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 3cq6_1_A DATA FIRST_RESID 3 DATA SEQUENCE KITLSDLPLR EELRGEHAYG APQLNVDIRL NTNENPYPPS EALVADLVAT DATA SEQUENCE VDKIATELNR YPERDAVELR DELAAYITKQ TGVAVTRDNL WAANGSNEIL DATA SEQUENCE QQLLQAFGGP GRTALGFQPS YSMHPILAKG THTEFIAVSR GADFRIDMDV DATA SEQUENCE ALEEIRAKQP DIVFVTTPNN PTGDVTSLDD VERIINVAPG IVIVDEAYAE DATA SEQUENCE FSPSPSATTL LEKYPTKLVV SRTMSXAFDF AGGRLGYFVA NPAFIDAVML DATA SEQUENCE VRLPYHLSAL SQAAAIVALR HSADTLGTVE KLSVERVRVA ARLEELGYAV DATA SEQUENCE VPSESNFVFF GDFSDQHAAW QAFLDRGVLI RDVGIAGHLR TTIGVPEEND DATA SEQUENCE AFLDAAAEII KLNL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.502 32.500 0.003 0.000 1.064 4 I N -1.342 119.229 120.570 0.002 0.000 2.957 4 I HA 0.885 5.056 4.170 0.002 0.000 0.310 4 I C 0.454 176.571 176.117 0.000 0.000 1.063 4 I CA -0.843 60.458 61.300 0.001 0.000 1.033 4 I CB 2.549 40.549 38.000 0.001 0.000 1.230 4 I HN 0.648 nan 8.210 nan 0.000 0.447 5 T N 0.397 114.950 114.554 -0.001 0.000 2.944 5 T HA 0.356 4.707 4.350 0.002 0.000 0.284 5 T C 0.729 175.426 174.700 -0.005 0.000 1.010 5 T CA -0.713 61.385 62.100 -0.003 0.000 1.025 5 T CB 1.639 70.504 68.868 -0.004 0.000 1.079 5 T HN 0.650 nan 8.240 nan 0.000 0.516 6 L N 2.010 123.228 121.223 -0.009 0.000 2.079 6 L HA -0.047 4.294 4.340 0.002 0.000 0.210 6 L C 2.743 179.606 176.870 -0.011 0.000 1.081 6 L CA 2.412 57.245 54.840 -0.012 0.000 0.752 6 L CB -1.377 40.670 42.059 -0.020 0.000 0.896 6 L HN 0.971 nan 8.230 nan 0.000 0.433 7 S N -1.795 113.898 115.700 -0.011 0.000 2.442 7 S HA -0.155 4.316 4.470 0.002 0.000 0.236 7 S C 1.502 176.099 174.600 -0.006 0.000 1.007 7 S CA 1.101 59.295 58.200 -0.009 0.000 0.965 7 S CB -0.594 62.601 63.200 -0.009 0.000 0.773 7 S HN 0.485 nan 8.310 nan 0.000 0.504 8 D N 1.286 121.684 120.400 -0.004 0.000 2.347 8 D HA 0.185 4.826 4.640 0.002 0.000 0.215 8 D C 0.497 176.796 176.300 -0.001 0.000 0.976 8 D CA 0.326 54.324 54.000 -0.002 0.000 0.884 8 D CB -0.073 40.726 40.800 -0.001 0.000 0.915 8 D HN 0.435 nan 8.370 nan 0.000 0.526 9 L N 1.870 123.092 121.223 -0.002 0.000 2.357 9 L HA 0.232 4.573 4.340 0.002 0.000 0.273 9 L C -1.700 175.170 176.870 -0.001 0.000 1.080 9 L CA -1.674 53.166 54.840 -0.000 0.000 0.803 9 L CB 0.988 43.047 42.059 -0.000 0.000 1.174 9 L HN -0.246 nan 8.230 nan 0.000 0.443 10 P HA 0.070 nan 4.420 nan 0.000 0.237 10 P C -0.177 177.126 177.300 0.004 0.000 1.723 10 P CA -0.347 62.754 63.100 0.002 0.000 0.882 10 P CB -0.013 31.689 31.700 0.003 0.000 1.810 11 L N 0.871 122.096 121.223 0.003 0.000 2.514 11 L HA 0.011 4.352 4.340 0.002 0.000 0.280 11 L C 0.893 177.768 176.870 0.008 0.000 1.223 11 L CA 0.220 55.063 54.840 0.005 0.000 0.864 11 L CB 0.056 42.113 42.059 -0.003 0.000 1.118 11 L HN 0.072 nan 8.230 nan 0.000 0.494 12 R N 2.922 123.433 120.500 0.018 0.000 2.697 12 R HA -0.095 4.246 4.340 0.002 0.000 0.265 12 R C 0.915 177.226 176.300 0.019 0.000 1.009 12 R CA 0.079 56.194 56.100 0.026 0.000 1.099 12 R CB 0.293 30.626 30.300 0.055 0.000 0.965 12 R HN 0.655 nan 8.270 nan 0.000 0.428 13 E N 2.119 122.329 120.200 0.017 0.000 2.150 13 E HA -0.193 4.158 4.350 0.002 0.000 0.193 13 E C 1.531 178.137 176.600 0.010 0.000 0.985 13 E CA 1.483 57.888 56.400 0.009 0.000 0.814 13 E CB 0.150 29.854 29.700 0.008 0.000 0.752 13 E HN 0.610 nan 8.360 nan 0.000 0.466 14 E N 0.388 120.602 120.200 0.024 0.000 2.418 14 E HA -0.160 4.191 4.350 0.002 0.000 0.197 14 E C 1.582 178.184 176.600 0.005 0.000 1.026 14 E CA 0.658 57.072 56.400 0.022 0.000 0.862 14 E CB -0.194 29.534 29.700 0.047 0.000 0.799 14 E HN 0.384 nan 8.360 nan 0.000 0.518 15 L N 0.544 121.767 121.223 0.001 0.000 2.567 15 L HA 0.140 4.480 4.340 0.002 0.000 0.225 15 L C 0.967 177.813 176.870 -0.040 0.000 1.119 15 L CA -0.309 54.520 54.840 -0.019 0.000 0.871 15 L CB -0.003 42.050 42.059 -0.011 0.000 1.036 15 L HN -0.154 nan 8.230 nan 0.000 0.459 16 R N 1.154 121.635 120.500 -0.032 0.000 2.570 16 R HA 0.124 4.465 4.340 0.002 0.000 0.277 16 R C 1.112 177.370 176.300 -0.070 0.000 1.039 16 R CA 0.665 56.738 56.100 -0.044 0.000 1.065 16 R CB -0.287 29.997 30.300 -0.027 0.000 0.964 16 R HN 0.314 nan 8.270 nan 0.000 0.428 17 G N 2.089 110.825 108.800 -0.106 0.000 2.258 17 G HA2 -0.271 3.690 3.960 0.002 0.000 0.274 17 G HA3 -0.271 3.690 3.960 0.002 0.000 0.274 17 G C 0.073 174.824 174.900 -0.247 0.000 1.021 17 G CA 0.424 45.429 45.100 -0.159 0.000 0.798 17 G HN 0.537 nan 8.290 nan 0.000 0.507 18 E N -0.489 119.565 120.200 -0.244 0.000 2.254 18 E HA 0.637 4.988 4.350 0.002 0.000 0.261 18 E C -0.039 176.314 176.600 -0.412 0.000 1.051 18 E CA -0.446 55.821 56.400 -0.222 0.000 0.902 18 E CB 0.862 30.507 29.700 -0.091 0.000 1.168 18 E HN 0.587 nan 8.360 nan 0.000 0.423 19 H N -1.122 117.938 119.070 -0.016 0.000 2.690 19 H HA 0.530 5.087 4.556 0.002 0.000 0.368 19 H C -0.547 174.777 175.328 -0.007 0.000 1.150 19 H CA -0.761 55.276 56.048 -0.018 0.000 1.174 19 H CB 1.755 31.498 29.762 -0.032 0.000 1.684 19 H HN 0.546 nan 8.280 nan 0.000 0.538 20 A N 2.058 124.949 122.820 0.118 0.000 2.440 20 A HA 0.187 4.508 4.320 0.002 0.000 0.251 20 A C -0.803 176.829 177.584 0.079 0.000 1.089 20 A CA -0.155 51.930 52.037 0.080 0.000 0.779 20 A CB -0.290 18.740 19.000 0.051 0.000 1.022 20 A HN 0.709 nan 8.150 nan 0.000 0.492 21 Y N 1.718 122.001 120.300 -0.028 0.000 2.304 21 Y HA 0.491 5.042 4.550 0.001 0.000 0.327 21 Y C 0.574 176.447 175.900 -0.046 0.000 1.209 21 Y CA 0.795 58.862 58.100 -0.055 0.000 1.299 21 Y CB 0.833 39.242 38.460 -0.087 0.000 1.249 21 Y HN 1.290 nan 8.280 nan 0.000 0.519 22 G N 2.697 110.864 108.800 -1.055 0.000 2.306 22 G HA2 0.422 4.383 3.960 0.002 0.000 0.340 22 G HA3 0.422 4.383 3.960 0.002 0.000 0.340 22 G C -1.626 172.977 174.900 -0.496 0.000 1.630 22 G CA -0.638 44.001 45.100 -0.769 0.000 0.937 22 G HN 1.034 nan 8.290 nan 0.000 0.693 23 A N 3.018 125.619 122.820 -0.365 0.000 2.462 23 A HA 0.719 5.040 4.320 0.002 0.000 0.243 23 A C -1.078 176.449 177.584 -0.095 0.000 1.076 23 A CA -0.618 51.300 52.037 -0.198 0.000 0.773 23 A CB -0.315 18.622 19.000 -0.105 0.000 1.010 23 A HN 0.744 nan 8.150 nan 0.000 0.493 24 P HA 0.011 nan 4.420 nan 0.000 0.262 24 P C -0.835 176.493 177.300 0.047 0.000 1.182 24 P CA 0.391 63.512 63.100 0.034 0.000 0.761 24 P CB 0.308 32.096 31.700 0.145 0.000 0.795 25 Q N 2.558 122.374 119.800 0.027 0.000 2.566 25 Q HA 0.326 4.667 4.340 0.002 0.000 0.221 25 Q C -0.356 175.662 176.000 0.030 0.000 1.195 25 Q CA -0.178 55.639 55.803 0.023 0.000 0.967 25 Q CB 0.104 28.847 28.738 0.009 0.000 1.337 25 Q HN 0.449 nan 8.270 nan 0.000 0.553 26 L N 1.964 123.211 121.223 0.039 0.000 2.322 26 L HA 0.330 4.671 4.340 0.002 0.000 0.281 26 L C 0.230 177.107 176.870 0.012 0.000 1.014 26 L CA -0.819 54.039 54.840 0.030 0.000 0.815 26 L CB 1.319 43.401 42.059 0.040 0.000 1.247 26 L HN 0.367 nan 8.230 nan 0.000 0.421 27 N N 2.686 121.387 118.700 0.003 0.000 3.124 27 N HA 0.192 4.933 4.740 0.002 0.000 0.284 27 N C -0.881 174.624 175.510 -0.009 0.000 1.209 27 N CA 0.034 53.083 53.050 -0.002 0.000 1.149 27 N CB 0.378 38.864 38.487 -0.002 0.000 1.434 27 N HN 0.290 nan 8.380 nan 0.000 0.529 28 V N 1.212 121.119 119.914 -0.011 0.000 2.966 28 V HA 0.205 4.326 4.120 0.002 0.000 0.317 28 V C 1.023 177.110 176.094 -0.012 0.000 1.070 28 V CA -0.540 61.750 62.300 -0.018 0.000 1.008 28 V CB 1.872 33.678 31.823 -0.028 0.000 1.070 28 V HN 0.446 nan 8.190 nan 0.000 0.457 29 D N 1.522 121.915 120.400 -0.011 0.000 2.183 29 D HA 0.009 4.650 4.640 0.002 0.000 0.203 29 D C 0.357 176.655 176.300 -0.004 0.000 0.969 29 D CA 1.105 55.101 54.000 -0.007 0.000 0.842 29 D CB 0.155 40.952 40.800 -0.005 0.000 0.957 29 D HN 0.268 nan 8.370 nan 0.000 0.484 30 I N 1.630 122.200 120.570 0.001 0.000 2.405 30 I HA 0.280 4.451 4.170 0.002 0.000 0.280 30 I C -0.089 176.028 176.117 -0.000 0.000 1.027 30 I CA -0.490 60.814 61.300 0.006 0.000 1.161 30 I CB 0.964 38.984 38.000 0.034 0.000 1.300 30 I HN -0.077 nan 8.210 nan 0.000 0.463 31 R N 7.419 127.913 120.500 -0.011 0.000 2.215 31 R HA 0.592 4.933 4.340 0.002 0.000 0.337 31 R C -0.985 175.300 176.300 -0.025 0.000 1.010 31 R CA -0.324 55.770 56.100 -0.010 0.000 0.871 31 R CB 0.598 30.895 30.300 -0.006 0.000 1.134 31 R HN 0.660 nan 8.270 nan 0.000 0.477 32 L N 5.517 126.718 121.223 -0.037 0.000 3.186 32 L HA 0.223 4.564 4.340 0.002 0.000 0.317 32 L C 0.366 177.197 176.870 -0.065 0.000 1.296 32 L CA -0.333 54.462 54.840 -0.076 0.000 0.870 32 L CB 0.563 42.531 42.059 -0.153 0.000 1.302 32 L HN 0.652 nan 8.230 nan 0.000 0.590 33 N N -1.383 117.307 118.700 -0.018 0.000 2.181 33 N HA -0.001 4.740 4.740 0.002 0.000 0.207 33 N C 0.868 176.374 175.510 -0.006 0.000 1.182 33 N CA 0.625 53.677 53.050 0.003 0.000 0.893 33 N CB 0.469 38.989 38.487 0.056 0.000 1.032 33 N HN 0.233 nan 8.380 nan 0.000 0.513 34 T N -3.581 110.974 114.554 0.003 0.000 3.209 34 T HA 0.257 4.608 4.350 0.002 0.000 0.295 34 T C -0.127 174.603 174.700 0.050 0.000 0.977 34 T CA -0.416 61.699 62.100 0.024 0.000 0.922 34 T CB -0.181 68.710 68.868 0.039 0.000 1.152 34 T HN -0.037 nan 8.240 nan 0.000 0.527 35 N N 1.302 120.030 118.700 0.046 0.000 2.782 35 N HA -0.132 4.609 4.740 0.002 0.000 0.251 35 N C -0.637 174.981 175.510 0.178 0.000 1.101 35 N CA 0.908 54.038 53.050 0.133 0.000 0.764 35 N CB -1.539 37.081 38.487 0.221 0.000 1.122 35 N HN 0.749 nan 8.380 nan 0.000 0.561 36 E N 0.567 120.837 120.200 0.117 0.000 2.373 36 E HA 0.136 4.487 4.350 0.002 0.000 0.267 36 E C 0.634 177.324 176.600 0.151 0.000 1.032 36 E CA -0.602 55.875 56.400 0.128 0.000 0.889 36 E CB 0.481 30.229 29.700 0.079 0.000 0.984 36 E HN 0.125 nan 8.360 nan 0.000 0.425 37 N N 3.718 122.545 118.700 0.213 0.000 2.440 37 N HA -0.017 4.724 4.740 0.002 0.000 0.265 37 N C -1.681 173.913 175.510 0.140 0.000 1.239 37 N CA -1.300 51.895 53.050 0.240 0.000 0.909 37 N CB 0.788 39.455 38.487 0.301 0.000 1.066 37 N HN 0.299 nan 8.380 nan 0.000 0.474 38 P HA -0.009 nan 4.420 nan 0.000 0.245 38 P C -0.484 176.699 177.300 -0.195 0.000 1.206 38 P CA 0.461 63.489 63.100 -0.119 0.000 0.781 38 P CB 0.051 31.603 31.700 -0.246 0.000 0.994 39 Y N 1.694 122.037 120.300 0.072 0.000 2.316 39 Y HA 0.314 4.864 4.550 0.001 0.000 0.331 39 Y C -1.711 174.226 175.900 0.062 0.000 1.083 39 Y CA -2.648 55.489 58.100 0.061 0.000 1.206 39 Y CB -0.147 38.351 38.460 0.063 0.000 1.195 39 Y HN -0.065 nan 8.280 nan 0.000 0.497 40 P HA 0.084 nan 4.420 nan 0.000 0.272 40 P C -2.501 174.883 177.300 0.140 0.000 1.223 40 P CA -1.156 62.021 63.100 0.129 0.000 0.784 40 P CB 0.037 31.791 31.700 0.090 0.000 0.923 41 P HA -0.027 nan 4.420 nan 0.000 0.265 41 P C 0.090 177.423 177.300 0.055 0.000 1.187 41 P CA 0.292 63.457 63.100 0.108 0.000 0.766 41 P CB 0.065 31.841 31.700 0.128 0.000 0.820 42 S N 1.413 117.125 115.700 0.019 0.000 2.576 42 S HA 0.010 4.481 4.470 0.002 0.000 0.272 42 S C 1.107 175.687 174.600 -0.034 0.000 1.352 42 S CA -0.221 57.974 58.200 -0.008 0.000 1.021 42 S CB 0.395 63.578 63.200 -0.028 0.000 0.887 42 S HN 0.464 nan 8.310 nan 0.000 0.542 43 E N 1.465 121.654 120.200 -0.019 0.000 2.110 43 E HA -0.141 4.209 4.350 0.002 0.000 0.193 43 E C 2.374 178.943 176.600 -0.051 0.000 0.988 43 E CA 1.194 57.581 56.400 -0.022 0.000 0.804 43 E CB -0.483 29.215 29.700 -0.003 0.000 0.745 43 E HN 0.831 nan 8.360 nan 0.000 0.458 44 A N 1.447 124.230 122.820 -0.060 0.000 1.908 44 A HA -0.184 4.137 4.320 0.002 0.000 0.218 44 A C 2.182 179.587 177.584 -0.298 0.000 1.181 44 A CA 1.103 53.098 52.037 -0.069 0.000 0.627 44 A CB -0.631 18.392 19.000 0.039 0.000 0.818 44 A HN 0.283 nan 8.150 nan 0.000 0.445 45 L N -0.406 120.495 121.223 -0.537 0.000 2.056 45 L HA -0.112 4.229 4.340 0.002 0.000 0.207 45 L C 2.393 179.099 176.870 -0.273 0.000 1.078 45 L CA 1.335 55.724 54.840 -0.753 0.000 0.749 45 L CB -0.180 41.599 42.059 -0.468 0.000 0.901 45 L HN 0.213 nan 8.230 nan 0.000 0.433 46 V N 0.256 120.088 119.914 -0.135 0.000 2.295 46 V HA -0.290 3.831 4.120 0.002 0.000 0.246 46 V C 2.822 178.897 176.094 -0.033 0.000 1.049 46 V CA 1.715 63.988 62.300 -0.045 0.000 1.024 46 V CB -1.056 30.757 31.823 -0.017 0.000 0.648 46 V HN 0.598 nan 8.190 nan 0.000 0.447 47 A N -0.125 122.673 122.820 -0.037 0.000 1.908 47 A HA -0.314 4.007 4.320 0.002 0.000 0.218 47 A C 2.124 179.710 177.584 0.004 0.000 1.181 47 A CA 2.175 54.207 52.037 -0.009 0.000 0.627 47 A CB -0.732 18.268 19.000 -0.000 0.000 0.818 47 A HN 0.564 nan 8.150 nan 0.000 0.445 48 D N -0.438 119.965 120.400 0.005 0.000 2.104 48 D HA -0.149 4.492 4.640 0.002 0.000 0.194 48 D C 1.828 178.147 176.300 0.032 0.000 0.994 48 D CA 1.405 55.437 54.000 0.054 0.000 0.830 48 D CB -0.310 40.593 40.800 0.172 0.000 0.959 48 D HN 0.244 nan 8.370 nan 0.000 0.452 49 L N 0.351 121.581 121.223 0.011 0.000 1.989 49 L HA -0.157 4.184 4.340 0.002 0.000 0.211 49 L C 2.544 179.426 176.870 0.020 0.000 1.071 49 L CA 1.478 56.332 54.840 0.024 0.000 0.749 49 L CB -0.874 41.208 42.059 0.039 0.000 0.890 49 L HN -0.040 nan 8.230 nan 0.000 0.431 50 V N 0.181 120.103 119.914 0.013 0.000 2.287 50 V HA -0.343 3.778 4.120 0.002 0.000 0.248 50 V C 2.807 178.907 176.094 0.009 0.000 1.053 50 V CA 1.812 64.118 62.300 0.010 0.000 1.027 50 V CB -1.471 30.356 31.823 0.006 0.000 0.646 50 V HN 0.642 nan 8.190 nan 0.000 0.447 51 A N -0.410 122.417 122.820 0.012 0.000 1.933 51 A HA -0.218 4.102 4.320 0.002 0.000 0.218 51 A C 2.377 179.968 177.584 0.010 0.000 1.175 51 A CA 2.470 54.514 52.037 0.012 0.000 0.628 51 A CB -0.877 18.133 19.000 0.016 0.000 0.814 51 A HN 0.528 nan 8.150 nan 0.000 0.444 52 T N -0.595 113.967 114.554 0.013 0.000 2.857 52 T HA -0.059 4.292 4.350 0.002 0.000 0.266 52 T C 1.849 176.552 174.700 0.005 0.000 1.048 52 T CA 1.321 63.426 62.100 0.009 0.000 1.139 52 T CB -0.289 68.586 68.868 0.012 0.000 0.874 52 T HN 0.150 nan 8.240 nan 0.000 0.455 53 V N 2.259 122.176 119.914 0.006 0.000 2.343 53 V HA -0.181 3.940 4.120 0.002 0.000 0.247 53 V C 2.541 178.634 176.094 -0.002 0.000 1.051 53 V CA 1.717 64.018 62.300 0.002 0.000 1.036 53 V CB -0.541 31.283 31.823 0.003 0.000 0.654 53 V HN 0.558 nan 8.190 nan 0.000 0.451 54 D N 0.105 120.505 120.400 0.000 0.000 2.158 54 D HA -0.264 4.377 4.640 0.002 0.000 0.197 54 D C 2.215 178.513 176.300 -0.002 0.000 0.995 54 D CA 1.816 55.815 54.000 -0.001 0.000 0.846 54 D CB 0.100 40.901 40.800 0.001 0.000 0.941 54 D HN 0.484 nan 8.370 nan 0.000 0.456 55 K N 0.307 120.706 120.400 -0.001 0.000 2.007 55 K HA -0.112 4.208 4.320 0.002 0.000 0.206 55 K C 2.552 179.149 176.600 -0.004 0.000 1.047 55 K CA 1.230 57.516 56.287 -0.002 0.000 0.937 55 K CB -0.208 32.291 32.500 -0.001 0.000 0.718 55 K HN 0.279 nan 8.250 nan 0.000 0.438 56 I N -1.942 118.625 120.570 -0.006 0.000 3.059 56 I HA 0.129 4.300 4.170 0.002 0.000 0.270 56 I C 2.020 178.129 176.117 -0.013 0.000 1.238 56 I CA 0.837 62.132 61.300 -0.008 0.000 1.478 56 I CB -0.031 37.963 38.000 -0.009 0.000 1.097 56 I HN -0.018 nan 8.210 nan 0.000 0.455 57 A N 2.099 124.912 122.820 -0.013 0.000 1.978 57 A HA -0.208 4.113 4.320 0.002 0.000 0.220 57 A C 2.466 180.038 177.584 -0.020 0.000 1.170 57 A CA 2.377 54.403 52.037 -0.018 0.000 0.636 57 A CB -1.535 17.456 19.000 -0.015 0.000 0.810 57 A HN 0.661 nan 8.150 nan 0.000 0.448 58 T N -2.257 112.287 114.554 -0.016 0.000 2.946 58 T HA -0.101 4.250 4.350 0.002 0.000 0.271 58 T C 1.029 175.718 174.700 -0.019 0.000 1.104 58 T CA 1.503 63.594 62.100 -0.016 0.000 1.114 58 T CB -0.213 68.649 68.868 -0.010 0.000 0.867 58 T HN 0.476 nan 8.240 nan 0.000 0.513 59 E N 0.427 120.615 120.200 -0.020 0.000 2.463 59 E HA 0.298 4.649 4.350 0.002 0.000 0.193 59 E C 1.736 178.313 176.600 -0.039 0.000 1.041 59 E CA -0.098 56.289 56.400 -0.022 0.000 0.879 59 E CB 0.035 29.728 29.700 -0.013 0.000 0.997 59 E HN 0.526 nan 8.360 nan 0.000 0.478 60 L N 1.911 123.106 121.223 -0.047 0.000 2.465 60 L HA -0.100 4.241 4.340 0.002 0.000 0.224 60 L C 1.827 178.636 176.870 -0.102 0.000 1.145 60 L CA 0.541 55.338 54.840 -0.070 0.000 0.834 60 L CB -0.337 41.685 42.059 -0.061 0.000 0.944 60 L HN 0.148 nan 8.230 nan 0.000 0.451 61 N N -0.038 118.611 118.700 -0.085 0.000 2.512 61 N HA -0.096 4.645 4.740 0.002 0.000 0.183 61 N C 0.648 176.081 175.510 -0.128 0.000 1.073 61 N CA 0.482 53.471 53.050 -0.101 0.000 0.911 61 N CB 0.034 38.484 38.487 -0.063 0.000 0.964 61 N HN 0.178 nan 8.380 nan 0.000 0.447 62 R N 0.232 120.668 120.500 -0.107 0.000 2.643 62 R HA 0.259 4.600 4.340 0.002 0.000 0.272 62 R C -0.391 175.814 176.300 -0.158 0.000 0.995 62 R CA -0.863 55.188 56.100 -0.083 0.000 1.032 62 R CB 0.220 30.514 30.300 -0.010 0.000 1.126 62 R HN 0.081 nan 8.270 nan 0.000 0.505 63 Y N 2.140 122.334 120.300 -0.176 0.000 2.578 63 Y HA 0.038 4.589 4.550 0.002 0.000 0.339 63 Y C -1.102 174.729 175.900 -0.115 0.000 1.231 63 Y CA -0.342 57.583 58.100 -0.291 0.000 1.461 63 Y CB -0.147 37.873 38.460 -0.733 0.000 1.323 63 Y HN 0.387 nan 8.280 nan 0.000 0.590 64 P HA -0.021 nan 4.420 nan 0.000 0.274 64 P C -0.542 176.888 177.300 0.216 0.000 1.246 64 P CA -0.487 62.685 63.100 0.119 0.000 0.795 64 P CB 0.645 32.401 31.700 0.093 0.000 1.006 65 E N 1.348 121.631 120.200 0.137 0.000 2.493 65 E HA -0.100 4.251 4.350 0.002 0.000 0.255 65 E C 1.171 177.869 176.600 0.162 0.000 0.999 65 E CA 0.269 56.752 56.400 0.140 0.000 0.934 65 E CB 0.262 30.006 29.700 0.073 0.000 0.940 65 E HN 0.361 nan 8.360 nan 0.000 0.473 66 R N 3.576 124.190 120.500 0.191 0.000 2.092 66 R HA -0.114 4.227 4.340 0.002 0.000 0.231 66 R C 0.407 176.769 176.300 0.103 0.000 1.119 66 R CA 1.299 57.470 56.100 0.119 0.000 0.970 66 R CB 0.340 30.595 30.300 -0.074 0.000 0.864 66 R HN 0.437 nan 8.270 nan 0.000 0.440 67 D N -0.346 120.118 120.400 0.107 0.000 2.349 67 D HA 0.116 4.757 4.640 0.002 0.000 0.214 67 D C 0.295 176.639 176.300 0.072 0.000 1.063 67 D CA 0.729 54.823 54.000 0.156 0.000 0.847 67 D CB 0.793 41.688 40.800 0.158 0.000 0.933 67 D HN 0.263 nan 8.370 nan 0.000 0.513 68 A N 0.356 123.181 122.820 0.007 0.000 2.687 68 A HA -0.233 4.088 4.320 0.002 0.000 0.299 68 A C 1.744 179.303 177.584 -0.041 0.000 1.497 68 A CA 0.500 52.499 52.037 -0.063 0.000 0.751 68 A CB -2.107 16.780 19.000 -0.187 0.000 1.048 68 A HN 0.193 nan 8.150 nan 0.000 0.464 69 V N -0.594 119.322 119.914 0.004 0.000 2.295 69 V HA -0.261 3.860 4.120 0.002 0.000 0.246 69 V C 2.351 178.438 176.094 -0.011 0.000 1.049 69 V CA 2.714 65.023 62.300 0.014 0.000 1.024 69 V CB -0.401 31.440 31.823 0.031 0.000 0.648 69 V HN 0.873 nan 8.190 nan 0.000 0.447 70 E N -0.268 119.919 120.200 -0.022 0.000 2.051 70 E HA -0.257 4.094 4.350 0.002 0.000 0.192 70 E C 2.195 178.758 176.600 -0.062 0.000 0.991 70 E CA 1.497 57.876 56.400 -0.034 0.000 0.799 70 E CB -0.177 29.504 29.700 -0.032 0.000 0.748 70 E HN 0.402 nan 8.360 nan 0.000 0.449 71 L N 1.439 122.610 121.223 -0.087 0.000 2.013 71 L HA -0.210 4.131 4.340 0.002 0.000 0.212 71 L C 2.207 178.992 176.870 -0.142 0.000 1.073 71 L CA 1.874 56.634 54.840 -0.133 0.000 0.753 71 L CB -0.357 41.604 42.059 -0.163 0.000 0.890 71 L HN 0.022 nan 8.230 nan 0.000 0.432 72 R N -0.570 119.864 120.500 -0.110 0.000 2.115 72 R HA -0.125 4.216 4.340 0.002 0.000 0.230 72 R C 1.952 178.220 176.300 -0.053 0.000 1.111 72 R CA 1.219 57.267 56.100 -0.086 0.000 0.976 72 R CB -0.481 29.802 30.300 -0.029 0.000 0.870 72 R HN 0.435 nan 8.270 nan 0.000 0.445 73 D N 0.629 121.007 120.400 -0.037 0.000 2.104 73 D HA -0.163 4.478 4.640 0.002 0.000 0.194 73 D C 1.788 178.070 176.300 -0.031 0.000 0.994 73 D CA 1.213 55.200 54.000 -0.022 0.000 0.830 73 D CB -0.018 40.772 40.800 -0.017 0.000 0.959 73 D HN 0.178 nan 8.370 nan 0.000 0.452 74 E N 0.223 120.389 120.200 -0.058 0.000 2.152 74 E HA -0.034 4.317 4.350 0.002 0.000 0.192 74 E C 2.552 179.116 176.600 -0.060 0.000 0.983 74 E CA 0.072 56.437 56.400 -0.058 0.000 0.818 74 E CB -0.247 29.401 29.700 -0.087 0.000 0.758 74 E HN 0.354 nan 8.360 nan 0.000 0.467 75 L N 0.673 121.815 121.223 -0.135 0.000 2.046 75 L HA -0.149 4.191 4.340 0.002 0.000 0.208 75 L C 2.521 179.372 176.870 -0.031 0.000 1.077 75 L CA 1.224 55.945 54.840 -0.197 0.000 0.747 75 L CB -0.510 41.303 42.059 -0.411 0.000 0.896 75 L HN 0.062 nan 8.230 nan 0.000 0.432 76 A N -0.060 122.752 122.820 -0.013 0.000 1.902 76 A HA -0.181 4.140 4.320 0.002 0.000 0.217 76 A C 2.534 180.139 177.584 0.035 0.000 1.181 76 A CA 1.723 53.779 52.037 0.031 0.000 0.623 76 A CB -0.745 18.273 19.000 0.029 0.000 0.818 76 A HN 0.402 nan 8.150 nan 0.000 0.443 77 A N -1.248 121.590 122.820 0.030 0.000 1.908 77 A HA -0.140 4.181 4.320 0.002 0.000 0.218 77 A C 2.164 179.778 177.584 0.050 0.000 1.181 77 A CA 1.797 53.852 52.037 0.031 0.000 0.627 77 A CB -0.884 18.132 19.000 0.027 0.000 0.818 77 A HN 0.812 nan 8.150 nan 0.000 0.445 78 Y N 0.515 120.809 120.300 -0.010 0.000 2.114 78 Y HA -0.198 4.352 4.550 0.001 0.000 0.284 78 Y C 2.051 177.981 175.900 0.050 0.000 1.143 78 Y CA 1.639 59.756 58.100 0.029 0.000 1.135 78 Y CB -0.229 38.268 38.460 0.062 0.000 0.980 78 Y HN 0.221 nan 8.280 nan 0.000 0.499 79 I N 0.157 120.673 120.570 -0.091 0.000 2.208 79 I HA -0.321 3.850 4.170 0.002 0.000 0.245 79 I C 2.237 178.270 176.117 -0.140 0.000 1.097 79 I CA 2.065 63.288 61.300 -0.128 0.000 1.363 79 I CB -1.621 36.443 38.000 0.106 0.000 1.051 79 I HN 0.313 nan 8.210 nan 0.000 0.413 80 T N 0.617 115.127 114.554 -0.072 0.000 2.684 80 T HA -0.254 4.097 4.350 0.002 0.000 0.267 80 T C 1.993 176.641 174.700 -0.087 0.000 1.036 80 T CA 1.845 63.913 62.100 -0.053 0.000 1.148 80 T CB -0.168 68.687 68.868 -0.022 0.000 0.863 80 T HN 0.318 nan 8.240 nan 0.000 0.436 81 K N 0.393 120.721 120.400 -0.119 0.000 2.057 81 K HA -0.139 4.182 4.320 0.002 0.000 0.206 81 K C 2.475 178.962 176.600 -0.187 0.000 1.050 81 K CA 1.280 57.492 56.287 -0.125 0.000 0.935 81 K CB -0.068 32.374 32.500 -0.097 0.000 0.715 81 K HN 0.150 nan 8.250 nan 0.000 0.439 82 Q N 0.378 119.969 119.800 -0.347 0.000 2.083 82 Q HA -0.093 4.248 4.340 0.002 0.000 0.198 82 Q C 1.669 177.550 176.000 -0.198 0.000 0.969 82 Q CA 2.383 57.960 55.803 -0.376 0.000 0.838 82 Q CB -0.136 28.126 28.738 -0.794 0.000 0.900 82 Q HN 0.434 nan 8.270 nan 0.000 0.436 83 T N -4.849 109.612 114.554 -0.155 0.000 3.001 83 T HA 0.368 4.719 4.350 0.002 0.000 0.251 83 T C 1.269 175.942 174.700 -0.046 0.000 1.040 83 T CA 0.443 62.500 62.100 -0.071 0.000 0.985 83 T CB 0.344 69.193 68.868 -0.032 0.000 1.011 83 T HN 0.537 nan 8.240 nan 0.000 0.509 84 G N 0.943 109.709 108.800 -0.055 0.000 2.148 84 G HA2 -0.213 3.748 3.960 0.002 0.000 0.254 84 G HA3 -0.213 3.748 3.960 0.002 0.000 0.254 84 G C -0.010 174.880 174.900 -0.017 0.000 0.981 84 G CA 0.085 45.165 45.100 -0.034 0.000 0.670 84 G HN 0.777 nan 8.290 nan 0.000 0.528 85 V N 1.061 120.968 119.914 -0.012 0.000 2.370 85 V HA 0.725 4.846 4.120 0.002 0.000 0.283 85 V C 0.890 176.990 176.094 0.010 0.000 1.023 85 V CA -0.480 61.824 62.300 0.007 0.000 0.857 85 V CB 1.366 33.202 31.823 0.022 0.000 0.985 85 V HN 1.109 nan 8.190 nan 0.000 0.443 86 A N 6.011 128.838 122.820 0.012 0.000 2.476 86 A HA 0.536 4.857 4.320 0.002 0.000 0.275 86 A C 0.049 177.651 177.584 0.031 0.000 1.133 86 A CA 0.066 52.112 52.037 0.016 0.000 0.797 86 A CB -0.265 18.743 19.000 0.013 0.000 1.081 86 A HN 1.309 nan 8.150 nan 0.000 0.510 87 V N 0.670 120.605 119.914 0.036 0.000 3.102 87 V HA 0.968 5.089 4.120 0.002 0.000 0.312 87 V C -0.035 176.088 176.094 0.047 0.000 1.135 87 V CA -0.036 62.296 62.300 0.053 0.000 1.022 87 V CB 1.509 33.377 31.823 0.076 0.000 1.056 87 V HN 1.224 nan 8.190 nan 0.000 0.436 88 T N -0.795 113.793 114.554 0.056 0.000 2.773 88 T HA 0.497 4.848 4.350 0.002 0.000 0.278 88 T C 0.929 175.665 174.700 0.059 0.000 1.011 88 T CA -0.178 61.951 62.100 0.048 0.000 1.014 88 T CB 1.858 70.753 68.868 0.044 0.000 1.293 88 T HN 1.081 nan 8.240 nan 0.000 0.554 89 R N 0.346 120.876 120.500 0.050 0.000 2.152 89 R HA -0.059 4.282 4.340 0.002 0.000 0.232 89 R C 1.002 177.357 176.300 0.090 0.000 1.117 89 R CA 1.764 57.899 56.100 0.058 0.000 0.981 89 R CB -0.897 29.430 30.300 0.045 0.000 0.870 89 R HN 0.540 nan 8.270 nan 0.000 0.451 90 D N 0.791 121.244 120.400 0.088 0.000 2.309 90 D HA -0.112 4.528 4.640 0.002 0.000 0.212 90 D C 0.838 177.220 176.300 0.137 0.000 0.968 90 D CA 0.855 54.918 54.000 0.105 0.000 0.882 90 D CB -0.173 40.677 40.800 0.084 0.000 0.918 90 D HN 0.433 nan 8.370 nan 0.000 0.503 91 N N -0.103 118.680 118.700 0.138 0.000 2.373 91 N HA 0.025 4.766 4.740 0.002 0.000 0.181 91 N C 0.216 175.841 175.510 0.193 0.000 1.082 91 N CA 0.063 53.221 53.050 0.181 0.000 0.885 91 N CB 1.063 39.643 38.487 0.155 0.000 0.977 91 N HN 0.145 nan 8.380 nan 0.000 0.462 92 L N -0.059 121.246 121.223 0.136 0.000 2.325 92 L HA 0.438 4.779 4.340 0.002 0.000 0.278 92 L C -0.715 176.199 176.870 0.074 0.000 1.023 92 L CA -0.394 54.498 54.840 0.086 0.000 0.811 92 L CB 2.138 44.234 42.059 0.063 0.000 1.249 92 L HN 0.048 nan 8.230 nan 0.000 0.431 93 W N 3.569 124.626 121.300 -0.405 0.000 3.097 93 W HA 0.769 5.430 4.660 0.002 0.000 0.335 93 W C -1.514 174.875 176.519 -0.216 0.000 1.114 93 W CA -0.857 56.240 57.345 -0.413 0.000 1.231 93 W CB 2.066 31.032 29.460 -0.824 0.000 1.388 93 W HN 0.606 nan 8.180 nan 0.000 0.485 94 A N 3.146 125.494 122.820 -0.786 0.000 2.356 94 A HA 0.988 5.309 4.320 0.002 0.000 0.323 94 A C -1.211 176.041 177.584 -0.553 0.000 1.119 94 A CA -0.171 51.581 52.037 -0.475 0.000 0.790 94 A CB 1.659 20.448 19.000 -0.352 0.000 1.273 94 A HN 1.145 nan 8.150 nan 0.000 0.452 95 A N 0.586 123.302 122.820 -0.173 0.000 2.515 95 A HA 0.648 4.969 4.320 0.002 0.000 0.299 95 A C -0.936 176.654 177.584 0.010 0.000 1.179 95 A CA -0.798 51.250 52.037 0.018 0.000 0.656 95 A CB 0.584 19.725 19.000 0.235 0.000 1.306 95 A HN 0.680 nan 8.150 nan 0.000 0.459 96 N N 1.246 119.988 118.700 0.070 0.000 2.819 96 N HA 0.407 5.148 4.740 0.002 0.000 0.284 96 N C 0.417 175.967 175.510 0.066 0.000 1.196 96 N CA 1.479 54.553 53.050 0.041 0.000 1.114 96 N CB 0.002 38.519 38.487 0.050 0.000 1.437 96 N HN 1.508 nan 8.380 nan 0.000 0.518 97 G N 0.281 109.117 108.800 0.060 0.000 2.730 97 G HA2 -0.242 3.719 3.960 0.002 0.000 0.686 97 G HA3 -0.242 3.719 3.960 0.002 0.000 0.686 97 G C 0.699 175.658 174.900 0.099 0.000 1.343 97 G CA -0.473 44.671 45.100 0.072 0.000 0.826 97 G HN 0.296 nan 8.290 nan 0.000 0.582 98 S N 0.164 115.916 115.700 0.088 0.000 2.400 98 S HA -0.160 4.311 4.470 0.002 0.000 0.232 98 S C 2.169 176.862 174.600 0.156 0.000 1.025 98 S CA 1.882 60.150 58.200 0.113 0.000 0.993 98 S CB -0.369 62.872 63.200 0.068 0.000 0.808 98 S HN 0.659 nan 8.310 nan 0.000 0.478 99 N N 0.747 119.529 118.700 0.137 0.000 2.036 99 N HA -0.188 4.553 4.740 0.002 0.000 0.195 99 N C 1.933 177.520 175.510 0.129 0.000 1.037 99 N CA 1.348 54.471 53.050 0.121 0.000 0.855 99 N CB -0.133 38.400 38.487 0.075 0.000 1.033 99 N HN 0.474 nan 8.380 nan 0.000 0.423 100 E N 0.585 120.868 120.200 0.139 0.000 2.106 100 E HA -0.125 4.226 4.350 0.002 0.000 0.192 100 E C 1.939 178.673 176.600 0.224 0.000 0.984 100 E CA 0.516 57.016 56.400 0.167 0.000 0.806 100 E CB 0.198 30.008 29.700 0.182 0.000 0.750 100 E HN 0.254 nan 8.360 nan 0.000 0.458 101 I N 1.126 121.847 120.570 0.252 0.000 2.163 101 I HA -0.305 3.866 4.170 0.002 0.000 0.243 101 I C 2.386 178.695 176.117 0.319 0.000 1.085 101 I CA 1.326 62.837 61.300 0.351 0.000 1.347 101 I CB -0.899 37.309 38.000 0.346 0.000 1.044 101 I HN 0.271 nan 8.210 nan 0.000 0.408 102 L N -0.252 121.124 121.223 0.254 0.000 2.072 102 L HA -0.201 4.140 4.340 0.002 0.000 0.205 102 L C 2.663 179.660 176.870 0.211 0.000 1.079 102 L CA 1.003 55.991 54.840 0.246 0.000 0.752 102 L CB -0.648 41.568 42.059 0.263 0.000 0.906 102 L HN 0.310 nan 8.230 nan 0.000 0.436 103 Q N 0.207 120.110 119.800 0.172 0.000 2.077 103 Q HA -0.300 4.041 4.340 0.002 0.000 0.206 103 Q C 2.236 178.321 176.000 0.141 0.000 0.989 103 Q CA 2.033 57.915 55.803 0.131 0.000 0.853 103 Q CB -0.023 28.776 28.738 0.102 0.000 0.907 103 Q HN 0.546 nan 8.270 nan 0.000 0.418 104 Q N -0.098 119.810 119.800 0.179 0.000 2.084 104 Q HA -0.135 4.206 4.340 0.002 0.000 0.202 104 Q C 2.269 178.374 176.000 0.176 0.000 0.978 104 Q CA 1.316 57.223 55.803 0.173 0.000 0.844 104 Q CB -0.039 28.848 28.738 0.249 0.000 0.898 104 Q HN 0.415 nan 8.270 nan 0.000 0.426 105 L N 0.219 121.579 121.223 0.229 0.000 2.046 105 L HA -0.217 4.123 4.340 0.002 0.000 0.208 105 L C 2.271 179.288 176.870 0.245 0.000 1.077 105 L CA 0.972 55.968 54.840 0.260 0.000 0.747 105 L CB -0.349 41.804 42.059 0.157 0.000 0.896 105 L HN 0.255 nan 8.230 nan 0.000 0.432 106 L N -0.870 120.460 121.223 0.178 0.000 2.083 106 L HA -0.245 4.095 4.340 0.002 0.000 0.209 106 L C 2.695 179.622 176.870 0.094 0.000 1.083 106 L CA 1.239 56.165 54.840 0.144 0.000 0.752 106 L CB -0.415 41.733 42.059 0.149 0.000 0.899 106 L HN 0.332 nan 8.230 nan 0.000 0.433 107 Q N -0.597 119.245 119.800 0.070 0.000 2.124 107 Q HA -0.199 4.142 4.340 0.002 0.000 0.202 107 Q C 2.312 178.277 176.000 -0.057 0.000 0.977 107 Q CA 1.732 57.547 55.803 0.020 0.000 0.850 107 Q CB -0.200 28.548 28.738 0.018 0.000 0.901 107 Q HN 0.585 nan 8.270 nan 0.000 0.429 108 A N -0.885 121.862 122.820 -0.122 0.000 1.984 108 A HA 0.024 4.345 4.320 0.002 0.000 0.214 108 A C 1.202 178.383 177.584 -0.671 0.000 1.173 108 A CA 0.683 52.462 52.037 -0.430 0.000 0.673 108 A CB 0.102 18.758 19.000 -0.573 0.000 0.830 108 A HN 0.315 nan 8.150 nan 0.000 0.453 109 F N -1.649 118.300 119.950 -0.001 0.000 2.789 109 F HA 0.338 4.866 4.527 0.002 0.000 0.320 109 F C 1.673 177.460 175.800 -0.021 0.000 1.079 109 F CA -0.032 57.960 58.000 -0.014 0.000 1.205 109 F CB 0.130 39.125 39.000 -0.008 0.000 1.046 109 F HN 0.256 nan 8.300 nan 0.000 0.586 110 G N -0.632 108.241 108.800 0.121 0.000 3.271 110 G HA2 0.560 4.521 3.960 0.002 0.000 0.174 110 G HA3 0.560 4.521 3.960 0.002 0.000 0.174 110 G C 0.372 175.305 174.900 0.056 0.000 1.385 110 G CA -0.019 45.129 45.100 0.080 0.000 0.979 110 G HN 0.547 nan 8.290 nan 0.000 0.610 111 G N -1.051 107.791 108.800 0.070 0.000 2.660 111 G HA2 0.027 3.988 3.960 0.002 0.000 0.247 111 G HA3 0.027 3.988 3.960 0.002 0.000 0.247 111 G C -3.058 171.891 174.900 0.081 0.000 1.328 111 G CA -0.351 44.796 45.100 0.078 0.000 0.884 111 G HN 0.648 nan 8.290 nan 0.000 0.531 112 P HA 0.351 nan 4.420 nan 0.000 0.263 112 P C 1.052 178.368 177.300 0.026 0.000 1.195 112 P CA 2.324 65.454 63.100 0.050 0.000 0.762 112 P CB 0.554 32.257 31.700 0.004 0.000 0.799 113 G N 2.344 111.159 108.800 0.026 0.000 2.195 113 G HA2 -0.233 3.728 3.960 0.002 0.000 0.246 113 G HA3 -0.233 3.728 3.960 0.002 0.000 0.246 113 G C 0.292 175.202 174.900 0.016 0.000 0.984 113 G CA -0.332 44.777 45.100 0.015 0.000 0.633 113 G HN 0.555 nan 8.290 nan 0.000 0.525 114 R N -0.016 120.500 120.500 0.027 0.000 2.902 114 R HA 0.746 5.086 4.340 0.002 0.000 0.258 114 R C -0.270 176.046 176.300 0.026 0.000 1.071 114 R CA 0.055 56.168 56.100 0.022 0.000 1.024 114 R CB 1.589 31.905 30.300 0.028 0.000 1.184 114 R HN 0.390 nan 8.270 nan 0.000 0.492 115 T N -2.016 112.542 114.554 0.006 0.000 2.912 115 T HA 0.730 5.081 4.350 0.002 0.000 0.299 115 T C -0.867 173.811 174.700 -0.037 0.000 1.052 115 T CA -0.917 61.178 62.100 -0.008 0.000 0.996 115 T CB 1.994 70.838 68.868 -0.040 0.000 1.070 115 T HN 0.634 nan 8.240 nan 0.000 0.465 116 A N 2.664 125.475 122.820 -0.016 0.000 2.337 116 A HA 0.865 5.186 4.320 0.002 0.000 0.329 116 A C -0.872 176.563 177.584 -0.248 0.000 1.146 116 A CA -0.992 51.010 52.037 -0.060 0.000 0.800 116 A CB 1.259 20.379 19.000 0.200 0.000 1.220 116 A HN 1.086 nan 8.150 nan 0.000 0.472 117 L N 1.983 123.011 121.223 -0.325 0.000 2.362 117 L HA 0.824 5.165 4.340 0.002 0.000 0.275 117 L C 0.129 176.692 176.870 -0.512 0.000 0.998 117 L CA -0.085 54.436 54.840 -0.531 0.000 0.820 117 L CB 1.930 43.740 42.059 -0.414 0.000 1.270 117 L HN 0.864 nan 8.230 nan 0.000 0.415 118 G N 2.577 110.969 108.800 -0.681 0.000 2.658 118 G HA2 0.607 4.568 3.960 0.002 0.000 0.292 118 G HA3 0.607 4.568 3.960 0.002 0.000 0.292 118 G C -1.793 172.807 174.900 -0.500 0.000 1.320 118 G CA -0.493 44.405 45.100 -0.338 0.000 0.933 118 G HN 0.339 nan 8.290 nan 0.000 0.476 119 F N 1.175 121.238 119.950 0.187 0.000 2.359 119 F HA 0.390 4.918 4.527 0.002 0.000 0.369 119 F C 0.476 176.360 175.800 0.141 0.000 1.084 119 F CA -0.896 57.178 58.000 0.125 0.000 1.096 119 F CB 1.647 40.707 39.000 0.099 0.000 1.335 119 F HN 0.035 nan 8.300 nan 0.000 0.457 120 Q N 4.594 124.548 119.800 0.257 0.000 2.259 120 Q HA 0.320 4.661 4.340 0.002 0.000 0.249 120 Q C -2.449 173.660 176.000 0.181 0.000 0.914 120 Q CA -1.940 53.983 55.803 0.200 0.000 0.904 120 Q CB 1.442 30.287 28.738 0.179 0.000 1.213 120 Q HN 0.246 nan 8.270 nan 0.000 0.428 121 P HA 0.185 nan 4.420 nan 0.000 0.286 121 P C -0.605 176.732 177.300 0.061 0.000 1.269 121 P CA -0.034 63.122 63.100 0.095 0.000 0.787 121 P CB 1.582 33.312 31.700 0.050 0.000 0.920 122 S N 2.604 118.343 115.700 0.065 0.000 3.132 122 S HA 0.358 4.829 4.470 0.002 0.000 0.322 122 S C -1.050 173.546 174.600 -0.008 0.000 1.124 122 S CA -0.824 57.412 58.200 0.060 0.000 0.906 122 S CB 0.148 63.456 63.200 0.181 0.000 1.349 122 S HN 0.411 nan 8.310 nan 0.000 0.686 123 Y N 2.194 122.348 120.300 -0.244 0.000 2.717 123 Y HA 0.043 4.594 4.550 0.002 0.000 0.330 123 Y C 1.830 177.482 175.900 -0.414 0.000 1.217 123 Y CA 0.622 58.485 58.100 -0.396 0.000 1.506 123 Y CB 0.673 38.731 38.460 -0.670 0.000 1.268 123 Y HN 0.787 nan 8.280 nan 0.000 0.561 124 S N 4.565 119.956 115.700 -0.515 0.000 2.400 124 S HA -0.215 4.256 4.470 0.002 0.000 0.232 124 S C 1.453 175.559 174.600 -0.824 0.000 1.025 124 S CA 1.219 59.097 58.200 -0.536 0.000 0.993 124 S CB -0.097 62.936 63.200 -0.278 0.000 0.808 124 S HN 0.807 nan 8.310 nan 0.000 0.478 125 M N 1.134 119.903 119.600 -1.385 0.000 2.506 125 M HA 0.138 4.619 4.480 0.002 0.000 0.260 125 M C 1.706 177.601 176.300 -0.676 0.000 1.104 125 M CA 0.780 55.435 55.300 -1.075 0.000 1.112 125 M CB -1.450 30.463 32.600 -1.145 0.000 1.401 125 M HN 0.537 nan 8.290 nan 0.000 0.473 126 H N 0.728 119.349 119.070 -0.749 0.000 2.270 126 H HA -0.091 4.466 4.556 0.002 0.000 0.299 126 H C -0.475 174.428 175.328 -0.707 0.000 1.077 126 H CA 1.340 56.924 56.048 -0.773 0.000 1.294 126 H CB -1.162 28.009 29.762 -0.985 0.000 1.371 126 H HN 0.246 nan 8.280 nan 0.000 0.491 127 P HA -0.142 nan 4.420 nan 0.000 0.217 127 P C 1.472 178.489 177.300 -0.472 0.000 1.150 127 P CA 1.348 63.828 63.100 -1.034 0.000 0.832 127 P CB -0.023 30.942 31.700 -1.224 0.000 0.787 128 I N -0.678 119.637 120.570 -0.424 0.000 2.163 128 I HA -0.232 3.939 4.170 0.002 0.000 0.243 128 I C 2.620 178.602 176.117 -0.225 0.000 1.085 128 I CA 1.377 62.495 61.300 -0.305 0.000 1.347 128 I CB -0.632 37.144 38.000 -0.373 0.000 1.044 128 I HN -0.132 nan 8.210 nan 0.000 0.408 129 L N 0.323 121.414 121.223 -0.219 0.000 2.093 129 L HA -0.156 4.185 4.340 0.002 0.000 0.208 129 L C 2.872 179.717 176.870 -0.042 0.000 1.085 129 L CA 1.118 55.894 54.840 -0.106 0.000 0.755 129 L CB -0.722 41.307 42.059 -0.050 0.000 0.904 129 L HN 0.220 nan 8.230 nan 0.000 0.435 130 A N 0.512 123.323 122.820 -0.015 0.000 1.873 130 A HA -0.306 4.015 4.320 0.002 0.000 0.218 130 A C 2.401 179.990 177.584 0.009 0.000 1.193 130 A CA 2.348 54.434 52.037 0.082 0.000 0.629 130 A CB -0.551 18.575 19.000 0.209 0.000 0.826 130 A HN 0.363 nan 8.150 nan 0.000 0.447 131 K N -0.784 119.584 120.400 -0.052 0.000 2.057 131 K HA -0.088 4.233 4.320 0.002 0.000 0.207 131 K C 1.966 178.454 176.600 -0.186 0.000 1.049 131 K CA 1.404 57.645 56.287 -0.078 0.000 0.931 131 K CB -0.566 31.887 32.500 -0.079 0.000 0.714 131 K HN 0.382 nan 8.250 nan 0.000 0.440 132 G N -0.082 108.610 108.800 -0.180 0.000 2.470 132 G HA2 -0.212 3.749 3.960 0.002 0.000 0.220 132 G HA3 -0.212 3.749 3.960 0.002 0.000 0.220 132 G C 1.284 175.995 174.900 -0.315 0.000 1.121 132 G CA 1.311 46.273 45.100 -0.229 0.000 0.766 132 G HN 0.542 nan 8.290 nan 0.000 0.553 133 T N -3.164 111.265 114.554 -0.209 0.000 3.145 133 T HA 0.176 4.527 4.350 0.002 0.000 0.255 133 T C 0.804 175.478 174.700 -0.043 0.000 1.039 133 T CA 0.098 62.135 62.100 -0.107 0.000 0.928 133 T CB -0.293 68.582 68.868 0.012 0.000 1.029 133 T HN 0.494 nan 8.240 nan 0.000 0.554 134 H N 0.366 119.454 119.070 0.031 0.000 2.791 134 H HA -0.117 4.440 4.556 0.002 0.000 0.302 134 H C -0.642 174.710 175.328 0.040 0.000 1.198 134 H CA 1.096 57.162 56.048 0.029 0.000 1.145 134 H CB -2.553 27.220 29.762 0.019 0.000 1.385 134 H HN 0.454 nan 8.280 nan 0.000 0.409 135 T N 0.841 115.458 114.554 0.105 0.000 2.795 135 T HA 0.274 4.625 4.350 0.002 0.000 0.282 135 T C 0.638 175.413 174.700 0.125 0.000 0.980 135 T CA -0.724 61.443 62.100 0.112 0.000 1.012 135 T CB 2.559 71.500 68.868 0.121 0.000 0.936 135 T HN 0.304 nan 8.240 nan 0.000 0.457 136 E N 2.409 122.674 120.200 0.109 0.000 2.360 136 E HA 0.223 4.574 4.350 0.002 0.000 0.269 136 E C -1.200 175.493 176.600 0.154 0.000 1.022 136 E CA -0.418 56.049 56.400 0.111 0.000 0.887 136 E CB 0.474 30.211 29.700 0.061 0.000 0.990 136 E HN 0.452 nan 8.360 nan 0.000 0.426 137 F N 5.358 125.319 119.950 0.019 0.000 2.436 137 F HA 0.424 4.952 4.527 0.001 0.000 0.340 137 F C -0.695 175.106 175.800 0.002 0.000 1.113 137 F CA -0.793 57.218 58.000 0.020 0.000 1.022 137 F CB 0.799 39.810 39.000 0.019 0.000 1.128 137 F HN 0.352 nan 8.300 nan 0.000 0.466 138 I N 6.188 126.341 120.570 -0.696 0.000 2.354 138 I HA 0.426 4.597 4.170 0.002 0.000 0.286 138 I C -0.282 175.401 176.117 -0.723 0.000 1.007 138 I CA -0.786 60.216 61.300 -0.497 0.000 1.167 138 I CB 1.324 39.121 38.000 -0.338 0.000 1.320 138 I HN 0.712 nan 8.210 nan 0.000 0.458 139 A N 6.950 129.587 122.820 -0.306 0.000 2.320 139 A HA 0.659 4.980 4.320 0.002 0.000 0.287 139 A C -0.371 177.166 177.584 -0.077 0.000 1.181 139 A CA -0.329 51.648 52.037 -0.101 0.000 0.831 139 A CB 0.603 19.694 19.000 0.152 0.000 1.102 139 A HN 0.484 nan 8.150 nan 0.000 0.513 140 V N 2.973 122.848 119.914 -0.065 0.000 2.448 140 V HA 0.299 4.420 4.120 0.002 0.000 0.295 140 V C 0.343 176.528 176.094 0.151 0.000 1.025 140 V CA -0.522 61.804 62.300 0.044 0.000 0.859 140 V CB 1.840 33.713 31.823 0.083 0.000 0.988 140 V HN 0.925 nan 8.190 nan 0.000 0.431 141 S N 4.935 120.705 115.700 0.116 0.000 2.531 141 S HA 0.391 4.862 4.470 0.002 0.000 0.279 141 S C 0.397 175.067 174.600 0.116 0.000 1.305 141 S CA -0.494 57.770 58.200 0.106 0.000 1.058 141 S CB 0.444 63.677 63.200 0.054 0.000 0.899 141 S HN 0.624 nan 8.310 nan 0.000 0.493 142 R N 0.922 121.491 120.500 0.115 0.000 2.801 142 R HA 0.350 4.691 4.340 0.002 0.000 0.273 142 R C 1.274 177.559 176.300 -0.025 0.000 1.080 142 R CA 0.060 56.198 56.100 0.064 0.000 1.197 142 R CB 0.113 30.473 30.300 0.101 0.000 1.109 142 R HN 0.747 nan 8.270 nan 0.000 0.535 143 G N -0.648 108.121 108.800 -0.053 0.000 2.553 143 G HA2 0.273 4.234 3.960 0.002 0.000 0.278 143 G HA3 0.273 4.234 3.960 0.002 0.000 0.278 143 G C 0.565 175.347 174.900 -0.196 0.000 1.349 143 G CA 0.077 45.123 45.100 -0.090 0.000 1.037 143 G HN 0.629 nan 8.290 nan 0.000 0.508 144 A N -0.523 122.195 122.820 -0.170 0.000 2.066 144 A HA 0.023 4.344 4.320 0.002 0.000 0.218 144 A C 1.756 179.197 177.584 -0.238 0.000 1.157 144 A CA 1.932 53.827 52.037 -0.236 0.000 0.670 144 A CB -0.277 18.655 19.000 -0.113 0.000 0.804 144 A HN 0.596 nan 8.150 nan 0.000 0.453 145 D N -2.561 117.783 120.400 -0.094 0.000 2.324 145 D HA 0.063 4.704 4.640 0.002 0.000 0.235 145 D C 0.222 176.634 176.300 0.187 0.000 1.095 145 D CA -0.328 53.706 54.000 0.057 0.000 0.871 145 D CB -0.844 39.993 40.800 0.061 0.000 0.906 145 D HN 0.306 nan 8.370 nan 0.000 0.522 146 F N -0.527 119.447 119.950 0.041 0.000 2.973 146 F HA -0.295 4.233 4.527 0.002 0.000 0.299 146 F C 0.599 176.402 175.800 0.005 0.000 0.737 146 F CA 0.551 58.565 58.000 0.023 0.000 1.151 146 F CB -1.729 37.288 39.000 0.029 0.000 1.440 146 F HN 0.049 nan 8.300 nan 0.000 0.367 147 R N 0.224 120.790 120.500 0.109 0.000 2.573 147 R HA 0.668 5.009 4.340 0.002 0.000 0.272 147 R C 0.303 176.600 176.300 -0.006 0.000 1.009 147 R CA -1.251 54.880 56.100 0.051 0.000 1.059 147 R CB 1.139 31.458 30.300 0.032 0.000 1.112 147 R HN 0.069 nan 8.270 nan 0.000 0.517 148 I N 1.872 122.403 120.570 -0.065 0.000 2.742 148 I HA -0.133 4.038 4.170 0.002 0.000 0.287 148 I C 0.560 176.594 176.117 -0.138 0.000 1.186 148 I CA 0.511 61.704 61.300 -0.178 0.000 1.417 148 I CB 0.075 37.835 38.000 -0.400 0.000 1.377 148 I HN 0.392 nan 8.210 nan 0.000 0.556 149 D N 8.184 128.521 120.400 -0.105 0.000 2.374 149 D HA 0.039 4.680 4.640 0.002 0.000 0.240 149 D C 0.927 177.172 176.300 -0.091 0.000 1.229 149 D CA -0.285 53.672 54.000 -0.071 0.000 0.895 149 D CB 0.917 41.697 40.800 -0.034 0.000 1.046 149 D HN 0.403 nan 8.370 nan 0.000 0.498 150 M N 2.402 121.946 119.600 -0.094 0.000 2.159 150 M HA -0.132 4.349 4.480 0.002 0.000 0.263 150 M C 1.158 177.427 176.300 -0.051 0.000 1.063 150 M CA 1.091 56.333 55.300 -0.096 0.000 1.110 150 M CB -0.513 32.039 32.600 -0.080 0.000 1.374 150 M HN 0.344 nan 8.290 nan 0.000 0.411 151 D N 0.105 120.485 120.400 -0.032 0.000 2.117 151 D HA -0.100 4.541 4.640 0.002 0.000 0.197 151 D C 2.236 178.534 176.300 -0.002 0.000 0.987 151 D CA 1.059 55.050 54.000 -0.015 0.000 0.829 151 D CB -0.135 40.658 40.800 -0.011 0.000 0.961 151 D HN 0.141 nan 8.370 nan 0.000 0.460 152 V N 1.110 121.025 119.914 0.001 0.000 2.427 152 V HA -0.180 3.941 4.120 0.002 0.000 0.248 152 V C 2.431 178.559 176.094 0.056 0.000 1.051 152 V CA 1.580 63.895 62.300 0.024 0.000 1.048 152 V CB -0.679 31.161 31.823 0.028 0.000 0.666 152 V HN 0.166 nan 8.190 nan 0.000 0.456 153 A N 0.186 123.034 122.820 0.048 0.000 1.845 153 A HA -0.159 4.162 4.320 0.002 0.000 0.215 153 A C 2.195 179.844 177.584 0.109 0.000 1.195 153 A CA 1.862 53.977 52.037 0.129 0.000 0.616 153 A CB -0.614 18.331 19.000 -0.092 0.000 0.832 153 A HN 0.479 nan 8.150 nan 0.000 0.443 154 L N -0.791 120.454 121.223 0.037 0.000 2.083 154 L HA -0.210 4.131 4.340 0.002 0.000 0.209 154 L C 2.672 179.557 176.870 0.025 0.000 1.083 154 L CA 1.810 56.666 54.840 0.026 0.000 0.752 154 L CB -0.597 41.463 42.059 0.001 0.000 0.899 154 L HN 0.627 nan 8.230 nan 0.000 0.433 155 E N 0.478 120.692 120.200 0.023 0.000 2.051 155 E HA -0.283 4.068 4.350 0.002 0.000 0.192 155 E C 2.034 178.645 176.600 0.018 0.000 0.991 155 E CA 1.494 57.904 56.400 0.016 0.000 0.799 155 E CB 0.149 29.858 29.700 0.014 0.000 0.748 155 E HN 0.312 nan 8.360 nan 0.000 0.449 156 E N 0.291 120.510 120.200 0.032 0.000 2.152 156 E HA -0.065 4.286 4.350 0.002 0.000 0.192 156 E C 1.911 178.513 176.600 0.003 0.000 0.983 156 E CA 0.663 57.075 56.400 0.018 0.000 0.818 156 E CB -0.022 29.697 29.700 0.031 0.000 0.758 156 E HN 0.357 nan 8.360 nan 0.000 0.467 157 I N -0.077 120.507 120.570 0.022 0.000 2.202 157 I HA -0.264 3.907 4.170 0.002 0.000 0.242 157 I C 2.318 178.429 176.117 -0.010 0.000 1.091 157 I CA 0.984 62.285 61.300 0.001 0.000 1.368 157 I CB -0.151 37.865 38.000 0.027 0.000 1.058 157 I HN 0.022 nan 8.210 nan 0.000 0.410 158 R N 0.649 121.149 120.500 -0.001 0.000 2.083 158 R HA -0.181 4.160 4.340 0.002 0.000 0.237 158 R C 2.441 178.736 176.300 -0.009 0.000 1.137 158 R CA 1.761 57.858 56.100 -0.005 0.000 0.951 158 R CB -0.515 29.785 30.300 -0.001 0.000 0.851 158 R HN 0.392 nan 8.270 nan 0.000 0.434 159 A N 1.107 123.922 122.820 -0.008 0.000 1.855 159 A HA -0.136 4.185 4.320 0.002 0.000 0.215 159 A C 1.794 179.367 177.584 -0.018 0.000 1.191 159 A CA 1.309 53.340 52.037 -0.011 0.000 0.613 159 A CB -0.144 18.851 19.000 -0.009 0.000 0.829 159 A HN 0.056 nan 8.150 nan 0.000 0.442 160 K N -0.856 119.528 120.400 -0.027 0.000 2.243 160 K HA 0.011 4.331 4.320 0.002 0.000 0.201 160 K C -0.089 176.487 176.600 -0.040 0.000 1.051 160 K CA 0.345 56.609 56.287 -0.039 0.000 0.970 160 K CB -0.055 32.409 32.500 -0.061 0.000 0.755 160 K HN 0.507 nan 8.250 nan 0.000 0.465 161 Q N 0.430 120.208 119.800 -0.037 0.000 2.453 161 Q HA -0.136 4.205 4.340 0.002 0.000 0.330 161 Q C -2.305 173.667 176.000 -0.048 0.000 1.417 161 Q CA 0.509 56.291 55.803 -0.036 0.000 0.902 161 Q CB -1.875 26.848 28.738 -0.025 0.000 1.154 161 Q HN 0.326 nan 8.270 nan 0.000 0.395 162 P HA 0.093 nan 4.420 nan 0.000 0.275 162 P C 0.514 177.764 177.300 -0.084 0.000 1.227 162 P CA -0.170 62.876 63.100 -0.089 0.000 0.781 162 P CB 0.751 32.370 31.700 -0.136 0.000 0.906 163 D N 1.587 121.946 120.400 -0.069 0.000 2.144 163 D HA -0.024 4.617 4.640 0.002 0.000 0.200 163 D C 0.699 176.940 176.300 -0.097 0.000 0.978 163 D CA 1.449 55.419 54.000 -0.051 0.000 0.833 163 D CB 0.319 41.114 40.800 -0.010 0.000 0.961 163 D HN 0.393 nan 8.370 nan 0.000 0.470 164 I N 0.905 121.377 120.570 -0.164 0.000 2.498 164 I HA 0.167 4.338 4.170 0.002 0.000 0.290 164 I C -0.763 175.133 176.117 -0.369 0.000 1.032 164 I CA -0.729 60.390 61.300 -0.303 0.000 1.073 164 I CB 3.002 40.765 38.000 -0.395 0.000 1.251 164 I HN -0.376 nan 8.210 nan 0.000 0.426 165 V N 6.146 125.834 119.914 -0.377 0.000 2.417 165 V HA 0.410 4.531 4.120 0.002 0.000 0.291 165 V C -0.531 175.350 176.094 -0.355 0.000 1.024 165 V CA -0.569 61.543 62.300 -0.313 0.000 0.861 165 V CB 1.471 33.212 31.823 -0.136 0.000 0.985 165 V HN 0.386 nan 8.190 nan 0.000 0.436 166 F N 3.566 123.443 119.950 -0.123 0.000 2.411 166 F HA 0.579 5.106 4.527 0.002 0.000 0.350 166 F C 0.140 176.013 175.800 0.122 0.000 1.114 166 F CA -0.577 57.379 58.000 -0.073 0.000 1.135 166 F CB 1.689 40.606 39.000 -0.139 0.000 1.120 166 F HN 0.186 nan 8.300 nan 0.000 0.495 167 V N 2.808 122.926 119.914 0.340 0.000 2.443 167 V HA 0.301 4.422 4.120 0.002 0.000 0.293 167 V C -0.364 175.911 176.094 0.303 0.000 1.021 167 V CA -0.790 61.723 62.300 0.355 0.000 0.848 167 V CB 1.630 33.592 31.823 0.230 0.000 0.998 167 V HN 0.729 nan 8.190 nan 0.000 0.424 168 T N 3.045 117.799 114.554 0.333 0.000 2.733 168 T HA 0.512 4.863 4.350 0.002 0.000 0.294 168 T C 0.077 174.900 174.700 0.205 0.000 0.956 168 T CA -0.213 62.054 62.100 0.280 0.000 0.987 168 T CB 1.072 70.111 68.868 0.284 0.000 0.920 168 T HN 0.753 nan 8.240 nan 0.000 0.470 169 T N 4.729 119.394 114.554 0.184 0.000 3.143 169 T HA 0.457 4.808 4.350 0.002 0.000 0.312 169 T C -2.919 171.882 174.700 0.168 0.000 0.986 169 T CA -1.821 60.367 62.100 0.145 0.000 1.024 169 T CB 0.926 69.856 68.868 0.102 0.000 1.030 169 T HN 0.147 nan 8.240 nan 0.000 0.448 170 P HA 0.164 nan 4.420 nan 0.000 0.268 170 P C -0.424 176.970 177.300 0.157 0.000 1.208 170 P CA -0.225 62.949 63.100 0.123 0.000 0.777 170 P CB 0.379 32.116 31.700 0.062 0.000 0.875 171 N N 2.020 120.782 118.700 0.102 0.000 2.529 171 N HA 0.096 4.837 4.740 0.002 0.000 0.278 171 N C -0.437 175.140 175.510 0.112 0.000 1.146 171 N CA -0.118 52.998 53.050 0.109 0.000 0.980 171 N CB -0.018 38.513 38.487 0.074 0.000 1.124 171 N HN 0.241 nan 8.380 nan 0.000 0.458 172 N N 2.884 121.601 118.700 0.029 0.000 2.424 172 N HA 0.419 5.160 4.740 0.002 0.000 0.271 172 N C -2.380 173.025 175.510 -0.175 0.000 0.985 172 N CA -2.074 50.866 53.050 -0.184 0.000 0.921 172 N CB 1.775 40.123 38.487 -0.230 0.000 1.149 172 N HN 0.400 nan 8.380 nan 0.000 0.492 173 P HA 0.163 nan 4.420 nan 0.000 0.274 173 P C 0.487 177.560 177.300 -0.380 0.000 1.352 173 P CA 0.197 63.017 63.100 -0.466 0.000 0.947 173 P CB 0.348 31.726 31.700 -0.538 0.000 1.437 174 T N -5.088 109.266 114.554 -0.333 0.000 3.044 174 T HA 0.314 4.665 4.350 0.002 0.000 0.255 174 T C 1.636 176.322 174.700 -0.023 0.000 1.073 174 T CA 1.084 62.994 62.100 -0.317 0.000 1.125 174 T CB -0.784 67.911 68.868 -0.288 0.000 0.908 174 T HN 0.154 nan 8.240 nan 0.000 0.480 175 G N 2.466 111.277 108.800 0.018 0.000 2.176 175 G HA2 -0.185 3.775 3.960 0.002 0.000 0.232 175 G HA3 -0.185 3.775 3.960 0.002 0.000 0.232 175 G C -0.284 174.539 174.900 -0.128 0.000 0.986 175 G CA 0.018 44.995 45.100 -0.205 0.000 0.643 175 G HN 0.905 nan 8.290 nan 0.000 0.522 176 D N 0.639 121.020 120.400 -0.032 0.000 2.255 176 D HA 0.439 5.080 4.640 0.002 0.000 0.249 176 D C 0.238 176.547 176.300 0.016 0.000 1.078 176 D CA -0.570 53.429 54.000 -0.003 0.000 0.896 176 D CB 2.422 43.239 40.800 0.029 0.000 1.194 176 D HN 0.084 nan 8.370 nan 0.000 0.429 177 V N 2.028 121.952 119.914 0.016 0.000 2.498 177 V HA 0.126 4.247 4.120 0.002 0.000 0.279 177 V C 0.622 176.729 176.094 0.022 0.000 1.048 177 V CA -0.251 62.068 62.300 0.030 0.000 0.967 177 V CB 1.354 33.195 31.823 0.030 0.000 0.988 177 V HN 0.621 nan 8.190 nan 0.000 0.473 178 T N 4.379 118.947 114.554 0.023 0.000 2.728 178 T HA 0.245 4.596 4.350 0.002 0.000 0.296 178 T C 0.449 175.151 174.700 0.003 0.000 0.940 178 T CA -0.288 61.812 62.100 -0.001 0.000 1.013 178 T CB 0.689 69.548 68.868 -0.015 0.000 0.912 178 T HN 0.944 nan 8.240 nan 0.000 0.484 179 S N 3.955 119.653 115.700 -0.004 0.000 2.566 179 S HA 0.135 4.606 4.470 0.002 0.000 0.280 179 S C 1.555 176.157 174.600 0.003 0.000 1.343 179 S CA -0.727 57.475 58.200 0.003 0.000 1.036 179 S CB 0.265 63.466 63.200 0.001 0.000 0.866 179 S HN 0.630 nan 8.310 nan 0.000 0.526 180 L N 0.645 121.876 121.223 0.013 0.000 2.191 180 L HA -0.112 4.229 4.340 0.002 0.000 0.212 180 L C 1.972 178.850 176.870 0.014 0.000 1.103 180 L CA 1.317 56.168 54.840 0.018 0.000 0.769 180 L CB -0.734 41.344 42.059 0.032 0.000 0.908 180 L HN 0.678 nan 8.230 nan 0.000 0.438 181 D N 0.117 120.524 120.400 0.011 0.000 2.117 181 D HA -0.174 4.467 4.640 0.002 0.000 0.197 181 D C 1.754 178.048 176.300 -0.010 0.000 0.987 181 D CA 1.190 55.196 54.000 0.009 0.000 0.829 181 D CB -0.162 40.642 40.800 0.008 0.000 0.961 181 D HN 0.265 nan 8.370 nan 0.000 0.460 182 D N -0.145 120.242 120.400 -0.023 0.000 2.144 182 D HA -0.078 4.562 4.640 0.002 0.000 0.200 182 D C 2.273 178.537 176.300 -0.060 0.000 0.978 182 D CA 0.291 54.262 54.000 -0.047 0.000 0.833 182 D CB -0.225 40.539 40.800 -0.060 0.000 0.961 182 D HN 0.054 nan 8.370 nan 0.000 0.470 183 V N 1.271 121.157 119.914 -0.047 0.000 2.295 183 V HA -0.225 3.896 4.120 0.002 0.000 0.246 183 V C 2.338 178.370 176.094 -0.104 0.000 1.049 183 V CA 1.598 63.863 62.300 -0.057 0.000 1.024 183 V CB -0.414 31.391 31.823 -0.030 0.000 0.648 183 V HN 0.218 nan 8.190 nan 0.000 0.447 184 E N -0.016 120.134 120.200 -0.082 0.000 2.058 184 E HA -0.258 4.093 4.350 0.002 0.000 0.194 184 E C 2.480 179.006 176.600 -0.124 0.000 0.997 184 E CA 1.457 57.786 56.400 -0.119 0.000 0.801 184 E CB -0.198 29.522 29.700 0.033 0.000 0.746 184 E HN 0.554 nan 8.360 nan 0.000 0.450 185 R N 0.347 120.809 120.500 -0.064 0.000 2.091 185 R HA -0.121 4.220 4.340 0.002 0.000 0.238 185 R C 2.448 178.708 176.300 -0.067 0.000 1.136 185 R CA 1.154 57.224 56.100 -0.050 0.000 0.959 185 R CB -0.300 29.978 30.300 -0.036 0.000 0.856 185 R HN 0.211 nan 8.270 nan 0.000 0.437 186 I N 0.491 121.014 120.570 -0.077 0.000 2.179 186 I HA -0.282 3.888 4.170 0.002 0.000 0.242 186 I C 2.229 178.290 176.117 -0.092 0.000 1.088 186 I CA 1.356 62.625 61.300 -0.052 0.000 1.357 186 I CB -0.242 37.749 38.000 -0.016 0.000 1.051 186 I HN 0.132 nan 8.210 nan 0.000 0.409 187 I N 0.886 121.343 120.570 -0.189 0.000 2.208 187 I HA -0.331 3.840 4.170 0.002 0.000 0.245 187 I C 1.979 177.960 176.117 -0.226 0.000 1.097 187 I CA 1.888 63.011 61.300 -0.295 0.000 1.363 187 I CB -0.571 37.044 38.000 -0.643 0.000 1.051 187 I HN 0.302 nan 8.210 nan 0.000 0.413 188 N N 0.066 118.659 118.700 -0.179 0.000 2.244 188 N HA -0.148 4.593 4.740 0.002 0.000 0.183 188 N C 1.763 177.256 175.510 -0.028 0.000 1.016 188 N CA 1.461 54.478 53.050 -0.054 0.000 0.866 188 N CB 0.011 38.500 38.487 0.004 0.000 0.980 188 N HN 0.339 nan 8.380 nan 0.000 0.430 189 V N -2.066 117.827 119.914 -0.036 0.000 2.951 189 V HA 0.306 4.426 4.120 0.002 0.000 0.255 189 V C 0.853 176.931 176.094 -0.027 0.000 1.088 189 V CA 0.080 62.368 62.300 -0.020 0.000 1.109 189 V CB -0.867 30.950 31.823 -0.010 0.000 0.724 189 V HN 0.120 nan 8.190 nan 0.000 0.471 190 A N 2.839 125.632 122.820 -0.046 0.000 2.491 190 A HA 0.481 4.801 4.320 0.002 0.000 0.261 190 A C -0.605 176.950 177.584 -0.048 0.000 1.101 190 A CA -0.522 51.481 52.037 -0.056 0.000 0.772 190 A CB -0.019 18.931 19.000 -0.082 0.000 1.043 190 A HN 0.473 nan 8.150 nan 0.000 0.501 191 P HA 0.025 nan 4.420 nan 0.000 0.226 191 P C 1.138 178.421 177.300 -0.029 0.000 1.161 191 P CA 1.516 64.599 63.100 -0.028 0.000 0.804 191 P CB 0.410 32.095 31.700 -0.024 0.000 0.829 192 G N 0.928 109.700 108.800 -0.048 0.000 2.992 192 G HA2 0.474 4.435 3.960 0.002 0.000 0.201 192 G HA3 0.474 4.435 3.960 0.002 0.000 0.201 192 G C 0.219 175.070 174.900 -0.082 0.000 2.057 192 G CA -0.158 44.914 45.100 -0.046 0.000 0.800 192 G HN 0.281 nan 8.290 nan 0.000 0.700 193 I N -1.528 118.957 120.570 -0.142 0.000 2.846 193 I HA 0.777 4.948 4.170 0.002 0.000 0.307 193 I C -1.330 174.641 176.117 -0.243 0.000 1.053 193 I CA -1.155 60.021 61.300 -0.206 0.000 1.050 193 I CB 2.600 40.393 38.000 -0.345 0.000 1.239 193 I HN 0.103 nan 8.210 nan 0.000 0.439 194 V N 5.670 125.436 119.914 -0.248 0.000 2.409 194 V HA 0.440 4.561 4.120 0.002 0.000 0.291 194 V C -0.001 175.927 176.094 -0.277 0.000 1.020 194 V CA -0.374 61.783 62.300 -0.240 0.000 0.848 194 V CB 1.484 33.203 31.823 -0.174 0.000 0.990 194 V HN 0.528 nan 8.190 nan 0.000 0.430 195 I N 5.210 125.601 120.570 -0.297 0.000 2.306 195 I HA 0.297 4.468 4.170 0.002 0.000 0.288 195 I C -0.225 175.865 176.117 -0.045 0.000 1.036 195 I CA -0.561 60.606 61.300 -0.222 0.000 1.221 195 I CB 1.590 39.445 38.000 -0.242 0.000 1.385 195 I HN 0.293 nan 8.210 nan 0.000 0.472 196 V N 5.538 125.433 119.914 -0.032 0.000 2.372 196 V HA 0.060 4.181 4.120 0.002 0.000 0.261 196 V C 0.308 176.456 176.094 0.089 0.000 1.055 196 V CA -0.312 62.017 62.300 0.049 0.000 0.930 196 V CB 0.932 32.768 31.823 0.022 0.000 1.031 196 V HN 0.609 nan 8.190 nan 0.000 0.479 197 D N 4.820 125.324 120.400 0.173 0.000 2.374 197 D HA 0.089 4.730 4.640 0.002 0.000 0.240 197 D C 0.633 177.016 176.300 0.138 0.000 1.229 197 D CA -0.009 54.100 54.000 0.181 0.000 0.895 197 D CB 0.720 41.709 40.800 0.315 0.000 1.046 197 D HN 0.617 nan 8.370 nan 0.000 0.498 198 E N 2.561 122.808 120.200 0.078 0.000 2.405 198 E HA 0.150 4.501 4.350 0.002 0.000 0.214 198 E C 1.245 177.863 176.600 0.030 0.000 1.101 198 E CA -0.379 56.068 56.400 0.079 0.000 1.254 198 E CB 0.644 30.381 29.700 0.062 0.000 1.240 198 E HN 0.518 nan 8.360 nan 0.000 0.439 199 A N 0.198 122.995 122.820 -0.038 0.000 1.948 199 A HA -0.204 4.117 4.320 0.002 0.000 0.220 199 A C 1.195 178.575 177.584 -0.340 0.000 1.177 199 A CA 1.371 53.242 52.037 -0.277 0.000 0.636 199 A CB -0.409 18.271 19.000 -0.534 0.000 0.815 199 A HN 0.379 nan 8.150 nan 0.000 0.449 200 Y N -1.289 119.118 120.300 0.179 0.000 2.607 200 Y HA 0.484 5.034 4.550 0.001 0.000 0.266 200 Y C 2.156 178.201 175.900 0.243 0.000 1.178 200 Y CA -0.245 58.050 58.100 0.325 0.000 1.226 200 Y CB -0.378 38.298 38.460 0.360 0.000 1.144 200 Y HN 0.287 nan 8.280 nan 0.000 0.528 201 A N 0.573 123.524 122.820 0.219 0.000 1.927 201 A HA -0.290 4.031 4.320 0.002 0.000 0.220 201 A C 1.922 179.561 177.584 0.092 0.000 1.185 201 A CA 2.229 54.353 52.037 0.145 0.000 0.639 201 A CB -0.366 18.695 19.000 0.102 0.000 0.820 201 A HN 0.434 nan 8.150 nan 0.000 0.451 202 E N -1.013 119.190 120.200 0.006 0.000 2.267 202 E HA -0.132 4.219 4.350 0.002 0.000 0.197 202 E C 1.199 177.685 176.600 -0.190 0.000 0.998 202 E CA 1.040 57.358 56.400 -0.138 0.000 0.830 202 E CB -0.345 29.187 29.700 -0.280 0.000 0.751 202 E HN 0.728 nan 8.360 nan 0.000 0.491 203 F N -0.335 119.669 119.950 0.090 0.000 2.780 203 F HA 0.147 4.675 4.527 0.001 0.000 0.299 203 F C 0.957 176.772 175.800 0.026 0.000 1.146 203 F CA 0.204 58.240 58.000 0.060 0.000 1.428 203 F CB 0.347 39.393 39.000 0.077 0.000 1.115 203 F HN -0.235 nan 8.300 nan 0.000 0.583 204 S N 0.034 115.832 115.700 0.163 0.000 2.482 204 S HA 0.381 4.852 4.470 0.002 0.000 0.303 204 S C -1.718 172.916 174.600 0.056 0.000 1.091 204 S CA -1.539 56.719 58.200 0.098 0.000 1.057 204 S CB 1.331 64.584 63.200 0.089 0.000 1.031 204 S HN -0.179 nan 8.310 nan 0.000 0.485 205 P HA 0.087 nan 4.420 nan 0.000 0.226 205 P C 0.155 177.467 177.300 0.020 0.000 1.153 205 P CA 0.285 63.399 63.100 0.022 0.000 0.777 205 P CB -0.067 31.644 31.700 0.018 0.000 0.794 206 S N 1.834 117.550 115.700 0.028 0.000 2.569 206 S HA 0.161 4.632 4.470 0.002 0.000 0.274 206 S C -1.917 172.699 174.600 0.026 0.000 1.353 206 S CA -0.649 57.567 58.200 0.026 0.000 1.023 206 S CB -0.661 62.558 63.200 0.031 0.000 0.876 206 S HN 0.178 nan 8.310 nan 0.000 0.540 207 P HA 0.118 nan 4.420 nan 0.000 0.271 207 P C -0.426 176.893 177.300 0.031 0.000 1.218 207 P CA -0.280 62.834 63.100 0.022 0.000 0.780 207 P CB 0.563 32.276 31.700 0.021 0.000 0.901 208 S N 1.117 116.835 115.700 0.030 0.000 2.580 208 S HA 0.318 4.789 4.470 0.002 0.000 0.274 208 S C 1.563 176.189 174.600 0.043 0.000 1.329 208 S CA -0.039 58.185 58.200 0.040 0.000 1.036 208 S CB 0.156 63.379 63.200 0.039 0.000 0.919 208 S HN 0.491 nan 8.310 nan 0.000 0.515 209 A N 3.127 125.975 122.820 0.046 0.000 2.178 209 A HA -0.018 4.303 4.320 0.002 0.000 0.218 209 A C 2.162 179.777 177.584 0.052 0.000 1.157 209 A CA 1.778 53.842 52.037 0.046 0.000 0.689 209 A CB -1.457 17.564 19.000 0.034 0.000 0.787 209 A HN 1.110 nan 8.150 nan 0.000 0.465 210 T N -1.972 112.614 114.554 0.053 0.000 2.897 210 T HA -0.201 4.150 4.350 0.002 0.000 0.271 210 T C 1.760 176.493 174.700 0.056 0.000 1.084 210 T CA 2.070 64.206 62.100 0.060 0.000 1.123 210 T CB -1.339 67.568 68.868 0.064 0.000 0.865 210 T HN 0.678 nan 8.240 nan 0.000 0.496 211 T N 0.350 114.934 114.554 0.049 0.000 3.007 211 T HA 0.126 4.477 4.350 0.002 0.000 0.270 211 T C 1.709 176.446 174.700 0.061 0.000 1.107 211 T CA 0.611 62.738 62.100 0.045 0.000 1.118 211 T CB -0.634 68.256 68.868 0.037 0.000 0.889 211 T HN 0.476 nan 8.240 nan 0.000 0.506 212 L N -0.255 121.022 121.223 0.090 0.000 2.592 212 L HA 0.379 4.720 4.340 0.002 0.000 0.227 212 L C 2.250 179.218 176.870 0.162 0.000 1.127 212 L CA -0.052 54.882 54.840 0.157 0.000 0.884 212 L CB -0.285 41.904 42.059 0.216 0.000 1.065 212 L HN 0.218 nan 8.230 nan 0.000 0.457 213 L N -0.035 121.249 121.223 0.102 0.000 2.093 213 L HA -0.197 4.144 4.340 0.002 0.000 0.208 213 L C 2.537 179.448 176.870 0.068 0.000 1.085 213 L CA 1.360 56.257 54.840 0.095 0.000 0.755 213 L CB -0.230 41.878 42.059 0.082 0.000 0.904 213 L HN 0.355 nan 8.230 nan 0.000 0.435 214 E N 0.353 120.573 120.200 0.033 0.000 2.110 214 E HA -0.282 4.069 4.350 0.002 0.000 0.193 214 E C 2.162 178.726 176.600 -0.061 0.000 0.988 214 E CA 1.248 57.647 56.400 -0.001 0.000 0.804 214 E CB 0.176 29.871 29.700 -0.007 0.000 0.745 214 E HN 0.282 nan 8.360 nan 0.000 0.458 215 K N -0.759 119.562 120.400 -0.133 0.000 2.167 215 K HA -0.081 4.240 4.320 0.002 0.000 0.203 215 K C -0.012 176.241 176.600 -0.578 0.000 1.052 215 K CA 0.793 56.844 56.287 -0.393 0.000 0.956 215 K CB 0.248 32.427 32.500 -0.534 0.000 0.735 215 K HN 0.092 nan 8.250 nan 0.000 0.451 216 Y N 0.286 120.596 120.300 0.017 0.000 2.525 216 Y HA 0.257 4.808 4.550 0.001 0.000 0.365 216 Y C -2.046 173.878 175.900 0.040 0.000 0.929 216 Y CA -2.274 55.836 58.100 0.017 0.000 1.196 216 Y CB 1.086 39.547 38.460 0.002 0.000 1.232 216 Y HN 0.124 nan 8.280 nan 0.000 0.613 217 P HA -0.135 nan 4.420 nan 0.000 0.220 217 P C 1.325 178.757 177.300 0.220 0.000 1.148 217 P CA 1.592 64.786 63.100 0.157 0.000 0.803 217 P CB 0.144 31.898 31.700 0.091 0.000 0.782 218 T N -4.615 110.031 114.554 0.154 0.000 3.107 218 T HA 0.221 4.572 4.350 0.002 0.000 0.249 218 T C 1.539 176.332 174.700 0.155 0.000 1.096 218 T CA 0.303 62.461 62.100 0.097 0.000 1.012 218 T CB -0.117 68.768 68.868 0.029 0.000 0.977 218 T HN 0.122 nan 8.240 nan 0.000 0.527 219 K N -0.617 119.897 120.400 0.189 0.000 2.462 219 K HA 0.371 4.692 4.320 0.002 0.000 0.201 219 K C -0.281 176.294 176.600 -0.042 0.000 1.268 219 K CA -0.284 56.050 56.287 0.078 0.000 0.933 219 K CB 0.528 33.050 32.500 0.036 0.000 1.162 219 K HN 0.195 nan 8.250 nan 0.000 0.527 220 L N 1.797 122.987 121.223 -0.054 0.000 2.307 220 L HA 0.382 4.723 4.340 0.002 0.000 0.284 220 L C -1.175 175.422 176.870 -0.455 0.000 1.023 220 L CA -0.583 54.136 54.840 -0.201 0.000 0.810 220 L CB 1.776 43.804 42.059 -0.052 0.000 1.231 220 L HN -0.270 nan 8.230 nan 0.000 0.423 221 V N 5.532 125.129 119.914 -0.528 0.000 2.531 221 V HA 0.469 4.590 4.120 0.002 0.000 0.301 221 V C -0.643 175.286 176.094 -0.276 0.000 1.034 221 V CA -0.762 61.176 62.300 -0.604 0.000 0.865 221 V CB 2.022 33.263 31.823 -0.970 0.000 0.995 221 V HN 0.468 nan 8.190 nan 0.000 0.424 222 V N 3.587 123.433 119.914 -0.113 0.000 2.333 222 V HA 0.413 4.533 4.120 0.002 0.000 0.274 222 V C 0.441 176.558 176.094 0.039 0.000 1.028 222 V CA -0.121 62.172 62.300 -0.013 0.000 0.851 222 V CB 1.576 33.418 31.823 0.032 0.000 1.000 222 V HN 0.887 nan 8.190 nan 0.000 0.456 223 S N 6.655 122.368 115.700 0.021 0.000 2.525 223 S HA 0.703 5.174 4.470 0.002 0.000 0.278 223 S C -0.282 174.265 174.600 -0.088 0.000 1.234 223 S CA -0.708 57.508 58.200 0.028 0.000 1.058 223 S CB 0.452 63.703 63.200 0.084 0.000 0.983 223 S HN 0.704 nan 8.310 nan 0.000 0.495 224 R N 1.567 121.892 120.500 -0.292 0.000 2.855 224 R HA 0.647 4.987 4.340 0.002 0.000 0.266 224 R C -0.859 175.184 176.300 -0.429 0.000 1.034 224 R CA -0.800 55.023 56.100 -0.461 0.000 0.944 224 R CB 1.211 30.959 30.300 -0.920 0.000 1.219 224 R HN 0.653 nan 8.270 nan 0.000 0.474 225 T N -0.467 113.967 114.554 -0.199 0.000 2.868 225 T HA 0.417 4.768 4.350 0.002 0.000 0.306 225 T C 0.026 174.817 174.700 0.152 0.000 1.224 225 T CA -0.537 61.558 62.100 -0.008 0.000 1.012 225 T CB 1.342 70.180 68.868 -0.049 0.000 1.221 225 T HN 0.499 nan 8.240 nan 0.000 0.499 226 M N 1.744 121.426 119.600 0.137 0.000 2.431 226 M HA 0.250 4.731 4.480 0.002 0.000 0.237 226 M C 0.807 177.222 176.300 0.190 0.000 1.130 226 M CA -0.188 55.176 55.300 0.106 0.000 1.002 226 M CB 0.321 32.849 32.600 -0.120 0.000 1.524 226 M HN 0.351 nan 8.290 nan 0.000 0.482 230 F N 1.834 121.775 119.950 -0.016 0.000 2.802 230 F HA 0.239 4.767 4.527 0.002 0.000 0.300 230 F C 0.951 176.795 175.800 0.075 0.000 1.168 230 F CA 1.132 59.117 58.000 -0.024 0.000 1.433 230 F CB 0.017 38.970 39.000 -0.079 0.000 1.115 230 F HN 0.404 nan 8.300 nan 0.000 0.582 231 D N -1.546 119.048 120.400 0.323 0.000 2.907 231 D HA -0.306 4.335 4.640 0.002 0.000 0.226 231 D C 0.011 176.536 176.300 0.374 0.000 1.141 231 D CA 0.632 54.811 54.000 0.298 0.000 0.779 231 D CB -1.712 39.242 40.800 0.257 0.000 1.095 231 D HN 0.243 nan 8.370 nan 0.000 0.430 232 F N -1.080 118.931 119.950 0.101 0.000 2.671 232 F HA 0.637 5.165 4.527 0.001 0.000 0.384 232 F C 1.446 177.258 175.800 0.021 0.000 1.351 232 F CA 0.217 58.241 58.000 0.039 0.000 1.151 232 F CB -0.168 38.824 39.000 -0.013 0.000 1.147 232 F HN 0.067 nan 8.300 nan 0.000 0.513 233 A N 0.151 122.989 122.820 0.029 0.000 1.940 233 A HA -0.050 4.271 4.320 0.002 0.000 0.219 233 A C 2.505 180.022 177.584 -0.112 0.000 1.176 233 A CA 1.948 53.978 52.037 -0.011 0.000 0.631 233 A CB -1.226 17.788 19.000 0.025 0.000 0.814 233 A HN 0.526 nan 8.150 nan 0.000 0.446 234 G N -0.628 108.046 108.800 -0.210 0.000 2.485 234 G HA2 -0.012 3.949 3.960 0.002 0.000 0.221 234 G HA3 -0.012 3.949 3.960 0.002 0.000 0.221 234 G C 1.341 176.037 174.900 -0.341 0.000 1.115 234 G CA 1.186 46.131 45.100 -0.259 0.000 0.751 234 G HN 0.760 nan 8.290 nan 0.000 0.567 235 G N -0.405 108.059 108.800 -0.561 0.000 2.813 235 G HA2 0.115 4.076 3.960 0.002 0.000 0.209 235 G HA3 0.115 4.076 3.960 0.002 0.000 0.209 235 G C 0.705 175.544 174.900 -0.102 0.000 1.150 235 G CA -0.235 44.621 45.100 -0.406 0.000 0.785 235 G HN 0.265 nan 8.290 nan 0.000 0.535 236 R N -0.763 119.695 120.500 -0.071 0.000 3.059 236 R HA -0.135 4.206 4.340 0.002 0.000 0.251 236 R C -0.877 175.433 176.300 0.016 0.000 0.886 236 R CA 0.326 56.419 56.100 -0.011 0.000 0.634 236 R CB -2.127 28.163 30.300 -0.017 0.000 1.282 236 R HN 0.315 nan 8.270 nan 0.000 0.487 237 L N 0.730 121.982 121.223 0.049 0.000 2.406 237 L HA 0.648 4.989 4.340 0.002 0.000 0.270 237 L C 0.317 177.242 176.870 0.090 0.000 0.982 237 L CA 0.036 54.903 54.840 0.045 0.000 0.843 237 L CB 1.902 43.978 42.059 0.029 0.000 1.225 237 L HN 0.502 nan 8.230 nan 0.000 0.412 238 G N 3.642 112.502 108.800 0.100 0.000 2.537 238 G HA2 0.703 4.664 3.960 0.002 0.000 0.308 238 G HA3 0.703 4.664 3.960 0.002 0.000 0.308 238 G C -1.795 173.229 174.900 0.206 0.000 1.237 238 G CA -0.359 44.820 45.100 0.131 0.000 0.968 238 G HN 0.592 nan 8.290 nan 0.000 0.481 239 Y N -1.192 119.130 120.300 0.037 0.000 2.670 239 Y HA 0.792 5.343 4.550 0.001 0.000 0.334 239 Y C -1.412 174.587 175.900 0.166 0.000 1.185 239 Y CA -2.635 55.473 58.100 0.014 0.000 1.053 239 Y CB 1.261 39.687 38.460 -0.058 0.000 1.298 239 Y HN 0.816 nan 8.280 nan 0.000 0.459 240 F N -0.328 119.759 119.950 0.229 0.000 2.577 240 F HA 0.897 5.425 4.527 0.001 0.000 0.318 240 F C -1.896 174.040 175.800 0.226 0.000 1.065 240 F CA -1.971 56.100 58.000 0.118 0.000 0.929 240 F CB 1.416 40.471 39.000 0.092 0.000 1.237 240 F HN 0.389 nan 8.300 nan 0.000 0.468 241 V N 2.369 122.576 119.914 0.488 0.000 2.459 241 V HA 0.955 5.076 4.120 0.002 0.000 0.295 241 V C 0.009 176.314 176.094 0.351 0.000 1.029 241 V CA -0.007 62.523 62.300 0.384 0.000 0.874 241 V CB 0.265 32.242 31.823 0.258 0.000 0.985 241 V HN 1.368 nan 8.190 nan 0.000 0.438 242 A N 3.651 126.682 122.820 0.352 0.000 2.493 242 A HA 0.548 4.869 4.320 0.002 0.000 0.300 242 A C -0.787 176.966 177.584 0.282 0.000 1.152 242 A CA -0.719 51.441 52.037 0.206 0.000 0.643 242 A CB 1.037 20.022 19.000 -0.025 0.000 1.316 242 A HN 0.664 nan 8.150 nan 0.000 0.469 243 N N 0.191 119.092 118.700 0.335 0.000 2.513 243 N HA 0.181 4.922 4.740 0.002 0.000 0.268 243 N C -1.807 173.901 175.510 0.329 0.000 1.180 243 N CA -1.146 52.087 53.050 0.305 0.000 0.948 243 N CB 1.232 39.886 38.487 0.279 0.000 1.083 243 N HN 0.136 nan 8.380 nan 0.000 0.455 244 P HA -0.111 nan 4.420 nan 0.000 0.220 244 P C 0.759 178.143 177.300 0.140 0.000 1.144 244 P CA 1.081 64.287 63.100 0.176 0.000 0.800 244 P CB 0.092 31.859 31.700 0.110 0.000 0.772 245 A N -1.379 121.492 122.820 0.085 0.000 1.978 245 A HA -0.198 4.123 4.320 0.002 0.000 0.220 245 A C 1.846 179.409 177.584 -0.035 0.000 1.170 245 A CA 1.392 53.412 52.037 -0.029 0.000 0.636 245 A CB -1.753 17.166 19.000 -0.134 0.000 0.810 245 A HN 0.114 nan 8.150 nan 0.000 0.448 246 F N -0.592 119.431 119.950 0.122 0.000 2.234 246 F HA -0.101 4.427 4.527 0.002 0.000 0.299 246 F C 1.944 177.867 175.800 0.205 0.000 1.087 246 F CA 1.048 59.151 58.000 0.172 0.000 1.340 246 F CB -0.349 38.698 39.000 0.078 0.000 1.031 246 F HN 0.120 nan 8.300 nan 0.000 0.500 247 I N 0.091 120.853 120.570 0.320 0.000 2.252 247 I HA -0.247 3.924 4.170 0.002 0.000 0.245 247 I C 1.893 177.926 176.117 -0.139 0.000 1.102 247 I CA 1.332 62.652 61.300 0.033 0.000 1.385 247 I CB -0.759 37.276 38.000 0.057 0.000 1.064 247 I HN -0.030 nan 8.210 nan 0.000 0.414 248 D N 0.750 121.120 120.400 -0.051 0.000 2.123 248 D HA -0.199 4.442 4.640 0.002 0.000 0.196 248 D C 2.315 178.544 176.300 -0.119 0.000 0.992 248 D CA 1.677 55.624 54.000 -0.088 0.000 0.833 248 D CB -0.438 40.328 40.800 -0.057 0.000 0.954 248 D HN 0.351 nan 8.370 nan 0.000 0.455 249 A N 0.580 123.356 122.820 -0.072 0.000 1.865 249 A HA -0.165 4.156 4.320 0.002 0.000 0.217 249 A C 2.435 179.928 177.584 -0.152 0.000 1.191 249 A CA 2.457 54.430 52.037 -0.107 0.000 0.623 249 A CB -0.991 18.020 19.000 0.020 0.000 0.826 249 A HN 0.250 nan 8.150 nan 0.000 0.444 250 V N -3.229 116.608 119.914 -0.130 0.000 2.970 250 V HA -0.095 4.026 4.120 0.002 0.000 0.260 250 V C 2.151 178.043 176.094 -0.337 0.000 1.100 250 V CA 1.896 64.075 62.300 -0.202 0.000 1.122 250 V CB -0.875 30.843 31.823 -0.175 0.000 0.721 250 V HN 0.477 nan 8.190 nan 0.000 0.483 251 M N -0.091 119.263 119.600 -0.410 0.000 2.374 251 M HA 0.071 4.552 4.480 0.002 0.000 0.264 251 M C 1.882 178.078 176.300 -0.172 0.000 1.067 251 M CA 1.562 56.669 55.300 -0.321 0.000 1.103 251 M CB -0.224 32.203 32.600 -0.288 0.000 1.402 251 M HN 0.371 nan 8.290 nan 0.000 0.444 252 L N -0.745 120.383 121.223 -0.158 0.000 2.395 252 L HA -0.065 4.276 4.340 0.002 0.000 0.218 252 L C 1.992 178.803 176.870 -0.099 0.000 1.130 252 L CA 0.387 55.156 54.840 -0.119 0.000 0.826 252 L CB -0.411 41.571 42.059 -0.129 0.000 0.941 252 L HN 0.285 nan 8.230 nan 0.000 0.451 253 V N -2.965 116.890 119.914 -0.100 0.000 3.572 253 V HA 0.156 4.277 4.120 0.002 0.000 0.260 253 V C 1.087 177.161 176.094 -0.033 0.000 1.324 253 V CA -0.536 61.728 62.300 -0.061 0.000 1.068 253 V CB -0.230 31.558 31.823 -0.059 0.000 0.837 253 V HN 0.381 nan 8.190 nan 0.000 0.450 254 R N 1.803 122.276 120.500 -0.046 0.000 2.679 254 R HA 0.364 4.705 4.340 0.002 0.000 0.268 254 R C -0.242 176.038 176.300 -0.034 0.000 1.044 254 R CA -0.207 55.863 56.100 -0.051 0.000 1.105 254 R CB -0.398 29.864 30.300 -0.064 0.000 0.989 254 R HN 0.420 nan 8.270 nan 0.000 0.447 255 L N 4.048 125.269 121.223 -0.004 0.000 2.410 255 L HA 0.256 4.597 4.340 0.002 0.000 0.273 255 L C -1.676 175.244 176.870 0.083 0.000 1.144 255 L CA -1.985 52.893 54.840 0.063 0.000 0.863 255 L CB 0.449 42.585 42.059 0.128 0.000 1.140 255 L HN 0.592 nan 8.230 nan 0.000 0.463 256 P HA -0.057 nan 4.420 nan 0.000 0.268 256 P C -0.751 176.573 177.300 0.040 0.000 1.205 256 P CA 0.108 63.137 63.100 -0.119 0.000 0.771 256 P CB 0.225 31.748 31.700 -0.294 0.000 0.858 257 Y N -0.697 119.735 120.300 0.221 0.000 3.929 257 Y HA -0.267 4.284 4.550 0.001 0.000 0.225 257 Y C 1.939 177.953 175.900 0.190 0.000 1.200 257 Y CA 1.041 59.264 58.100 0.205 0.000 1.791 257 Y CB -3.293 35.321 38.460 0.256 0.000 1.561 257 Y HN 0.611 nan 8.280 nan 0.000 0.657 258 H N -1.164 118.002 119.070 0.159 0.000 2.489 258 H HA 0.128 4.684 4.556 0.002 0.000 0.293 258 H C 0.488 175.860 175.328 0.074 0.000 1.066 258 H CA 1.034 57.153 56.048 0.119 0.000 1.305 258 H CB 0.205 30.030 29.762 0.107 0.000 1.386 258 H HN 0.380 nan 8.280 nan 0.000 0.551 259 L N 2.854 123.831 121.223 -0.410 0.000 2.305 259 L HA 0.251 4.592 4.340 0.002 0.000 0.284 259 L C 0.039 176.831 176.870 -0.131 0.000 1.013 259 L CA -0.659 53.955 54.840 -0.377 0.000 0.819 259 L CB 1.744 43.440 42.059 -0.605 0.000 1.227 259 L HN 0.353 nan 8.230 nan 0.000 0.417 260 S N 2.713 118.364 115.700 -0.081 0.000 2.614 260 S HA 0.509 4.980 4.470 0.002 0.000 0.265 260 S C 1.362 175.939 174.600 -0.039 0.000 1.303 260 S CA -0.067 58.111 58.200 -0.036 0.000 1.000 260 S CB 1.147 64.326 63.200 -0.035 0.000 0.935 260 S HN 0.770 nan 8.310 nan 0.000 0.551 261 A N 1.409 124.213 122.820 -0.027 0.000 1.883 261 A HA -0.033 4.288 4.320 0.002 0.000 0.217 261 A C 2.175 179.743 177.584 -0.027 0.000 1.186 261 A CA 1.613 53.635 52.037 -0.024 0.000 0.624 261 A CB -1.207 17.777 19.000 -0.026 0.000 0.822 261 A HN 0.847 nan 8.150 nan 0.000 0.444 262 L N -0.623 120.585 121.223 -0.026 0.000 2.046 262 L HA -0.170 4.171 4.340 0.002 0.000 0.208 262 L C 2.913 179.778 176.870 -0.007 0.000 1.077 262 L CA 1.508 56.338 54.840 -0.016 0.000 0.747 262 L CB -0.646 41.402 42.059 -0.018 0.000 0.896 262 L HN 0.354 nan 8.230 nan 0.000 0.432 263 S N -0.450 115.237 115.700 -0.022 0.000 2.353 263 S HA -0.265 4.206 4.470 0.002 0.000 0.222 263 S C 1.925 176.508 174.600 -0.029 0.000 1.035 263 S CA 1.446 59.635 58.200 -0.019 0.000 1.025 263 S CB -0.298 62.869 63.200 -0.055 0.000 0.902 263 S HN 0.438 nan 8.310 nan 0.000 0.440 264 Q N 0.677 120.440 119.800 -0.062 0.000 2.030 264 Q HA -0.135 4.206 4.340 0.002 0.000 0.204 264 Q C 2.557 178.518 176.000 -0.064 0.000 0.986 264 Q CA 1.580 57.334 55.803 -0.082 0.000 0.843 264 Q CB -0.416 28.274 28.738 -0.080 0.000 0.904 264 Q HN 0.607 nan 8.270 nan 0.000 0.420 265 A N 0.959 123.756 122.820 -0.038 0.000 1.902 265 A HA -0.098 4.223 4.320 0.002 0.000 0.217 265 A C 2.284 179.854 177.584 -0.023 0.000 1.181 265 A CA 1.593 53.612 52.037 -0.029 0.000 0.623 265 A CB -0.741 18.251 19.000 -0.014 0.000 0.818 265 A HN 0.409 nan 8.150 nan 0.000 0.443 266 A N -0.264 122.568 122.820 0.019 0.000 1.930 266 A HA 0.226 4.547 4.320 0.002 0.000 0.217 266 A C 2.459 180.011 177.584 -0.053 0.000 1.175 266 A CA 1.865 53.952 52.037 0.083 0.000 0.627 266 A CB -0.865 18.285 19.000 0.251 0.000 0.815 266 A HN 0.986 nan 8.150 nan 0.000 0.443 267 A N -0.086 122.688 122.820 -0.076 0.000 1.930 267 A HA -0.024 4.297 4.320 0.002 0.000 0.217 267 A C 2.077 179.468 177.584 -0.322 0.000 1.175 267 A CA 1.358 53.229 52.037 -0.277 0.000 0.627 267 A CB -0.569 18.312 19.000 -0.198 0.000 0.815 267 A HN 0.469 nan 8.150 nan 0.000 0.443 268 I N -0.456 119.995 120.570 -0.198 0.000 2.163 268 I HA -0.250 3.921 4.170 0.002 0.000 0.243 268 I C 2.379 178.413 176.117 -0.139 0.000 1.085 268 I CA 1.268 62.473 61.300 -0.159 0.000 1.347 268 I CB -0.285 37.654 38.000 -0.102 0.000 1.044 268 I HN 0.165 nan 8.210 nan 0.000 0.408 269 V N 0.864 120.712 119.914 -0.111 0.000 2.295 269 V HA -0.329 3.792 4.120 0.002 0.000 0.246 269 V C 2.708 178.781 176.094 -0.035 0.000 1.049 269 V CA 2.049 64.331 62.300 -0.031 0.000 1.024 269 V CB -1.094 30.727 31.823 -0.002 0.000 0.648 269 V HN 0.519 nan 8.190 nan 0.000 0.447 270 A N -0.163 122.483 122.820 -0.290 0.000 1.892 270 A HA -0.238 4.083 4.320 0.002 0.000 0.218 270 A C 2.222 179.696 177.584 -0.184 0.000 1.188 270 A CA 2.205 53.994 52.037 -0.413 0.000 0.631 270 A CB -0.722 17.600 19.000 -1.130 0.000 0.822 270 A HN 0.506 nan 8.150 nan 0.000 0.447 271 L N -0.333 120.715 121.223 -0.292 0.000 2.081 271 L HA -0.246 4.095 4.340 0.002 0.000 0.212 271 L C 2.690 179.555 176.870 -0.007 0.000 1.080 271 L CA 1.931 56.677 54.840 -0.158 0.000 0.754 271 L CB -0.476 41.445 42.059 -0.230 0.000 0.893 271 L HN 0.611 nan 8.230 nan 0.000 0.433 272 R N -1.332 119.135 120.500 -0.055 0.000 2.313 272 R HA -0.061 4.280 4.340 0.002 0.000 0.199 272 R C 0.634 176.779 176.300 -0.258 0.000 0.958 272 R CA 0.739 56.763 56.100 -0.127 0.000 1.047 272 R CB -0.392 29.807 30.300 -0.168 0.000 0.955 272 R HN 0.399 nan 8.270 nan 0.000 0.481 273 H N 0.338 119.404 119.070 -0.008 0.000 2.486 273 H HA 0.151 4.708 4.556 0.001 0.000 0.284 273 H C 1.465 176.801 175.328 0.014 0.000 1.103 273 H CA 0.302 56.349 56.048 -0.001 0.000 1.089 273 H CB 1.055 30.809 29.762 -0.014 0.000 1.603 273 H HN 0.354 nan 8.280 nan 0.000 0.557 274 S N -0.154 115.613 115.700 0.111 0.000 2.368 274 S HA -0.197 4.274 4.470 0.002 0.000 0.225 274 S C 2.434 176.996 174.600 -0.065 0.000 1.030 274 S CA 0.819 59.036 58.200 0.028 0.000 0.999 274 S CB -0.298 62.964 63.200 0.103 0.000 0.844 274 S HN 0.422 nan 8.310 nan 0.000 0.459 275 A N 2.163 124.975 122.820 -0.014 0.000 1.865 275 A HA -0.166 4.155 4.320 0.002 0.000 0.217 275 A C 1.985 179.544 177.584 -0.041 0.000 1.191 275 A CA 2.052 54.070 52.037 -0.031 0.000 0.623 275 A CB -1.407 17.582 19.000 -0.018 0.000 0.826 275 A HN 0.614 nan 8.150 nan 0.000 0.444 276 D N -1.255 119.139 120.400 -0.010 0.000 2.084 276 D HA -0.119 4.522 4.640 0.002 0.000 0.194 276 D C 2.029 178.305 176.300 -0.041 0.000 0.990 276 D CA 2.119 56.112 54.000 -0.011 0.000 0.826 276 D CB -0.203 40.618 40.800 0.035 0.000 0.971 276 D HN 0.364 nan 8.370 nan 0.000 0.453 277 T N 0.122 114.660 114.554 -0.026 0.000 2.684 277 T HA -0.142 4.209 4.350 0.002 0.000 0.267 277 T C 1.926 176.558 174.700 -0.114 0.000 1.036 277 T CA 1.024 63.097 62.100 -0.045 0.000 1.148 277 T CB -0.380 68.488 68.868 0.001 0.000 0.863 277 T HN 0.164 nan 8.240 nan 0.000 0.436 278 L N 0.880 121.990 121.223 -0.188 0.000 2.551 278 L HA 0.129 4.470 4.340 0.002 0.000 0.228 278 L C 2.775 179.559 176.870 -0.144 0.000 1.153 278 L CA 0.323 55.027 54.840 -0.226 0.000 0.851 278 L CB -0.658 41.217 42.059 -0.307 0.000 0.959 278 L HN 0.336 nan 8.230 nan 0.000 0.451 279 G N 0.160 108.892 108.800 -0.114 0.000 2.462 279 G HA2 -0.298 3.663 3.960 0.002 0.000 0.220 279 G HA3 -0.298 3.663 3.960 0.002 0.000 0.220 279 G C 1.693 176.528 174.900 -0.108 0.000 1.121 279 G CA 1.320 46.362 45.100 -0.096 0.000 0.758 279 G HN 0.470 nan 8.290 nan 0.000 0.559 280 T N -1.088 113.385 114.554 -0.135 0.000 2.962 280 T HA -0.054 4.296 4.350 0.002 0.000 0.270 280 T C 2.239 176.957 174.700 0.030 0.000 1.088 280 T CA 1.084 63.093 62.100 -0.152 0.000 1.127 280 T CB -0.263 68.508 68.868 -0.161 0.000 0.883 280 T HN 0.029 nan 8.240 nan 0.000 0.493 281 V N 1.952 121.881 119.914 0.026 0.000 2.332 281 V HA -0.225 3.896 4.120 0.002 0.000 0.248 281 V C 2.765 178.937 176.094 0.129 0.000 1.055 281 V CA 2.201 64.566 62.300 0.108 0.000 1.038 281 V CB -0.772 31.008 31.823 -0.073 0.000 0.651 281 V HN 0.588 nan 8.190 nan 0.000 0.450 282 E N 0.025 120.254 120.200 0.049 0.000 2.049 282 E HA -0.277 4.074 4.350 0.002 0.000 0.198 282 E C 2.302 178.941 176.600 0.064 0.000 1.007 282 E CA 1.625 58.051 56.400 0.045 0.000 0.809 282 E CB -0.219 29.486 29.700 0.010 0.000 0.749 282 E HN 0.606 nan 8.360 nan 0.000 0.450 283 K N 0.502 120.940 120.400 0.063 0.000 2.057 283 K HA -0.126 4.195 4.320 0.002 0.000 0.207 283 K C 2.239 178.918 176.600 0.133 0.000 1.049 283 K CA 1.046 57.389 56.287 0.092 0.000 0.931 283 K CB -0.159 32.403 32.500 0.104 0.000 0.714 283 K HN 0.119 nan 8.250 nan 0.000 0.440 284 L N 0.756 122.089 121.223 0.182 0.000 2.156 284 L HA -0.129 4.212 4.340 0.002 0.000 0.208 284 L C 2.283 179.208 176.870 0.092 0.000 1.095 284 L CA 0.906 55.848 54.840 0.170 0.000 0.770 284 L CB -0.298 41.918 42.059 0.263 0.000 0.914 284 L HN 0.106 nan 8.230 nan 0.000 0.439 285 S N -0.574 115.197 115.700 0.118 0.000 2.406 285 S HA -0.097 4.374 4.470 0.002 0.000 0.228 285 S C 1.969 176.589 174.600 0.033 0.000 1.020 285 S CA 0.889 59.131 58.200 0.069 0.000 0.965 285 S CB -0.050 63.211 63.200 0.101 0.000 0.798 285 S HN 0.172 nan 8.310 nan 0.000 0.488 286 V N 1.775 121.716 119.914 0.044 0.000 2.591 286 V HA -0.022 4.099 4.120 0.002 0.000 0.249 286 V C 2.441 178.551 176.094 0.026 0.000 1.053 286 V CA 1.131 63.449 62.300 0.031 0.000 1.068 286 V CB -0.444 31.400 31.823 0.035 0.000 0.689 286 V HN 0.335 nan 8.190 nan 0.000 0.462 287 E N 0.319 120.539 120.200 0.034 0.000 2.106 287 E HA -0.171 4.180 4.350 0.002 0.000 0.192 287 E C 2.354 178.953 176.600 -0.002 0.000 0.984 287 E CA 0.682 57.097 56.400 0.025 0.000 0.806 287 E CB -0.291 29.433 29.700 0.039 0.000 0.750 287 E HN 0.408 nan 8.360 nan 0.000 0.458 288 R N 1.107 121.591 120.500 -0.026 0.000 2.091 288 R HA -0.125 4.216 4.340 0.002 0.000 0.238 288 R C 2.191 178.466 176.300 -0.042 0.000 1.136 288 R CA 1.298 57.359 56.100 -0.064 0.000 0.959 288 R CB -0.368 29.865 30.300 -0.112 0.000 0.856 288 R HN 0.038 nan 8.270 nan 0.000 0.437 289 V N 1.171 121.071 119.914 -0.023 0.000 2.295 289 V HA -0.233 3.888 4.120 0.002 0.000 0.246 289 V C 2.720 178.814 176.094 0.001 0.000 1.049 289 V CA 2.165 64.459 62.300 -0.010 0.000 1.024 289 V CB -0.697 31.126 31.823 -0.001 0.000 0.648 289 V HN 0.401 nan 8.190 nan 0.000 0.447 290 R N -0.060 120.444 120.500 0.007 0.000 2.082 290 R HA -0.170 4.170 4.340 0.002 0.000 0.234 290 R C 2.273 178.583 176.300 0.016 0.000 1.136 290 R CA 2.135 58.243 56.100 0.014 0.000 0.935 290 R CB -0.514 29.799 30.300 0.021 0.000 0.842 290 R HN 0.362 nan 8.270 nan 0.000 0.430 291 V N 1.007 120.931 119.914 0.018 0.000 2.255 291 V HA -0.291 3.830 4.120 0.002 0.000 0.247 291 V C 2.489 178.591 176.094 0.013 0.000 1.051 291 V CA 2.102 64.423 62.300 0.036 0.000 1.018 291 V CB -0.892 30.951 31.823 0.034 0.000 0.641 291 V HN 0.616 nan 8.190 nan 0.000 0.445 292 A N -0.220 122.595 122.820 -0.009 0.000 1.908 292 A HA -0.138 4.183 4.320 0.002 0.000 0.218 292 A C 2.415 180.006 177.584 0.012 0.000 1.181 292 A CA 2.219 54.251 52.037 -0.007 0.000 0.627 292 A CB -0.802 18.193 19.000 -0.007 0.000 0.818 292 A HN 0.604 nan 8.150 nan 0.000 0.445 293 A N -0.280 122.548 122.820 0.014 0.000 1.902 293 A HA -0.150 4.171 4.320 0.002 0.000 0.217 293 A C 2.189 179.787 177.584 0.024 0.000 1.181 293 A CA 2.131 54.180 52.037 0.020 0.000 0.623 293 A CB -0.425 18.585 19.000 0.016 0.000 0.818 293 A HN 0.452 nan 8.150 nan 0.000 0.443 294 R N 0.089 120.600 120.500 0.019 0.000 2.092 294 R HA 0.043 4.384 4.340 0.002 0.000 0.231 294 R C 1.850 178.170 176.300 0.032 0.000 1.119 294 R CA 1.406 57.516 56.100 0.018 0.000 0.970 294 R CB -0.901 29.404 30.300 0.008 0.000 0.864 294 R HN 0.522 nan 8.270 nan 0.000 0.440 295 L N 0.097 121.332 121.223 0.020 0.000 2.012 295 L HA -0.173 4.167 4.340 0.002 0.000 0.210 295 L C 2.314 179.286 176.870 0.169 0.000 1.073 295 L CA 1.893 56.772 54.840 0.065 0.000 0.748 295 L CB -0.448 41.544 42.059 -0.112 0.000 0.891 295 L HN 0.335 nan 8.230 nan 0.000 0.431 296 E N -0.245 120.014 120.200 0.100 0.000 2.077 296 E HA -0.284 4.067 4.350 0.002 0.000 0.193 296 E C 2.053 178.688 176.600 0.059 0.000 0.989 296 E CA 1.247 57.700 56.400 0.088 0.000 0.800 296 E CB -0.025 29.714 29.700 0.064 0.000 0.746 296 E HN 0.420 nan 8.360 nan 0.000 0.452 297 E N 0.447 120.674 120.200 0.045 0.000 2.070 297 E HA -0.242 4.109 4.350 0.002 0.000 0.197 297 E C 1.852 178.463 176.600 0.019 0.000 1.004 297 E CA 0.938 57.354 56.400 0.026 0.000 0.805 297 E CB 0.071 29.782 29.700 0.020 0.000 0.744 297 E HN 0.080 nan 8.360 nan 0.000 0.451 298 L N -0.645 120.604 121.223 0.044 0.000 2.191 298 L HA -0.001 4.340 4.340 0.002 0.000 0.212 298 L C 1.912 178.740 176.870 -0.071 0.000 1.103 298 L CA 1.971 56.821 54.840 0.018 0.000 0.769 298 L CB -0.426 41.703 42.059 0.117 0.000 0.908 298 L HN 0.498 nan 8.230 nan 0.000 0.438 299 G N -3.847 104.924 108.800 -0.047 0.000 2.175 299 G HA2 -0.248 3.713 3.960 0.002 0.000 0.182 299 G HA3 -0.248 3.713 3.960 0.002 0.000 0.182 299 G C 0.101 174.912 174.900 -0.148 0.000 1.003 299 G CA -0.386 44.648 45.100 -0.111 0.000 0.666 299 G HN 0.191 nan 8.290 nan 0.000 0.506 300 Y N 0.909 121.200 120.300 -0.015 0.000 2.330 300 Y HA 0.518 5.068 4.550 0.001 0.000 0.341 300 Y C 1.026 176.928 175.900 0.004 0.000 1.278 300 Y CA 0.472 58.566 58.100 -0.010 0.000 1.453 300 Y CB 0.948 39.454 38.460 0.078 0.000 1.342 300 Y HN 0.397 nan 8.280 nan 0.000 0.590 301 A N 2.186 125.114 122.820 0.180 0.000 2.260 301 A HA 0.586 4.907 4.320 0.002 0.000 0.312 301 A C -1.105 176.594 177.584 0.191 0.000 1.321 301 A CA -0.520 51.599 52.037 0.138 0.000 0.928 301 A CB -0.442 18.608 19.000 0.083 0.000 1.158 301 A HN 0.480 nan 8.150 nan 0.000 0.542 302 V N 3.894 123.918 119.914 0.183 0.000 2.459 302 V HA 0.291 4.412 4.120 0.002 0.000 0.295 302 V C 0.127 176.331 176.094 0.183 0.000 1.029 302 V CA -0.659 61.754 62.300 0.188 0.000 0.874 302 V CB 1.596 33.501 31.823 0.137 0.000 0.985 302 V HN 0.588 nan 8.190 nan 0.000 0.438 303 V N 7.032 127.074 119.914 0.213 0.000 2.488 303 V HA 0.250 4.371 4.120 0.002 0.000 0.277 303 V C -2.041 174.133 176.094 0.134 0.000 1.046 303 V CA -1.573 60.850 62.300 0.206 0.000 0.986 303 V CB 1.078 33.043 31.823 0.237 0.000 0.989 303 V HN 0.778 nan 8.190 nan 0.000 0.475 304 P HA 0.152 nan 4.420 nan 0.000 0.267 304 P C -0.391 176.912 177.300 0.005 0.000 1.205 304 P CA 0.392 63.520 63.100 0.048 0.000 0.765 304 P CB 0.682 32.410 31.700 0.047 0.000 0.828 305 S N 1.781 117.450 115.700 -0.051 0.000 2.568 305 S HA 0.378 4.849 4.470 0.002 0.000 0.302 305 S C -0.029 174.476 174.600 -0.158 0.000 1.082 305 S CA -0.594 57.515 58.200 -0.152 0.000 1.009 305 S CB 0.927 63.972 63.200 -0.259 0.000 1.069 305 S HN 0.372 nan 8.310 nan 0.000 0.500 306 E N 1.269 121.349 120.200 -0.201 0.000 2.887 306 E HA 0.241 4.592 4.350 0.002 0.000 0.206 306 E C -0.323 176.180 176.600 -0.162 0.000 0.983 306 E CA -0.277 56.046 56.400 -0.128 0.000 1.141 306 E CB 0.915 30.586 29.700 -0.048 0.000 1.061 306 E HN 0.604 nan 8.360 nan 0.000 0.468 307 S N 0.163 115.616 115.700 -0.410 0.000 2.971 307 S HA 0.246 4.717 4.470 0.002 0.000 0.320 307 S C 0.240 174.371 174.600 -0.781 0.000 1.111 307 S CA -0.901 56.956 58.200 -0.571 0.000 0.870 307 S CB 0.446 63.081 63.200 -0.942 0.000 1.331 307 S HN 0.128 nan 8.310 nan 0.000 0.635 308 N N 0.576 118.661 118.700 -1.025 0.000 2.378 308 N HA 0.267 5.008 4.740 0.002 0.000 0.243 308 N C -0.517 174.806 175.510 -0.311 0.000 1.137 308 N CA -0.463 52.147 53.050 -0.734 0.000 0.862 308 N CB -0.951 36.939 38.487 -0.995 0.000 1.116 308 N HN 0.671 nan 8.380 nan 0.000 0.499 309 F N -3.223 116.536 119.950 -0.318 0.000 2.713 309 F HA 0.749 5.277 4.527 0.002 0.000 0.311 309 F C -1.495 174.212 175.800 -0.154 0.000 1.141 309 F CA -1.446 56.415 58.000 -0.231 0.000 0.939 309 F CB 0.988 39.852 39.000 -0.226 0.000 1.325 309 F HN -0.243 nan 8.300 nan 0.000 0.453 310 V N 1.940 121.946 119.914 0.152 0.000 2.623 310 V HA 0.385 4.506 4.120 0.002 0.000 0.304 310 V C -1.469 174.853 176.094 0.381 0.000 1.054 310 V CA -0.575 61.813 62.300 0.147 0.000 0.882 310 V CB 1.861 33.688 31.823 0.007 0.000 1.002 310 V HN 0.739 nan 8.190 nan 0.000 0.424 311 F N 7.544 127.615 119.950 0.202 0.000 2.405 311 F HA 0.807 5.335 4.527 0.001 0.000 0.355 311 F C -0.526 175.459 175.800 0.309 0.000 1.121 311 F CA -1.276 56.836 58.000 0.188 0.000 1.112 311 F CB 0.833 39.833 39.000 0.000 0.000 1.126 311 F HN 0.465 nan 8.300 nan 0.000 0.481 312 F N 3.111 122.908 119.950 -0.255 0.000 2.626 312 F HA 0.970 5.499 4.527 0.003 0.000 0.311 312 F C -0.521 175.104 175.800 -0.290 0.000 1.088 312 F CA -1.187 56.708 58.000 -0.175 0.000 0.949 312 F CB 1.225 40.164 39.000 -0.101 0.000 1.322 312 F HN 0.656 nan 8.300 nan 0.000 0.461 313 G N 0.057 108.670 108.800 -0.312 0.000 2.782 313 G HA2 0.446 4.406 3.960 0.002 0.000 0.304 313 G HA3 0.446 4.406 3.960 0.002 0.000 0.304 313 G C -2.332 172.300 174.900 -0.447 0.000 1.315 313 G CA -0.699 43.965 45.100 -0.726 0.000 0.791 313 G HN 0.747 nan 8.290 nan 0.000 0.519 314 D N -0.152 119.941 120.400 -0.512 0.000 2.446 314 D HA 0.532 5.173 4.640 0.002 0.000 0.251 314 D C -0.853 175.222 176.300 -0.375 0.000 1.137 314 D CA -0.505 53.192 54.000 -0.505 0.000 0.890 314 D CB 0.410 41.059 40.800 -0.250 0.000 1.071 314 D HN 0.048 nan 8.370 nan 0.000 0.528 315 F N 1.106 120.986 119.950 -0.116 0.000 2.389 315 F HA 0.180 4.707 4.527 0.001 0.000 0.337 315 F C 2.169 177.961 175.800 -0.014 0.000 1.112 315 F CA -0.470 57.513 58.000 -0.029 0.000 1.192 315 F CB 1.089 40.087 39.000 -0.003 0.000 1.185 315 F HN 0.211 nan 8.300 nan 0.000 0.552 316 S N -0.537 115.282 115.700 0.199 0.000 2.383 316 S HA -0.130 4.341 4.470 0.002 0.000 0.227 316 S C 0.226 174.903 174.600 0.129 0.000 1.026 316 S CA 1.167 59.442 58.200 0.125 0.000 0.981 316 S CB -0.162 63.094 63.200 0.093 0.000 0.818 316 S HN 0.650 nan 8.310 nan 0.000 0.472 317 D N 0.344 120.836 120.400 0.154 0.000 2.336 317 D HA 0.279 4.920 4.640 0.002 0.000 0.248 317 D C 0.275 176.625 176.300 0.083 0.000 1.326 317 D CA -0.415 53.654 54.000 0.115 0.000 0.973 317 D CB 1.015 41.870 40.800 0.092 0.000 1.255 317 D HN -0.019 nan 8.370 nan 0.000 0.558 318 Q N 1.267 121.118 119.800 0.085 0.000 2.291 318 Q HA -0.095 4.246 4.340 0.002 0.000 0.205 318 Q C 1.648 177.634 176.000 -0.025 0.000 0.970 318 Q CA 1.194 56.959 55.803 -0.062 0.000 0.876 318 Q CB -0.437 28.320 28.738 0.031 0.000 0.935 318 Q HN 0.607 nan 8.270 nan 0.000 0.455 319 H N 0.477 119.537 119.070 -0.015 0.000 2.357 319 H HA 0.072 4.629 4.556 0.002 0.000 0.301 319 H C 1.775 177.185 175.328 0.138 0.000 1.082 319 H CA 1.447 57.526 56.048 0.051 0.000 1.342 319 H CB 0.158 29.916 29.762 -0.007 0.000 1.389 319 H HN 0.392 nan 8.280 nan 0.000 0.511 320 A N 1.112 123.975 122.820 0.071 0.000 1.933 320 A HA -0.119 4.201 4.320 0.002 0.000 0.218 320 A C 2.668 180.204 177.584 -0.080 0.000 1.175 320 A CA 1.683 53.721 52.037 0.003 0.000 0.628 320 A CB -0.957 18.060 19.000 0.029 0.000 0.814 320 A HN 0.558 nan 8.150 nan 0.000 0.444 321 A N -1.539 121.170 122.820 -0.185 0.000 1.902 321 A HA -0.155 4.166 4.320 0.002 0.000 0.217 321 A C 1.976 179.521 177.584 -0.064 0.000 1.181 321 A CA 1.557 53.381 52.037 -0.355 0.000 0.623 321 A CB -0.915 17.320 19.000 -1.275 0.000 0.818 321 A HN 0.873 nan 8.150 nan 0.000 0.443 322 W N 0.795 121.967 121.300 -0.214 0.000 2.335 322 W HA -0.236 4.425 4.660 0.002 0.000 0.311 322 W C 2.292 178.762 176.519 -0.082 0.000 1.213 322 W CA 2.174 59.454 57.345 -0.109 0.000 1.274 322 W CB -0.311 29.017 29.460 -0.221 0.000 1.148 322 W HN 0.459 nan 8.180 nan 0.000 0.498 323 Q N -0.189 119.494 119.800 -0.195 0.000 2.124 323 Q HA -0.189 4.151 4.340 0.002 0.000 0.202 323 Q C 2.438 178.270 176.000 -0.282 0.000 0.977 323 Q CA 1.818 57.417 55.803 -0.341 0.000 0.850 323 Q CB -0.701 27.946 28.738 -0.152 0.000 0.901 323 Q HN 0.391 nan 8.270 nan 0.000 0.429 324 A N 0.259 122.959 122.820 -0.199 0.000 1.933 324 A HA -0.169 4.152 4.320 0.002 0.000 0.218 324 A C 1.740 179.168 177.584 -0.259 0.000 1.175 324 A CA 1.107 53.013 52.037 -0.218 0.000 0.628 324 A CB -0.665 18.194 19.000 -0.236 0.000 0.814 324 A HN 0.286 nan 8.150 nan 0.000 0.444 325 F N -0.763 119.055 119.950 -0.219 0.000 2.113 325 F HA -0.116 4.411 4.527 0.001 0.000 0.297 325 F C 2.080 177.726 175.800 -0.257 0.000 1.103 325 F CA 1.517 59.408 58.000 -0.181 0.000 1.248 325 F CB -0.548 38.377 39.000 -0.124 0.000 0.999 325 F HN 0.255 nan 8.300 nan 0.000 0.475 326 L N 0.390 121.452 121.223 -0.269 0.000 2.012 326 L HA -0.248 4.093 4.340 0.002 0.000 0.210 326 L C 1.863 178.602 176.870 -0.217 0.000 1.073 326 L CA 1.975 56.596 54.840 -0.365 0.000 0.748 326 L CB -0.978 40.656 42.059 -0.708 0.000 0.891 326 L HN 0.003 nan 8.230 nan 0.000 0.431 327 D N -0.376 119.902 120.400 -0.205 0.000 2.221 327 D HA -0.156 4.485 4.640 0.002 0.000 0.204 327 D C 1.904 178.139 176.300 -0.107 0.000 0.982 327 D CA 1.069 54.985 54.000 -0.141 0.000 0.857 327 D CB -0.077 40.643 40.800 -0.133 0.000 0.934 327 D HN 0.410 nan 8.370 nan 0.000 0.475 328 R N -0.766 119.671 120.500 -0.105 0.000 2.356 328 R HA 0.277 4.618 4.340 0.002 0.000 0.234 328 R C 1.111 177.391 176.300 -0.033 0.000 0.929 328 R CA 0.413 56.469 56.100 -0.073 0.000 1.084 328 R CB 0.511 30.753 30.300 -0.097 0.000 1.105 328 R HN 0.087 nan 8.270 nan 0.000 0.515 329 G N 0.300 109.075 108.800 -0.041 0.000 2.143 329 G HA2 -0.237 3.724 3.960 0.002 0.000 0.249 329 G HA3 -0.237 3.724 3.960 0.002 0.000 0.249 329 G C -0.077 174.825 174.900 0.004 0.000 0.981 329 G CA -0.018 45.067 45.100 -0.025 0.000 0.665 329 G HN 0.154 nan 8.290 nan 0.000 0.528 330 V N 0.900 120.834 119.914 0.034 0.000 2.378 330 V HA 0.648 4.769 4.120 0.002 0.000 0.288 330 V C -0.005 176.097 176.094 0.012 0.000 1.016 330 V CA -0.905 61.449 62.300 0.090 0.000 0.840 330 V CB 1.663 33.655 31.823 0.281 0.000 0.994 330 V HN 0.367 nan 8.190 nan 0.000 0.431 331 L N 7.908 129.119 121.223 -0.020 0.000 2.255 331 L HA 0.637 4.978 4.340 0.002 0.000 0.289 331 L C -0.110 176.762 176.870 0.004 0.000 1.046 331 L CA 0.334 55.154 54.840 -0.035 0.000 0.816 331 L CB 0.449 42.511 42.059 0.005 0.000 1.197 331 L HN 0.693 nan 8.230 nan 0.000 0.427 332 I N 1.347 121.931 120.570 0.023 0.000 3.709 332 I HA 0.701 4.872 4.170 0.002 0.000 0.274 332 I C -0.497 175.762 176.117 0.236 0.000 1.240 332 I CA -1.368 59.953 61.300 0.036 0.000 1.076 332 I CB 1.368 39.288 38.000 -0.132 0.000 1.389 332 I HN 0.510 nan 8.210 nan 0.000 0.529 333 R N 1.453 122.021 120.500 0.112 0.000 2.387 333 R HA 0.294 4.635 4.340 0.002 0.000 0.314 333 R C -1.322 174.958 176.300 -0.033 0.000 0.958 333 R CA -0.366 55.755 56.100 0.036 0.000 0.846 333 R CB 0.759 31.046 30.300 -0.022 0.000 1.147 333 R HN 0.669 nan 8.270 nan 0.000 0.447 334 D N 4.248 124.509 120.400 -0.232 0.000 2.411 334 D HA 0.038 4.679 4.640 0.002 0.000 0.225 334 D C 0.665 176.870 176.300 -0.158 0.000 1.156 334 D CA -0.334 53.523 54.000 -0.238 0.000 0.874 334 D CB 1.227 41.751 40.800 -0.460 0.000 1.034 334 D HN 0.395 nan 8.370 nan 0.000 0.502 335 V N 1.833 121.722 119.914 -0.041 0.000 3.620 335 V HA 0.339 4.459 4.120 0.002 0.000 0.286 335 V C 1.385 177.478 176.094 -0.002 0.000 1.288 335 V CA 0.309 62.602 62.300 -0.012 0.000 1.178 335 V CB -0.575 31.275 31.823 0.045 0.000 0.986 335 V HN 0.695 nan 8.190 nan 0.000 0.431 336 G N 0.783 109.572 108.800 -0.019 0.000 2.143 336 G HA2 -0.194 3.767 3.960 0.002 0.000 0.248 336 G HA3 -0.194 3.767 3.960 0.002 0.000 0.248 336 G C -0.188 174.744 174.900 0.054 0.000 0.991 336 G CA 0.289 45.383 45.100 -0.010 0.000 0.689 336 G HN 0.512 nan 8.290 nan 0.000 0.522 337 I N 1.064 121.704 120.570 0.117 0.000 2.339 337 I HA 0.610 4.781 4.170 0.002 0.000 0.290 337 I C 0.994 177.238 176.117 0.212 0.000 0.994 337 I CA -1.134 60.281 61.300 0.191 0.000 1.191 337 I CB 0.934 39.120 38.000 0.310 0.000 1.343 337 I HN 0.352 nan 8.210 nan 0.000 0.458 338 A N 4.498 127.438 122.820 0.200 0.000 2.548 338 A HA 0.436 4.756 4.320 0.002 0.000 0.247 338 A C 1.330 179.088 177.584 0.290 0.000 1.067 338 A CA 0.881 53.034 52.037 0.194 0.000 0.757 338 A CB -0.384 18.709 19.000 0.154 0.000 0.996 338 A HN 1.402 nan 8.150 nan 0.000 0.504 339 G N 1.980 110.899 108.800 0.198 0.000 2.217 339 G HA2 -0.206 3.755 3.960 0.002 0.000 0.246 339 G HA3 -0.206 3.755 3.960 0.002 0.000 0.246 339 G C 0.098 174.898 174.900 -0.166 0.000 0.990 339 G CA 0.791 45.935 45.100 0.072 0.000 0.627 339 G HN 1.196 nan 8.290 nan 0.000 0.522 340 H N -0.791 118.253 119.070 -0.043 0.000 2.747 340 H HA 0.853 5.410 4.556 0.001 0.000 0.371 340 H C 0.169 175.307 175.328 -0.317 0.000 1.161 340 H CA -0.603 55.222 56.048 -0.373 0.000 1.167 340 H CB 1.726 30.949 29.762 -0.898 0.000 1.732 340 H HN 0.254 nan 8.280 nan 0.000 0.544 341 L N 0.716 121.665 121.223 -0.457 0.000 2.359 341 L HA 0.601 4.942 4.340 0.002 0.000 0.256 341 L C -0.536 176.211 176.870 -0.204 0.000 1.026 341 L CA -0.994 53.654 54.840 -0.320 0.000 0.828 341 L CB 2.566 44.380 42.059 -0.407 0.000 1.406 341 L HN 0.397 nan 8.230 nan 0.000 0.413 342 R N 0.456 120.981 120.500 0.041 0.000 2.439 342 R HA 0.450 4.791 4.340 0.002 0.000 0.310 342 R C -1.221 175.124 176.300 0.076 0.000 0.955 342 R CA -0.225 55.980 56.100 0.175 0.000 0.853 342 R CB 1.974 32.355 30.300 0.137 0.000 1.171 342 R HN 0.659 nan 8.270 nan 0.000 0.449 343 T N 2.342 116.937 114.554 0.068 0.000 2.829 343 T HA 0.315 4.666 4.350 0.002 0.000 0.282 343 T C -0.288 174.308 174.700 -0.173 0.000 0.990 343 T CA -0.126 61.827 62.100 -0.245 0.000 1.028 343 T CB 1.127 69.452 68.868 -0.905 0.000 0.951 343 T HN 0.558 nan 8.240 nan 0.000 0.460 344 T N 5.606 120.057 114.554 -0.171 0.000 2.910 344 T HA 0.403 4.754 4.350 0.002 0.000 0.293 344 T C 0.249 174.850 174.700 -0.165 0.000 1.015 344 T CA -0.647 61.400 62.100 -0.088 0.000 1.094 344 T CB 0.309 69.149 68.868 -0.047 0.000 0.968 344 T HN 0.436 nan 8.240 nan 0.000 0.521 345 I N 3.099 123.598 120.570 -0.119 0.000 2.352 345 I HA 0.321 4.492 4.170 0.002 0.000 0.290 345 I C 1.115 177.184 176.117 -0.080 0.000 1.036 345 I CA -0.078 61.151 61.300 -0.117 0.000 1.336 345 I CB 0.159 38.093 38.000 -0.110 0.000 1.407 345 I HN 0.737 nan 8.210 nan 0.000 0.497 346 G N 5.850 114.597 108.800 -0.088 0.000 2.641 346 G HA2 0.565 4.526 3.960 0.002 0.000 0.239 346 G HA3 0.565 4.526 3.960 0.002 0.000 0.239 346 G C -0.064 174.763 174.900 -0.122 0.000 1.402 346 G CA -0.407 44.631 45.100 -0.103 0.000 1.046 346 G HN 0.508 nan 8.290 nan 0.000 0.565 347 V N -1.621 118.173 119.914 -0.201 0.000 2.881 347 V HA 0.335 4.456 4.120 0.002 0.000 0.303 347 V C -1.431 174.633 176.094 -0.050 0.000 1.070 347 V CA -1.081 61.107 62.300 -0.187 0.000 1.074 347 V CB 1.355 33.007 31.823 -0.286 0.000 1.012 347 V HN 0.437 nan 8.190 nan 0.000 0.482 348 P HA -0.155 nan 4.420 nan 0.000 0.217 348 P C 1.337 178.651 177.300 0.023 0.000 1.151 348 P CA 1.921 65.038 63.100 0.029 0.000 0.849 348 P CB 0.165 31.893 31.700 0.047 0.000 0.787 349 E N -0.552 119.656 120.200 0.013 0.000 2.150 349 E HA -0.156 4.195 4.350 0.002 0.000 0.193 349 E C 1.945 178.557 176.600 0.020 0.000 0.985 349 E CA 0.974 57.383 56.400 0.015 0.000 0.814 349 E CB -0.565 29.140 29.700 0.009 0.000 0.752 349 E HN 0.415 nan 8.360 nan 0.000 0.466 350 E N 0.487 120.691 120.200 0.006 0.000 2.047 350 E HA -0.131 4.220 4.350 0.002 0.000 0.191 350 E C 1.744 178.383 176.600 0.065 0.000 0.987 350 E CA 0.894 57.305 56.400 0.018 0.000 0.799 350 E CB -0.031 29.656 29.700 -0.023 0.000 0.752 350 E HN 0.207 nan 8.360 nan 0.000 0.449 351 N N 1.259 119.992 118.700 0.055 0.000 2.120 351 N HA -0.157 4.584 4.740 0.002 0.000 0.188 351 N C 1.324 176.917 175.510 0.139 0.000 1.024 351 N CA 1.180 54.298 53.050 0.113 0.000 0.852 351 N CB -0.357 38.170 38.487 0.066 0.000 1.003 351 N HN 0.147 nan 8.380 nan 0.000 0.424 352 D N 0.985 121.432 120.400 0.077 0.000 2.104 352 D HA -0.087 4.554 4.640 0.002 0.000 0.194 352 D C 1.870 178.202 176.300 0.053 0.000 0.994 352 D CA 1.339 55.370 54.000 0.052 0.000 0.830 352 D CB -0.391 40.428 40.800 0.032 0.000 0.959 352 D HN 0.251 nan 8.370 nan 0.000 0.452 353 A N 0.352 123.214 122.820 0.070 0.000 1.902 353 A HA -0.172 4.149 4.320 0.002 0.000 0.217 353 A C 2.127 179.781 177.584 0.117 0.000 1.181 353 A CA 1.231 53.311 52.037 0.072 0.000 0.623 353 A CB -1.038 18.004 19.000 0.070 0.000 0.818 353 A HN 0.279 nan 8.150 nan 0.000 0.443 354 F N 0.484 120.460 119.950 0.043 0.000 2.095 354 F HA -0.194 4.334 4.527 0.001 0.000 0.298 354 F C 1.769 177.639 175.800 0.116 0.000 1.104 354 F CA 1.672 59.723 58.000 0.086 0.000 1.232 354 F CB -0.426 38.569 39.000 -0.009 0.000 0.987 354 F HN 0.137 nan 8.300 nan 0.000 0.475 355 L N 0.801 121.884 121.223 -0.234 0.000 2.046 355 L HA -0.214 4.127 4.340 0.002 0.000 0.208 355 L C 2.238 178.994 176.870 -0.190 0.000 1.077 355 L CA 1.733 56.394 54.840 -0.299 0.000 0.747 355 L CB -1.573 40.438 42.059 -0.080 0.000 0.896 355 L HN 0.168 nan 8.230 nan 0.000 0.432 356 D N -0.482 119.859 120.400 -0.098 0.000 2.104 356 D HA -0.164 4.477 4.640 0.002 0.000 0.194 356 D C 2.184 178.421 176.300 -0.106 0.000 0.994 356 D CA 1.595 55.550 54.000 -0.074 0.000 0.830 356 D CB 0.015 40.792 40.800 -0.039 0.000 0.959 356 D HN 0.320 nan 8.370 nan 0.000 0.452 357 A N 0.978 123.728 122.820 -0.117 0.000 1.898 357 A HA -0.005 4.315 4.320 0.002 0.000 0.216 357 A C 2.312 179.709 177.584 -0.311 0.000 1.181 357 A CA 2.082 54.003 52.037 -0.193 0.000 0.620 357 A CB -0.666 18.266 19.000 -0.114 0.000 0.819 357 A HN 0.231 nan 8.150 nan 0.000 0.442 358 A N -0.204 122.464 122.820 -0.253 0.000 1.972 358 A HA 0.162 4.483 4.320 0.002 0.000 0.219 358 A C 2.405 180.032 177.584 0.071 0.000 1.169 358 A CA 1.965 53.934 52.037 -0.114 0.000 0.635 358 A CB -0.784 17.978 19.000 -0.396 0.000 0.810 358 A HN 0.999 nan 8.150 nan 0.000 0.446 359 A N -0.353 122.448 122.820 -0.031 0.000 1.929 359 A HA -0.083 4.238 4.320 0.002 0.000 0.216 359 A C 1.912 179.474 177.584 -0.038 0.000 1.176 359 A CA 1.398 53.430 52.037 -0.008 0.000 0.628 359 A CB -0.360 18.619 19.000 -0.035 0.000 0.816 359 A HN 0.617 nan 8.150 nan 0.000 0.444 360 E N -0.328 119.824 120.200 -0.079 0.000 2.107 360 E HA -0.081 4.269 4.350 0.002 0.000 0.191 360 E C 1.776 178.324 176.600 -0.086 0.000 0.982 360 E CA 1.031 57.378 56.400 -0.089 0.000 0.809 360 E CB -0.215 29.416 29.700 -0.115 0.000 0.756 360 E HN 0.681 nan 8.360 nan 0.000 0.459 361 I N 0.885 121.388 120.570 -0.111 0.000 2.394 361 I HA -0.204 3.967 4.170 0.002 0.000 0.251 361 I C 2.457 178.609 176.117 0.058 0.000 1.136 361 I CA 0.586 61.840 61.300 -0.077 0.000 1.425 361 I CB -0.012 37.852 38.000 -0.228 0.000 1.079 361 I HN 0.102 nan 8.210 nan 0.000 0.425 362 I N 0.969 121.574 120.570 0.058 0.000 2.394 362 I HA -0.273 3.898 4.170 0.002 0.000 0.251 362 I C 2.316 178.383 176.117 -0.084 0.000 1.136 362 I CA 1.519 62.764 61.300 -0.091 0.000 1.425 362 I CB -0.131 37.645 38.000 -0.375 0.000 1.079 362 I HN 0.103 nan 8.210 nan 0.000 0.425 363 K N 0.286 120.651 120.400 -0.059 0.000 2.211 363 K HA -0.086 4.235 4.320 0.002 0.000 0.203 363 K C 1.870 178.451 176.600 -0.033 0.000 1.050 363 K CA 1.082 57.338 56.287 -0.051 0.000 0.945 363 K CB -0.123 32.348 32.500 -0.048 0.000 0.732 363 K HN 0.416 nan 8.250 nan 0.000 0.451 364 L N 0.561 121.772 121.223 -0.020 0.000 2.376 364 L HA -0.046 4.295 4.340 0.002 0.000 0.219 364 L C 0.401 177.279 176.870 0.014 0.000 1.133 364 L CA 0.061 54.896 54.840 -0.008 0.000 0.816 364 L CB -0.802 41.249 42.059 -0.013 0.000 0.933 364 L HN 0.297 nan 8.230 nan 0.000 0.449 365 N N 0.806 119.521 118.700 0.024 0.000 2.714 365 N HA -0.195 4.546 4.740 0.002 0.000 0.253 365 N C -0.283 175.276 175.510 0.081 0.000 1.024 365 N CA 0.376 53.448 53.050 0.036 0.000 0.726 365 N CB -1.156 37.333 38.487 0.004 0.000 0.908 365 N HN 0.250 nan 8.380 nan 0.000 0.542 366 L N 0.000 121.314 121.223 0.152 0.000 2.949 366 L HA 0.000 4.341 4.340 0.002 0.000 0.249 366 L CA 0.000 54.937 54.840 0.162 0.000 0.813 366 L CB 0.000 42.127 42.059 0.113 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502