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 1n3o_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDSLSFGFPT FPSDQKNLIF QGDAQIKNNA VQLTKTDSNG NPVASTVGRI DATA SEQUENCE LFSAQVHLWE KSSSRVANFQ SQFSFSLKSP LSNGADGIAF FIAPPDTTIP DATA SEQUENCE SGSGGGLLGL FAPGTAQNTS ANQVIAVEFD TFYAQDSNTW DPNYPHIGID DATA SEQUENCE VNSIRSVKTV KWDRRDGQSL NVLVTFNPST RNLDVVATYS DGTRYEVSYE DATA SEQUENCE VDVRSVLPEW VRVGFSAASG EQYQTHTLES WSFTSTLLYT A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.119 176.000 0.199 0.000 1.003 1 Q CA 0.000 55.937 55.803 0.224 0.000 1.022 1 Q CB 0.000 28.849 28.738 0.185 0.000 1.108 2 D N 0.836 121.315 120.400 0.131 0.000 2.183 2 D HA 0.014 4.648 4.640 -0.010 0.000 0.203 2 D C 0.202 176.532 176.300 0.050 0.000 0.969 2 D CA 1.775 55.813 54.000 0.063 0.000 0.842 2 D CB 0.444 41.263 40.800 0.032 0.000 0.957 2 D HN 0.582 nan 8.370 nan 0.000 0.484 3 S N -0.424 115.322 115.700 0.075 0.000 2.548 3 S HA 0.676 5.140 4.470 -0.010 0.000 0.286 3 S C -1.000 173.663 174.600 0.105 0.000 1.098 3 S CA -0.977 57.265 58.200 0.069 0.000 0.930 3 S CB 2.565 65.788 63.200 0.039 0.000 1.070 3 S HN 0.028 nan 8.310 nan 0.000 0.480 4 L N 1.126 122.418 121.223 0.115 0.000 2.472 4 L HA 0.873 5.208 4.340 -0.010 0.000 0.260 4 L C -0.964 175.966 176.870 0.100 0.000 0.963 4 L CA 0.198 55.134 54.840 0.160 0.000 0.829 4 L CB 2.127 44.344 42.059 0.264 0.000 1.348 4 L HN 1.000 nan 8.230 nan 0.000 0.408 5 S N 3.062 118.803 115.700 0.068 0.000 2.537 5 S HA 0.911 5.375 4.470 -0.010 0.000 0.270 5 S C -1.636 172.928 174.600 -0.060 0.000 1.142 5 S CA -0.382 57.765 58.200 -0.088 0.000 0.870 5 S CB 0.962 64.102 63.200 -0.100 0.000 1.112 5 S HN 0.795 nan 8.310 nan 0.000 0.466 6 F N 0.193 120.012 119.950 -0.219 0.000 2.678 6 F HA 0.887 5.408 4.527 -0.010 0.000 0.308 6 F C -0.390 175.192 175.800 -0.363 0.000 1.118 6 F CA -0.659 57.121 58.000 -0.368 0.000 0.959 6 F CB 1.004 39.606 39.000 -0.663 0.000 1.305 6 F HN 0.757 nan 8.300 nan 0.000 0.443 7 G N 1.172 109.892 108.800 -0.134 0.000 2.740 7 G HA2 0.607 4.561 3.960 -0.010 0.000 0.296 7 G HA3 0.607 4.561 3.960 -0.010 0.000 0.296 7 G C -2.434 172.330 174.900 -0.227 0.000 1.439 7 G CA -0.701 44.328 45.100 -0.118 0.000 1.066 7 G HN 0.523 nan 8.290 nan 0.000 0.527 8 F N 2.889 122.813 119.950 -0.042 0.000 2.359 8 F HA 0.365 4.886 4.527 -0.010 0.000 0.369 8 F C -1.641 174.014 175.800 -0.241 0.000 1.084 8 F CA -2.137 55.716 58.000 -0.244 0.000 1.096 8 F CB 2.755 41.383 39.000 -0.619 0.000 1.335 8 F HN 0.291 nan 8.300 nan 0.000 0.457 9 P HA -0.051 nan 4.420 nan 0.000 0.217 9 P C 0.286 177.581 177.300 -0.009 0.000 1.150 9 P CA 1.281 64.385 63.100 0.007 0.000 0.832 9 P CB 0.269 31.970 31.700 0.002 0.000 0.787 10 T N -5.094 109.414 114.554 -0.078 0.000 2.754 10 T HA 0.543 4.887 4.350 -0.010 0.000 0.296 10 T C -1.248 173.336 174.700 -0.194 0.000 1.205 10 T CA -0.716 61.361 62.100 -0.038 0.000 1.009 10 T CB 0.856 69.764 68.868 0.068 0.000 1.368 10 T HN -0.302 nan 8.240 nan 0.000 0.509 11 F N 1.492 121.565 119.950 0.204 0.000 2.453 11 F HA 0.478 4.999 4.527 -0.011 0.000 0.358 11 F C -2.530 173.375 175.800 0.175 0.000 1.129 11 F CA -2.113 56.017 58.000 0.216 0.000 1.200 11 F CB 1.150 40.235 39.000 0.142 0.000 1.431 11 F HN 0.300 nan 8.300 nan 0.000 0.503 12 P HA -0.003 nan 4.420 nan 0.000 0.270 12 P C 0.994 178.421 177.300 0.213 0.000 1.223 12 P CA 0.241 63.462 63.100 0.202 0.000 0.785 12 P CB 1.033 32.826 31.700 0.155 0.000 0.923 13 S N 0.759 116.546 115.700 0.145 0.000 2.383 13 S HA -0.148 4.316 4.470 -0.010 0.000 0.229 13 S C 0.602 175.272 174.600 0.118 0.000 1.030 13 S CA 1.411 59.678 58.200 0.111 0.000 1.002 13 S CB -1.063 62.176 63.200 0.066 0.000 0.829 13 S HN 0.618 nan 8.310 nan 0.000 0.467 14 D N 2.264 122.737 120.400 0.122 0.000 2.483 14 D HA 0.204 4.838 4.640 -0.010 0.000 0.220 14 D C -0.348 176.054 176.300 0.170 0.000 1.173 14 D CA -0.267 53.804 54.000 0.118 0.000 0.964 14 D CB 0.115 40.966 40.800 0.086 0.000 1.046 14 D HN 0.162 nan 8.370 nan 0.000 0.517 15 Q N 1.518 121.450 119.800 0.220 0.000 2.230 15 Q HA 0.285 4.619 4.340 -0.010 0.000 0.253 15 Q C 0.611 176.738 176.000 0.210 0.000 0.919 15 Q CA -0.573 55.401 55.803 0.285 0.000 0.908 15 Q CB 2.470 31.465 28.738 0.428 0.000 1.245 15 Q HN 0.333 nan 8.270 nan 0.000 0.437 16 K N 0.740 121.237 120.400 0.162 0.000 2.474 16 K HA 0.192 4.506 4.320 -0.010 0.000 0.202 16 K C 0.247 176.851 176.600 0.007 0.000 1.248 16 K CA 0.221 56.555 56.287 0.079 0.000 0.946 16 K CB 0.777 33.306 32.500 0.048 0.000 1.102 16 K HN 0.396 nan 8.250 nan 0.000 0.541 17 N N 0.984 119.681 118.700 -0.005 0.000 2.273 17 N HA 0.177 4.911 4.740 -0.010 0.000 0.231 17 N C -0.336 175.007 175.510 -0.280 0.000 1.134 17 N CA 0.080 52.994 53.050 -0.227 0.000 0.856 17 N CB 1.065 39.321 38.487 -0.386 0.000 1.068 17 N HN 0.061 nan 8.380 nan 0.000 0.510 18 L N 1.086 122.219 121.223 -0.150 0.000 2.329 18 L HA 0.547 4.881 4.340 -0.010 0.000 0.279 18 L C -0.086 176.531 176.870 -0.422 0.000 1.014 18 L CA -0.672 53.974 54.840 -0.325 0.000 0.814 18 L CB 2.220 43.968 42.059 -0.519 0.000 1.257 18 L HN -0.168 nan 8.230 nan 0.000 0.424 19 I N 3.005 123.345 120.570 -0.384 0.000 2.304 19 I HA 0.240 4.404 4.170 -0.010 0.000 0.291 19 I C -0.729 175.197 176.117 -0.319 0.000 1.018 19 I CA -0.196 60.959 61.300 -0.243 0.000 1.260 19 I CB 0.656 38.567 38.000 -0.148 0.000 1.390 19 I HN 0.325 nan 8.210 nan 0.000 0.475 20 F N 5.223 125.155 119.950 -0.030 0.000 2.410 20 F HA 0.416 4.937 4.527 -0.010 0.000 0.349 20 F C 0.452 176.233 175.800 -0.032 0.000 1.117 20 F CA -0.330 57.649 58.000 -0.035 0.000 1.104 20 F CB 0.967 39.945 39.000 -0.037 0.000 1.122 20 F HN 0.390 nan 8.300 nan 0.000 0.483 21 Q N 1.690 121.565 119.800 0.124 0.000 2.377 21 Q HA 0.632 4.966 4.340 -0.010 0.000 0.271 21 Q C 0.480 176.506 176.000 0.043 0.000 1.077 21 Q CA -0.579 55.260 55.803 0.059 0.000 0.820 21 Q CB 2.504 31.254 28.738 0.019 0.000 1.347 21 Q HN 0.894 nan 8.270 nan 0.000 0.444 22 G N 2.156 110.967 108.800 0.017 0.000 2.550 22 G HA2 -0.294 3.660 3.960 -0.010 0.000 0.277 22 G HA3 -0.294 3.660 3.960 -0.010 0.000 0.277 22 G C -0.131 174.771 174.900 0.003 0.000 1.190 22 G CA 0.252 45.351 45.100 -0.002 0.000 0.971 22 G HN 0.752 nan 8.290 nan 0.000 0.559 23 D N 2.014 122.411 120.400 -0.006 0.000 2.328 23 D HA 0.418 5.052 4.640 -0.010 0.000 0.221 23 D C 1.362 177.660 176.300 -0.005 0.000 1.072 23 D CA 0.815 54.807 54.000 -0.012 0.000 0.850 23 D CB -0.002 40.788 40.800 -0.017 0.000 0.922 23 D HN 0.838 nan 8.370 nan 0.000 0.516 24 A N 1.574 124.414 122.820 0.034 0.000 2.477 24 A HA 0.309 4.623 4.320 -0.010 0.000 0.246 24 A C 0.448 178.044 177.584 0.021 0.000 1.078 24 A CA 0.170 52.252 52.037 0.075 0.000 0.770 24 A CB 0.196 19.296 19.000 0.168 0.000 1.011 24 A HN 0.231 nan 8.150 nan 0.000 0.494 25 Q N 1.473 121.244 119.800 -0.049 0.000 2.578 25 Q HA 0.552 4.886 4.340 -0.010 0.000 0.284 25 Q C -1.462 174.460 176.000 -0.131 0.000 0.960 25 Q CA -1.064 54.589 55.803 -0.250 0.000 0.809 25 Q CB 0.817 29.413 28.738 -0.236 0.000 1.462 25 Q HN 0.420 nan 8.270 nan 0.000 0.392 26 I N 1.656 122.124 120.570 -0.171 0.000 2.441 26 I HA 0.345 4.509 4.170 -0.010 0.000 0.287 26 I C -0.346 175.761 176.117 -0.016 0.000 1.049 26 I CA 0.039 61.323 61.300 -0.026 0.000 1.381 26 I CB 0.391 38.419 38.000 0.046 0.000 1.409 26 I HN 0.622 nan 8.210 nan 0.000 0.523 27 K N 5.651 126.063 120.400 0.021 0.000 2.581 27 K HA 0.278 4.592 4.320 -0.010 0.000 0.249 27 K C -0.565 176.069 176.600 0.056 0.000 0.966 27 K CA -0.778 55.524 56.287 0.026 0.000 0.811 27 K CB 1.613 34.119 32.500 0.011 0.000 1.223 27 K HN 0.458 nan 8.250 nan 0.000 0.438 28 N N 2.851 121.586 118.700 0.059 0.000 2.714 28 N HA -0.212 4.523 4.740 -0.010 0.000 0.253 28 N C -0.846 174.726 175.510 0.103 0.000 1.024 28 N CA 1.024 54.116 53.050 0.071 0.000 0.726 28 N CB -0.944 37.578 38.487 0.059 0.000 0.908 28 N HN 0.907 nan 8.380 nan 0.000 0.542 29 N N -3.059 115.719 118.700 0.131 0.000 2.800 29 N HA -0.214 4.520 4.740 -0.010 0.000 0.250 29 N C -0.267 175.405 175.510 0.270 0.000 1.078 29 N CA 1.562 54.725 53.050 0.187 0.000 0.804 29 N CB -0.966 37.608 38.487 0.146 0.000 1.135 29 N HN 0.828 nan 8.380 nan 0.000 0.565 30 A N -1.252 121.701 122.820 0.222 0.000 2.556 30 A HA 0.766 5.080 4.320 -0.010 0.000 0.294 30 A C -0.524 177.084 177.584 0.039 0.000 1.091 30 A CA -0.543 51.622 52.037 0.213 0.000 0.704 30 A CB 1.600 20.692 19.000 0.154 0.000 1.300 30 A HN 0.051 nan 8.150 nan 0.000 0.406 31 V N 2.526 122.330 119.914 -0.183 0.000 2.406 31 V HA 0.271 4.385 4.120 -0.010 0.000 0.272 31 V C -0.413 175.608 176.094 -0.121 0.000 1.043 31 V CA -0.394 61.756 62.300 -0.249 0.000 0.915 31 V CB 1.139 32.614 31.823 -0.579 0.000 0.988 31 V HN 0.773 nan 8.190 nan 0.000 0.466 32 Q N 4.831 124.603 119.800 -0.047 0.000 2.421 32 Q HA 0.378 4.712 4.340 -0.010 0.000 0.242 32 Q C 0.830 176.829 176.000 -0.003 0.000 1.024 32 Q CA -0.146 55.654 55.803 -0.005 0.000 0.891 32 Q CB 1.551 30.293 28.738 0.007 0.000 1.222 32 Q HN 0.699 nan 8.270 nan 0.000 0.483 33 L N 0.877 122.099 121.223 -0.001 0.000 2.093 33 L HA -0.102 4.232 4.340 -0.010 0.000 0.208 33 L C 1.140 178.013 176.870 0.006 0.000 1.085 33 L CA 1.166 55.998 54.840 -0.013 0.000 0.755 33 L CB -0.174 41.854 42.059 -0.051 0.000 0.904 33 L HN 0.474 nan 8.230 nan 0.000 0.435 34 T N -2.564 112.028 114.554 0.064 0.000 2.895 34 T HA 0.273 4.617 4.350 -0.010 0.000 0.283 34 T C -0.238 174.495 174.700 0.055 0.000 1.014 34 T CA -0.913 61.230 62.100 0.072 0.000 1.037 34 T CB 2.291 71.269 68.868 0.183 0.000 1.006 34 T HN -0.041 nan 8.240 nan 0.000 0.468 35 K N 1.403 121.818 120.400 0.024 0.000 2.485 35 K HA 0.278 4.592 4.320 -0.010 0.000 0.277 35 K C -0.035 176.567 176.600 0.002 0.000 0.990 35 K CA -0.029 56.258 56.287 0.001 0.000 0.994 35 K CB 0.111 32.600 32.500 -0.019 0.000 0.906 35 K HN 0.944 nan 8.250 nan 0.000 0.488 36 T N 0.398 114.947 114.554 -0.009 0.000 2.900 36 T HA 0.274 4.619 4.350 -0.010 0.000 0.295 36 T C -0.562 174.123 174.700 -0.025 0.000 1.044 36 T CA -1.111 60.982 62.100 -0.011 0.000 0.995 36 T CB 1.402 70.275 68.868 0.007 0.000 1.072 36 T HN 0.659 nan 8.240 nan 0.000 0.473 37 D N 0.935 121.315 120.400 -0.033 0.000 2.398 37 D HA 0.222 4.856 4.640 -0.010 0.000 0.264 37 D C 1.755 178.042 176.300 -0.021 0.000 1.263 37 D CA -0.033 53.946 54.000 -0.034 0.000 1.037 37 D CB 0.046 40.820 40.800 -0.043 0.000 1.101 37 D HN 0.543 nan 8.370 nan 0.000 0.551 38 S N -0.919 114.770 115.700 -0.020 0.000 2.419 38 S HA -0.206 4.258 4.470 -0.010 0.000 0.233 38 S C 1.300 175.896 174.600 -0.007 0.000 1.016 38 S CA 0.707 58.898 58.200 -0.013 0.000 0.974 38 S CB -0.649 62.543 63.200 -0.013 0.000 0.786 38 S HN 0.482 nan 8.310 nan 0.000 0.492 39 N N 1.640 120.337 118.700 -0.006 0.000 2.409 39 N HA 0.114 4.848 4.740 -0.010 0.000 0.179 39 N C 1.397 176.911 175.510 0.007 0.000 1.032 39 N CA 0.992 54.043 53.050 0.001 0.000 0.898 39 N CB -0.164 38.324 38.487 0.002 0.000 0.971 39 N HN 0.721 nan 8.380 nan 0.000 0.441 40 G N 0.724 109.527 108.800 0.005 0.000 2.148 40 G HA2 -0.216 3.738 3.960 -0.010 0.000 0.203 40 G HA3 -0.216 3.738 3.960 -0.010 0.000 0.203 40 G C -0.338 174.574 174.900 0.020 0.000 0.993 40 G CA -0.448 44.659 45.100 0.012 0.000 0.661 40 G HN 0.368 nan 8.290 nan 0.000 0.518 41 N N 2.131 120.840 118.700 0.015 0.000 2.509 41 N HA 0.494 5.228 4.740 -0.010 0.000 0.287 41 N C -2.389 173.133 175.510 0.020 0.000 1.121 41 N CA -1.471 51.597 53.050 0.030 0.000 0.977 41 N CB 1.756 40.260 38.487 0.029 0.000 1.167 41 N HN 0.120 nan 8.380 nan 0.000 0.476 42 P HA 0.007 nan 4.420 nan 0.000 0.272 42 P C -0.643 176.585 177.300 -0.120 0.000 1.223 42 P CA -0.126 63.021 63.100 0.077 0.000 0.784 42 P CB 0.998 32.837 31.700 0.232 0.000 0.923 43 V N -1.286 118.517 119.914 -0.185 0.000 3.074 43 V HA 0.885 4.999 4.120 -0.010 0.000 0.314 43 V C -0.158 175.744 176.094 -0.320 0.000 1.117 43 V CA -1.376 60.676 62.300 -0.414 0.000 1.014 43 V CB 1.249 32.939 31.823 -0.221 0.000 1.057 43 V HN 0.715 nan 8.190 nan 0.000 0.438 44 A N 0.828 123.428 122.820 -0.367 0.000 2.272 44 A HA 0.695 5.009 4.320 -0.010 0.000 0.275 44 A C 0.744 178.303 177.584 -0.042 0.000 1.096 44 A CA 0.225 52.213 52.037 -0.081 0.000 0.822 44 A CB 0.105 19.090 19.000 -0.024 0.000 1.088 44 A HN 2.198 nan 8.150 nan 0.000 0.495 45 S N -0.753 114.947 115.700 -0.000 0.000 3.527 45 S HA -0.100 4.364 4.470 -0.010 0.000 0.409 45 S C -0.095 174.496 174.600 -0.016 0.000 0.900 45 S CA 1.091 59.285 58.200 -0.010 0.000 1.320 45 S CB -1.651 61.537 63.200 -0.019 0.000 0.915 45 S HN 1.720 nan 8.310 nan 0.000 0.575 46 T N 0.633 115.184 114.554 -0.006 0.000 2.956 46 T HA 0.638 4.982 4.350 -0.010 0.000 0.312 46 T C -0.939 173.747 174.700 -0.023 0.000 1.151 46 T CA -0.443 61.650 62.100 -0.012 0.000 1.024 46 T CB 1.569 70.436 68.868 -0.002 0.000 1.140 46 T HN 0.344 nan 8.240 nan 0.000 0.473 47 V N 2.873 122.765 119.914 -0.037 0.000 2.760 47 V HA 0.948 5.063 4.120 -0.010 0.000 0.309 47 V C 0.421 176.483 176.094 -0.054 0.000 1.077 47 V CA -0.473 61.790 62.300 -0.061 0.000 0.910 47 V CB 1.928 33.712 31.823 -0.065 0.000 1.008 47 V HN 1.225 nan 8.190 nan 0.000 0.424 48 G N 3.552 112.310 108.800 -0.068 0.000 2.733 48 G HA2 0.809 4.763 3.960 -0.010 0.000 0.297 48 G HA3 0.809 4.763 3.960 -0.010 0.000 0.297 48 G C -1.496 173.378 174.900 -0.043 0.000 1.422 48 G CA -0.803 44.275 45.100 -0.036 0.000 0.942 48 G HN 0.612 nan 8.290 nan 0.000 0.510 49 R N -0.036 120.461 120.500 -0.005 0.000 2.739 49 R HA 0.700 5.034 4.340 -0.010 0.000 0.271 49 R C -0.909 175.397 176.300 0.010 0.000 1.010 49 R CA -0.958 55.151 56.100 0.016 0.000 0.897 49 R CB 2.463 32.783 30.300 0.034 0.000 1.236 49 R HN 0.730 nan 8.270 nan 0.000 0.466 50 I N -1.313 119.245 120.570 -0.020 0.000 2.865 50 I HA 0.664 4.828 4.170 -0.010 0.000 0.302 50 I C -1.316 174.734 176.117 -0.111 0.000 1.140 50 I CA -1.210 59.994 61.300 -0.160 0.000 1.021 50 I CB 2.240 40.057 38.000 -0.304 0.000 1.233 50 I HN 0.372 nan 8.210 nan 0.000 0.427 51 L N 3.776 124.916 121.223 -0.137 0.000 2.409 51 L HA 0.506 4.840 4.340 -0.010 0.000 0.262 51 L C -1.049 175.831 176.870 0.016 0.000 0.992 51 L CA -0.620 54.174 54.840 -0.077 0.000 0.817 51 L CB 2.600 44.584 42.059 -0.125 0.000 1.350 51 L HN 0.550 nan 8.230 nan 0.000 0.411 52 F N 0.872 120.815 119.950 -0.012 0.000 2.443 52 F HA 0.141 4.662 4.527 -0.010 0.000 0.353 52 F C 1.530 177.250 175.800 -0.134 0.000 1.101 52 F CA 0.204 58.131 58.000 -0.121 0.000 1.226 52 F CB 1.603 40.409 39.000 -0.323 0.000 1.140 52 F HN 0.650 nan 8.300 nan 0.000 0.557 53 S N 4.211 119.465 115.700 -0.743 0.000 2.382 53 S HA -0.015 4.450 4.470 -0.010 0.000 0.228 53 S C 1.021 175.405 174.600 -0.360 0.000 1.027 53 S CA 0.436 58.342 58.200 -0.491 0.000 0.991 53 S CB -0.775 62.139 63.200 -0.477 0.000 0.823 53 S HN 0.816 nan 8.310 nan 0.000 0.469 54 A N 2.018 124.567 122.820 -0.452 0.000 2.450 54 A HA 0.389 4.703 4.320 -0.010 0.000 0.255 54 A C 0.235 177.899 177.584 0.134 0.000 1.096 54 A CA -0.515 51.492 52.037 -0.049 0.000 0.778 54 A CB 0.078 19.174 19.000 0.161 0.000 1.031 54 A HN 0.603 nan 8.150 nan 0.000 0.494 55 Q N 0.849 120.724 119.800 0.125 0.000 2.327 55 Q HA 0.397 4.731 4.340 -0.010 0.000 0.254 55 Q C -0.690 175.542 176.000 0.386 0.000 0.952 55 Q CA -0.296 55.639 55.803 0.220 0.000 0.884 55 Q CB 1.390 30.242 28.738 0.190 0.000 1.224 55 Q HN 0.522 nan 8.270 nan 0.000 0.422 56 V N 2.003 122.100 119.914 0.305 0.000 2.427 56 V HA 0.081 4.195 4.120 -0.010 0.000 0.286 56 V C -0.206 175.944 176.094 0.094 0.000 1.034 56 V CA -0.487 61.957 62.300 0.240 0.000 0.893 56 V CB 1.120 33.036 31.823 0.155 0.000 0.982 56 V HN 0.746 nan 8.190 nan 0.000 0.452 57 H N 4.198 123.084 119.070 -0.306 0.000 3.008 57 H HA 0.149 4.701 4.556 -0.008 0.000 0.268 57 H C 0.885 175.990 175.328 -0.371 0.000 1.323 57 H CA -0.669 54.850 56.048 -0.882 0.000 1.401 57 H CB 0.876 29.946 29.762 -1.153 0.000 1.556 57 H HN 0.641 nan 8.280 nan 0.000 0.502 58 L N 6.748 127.908 121.223 -0.106 0.000 2.093 58 L HA -0.025 4.309 4.340 -0.010 0.000 0.208 58 L C 0.016 176.985 176.870 0.165 0.000 1.085 58 L CA 1.052 55.947 54.840 0.092 0.000 0.755 58 L CB 0.016 42.196 42.059 0.202 0.000 0.904 58 L HN 0.611 nan 8.230 nan 0.000 0.435 59 W N -1.405 119.750 121.300 -0.242 0.000 3.146 59 W HA 0.491 5.148 4.660 -0.006 0.000 0.319 59 W C -1.221 175.072 176.519 -0.378 0.000 1.258 59 W CA -0.993 56.195 57.345 -0.261 0.000 1.189 59 W CB 0.566 29.968 29.460 -0.097 0.000 1.412 59 W HN -0.073 nan 8.180 nan 0.000 0.567 60 E N 2.431 122.520 120.200 -0.185 0.000 2.255 60 E HA 0.144 4.488 4.350 -0.010 0.000 0.256 60 E C 0.687 177.308 176.600 0.035 0.000 0.887 60 E CA -0.327 55.923 56.400 -0.249 0.000 0.782 60 E CB 2.443 31.930 29.700 -0.354 0.000 1.214 60 E HN 0.543 nan 8.360 nan 0.000 0.417 61 K N 2.270 122.693 120.400 0.038 0.000 1.991 61 K HA -0.198 4.116 4.320 -0.010 0.000 0.212 61 K C 1.822 178.501 176.600 0.133 0.000 1.049 61 K CA 2.308 58.715 56.287 0.199 0.000 0.932 61 K CB -0.131 32.467 32.500 0.163 0.000 0.717 61 K HN 0.531 nan 8.250 nan 0.000 0.441 62 S N 0.436 116.187 115.700 0.086 0.000 2.381 62 S HA -0.230 4.234 4.470 -0.010 0.000 0.230 62 S C 2.011 176.674 174.600 0.104 0.000 1.052 62 S CA 2.148 60.401 58.200 0.088 0.000 1.068 62 S CB -0.839 62.408 63.200 0.079 0.000 0.918 62 S HN 0.516 nan 8.310 nan 0.000 0.448 63 S N -0.280 115.479 115.700 0.098 0.000 2.556 63 S HA 0.354 4.818 4.470 -0.010 0.000 0.216 63 S C 0.683 175.389 174.600 0.176 0.000 0.970 63 S CA 0.334 58.624 58.200 0.150 0.000 0.912 63 S CB -0.375 62.882 63.200 0.094 0.000 0.790 63 S HN 0.654 nan 8.310 nan 0.000 0.504 64 S N 0.951 116.732 115.700 0.134 0.000 3.641 64 S HA -0.151 4.313 4.470 -0.010 0.000 0.346 64 S C 0.025 174.675 174.600 0.083 0.000 1.074 64 S CA 0.516 58.801 58.200 0.143 0.000 1.026 64 S CB -1.396 61.900 63.200 0.160 0.000 0.908 64 S HN 0.727 nan 8.310 nan 0.000 0.479 65 R N -0.104 120.382 120.500 -0.024 0.000 2.604 65 R HA 0.726 5.060 4.340 -0.010 0.000 0.287 65 R C -0.412 175.876 176.300 -0.021 0.000 0.970 65 R CA -0.721 55.285 56.100 -0.155 0.000 0.946 65 R CB 1.500 31.542 30.300 -0.431 0.000 1.127 65 R HN 0.128 nan 8.270 nan 0.000 0.473 66 V N 1.331 121.243 119.914 -0.003 0.000 2.709 66 V HA 0.485 4.599 4.120 -0.010 0.000 0.308 66 V C -0.209 175.942 176.094 0.094 0.000 1.062 66 V CA -1.094 61.273 62.300 0.112 0.000 0.901 66 V CB 1.880 33.794 31.823 0.152 0.000 1.003 66 V HN 0.949 nan 8.190 nan 0.000 0.425 67 A N 3.729 126.648 122.820 0.165 0.000 2.388 67 A HA 0.536 4.850 4.320 -0.010 0.000 0.257 67 A C 0.277 178.027 177.584 0.277 0.000 1.095 67 A CA -0.361 51.783 52.037 0.179 0.000 0.791 67 A CB 0.125 19.251 19.000 0.210 0.000 1.029 67 A HN 0.959 nan 8.150 nan 0.000 0.489 68 N N 1.212 119.992 118.700 0.132 0.000 2.421 68 N HA 0.612 5.346 4.740 -0.010 0.000 0.285 68 N C -1.076 174.486 175.510 0.086 0.000 1.027 68 N CA -0.232 52.834 53.050 0.027 0.000 0.918 68 N CB 1.280 39.718 38.487 -0.083 0.000 1.152 68 N HN 0.515 nan 8.380 nan 0.000 0.485 69 F N -0.714 119.275 119.950 0.065 0.000 2.629 69 F HA 0.586 5.108 4.527 -0.009 0.000 0.316 69 F C -0.874 174.843 175.800 -0.138 0.000 1.081 69 F CA -1.083 56.845 58.000 -0.119 0.000 0.954 69 F CB 1.643 40.587 39.000 -0.094 0.000 1.337 69 F HN 0.539 nan 8.300 nan 0.000 0.474 70 Q N 1.578 121.342 119.800 -0.059 0.000 2.289 70 Q HA 0.541 4.875 4.340 -0.010 0.000 0.270 70 Q C -2.016 173.919 176.000 -0.108 0.000 1.038 70 Q CA -0.585 55.188 55.803 -0.051 0.000 0.812 70 Q CB 2.264 30.934 28.738 -0.114 0.000 1.300 70 Q HN 0.967 nan 8.270 nan 0.000 0.427 71 S N 3.228 118.991 115.700 0.106 0.000 2.605 71 S HA 0.362 4.826 4.470 -0.010 0.000 0.308 71 S C -1.474 173.269 174.600 0.239 0.000 1.113 71 S CA -0.429 57.917 58.200 0.244 0.000 1.049 71 S CB 1.507 64.805 63.200 0.164 0.000 1.001 71 S HN 0.672 nan 8.310 nan 0.000 0.480 72 Q N 4.223 124.211 119.800 0.313 0.000 2.333 72 Q HA 0.729 5.063 4.340 -0.010 0.000 0.267 72 Q C -1.359 174.923 176.000 0.470 0.000 1.012 72 Q CA -0.769 55.149 55.803 0.191 0.000 0.824 72 Q CB 0.965 29.757 28.738 0.089 0.000 1.290 72 Q HN 0.703 nan 8.270 nan 0.000 0.449 73 F N -0.178 119.934 119.950 0.269 0.000 2.741 73 F HA 0.756 5.277 4.527 -0.010 0.000 0.313 73 F C -1.475 174.427 175.800 0.171 0.000 1.153 73 F CA -0.944 57.232 58.000 0.294 0.000 0.931 73 F CB 1.157 40.368 39.000 0.352 0.000 1.335 73 F HN 0.406 nan 8.300 nan 0.000 0.460 74 S N 1.102 117.037 115.700 0.391 0.000 2.540 74 S HA 0.908 5.372 4.470 -0.010 0.000 0.275 74 S C -1.354 173.417 174.600 0.285 0.000 1.123 74 S CA -0.623 57.686 58.200 0.183 0.000 0.907 74 S CB 2.005 65.248 63.200 0.072 0.000 1.081 74 S HN 1.487 nan 8.310 nan 0.000 0.476 75 F N -0.704 119.296 119.950 0.084 0.000 2.662 75 F HA 0.918 5.439 4.527 -0.010 0.000 0.312 75 F C -0.774 175.076 175.800 0.084 0.000 1.113 75 F CA -0.751 57.285 58.000 0.059 0.000 0.951 75 F CB 1.249 40.260 39.000 0.018 0.000 1.344 75 F HN 0.838 nan 8.300 nan 0.000 0.462 76 S N 1.291 117.136 115.700 0.241 0.000 2.569 76 S HA 0.878 5.342 4.470 -0.010 0.000 0.280 76 S C -1.610 173.149 174.600 0.265 0.000 1.111 76 S CA -0.874 57.425 58.200 0.164 0.000 0.887 76 S CB 1.909 65.170 63.200 0.102 0.000 1.095 76 S HN 0.870 nan 8.310 nan 0.000 0.476 77 L N 0.997 122.349 121.223 0.214 0.000 2.385 77 L HA 0.890 5.224 4.340 -0.010 0.000 0.273 77 L C -0.093 176.815 176.870 0.063 0.000 0.990 77 L CA -0.764 54.153 54.840 0.127 0.000 0.821 77 L CB 1.892 44.062 42.059 0.185 0.000 1.279 77 L HN 0.989 nan 8.230 nan 0.000 0.412 78 K N 1.061 121.473 120.400 0.019 0.000 2.468 78 K HA 0.821 5.135 4.320 -0.010 0.000 0.252 78 K C -1.036 175.573 176.600 0.015 0.000 0.932 78 K CA -0.629 55.671 56.287 0.022 0.000 0.794 78 K CB 2.214 34.735 32.500 0.034 0.000 1.241 78 K HN 0.542 nan 8.250 nan 0.000 0.428 79 S N 2.239 117.947 115.700 0.012 0.000 2.543 79 S HA 0.614 5.078 4.470 -0.010 0.000 0.271 79 S C -2.270 172.334 174.600 0.007 0.000 1.148 79 S CA -0.808 57.399 58.200 0.011 0.000 0.914 79 S CB 1.949 65.122 63.200 -0.044 0.000 1.096 79 S HN 0.408 nan 8.310 nan 0.000 0.471 80 P HA 0.048 nan 4.420 nan 0.000 0.218 80 P C 0.265 177.561 177.300 -0.006 0.000 1.149 80 P CA 0.814 63.934 63.100 0.032 0.000 0.817 80 P CB 0.089 31.838 31.700 0.083 0.000 0.785 81 L N -1.994 119.194 121.223 -0.057 0.000 2.598 81 L HA 0.188 4.522 4.340 -0.010 0.000 0.202 81 L C 1.663 178.497 176.870 -0.059 0.000 1.190 81 L CA 0.247 55.034 54.840 -0.087 0.000 0.869 81 L CB -0.361 41.577 42.059 -0.202 0.000 1.529 81 L HN -0.209 nan 8.230 nan 0.000 0.520 82 S N -1.967 113.702 115.700 -0.051 0.000 2.687 82 S HA 0.209 4.673 4.470 -0.010 0.000 0.247 82 S C 0.397 174.990 174.600 -0.011 0.000 1.050 82 S CA -0.397 57.787 58.200 -0.026 0.000 1.063 82 S CB -0.047 63.143 63.200 -0.017 0.000 1.039 82 S HN 0.658 nan 8.310 nan 0.000 0.580 83 N N 2.021 120.709 118.700 -0.020 0.000 2.761 83 N HA 0.284 5.018 4.740 -0.010 0.000 0.317 83 N C 0.207 175.738 175.510 0.035 0.000 1.546 83 N CA -0.439 52.636 53.050 0.041 0.000 1.015 83 N CB 0.994 39.522 38.487 0.069 0.000 1.343 83 N HN 0.302 nan 8.380 nan 0.000 0.504 84 G N 0.568 109.374 108.800 0.011 0.000 2.414 84 G HA2 0.425 4.379 3.960 -0.010 0.000 0.236 84 G HA3 0.425 4.379 3.960 -0.010 0.000 0.236 84 G C -0.296 174.658 174.900 0.090 0.000 1.293 84 G CA -0.117 44.977 45.100 -0.010 0.000 0.869 84 G HN 0.347 nan 8.290 nan 0.000 0.556 85 A N 1.399 124.244 122.820 0.040 0.000 2.594 85 A HA 0.695 5.010 4.320 -0.010 0.000 0.291 85 A C 0.196 177.907 177.584 0.211 0.000 1.105 85 A CA -0.578 51.514 52.037 0.093 0.000 0.694 85 A CB 1.493 20.338 19.000 -0.260 0.000 1.291 85 A HN 0.525 nan 8.150 nan 0.000 0.410 86 D N -0.315 120.247 120.400 0.270 0.000 2.454 86 D HA 0.396 5.030 4.640 -0.010 0.000 0.214 86 D C 0.706 177.195 176.300 0.316 0.000 1.088 86 D CA 1.516 55.653 54.000 0.229 0.000 0.855 86 D CB 1.241 42.119 40.800 0.130 0.000 1.025 86 D HN 1.202 nan 8.370 nan 0.000 0.502 87 G N 1.002 110.048 108.800 0.410 0.000 2.351 87 G HA2 0.112 4.067 3.960 -0.010 0.000 0.353 87 G HA3 0.112 4.067 3.960 -0.010 0.000 0.353 87 G C -1.858 173.115 174.900 0.122 0.000 1.358 87 G CA -0.780 44.533 45.100 0.354 0.000 0.995 87 G HN 0.091 nan 8.290 nan 0.000 0.611 88 I N 0.027 120.674 120.570 0.127 0.000 2.785 88 I HA 0.852 5.016 4.170 -0.010 0.000 0.302 88 I C -0.152 175.999 176.117 0.056 0.000 1.069 88 I CA -0.977 60.295 61.300 -0.046 0.000 1.045 88 I CB 1.945 39.794 38.000 -0.250 0.000 1.236 88 I HN 1.554 nan 8.210 nan 0.000 0.429 89 A N 5.704 128.548 122.820 0.039 0.000 2.486 89 A HA 0.595 4.909 4.320 -0.010 0.000 0.300 89 A C -1.631 175.995 177.584 0.071 0.000 1.048 89 A CA -0.423 51.681 52.037 0.111 0.000 0.696 89 A CB 1.194 20.201 19.000 0.012 0.000 1.278 89 A HN 0.626 nan 8.150 nan 0.000 0.405 90 F N 3.541 123.429 119.950 -0.104 0.000 2.404 90 F HA 0.746 5.266 4.527 -0.011 0.000 0.345 90 F C -0.797 174.906 175.800 -0.161 0.000 1.110 90 F CA -1.358 56.301 58.000 -0.567 0.000 1.130 90 F CB 0.605 39.295 39.000 -0.517 0.000 1.129 90 F HN 0.582 nan 8.300 nan 0.000 0.500 91 F N 5.288 124.463 119.950 -1.291 0.000 2.643 91 F HA 0.819 5.341 4.527 -0.008 0.000 0.314 91 F C -2.000 173.246 175.800 -0.924 0.000 1.096 91 F CA -2.061 55.396 58.000 -0.905 0.000 0.953 91 F CB 1.072 39.766 39.000 -0.512 0.000 1.345 91 F HN 0.283 nan 8.300 nan 0.000 0.468 92 I N 2.139 122.370 120.570 -0.564 0.000 2.499 92 I HA 0.827 4.991 4.170 -0.010 0.000 0.288 92 I C -0.505 175.487 176.117 -0.209 0.000 1.048 92 I CA -0.873 60.133 61.300 -0.491 0.000 1.062 92 I CB 1.601 39.389 38.000 -0.353 0.000 1.238 92 I HN 1.069 nan 8.210 nan 0.000 0.426 93 A N 6.606 129.310 122.820 -0.192 0.000 2.588 93 A HA 0.871 5.185 4.320 -0.010 0.000 0.290 93 A C -3.004 174.554 177.584 -0.043 0.000 1.136 93 A CA -1.582 50.426 52.037 -0.049 0.000 0.681 93 A CB 1.431 20.474 19.000 0.073 0.000 1.282 93 A HN 0.380 nan 8.150 nan 0.000 0.421 94 P HA 0.183 nan 4.420 nan 0.000 0.268 94 P C -2.003 175.291 177.300 -0.011 0.000 1.208 94 P CA -0.597 62.508 63.100 0.008 0.000 0.777 94 P CB 0.242 31.949 31.700 0.012 0.000 0.875 95 P HA -0.195 nan 4.420 nan 0.000 0.217 95 P C 0.593 177.871 177.300 -0.037 0.000 1.148 95 P CA 1.557 64.642 63.100 -0.025 0.000 0.828 95 P CB -0.224 31.465 31.700 -0.020 0.000 0.783 96 D N -2.528 117.854 120.400 -0.030 0.000 2.319 96 D HA -0.013 4.621 4.640 -0.010 0.000 0.230 96 D C 0.343 176.627 176.300 -0.026 0.000 1.094 96 D CA 0.106 54.087 54.000 -0.032 0.000 0.856 96 D CB -1.363 39.418 40.800 -0.032 0.000 0.915 96 D HN -0.014 nan 8.370 nan 0.000 0.517 97 T N 0.588 115.131 114.554 -0.017 0.000 2.946 97 T HA 0.275 4.619 4.350 -0.010 0.000 0.312 97 T C 0.156 174.849 174.700 -0.012 0.000 1.066 97 T CA 0.453 62.548 62.100 -0.009 0.000 1.138 97 T CB 0.274 69.166 68.868 0.040 0.000 1.014 97 T HN 0.443 nan 8.240 nan 0.000 0.544 98 T N 2.290 116.823 114.554 -0.036 0.000 2.883 98 T HA 0.564 4.908 4.350 -0.010 0.000 0.296 98 T C 0.013 174.668 174.700 -0.074 0.000 1.117 98 T CA -1.027 61.048 62.100 -0.041 0.000 1.006 98 T CB 0.735 69.580 68.868 -0.037 0.000 1.191 98 T HN 0.568 nan 8.240 nan 0.000 0.508 99 I N 2.626 123.152 120.570 -0.074 0.000 2.664 99 I HA 0.177 4.341 4.170 -0.010 0.000 0.284 99 I C -2.008 174.056 176.117 -0.089 0.000 1.154 99 I CA -1.418 59.821 61.300 -0.101 0.000 1.402 99 I CB -0.027 37.925 38.000 -0.080 0.000 1.395 99 I HN 0.467 nan 8.210 nan 0.000 0.545 100 P HA 0.015 nan 4.420 nan 0.000 0.269 100 P C -0.251 177.016 177.300 -0.055 0.000 1.209 100 P CA -0.244 62.808 63.100 -0.080 0.000 0.776 100 P CB 0.635 32.277 31.700 -0.096 0.000 0.876 101 S N 1.905 117.582 115.700 -0.037 0.000 2.537 101 S HA 0.346 4.810 4.470 -0.010 0.000 0.286 101 S C 1.304 175.894 174.600 -0.017 0.000 1.299 101 S CA 0.736 58.921 58.200 -0.025 0.000 1.067 101 S CB -1.202 61.987 63.200 -0.018 0.000 0.864 101 S HN 0.890 nan 8.310 nan 0.000 0.494 102 G N 3.275 112.068 108.800 -0.013 0.000 2.198 102 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.260 102 G HA3 -0.267 3.687 3.960 -0.010 0.000 0.260 102 G C 0.475 175.377 174.900 0.003 0.000 1.025 102 G CA 0.582 45.681 45.100 -0.001 0.000 0.769 102 G HN 1.544 nan 8.290 nan 0.000 0.507 103 S N -0.616 115.075 115.700 -0.014 0.000 2.679 103 S HA 0.563 5.027 4.470 -0.010 0.000 0.233 103 S C 1.361 175.954 174.600 -0.013 0.000 0.951 103 S CA 0.563 58.754 58.200 -0.015 0.000 0.973 103 S CB 0.685 63.851 63.200 -0.057 0.000 0.778 103 S HN 1.403 nan 8.310 nan 0.000 0.477 104 G N 0.561 109.360 108.800 -0.002 0.000 2.553 104 G HA2 0.515 4.469 3.960 -0.010 0.000 0.278 104 G HA3 0.515 4.469 3.960 -0.010 0.000 0.278 104 G C 0.892 175.810 174.900 0.029 0.000 1.349 104 G CA -0.139 44.960 45.100 -0.002 0.000 1.037 104 G HN 1.085 nan 8.290 nan 0.000 0.508 105 G N -0.455 108.356 108.800 0.020 0.000 2.634 105 G HA2 -0.037 3.917 3.960 -0.010 0.000 0.309 105 G HA3 -0.037 3.917 3.960 -0.010 0.000 0.309 105 G C 1.570 176.531 174.900 0.102 0.000 1.265 105 G CA 1.090 46.212 45.100 0.037 0.000 0.998 105 G HN 1.834 nan 8.290 nan 0.000 0.551 106 G N -0.282 108.637 108.800 0.198 0.000 2.535 106 G HA2 0.166 4.120 3.960 -0.010 0.000 0.218 106 G HA3 0.166 4.120 3.960 -0.010 0.000 0.218 106 G C 1.632 176.732 174.900 0.335 0.000 1.122 106 G CA 1.153 46.470 45.100 0.362 0.000 0.769 106 G HN 0.682 nan 8.290 nan 0.000 0.549 107 L N -0.196 121.138 121.223 0.185 0.000 2.599 107 L HA 0.284 4.618 4.340 -0.010 0.000 0.230 107 L C 1.194 178.105 176.870 0.067 0.000 1.141 107 L CA -0.121 54.760 54.840 0.068 0.000 0.877 107 L CB -0.143 41.942 42.059 0.044 0.000 1.009 107 L HN 0.151 nan 8.230 nan 0.000 0.447 108 L N 0.118 121.367 121.223 0.044 0.000 4.491 108 L HA -0.330 4.004 4.340 -0.010 0.000 0.433 108 L C 1.196 177.989 176.870 -0.129 0.000 1.135 108 L CA 0.469 55.288 54.840 -0.034 0.000 0.971 108 L CB -2.446 39.604 42.059 -0.015 0.000 1.949 108 L HN 0.560 nan 8.230 nan 0.000 0.953 109 G N -0.971 107.760 108.800 -0.115 0.000 2.143 109 G HA2 -0.314 3.640 3.960 -0.010 0.000 0.248 109 G HA3 -0.314 3.640 3.960 -0.010 0.000 0.248 109 G C 0.540 175.253 174.900 -0.311 0.000 0.991 109 G CA 0.435 45.426 45.100 -0.182 0.000 0.689 109 G HN 0.408 nan 8.290 nan 0.000 0.522 110 L N -2.120 118.908 121.223 -0.325 0.000 2.609 110 L HA 0.496 4.830 4.340 -0.010 0.000 0.230 110 L C 0.568 176.978 176.870 -0.766 0.000 1.064 110 L CA 0.175 54.628 54.840 -0.645 0.000 0.873 110 L CB 0.222 41.818 42.059 -0.772 0.000 1.139 110 L HN 0.138 nan 8.230 nan 0.000 0.490 111 F N -0.196 119.621 119.950 -0.220 0.000 2.577 111 F HA 0.672 5.194 4.527 -0.009 0.000 0.318 111 F C 0.355 176.067 175.800 -0.147 0.000 1.065 111 F CA -1.211 56.676 58.000 -0.188 0.000 0.929 111 F CB 1.178 40.041 39.000 -0.229 0.000 1.237 111 F HN -0.296 nan 8.300 nan 0.000 0.468 112 A N 2.385 125.250 122.820 0.075 0.000 2.327 112 A HA 0.545 4.860 4.320 -0.010 0.000 0.283 112 A C -1.998 175.601 177.584 0.024 0.000 1.127 112 A CA -1.385 50.666 52.037 0.024 0.000 0.810 112 A CB 0.415 19.419 19.000 0.006 0.000 1.066 112 A HN 0.600 nan 8.150 nan 0.000 0.492 113 P HA -0.165 nan 4.420 nan 0.000 0.214 113 P C 1.656 178.962 177.300 0.010 0.000 1.163 113 P CA 2.146 65.257 63.100 0.018 0.000 0.889 113 P CB 0.138 31.859 31.700 0.035 0.000 0.790 114 G N -1.548 107.259 108.800 0.011 0.000 2.498 114 G HA2 -0.175 3.779 3.960 -0.010 0.000 0.219 114 G HA3 -0.175 3.779 3.960 -0.010 0.000 0.219 114 G C 1.028 175.929 174.900 0.001 0.000 1.119 114 G CA 1.604 46.709 45.100 0.009 0.000 0.766 114 G HN 0.433 nan 8.290 nan 0.000 0.552 115 T N -3.948 110.605 114.554 -0.002 0.000 3.209 115 T HA 0.588 4.933 4.350 -0.010 0.000 0.295 115 T C 2.010 176.696 174.700 -0.023 0.000 0.977 115 T CA 0.908 63.006 62.100 -0.003 0.000 0.922 115 T CB 0.664 69.542 68.868 0.016 0.000 1.152 115 T HN 0.210 nan 8.240 nan 0.000 0.527 116 A N 2.178 124.950 122.820 -0.079 0.000 1.986 116 A HA -0.139 4.175 4.320 -0.010 0.000 0.220 116 A C 2.074 179.399 177.584 -0.432 0.000 1.171 116 A CA 1.427 53.306 52.037 -0.263 0.000 0.640 116 A CB -0.512 18.251 19.000 -0.394 0.000 0.811 116 A HN 0.655 nan 8.150 nan 0.000 0.451 117 Q N -0.958 118.687 119.800 -0.258 0.000 2.172 117 Q HA 0.122 4.456 4.340 -0.010 0.000 0.217 117 Q C -0.318 175.613 176.000 -0.116 0.000 0.832 117 Q CA -0.370 55.298 55.803 -0.225 0.000 1.010 117 Q CB 0.264 28.914 28.738 -0.147 0.000 1.133 117 Q HN 0.495 nan 8.270 nan 0.000 0.489 118 N N 1.399 120.053 118.700 -0.076 0.000 2.485 118 N HA 0.017 4.751 4.740 -0.010 0.000 0.243 118 N C 0.859 176.363 175.510 -0.010 0.000 0.987 118 N CA 0.210 53.242 53.050 -0.029 0.000 0.940 118 N CB 1.347 39.828 38.487 -0.010 0.000 1.122 118 N HN 0.143 nan 8.380 nan 0.000 0.509 119 T N -0.301 114.247 114.554 -0.011 0.000 2.788 119 T HA -0.168 4.176 4.350 -0.010 0.000 0.268 119 T C 1.687 176.401 174.700 0.023 0.000 1.044 119 T CA 1.581 63.686 62.100 0.009 0.000 1.139 119 T CB -0.349 68.521 68.868 0.004 0.000 0.867 119 T HN 0.423 nan 8.240 nan 0.000 0.454 120 S N 1.220 116.930 115.700 0.017 0.000 2.607 120 S HA 0.438 4.903 4.470 -0.010 0.000 0.224 120 S C 1.859 176.472 174.600 0.022 0.000 0.969 120 S CA 0.171 58.383 58.200 0.020 0.000 0.927 120 S CB -0.374 62.836 63.200 0.017 0.000 0.772 120 S HN 0.732 nan 8.310 nan 0.000 0.533 121 A N 0.990 123.825 122.820 0.024 0.000 2.390 121 A HA 0.393 4.707 4.320 -0.010 0.000 0.232 121 A C 0.502 178.104 177.584 0.030 0.000 1.233 121 A CA -0.512 51.539 52.037 0.023 0.000 0.907 121 A CB 0.116 19.128 19.000 0.020 0.000 0.967 121 A HN 0.447 nan 8.150 nan 0.000 0.512 122 N N -0.287 118.438 118.700 0.042 0.000 2.380 122 N HA 0.432 5.166 4.740 -0.010 0.000 0.290 122 N C -1.190 174.334 175.510 0.023 0.000 1.236 122 N CA -0.341 52.732 53.050 0.037 0.000 0.780 122 N CB 1.324 39.880 38.487 0.114 0.000 1.438 122 N HN 0.195 nan 8.380 nan 0.000 0.491 123 Q N 1.151 120.946 119.800 -0.009 0.000 3.255 123 Q HA 0.456 4.790 4.340 -0.010 0.000 0.231 123 Q C -1.662 174.319 176.000 -0.031 0.000 0.935 123 Q CA -0.295 55.507 55.803 -0.000 0.000 0.714 123 Q CB 1.809 30.554 28.738 0.012 0.000 1.345 123 Q HN 0.317 nan 8.270 nan 0.000 0.463 124 V N 2.299 122.195 119.914 -0.029 0.000 3.098 124 V HA 0.581 4.695 4.120 -0.010 0.000 0.294 124 V C -1.925 174.164 176.094 -0.009 0.000 1.351 124 V CA -0.504 61.762 62.300 -0.056 0.000 0.999 124 V CB 2.333 34.025 31.823 -0.219 0.000 1.104 124 V HN 0.556 nan 8.190 nan 0.000 0.438 125 I N 5.253 125.815 120.570 -0.012 0.000 2.466 125 I HA 0.877 5.041 4.170 -0.010 0.000 0.289 125 I C -0.084 176.035 176.117 0.002 0.000 1.026 125 I CA -0.471 60.838 61.300 0.014 0.000 1.078 125 I CB 1.889 39.901 38.000 0.019 0.000 1.249 125 I HN 0.896 nan 8.210 nan 0.000 0.429 126 A N 5.506 128.349 122.820 0.039 0.000 2.556 126 A HA 0.846 5.160 4.320 -0.010 0.000 0.294 126 A C -1.493 176.145 177.584 0.089 0.000 1.091 126 A CA -0.527 51.534 52.037 0.040 0.000 0.704 126 A CB 2.103 21.112 19.000 0.015 0.000 1.300 126 A HN 0.344 nan 8.150 nan 0.000 0.406 127 V N 2.395 122.399 119.914 0.151 0.000 2.350 127 V HA 0.388 4.502 4.120 -0.010 0.000 0.285 127 V C -0.153 175.953 176.094 0.020 0.000 1.014 127 V CA -0.355 62.015 62.300 0.116 0.000 0.831 127 V CB 1.007 33.020 31.823 0.316 0.000 1.000 127 V HN 0.994 nan 8.190 nan 0.000 0.433 128 E N 4.136 124.244 120.200 -0.154 0.000 2.214 128 E HA 0.653 4.997 4.350 -0.010 0.000 0.274 128 E C -1.546 174.738 176.600 -0.527 0.000 0.977 128 E CA -0.710 55.599 56.400 -0.151 0.000 0.827 128 E CB 1.686 31.364 29.700 -0.037 0.000 1.130 128 E HN 0.404 nan 8.360 nan 0.000 0.394 129 F N 1.666 121.539 119.950 -0.129 0.000 2.443 129 F HA 0.224 4.745 4.527 -0.010 0.000 0.369 129 F C -0.329 175.465 175.800 -0.009 0.000 1.090 129 F CA -0.938 56.882 58.000 -0.300 0.000 1.129 129 F CB 1.189 39.958 39.000 -0.386 0.000 1.367 129 F HN 0.443 nan 8.300 nan 0.000 0.465 130 D N 1.626 122.043 120.400 0.028 0.000 2.317 130 D HA 0.161 4.795 4.640 -0.010 0.000 0.234 130 D C 0.994 177.453 176.300 0.264 0.000 1.112 130 D CA 0.086 54.126 54.000 0.066 0.000 0.840 130 D CB 1.537 42.156 40.800 -0.302 0.000 1.078 130 D HN 0.565 nan 8.370 nan 0.000 0.486 131 T N 0.749 115.551 114.554 0.414 0.000 3.023 131 T HA 0.195 4.540 4.350 -0.010 0.000 0.253 131 T C 0.378 175.354 174.700 0.461 0.000 1.038 131 T CA -0.345 62.014 62.100 0.433 0.000 0.962 131 T CB -0.038 69.056 68.868 0.376 0.000 1.018 131 T HN 0.200 nan 8.240 nan 0.000 0.521 132 F N 3.055 123.160 119.950 0.259 0.000 2.518 132 F HA 0.525 5.046 4.527 -0.010 0.000 0.323 132 F C -0.864 175.028 175.800 0.154 0.000 1.129 132 F CA -1.974 56.079 58.000 0.088 0.000 0.920 132 F CB 1.600 40.622 39.000 0.037 0.000 1.160 132 F HN 0.197 nan 8.300 nan 0.000 0.440 133 Y N 3.361 123.420 120.300 -0.403 0.000 2.738 133 Y HA 0.665 5.209 4.550 -0.010 0.000 0.249 133 Y C 0.153 175.792 175.900 -0.435 0.000 1.153 133 Y CA -1.135 56.801 58.100 -0.274 0.000 1.165 133 Y CB -0.969 37.425 38.460 -0.110 0.000 1.235 133 Y HN 0.570 nan 8.280 nan 0.000 0.559 134 A N 1.898 124.151 122.820 -0.945 0.000 2.553 134 A HA 0.021 4.335 4.320 -0.010 0.000 0.258 134 A C 1.135 178.532 177.584 -0.312 0.000 1.069 134 A CA -0.011 51.667 52.037 -0.598 0.000 0.767 134 A CB 0.393 19.087 19.000 -0.510 0.000 0.997 134 A HN 0.548 nan 8.150 nan 0.000 0.512 135 Q N 1.640 121.305 119.800 -0.226 0.000 2.508 135 Q HA -0.157 4.177 4.340 -0.010 0.000 0.214 135 Q C 1.096 176.990 176.000 -0.176 0.000 0.979 135 Q CA 1.555 57.242 55.803 -0.192 0.000 0.911 135 Q CB -0.045 28.616 28.738 -0.128 0.000 0.969 135 Q HN 1.008 nan 8.270 nan 0.000 0.504 136 D N -1.001 119.312 120.400 -0.145 0.000 2.216 136 D HA -0.067 4.567 4.640 -0.010 0.000 0.208 136 D C 1.615 177.850 176.300 -0.108 0.000 0.960 136 D CA 1.254 55.193 54.000 -0.101 0.000 0.861 136 D CB -0.050 40.715 40.800 -0.058 0.000 0.985 136 D HN 0.173 nan 8.370 nan 0.000 0.493 137 S N -0.305 115.327 115.700 -0.115 0.000 2.502 137 S HA 0.079 4.544 4.470 -0.010 0.000 0.228 137 S C 1.030 175.425 174.600 -0.341 0.000 1.061 137 S CA -0.333 57.806 58.200 -0.102 0.000 0.935 137 S CB -0.337 62.890 63.200 0.044 0.000 0.809 137 S HN 0.103 nan 8.310 nan 0.000 0.510 138 N N 2.008 120.416 118.700 -0.486 0.000 3.170 138 N HA 0.172 4.906 4.740 -0.010 0.000 0.305 138 N C 0.134 174.973 175.510 -1.118 0.000 1.499 138 N CA 0.060 52.446 53.050 -1.107 0.000 1.110 138 N CB 0.917 39.099 38.487 -0.509 0.000 1.390 138 N HN 0.331 nan 8.380 nan 0.000 0.508 139 T N -0.245 113.747 114.554 -0.937 0.000 2.929 139 T HA -0.100 4.244 4.350 -0.010 0.000 0.271 139 T C 1.388 175.880 174.700 -0.347 0.000 1.085 139 T CA 1.261 63.081 62.100 -0.467 0.000 1.125 139 T CB -0.085 68.650 68.868 -0.220 0.000 0.874 139 T HN 0.667 nan 8.240 nan 0.000 0.494 140 W N 0.761 122.036 121.300 -0.041 0.000 2.905 140 W HA 0.405 5.059 4.660 -0.009 0.000 0.251 140 W C -0.094 176.370 176.519 -0.090 0.000 1.305 140 W CA -0.842 56.462 57.345 -0.069 0.000 1.465 140 W CB -0.365 29.044 29.460 -0.085 0.000 1.122 140 W HN 0.002 nan 8.180 nan 0.000 0.659 141 D N 3.100 123.345 120.400 -0.258 0.000 2.313 141 D HA 0.158 4.792 4.640 -0.010 0.000 0.247 141 D C -1.858 174.268 176.300 -0.290 0.000 1.094 141 D CA -1.708 52.205 54.000 -0.145 0.000 0.925 141 D CB 0.800 41.584 40.800 -0.027 0.000 1.188 141 D HN -0.111 nan 8.370 nan 0.000 0.430 142 P HA 0.066 nan 4.420 nan 0.000 0.274 142 P C -0.166 176.690 177.300 -0.740 0.000 1.237 142 P CA -0.434 62.244 63.100 -0.702 0.000 0.793 142 P CB 0.684 31.741 31.700 -1.072 0.000 0.977 143 N N 1.326 119.663 118.700 -0.606 0.000 3.243 143 N HA 0.107 4.842 4.740 -0.010 0.000 0.310 143 N C -1.147 174.063 175.510 -0.499 0.000 1.313 143 N CA -0.174 52.692 53.050 -0.306 0.000 1.204 143 N CB -1.242 37.218 38.487 -0.045 0.000 1.483 143 N HN 0.309 nan 8.380 nan 0.000 0.553 144 Y N -3.055 116.716 120.300 -0.882 0.000 2.717 144 Y HA 0.435 4.979 4.550 -0.010 0.000 0.345 144 Y C -3.148 172.324 175.900 -0.713 0.000 1.187 144 Y CA -2.422 55.032 58.100 -1.076 0.000 1.128 144 Y CB -0.049 38.191 38.460 -0.366 0.000 1.360 144 Y HN -0.085 nan 8.280 nan 0.000 0.467 145 P HA 0.137 nan 4.420 nan 0.000 0.267 145 P C -0.834 176.764 177.300 0.496 0.000 1.200 145 P CA 1.048 64.281 63.100 0.222 0.000 0.772 145 P CB 0.708 32.510 31.700 0.170 0.000 0.855 146 H N 0.321 119.656 119.070 0.441 0.000 3.003 146 H HA 0.494 5.044 4.556 -0.010 0.000 0.327 146 H C -1.274 174.167 175.328 0.189 0.000 1.353 146 H CA -1.026 55.247 56.048 0.374 0.000 1.142 146 H CB 0.454 30.358 29.762 0.236 0.000 1.864 146 H HN 0.218 nan 8.280 nan 0.000 0.529 147 I N 0.959 121.561 120.570 0.052 0.000 2.377 147 I HA 0.574 4.738 4.170 -0.010 0.000 0.293 147 I C 0.403 176.460 176.117 -0.100 0.000 0.987 147 I CA -0.417 60.674 61.300 -0.349 0.000 1.185 147 I CB 1.896 39.598 38.000 -0.496 0.000 1.341 147 I HN 0.782 nan 8.210 nan 0.000 0.455 148 G N 6.222 114.933 108.800 -0.149 0.000 2.619 148 G HA2 0.732 4.686 3.960 -0.010 0.000 0.296 148 G HA3 0.732 4.686 3.960 -0.010 0.000 0.296 148 G C -1.162 173.697 174.900 -0.068 0.000 1.334 148 G CA -0.549 44.541 45.100 -0.017 0.000 0.934 148 G HN 0.443 nan 8.290 nan 0.000 0.476 149 I N 1.518 122.059 120.570 -0.049 0.000 2.339 149 I HA 0.253 4.417 4.170 -0.010 0.000 0.290 149 I C -1.012 175.049 176.117 -0.094 0.000 0.994 149 I CA -0.735 60.535 61.300 -0.051 0.000 1.191 149 I CB 1.764 39.735 38.000 -0.047 0.000 1.343 149 I HN 0.210 nan 8.210 nan 0.000 0.458 150 D N 6.722 127.100 120.400 -0.037 0.000 2.303 150 D HA 0.344 4.978 4.640 -0.010 0.000 0.236 150 D C -0.509 175.794 176.300 0.004 0.000 1.068 150 D CA -0.160 53.825 54.000 -0.025 0.000 0.830 150 D CB 2.491 43.330 40.800 0.065 0.000 1.109 150 D HN 0.043 nan 8.370 nan 0.000 0.496 151 V N 4.025 123.915 119.914 -0.041 0.000 2.305 151 V HA 0.193 4.307 4.120 -0.010 0.000 0.275 151 V C 0.241 176.356 176.094 0.035 0.000 1.020 151 V CA -0.820 61.481 62.300 0.001 0.000 0.811 151 V CB 0.503 32.307 31.823 -0.031 0.000 1.031 151 V HN 0.539 nan 8.190 nan 0.000 0.439 152 N N 1.669 120.440 118.700 0.118 0.000 2.753 152 N HA -0.180 4.555 4.740 -0.010 0.000 0.251 152 N C 0.043 175.651 175.510 0.163 0.000 1.097 152 N CA 1.601 54.752 53.050 0.168 0.000 0.786 152 N CB -0.716 37.817 38.487 0.077 0.000 1.137 152 N HN 0.797 nan 8.380 nan 0.000 0.566 153 S N -0.965 114.745 115.700 0.016 0.000 2.543 153 S HA 0.486 4.951 4.470 -0.010 0.000 0.274 153 S C 0.400 174.443 174.600 -0.929 0.000 1.149 153 S CA -0.699 57.218 58.200 -0.472 0.000 0.866 153 S CB 1.086 64.116 63.200 -0.283 0.000 1.111 153 S HN 0.031 nan 8.310 nan 0.000 0.457 154 I N 2.993 122.672 120.570 -1.485 0.000 3.001 154 I HA 0.242 4.407 4.170 -0.010 0.000 0.268 154 I C 1.123 176.780 176.117 -0.766 0.000 1.267 154 I CA 0.803 61.314 61.300 -1.315 0.000 1.472 154 I CB -0.279 36.758 38.000 -1.606 0.000 1.089 154 I HN 0.614 nan 8.210 nan 0.000 0.468 155 R N 0.883 121.062 120.500 -0.534 0.000 2.235 155 R HA 0.266 4.600 4.340 -0.010 0.000 0.338 155 R C -0.088 176.121 176.300 -0.151 0.000 1.087 155 R CA -0.166 55.816 56.100 -0.195 0.000 0.948 155 R CB 0.252 30.501 30.300 -0.086 0.000 1.099 155 R HN 0.198 nan 8.270 nan 0.000 0.483 156 S N 2.470 118.117 115.700 -0.088 0.000 2.561 156 S HA -0.081 4.383 4.470 -0.010 0.000 0.294 156 S C 1.652 176.180 174.600 -0.121 0.000 1.294 156 S CA -0.170 57.976 58.200 -0.090 0.000 1.055 156 S CB 1.169 64.356 63.200 -0.021 0.000 0.819 156 S HN 0.618 nan 8.310 nan 0.000 0.503 157 V N -0.900 118.885 119.914 -0.215 0.000 3.129 157 V HA 0.308 4.422 4.120 -0.010 0.000 0.259 157 V C 0.434 176.415 176.094 -0.190 0.000 1.116 157 V CA 1.022 63.155 62.300 -0.278 0.000 1.127 157 V CB -0.675 30.747 31.823 -0.668 0.000 0.742 157 V HN 0.628 nan 8.190 nan 0.000 0.474 158 K N 0.726 121.039 120.400 -0.144 0.000 2.557 158 K HA 0.614 4.928 4.320 -0.010 0.000 0.257 158 K C -0.653 175.954 176.600 0.012 0.000 0.933 158 K CA 0.433 56.709 56.287 -0.017 0.000 0.820 158 K CB 2.105 34.635 32.500 0.049 0.000 1.330 158 K HN 0.521 nan 8.250 nan 0.000 0.432 159 T N -1.033 113.554 114.554 0.055 0.000 2.864 159 T HA 0.778 5.122 4.350 -0.010 0.000 0.299 159 T C -1.415 173.374 174.700 0.149 0.000 1.166 159 T CA -0.860 61.300 62.100 0.100 0.000 1.007 159 T CB 1.614 70.530 68.868 0.080 0.000 1.219 159 T HN 0.410 nan 8.240 nan 0.000 0.506 160 V N 1.128 121.164 119.914 0.203 0.000 2.808 160 V HA 0.612 4.726 4.120 -0.010 0.000 0.308 160 V C -0.597 175.694 176.094 0.328 0.000 1.099 160 V CA -0.995 61.441 62.300 0.227 0.000 0.920 160 V CB 1.873 33.816 31.823 0.200 0.000 1.014 160 V HN 1.148 nan 8.190 nan 0.000 0.425 161 K N 4.569 125.132 120.400 0.272 0.000 2.489 161 K HA 0.041 4.355 4.320 -0.010 0.000 0.278 161 K C -1.165 175.672 176.600 0.394 0.000 1.000 161 K CA 0.201 56.628 56.287 0.232 0.000 1.012 161 K CB 0.522 32.928 32.500 -0.157 0.000 0.903 161 K HN 0.754 nan 8.250 nan 0.000 0.485 162 W N 3.745 125.128 121.300 0.139 0.000 2.962 162 W HA 0.359 5.014 4.660 -0.009 0.000 0.341 162 W C -1.349 175.201 176.519 0.052 0.000 1.155 162 W CA -0.817 56.502 57.345 -0.044 0.000 1.165 162 W CB 1.327 30.701 29.460 -0.142 0.000 1.435 162 W HN 0.487 nan 8.180 nan 0.000 0.546 163 D N 3.800 123.844 120.400 -0.592 0.000 2.344 163 D HA 0.207 4.841 4.640 -0.010 0.000 0.239 163 D C -0.615 175.097 176.300 -0.980 0.000 1.064 163 D CA -0.655 53.052 54.000 -0.489 0.000 0.829 163 D CB 1.876 42.650 40.800 -0.043 0.000 1.129 163 D HN 0.299 nan 8.370 nan 0.000 0.506 164 R N 2.437 122.471 120.500 -0.776 0.000 2.340 164 R HA 0.304 4.638 4.340 -0.010 0.000 0.300 164 R C -0.430 175.682 176.300 -0.313 0.000 1.069 164 R CA -0.348 55.358 56.100 -0.657 0.000 0.984 164 R CB 0.691 30.771 30.300 -0.368 0.000 1.003 164 R HN 0.330 nan 8.270 nan 0.000 0.459 165 R N 3.369 123.744 120.500 -0.208 0.000 2.422 165 R HA 0.101 4.435 4.340 -0.010 0.000 0.307 165 R C -1.237 175.014 176.300 -0.082 0.000 1.004 165 R CA -0.810 55.161 56.100 -0.215 0.000 0.882 165 R CB 1.418 31.425 30.300 -0.488 0.000 1.164 165 R HN 0.685 nan 8.270 nan 0.000 0.489 166 D N 1.079 121.442 120.400 -0.062 0.000 2.487 166 D HA 0.074 4.708 4.640 -0.010 0.000 0.243 166 D C 1.303 177.599 176.300 -0.006 0.000 1.154 166 D CA 2.166 56.156 54.000 -0.017 0.000 0.876 166 D CB 0.589 41.377 40.800 -0.021 0.000 1.161 166 D HN 0.737 nan 8.370 nan 0.000 0.478 167 G N 2.836 111.652 108.800 0.026 0.000 2.189 167 G HA2 -0.332 3.622 3.960 -0.010 0.000 0.267 167 G HA3 -0.332 3.622 3.960 -0.010 0.000 0.267 167 G C 0.229 175.151 174.900 0.038 0.000 0.975 167 G CA 0.318 45.437 45.100 0.032 0.000 0.644 167 G HN 0.593 nan 8.290 nan 0.000 0.537 168 Q N 0.713 120.538 119.800 0.041 0.000 2.257 168 Q HA 0.548 4.882 4.340 -0.010 0.000 0.255 168 Q C -0.135 175.949 176.000 0.140 0.000 0.920 168 Q CA -0.313 55.532 55.803 0.070 0.000 0.927 168 Q CB 1.442 30.175 28.738 -0.008 0.000 1.229 168 Q HN 0.255 nan 8.270 nan 0.000 0.433 169 S N 2.182 117.941 115.700 0.099 0.000 2.531 169 S HA 0.188 4.652 4.470 -0.010 0.000 0.279 169 S C -0.481 174.100 174.600 -0.031 0.000 1.305 169 S CA -0.453 57.752 58.200 0.009 0.000 1.058 169 S CB 0.302 63.513 63.200 0.018 0.000 0.899 169 S HN 0.362 nan 8.310 nan 0.000 0.493 170 L N 4.635 125.641 121.223 -0.362 0.000 2.296 170 L HA 0.454 4.788 4.340 -0.010 0.000 0.286 170 L C -0.629 175.970 176.870 -0.451 0.000 1.023 170 L CA -0.284 54.228 54.840 -0.546 0.000 0.812 170 L CB 0.878 42.411 42.059 -0.878 0.000 1.223 170 L HN 0.474 nan 8.230 nan 0.000 0.421 171 N N 4.553 123.085 118.700 -0.281 0.000 2.426 171 N HA 0.465 5.199 4.740 -0.010 0.000 0.275 171 N C -1.172 174.183 175.510 -0.260 0.000 1.019 171 N CA -0.272 52.654 53.050 -0.208 0.000 0.941 171 N CB 2.163 40.589 38.487 -0.102 0.000 1.123 171 N HN 0.357 nan 8.380 nan 0.000 0.486 172 V N 2.350 122.019 119.914 -0.409 0.000 2.735 172 V HA 0.459 4.573 4.120 -0.010 0.000 0.310 172 V C -0.486 175.334 176.094 -0.458 0.000 1.061 172 V CA -0.898 61.106 62.300 -0.494 0.000 0.913 172 V CB 2.161 33.453 31.823 -0.884 0.000 1.005 172 V HN 0.425 nan 8.190 nan 0.000 0.428 173 L N 5.232 126.324 121.223 -0.218 0.000 2.372 173 L HA 0.754 5.088 4.340 -0.010 0.000 0.274 173 L C -0.854 176.002 176.870 -0.023 0.000 0.988 173 L CA -0.097 54.677 54.840 -0.110 0.000 0.833 173 L CB 1.785 43.810 42.059 -0.057 0.000 1.236 173 L HN 0.457 nan 8.230 nan 0.000 0.410 174 V N 3.805 123.739 119.914 0.033 0.000 2.448 174 V HA 0.774 4.888 4.120 -0.010 0.000 0.295 174 V C -0.022 176.151 176.094 0.131 0.000 1.025 174 V CA -0.163 62.222 62.300 0.142 0.000 0.859 174 V CB 1.910 33.886 31.823 0.255 0.000 0.988 174 V HN 0.888 nan 8.190 nan 0.000 0.431 175 T N 1.818 116.416 114.554 0.073 0.000 2.909 175 T HA 0.753 5.097 4.350 -0.010 0.000 0.299 175 T C -1.216 173.397 174.700 -0.145 0.000 1.073 175 T CA -0.584 61.480 62.100 -0.059 0.000 0.999 175 T CB 1.983 70.803 68.868 -0.081 0.000 1.098 175 T HN 0.368 nan 8.240 nan 0.000 0.477 176 F N 2.908 122.469 119.950 -0.647 0.000 2.518 176 F HA 0.600 5.121 4.527 -0.010 0.000 0.323 176 F C -0.743 174.798 175.800 -0.431 0.000 1.129 176 F CA -1.172 56.438 58.000 -0.651 0.000 0.920 176 F CB 1.743 39.999 39.000 -1.239 0.000 1.160 176 F HN 0.714 nan 8.300 nan 0.000 0.440 177 N N 8.161 126.271 118.700 -0.985 0.000 2.469 177 N HA 0.325 5.059 4.740 -0.010 0.000 0.253 177 N C -2.116 172.788 175.510 -1.011 0.000 0.970 177 N CA -2.299 50.313 53.050 -0.730 0.000 0.940 177 N CB 2.199 40.431 38.487 -0.425 0.000 1.128 177 N HN 0.354 nan 8.380 nan 0.000 0.503 178 P HA -0.093 nan 4.420 nan 0.000 0.223 178 P C 1.184 178.330 177.300 -0.257 0.000 1.151 178 P CA 0.687 63.534 63.100 -0.422 0.000 0.787 178 P CB 0.586 32.226 31.700 -0.101 0.000 0.788 179 S N 0.092 115.649 115.700 -0.238 0.000 2.368 179 S HA -0.084 4.380 4.470 -0.010 0.000 0.224 179 S C 1.853 176.360 174.600 -0.155 0.000 1.029 179 S CA 2.221 60.330 58.200 -0.151 0.000 0.988 179 S CB -0.903 62.221 63.200 -0.128 0.000 0.838 179 S HN 0.376 nan 8.310 nan 0.000 0.462 180 T N -2.397 112.029 114.554 -0.214 0.000 2.985 180 T HA 0.382 4.726 4.350 -0.010 0.000 0.254 180 T C 0.656 175.239 174.700 -0.196 0.000 1.021 180 T CA -0.080 61.914 62.100 -0.176 0.000 0.957 180 T CB -0.160 68.612 68.868 -0.161 0.000 1.047 180 T HN 0.465 nan 8.240 nan 0.000 0.511 181 R N 0.823 121.132 120.500 -0.318 0.000 3.878 181 R HA -0.102 4.232 4.340 -0.010 0.000 0.330 181 R C -1.014 175.206 176.300 -0.133 0.000 1.186 181 R CA 0.506 56.456 56.100 -0.250 0.000 0.885 181 R CB -2.131 28.157 30.300 -0.019 0.000 1.377 181 R HN 0.440 nan 8.270 nan 0.000 0.523 182 N N 1.174 119.724 118.700 -0.250 0.000 2.434 182 N HA 0.194 4.928 4.740 -0.010 0.000 0.272 182 N C -0.561 174.950 175.510 0.001 0.000 1.040 182 N CA -0.361 52.639 53.050 -0.083 0.000 0.956 182 N CB 1.313 39.743 38.487 -0.095 0.000 1.108 182 N HN 0.023 nan 8.380 nan 0.000 0.481 183 L N 3.303 124.651 121.223 0.209 0.000 2.262 183 L HA 0.368 4.702 4.340 -0.010 0.000 0.288 183 L C -0.677 176.294 176.870 0.169 0.000 1.035 183 L CA -0.275 54.734 54.840 0.282 0.000 0.820 183 L CB 0.345 42.626 42.059 0.370 0.000 1.204 183 L HN 0.349 nan 8.230 nan 0.000 0.424 184 D N 4.427 124.888 120.400 0.102 0.000 2.192 184 D HA 0.476 5.110 4.640 -0.010 0.000 0.246 184 D C -0.846 175.513 176.300 0.098 0.000 1.042 184 D CA -0.150 53.898 54.000 0.080 0.000 0.847 184 D CB 2.616 43.431 40.800 0.026 0.000 1.186 184 D HN 0.255 nan 8.370 nan 0.000 0.461 185 V N 1.899 121.872 119.914 0.098 0.000 2.487 185 V HA 0.396 4.510 4.120 -0.010 0.000 0.298 185 V C -0.144 176.000 176.094 0.084 0.000 1.028 185 V CA -0.759 61.603 62.300 0.103 0.000 0.860 185 V CB 2.147 34.033 31.823 0.106 0.000 0.991 185 V HN 0.284 nan 8.190 nan 0.000 0.427 186 V N 3.701 123.656 119.914 0.068 0.000 2.525 186 V HA 0.879 4.993 4.120 -0.010 0.000 0.299 186 V C 0.023 176.151 176.094 0.056 0.000 1.034 186 V CA -0.403 61.935 62.300 0.063 0.000 0.863 186 V CB 1.774 33.614 31.823 0.029 0.000 0.999 186 V HN 1.023 nan 8.190 nan 0.000 0.423 187 A N 3.497 126.386 122.820 0.115 0.000 2.386 187 A HA 1.011 5.325 4.320 -0.010 0.000 0.311 187 A C -0.187 177.475 177.584 0.129 0.000 1.068 187 A CA -0.384 51.705 52.037 0.088 0.000 0.743 187 A CB 2.001 21.085 19.000 0.141 0.000 1.258 187 A HN 1.033 nan 8.150 nan 0.000 0.429 188 T N -0.930 113.622 114.554 -0.004 0.000 2.923 188 T HA 0.669 5.013 4.350 -0.010 0.000 0.311 188 T C -0.923 173.737 174.700 -0.067 0.000 1.183 188 T CA -0.444 61.669 62.100 0.021 0.000 1.020 188 T CB 0.656 69.539 68.868 0.026 0.000 1.165 188 T HN 0.442 nan 8.240 nan 0.000 0.482 189 Y N 1.074 121.468 120.300 0.157 0.000 2.374 189 Y HA 0.391 4.935 4.550 -0.009 0.000 0.322 189 Y C 2.386 178.318 175.900 0.054 0.000 1.275 189 Y CA -0.143 58.019 58.100 0.103 0.000 1.307 189 Y CB 1.537 40.075 38.460 0.132 0.000 1.282 189 Y HN 0.935 nan 8.280 nan 0.000 0.509 190 S N -0.792 115.042 115.700 0.224 0.000 2.420 190 S HA -0.243 4.221 4.470 -0.010 0.000 0.237 190 S C 1.046 175.703 174.600 0.095 0.000 1.023 190 S CA 1.689 59.960 58.200 0.118 0.000 0.991 190 S CB -0.535 62.718 63.200 0.089 0.000 0.792 190 S HN 0.841 nan 8.310 nan 0.000 0.488 191 D N 0.387 120.853 120.400 0.111 0.000 2.363 191 D HA 0.268 4.903 4.640 -0.010 0.000 0.226 191 D C 1.419 177.757 176.300 0.064 0.000 1.020 191 D CA 0.640 54.681 54.000 0.069 0.000 0.892 191 D CB -0.702 40.127 40.800 0.049 0.000 0.900 191 D HN 0.630 nan 8.370 nan 0.000 0.531 192 G N -0.729 108.121 108.800 0.084 0.000 2.176 192 G HA2 -0.260 3.694 3.960 -0.010 0.000 0.232 192 G HA3 -0.260 3.694 3.960 -0.010 0.000 0.232 192 G C 0.399 175.326 174.900 0.045 0.000 0.986 192 G CA 0.128 45.259 45.100 0.052 0.000 0.643 192 G HN 0.426 nan 8.290 nan 0.000 0.522 193 T N 1.719 116.328 114.554 0.092 0.000 2.829 193 T HA 0.397 4.741 4.350 -0.010 0.000 0.293 193 T C 0.487 175.159 174.700 -0.047 0.000 0.970 193 T CA 0.544 62.663 62.100 0.032 0.000 1.168 193 T CB 1.059 70.031 68.868 0.174 0.000 0.911 193 T HN 0.552 nan 8.240 nan 0.000 0.535 194 R N 2.403 122.762 120.500 -0.235 0.000 2.711 194 R HA 0.519 4.853 4.340 -0.010 0.000 0.284 194 R C -1.600 174.452 176.300 -0.412 0.000 0.968 194 R CA -0.739 55.246 56.100 -0.192 0.000 0.924 194 R CB 1.078 31.334 30.300 -0.073 0.000 1.162 194 R HN 0.594 nan 8.270 nan 0.000 0.465 195 Y N 1.006 121.367 120.300 0.101 0.000 2.442 195 Y HA 0.376 4.920 4.550 -0.010 0.000 0.344 195 Y C -0.565 175.378 175.900 0.072 0.000 0.976 195 Y CA -0.840 57.330 58.100 0.117 0.000 1.040 195 Y CB 2.425 40.996 38.460 0.184 0.000 1.228 195 Y HN 0.468 nan 8.280 nan 0.000 0.451 196 E N 1.893 122.211 120.200 0.196 0.000 2.292 196 E HA 0.721 5.065 4.350 -0.010 0.000 0.272 196 E C -1.684 174.986 176.600 0.117 0.000 0.881 196 E CA -1.103 55.373 56.400 0.126 0.000 0.754 196 E CB 3.482 33.229 29.700 0.079 0.000 1.201 196 E HN 0.340 nan 8.360 nan 0.000 0.425 197 V N 1.527 121.500 119.914 0.098 0.000 2.969 197 V HA 0.706 4.820 4.120 -0.010 0.000 0.304 197 V C -1.620 174.535 176.094 0.102 0.000 1.192 197 V CA -0.245 62.113 62.300 0.096 0.000 0.962 197 V CB 2.153 34.025 31.823 0.082 0.000 1.045 197 V HN 0.879 nan 8.190 nan 0.000 0.428 198 S N 5.202 120.974 115.700 0.120 0.000 2.607 198 S HA 0.873 5.337 4.470 -0.010 0.000 0.273 198 S C -1.418 173.317 174.600 0.225 0.000 1.148 198 S CA -0.684 57.603 58.200 0.144 0.000 0.833 198 S CB 2.045 65.299 63.200 0.090 0.000 1.130 198 S HN 1.594 nan 8.310 nan 0.000 0.470 199 Y N 0.028 120.366 120.300 0.064 0.000 2.558 199 Y HA 0.511 5.055 4.550 -0.010 0.000 0.333 199 Y C -1.217 174.730 175.900 0.078 0.000 1.125 199 Y CA -0.475 57.663 58.100 0.063 0.000 1.039 199 Y CB 1.595 40.096 38.460 0.067 0.000 1.331 199 Y HN 0.977 nan 8.280 nan 0.000 0.456 200 E N 4.288 124.194 120.200 -0.490 0.000 2.200 200 E HA 0.564 4.908 4.350 -0.010 0.000 0.283 200 E C -1.878 174.536 176.600 -0.309 0.000 1.015 200 E CA -0.529 55.693 56.400 -0.297 0.000 0.819 200 E CB 1.472 31.000 29.700 -0.286 0.000 1.081 200 E HN 0.520 nan 8.360 nan 0.000 0.397 201 V N 4.277 124.232 119.914 0.069 0.000 2.817 201 V HA 0.172 4.286 4.120 -0.010 0.000 0.303 201 V C -1.681 174.520 176.094 0.177 0.000 1.151 201 V CA -0.825 61.570 62.300 0.158 0.000 0.929 201 V CB 2.233 34.240 31.823 0.307 0.000 1.030 201 V HN 0.811 nan 8.190 nan 0.000 0.427 202 D N 4.377 124.822 120.400 0.075 0.000 2.441 202 D HA 0.260 4.894 4.640 -0.010 0.000 0.221 202 D C 1.203 177.460 176.300 -0.072 0.000 1.156 202 D CA 0.328 54.343 54.000 0.024 0.000 0.896 202 D CB 1.572 42.349 40.800 -0.037 0.000 1.028 202 D HN 0.568 nan 8.370 nan 0.000 0.509 203 V N 2.662 122.499 119.914 -0.128 0.000 2.568 203 V HA -0.226 3.888 4.120 -0.010 0.000 0.253 203 V C 1.994 177.883 176.094 -0.341 0.000 1.072 203 V CA 1.195 63.358 62.300 -0.228 0.000 1.084 203 V CB -0.672 30.953 31.823 -0.331 0.000 0.676 203 V HN 0.436 nan 8.190 nan 0.000 0.469 204 R N 1.952 122.096 120.500 -0.592 0.000 2.152 204 R HA -0.069 4.265 4.340 -0.010 0.000 0.232 204 R C 2.393 178.332 176.300 -0.602 0.000 1.117 204 R CA 1.631 57.020 56.100 -1.184 0.000 0.981 204 R CB -0.515 29.031 30.300 -1.256 0.000 0.870 204 R HN 0.804 nan 8.270 nan 0.000 0.451 205 S N -0.936 114.586 115.700 -0.297 0.000 2.575 205 S HA 0.103 4.568 4.470 -0.010 0.000 0.215 205 S C 1.478 176.051 174.600 -0.044 0.000 0.966 205 S CA -0.160 57.962 58.200 -0.130 0.000 0.911 205 S CB 0.644 63.792 63.200 -0.086 0.000 0.780 205 S HN 0.013 nan 8.310 nan 0.000 0.514 206 V N 0.278 120.167 119.914 -0.041 0.000 3.090 206 V HA 0.442 4.556 4.120 -0.010 0.000 0.237 206 V C 0.382 176.510 176.094 0.057 0.000 1.209 206 V CA 0.333 62.641 62.300 0.013 0.000 1.209 206 V CB 0.006 31.833 31.823 0.006 0.000 0.971 206 V HN 0.387 nan 8.190 nan 0.000 0.477 207 L N 1.680 122.960 121.223 0.096 0.000 2.323 207 L HA 0.532 4.866 4.340 -0.010 0.000 0.265 207 L C -2.459 174.650 176.870 0.398 0.000 1.012 207 L CA -1.924 53.025 54.840 0.180 0.000 0.820 207 L CB 2.204 44.346 42.059 0.137 0.000 1.334 207 L HN 0.020 nan 8.230 nan 0.000 0.427 208 P HA 0.086 nan 4.420 nan 0.000 0.274 208 P C -0.128 177.249 177.300 0.127 0.000 1.260 208 P CA -0.245 63.012 63.100 0.262 0.000 0.793 208 P CB 0.919 32.699 31.700 0.133 0.000 1.048 209 E N -0.550 119.416 120.200 -0.389 0.000 2.110 209 E HA -0.143 4.201 4.350 -0.010 0.000 0.193 209 E C -0.074 176.277 176.600 -0.416 0.000 0.988 209 E CA 1.448 57.304 56.400 -0.907 0.000 0.804 209 E CB -0.091 29.101 29.700 -0.848 0.000 0.745 209 E HN 0.463 nan 8.360 nan 0.000 0.458 210 W N 0.568 121.793 121.300 -0.124 0.000 2.529 210 W HA 0.381 5.038 4.660 -0.005 0.000 0.321 210 W C -0.226 176.271 176.519 -0.037 0.000 1.047 210 W CA -0.751 56.557 57.345 -0.061 0.000 1.216 210 W CB 1.217 30.600 29.460 -0.128 0.000 1.357 210 W HN -0.243 nan 8.180 nan 0.000 0.489 211 V N 0.207 120.229 119.914 0.180 0.000 3.156 211 V HA 0.710 4.824 4.120 -0.010 0.000 0.310 211 V C -0.694 175.416 176.094 0.027 0.000 1.234 211 V CA -1.812 60.528 62.300 0.067 0.000 1.065 211 V CB 2.215 34.036 31.823 -0.004 0.000 1.088 211 V HN 0.558 nan 8.190 nan 0.000 0.451 212 R N 0.087 120.543 120.500 -0.075 0.000 2.807 212 R HA 0.857 5.191 4.340 -0.010 0.000 0.276 212 R C -1.266 174.855 176.300 -0.298 0.000 0.979 212 R CA -0.569 55.458 56.100 -0.122 0.000 0.928 212 R CB 2.339 32.570 30.300 -0.115 0.000 1.191 212 R HN 1.013 nan 8.270 nan 0.000 0.471 213 V N -1.373 118.368 119.914 -0.289 0.000 2.864 213 V HA 1.022 5.137 4.120 -0.010 0.000 0.314 213 V C 0.013 175.878 176.094 -0.381 0.000 1.073 213 V CA -0.354 61.663 62.300 -0.473 0.000 0.956 213 V CB 1.710 33.320 31.823 -0.354 0.000 1.023 213 V HN 0.967 nan 8.190 nan 0.000 0.435 214 G N 1.578 109.854 108.800 -0.874 0.000 2.435 214 G HA2 0.636 4.590 3.960 -0.010 0.000 0.296 214 G HA3 0.636 4.590 3.960 -0.010 0.000 0.296 214 G C -2.079 172.233 174.900 -0.980 0.000 1.240 214 G CA -0.609 44.065 45.100 -0.710 0.000 0.872 214 G HN 0.735 nan 8.290 nan 0.000 0.480 215 F N -0.186 119.563 119.950 -0.335 0.000 2.603 215 F HA 0.854 5.375 4.527 -0.011 0.000 0.317 215 F C 0.386 176.220 175.800 0.058 0.000 1.066 215 F CA -0.797 57.119 58.000 -0.139 0.000 0.941 215 F CB 2.585 41.349 39.000 -0.393 0.000 1.291 215 F HN 0.540 nan 8.300 nan 0.000 0.472 216 S N 0.765 116.537 115.700 0.120 0.000 2.549 216 S HA 0.950 5.414 4.470 -0.010 0.000 0.280 216 S C -1.443 173.070 174.600 -0.146 0.000 1.109 216 S CA -0.242 57.901 58.200 -0.096 0.000 0.905 216 S CB 1.558 64.519 63.200 -0.398 0.000 1.081 216 S HN 1.119 nan 8.310 nan 0.000 0.477 217 A N 1.604 124.299 122.820 -0.208 0.000 2.606 217 A HA 1.002 5.316 4.320 -0.010 0.000 0.293 217 A C -1.002 176.373 177.584 -0.348 0.000 1.082 217 A CA -0.176 51.637 52.037 -0.373 0.000 0.685 217 A CB 1.177 19.870 19.000 -0.512 0.000 1.284 217 A HN 1.835 nan 8.150 nan 0.000 0.408 218 A N -0.047 122.516 122.820 -0.428 0.000 2.608 218 A HA 0.848 5.162 4.320 -0.010 0.000 0.292 218 A C -0.789 176.749 177.584 -0.077 0.000 1.066 218 A CA -0.171 51.750 52.037 -0.193 0.000 0.676 218 A CB 1.198 20.137 19.000 -0.103 0.000 1.277 218 A HN 1.550 nan 8.150 nan 0.000 0.413 219 S N -0.332 115.383 115.700 0.024 0.000 2.614 219 S HA 0.691 5.155 4.470 -0.010 0.000 0.288 219 S C 0.568 175.187 174.600 0.032 0.000 1.137 219 S CA 0.013 58.268 58.200 0.092 0.000 0.992 219 S CB 1.732 65.053 63.200 0.202 0.000 1.026 219 S HN 1.460 nan 8.310 nan 0.000 0.486 220 G N 1.332 110.119 108.800 -0.023 0.000 3.380 220 G HA2 0.219 4.174 3.960 -0.010 0.000 0.188 220 G HA3 0.219 4.174 3.960 -0.010 0.000 0.188 220 G C 0.679 175.564 174.900 -0.024 0.000 1.892 220 G CA -0.069 45.008 45.100 -0.039 0.000 0.912 220 G HN 0.580 nan 8.290 nan 0.000 0.609 221 E N 0.431 120.582 120.200 -0.081 0.000 2.051 221 E HA -0.039 4.305 4.350 -0.010 0.000 0.192 221 E C 0.932 177.538 176.600 0.010 0.000 0.991 221 E CA 0.848 57.229 56.400 -0.033 0.000 0.799 221 E CB -0.128 29.531 29.700 -0.070 0.000 0.748 221 E HN 0.265 nan 8.360 nan 0.000 0.449 222 Q N -0.167 119.520 119.800 -0.188 0.000 2.221 222 Q HA 0.346 4.681 4.340 -0.010 0.000 0.242 222 Q C -0.635 175.302 176.000 -0.106 0.000 0.940 222 Q CA -0.313 55.331 55.803 -0.266 0.000 0.896 222 Q CB 0.853 29.327 28.738 -0.439 0.000 1.226 222 Q HN 0.079 nan 8.270 nan 0.000 0.463 223 Y N -2.176 118.092 120.300 -0.053 0.000 2.644 223 Y HA 0.744 5.288 4.550 -0.010 0.000 0.338 223 Y C -0.984 174.918 175.900 0.004 0.000 1.119 223 Y CA -1.320 56.780 58.100 -0.002 0.000 1.060 223 Y CB 1.394 39.855 38.460 0.002 0.000 1.294 223 Y HN 0.606 nan 8.280 nan 0.000 0.472 224 Q N -0.795 119.102 119.800 0.162 0.000 2.721 224 Q HA 0.469 4.803 4.340 -0.010 0.000 0.282 224 Q C -1.621 174.332 176.000 -0.078 0.000 0.932 224 Q CA -0.991 54.814 55.803 0.004 0.000 0.816 224 Q CB 1.736 30.407 28.738 -0.113 0.000 1.506 224 Q HN 0.896 nan 8.270 nan 0.000 0.399 225 T N -0.979 113.529 114.554 -0.077 0.000 2.904 225 T HA 0.470 4.814 4.350 -0.010 0.000 0.290 225 T C -0.588 173.974 174.700 -0.230 0.000 1.018 225 T CA -0.242 61.835 62.100 -0.039 0.000 1.075 225 T CB 0.374 69.258 68.868 0.027 0.000 0.986 225 T HN 0.622 nan 8.240 nan 0.000 0.523 226 H N 0.255 119.371 119.070 0.076 0.000 2.791 226 H HA 0.393 4.943 4.556 -0.010 0.000 0.272 226 H C -0.446 174.903 175.328 0.034 0.000 1.188 226 H CA -0.559 55.529 56.048 0.066 0.000 1.436 226 H CB 0.610 30.377 29.762 0.008 0.000 1.467 226 H HN 0.649 nan 8.280 nan 0.000 0.500 227 T N 3.654 118.299 114.554 0.151 0.000 2.738 227 T HA 0.168 4.512 4.350 -0.010 0.000 0.298 227 T C 0.025 174.789 174.700 0.106 0.000 0.962 227 T CA -0.611 61.550 62.100 0.102 0.000 0.972 227 T CB 0.442 69.374 68.868 0.106 0.000 0.928 227 T HN 0.215 nan 8.240 nan 0.000 0.474 228 L N 4.138 125.338 121.223 -0.038 0.000 2.278 228 L HA 0.353 4.688 4.340 -0.010 0.000 0.287 228 L C 0.970 177.882 176.870 0.070 0.000 1.072 228 L CA 0.292 55.067 54.840 -0.107 0.000 0.819 228 L CB 0.392 42.139 42.059 -0.519 0.000 1.176 228 L HN 0.607 nan 8.230 nan 0.000 0.435 229 E N 1.835 122.168 120.200 0.222 0.000 2.216 229 E HA 0.117 4.461 4.350 -0.010 0.000 0.192 229 E C -0.100 176.752 176.600 0.421 0.000 0.973 229 E CA 0.655 57.237 56.400 0.304 0.000 0.851 229 E CB 0.313 30.134 29.700 0.202 0.000 0.804 229 E HN 0.730 nan 8.360 nan 0.000 0.477 230 S N -0.872 115.092 115.700 0.439 0.000 2.565 230 S HA 0.552 5.016 4.470 -0.010 0.000 0.269 230 S C -2.054 172.899 174.600 0.589 0.000 1.153 230 S CA -1.068 57.371 58.200 0.397 0.000 0.835 230 S CB 1.768 65.113 63.200 0.242 0.000 1.122 230 S HN 0.218 nan 8.310 nan 0.000 0.462 231 W N 1.914 123.417 121.300 0.339 0.000 3.800 231 W HA 0.632 5.287 4.660 -0.008 0.000 0.299 231 W C -1.619 175.166 176.519 0.444 0.000 1.231 231 W CA -0.156 57.472 57.345 0.473 0.000 1.232 231 W CB 1.304 31.117 29.460 0.588 0.000 1.291 231 W HN 1.299 nan 8.180 nan 0.000 0.514 232 S N 4.719 120.601 115.700 0.303 0.000 2.548 232 S HA 0.891 5.355 4.470 -0.010 0.000 0.286 232 S C -1.614 172.827 174.600 -0.266 0.000 1.098 232 S CA -0.620 57.526 58.200 -0.091 0.000 0.930 232 S CB 2.599 65.788 63.200 -0.018 0.000 1.070 232 S HN 0.704 nan 8.310 nan 0.000 0.480 233 F N 0.944 120.357 119.950 -0.894 0.000 2.608 233 F HA 0.732 5.253 4.527 -0.011 0.000 0.309 233 F C -0.845 174.540 175.800 -0.691 0.000 1.103 233 F CA 0.027 57.532 58.000 -0.825 0.000 0.954 233 F CB 2.249 40.469 39.000 -1.300 0.000 1.267 233 F HN 0.889 nan 8.300 nan 0.000 0.444 234 T N 3.166 117.107 114.554 -1.021 0.000 3.041 234 T HA 0.663 5.007 4.350 -0.010 0.000 0.321 234 T C -1.772 172.572 174.700 -0.594 0.000 1.184 234 T CA -0.253 61.502 62.100 -0.574 0.000 1.050 234 T CB 1.035 69.712 68.868 -0.319 0.000 1.159 234 T HN 1.020 nan 8.240 nan 0.000 0.469 235 S N 2.454 118.028 115.700 -0.210 0.000 2.540 235 S HA 0.832 5.296 4.470 -0.010 0.000 0.275 235 S C -1.087 173.532 174.600 0.031 0.000 1.123 235 S CA -0.712 57.479 58.200 -0.016 0.000 0.907 235 S CB 2.069 65.380 63.200 0.185 0.000 1.081 235 S HN 0.726 nan 8.310 nan 0.000 0.476 236 T N 3.054 117.628 114.554 0.033 0.000 2.991 236 T HA 0.411 4.755 4.350 -0.010 0.000 0.303 236 T C -0.442 174.252 174.700 -0.010 0.000 1.015 236 T CA -0.619 61.484 62.100 0.006 0.000 1.007 236 T CB 0.879 69.738 68.868 -0.015 0.000 1.034 236 T HN 0.671 nan 8.240 nan 0.000 0.446 237 L N 3.986 125.177 121.223 -0.053 0.000 2.410 237 L HA 0.478 4.812 4.340 -0.010 0.000 0.273 237 L C -0.381 176.396 176.870 -0.154 0.000 1.152 237 L CA -0.169 54.596 54.840 -0.125 0.000 0.855 237 L CB 0.270 42.197 42.059 -0.220 0.000 1.129 237 L HN 0.418 nan 8.230 nan 0.000 0.463 238 L N 2.822 123.948 121.223 -0.162 0.000 2.350 238 L HA 0.460 4.795 4.340 -0.010 0.000 0.260 238 L C -1.161 175.583 176.870 -0.211 0.000 1.015 238 L CA -0.923 53.823 54.840 -0.156 0.000 0.821 238 L CB 2.110 44.137 42.059 -0.053 0.000 1.370 238 L HN 0.274 nan 8.230 nan 0.000 0.416 239 Y N 0.080 120.377 120.300 -0.005 0.000 2.313 239 Y HA 0.353 4.897 4.550 -0.010 0.000 0.332 239 Y C 0.550 176.443 175.900 -0.012 0.000 1.071 239 Y CA -0.217 57.882 58.100 -0.002 0.000 1.169 239 Y CB 1.579 40.038 38.460 -0.002 0.000 1.192 239 Y HN 0.398 nan 8.280 nan 0.000 0.487 240 T N 2.563 117.198 114.554 0.135 0.000 2.943 240 T HA 0.674 5.018 4.350 -0.010 0.000 0.284 240 T C 0.315 175.050 174.700 0.058 0.000 1.015 240 T CA -0.744 61.392 62.100 0.059 0.000 1.042 240 T CB 1.261 70.140 68.868 0.019 0.000 1.055 240 T HN 0.787 nan 8.240 nan 0.000 0.500 241 A N 0.000 122.833 122.820 0.022 0.000 2.254 241 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 241 A CA 0.000 52.044 52.037 0.011 0.000 0.836 241 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486