.320 0.000 0.000 0.205 7 K C 2.057 178.643 176.600 -0.023 0.000 1.046 7 K CA 1.258 57.526 56.287 -0.031 0.000 0.933 7 K CB -0.341 32.144 32.500 -0.025 0.000 0.728 7 K HN 0.391 nan 8.250 nan 0.000 0.454 8 Y N 2.891 123.119 120.300 -0.121 0.000 2.006 8 Y HA -0.336 4.214 4.550 0.000 0.000 0.266 8 Y C 1.763 177.612 175.900 -0.085 0.000 1.133 8 Y CA 1.600 59.629 58.100 -0.120 0.000 1.098 8 Y CB -0.772 37.572 38.460 -0.193 0.000 0.969 8 Y HN 0.083 nan 8.280 nan 0.000 0.482 9 N N 0.847 119.277 118.700 -0.449 0.000 1.997 9 N HA -0.222 4.518 4.740 0.000 0.000 0.198 9 N C 1.294 176.615 175.510 -0.315 0.000 1.070 9 N CA 1.885 54.645 53.050 -0.484 0.000 0.864 9 N CB -1.087 37.274 38.487 -0.210 0.000 1.066 9 N HN 0.438 nan 8.380 nan 0.000 0.425 10 D N 1.155 121.451 120.400 -0.173 0.000 2.591 10 D HA -0.229 4.412 4.640 0.000 0.000 0.233 10 D C 2.056 178.286 176.300 -0.117 0.000 1.211 10 D CA 1.720 55.650 54.000 -0.117 0.000 1.027 10 D CB -0.660 40.096 40.800 -0.073 0.000 1.522 10 D HN 0.351 nan 8.370 nan 0.000 0.548 11 Q N -0.414 119.333 119.800 -0.089 0.000 2.224 11 Q HA -0.221 4.119 4.340 0.000 0.000 0.213 11 Q C 2.040 177.985 176.000 -0.092 0.000 0.998 11 Q CA 1.585 57.347 55.803 -0.069 0.000 0.895 11 Q CB -0.222 28.488 28.738 -0.046 0.000 0.926 11 Q HN 0.242 nan 8.270 nan 0.000 0.417 12 V N -0.330 119.486 119.914 -0.164 0.000 2.686 12 V HA -0.119 4.001 4.120 0.000 0.000 0.213 12 V C 1.996 177.934 176.094 -0.259 0.000 1.163 12 V CA 0.831 63.003 62.300 -0.214 0.000 1.208 12 V CB -0.949 30.685 31.823 -0.315 0.000 0.840 12 V HN 0.298 nan 8.190 nan 0.000 0.505 13 R N 1.036 121.308 120.500 -0.379 0.000 2.293 13 R HA -0.302 4.038 4.340 0.000 0.000 0.228 13 R C -0.103 176.071 176.300 -0.210 0.000 1.105 13 R CA 3.388 59.282 56.100 -0.343 0.000 0.860 13 R CB -2.011 28.093 30.300 -0.326 0.000 0.923 13 R HN 0.413 nan 8.270 nan 0.000 0.414 14 P HA -0.193 nan 4.420 nan 0.000 0.211 14 P C 1.073 178.358 177.300 -0.025 0.000 1.181 14 P CA 2.503 65.562 63.100 -0.069 0.000 0.929 14 P CB -0.366 31.297 31.700 -0.061 0.000 0.789 15 A N -1.196 121.608 122.820 -0.027 0.000 2.054 15 A HA -0.241 4.079 4.320 0.000 0.000 0.223 15 A C 2.194 179.840 177.584 0.102 0.000 1.169 15 A CA 1.780 53.831 52.037 0.024 0.000 0.655 15 A CB -1.793 17.210 19.000 0.005 0.000 0.812 15 A HN 0.115 nan 8.150 nan 0.000 0.462 16 L N -2.193 119.048 121.223 0.030 0.000 1.961 16 L HA -0.196 4.144 4.340 0.000 0.000 0.209 16 L C 2.722 179.801 176.870 0.347 0.000 1.075 16 L CA 1.695 56.565 54.840 0.050 0.000 0.749 16 L CB -0.617 41.155 42.059 -0.478 0.000 0.890 16 L HN 0.292 nan 8.230 nan 0.000 0.433 17 M N -0.546 119.164 119.600 0.183 0.000 2.192 17 M HA -0.216 4.264 4.480 0.000 0.000 0.259 17 M C 1.305 177.735 176.300 0.217 0.000 1.071 17 M CA 1.472 56.929 55.300 0.261 0.000 1.082 17 M CB -0.467 32.220 32.600 0.145 0.000 1.373 17 M HN 0.158 nan 8.290 nan 0.000 0.408 18 Q N 0.042 119.937 119.800 0.159 0.000 2.404 18 Q HA 0.083 4.423 4.340 0.000 0.000 0.272 18 Q C 0.756 176.839 176.000 0.137 0.000 0.939 18 Q CA 0.397 56.266 55.803 0.110 0.000 0.945 18 Q CB -0.024 28.750 28.738 0.061 0.000 1.195 18 Q HN 0.680 nan 8.270 nan 0.000 0.415 19 Q N -2.055 117.875 119.800 0.217 0.000 1.654 19 Q HA 0.088 4.428 4.340 0.000 0.000 0.164 19 Q C -0.510 175.481 176.000 -0.016 0.000 0.649 19 Q CA 0.131 56.006 55.803 0.121 0.000 0.708 19 Q CB 0.600 29.495 28.738 0.262 0.000 1.177 19 Q HN 0.217 nan 8.270 nan 0.000 0.367 20 F N -0.637 119.343 119.950 0.051 0.000 3.064 20 F HA 0.777 5.304 4.527 0.000 0.000 0.322 20 F C 0.686 176.473 175.800 -0.023 0.000 1.463 20 F CA -0.284 57.720 58.000 0.007 0.000 1.044 20 F CB 0.927 39.984 39.000 0.096 0.000 1.743 20 F HN -0.114 nan 8.300 nan 0.000 0.423 21 G N -0.313 108.567 108.800 0.134 0.000 4.132 21 G HA2 0.313 4.273 3.960 0.000 0.000 0.269 21 G HA3 0.313 4.273 3.960 0.000 0.000 0.269 21 G C -2.112 172.757 174.900 -0.051 0.000 2.594 21 G CA -0.345 44.783 45.100 0.047 0.000 0.600 21 G HN 0.269 nan 8.290 nan 0.000 0.341 22 Y N 1.252 121.584 120.300 0.053 0.000 2.436 22 Y HA 0.266 4.816 4.550 0.000 0.000 0.343 22 Y C 1.791 177.695 175.900 0.008 0.000 1.008 22 Y CA -0.000 58.110 58.100 0.017 0.000 1.241 22 Y CB 1.771 40.212 38.460 -0.032 0.000 1.153 22 Y HN 0.347 nan 8.280 nan 0.000 0.521 23 S N 1.069 116.838 115.700 0.115 0.000 2.528 23 S HA -0.083 4.387 4.470 0.000 0.000 0.244 23 S C 0.342 174.990 174.600 0.081 0.000 0.982 23 S CA 0.845 59.090 58.200 0.075 0.000 0.953 23 S CB -0.158 63.071 63.200 0.047 0.000 0.754 23 S HN 0.578 nan 8.310 nan 0.000 0.529 24 S N -1.177 114.594 115.700 0.118 0.000 2.671 24 S HA 0.369 4.839 4.470 0.000 0.000 0.277 24 S C 0.843 175.463 174.600 0.034 0.000 1.165 24 S CA -0.515 57.725 58.200 0.067 0.000 0.822 24 S CB 1.872 65.105 63.200 0.054 0.000 1.150 24 S HN 0.051 nan 8.310 nan 0.000 0.479 25 V N -1.153 118.753 119.914 -0.014 0.000 2.992 25 V HA 0.104 4.224 4.120 0.000 0.000 0.250 25 V C 1.736 177.778 176.094 -0.088 0.000 1.090 25 V CA 0.500 62.757 62.300 -0.071 0.000 1.101 25 V CB -0.702 31.089 31.823 -0.054 0.000 0.743 25 V HN 0.698 nan 8.190 nan 0.000 0.468 26 M N 1.666 121.243 119.600 -0.038 0.000 2.077 26 M HA 0.079 4.560 4.480 0.000 0.000 0.261 26 M C 2.541 178.819 176.300 -0.037 0.000 1.070 26 M CA 2.257 57.542 55.300 -0.026 0.000 1.125 26 M CB -1.393 31.208 32.600 0.002 0.000 1.339 26 M HN 0.493 nan 8.290 nan 0.000 0.409 27 A N 0.271 123.091 122.820 -0.000 0.000 2.139 27 A HA -0.006 4.314 4.320 0.000 0.000 0.221 27 A C 1.209 178.767 177.584 -0.044 0.000 1.159 27 A CA 0.563 52.634 52.037 0.056 0.000 0.662 27 A CB -0.926 18.184 19.000 0.183 0.000 0.796 27 A HN 0.277 nan 8.150 nan 0.000 0.463 28 V N 0.910 120.602 119.914 -0.370 0.000 2.740 28 V HA 0.120 4.240 4.120 0.000 0.000 0.303 28 V C -2.124 173.747 176.094 -0.371 0.000 1.054 28 V CA -1.270 60.522 62.300 -0.847 0.000 1.106 28 V CB 0.496 31.752 31.823 -0.946 0.000 0.957 28 V HN 0.201 nan 8.190 nan 0.000 0.486 29 P HA 0.235 nan 4.420 nan 0.000 0.266 29 P C -0.293 176.979 177.300 -0.046 0.000 1.195 29 P CA 0.284 63.332 63.100 -0.087 0.000 0.768 29 P CB 0.593 32.276 31.700 -0.030 0.000 0.838 30 R N 1.937 122.464 120.500 0.046 0.000 3.176 30 R HA 0.661 5.001 4.340 0.000 0.000 0.247 30 R C -0.519 175.846 176.300 0.109 0.000 1.382 30 R CA -1.029 55.163 56.100 0.153 0.000 1.040 30 R CB 0.932 31.328 30.300 0.160 0.000 1.426 30 R HN 0.288 nan 8.270 nan 0.000 0.485 31 I N 1.606 122.208 120.570 0.054 0.000 2.464 31 I HA 0.123 4.293 4.170 0.000 0.000 0.277 31 I C 1.002 177.043 176.117 -0.128 0.000 1.040 31 I CA -0.089 61.175 61.300 -0.059 0.000 1.153 31 I CB 1.631 39.535 38.000 -0.161 0.000 1.274 31 I HN 0.778 nan 8.210 nan 0.000 0.469 32 E N 6.789 126.953 120.200 -0.061 0.000 2.031 32 E HA -0.138 4.212 4.350 0.000 0.000 0.193 32 E C 0.149 176.692 176.600 -0.096 0.000 0.994 32 E CA 1.316 57.678 56.400 -0.064 0.000 0.800 32 E CB 0.467 30.154 29.700 -0.021 0.000 0.752 32 E HN 0.682 nan 8.360 nan 0.000 0.447 33 K N -1.080 119.271 120.400 -0.081 0.000 2.639 33 K HA 0.332 4.652 4.320 0.000 0.000 0.279 33 K C -1.466 175.110 176.600 -0.040 0.000 0.976 33 K CA -0.792 55.447 56.287 -0.080 0.000 0.861 33 K CB 0.968 33.436 32.500 -0.053 0.000 1.436 33 K HN -0.115 nan 8.250 nan 0.000 0.400 34 I N 2.806 123.358 120.570 -0.030 0.000 2.406 34 I HA 0.421 4.591 4.170 0.000 0.000 0.290 34 I C -0.122 176.015 176.117 0.032 0.000 0.999 34 I CA -0.785 60.532 61.300 0.029 0.000 1.124 34 I CB 1.585 39.628 38.000 0.072 0.000 1.289 34 I HN 0.654 nan 8.210 nan 0.000 0.441 35 V N 5.756 125.693 119.914 0.038 0.000 3.181 35 V HA 0.684 4.804 4.120 0.000 0.000 0.314 35 V C -0.348 175.761 176.094 0.025 0.000 1.173 35 V CA -0.883 61.424 62.300 0.012 0.000 1.052 35 V CB 2.590 34.414 31.823 0.001 0.000 1.123 35 V HN 0.348 nan 8.190 nan 0.000 0.454 36 V N 1.586 121.498 119.914 -0.004 0.000 2.568 36 V HA 0.313 4.433 4.120 0.000 0.000 0.276 36 V C -0.347 175.747 176.094 -0.001 0.000 1.002 36 V CA -0.386 61.919 62.300 0.009 0.000 0.879 36 V CB 0.964 32.773 31.823 -0.023 0.000 1.040 36 V HN 0.967 nan 8.190 nan 0.000 0.457 37 N N 2.706 121.410 118.700 0.006 0.000 2.458 37 N HA 0.212 4.952 4.740 0.000 0.000 0.270 37 N C -0.182 175.329 175.510 0.000 0.000 1.102 37 N CA -0.328 52.720 53.050 -0.003 0.000 0.967 37 N CB 1.046 39.528 38.487 -0.008 0.000 1.078 37 N HN 0.545 nan 8.380 nan 0.000 0.471 38 E N 2.816 123.012 120.200 -0.006 0.000 3.012 38 E HA 0.234 4.584 4.350 0.000 0.000 0.228 38 E C -0.008 176.586 176.600 -0.010 0.000 1.184 38 E CA -0.597 55.799 56.400 -0.007 0.000 1.407 38 E CB -0.012 29.681 29.700 -0.012 0.000 1.438 38 E HN 0.708 nan 8.360 nan 0.000 0.435 39 G N 2.624 111.418 108.800 -0.010 0.000 2.991 39 G HA2 0.184 4.144 3.960 0.000 0.000 0.262 39 G HA3 0.184 4.144 3.960 0.000 0.000 0.262 39 G C 0.422 175.316 174.900 -0.011 0.000 0.765 39 G CA -0.104 44.989 45.100 -0.012 0.000 2.051 39 G HN 0.280 nan 8.290 nan 0.000 0.602 40 L N 0.637 121.854 121.223 -0.010 0.000 2.788 40 L HA 0.884 5.224 4.340 0.000 0.000 0.151 40 L C 1.675 178.541 176.870 -0.006 0.000 1.548 40 L CA -0.148 54.687 54.840 -0.010 0.000 2.184 40 L CB -1.389 40.662 42.059 -0.012 0.000 2.730 40 L HN 0.595 nan 8.230 nan 0.000 0.588 41 G N -1.527 107.271 108.800 -0.005 0.000 2.582 41 G HA2 -0.231 3.729 3.960 0.000 0.000 0.300 41 G HA3 -0.231 3.729 3.960 0.000 0.000 0.300 41 G C 0.795 175.697 174.900 0.004 0.000 1.300 41 G CA 1.933 47.032 45.100 -0.001 0.000 0.959 41 G HN 1.310 nan 8.290 nan 0.000 0.548 42 S N -2.450 113.255 115.700 0.007 0.000 2.167 42 S HA -0.388 4.082 4.470 0.000 0.000 0.259 42 S C 2.389 177.002 174.600 0.021 0.000 1.091 42 S CA 3.808 62.017 58.200 0.015 0.000 2.132 42 S CB -1.759 61.449 63.200 0.013 0.000 2.144 42 S HN 2.519 nan 8.310 nan 0.000 0.537 43 S N 0.639 116.349 115.700 0.017 0.000 2.501 43 S HA 0.247 4.717 4.470 0.000 0.000 0.220 43 S C 0.302 174.911 174.600 0.014 0.000 0.997 43 S CA 0.283 58.496 58.200 0.021 0.000 0.919 43 S CB 0.056 63.266 63.200 0.017 0.000 0.778 43 S HN 0.623 nan 8.310 nan 0.000 0.523 44 K N 1.705 122.110 120.400 0.009 0.000 2.701 44 K HA 0.285 4.605 4.320 0.000 0.000 0.212 44 K C -1.252 175.351 176.600 0.004 0.000 1.035 44 K CA -0.022 56.268 56.287 0.006 0.000 1.048 44 K CB 1.376 33.878 32.500 0.002 0.000 1.234 44 K HN 0.226 nan 8.250 nan 0.000 0.540 45 E N 3.394 123.597 120.200 0.005 0.000 1.802 45 E HA -0.001 4.349 4.350 0.000 0.000 0.265 45 E C -0.888 175.713 176.600 0.002 0.000 1.168 45 E CA -0.092 56.311 56.400 0.004 0.000 1.033 45 E CB 0.152 29.855 29.700 0.005 0.000 1.095 45 E HN 0.338 nan 8.360 nan 0.000 0.436 46 D N 2.741 123.141 120.400 0.000 0.000 2.462 46 D HA -0.003 4.637 4.640 0.000 0.000 0.249 46 D C 0.726 177.025 176.300 -0.002 0.000 1.117 46 D CA -0.131 53.869 54.000 -0.001 0.000 0.900 46 D CB 1.576 42.376 40.800 -0.001 0.000 1.039 46 D HN 0.342 nan 8.370 nan 0.000 0.516 47 S N 0.654 116.353 115.700 -0.002 0.000 2.641 47 S HA -0.131 4.339 4.470 0.000 0.000 0.239 47 S C 1.199 175.796 174.600 -0.004 0.000 0.972 47 S CA 0.590 58.788 58.200 -0.003 0.000 0.954 47 S CB 0.100 63.299 63.200 -0.003 0.000 0.767 47 S HN 0.312 nan 8.310 nan 0.000 0.539 48 K N 1.273 121.671 120.400 -0.004 0.000 2.157 48 K HA 0.365 4.685 4.320 0.000 0.000 0.207 48 K C 2.553 179.150 176.600 -0.005 0.000 1.030 48 K CA 0.697 56.982 56.287 -0.004 0.000 0.965 48 K CB -0.544 31.955 32.500 -0.002 0.000 0.877 48 K HN 0.314 nan 8.250 nan 0.000 0.460 49 A N 2.015 124.833 122.820 -0.004 0.000 1.978 49 A HA -0.133 4.187 4.320 0.000 0.000 0.220 49 A C 2.143 179.722 177.584 -0.009 0.000 1.170 49 A CA 1.240 53.274 52.037 -0.005 0.000 0.636 49 A CB -0.931 18.066 19.000 -0.004 0.000 0.810 49 A HN 0.231 nan 8.150 nan 0.000 0.448 50 I N 0.274 120.839 120.570 -0.008 0.000 2.236 50 I HA -0.324 3.846 4.170 0.000 0.000 0.249 50 I C 1.720 177.830 176.117 -0.012 0.000 1.102 50 I CA 1.612 62.906 61.300 -0.010 0.000 1.365 50 I CB -0.628 37.367 38.000 -0.009 0.000 1.051 50 I HN 0.276 nan 8.210 nan 0.000 0.420 51 D N 0.959 121.352 120.400 -0.011 0.000 2.097 51 D HA -0.177 4.463 4.640 0.000 0.000 0.195 51 D C 2.097 178.388 176.300 -0.014 0.000 0.989 51 D CA 0.903 54.896 54.000 -0.011 0.000 0.827 51 D CB -0.401 40.394 40.800 -0.009 0.000 0.966 51 D HN 0.176 nan 8.370 nan 0.000 0.456 52 K N 0.893 121.285 120.400 -0.013 0.000 2.077 52 K HA -0.215 4.105 4.320 0.000 0.000 0.213 52 K C 1.758 178.343 176.600 -0.025 0.000 1.051 52 K CA 1.314 57.592 56.287 -0.016 0.000 0.929 52 K CB -0.321 32.170 32.500 -0.014 0.000 0.715 52 K HN 0.107 nan 8.250 nan 0.000 0.451 53 A N 0.781 123.586 122.820 -0.025 0.000 2.404 53 A HA -0.151 4.169 4.320 0.000 0.000 0.189 53 A C 2.196 179.763 177.584 -0.028 0.000 1.145 53 A CA 2.650 54.669 52.037 -0.029 0.000 0.839 53 A CB -1.540 17.446 19.000 -0.024 0.000 0.848 53 A HN 0.451 nan 8.150 nan 0.000 0.545 54 A N -0.925 121.880 122.820 -0.025 0.000 1.887 54 A HA -0.371 3.949 4.320 0.000 0.000 0.225 54 A C 2.097 179.666 177.584 -0.024 0.000 1.464 54 A CA 3.074 55.096 52.037 -0.026 0.000 0.717 54 A CB -1.052 17.935 19.000 -0.022 0.000 0.848 54 A HN 0.589 nan 8.150 nan 0.000 0.477 55 K N -0.590 119.799 120.400 -0.019 0.000 2.066 55 K HA -0.278 4.042 4.320 0.000 0.000 0.221 55 K C 1.888 178.479 176.600 -0.015 0.000 1.056 55 K CA 2.298 58.576 56.287 -0.015 0.000 0.950 55 K CB -0.693 31.799 32.500 -0.013 0.000 0.726 55 K HN 0.798 nan 8.250 nan 0.000 0.456 56 E N 0.462 120.649 120.200 -0.021 0.000 1.998 56 E HA -0.126 4.224 4.350 0.000 0.000 0.196 56 E C 2.288 178.877 176.600 -0.017 0.000 1.003 56 E CA 1.089 57.475 56.400 -0.023 0.000 0.829 56 E CB -0.283 29.388 29.700 -0.048 0.000 0.777 56 E HN 0.127 nan 8.360 nan 0.000 0.460 57 L N 0.848 122.054 121.223 -0.028 0.000 2.113 57 L HA -0.356 3.984 4.340 0.000 0.000 0.221 57 L C 2.500 179.335 176.870 -0.057 0.000 1.084 57 L CA 1.623 56.443 54.840 -0.033 0.000 0.787 57 L CB -0.648 41.385 42.059 -0.043 0.000 0.893 57 L HN 0.228 nan 8.230 nan 0.000 0.440 58 A N -0.603 122.190 122.820 -0.045 0.000 1.969 58 A HA -0.065 4.255 4.320 0.000 0.000 0.218 58 A C 2.106 179.673 177.584 -0.028 0.000 1.169 58 A CA 1.305 53.315 52.037 -0.046 0.000 0.635 58 A CB -0.544 18.437 19.000 -0.032 0.000 0.810 58 A HN 0.438 nan 8.150 nan 0.000 0.445 59 L N -0.153 121.068 121.223 -0.003 0.000 2.591 59 L HA 0.153 4.493 4.340 0.000 0.000 0.228 59 L C 1.764 178.670 176.870 0.061 0.000 1.133 59 L CA 0.281 55.136 54.840 0.024 0.000 0.880 59 L CB -0.115 41.960 42.059 0.027 0.000 1.033 59 L HN 0.655 nan 8.230 nan 0.000 0.450 60 I N -5.122 115.479 120.570 0.053 0.000 4.323 60 I HA 0.130 4.300 4.170 0.000 0.000 0.328 60 I C 1.709 177.793 176.117 -0.056 0.000 1.310 60 I CA 0.662 62.049 61.300 0.145 0.000 1.186 60 I CB 0.223 38.415 38.000 0.321 0.000 1.130 60 I HN 0.070 nan 8.210 nan 0.000 0.411 61 T N -1.136 113.274 114.554 -0.240 0.000 2.958 61 T HA 0.389 4.739 4.350 0.000 0.000 0.256 61 T C 0.779 175.377 174.700 -0.171 0.000 0.983 61 T CA -0.008 61.805 62.100 -0.478 0.000 0.924 61 T CB 0.049 68.572 68.868 -0.575 0.000 1.136 61 T HN 0.275 nan 8.240 nan 0.000 0.506 62 L N 0.524 121.697 121.223 -0.083 0.000 3.550 62 L HA -0.137 4.203 4.340 0.000 0.000 0.523 62 L C -0.497 176.344 176.870 -0.047 0.000 1.312 62 L CA 0.172 54.991 54.840 -0.034 0.000 0.864 62 L CB -2.442 39.619 42.059 0.002 0.000 1.592 62 L HN 0.601 nan 8.230 nan 0.000 0.859 63 Q N 0.228 119.991 119.800 -0.061 0.000 2.545 63 Q HA 0.351 4.691 4.340 0.000 0.000 0.273 63 Q C -1.194 174.775 176.000 -0.052 0.000 0.975 63 Q CA -0.990 54.779 55.803 -0.056 0.000 0.876 63 Q CB 2.394 31.088 28.738 -0.073 0.000 1.472 63 Q HN 0.231 nan 8.270 nan 0.000 0.389 64 K N 3.697 124.074 120.400 -0.039 0.000 2.248 64 K HA 0.459 4.780 4.320 0.000 0.000 0.281 64 K C -2.264 174.314 176.600 -0.036 0.000 1.054 64 K CA -1.342 54.925 56.287 -0.033 0.000 0.903 64 K CB 0.876 33.361 32.500 -0.024 0.000 1.077 64 K HN 0.346 nan 8.250 nan 0.000 0.474 65 P HA 0.327 nan 4.420 nan 0.000 0.284 65 P C -0.615 176.669 177.300 -0.027 0.000 1.287 65 P CA -0.616 62.462 63.100 -0.036 0.000 0.824 65 P CB 1.222 32.897 31.700 -0.041 0.000 1.180 66 I N 0.835 121.391 120.570 -0.024 0.000 2.377 66 I HA 0.284 4.454 4.170 0.000 0.000 0.293 66 I C 0.759 176.866 176.117 -0.017 0.000 0.987 66 I CA -1.093 60.196 61.300 -0.019 0.000 1.185 66 I CB 1.286 39.276 38.000 -0.017 0.000 1.341 66 I HN 0.150 nan 8.210 nan 0.000 0.455 67 I N 5.436 125.997 120.570 -0.014 0.000 2.455 67 I HA -0.032 4.138 4.170 0.000 0.000 0.303 67 I C 0.872 176.982 176.117 -0.011 0.000 1.180 67 I CA -0.067 61.225 61.300 -0.013 0.000 1.469 67 I CB -0.629 37.364 38.000 -0.011 0.000 1.480 67 I HN 0.631 nan 8.210 nan 0.000 0.669 68 T N 3.089 117.636 114.554 -0.012 0.000 3.586 68 T HA 0.050 4.400 4.350 0.000 0.000 0.225 68 T C 0.534 175.229 174.700 -0.009 0.000 0.965 68 T CA -0.461 61.632 62.100 -0.011 0.000 1.382 68 T CB -0.821 68.040 68.868 -0.012 0.000 1.123 68 T HN 0.444 nan 8.240 nan 0.000 0.743 69 K N 1.590 121.985 120.400 -0.008 0.000 2.455 69 K HA 0.325 4.645 4.320 0.000 0.000 0.269 69 K C 0.988 177.585 176.600 -0.005 0.000 0.972 69 K CA -0.178 56.106 56.287 -0.006 0.000 0.938 69 K CB 0.191 32.688 32.500 -0.005 0.000 0.931 69 K HN 0.718 nan 8.250 nan 0.000 0.507 70 A N 2.009 124.828 122.820 -0.003 0.000 2.584 70 A HA -0.104 4.216 4.320 0.000 0.000 0.239 70 A C 0.913 178.496 177.584 -0.002 0.000 1.043 70 A CA 0.365 52.401 52.037 -0.001 0.000 0.756 70 A CB -0.048 18.953 19.000 0.002 0.000 0.963 70 A HN 0.827 nan 8.150 nan 0.000 0.511 71 K N 1.260 121.658 120.400 -0.003 0.000 2.664 71 K HA -0.095 4.225 4.320 0.000 0.000 0.193 71 K C 0.292 176.892 176.600 -0.001 0.000 1.028 71 K CA 1.083 57.369 56.287 -0.003 0.000 1.005 71 K CB -0.494 32.004 32.500 -0.004 0.000 0.815 71 K HN 0.798 nan 8.250 nan 0.000 0.496 72 K N -1.782 118.618 120.400 0.001 0.000 3.553 72 K HA -0.131 4.189 4.320 0.000 0.000 0.303 72 K C -0.548 176.055 176.600 0.005 0.000 1.327 72 K CA 0.850 57.138 56.287 0.003 0.000 0.983 72 K CB -1.872 30.629 32.500 0.002 0.000 1.275 72 K HN 0.117 nan 8.250 nan 0.000 0.453 73 S N 0.854 116.557 115.700 0.005 0.000 2.533 73 S HA 0.223 4.693 4.470 0.000 0.000 0.282 73 S C 0.914 175.523 174.600 0.014 0.000 1.304 73 S CA 0.006 58.210 58.200 0.007 0.000 1.063 73 S CB 0.396 63.599 63.200 0.004 0.000 0.881 73 S HN 0.243 nan 8.310 nan 0.000 0.493 74 I N 1.488 122.069 120.570 0.019 0.000 3.326 74 I HA 0.110 4.280 4.170 0.000 0.000 0.336 74 I C 0.295 176.437 176.117 0.041 0.000 1.543 74 I CA -0.279 61.037 61.300 0.027 0.000 1.013 74 I CB 0.127 38.139 38.000 0.021 0.000 1.468 74 I HN 0.410 nan 8.210 nan 0.000 0.515 75 S N 1.554 117.281 115.700 0.045 0.000 2.525 75 S HA -0.159 4.311 4.470 0.000 0.000 0.282 75 S C 1.394 176.063 174.600 0.115 0.000 1.324 75 S CA 0.468 58.707 58.200 0.065 0.000 1.025 75 S CB 0.312 63.542 63.200 0.049 0.000 0.820 75 S HN 0.588 nan 8.310 nan 0.000 0.514 76 N N 0.862 119.650 118.700 0.147 0.000 2.150 76 N HA -0.194 4.546 4.740 0.000 0.000 0.196 76 N C 0.346 175.975 175.510 0.199 0.000 0.982 76 N CA 1.914 55.070 53.050 0.176 0.000 0.896 76 N CB -0.509 38.134 38.487 0.260 0.000 1.077 76 N HN 0.478 nan 8.380 nan 0.000 0.621 77 F N 0.622 120.570 119.950 -0.004 0.000 2.378 77 F HA 0.091 4.618 4.527 0.000 0.000 0.290 77 F C 1.238 177.036 175.800 -0.004 0.000 1.282 77 F CA -0.084 57.913 58.000 -0.004 0.000 1.278 77 F CB -0.227 38.770 39.000 -0.004 0.000 1.364 77 F HN -0.028 nan 8.300 nan 0.000 0.514 78 K N 1.134 121.666 120.400 0.220 0.000 2.320 78 K HA 0.202 4.522 4.320 0.000 0.000 0.273 78 K C -1.533 175.125 176.600 0.096 0.000 1.146 78 K CA 0.427 56.781 56.287 0.111 0.000 1.144 78 K CB -0.665 31.892 32.500 0.095 0.000 0.878 78 K HN 0.363 nan 8.250 nan 0.000 0.458 79 L N 3.511 124.774 121.223 0.068 0.000 2.622 79 L HA 0.555 4.895 4.340 0.000 0.000 0.258 79 L C -0.628 176.261 176.870 0.031 0.000 0.996 79 L CA -0.815 54.053 54.840 0.047 0.000 0.858 79 L CB 1.843 43.934 42.059 0.054 0.000 1.449 79 L HN 0.689 nan 8.230 nan 0.000 0.411 80 R N 0.361 120.874 120.500 0.021 0.000 3.217 80 R HA 0.418 4.758 4.340 0.000 0.000 0.261 80 R C -0.335 175.971 176.300 0.010 0.000 1.028 80 R CA -0.769 55.340 56.100 0.015 0.000 0.895 80 R CB 0.192 30.499 30.300 0.012 0.000 1.487 80 R HN 0.599 nan 8.270 nan 0.000 0.419 81 Q N 0.102 119.906 119.800 0.007 0.000 2.351 81 Q HA 0.240 4.580 4.340 0.000 0.000 0.595 81 Q C 0.133 176.135 176.000 0.003 0.000 1.065 81 Q CA 0.948 56.754 55.803 0.005 0.000 0.785 81 Q CB -0.465 28.275 28.738 0.003 0.000 3.718 81 Q HN 0.730 nan 8.270 nan 0.000 0.349 82 G N 1.386 110.187 108.800 0.002 0.000 2.663 82 G HA2 0.402 4.362 3.960 0.000 0.000 0.320 82 G HA3 0.402 4.362 3.960 0.000 0.000 0.320 82 G C -0.836 174.064 174.900 0.000 0.000 0.937 82 G CA -0.263 44.838 45.100 0.000 0.000 1.332 82 G HN 0.406 nan 8.290 nan 0.000 0.461 83 M N 3.777 123.377 119.600 0.001 0.000 2.311 83 M HA 0.446 4.926 4.480 0.000 0.000 0.325 83 M C -2.597 173.702 176.300 -0.001 0.000 1.061 83 M CA -2.290 53.010 55.300 0.001 0.000 0.957 83 M CB 2.828 35.430 32.600 0.003 0.000 1.646 83 M HN 0.046 nan 8.290 nan 0.000 0.434 84 P HA -0.111 nan 4.420 nan 0.000 0.261 84 P C -0.211 177.087 177.300 -0.003 0.000 1.165 84 P CA 0.190 63.288 63.100 -0.004 0.000 0.759 84 P CB 0.337 32.035 31.700 -0.005 0.000 0.772 85 V N 1.132 121.044 119.914 -0.005 0.000 3.155 85 V HA 0.463 4.583 4.120 0.000 0.000 0.225 85 V C 0.652 176.742 176.094 -0.007 0.000 1.462 85 V CA 0.759 63.057 62.300 -0.004 0.000 1.270 85 V CB -0.238 31.583 31.823 -0.003 0.000 1.112 85 V HN 0.552 nan 8.190 nan 0.000 0.479 86 G N 0.079 108.874 108.800 -0.009 0.000 3.211 86 G HA2 0.843 4.803 3.960 0.000 0.000 0.262 86 G HA3 0.843 4.803 3.960 0.000 0.000 0.262 86 G C -1.485 173.407 174.900 -0.012 0.000 1.352 86 G CA -0.865 44.228 45.100 -0.011 0.000 1.004 86 G HN 0.279 nan 8.290 nan 0.000 0.559 87 I N -0.314 120.248 120.570 -0.013 0.000 2.752 87 I HA 0.390 4.560 4.170 0.000 0.000 0.295 87 I C -0.835 175.272 176.117 -0.018 0.000 1.219 87 I CA -0.764 60.526 61.300 -0.016 0.000 1.030 87 I CB 2.808 40.797 38.000 -0.018 0.000 1.259 87 I HN 0.311 nan 8.210 nan 0.000 0.423 88 K N 4.760 125.148 120.400 -0.020 0.000 2.244 88 K HA 0.759 5.079 4.320 0.000 0.000 0.260 88 K C -1.531 175.051 176.600 -0.031 0.000 0.951 88 K CA -0.508 55.766 56.287 -0.022 0.000 0.826 88 K CB 1.992 34.480 32.500 -0.019 0.000 1.108 88 K HN 0.471 nan 8.250 nan 0.000 0.433 89 V N 2.310 122.201 119.914 -0.038 0.000 2.516 89 V HA 0.180 4.300 4.120 0.000 0.000 0.271 89 V C -0.560 175.499 176.094 -0.057 0.000 0.992 89 V CA -1.028 61.239 62.300 -0.056 0.000 0.857 89 V CB 1.008 32.781 31.823 -0.084 0.000 1.047 89 V HN 0.751 nan 8.190 nan 0.000 0.455 90 T N 6.074 120.601 114.554 -0.046 0.000 2.832 90 T HA 0.701 5.051 4.350 0.000 0.000 0.296 90 T C -0.141 174.531 174.700 -0.048 0.000 0.968 90 T CA -0.040 62.036 62.100 -0.040 0.000 1.107 90 T CB 0.995 69.845 68.868 -0.030 0.000 0.916 90 T HN 0.407 nan 8.240 nan 0.000 0.517 91 L N 4.184 125.380 121.223 -0.045 0.000 2.342 91 L HA 0.786 5.126 4.340 0.000 0.000 0.271 91 L C 0.080 176.915 176.870 -0.058 0.000 1.008 91 L CA -1.132 53.680 54.840 -0.046 0.000 0.818 91 L CB 1.634 43.678 42.059 -0.025 0.000 1.296 91 L HN 0.687 nan 8.230 nan 0.000 0.427 92 R N 1.407 121.863 120.500 -0.073 0.000 2.678 92 R HA 0.598 4.938 4.340 0.000 0.000 0.267 92 R C -0.150 176.081 176.300 -0.115 0.000 1.173 92 R CA -0.202 55.831 56.100 -0.110 0.000 1.061 92 R CB 0.895 31.149 30.300 -0.076 0.000 1.262 92 R HN 0.775 nan 8.270 nan 0.000 0.427 93 G N 3.030 111.704 108.800 -0.210 0.000 2.588 93 G HA2 -0.395 3.565 3.960 0.000 0.000 0.273 93 G HA3 -0.395 3.565 3.960 0.000 0.000 0.273 93 G C 0.628 175.523 174.900 -0.008 0.000 1.211 93 G CA 0.439 45.462 45.100 -0.128 0.000 0.958 93 G HN 0.673 nan 8.290 nan 0.000 0.543 94 E N 0.705 120.937 120.200 0.054 0.000 2.000 94 E HA -0.105 4.245 4.350 0.000 0.000 0.199 94 E C 2.663 179.314 176.600 0.086 0.000 1.011 94 E CA 1.401 57.855 56.400 0.090 0.000 0.836 94 E CB -0.171 29.562 29.700 0.054 0.000 0.778 94 E HN 0.518 nan 8.360 nan 0.000 0.462 95 R N 0.323 120.851 120.500 0.047 0.000 2.127 95 R HA -0.145 4.195 4.340 0.000 0.000 0.238 95 R C 2.415 178.760 176.300 0.075 0.000 1.134 95 R CA 1.396 57.528 56.100 0.053 0.000 0.975 95 R CB -0.368 29.940 30.300 0.014 0.000 0.865 95 R HN 0.310 nan 8.270 nan 0.000 0.447 96 M N -0.037 119.572 119.600 0.015 0.000 2.091 96 M HA -0.249 4.231 4.480 0.000 0.000 0.259 96 M C 1.684 178.010 176.300 0.042 0.000 1.076 96 M CA 1.857 57.143 55.300 -0.023 0.000 1.111 96 M CB -0.300 32.176 32.600 -0.206 0.000 1.291 96 M HN 0.136 nan 8.290 nan 0.000 0.417 97 Y N -0.150 120.143 120.300 -0.011 0.000 2.151 97 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 97 Y C 2.357 178.248 175.900 -0.015 0.000 1.166 97 Y CA 1.280 59.353 58.100 -0.045 0.000 1.163 97 Y CB -0.395 38.013 38.460 -0.087 0.000 0.974 97 Y HN 0.137 nan 8.280 nan 0.000 0.511 98 V N -0.538 119.488 119.914 0.188 0.000 2.332 98 V HA -0.329 3.791 4.120 0.000 0.000 0.248 98 V C 1.920 178.100 176.094 0.143 0.000 1.055 98 V CA 2.019 64.395 62.300 0.127 0.000 1.038 98 V CB -0.746 31.143 31.823 0.110 0.000 0.651 98 V HN 0.403 nan 8.190 nan 0.000 0.450 99 F N 0.409 120.367 119.950 0.015 0.000 2.149 99 F HA -0.049 4.478 4.527 0.000 0.000 0.294 99 F C 2.052 177.841 175.800 -0.018 0.000 1.095 99 F CA 1.411 59.404 58.000 -0.011 0.000 1.276 99 F CB -0.532 38.457 39.000 -0.018 0.000 1.023 99 F HN 0.111 nan 8.300 nan 0.000 0.480 100 L N 1.251 122.459 121.223 -0.026 0.000 1.997 100 L HA -0.308 4.032 4.340 0.000 0.000 0.227 100 L C 2.343 179.111 176.870 -0.170 0.000 1.087 100 L CA 2.745 57.516 54.840 -0.114 0.000 0.797 100 L CB -1.553 40.544 42.059 0.063 0.000 0.902 100 L HN 0.447 nan 8.230 nan 0.000 0.441 101 E N -0.655 119.507 120.200 -0.064 0.000 2.097 101 E HA -0.303 4.047 4.350 0.000 0.000 0.196 101 E C 2.141 178.652 176.600 -0.148 0.000 1.000 101 E CA 1.851 58.204 56.400 -0.078 0.000 0.804 101 E CB -0.093 29.581 29.700 -0.043 0.000 0.740 101 E HN 0.598 nan 8.360 nan 0.000 0.454 102 K N 0.229 120.511 120.400 -0.198 0.000 2.000 102 K HA -0.240 4.080 4.320 0.000 0.000 0.218 102 K C 2.337 178.746 176.600 -0.319 0.000 1.053 102 K CA 1.679 57.825 56.287 -0.236 0.000 0.946 102 K CB -0.592 31.747 32.500 -0.269 0.000 0.723 102 K HN 0.163 nan 8.250 nan 0.000 0.446 103 L N 1.914 122.833 121.223 -0.507 0.000 1.978 103 L HA -0.218 4.122 4.340 0.000 0.000 0.218 103 L C 2.044 178.744 176.870 -0.284 0.000 1.075 103 L CA 1.823 56.379 54.840 -0.474 0.000 0.767 103 L CB -0.608 41.120 42.059 -0.552 0.000 0.890 103 L HN 0.225 nan 8.230 nan 0.000 0.434 104 I N -0.386 120.063 120.570 -0.202 0.000 2.700 104 I HA -0.192 3.978 4.170 0.000 0.000 0.261 104 I C 2.209 178.269 176.117 -0.095 0.000 1.219 104 I CA 1.124 62.358 61.300 -0.111 0.000 1.463 104 I CB -0.754 37.208 38.000 -0.064 0.000 1.092 104 I HN 0.470 nan 8.210 nan 0.000 0.452 105 N N 0.909 119.536 118.700 -0.121 0.000 2.513 105 N HA 0.179 4.919 4.740 0.000 0.000 0.196 105 N C 1.743 177.193 175.510 -0.100 0.000 1.041 105 N CA 0.982 53.979 53.050 -0.088 0.000 0.916 105 N CB 0.582 39.024 38.487 -0.076 0.000 1.172 105 N HN 0.246 nan 8.380 nan 0.000 0.444 106 I N -0.061 120.427 120.570 -0.137 0.000 3.616 106 I HA 0.188 4.358 4.170 0.000 0.000 0.296 106 I C 2.067 178.066 176.117 -0.196 0.000 1.226 106 I CA 0.138 61.359 61.300 -0.130 0.000 1.394 106 I CB -0.145 37.799 38.000 -0.093 0.000 1.171 106 I HN 0.024 nan 8.210 nan 0.000 0.442 107 G N 2.140 110.769 108.800 -0.284 0.000 2.981 107 G HA2 -0.228 3.732 3.960 0.000 0.000 0.199 107 G HA3 -0.228 3.732 3.960 0.000 0.000 0.199 107 G C 1.455 176.119 174.900 -0.394 0.000 1.434 107 G CA 0.765 45.639 45.100 -0.378 0.000 0.800 107 G HN 0.172 nan 8.290 nan 0.000 0.702 108 L N 1.457 122.377 121.223 -0.504 0.000 2.012 108 L HA -0.088 4.252 4.340 0.000 0.000 0.210 108 L C 0.334 176.542 176.870 -1.104 0.000 1.073 108 L CA 1.474 55.731 54.840 -0.972 0.000 0.748 108 L CB -1.270 40.219 42.059 -0.950 0.000 0.891 108 L HN 0.244 nan 8.230 nan 0.000 0.431 109 P HA -0.182 nan 4.420 nan 0.000 0.216 109 P C 0.253 177.491 177.300 -0.104 0.000 1.154 109 P CA 1.437 64.455 63.100 -0.137 0.000 0.865 109 P CB -0.018 31.646 31.700 -0.060 0.000 0.789 110 R N 0.179 120.582 120.500 -0.162 0.000 3.570 110 R HA 0.345 4.685 4.340 0.000 0.000 0.233 110 R C -0.309 175.933 176.300 -0.097 0.000 1.492 110 R CA -0.030 56.022 56.100 -0.079 0.000 1.504 110 R CB -0.478 29.790 30.300 -0.054 0.000 1.314 110 R HN 0.252 nan 8.270 nan 0.000 0.687 111 I N 3.378 123.908 120.570 -0.066 0.000 2.531 111 I HA 0.167 4.337 4.170 0.000 0.000 0.283 111 I C 0.102 176.299 176.117 0.133 0.000 1.083 111 I CA -1.025 60.270 61.300 -0.009 0.000 1.071 111 I CB 1.417 39.328 38.000 -0.149 0.000 1.210 111 I HN 0.290 nan 8.210 nan 0.000 0.450 112 R N 6.327 126.885 120.500 0.095 0.000 2.537 112 R HA 0.096 4.436 4.340 0.000 0.000 0.280 112 R C -0.169 176.202 176.300 0.119 0.000 1.058 112 R CA 0.673 56.831 56.100 0.097 0.000 1.057 112 R CB 0.509 30.846 30.300 0.062 0.000 0.973 112 R HN 0.779 nan 8.270 nan 0.000 0.438 113 D N 0.284 120.752 120.400 0.113 0.000 2.748 113 D HA -0.241 4.399 4.640 0.000 0.000 0.189 113 D C 0.064 176.450 176.300 0.143 0.000 0.982 113 D CA 1.198 55.257 54.000 0.098 0.000 1.017 113 D CB -1.541 39.307 40.800 0.080 0.000 1.076 113 D HN 0.574 nan 8.370 nan 0.000 0.446 114 F N 1.675 121.639 119.950 0.022 0.000 2.589 114 F HA 0.207 4.734 4.527 0.000 0.000 0.352 114 F C 1.629 177.443 175.800 0.024 0.000 1.168 114 F CA 0.724 58.738 58.000 0.024 0.000 1.353 114 F CB 0.429 39.443 39.000 0.023 0.000 1.116 114 F HN -0.127 nan 8.300 nan 0.000 0.608 115 R N 1.934 121.953 120.500 -0.801 0.000 2.580 115 R HA 0.384 4.724 4.340 0.000 0.000 0.285 115 R C 0.336 176.173 176.300 -0.771 0.000 0.947 115 R CA 0.041 55.768 56.100 -0.620 0.000 1.102 115 R CB 0.649 30.799 30.300 -0.251 0.000 1.696 115 R HN 0.963 nan 8.270 nan 0.000 0.506 116 G N 1.388 109.470 108.800 -1.196 0.000 2.250 116 G HA2 0.075 4.035 3.960 0.000 0.000 0.252 116 G HA3 0.075 4.035 3.960 0.000 0.000 0.252 116 G C -1.601 173.246 174.900 -0.088 0.000 1.325 116 G CA -0.919 43.873 45.100 -0.513 0.000 1.091 116 G HN -0.011 nan 8.290 nan 0.000 0.476 117 I N 1.093 121.661 120.570 -0.002 0.000 2.692 117 I HA 0.290 4.461 4.170 0.000 0.000 0.293 117 I C 0.112 176.147 176.117 -0.137 0.000 1.200 117 I CA -0.957 60.352 61.300 0.015 0.000 1.036 117 I CB 2.072 40.127 38.000 0.091 0.000 1.258 117 I HN 0.739 nan 8.210 nan 0.000 0.421 118 N N 7.460 126.139 118.700 -0.034 0.000 2.292 118 N HA -0.000 4.740 4.740 0.000 0.000 0.242 118 N C -2.010 173.348 175.510 -0.253 0.000 1.243 118 N CA -0.258 52.749 53.050 -0.071 0.000 0.851 118 N CB 1.278 39.803 38.487 0.062 0.000 1.093 118 N HN 0.414 nan 8.380 nan 0.000 0.450 119 P HA -0.019 nan 4.420 nan 0.000 0.204 119 P C -0.577 176.525 177.300 -0.330 0.000 1.214 119 P CA 0.170 63.076 63.100 -0.324 0.000 0.902 119 P CB -0.232 31.400 31.700 -0.112 0.000 0.733 120 N N 1.396 119.963 118.700 -0.222 0.000 1.545 120 N HA -0.132 4.608 4.740 0.000 0.000 0.377 120 N C 0.529 175.739 175.510 -0.500 0.000 1.173 120 N CA 0.899 53.809 53.050 -0.234 0.000 0.786 120 N CB -0.929 37.490 38.487 -0.113 0.000 0.999 120 N HN 0.411 nan 8.380 nan 0.000 0.543 121 A N 2.235 124.864 122.820 -0.318 0.000 2.624 121 A HA 0.112 4.432 4.320 0.000 0.000 0.231 121 A C 0.457 177.857 177.584 -0.308 0.000 1.034 121 A CA 0.562 52.415 52.037 -0.306 0.000 0.754 121 A CB 0.030 18.984 19.000 -0.077 0.000 0.953 121 A HN 0.496 nan 8.150 nan 0.000 0.509 122 F N -0.184 119.694 119.950 -0.119 0.000 3.034 122 F HA 0.279 4.806 4.527 0.000 0.000 0.165 122 F C 1.033 176.788 175.800 -0.074 0.000 1.484 122 F CA -0.825 57.076 58.000 -0.164 0.000 0.903 122 F CB -0.756 38.036 39.000 -0.347 0.000 2.041 122 F HN 0.524 nan 8.300 nan 0.000 0.436 123 D N 1.423 121.930 120.400 0.178 0.000 2.661 123 D HA -0.032 4.608 4.640 0.000 0.000 0.283 123 D C 1.393 177.748 176.300 0.093 0.000 1.470 123 D CA 0.565 54.626 54.000 0.100 0.000 1.126 123 D CB 0.084 40.938 40.800 0.090 0.000 1.145 123 D HN 0.670 nan 8.370 nan 0.000 0.572 124 G N 3.627 112.470 108.800 0.072 0.000 2.621 124 G HA2 -0.269 3.691 3.960 0.000 0.000 0.215 124 G HA3 -0.269 3.691 3.960 0.000 0.000 0.215 124 G C 1.307 176.245 174.900 0.064 0.000 1.127 124 G CA 0.147 45.283 45.100 0.061 0.000 0.747 124 G HN 0.401 nan 8.290 nan 0.000 0.561 125 R N 0.204 120.745 120.500 0.069 0.000 2.346 125 R HA 0.154 4.494 4.340 0.000 0.000 0.225 125 R C 1.743 178.094 176.300 0.085 0.000 0.987 125 R CA 0.333 56.473 56.100 0.068 0.000 1.106 125 R CB -0.772 29.563 30.300 0.059 0.000 1.090 125 R HN 0.397 nan 8.270 nan 0.000 0.502 126 G N 1.038 109.899 108.800 0.101 0.000 2.184 126 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 126 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 126 G C 0.004 174.994 174.900 0.151 0.000 0.975 126 G CA -0.014 45.160 45.100 0.124 0.000 0.642 126 G HN 0.353 nan 8.290 nan 0.000 0.536 127 N N -0.460 118.329 118.700 0.148 0.000 2.473 127 N HA 0.543 5.283 4.740 0.000 0.000 0.291 127 N C -0.815 174.848 175.510 0.255 0.000 1.083 127 N CA -0.354 52.802 53.050 0.177 0.000 0.951 127 N CB 1.321 39.881 38.487 0.122 0.000 1.164 127 N HN 0.182 nan 8.380 nan 0.000 0.480 128 Y N 1.014 121.413 120.300 0.166 0.000 2.376 128 Y HA 0.305 4.855 4.550 0.000 0.000 0.325 128 Y C -0.091 175.952 175.900 0.240 0.000 1.199 128 Y CA -0.354 57.908 58.100 0.270 0.000 1.206 128 Y CB 0.978 39.577 38.460 0.232 0.000 1.229 128 Y HN 0.387 nan 8.280 nan 0.000 0.480 129 N N 4.702 123.396 118.700 -0.010 0.000 2.284 129 N HA 0.401 5.141 4.740 0.000 0.000 0.300 129 N C -1.779 173.615 175.510 -0.193 0.000 1.047 129 N CA -0.558 52.367 53.050 -0.208 0.000 0.821 129 N CB 2.265 40.414 38.487 -0.563 0.000 1.337 129 N HN 0.605 nan 8.380 nan 0.000 0.482 130 L N 1.147 122.354 121.223 -0.025 0.000 2.345 130 L HA 0.470 4.810 4.340 0.000 0.000 0.274 130 L C 0.275 177.133 176.870 -0.020 0.000 0.999 130 L CA -0.667 54.208 54.840 0.058 0.000 0.849 130 L CB 1.309 43.469 42.059 0.170 0.000 1.220 130 L HN 0.592 nan 8.230 nan 0.000 0.422 131 G N 6.046 114.807 108.800 -0.066 0.000 2.546 131 G HA2 0.390 4.350 3.960 0.000 0.000 0.320 131 G HA3 0.390 4.350 3.960 0.000 0.000 0.320 131 G C -0.013 174.896 174.900 0.015 0.000 0.984 131 G CA -0.343 44.725 45.100 -0.053 0.000 1.183 131 G HN 0.304 nan 8.290 nan 0.000 0.443 132 I N 0.917 121.513 120.570 0.044 0.000 3.078 132 I HA 0.491 4.661 4.170 0.000 0.000 0.318 132 I C 0.605 176.766 176.117 0.073 0.000 1.016 132 I CA -0.321 61.026 61.300 0.078 0.000 1.130 132 I CB 1.628 39.700 38.000 0.121 0.000 1.397 132 I HN 0.494 nan 8.210 nan 0.000 0.570 133 K N 0.312 120.767 120.400 0.093 0.000 1.902 133 K HA 0.180 4.500 4.320 0.000 0.000 0.309 133 K C -0.506 176.140 176.600 0.078 0.000 0.941 133 K CA -0.747 55.580 56.287 0.066 0.000 0.607 133 K CB -0.117 32.411 32.500 0.048 0.000 3.432 133 K HN 0.483 nan 8.250 nan 0.000 1.214 134 E N 2.277 122.507 120.200 0.050 0.000 3.197 134 E HA -0.213 4.137 4.350 0.000 0.000 0.251 134 E C -0.136 176.502 176.600 0.064 0.000 0.912 134 E CA 0.456 56.871 56.400 0.024 0.000 0.960 134 E CB 0.302 30.014 29.700 0.020 0.000 0.897 134 E HN 0.288 nan 8.360 nan 0.000 0.550 135 Q N 3.474 123.227 119.800 -0.079 0.000 2.415 135 Q HA 0.045 4.385 4.340 0.000 0.000 0.206 135 Q C 0.318 176.155 176.000 -0.271 0.000 0.946 135 Q CA 0.128 55.700 55.803 -0.385 0.000 0.951 135 Q CB 0.109 28.387 28.738 -0.766 0.000 1.026 135 Q HN 0.612 nan 8.270 nan 0.000 0.510 136 L N 2.040 123.231 121.223 -0.054 0.000 2.672 136 L HA 0.195 4.535 4.340 0.000 0.000 0.238 136 L C 0.434 177.366 176.870 0.104 0.000 1.392 136 L CA 0.253 55.088 54.840 -0.008 0.000 1.238 136 L CB -0.369 41.657 42.059 -0.055 0.000 1.548 136 L HN 0.306 nan 8.230 nan 0.000 0.423 137 I N -4.511 116.221 120.570 0.270 0.000 2.870 137 I HA 0.184 4.354 4.170 0.000 0.000 0.312 137 I C -0.794 175.517 176.117 0.323 0.000 1.441 137 I CA -0.372 61.065 61.300 0.228 0.000 0.771 137 I CB -0.171 37.899 38.000 0.118 0.000 2.166 137 I HN -0.113 nan 8.210 nan 0.000 0.739 138 F N 3.770 123.720 119.950 -0.000 0.000 2.458 138 F HA 0.604 5.131 4.527 0.000 0.000 0.330 138 F C -1.513 174.299 175.800 0.020 0.000 1.082 138 F CA -2.433 55.578 58.000 0.020 0.000 0.995 138 F CB 1.027 40.061 39.000 0.057 0.000 1.170 138 F HN -0.124 nan 8.300 nan 0.000 0.478 139 P HA 0.070 nan 4.420 nan 0.000 0.255 139 P C -0.066 177.313 177.300 0.132 0.000 1.301 139 P CA 0.670 63.829 63.100 0.098 0.000 0.817 139 P CB 0.553 32.270 31.700 0.028 0.000 1.259 140 E N -1.118 119.207 120.200 0.208 0.000 2.603 140 E HA 0.165 4.515 4.350 0.000 0.000 0.218 140 E C 0.641 177.329 176.600 0.146 0.000 0.878 140 E CA -0.127 56.378 56.400 0.175 0.000 1.348 140 E CB 0.597 30.421 29.700 0.206 0.000 1.318 140 E HN 0.199 nan 8.360 nan 0.000 0.673 141 I N 2.708 123.379 120.570 0.168 0.000 2.441 141 I HA 0.168 4.338 4.170 0.000 0.000 0.287 141 I C -0.069 176.082 176.117 0.055 0.000 1.049 141 I CA 0.569 61.893 61.300 0.040 0.000 1.381 141 I CB 0.883 38.806 38.000 -0.128 0.000 1.409 141 I HN -0.206 nan 8.210 nan 0.000 0.523 142 T N 7.181 121.764 114.554 0.048 0.000 2.906 142 T HA 0.144 4.494 4.350 0.000 0.000 0.302 142 T C 0.510 175.276 174.700 0.110 0.000 1.002 142 T CA -0.240 61.904 62.100 0.072 0.000 0.988 142 T CB 1.048 69.944 68.868 0.047 0.000 0.972 142 T HN 0.426 nan 8.240 nan 0.000 0.447 143 Y N 2.734 123.024 120.300 -0.016 0.000 2.509 143 Y HA 0.029 4.579 4.550 0.000 0.000 0.293 143 Y C 0.966 176.859 175.900 -0.012 0.000 1.133 143 Y CA 0.546 58.635 58.100 -0.019 0.000 1.283 143 Y CB 0.234 38.684 38.460 -0.015 0.000 1.001 143 Y HN 0.537 nan 8.280 nan 0.000 0.555 144 D N 0.094 120.471 120.400 -0.039 0.000 2.706 144 D HA 0.089 4.729 4.640 0.000 0.000 0.236 144 D C 0.704 176.957 176.300 -0.078 0.000 1.231 144 D CA 0.214 54.146 54.000 -0.113 0.000 0.828 144 D CB 0.382 41.157 40.800 -0.043 0.000 1.015 144 D HN 0.291 nan 8.370 nan 0.000 0.484 145 M N 0.692 120.246 119.600 -0.076 0.000 5.927 145 M HA -0.063 4.417 4.480 0.000 0.000 0.698 145 M C -0.519 175.763 176.300 -0.029 0.000 2.482 145 M CA 0.216 55.489 55.300 -0.046 0.000 0.185 145 M CB -0.161 32.428 32.600 -0.019 0.000 1.377 145 M HN -0.058 nan 8.290 nan 0.000 0.742 146 V N -2.199 117.696 119.914 -0.033 0.000 6.942 146 V HA 0.729 4.849 4.120 0.000 0.000 0.217 146 V C 0.539 176.629 176.094 -0.006 0.000 1.638 146 V CA 0.697 63.000 62.300 0.004 0.000 0.756 146 V CB 0.336 32.203 31.823 0.072 0.000 1.773 146 V HN 0.259 nan 8.190 nan 0.000 0.336 147 D N -1.003 119.413 120.400 0.028 0.000 2.662 147 D HA 0.216 4.856 4.640 0.000 0.000 0.132 147 D C 0.953 177.299 176.300 0.076 0.000 1.465 147 D CA 0.320 54.334 54.000 0.023 0.000 1.524 147 D CB 0.200 41.008 40.800 0.014 0.000 1.871 147 D HN 0.654 nan 8.370 nan 0.000 0.213 148 K N -0.251 120.205 120.400 0.093 0.000 4.501 148 K HA 0.736 5.056 4.320 0.000 0.000 0.199 148 K C -0.699 175.979 176.600 0.130 0.000 1.152 148 K CA -0.122 56.241 56.287 0.126 0.000 1.896 148 K CB 0.384 32.916 32.500 0.053 0.000 2.663 148 K HN 0.076 nan 8.250 nan 0.000 0.544 149 T N -0.175 114.388 114.554 0.015 0.000 3.559 149 T HA 0.295 4.645 4.350 0.000 0.000 0.391 149 T C -1.423 173.235 174.700 -0.071 0.000 1.522 149 T CA -0.823 61.238 62.100 -0.064 0.000 1.159 149 T CB 2.129 70.893 68.868 -0.173 0.000 1.384 149 T HN 0.564 nan 8.240 nan 0.000 0.475 150 R N 0.888 121.331 120.500 -0.094 0.000 3.379 150 R HA 0.892 5.232 4.340 0.000 0.000 0.189 150 R C -0.162 176.087 176.300 -0.085 0.000 1.353 150 R CA -0.107 55.946 56.100 -0.078 0.000 0.804 150 R CB 0.951 31.214 30.300 -0.062 0.000 1.496 150 R HN 0.782 nan 8.270 nan 0.000 0.465 151 G N -0.193 108.571 108.800 -0.060 0.000 2.846 151 G HA2 0.623 4.583 3.960 0.000 0.000 0.299 151 G HA3 0.623 4.583 3.960 0.000 0.000 0.299 151 G C -1.340 173.569 174.900 0.014 0.000 1.242 151 G CA -0.339 44.748 45.100 -0.022 0.000 0.800 151 G HN 0.620 nan 8.290 nan 0.000 0.538 152 M N -1.216 118.422 119.600 0.064 0.000 3.098 152 M HA 0.446 4.926 4.480 0.000 0.000 0.257 152 M C -2.881 173.471 176.300 0.086 0.000 0.904 152 M CA -0.925 54.424 55.300 0.081 0.000 0.791 152 M CB 1.932 34.612 32.600 0.133 0.000 1.609 152 M HN 0.507 nan 8.290 nan 0.000 0.571 153 D N 1.306 121.743 120.400 0.062 0.000 2.498 153 D HA 0.772 5.412 4.640 0.000 0.000 0.247 153 D C -1.945 174.389 176.300 0.056 0.000 1.070 153 D CA -0.228 53.798 54.000 0.044 0.000 0.842 153 D CB 2.352 43.154 40.800 0.004 0.000 1.361 153 D HN 0.574 nan 8.370 nan 0.000 0.484 154 I N 1.794 122.403 120.570 0.065 0.000 2.465 154 I HA 0.225 4.395 4.170 0.000 0.000 0.291 154 I C 0.250 176.406 176.117 0.066 0.000 1.014 154 I CA -0.336 61.014 61.300 0.084 0.000 1.093 154 I CB 2.154 40.238 38.000 0.139 0.000 1.267 154 I HN 0.152 nan 8.210 nan 0.000 0.431 155 T N 6.372 120.960 114.554 0.057 0.000 2.799 155 T HA 0.593 4.943 4.350 0.000 0.000 0.286 155 T C 0.089 174.838 174.700 0.081 0.000 0.973 155 T CA -0.281 61.850 62.100 0.052 0.000 1.035 155 T CB 0.748 69.631 68.868 0.026 0.000 0.932 155 T HN 0.254 nan 8.240 nan 0.000 0.469 156 I N 3.428 124.071 120.570 0.122 0.000 2.321 156 I HA 0.354 4.524 4.170 0.000 0.000 0.291 156 I C -0.555 175.631 176.117 0.115 0.000 0.998 156 I CA -0.733 60.653 61.300 0.143 0.000 1.227 156 I CB 1.227 39.385 38.000 0.263 0.000 1.368 156 I HN 0.292 nan 8.210 nan 0.000 0.466 157 V N 5.196 125.149 119.914 0.065 0.000 2.459 157 V HA 0.633 4.753 4.120 0.000 0.000 0.295 157 V C -0.022 176.096 176.094 0.041 0.000 1.029 157 V CA -0.416 61.913 62.300 0.048 0.000 0.874 157 V CB 1.802 33.635 31.823 0.017 0.000 0.985 157 V HN 0.847 nan 8.190 nan 0.000 0.438 158 T N -1.073 113.516 114.554 0.059 0.000 2.982 158 T HA 0.262 4.612 4.350 0.000 0.000 0.321 158 T C 0.604 175.338 174.700 0.058 0.000 1.229 158 T CA 0.131 62.266 62.100 0.059 0.000 1.044 158 T CB 1.616 70.537 68.868 0.088 0.000 1.184 158 T HN 0.784 nan 8.240 nan 0.000 0.477 159 T N -0.280 114.303 114.554 0.048 0.000 3.155 159 T HA 0.233 4.583 4.350 0.000 0.000 0.264 159 T C 1.120 175.856 174.700 0.059 0.000 1.160 159 T CA 0.197 62.325 62.100 0.046 0.000 1.075 159 T CB -0.888 68.000 68.868 0.034 0.000 0.921 159 T HN 1.234 nan 8.240 nan 0.000 0.533 160 A N 1.474 124.336 122.820 0.071 0.000 2.540 160 A HA 0.176 4.496 4.320 0.000 0.000 0.264 160 A C 1.528 179.172 177.584 0.100 0.000 1.080 160 A CA 0.209 52.301 52.037 0.091 0.000 0.776 160 A CB -0.210 18.857 19.000 0.111 0.000 1.011 160 A HN 0.640 nan 8.150 nan 0.000 0.514 161 K N 2.022 122.488 120.400 0.110 0.000 1.965 161 K HA -0.094 4.226 4.320 0.000 0.000 0.214 161 K C 1.070 177.730 176.600 0.100 0.000 1.046 161 K CA 1.809 58.156 56.287 0.100 0.000 0.944 161 K CB -0.194 32.372 32.500 0.110 0.000 0.726 161 K HN 0.827 nan 8.250 nan 0.000 0.441 162 T N -0.971 113.654 114.554 0.117 0.000 2.934 162 T HA 0.171 4.521 4.350 0.000 0.000 0.283 162 T C 0.450 175.225 174.700 0.126 0.000 1.005 162 T CA -0.883 61.282 62.100 0.108 0.000 1.041 162 T CB 1.420 70.349 68.868 0.101 0.000 1.042 162 T HN 0.084 nan 8.240 nan 0.000 0.505 163 D N 0.038 120.504 120.400 0.111 0.000 2.264 163 D HA -0.102 4.538 4.640 0.000 0.000 0.208 163 D C 1.650 178.032 176.300 0.137 0.000 0.966 163 D CA 0.793 54.867 54.000 0.125 0.000 0.864 163 D CB 0.051 40.906 40.800 0.093 0.000 0.933 163 D HN 0.832 nan 8.370 nan 0.000 0.499 164 E N 1.534 121.808 120.200 0.124 0.000 2.007 164 E HA -0.250 4.100 4.350 0.000 0.000 0.203 164 E C 1.682 178.407 176.600 0.208 0.000 1.020 164 E CA 1.334 57.811 56.400 0.128 0.000 0.845 164 E CB 0.043 29.804 29.700 0.101 0.000 0.779 164 E HN 0.225 nan 8.360 nan 0.000 0.466 165 E N 0.262 120.636 120.200 0.290 0.000 2.171 165 E HA -0.259 4.091 4.350 0.000 0.000 0.197 165 E C 1.929 178.665 176.600 0.225 0.000 0.997 165 E CA 0.921 57.551 56.400 0.383 0.000 0.810 165 E CB -0.227 29.683 29.700 0.351 0.000 0.738 165 E HN 0.404 nan 8.360 nan 0.000 0.467 166 A N 1.731 124.663 122.820 0.186 0.000 1.829 166 A HA -0.289 4.031 4.320 0.000 0.000 0.216 166 A C 2.098 179.776 177.584 0.157 0.000 1.207 166 A CA 1.927 54.063 52.037 0.166 0.000 0.622 166 A CB -0.779 18.335 19.000 0.190 0.000 0.846 166 A HN 0.175 nan 8.150 nan 0.000 0.447 167 R N -0.450 120.158 120.500 0.179 0.000 2.159 167 R HA -0.270 4.070 4.340 0.000 0.000 0.249 167 R C 2.219 178.565 176.300 0.077 0.000 1.136 167 R CA 2.329 58.536 56.100 0.177 0.000 0.951 167 R CB -0.722 29.702 30.300 0.206 0.000 0.876 167 R HN 0.525 nan 8.270 nan 0.000 0.440 168 A N 1.101 123.988 122.820 0.112 0.000 1.862 168 A HA -0.254 4.066 4.320 0.000 0.000 0.214 168 A C 2.022 179.636 177.584 0.051 0.000 1.228 168 A CA 1.742 53.845 52.037 0.109 0.000 0.665 168 A CB -1.308 17.900 19.000 0.346 0.000 0.845 168 A HN 0.487 nan 8.150 nan 0.000 0.459 169 L N 0.124 121.385 121.223 0.063 0.000 2.017 169 L HA -0.293 4.047 4.340 0.000 0.000 0.234 169 L C 2.270 179.164 176.870 0.041 0.000 1.097 169 L CA 2.649 57.508 54.840 0.031 0.000 0.816 169 L CB -1.248 40.835 42.059 0.039 0.000 0.914 169 L HN 0.533 nan 8.230 nan 0.000 0.444 170 L N -1.053 120.196 121.223 0.043 0.000 2.107 170 L HA -0.423 3.917 4.340 0.000 0.000 0.240 170 L C 2.784 179.647 176.870 -0.012 0.000 1.115 170 L CA 2.457 57.301 54.840 0.008 0.000 0.840 170 L CB -1.108 40.928 42.059 -0.038 0.000 0.935 170 L HN 0.604 nan 8.230 nan 0.000 0.449 171 Q N -0.484 119.270 119.800 -0.076 0.000 2.079 171 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 171 Q C 2.386 178.335 176.000 -0.085 0.000 0.974 171 Q CA 1.935 57.649 55.803 -0.149 0.000 0.840 171 Q CB 0.043 28.520 28.738 -0.435 0.000 0.898 171 Q HN 0.679 nan 8.270 nan 0.000 0.430 172 S N 0.623 116.288 115.700 -0.058 0.000 2.369 172 S HA -0.285 4.185 4.470 0.000 0.000 0.225 172 S C 1.843 176.441 174.600 -0.002 0.000 1.043 172 S CA 1.688 59.869 58.200 -0.030 0.000 1.074 172 S CB -0.589 62.600 63.200 -0.018 0.000 0.962 172 S HN 0.444 nan 8.310 nan 0.000 0.433 173 M N 2.269 121.892 119.600 0.040 0.000 2.530 173 M HA 0.200 4.680 4.480 0.000 0.000 0.261 173 M C 0.807 177.126 176.300 0.032 0.000 1.067 173 M CA 0.883 56.227 55.300 0.074 0.000 1.071 173 M CB -0.945 31.748 32.600 0.155 0.000 1.405 173 M HN 0.772 nan 8.290 nan 0.000 0.478 174 G N 0.697 109.503 108.800 0.010 0.000 3.239 174 G HA2 0.315 4.275 3.960 0.000 0.000 0.666 174 G HA3 0.315 4.275 3.960 0.000 0.000 0.666 174 G C -1.996 172.915 174.900 0.018 0.000 1.313 174 G CA -0.464 44.639 45.100 0.004 0.000 1.001 174 G HN 0.756 nan 8.290 nan 0.000 0.573 175 L N 4.090 125.334 121.223 0.035 0.000 2.902 175 L HA 0.748 5.088 4.340 0.000 0.000 0.261 175 L C -2.621 174.373 176.870 0.205 0.000 0.928 175 L CA -1.272 53.635 54.840 0.112 0.000 1.024 175 L CB 2.291 44.421 42.059 0.119 0.000 1.629 175 L HN 0.413 nan 8.230 nan 0.000 0.478 176 P HA 0.347 nan 4.420 nan 0.000 0.287 176 P C -1.305 176.240 177.300 0.407 0.000 1.307 176 P CA 0.003 63.292 63.100 0.316 0.000 0.777 176 P CB 0.350 32.300 31.700 0.417 0.000 0.883 177 F N 2.725 122.676 119.950 0.001 0.000 2.436 177 F HA 0.373 4.900 4.527 0.000 0.000 0.340 177 F C 1.441 177.218 175.800 -0.039 0.000 1.113 177 F CA -0.943 57.052 58.000 -0.008 0.000 1.022 177 F CB 1.731 40.724 39.000 -0.011 0.000 1.128 177 F HN 0.090 nan 8.300 nan 0.000 0.466 178 R N 4.138 124.668 120.500 0.050 0.000 2.612 178 R HA 0.163 4.503 4.340 0.000 0.000 0.273 178 R C 0.065 176.381 176.300 0.026 0.000 1.376 178 R CA -0.205 55.890 56.100 -0.010 0.000 1.171 178 R CB 0.276 30.542 30.300 -0.058 0.000 1.151 178 R HN 0.632 nan 8.270 nan 0.000 0.560 179 K N 0.000 120.427 120.400 0.045 0.000 2.780 179 K HA 0.000 4.320 4.320 0.000 0.000 0.191 179 K CA 0.000 56.313 56.287 0.044 0.000 0.838 179 K CB 0.000 32.526 32.500 0.043 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543