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 2o1e_1_A DATA FIRST_RESID 16 DATA SEQUENCE KLHVVTTFYP XYEFTKQIVK DKGDVDLLIP SSVEPHDWEP TPKDIANIQD DATA SEQUENCE ADLFVYNSEY XETWVPSAEK SXGQGHAVFV NASKGIDLXE GXXXXXXXXX DATA SEQUENCE XXXXXXXHAX DPHVWLSPVL AQKEVKNITA QIVKQDPDNK EYYEKNSKEY DATA SEQUENCE IAKLQDLDKL YRTTAKKAEK KEFITQHTAF GYLAKEYGLK QVPIAGLSPD DATA SEQUENCE QEPSAASLAK LKTYAKEHNV KVIYFEEIAS SKVADTLASE IGAKTEVLNT DATA SEQUENCE LEGLSKEEQD KGLGYIDIXK QNLDALKDSL LV 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.656 176.600 0.094 0.000 0.988 16 K CA 0.000 56.323 56.287 0.060 0.000 0.838 16 K CB 0.000 32.530 32.500 0.050 0.000 1.064 17 L N 3.918 125.215 121.223 0.123 0.000 2.584 17 L HA 0.244 4.166 4.340 -0.698 0.000 0.272 17 L C -0.677 176.290 176.870 0.162 0.000 1.195 17 L CA 0.478 55.398 54.840 0.132 0.000 0.920 17 L CB 0.067 42.204 42.059 0.131 0.000 1.173 17 L HN 0.404 nan 8.230 nan 0.000 0.489 18 H N 4.731 123.823 119.070 0.038 0.000 2.519 18 H HA 0.634 4.772 4.556 -0.696 0.000 0.316 18 H C -1.327 174.018 175.328 0.028 0.000 1.065 18 H CA -0.811 55.259 56.048 0.037 0.000 1.264 18 H CB 0.986 30.775 29.762 0.045 0.000 1.413 18 H HN 0.425 nan 8.280 nan 0.000 0.465 19 V N 6.088 126.032 119.914 0.050 0.000 2.709 19 V HA 0.367 4.068 4.120 -0.698 0.000 0.308 19 V C -0.504 175.544 176.094 -0.076 0.000 1.062 19 V CA -0.909 61.329 62.300 -0.105 0.000 0.901 19 V CB 1.945 33.720 31.823 -0.080 0.000 1.003 19 V HN 0.564 nan 8.190 nan 0.000 0.425 20 V N 3.546 123.401 119.914 -0.098 0.000 2.513 20 V HA 0.764 4.466 4.120 -0.698 0.000 0.299 20 V C 0.282 176.392 176.094 0.028 0.000 1.035 20 V CA -0.236 62.089 62.300 0.042 0.000 0.889 20 V CB 2.206 34.093 31.823 0.106 0.000 0.988 20 V HN 1.092 nan 8.190 nan 0.000 0.440 21 T N -0.438 114.133 114.554 0.028 0.000 2.916 21 T HA 0.506 4.437 4.350 -0.698 0.000 0.292 21 T C 0.834 175.529 174.700 -0.008 0.000 1.064 21 T CA 0.139 62.179 62.100 -0.099 0.000 1.011 21 T CB 1.848 70.652 68.868 -0.106 0.000 1.152 21 T HN 0.728 nan 8.240 nan 0.000 0.510 22 T N 0.229 114.755 114.554 -0.046 0.000 2.793 22 T HA 0.236 4.167 4.350 -0.698 0.000 0.228 22 T C 0.867 175.600 174.700 0.054 0.000 1.086 22 T CA 0.237 62.398 62.100 0.102 0.000 1.743 22 T CB -0.929 68.077 68.868 0.230 0.000 1.187 22 T HN 0.795 nan 8.240 nan 0.000 0.404 23 F N -1.120 118.672 119.950 -0.263 0.000 2.509 23 F HA 0.605 4.874 4.527 -0.430 0.000 0.334 23 F C 1.692 177.329 175.800 -0.271 0.000 1.060 23 F CA -1.937 55.900 58.000 -0.272 0.000 0.997 23 F CB 0.555 39.381 39.000 -0.291 0.000 1.271 23 F HN 0.264 nan 8.300 nan 0.000 0.488 24 Y N 1.957 122.078 120.300 -0.298 0.000 2.003 24 Y HA -0.189 3.975 4.550 -0.642 0.000 0.261 24 Y C -1.208 174.366 175.900 -0.544 0.000 1.211 24 Y CA 1.793 59.693 58.100 -0.333 0.000 1.098 24 Y CB -1.462 36.878 38.460 -0.200 0.000 0.925 24 Y HN 0.394 nan 8.280 nan 0.000 0.498 28 E N 0.900 120.613 120.200 -0.812 0.000 2.051 28 E HA -0.129 3.803 4.350 -0.698 0.000 0.192 28 E C 1.798 178.099 176.600 -0.498 0.000 0.991 28 E CA 1.903 57.888 56.400 -0.691 0.000 0.799 28 E CB -0.389 28.944 29.700 -0.611 0.000 0.748 28 E HN 0.584 nan 8.360 nan 0.000 0.449 29 F N 0.843 120.509 119.950 -0.473 0.000 2.065 29 F HA -0.276 3.849 4.527 -0.671 0.000 0.298 29 F C 2.728 178.294 175.800 -0.390 0.000 1.112 29 F CA 1.215 59.007 58.000 -0.346 0.000 1.212 29 F CB -0.619 38.218 39.000 -0.272 0.000 0.975 29 F HN 0.138 nan 8.300 nan 0.000 0.476 30 T N -0.196 114.225 114.554 -0.221 0.000 2.580 30 T HA -0.289 3.642 4.350 -0.698 0.000 0.265 30 T C 1.760 176.265 174.700 -0.326 0.000 1.063 30 T CA 1.805 63.741 62.100 -0.273 0.000 1.170 30 T CB -0.442 68.246 68.868 -0.300 0.000 0.863 30 T HN -0.017 nan 8.240 nan 0.000 0.418 31 K N 1.000 121.119 120.400 -0.468 0.000 2.113 31 K HA -0.145 3.756 4.320 -0.698 0.000 0.208 31 K C 2.383 178.785 176.600 -0.330 0.000 1.047 31 K CA 1.366 57.397 56.287 -0.427 0.000 0.928 31 K CB -0.468 31.637 32.500 -0.659 0.000 0.716 31 K HN 0.179 nan 8.250 nan 0.000 0.446 32 Q N 0.384 119.938 119.800 -0.411 0.000 2.181 32 Q HA -0.085 3.837 4.340 -0.698 0.000 0.205 32 Q C 1.843 177.651 176.000 -0.320 0.000 0.980 32 Q CA 1.945 57.466 55.803 -0.470 0.000 0.862 32 Q CB -0.163 28.002 28.738 -0.955 0.000 0.905 32 Q HN 0.678 nan 8.270 nan 0.000 0.429 33 I N -4.715 115.706 120.570 -0.249 0.000 2.867 33 I HA 0.042 3.794 4.170 -0.698 0.000 0.265 33 I C 1.543 177.592 176.117 -0.112 0.000 1.162 33 I CA 0.374 61.574 61.300 -0.168 0.000 1.471 33 I CB -0.036 37.879 38.000 -0.142 0.000 1.123 33 I HN -0.098 nan 8.210 nan 0.000 0.440 34 V N 1.089 120.929 119.914 -0.123 0.000 2.446 34 V HA -0.047 3.655 4.120 -0.698 0.000 0.244 34 V C 1.570 177.764 176.094 0.166 0.000 1.039 34 V CA 1.275 63.590 62.300 0.025 0.000 1.045 34 V CB -0.627 31.138 31.823 -0.097 0.000 0.681 34 V HN 0.501 nan 8.190 nan 0.000 0.459 35 K N -0.246 120.166 120.400 0.019 0.000 1.779 35 K HA -0.363 3.539 4.320 -0.698 0.000 0.128 35 K C 0.909 177.592 176.600 0.137 0.000 1.288 35 K CA 2.134 58.457 56.287 0.060 0.000 0.398 35 K CB -1.405 31.142 32.500 0.079 0.000 0.609 35 K HN 0.467 nan 8.250 nan 0.000 0.874 36 D N 0.623 121.146 120.400 0.205 0.000 2.347 36 D HA -0.015 4.206 4.640 -0.698 0.000 0.215 36 D C 1.223 177.604 176.300 0.134 0.000 0.976 36 D CA 0.753 54.838 54.000 0.142 0.000 0.884 36 D CB 0.051 40.914 40.800 0.105 0.000 0.915 36 D HN 0.176 nan 8.370 nan 0.000 0.526 37 K N 0.155 120.705 120.400 0.251 0.000 2.525 37 K HA 0.237 4.138 4.320 -0.698 0.000 0.192 37 K C 0.218 176.958 176.600 0.232 0.000 1.029 37 K CA -0.084 56.324 56.287 0.203 0.000 1.029 37 K CB 0.444 33.132 32.500 0.314 0.000 0.814 37 K HN 0.159 nan 8.250 nan 0.000 0.503 38 G N -0.743 108.166 108.800 0.181 0.000 2.703 38 G HA2 0.201 3.742 3.960 -0.698 0.000 0.294 38 G HA3 0.201 3.742 3.960 -0.698 0.000 0.294 38 G C -1.844 173.113 174.900 0.095 0.000 1.451 38 G CA -0.825 44.354 45.100 0.132 0.000 0.869 38 G HN -0.054 nan 8.290 nan 0.000 0.516 39 D N 0.781 121.242 120.400 0.102 0.000 2.313 39 D HA 0.423 4.644 4.640 -0.698 0.000 0.239 39 D C -0.180 176.228 176.300 0.180 0.000 1.142 39 D CA 0.129 54.188 54.000 0.098 0.000 0.847 39 D CB 2.309 43.116 40.800 0.011 0.000 1.082 39 D HN 0.114 nan 8.370 nan 0.000 0.480 40 V N 2.563 122.572 119.914 0.159 0.000 2.604 40 V HA 0.370 4.072 4.120 -0.698 0.000 0.305 40 V C -0.327 175.961 176.094 0.324 0.000 1.043 40 V CA -0.840 61.573 62.300 0.188 0.000 0.888 40 V CB 2.192 34.021 31.823 0.011 0.000 0.995 40 V HN 0.536 nan 8.190 nan 0.000 0.429 41 D N 2.782 123.361 120.400 0.298 0.000 2.592 41 D HA 0.680 4.902 4.640 -0.698 0.000 0.263 41 D C -0.768 175.619 176.300 0.145 0.000 1.132 41 D CA -0.821 53.303 54.000 0.206 0.000 0.996 41 D CB 1.899 42.785 40.800 0.144 0.000 1.442 41 D HN 0.599 nan 8.370 nan 0.000 0.486 42 L N -1.352 119.844 121.223 -0.045 0.000 2.356 42 L HA 0.513 4.434 4.340 -0.698 0.000 0.277 42 L C -0.036 176.780 176.870 -0.091 0.000 0.996 42 L CA -1.080 53.716 54.840 -0.074 0.000 0.822 42 L CB 1.815 43.753 42.059 -0.201 0.000 1.256 42 L HN 0.425 nan 8.230 nan 0.000 0.413 43 L N 2.909 124.077 121.223 -0.091 0.000 2.027 43 L HA 0.056 3.978 4.340 -0.698 0.000 0.206 43 L C 0.825 177.446 176.870 -0.414 0.000 1.074 43 L CA 1.345 56.084 54.840 -0.168 0.000 0.745 43 L CB -0.050 41.913 42.059 -0.159 0.000 0.898 43 L HN 0.618 nan 8.230 nan 0.000 0.433 44 I N 2.053 122.255 120.570 -0.613 0.000 2.291 44 I HA 0.149 3.901 4.170 -0.698 0.000 0.292 44 I C -2.009 173.942 176.117 -0.277 0.000 1.064 44 I CA -1.974 58.899 61.300 -0.712 0.000 1.269 44 I CB 0.580 38.119 38.000 -0.767 0.000 1.418 44 I HN -0.114 nan 8.210 nan 0.000 0.485 45 P HA -0.063 nan 4.420 nan 0.000 0.264 45 P C 0.093 177.358 177.300 -0.058 0.000 1.193 45 P CA -0.067 62.983 63.100 -0.084 0.000 0.763 45 P CB 0.898 32.581 31.700 -0.028 0.000 0.810 46 S N 2.594 118.257 115.700 -0.062 0.000 3.570 46 S HA 0.145 4.196 4.470 -0.698 0.000 0.259 46 S C 0.758 175.343 174.600 -0.026 0.000 1.150 46 S CA 0.595 58.771 58.200 -0.039 0.000 1.139 46 S CB -1.772 61.364 63.200 -0.106 0.000 1.624 46 S HN 0.603 nan 8.310 nan 0.000 0.525 47 S N 0.711 116.417 115.700 0.011 0.000 4.183 47 S HA 0.060 4.111 4.470 -0.698 0.000 0.088 47 S C -0.531 174.102 174.600 0.057 0.000 0.846 47 S CA -0.074 58.143 58.200 0.029 0.000 1.052 47 S CB -1.222 61.985 63.200 0.013 0.000 0.789 47 S HN 1.039 nan 8.310 nan 0.000 0.745 48 V N -0.897 119.058 119.914 0.068 0.000 2.733 48 V HA 0.855 4.557 4.120 -0.698 0.000 0.306 48 V C -0.367 175.799 176.094 0.121 0.000 1.084 48 V CA -0.748 61.616 62.300 0.106 0.000 0.905 48 V CB 1.470 33.377 31.823 0.140 0.000 1.010 48 V HN 0.415 nan 8.190 nan 0.000 0.424 49 E N 7.643 127.933 120.200 0.150 0.000 2.752 49 E HA 0.067 3.998 4.350 -0.698 0.000 0.241 49 E C -1.476 175.221 176.600 0.162 0.000 1.016 49 E CA -0.275 56.226 56.400 0.169 0.000 0.952 49 E CB 0.989 30.804 29.700 0.191 0.000 0.921 49 E HN 0.618 nan 8.360 nan 0.000 0.515 50 P HA -0.163 nan 4.420 nan 0.000 0.218 50 P C 0.762 178.058 177.300 -0.006 0.000 1.152 50 P CA 1.061 64.106 63.100 -0.091 0.000 0.826 50 P CB 0.072 31.487 31.700 -0.475 0.000 0.790 51 H N 0.816 119.903 119.070 0.028 0.000 2.321 51 H HA -0.131 4.020 4.556 -0.675 0.000 0.295 51 H C 1.273 176.696 175.328 0.158 0.000 1.102 51 H CA 1.913 58.009 56.048 0.079 0.000 1.266 51 H CB -0.463 29.367 29.762 0.114 0.000 1.363 51 H HN 0.225 nan 8.280 nan 0.000 0.492 52 D N -1.216 119.364 120.400 0.300 0.000 2.366 52 D HA -0.056 4.166 4.640 -0.698 0.000 0.205 52 D C 0.595 177.029 176.300 0.223 0.000 1.022 52 D CA -0.284 53.855 54.000 0.230 0.000 0.868 52 D CB -0.364 40.535 40.800 0.166 0.000 0.953 52 D HN 0.230 nan 8.370 nan 0.000 0.514 53 W N 2.607 123.943 121.300 0.060 0.000 2.480 53 W HA -0.017 4.245 4.660 -0.664 0.000 0.337 53 W C 0.372 176.829 176.519 -0.103 0.000 1.201 53 W CA 0.715 58.051 57.345 -0.014 0.000 1.309 53 W CB 0.450 29.904 29.460 -0.009 0.000 1.168 53 W HN -0.282 nan 8.180 nan 0.000 0.566 54 E N 7.567 127.198 120.200 -0.948 0.000 2.248 54 E HA 0.476 4.407 4.350 -0.698 0.000 0.267 54 E C -2.355 173.131 176.600 -1.856 0.000 0.877 54 E CA -2.553 53.227 56.400 -1.033 0.000 0.759 54 E CB 1.629 31.010 29.700 -0.531 0.000 1.182 54 E HN 0.085 nan 8.360 nan 0.000 0.418 55 P HA 0.135 nan 4.420 nan 0.000 0.274 55 P C -0.544 176.336 177.300 -0.700 0.000 1.231 55 P CA -0.356 61.939 63.100 -1.341 0.000 0.790 55 P CB 0.999 32.068 31.700 -1.050 0.000 0.951 56 T N -2.627 111.659 114.554 -0.447 0.000 2.948 56 T HA 0.416 4.347 4.350 -0.698 0.000 0.285 56 T C -1.662 172.935 174.700 -0.172 0.000 1.019 56 T CA -2.127 59.812 62.100 -0.268 0.000 1.013 56 T CB 1.096 69.849 68.868 -0.192 0.000 1.117 56 T HN 0.191 nan 8.240 nan 0.000 0.533 57 P HA -0.155 nan 4.420 nan 0.000 0.216 57 P C 1.301 178.563 177.300 -0.064 0.000 1.150 57 P CA 1.233 64.281 63.100 -0.085 0.000 0.843 57 P CB 0.149 31.808 31.700 -0.069 0.000 0.787 58 K N 0.856 121.224 120.400 -0.055 0.000 2.026 58 K HA -0.156 3.745 4.320 -0.698 0.000 0.208 58 K C 1.804 178.397 176.600 -0.011 0.000 1.048 58 K CA 1.870 58.141 56.287 -0.027 0.000 0.929 58 K CB -1.172 31.318 32.500 -0.016 0.000 0.713 58 K HN -0.033 nan 8.250 nan 0.000 0.439 59 D N 0.449 120.841 120.400 -0.013 0.000 2.097 59 D HA -0.144 4.077 4.640 -0.698 0.000 0.195 59 D C 1.930 178.224 176.300 -0.009 0.000 0.989 59 D CA 1.192 55.209 54.000 0.028 0.000 0.827 59 D CB -0.112 40.736 40.800 0.080 0.000 0.966 59 D HN 0.180 nan 8.370 nan 0.000 0.456 60 I N 1.533 122.070 120.570 -0.054 0.000 2.264 60 I HA -0.225 3.526 4.170 -0.698 0.000 0.248 60 I C 2.543 178.633 176.117 -0.046 0.000 1.111 60 I CA 0.658 61.928 61.300 -0.051 0.000 1.382 60 I CB -1.346 36.621 38.000 -0.054 0.000 1.060 60 I HN -0.121 nan 8.210 nan 0.000 0.418 61 A N 1.074 123.869 122.820 -0.041 0.000 1.858 61 A HA -0.260 3.641 4.320 -0.698 0.000 0.216 61 A C 2.182 179.755 177.584 -0.018 0.000 1.190 61 A CA 2.136 54.148 52.037 -0.041 0.000 0.617 61 A CB -0.997 17.985 19.000 -0.029 0.000 0.827 61 A HN 0.447 nan 8.150 nan 0.000 0.443 62 N N 0.106 118.815 118.700 0.014 0.000 2.272 62 N HA -0.110 4.211 4.740 -0.698 0.000 0.185 62 N C 1.423 176.952 175.510 0.032 0.000 1.014 62 N CA 1.585 54.671 53.050 0.060 0.000 0.870 62 N CB -0.408 38.135 38.487 0.094 0.000 0.975 62 N HN 0.573 nan 8.380 nan 0.000 0.433 63 I N 0.500 121.056 120.570 -0.022 0.000 2.113 63 I HA -0.309 3.442 4.170 -0.698 0.000 0.238 63 I C 2.264 178.355 176.117 -0.043 0.000 1.070 63 I CA 1.422 62.666 61.300 -0.094 0.000 1.332 63 I CB -0.524 37.308 38.000 -0.281 0.000 1.044 63 I HN 0.391 nan 8.210 nan 0.000 0.402 64 Q N 0.258 120.041 119.800 -0.029 0.000 2.436 64 Q HA -0.202 3.720 4.340 -0.698 0.000 0.209 64 Q C 1.264 177.266 176.000 0.003 0.000 0.965 64 Q CA 1.552 57.349 55.803 -0.010 0.000 0.910 64 Q CB -0.327 28.265 28.738 -0.244 0.000 0.980 64 Q HN 0.406 nan 8.270 nan 0.000 0.491 65 D N 0.958 121.363 120.400 0.008 0.000 2.194 65 D HA 0.089 4.311 4.640 -0.698 0.000 0.204 65 D C 0.339 176.705 176.300 0.110 0.000 0.964 65 D CA 0.835 54.875 54.000 0.067 0.000 0.846 65 D CB 0.104 40.960 40.800 0.093 0.000 0.962 65 D HN 0.468 nan 8.370 nan 0.000 0.490 66 A N -0.050 122.754 122.820 -0.026 0.000 2.259 66 A HA 0.186 4.088 4.320 -0.698 0.000 0.278 66 A C 0.976 178.517 177.584 -0.072 0.000 1.107 66 A CA -0.288 51.582 52.037 -0.279 0.000 0.828 66 A CB 0.380 18.927 19.000 -0.754 0.000 1.111 66 A HN 0.055 nan 8.150 nan 0.000 0.498 67 D N -1.093 119.267 120.400 -0.067 0.000 2.162 67 D HA 0.121 4.342 4.640 -0.698 0.000 0.203 67 D C -0.263 176.047 176.300 0.017 0.000 0.967 67 D CA 1.426 55.439 54.000 0.021 0.000 0.840 67 D CB -0.041 40.785 40.800 0.044 0.000 0.972 67 D HN 0.301 nan 8.370 nan 0.000 0.482 68 L N -1.013 120.191 121.223 -0.032 0.000 2.465 68 L HA 0.388 4.310 4.340 -0.698 0.000 0.257 68 L C -0.897 175.965 176.870 -0.013 0.000 0.988 68 L CA -0.876 53.961 54.840 -0.004 0.000 0.827 68 L CB 2.225 44.260 42.059 -0.040 0.000 1.397 68 L HN -0.217 nan 8.230 nan 0.000 0.410 69 F N 1.993 121.821 119.950 -0.203 0.000 2.493 69 F HA 0.838 4.989 4.527 -0.626 0.000 0.329 69 F C -1.019 174.657 175.800 -0.208 0.000 1.126 69 F CA -0.786 57.028 58.000 -0.311 0.000 0.937 69 F CB 1.451 40.024 39.000 -0.711 0.000 1.146 69 F HN 0.163 nan 8.300 nan 0.000 0.442 70 V N 7.394 126.829 119.914 -0.798 0.000 2.495 70 V HA 0.444 4.145 4.120 -0.698 0.000 0.298 70 V C -0.932 174.698 176.094 -0.774 0.000 1.031 70 V CA -0.682 61.237 62.300 -0.634 0.000 0.871 70 V CB 1.204 32.792 31.823 -0.391 0.000 0.988 70 V HN 0.766 nan 8.190 nan 0.000 0.432 71 Y N 1.936 121.828 120.300 -0.680 0.000 2.638 71 Y HA 0.631 4.763 4.550 -0.698 0.000 0.339 71 Y C 0.661 176.432 175.900 -0.215 0.000 1.084 71 Y CA -1.091 56.724 58.100 -0.475 0.000 1.068 71 Y CB 1.421 39.586 38.460 -0.491 0.000 1.294 71 Y HN 0.360 nan 8.280 nan 0.000 0.480 72 N N 0.428 119.124 118.700 -0.008 0.000 2.258 72 N HA 0.108 4.429 4.740 -0.698 0.000 0.183 72 N C -0.469 175.035 175.510 -0.010 0.000 1.029 72 N CA 1.326 54.373 53.050 -0.006 0.000 0.857 72 N CB 0.414 39.047 38.487 0.243 0.000 1.008 72 N HN 0.693 nan 8.380 nan 0.000 0.433 73 S N -1.673 114.126 115.700 0.165 0.000 2.543 73 S HA 0.142 4.194 4.470 -0.698 0.000 0.274 73 S C -0.138 174.597 174.600 0.225 0.000 1.149 73 S CA -0.549 57.774 58.200 0.205 0.000 0.866 73 S CB 0.702 64.052 63.200 0.249 0.000 1.111 73 S HN 0.355 nan 8.310 nan 0.000 0.457 74 E N 1.488 121.762 120.200 0.125 0.000 2.333 74 E HA -0.060 3.871 4.350 -0.698 0.000 0.198 74 E C -0.177 176.259 176.600 -0.273 0.000 1.007 74 E CA 0.881 57.196 56.400 -0.142 0.000 0.845 74 E CB -0.314 29.220 29.700 -0.276 0.000 0.766 74 E HN 0.630 nan 8.360 nan 0.000 0.507 78 T N -1.637 112.880 114.554 -0.063 0.000 3.118 78 T HA -0.152 3.779 4.350 -0.698 0.000 0.269 78 T C 1.035 175.721 174.700 -0.023 0.000 1.166 78 T CA 0.973 63.046 62.100 -0.045 0.000 1.073 78 T CB -0.375 68.535 68.868 0.069 0.000 0.884 78 T HN 0.667 nan 8.240 nan 0.000 0.550 79 W N -0.073 121.253 121.300 0.043 0.000 3.211 79 W HA 0.388 4.627 4.660 -0.702 0.000 0.292 79 W C 0.950 177.479 176.519 0.017 0.000 1.268 79 W CA -0.467 56.894 57.345 0.028 0.000 1.702 79 W CB -0.734 28.755 29.460 0.048 0.000 1.092 79 W HN 0.073 nan 8.180 nan 0.000 0.643 80 V N 4.025 123.524 119.914 -0.690 0.000 2.237 80 V HA -0.243 3.458 4.120 -0.698 0.000 0.245 80 V C 0.452 176.409 176.094 -0.229 0.000 1.046 80 V CA 2.785 64.726 62.300 -0.598 0.000 1.007 80 V CB -2.020 29.220 31.823 -0.971 0.000 0.638 80 V HN -0.119 nan 8.190 nan 0.000 0.445 81 P HA -0.229 nan 4.420 nan 0.000 0.216 81 P C 1.982 179.212 177.300 -0.117 0.000 1.154 81 P CA 2.360 65.361 63.100 -0.165 0.000 0.865 81 P CB -0.119 31.498 31.700 -0.138 0.000 0.789 82 S N -0.616 115.054 115.700 -0.050 0.000 2.383 82 S HA -0.056 3.995 4.470 -0.698 0.000 0.227 82 S C 2.097 176.699 174.600 0.004 0.000 1.026 82 S CA 1.175 59.370 58.200 -0.007 0.000 0.981 82 S CB -0.883 62.345 63.200 0.047 0.000 0.818 82 S HN 0.163 nan 8.310 nan 0.000 0.472 83 A N 0.913 123.769 122.820 0.060 0.000 1.897 83 A HA -0.027 3.874 4.320 -0.698 0.000 0.215 83 A C 2.043 179.589 177.584 -0.064 0.000 1.181 83 A CA 1.607 53.709 52.037 0.108 0.000 0.620 83 A CB -0.818 18.382 19.000 0.333 0.000 0.821 83 A HN 0.715 nan 8.150 nan 0.000 0.443 84 E N 0.036 120.029 120.200 -0.346 0.000 2.051 84 E HA -0.237 3.695 4.350 -0.698 0.000 0.192 84 E C 2.130 178.503 176.600 -0.378 0.000 0.991 84 E CA 1.471 57.377 56.400 -0.823 0.000 0.799 84 E CB -0.132 28.910 29.700 -1.096 0.000 0.748 84 E HN 0.552 nan 8.360 nan 0.000 0.449 85 K N 0.607 120.869 120.400 -0.231 0.000 1.991 85 K HA -0.090 3.812 4.320 -0.698 0.000 0.212 85 K C 0.868 177.417 176.600 -0.084 0.000 1.049 85 K CA 1.304 57.511 56.287 -0.133 0.000 0.932 85 K CB -0.229 32.215 32.500 -0.092 0.000 0.717 85 K HN 0.010 nan 8.250 nan 0.000 0.441 89 Q N -0.584 119.164 119.800 -0.087 0.000 2.422 89 Q HA 0.232 4.153 4.340 -0.698 0.000 0.255 89 Q C 2.290 178.242 176.000 -0.080 0.000 0.864 89 Q CA 0.979 56.751 55.803 -0.052 0.000 0.968 89 Q CB 0.097 28.808 28.738 -0.044 0.000 1.130 89 Q HN 0.721 nan 8.270 nan 0.000 0.556 90 G N 0.851 109.523 108.800 -0.213 0.000 2.479 90 G HA2 -0.207 3.334 3.960 -0.698 0.000 0.220 90 G HA3 -0.207 3.334 3.960 -0.698 0.000 0.220 90 G C 0.592 175.383 174.900 -0.181 0.000 1.115 90 G CA 0.818 45.783 45.100 -0.226 0.000 0.757 90 G HN 0.238 nan 8.290 nan 0.000 0.560 91 H N 0.475 119.580 119.070 0.058 0.000 2.523 91 H HA 0.540 4.676 4.556 -0.699 0.000 0.233 91 H C 1.161 176.551 175.328 0.103 0.000 1.568 91 H CA -0.299 55.794 56.048 0.075 0.000 1.555 91 H CB -0.641 29.169 29.762 0.081 0.000 1.644 91 H HN 0.156 nan 8.280 nan 0.000 0.799 92 A N 1.025 124.021 122.820 0.294 0.000 2.498 92 A HA 0.203 4.104 4.320 -0.698 0.000 0.239 92 A C 0.267 178.037 177.584 0.310 0.000 1.068 92 A CA -0.099 52.072 52.037 0.223 0.000 0.766 92 A CB -0.157 18.939 19.000 0.159 0.000 1.003 92 A HN 0.330 nan 8.150 nan 0.000 0.497 93 V N 4.892 124.947 119.914 0.234 0.000 2.368 93 V HA 0.473 4.174 4.120 -0.698 0.000 0.266 93 V C -0.464 175.838 176.094 0.347 0.000 1.045 93 V CA -0.686 61.774 62.300 0.267 0.000 0.899 93 V CB -0.687 31.223 31.823 0.146 0.000 1.006 93 V HN 0.589 nan 8.190 nan 0.000 0.470 94 F N 5.200 125.259 119.950 0.182 0.000 2.553 94 F HA 0.418 4.536 4.527 -0.682 0.000 0.356 94 F C 0.487 176.395 175.800 0.179 0.000 1.142 94 F CA 0.587 58.760 58.000 0.288 0.000 1.322 94 F CB 1.154 40.347 39.000 0.323 0.000 1.126 94 F HN 0.410 nan 8.300 nan 0.000 0.599 95 V N 5.004 125.055 119.914 0.227 0.000 2.697 95 V HA 0.336 4.038 4.120 -0.698 0.000 0.296 95 V C -1.349 174.527 176.094 -0.364 0.000 1.140 95 V CA -0.797 61.488 62.300 -0.024 0.000 0.921 95 V CB 1.338 33.115 31.823 -0.077 0.000 1.036 95 V HN 0.854 nan 8.190 nan 0.000 0.438 96 N N 5.994 124.383 118.700 -0.518 0.000 2.421 96 N HA 0.536 4.857 4.740 -0.698 0.000 0.285 96 N C 0.642 175.888 175.510 -0.439 0.000 1.027 96 N CA 0.022 52.518 53.050 -0.922 0.000 0.918 96 N CB 2.223 40.069 38.487 -1.069 0.000 1.152 96 N HN 0.738 nan 8.380 nan 0.000 0.485 97 A N 2.291 124.880 122.820 -0.386 0.000 2.014 97 A HA -0.105 3.796 4.320 -0.698 0.000 0.218 97 A C 1.800 179.288 177.584 -0.161 0.000 1.163 97 A CA 1.333 53.237 52.037 -0.222 0.000 0.652 97 A CB -0.697 18.203 19.000 -0.166 0.000 0.808 97 A HN 0.859 nan 8.150 nan 0.000 0.449 98 S N -0.543 115.066 115.700 -0.152 0.000 2.660 98 S HA 0.040 4.091 4.470 -0.698 0.000 0.223 98 S C 0.647 175.206 174.600 -0.069 0.000 0.963 98 S CA 0.174 58.323 58.200 -0.086 0.000 0.932 98 S CB -0.567 62.616 63.200 -0.028 0.000 0.775 98 S HN 0.482 nan 8.310 nan 0.000 0.531 99 K N 1.025 121.369 120.400 -0.093 0.000 2.378 99 K HA 0.408 4.309 4.320 -0.698 0.000 0.288 99 K C 1.139 177.708 176.600 -0.052 0.000 1.057 99 K CA 0.760 57.012 56.287 -0.059 0.000 0.971 99 K CB -0.389 32.070 32.500 -0.068 0.000 0.975 99 K HN 0.356 nan 8.250 nan 0.000 0.475 100 G N 4.013 112.795 108.800 -0.031 0.000 2.253 100 G HA2 -0.209 3.333 3.960 -0.698 0.000 0.209 100 G HA3 -0.209 3.333 3.960 -0.698 0.000 0.209 100 G C 0.095 174.976 174.900 -0.031 0.000 0.997 100 G CA -0.220 44.861 45.100 -0.032 0.000 0.640 100 G HN 0.584 nan 8.290 nan 0.000 0.496 101 I N 2.042 122.591 120.570 -0.036 0.000 2.396 101 I HA 0.218 3.970 4.170 -0.698 0.000 0.289 101 I C 0.657 176.773 176.117 -0.001 0.000 1.056 101 I CA -0.452 60.826 61.300 -0.036 0.000 1.365 101 I CB 1.107 39.061 38.000 -0.077 0.000 1.407 101 I HN -0.079 nan 8.210 nan 0.000 0.509 102 D N 6.309 126.717 120.400 0.012 0.000 2.400 102 D HA 0.068 4.290 4.640 -0.698 0.000 0.242 102 D C 0.795 177.127 176.300 0.054 0.000 1.077 102 D CA 0.558 54.574 54.000 0.026 0.000 0.943 102 D CB -0.117 40.695 40.800 0.019 0.000 0.882 102 D HN 0.349 nan 8.370 nan 0.000 0.529 127 P HA 0.088 nan 4.420 nan 0.000 0.255 127 P C 0.203 177.526 177.300 0.038 0.000 1.248 127 P CA 0.178 63.375 63.100 0.162 0.000 0.807 127 P CB -0.023 31.799 31.700 0.203 0.000 1.150 128 H N 0.453 119.539 119.070 0.027 0.000 3.109 128 H HA 0.041 4.188 4.556 -0.682 0.000 0.298 128 H C 1.728 176.604 175.328 -0.753 0.000 1.248 128 H CA -0.117 55.584 56.048 -0.579 0.000 1.204 128 H CB -0.872 28.588 29.762 -0.503 0.000 1.367 128 H HN -0.017 nan 8.280 nan 0.000 0.592 129 V N -2.049 117.504 119.914 -0.602 0.000 2.515 129 V HA -0.192 3.509 4.120 -0.698 0.000 0.250 129 V C 1.946 177.818 176.094 -0.370 0.000 1.058 129 V CA 1.150 62.974 62.300 -0.792 0.000 1.064 129 V CB -0.744 30.688 31.823 -0.652 0.000 0.675 129 V HN 0.754 nan 8.190 nan 0.000 0.461 130 W N 0.611 121.861 121.300 -0.082 0.000 2.611 130 W HA 0.189 4.538 4.660 -0.519 0.000 0.251 130 W C 1.286 177.900 176.519 0.159 0.000 1.265 130 W CA 0.260 57.625 57.345 0.035 0.000 1.295 130 W CB -0.867 28.627 29.460 0.056 0.000 1.129 130 W HN 0.200 nan 8.180 nan 0.000 0.630 131 L N 2.062 122.853 121.223 -0.720 0.000 2.715 131 L HA 0.149 4.071 4.340 -0.698 0.000 0.238 131 L C 0.736 177.555 176.870 -0.085 0.000 1.212 131 L CA 0.158 54.770 54.840 -0.381 0.000 1.017 131 L CB -0.737 40.920 42.059 -0.670 0.000 1.269 131 L HN 0.062 nan 8.230 nan 0.000 0.452 132 S N -0.130 115.550 115.700 -0.033 0.000 2.647 132 S HA 0.402 4.453 4.470 -0.698 0.000 0.300 132 S C -1.777 172.831 174.600 0.015 0.000 1.129 132 S CA -1.359 56.826 58.200 -0.025 0.000 1.029 132 S CB 1.627 64.785 63.200 -0.070 0.000 1.007 132 S HN -0.088 nan 8.310 nan 0.000 0.484 133 P HA -0.066 nan 4.420 nan 0.000 0.225 133 P C 1.407 178.669 177.300 -0.063 0.000 1.148 133 P CA 0.554 63.682 63.100 0.048 0.000 0.779 133 P CB 0.174 31.912 31.700 0.064 0.000 0.780 134 V N 0.291 120.155 119.914 -0.082 0.000 2.283 134 V HA -0.150 3.552 4.120 -0.698 0.000 0.239 134 V C 2.602 178.610 176.094 -0.143 0.000 1.035 134 V CA 1.164 63.396 62.300 -0.112 0.000 1.018 134 V CB -1.135 30.618 31.823 -0.117 0.000 0.658 134 V HN -0.104 nan 8.190 nan 0.000 0.459 135 L N 0.605 121.745 121.223 -0.138 0.000 2.137 135 L HA -0.224 3.697 4.340 -0.698 0.000 0.213 135 L C 2.770 179.525 176.870 -0.192 0.000 1.085 135 L CA 1.757 56.502 54.840 -0.158 0.000 0.760 135 L CB -1.069 40.877 42.059 -0.188 0.000 0.893 135 L HN 0.496 nan 8.230 nan 0.000 0.434 136 A N -0.085 122.608 122.820 -0.211 0.000 1.883 136 A HA -0.280 3.622 4.320 -0.698 0.000 0.217 136 A C 2.242 179.496 177.584 -0.549 0.000 1.186 136 A CA 1.877 53.675 52.037 -0.399 0.000 0.624 136 A CB -0.551 18.189 19.000 -0.433 0.000 0.822 136 A HN 0.515 nan 8.150 nan 0.000 0.444 137 Q N -0.715 118.846 119.800 -0.400 0.000 2.045 137 Q HA -0.278 3.643 4.340 -0.698 0.000 0.206 137 Q C 2.199 178.028 176.000 -0.285 0.000 0.991 137 Q CA 1.873 57.467 55.803 -0.349 0.000 0.851 137 Q CB -0.303 28.294 28.738 -0.235 0.000 0.911 137 Q HN 0.568 nan 8.270 nan 0.000 0.418 138 K N 1.501 121.767 120.400 -0.224 0.000 2.034 138 K HA -0.229 3.672 4.320 -0.698 0.000 0.214 138 K C 1.699 178.182 176.600 -0.195 0.000 1.051 138 K CA 2.044 58.225 56.287 -0.177 0.000 0.931 138 K CB -0.250 32.164 32.500 -0.143 0.000 0.715 138 K HN 0.278 nan 8.250 nan 0.000 0.446 139 E N -0.218 119.843 120.200 -0.231 0.000 2.085 139 E HA -0.170 3.761 4.350 -0.698 0.000 0.194 139 E C 2.018 178.474 176.600 -0.241 0.000 0.994 139 E CA 1.571 57.845 56.400 -0.210 0.000 0.801 139 E CB -0.207 29.397 29.700 -0.160 0.000 0.743 139 E HN 0.125 nan 8.360 nan 0.000 0.453 140 V N 1.897 121.594 119.914 -0.361 0.000 2.392 140 V HA -0.247 3.454 4.120 -0.698 0.000 0.249 140 V C 2.241 178.227 176.094 -0.179 0.000 1.059 140 V CA 1.566 63.696 62.300 -0.284 0.000 1.051 140 V CB -0.413 31.221 31.823 -0.317 0.000 0.658 140 V HN 0.179 nan 8.190 nan 0.000 0.455 141 K N 0.286 120.584 120.400 -0.170 0.000 1.985 141 K HA -0.110 3.791 4.320 -0.698 0.000 0.210 141 K C 1.955 178.488 176.600 -0.112 0.000 1.047 141 K CA 1.321 57.535 56.287 -0.121 0.000 0.932 141 K CB -0.937 31.497 32.500 -0.111 0.000 0.716 141 K HN 0.453 nan 8.250 nan 0.000 0.439 142 N N 1.195 119.822 118.700 -0.121 0.000 2.192 142 N HA -0.160 4.161 4.740 -0.698 0.000 0.188 142 N C 1.984 177.421 175.510 -0.121 0.000 1.013 142 N CA 1.161 54.143 53.050 -0.113 0.000 0.863 142 N CB -0.217 38.194 38.487 -0.125 0.000 0.990 142 N HN 0.270 nan 8.380 nan 0.000 0.430 143 I N 0.729 121.217 120.570 -0.137 0.000 2.339 143 I HA -0.138 3.614 4.170 -0.698 0.000 0.245 143 I C 1.956 177.990 176.117 -0.138 0.000 1.096 143 I CA 0.846 62.058 61.300 -0.146 0.000 1.408 143 I CB -0.629 37.279 38.000 -0.153 0.000 1.092 143 I HN 0.037 nan 8.210 nan 0.000 0.423 144 T N 1.392 115.872 114.554 -0.124 0.000 2.699 144 T HA -0.244 3.687 4.350 -0.698 0.000 0.268 144 T C 2.080 176.733 174.700 -0.079 0.000 1.036 144 T CA 1.480 63.516 62.100 -0.105 0.000 1.147 144 T CB -0.507 68.318 68.868 -0.072 0.000 0.862 144 T HN 0.467 nan 8.240 nan 0.000 0.446 145 A N 1.686 124.465 122.820 -0.069 0.000 1.842 145 A HA -0.255 3.647 4.320 -0.698 0.000 0.217 145 A C 2.345 179.902 177.584 -0.044 0.000 1.206 145 A CA 2.045 54.055 52.037 -0.046 0.000 0.630 145 A CB -1.041 17.930 19.000 -0.048 0.000 0.839 145 A HN 0.394 nan 8.150 nan 0.000 0.447 146 Q N -0.531 119.232 119.800 -0.061 0.000 2.234 146 Q HA -0.104 3.817 4.340 -0.698 0.000 0.206 146 Q C 1.913 177.870 176.000 -0.072 0.000 0.980 146 Q CA 1.289 57.060 55.803 -0.053 0.000 0.869 146 Q CB -0.324 28.380 28.738 -0.058 0.000 0.912 146 Q HN 0.717 nan 8.270 nan 0.000 0.436 147 I N -0.371 120.122 120.570 -0.128 0.000 2.202 147 I HA -0.187 3.564 4.170 -0.698 0.000 0.242 147 I C 2.239 178.283 176.117 -0.122 0.000 1.091 147 I CA 1.234 62.397 61.300 -0.229 0.000 1.368 147 I CB -1.552 36.188 38.000 -0.433 0.000 1.058 147 I HN 0.192 nan 8.210 nan 0.000 0.410 148 V N -0.502 119.408 119.914 -0.006 0.000 2.407 148 V HA -0.215 3.486 4.120 -0.698 0.000 0.248 148 V C 2.555 178.707 176.094 0.097 0.000 1.055 148 V CA 1.604 63.990 62.300 0.143 0.000 1.049 148 V CB -0.822 31.070 31.823 0.115 0.000 0.662 148 V HN 0.152 nan 8.190 nan 0.000 0.455 149 K N 0.592 121.017 120.400 0.042 0.000 1.973 149 K HA -0.171 3.730 4.320 -0.698 0.000 0.212 149 K C 2.394 179.022 176.600 0.047 0.000 1.047 149 K CA 2.189 58.498 56.287 0.036 0.000 0.937 149 K CB -0.833 31.677 32.500 0.017 0.000 0.721 149 K HN 0.592 nan 8.250 nan 0.000 0.440 150 Q N 0.816 120.637 119.800 0.034 0.000 2.173 150 Q HA -0.173 3.749 4.340 -0.698 0.000 0.208 150 Q C -0.128 175.918 176.000 0.076 0.000 0.989 150 Q CA 1.916 57.745 55.803 0.043 0.000 0.872 150 Q CB -0.019 28.730 28.738 0.019 0.000 0.909 150 Q HN 0.241 nan 8.270 nan 0.000 0.420 151 D N -1.079 119.395 120.400 0.123 0.000 2.613 151 D HA 0.135 4.357 4.640 -0.698 0.000 0.312 151 D C -2.036 174.383 176.300 0.199 0.000 1.202 151 D CA -1.718 52.394 54.000 0.188 0.000 0.825 151 D CB 0.869 41.858 40.800 0.315 0.000 1.113 151 D HN 0.151 nan 8.370 nan 0.000 0.502 152 P HA -0.132 nan 4.420 nan 0.000 0.222 152 P C 0.774 178.106 177.300 0.054 0.000 1.142 152 P CA 0.698 63.849 63.100 0.086 0.000 0.788 152 P CB 0.721 32.455 31.700 0.056 0.000 0.767 153 D N 0.573 120.997 120.400 0.040 0.000 2.097 153 D HA -0.098 4.123 4.640 -0.698 0.000 0.197 153 D C 1.346 177.615 176.300 -0.050 0.000 0.984 153 D CA 1.108 55.106 54.000 -0.004 0.000 0.826 153 D CB -0.906 39.889 40.800 -0.009 0.000 0.973 153 D HN 0.382 nan 8.370 nan 0.000 0.460 154 N N 0.940 119.577 118.700 -0.106 0.000 2.421 154 N HA -0.050 4.271 4.740 -0.698 0.000 0.201 154 N C 1.558 176.910 175.510 -0.264 0.000 1.198 154 N CA -0.224 52.651 53.050 -0.292 0.000 0.838 154 N CB 0.490 38.603 38.487 -0.623 0.000 1.011 154 N HN 0.000 nan 8.380 nan 0.000 0.463 155 K N 2.053 122.424 120.400 -0.049 0.000 2.049 155 K HA -0.265 3.636 4.320 -0.698 0.000 0.219 155 K C 1.157 177.774 176.600 0.029 0.000 1.056 155 K CA 1.858 58.173 56.287 0.047 0.000 0.946 155 K CB 0.017 32.545 32.500 0.047 0.000 0.723 155 K HN 0.148 nan 8.250 nan 0.000 0.453 156 E N -0.561 119.642 120.200 0.005 0.000 2.085 156 E HA -0.178 3.753 4.350 -0.698 0.000 0.194 156 E C 1.816 178.436 176.600 0.034 0.000 0.994 156 E CA 1.289 57.700 56.400 0.018 0.000 0.801 156 E CB -0.505 29.204 29.700 0.014 0.000 0.743 156 E HN 0.406 nan 8.360 nan 0.000 0.453 157 Y N 0.180 120.386 120.300 -0.157 0.000 2.036 157 Y HA -0.321 3.811 4.550 -0.696 0.000 0.273 157 Y C 1.936 177.792 175.900 -0.073 0.000 1.135 157 Y CA 1.877 59.873 58.100 -0.174 0.000 1.106 157 Y CB -0.872 37.388 38.460 -0.334 0.000 0.976 157 Y HN 0.153 nan 8.280 nan 0.000 0.483 158 Y N -0.180 120.124 120.300 0.007 0.000 2.151 158 Y HA -0.326 3.812 4.550 -0.687 0.000 0.284 158 Y C 2.587 178.415 175.900 -0.121 0.000 1.166 158 Y CA 1.055 59.088 58.100 -0.111 0.000 1.163 158 Y CB -0.356 38.100 38.460 -0.008 0.000 0.974 158 Y HN 0.199 nan 8.280 nan 0.000 0.511 159 E N 0.928 121.181 120.200 0.088 0.000 2.051 159 E HA -0.201 3.730 4.350 -0.698 0.000 0.192 159 E C 2.092 178.681 176.600 -0.018 0.000 0.991 159 E CA 1.331 57.749 56.400 0.030 0.000 0.799 159 E CB -0.178 29.540 29.700 0.030 0.000 0.748 159 E HN 0.279 nan 8.360 nan 0.000 0.449 160 K N 0.180 120.554 120.400 -0.043 0.000 1.987 160 K HA -0.238 3.664 4.320 -0.698 0.000 0.216 160 K C 1.784 178.332 176.600 -0.086 0.000 1.051 160 K CA 1.858 58.109 56.287 -0.060 0.000 0.942 160 K CB -0.303 32.158 32.500 -0.065 0.000 0.722 160 K HN 0.090 nan 8.250 nan 0.000 0.444 161 N N 0.814 119.411 118.700 -0.171 0.000 2.061 161 N HA -0.187 4.134 4.740 -0.698 0.000 0.193 161 N C 1.927 177.399 175.510 -0.064 0.000 1.030 161 N CA 1.558 54.512 53.050 -0.160 0.000 0.856 161 N CB -0.861 37.458 38.487 -0.280 0.000 1.023 161 N HN 0.255 nan 8.380 nan 0.000 0.424 162 S N 0.766 116.434 115.700 -0.053 0.000 2.365 162 S HA -0.139 3.913 4.470 -0.698 0.000 0.225 162 S C 1.743 176.344 174.600 0.001 0.000 1.039 162 S CA 1.310 59.501 58.200 -0.016 0.000 1.033 162 S CB -0.038 63.144 63.200 -0.030 0.000 0.887 162 S HN 0.292 nan 8.310 nan 0.000 0.447 163 K N 0.366 120.757 120.400 -0.016 0.000 2.057 163 K HA -0.103 3.799 4.320 -0.698 0.000 0.207 163 K C 2.208 178.807 176.600 -0.003 0.000 1.049 163 K CA 1.662 57.938 56.287 -0.018 0.000 0.931 163 K CB -0.253 32.236 32.500 -0.019 0.000 0.714 163 K HN 0.523 nan 8.250 nan 0.000 0.440 164 E N -0.333 119.874 120.200 0.012 0.000 2.204 164 E HA -0.201 3.730 4.350 -0.698 0.000 0.195 164 E C 1.712 178.366 176.600 0.091 0.000 0.990 164 E CA 1.031 57.452 56.400 0.034 0.000 0.821 164 E CB -0.048 29.666 29.700 0.023 0.000 0.750 164 E HN 0.382 nan 8.360 nan 0.000 0.477 165 Y N 0.523 120.789 120.300 -0.058 0.000 2.243 165 Y HA -0.143 3.976 4.550 -0.717 0.000 0.293 165 Y C 2.006 177.865 175.900 -0.068 0.000 1.124 165 Y CA 0.427 58.495 58.100 -0.054 0.000 1.159 165 Y CB 0.268 38.681 38.460 -0.079 0.000 1.008 165 Y HN -0.031 nan 8.280 nan 0.000 0.527 166 I N 0.802 121.299 120.570 -0.122 0.000 2.335 166 I HA -0.329 3.422 4.170 -0.698 0.000 0.251 166 I C 2.584 178.611 176.117 -0.151 0.000 1.129 166 I CA 1.462 62.641 61.300 -0.202 0.000 1.402 166 I CB -1.957 35.966 38.000 -0.127 0.000 1.069 166 I HN 0.356 nan 8.210 nan 0.000 0.424 167 A N 1.482 124.254 122.820 -0.080 0.000 1.835 167 A HA -0.196 3.705 4.320 -0.698 0.000 0.215 167 A C 2.332 179.885 177.584 -0.052 0.000 1.199 167 A CA 1.484 53.493 52.037 -0.047 0.000 0.615 167 A CB -0.498 18.495 19.000 -0.013 0.000 0.838 167 A HN 0.269 nan 8.150 nan 0.000 0.444 168 K N -0.107 120.269 120.400 -0.040 0.000 2.059 168 K HA -0.188 3.714 4.320 -0.698 0.000 0.212 168 K C 1.956 178.516 176.600 -0.067 0.000 1.050 168 K CA 1.601 57.877 56.287 -0.018 0.000 0.927 168 K CB -0.886 31.641 32.500 0.044 0.000 0.714 168 K HN 0.527 nan 8.250 nan 0.000 0.447 169 L N 1.146 122.244 121.223 -0.209 0.000 2.079 169 L HA -0.232 3.690 4.340 -0.698 0.000 0.210 169 L C 2.703 179.527 176.870 -0.077 0.000 1.081 169 L CA 1.391 56.118 54.840 -0.189 0.000 0.752 169 L CB -0.352 41.474 42.059 -0.389 0.000 0.896 169 L HN 0.277 nan 8.230 nan 0.000 0.433 170 Q N -0.608 119.146 119.800 -0.077 0.000 2.123 170 Q HA -0.168 3.753 4.340 -0.698 0.000 0.199 170 Q C 1.784 177.788 176.000 0.008 0.000 0.966 170 Q CA 1.153 56.938 55.803 -0.029 0.000 0.845 170 Q CB 0.043 28.759 28.738 -0.037 0.000 0.907 170 Q HN 0.457 nan 8.270 nan 0.000 0.439 171 D N 0.756 121.159 120.400 0.006 0.000 2.117 171 D HA -0.164 4.057 4.640 -0.698 0.000 0.197 171 D C 1.868 178.195 176.300 0.046 0.000 0.987 171 D CA 0.789 54.803 54.000 0.024 0.000 0.829 171 D CB -0.153 40.660 40.800 0.022 0.000 0.961 171 D HN 0.142 nan 8.370 nan 0.000 0.460 172 L N 1.326 122.583 121.223 0.058 0.000 2.046 172 L HA -0.178 3.744 4.340 -0.698 0.000 0.208 172 L C 1.710 178.667 176.870 0.145 0.000 1.077 172 L CA 1.981 56.885 54.840 0.106 0.000 0.747 172 L CB -0.748 41.382 42.059 0.120 0.000 0.896 172 L HN -0.112 nan 8.230 nan 0.000 0.432 173 D N -0.733 119.734 120.400 0.113 0.000 2.178 173 D HA -0.294 3.927 4.640 -0.698 0.000 0.201 173 D C 2.239 178.636 176.300 0.162 0.000 0.980 173 D CA 1.532 55.628 54.000 0.161 0.000 0.842 173 D CB -0.097 40.777 40.800 0.122 0.000 0.948 173 D HN 0.458 nan 8.370 nan 0.000 0.472 174 K N -0.047 120.413 120.400 0.100 0.000 2.032 174 K HA -0.160 3.742 4.320 -0.698 0.000 0.209 174 K C 2.132 178.762 176.600 0.048 0.000 1.048 174 K CA 1.212 57.541 56.287 0.071 0.000 0.927 174 K CB -0.268 32.258 32.500 0.042 0.000 0.712 174 K HN 0.204 nan 8.250 nan 0.000 0.441 175 L N -0.103 121.145 121.223 0.041 0.000 1.956 175 L HA -0.257 3.664 4.340 -0.698 0.000 0.216 175 L C 2.466 179.281 176.870 -0.091 0.000 1.073 175 L CA 1.831 56.657 54.840 -0.023 0.000 0.762 175 L CB -0.747 41.297 42.059 -0.025 0.000 0.889 175 L HN 0.240 nan 8.230 nan 0.000 0.433 176 Y N -0.467 119.674 120.300 -0.264 0.000 2.165 176 Y HA -0.279 3.856 4.550 -0.692 0.000 0.286 176 Y C 2.840 178.394 175.900 -0.578 0.000 1.155 176 Y CA 1.656 59.414 58.100 -0.569 0.000 1.164 176 Y CB -0.297 37.546 38.460 -1.030 0.000 0.978 176 Y HN 0.080 nan 8.280 nan 0.000 0.513 177 R N -0.608 119.829 120.500 -0.105 0.000 2.189 177 R HA -0.105 3.817 4.340 -0.698 0.000 0.218 177 R C 1.632 177.956 176.300 0.040 0.000 1.074 177 R CA 1.612 57.773 56.100 0.103 0.000 0.991 177 R CB -0.100 30.344 30.300 0.241 0.000 0.883 177 R HN 0.259 nan 8.270 nan 0.000 0.457 178 T N -0.869 113.677 114.554 -0.014 0.000 2.901 178 T HA -0.023 3.908 4.350 -0.698 0.000 0.252 178 T C 1.626 176.297 174.700 -0.048 0.000 1.035 178 T CA 1.425 63.513 62.100 -0.019 0.000 1.142 178 T CB -0.110 68.743 68.868 -0.026 0.000 0.869 178 T HN 0.220 nan 8.240 nan 0.000 0.442 179 T N 2.206 116.698 114.554 -0.105 0.000 2.833 179 T HA -0.000 3.931 4.350 -0.698 0.000 0.269 179 T C 2.315 176.960 174.700 -0.092 0.000 1.054 179 T CA 1.099 63.123 62.100 -0.126 0.000 1.135 179 T CB -0.424 68.310 68.868 -0.223 0.000 0.869 179 T HN 0.397 nan 8.240 nan 0.000 0.466 180 A N 1.257 124.029 122.820 -0.081 0.000 1.969 180 A HA -0.022 3.880 4.320 -0.698 0.000 0.218 180 A C 2.212 179.813 177.584 0.029 0.000 1.169 180 A CA 1.512 53.545 52.037 -0.007 0.000 0.635 180 A CB -0.386 18.651 19.000 0.060 0.000 0.810 180 A HN 0.449 nan 8.150 nan 0.000 0.445 181 K N -0.423 119.992 120.400 0.024 0.000 2.103 181 K HA -0.109 3.793 4.320 -0.698 0.000 0.204 181 K C 1.835 178.443 176.600 0.015 0.000 1.052 181 K CA 1.518 57.823 56.287 0.029 0.000 0.945 181 K CB -0.058 32.459 32.500 0.029 0.000 0.722 181 K HN 0.209 nan 8.250 nan 0.000 0.443 182 K N 0.617 121.016 120.400 -0.002 0.000 2.487 182 K HA 0.123 4.024 4.320 -0.698 0.000 0.192 182 K C -0.497 176.100 176.600 -0.004 0.000 1.027 182 K CA 0.189 56.473 56.287 -0.006 0.000 1.054 182 K CB 0.289 32.778 32.500 -0.019 0.000 0.824 182 K HN 0.213 nan 8.250 nan 0.000 0.510 183 A N 1.391 124.211 122.820 -0.000 0.000 2.290 183 A HA 0.266 4.167 4.320 -0.698 0.000 0.310 183 A C 0.333 177.933 177.584 0.026 0.000 1.202 183 A CA -0.585 51.458 52.037 0.008 0.000 0.837 183 A CB 0.445 19.447 19.000 0.003 0.000 1.139 183 A HN 0.422 nan 8.150 nan 0.000 0.509 184 E N 2.105 122.322 120.200 0.029 0.000 2.498 184 E HA 0.041 3.972 4.350 -0.698 0.000 0.203 184 E C 0.646 177.274 176.600 0.047 0.000 1.013 184 E CA -0.186 56.234 56.400 0.034 0.000 0.927 184 E CB 0.215 29.930 29.700 0.026 0.000 1.012 184 E HN 0.517 nan 8.360 nan 0.000 0.482 185 K N 1.765 122.199 120.400 0.057 0.000 2.021 185 K HA -0.025 3.877 4.320 -0.698 0.000 0.205 185 K C 0.597 177.252 176.600 0.092 0.000 1.047 185 K CA 0.857 57.191 56.287 0.078 0.000 0.943 185 K CB 0.032 32.588 32.500 0.093 0.000 0.725 185 K HN -0.079 nan 8.250 nan 0.000 0.439 186 K N 0.752 121.214 120.400 0.104 0.000 3.349 186 K HA -0.192 3.709 4.320 -0.698 0.000 0.310 186 K C -0.432 176.259 176.600 0.151 0.000 1.267 186 K CA 1.480 57.841 56.287 0.123 0.000 0.920 186 K CB -1.117 31.436 32.500 0.088 0.000 1.240 186 K HN 0.690 nan 8.250 nan 0.000 0.453 187 E N -0.130 120.178 120.200 0.180 0.000 2.352 187 E HA 0.495 4.427 4.350 -0.698 0.000 0.280 187 E C -0.938 175.817 176.600 0.257 0.000 0.930 187 E CA -1.065 55.418 56.400 0.139 0.000 0.765 187 E CB 1.273 30.986 29.700 0.021 0.000 1.219 187 E HN 0.024 nan 8.360 nan 0.000 0.434 188 F N 0.693 120.667 119.950 0.038 0.000 2.573 188 F HA 0.589 4.696 4.527 -0.700 0.000 0.316 188 F C -0.919 174.938 175.800 0.096 0.000 1.148 188 F CA -1.418 56.638 58.000 0.093 0.000 0.940 188 F CB 0.717 39.731 39.000 0.023 0.000 1.214 188 F HN 0.363 nan 8.300 nan 0.000 0.448 189 I N 3.279 123.972 120.570 0.205 0.000 2.575 189 I HA 0.462 4.213 4.170 -0.698 0.000 0.285 189 I C 0.537 176.749 176.117 0.158 0.000 1.085 189 I CA 0.032 61.374 61.300 0.069 0.000 1.403 189 I CB 1.823 39.858 38.000 0.057 0.000 1.409 189 I HN 0.977 nan 8.210 nan 0.000 0.557 190 T N 1.549 116.114 114.554 0.019 0.000 2.716 190 T HA 0.377 4.309 4.350 -0.698 0.000 0.286 190 T C -0.025 174.591 174.700 -0.141 0.000 1.052 190 T CA -0.595 61.536 62.100 0.053 0.000 1.024 190 T CB 1.847 70.860 68.868 0.241 0.000 1.349 190 T HN 0.602 nan 8.240 nan 0.000 0.525 191 Q N -0.355 119.316 119.800 -0.215 0.000 2.431 191 Q HA 0.271 4.192 4.340 -0.698 0.000 0.244 191 Q C 1.017 177.009 176.000 -0.012 0.000 0.880 191 Q CA 0.231 55.854 55.803 -0.300 0.000 0.954 191 Q CB -0.443 27.873 28.738 -0.702 0.000 1.105 191 Q HN 0.948 nan 8.270 nan 0.000 0.558 192 H N -1.761 117.273 119.070 -0.061 0.000 3.348 192 H HA 0.650 4.787 4.556 -0.698 0.000 0.199 192 H C -0.191 175.140 175.328 0.007 0.000 1.596 192 H CA -0.521 55.536 56.048 0.015 0.000 1.703 192 H CB 0.832 30.655 29.762 0.101 0.000 1.296 192 H HN 0.002 nan 8.280 nan 0.000 0.970 193 T N -1.754 112.789 114.554 -0.019 0.000 4.310 193 T HA 0.213 4.145 4.350 -0.698 0.000 0.322 193 T C 0.709 175.259 174.700 -0.251 0.000 0.881 193 T CA 0.204 62.230 62.100 -0.123 0.000 0.886 193 T CB -0.595 68.221 68.868 -0.087 0.000 1.081 193 T HN 0.739 nan 8.240 nan 0.000 0.546 194 A N 0.054 122.622 122.820 -0.419 0.000 2.235 194 A HA 0.374 4.275 4.320 -0.698 0.000 0.208 194 A C 0.824 177.975 177.584 -0.722 0.000 1.172 194 A CA 0.477 52.018 52.037 -0.827 0.000 0.786 194 A CB -0.696 17.787 19.000 -0.862 0.000 0.804 194 A HN 0.565 nan 8.150 nan 0.000 0.479 195 F N -0.573 119.220 119.950 -0.262 0.000 2.660 195 F HA 0.245 4.363 4.527 -0.682 0.000 0.297 195 F C 2.044 177.836 175.800 -0.014 0.000 1.132 195 F CA 0.070 58.020 58.000 -0.083 0.000 1.372 195 F CB -0.013 39.001 39.000 0.023 0.000 1.003 195 F HN 0.254 nan 8.300 nan 0.000 0.524 196 G N -0.413 108.367 108.800 -0.033 0.000 2.450 196 G HA2 -0.299 3.243 3.960 -0.698 0.000 0.220 196 G HA3 -0.299 3.243 3.960 -0.698 0.000 0.220 196 G C 1.246 176.053 174.900 -0.154 0.000 1.130 196 G CA 0.973 45.999 45.100 -0.123 0.000 0.760 196 G HN 0.400 nan 8.290 nan 0.000 0.557 197 Y N -0.811 119.449 120.300 -0.067 0.000 2.517 197 Y HA 0.240 4.385 4.550 -0.677 0.000 0.281 197 Y C 2.327 178.196 175.900 -0.051 0.000 1.125 197 Y CA 0.095 58.150 58.100 -0.075 0.000 1.283 197 Y CB 0.059 38.449 38.460 -0.117 0.000 1.042 197 Y HN 0.202 nan 8.280 nan 0.000 0.547 198 L N 0.045 121.373 121.223 0.175 0.000 2.109 198 L HA 0.033 3.954 4.340 -0.698 0.000 0.207 198 L C 2.235 179.271 176.870 0.276 0.000 1.086 198 L CA 1.703 56.666 54.840 0.206 0.000 0.760 198 L CB -0.867 41.375 42.059 0.305 0.000 0.910 198 L HN 0.085 nan 8.230 nan 0.000 0.437 199 A N -0.088 122.906 122.820 0.290 0.000 1.832 199 A HA -0.255 3.647 4.320 -0.698 0.000 0.214 199 A C 2.424 180.093 177.584 0.143 0.000 1.200 199 A CA 1.906 54.128 52.037 0.309 0.000 0.610 199 A CB -0.769 18.373 19.000 0.237 0.000 0.842 199 A HN 0.459 nan 8.150 nan 0.000 0.444 200 K N -0.651 119.767 120.400 0.030 0.000 2.127 200 K HA -0.233 3.669 4.320 -0.698 0.000 0.208 200 K C 1.808 178.353 176.600 -0.092 0.000 1.047 200 K CA 1.790 58.055 56.287 -0.037 0.000 0.927 200 K CB -0.111 32.339 32.500 -0.083 0.000 0.716 200 K HN 0.369 nan 8.250 nan 0.000 0.450 201 E N -0.342 119.741 120.200 -0.196 0.000 2.265 201 E HA -0.146 3.786 4.350 -0.698 0.000 0.196 201 E C 0.084 176.263 176.600 -0.702 0.000 0.996 201 E CA 1.056 57.149 56.400 -0.511 0.000 0.832 201 E CB 0.153 29.364 29.700 -0.813 0.000 0.756 201 E HN 0.450 nan 8.360 nan 0.000 0.491 202 Y N -0.800 119.537 120.300 0.062 0.000 2.577 202 Y HA 0.364 4.494 4.550 -0.701 0.000 0.307 202 Y C 0.958 176.904 175.900 0.078 0.000 0.940 202 Y CA -0.419 57.726 58.100 0.074 0.000 1.132 202 Y CB 0.755 39.280 38.460 0.109 0.000 1.184 202 Y HN -0.070 nan 8.280 nan 0.000 0.611 203 G N 1.656 110.531 108.800 0.124 0.000 2.424 203 G HA2 -0.286 3.255 3.960 -0.698 0.000 0.290 203 G HA3 -0.286 3.255 3.960 -0.698 0.000 0.290 203 G C -0.256 174.726 174.900 0.136 0.000 0.912 203 G CA 0.499 45.660 45.100 0.100 0.000 1.142 203 G HN 0.446 nan 8.290 nan 0.000 0.501 204 L N -0.724 120.607 121.223 0.180 0.000 2.333 204 L HA 0.640 4.561 4.340 -0.698 0.000 0.269 204 L C 0.241 177.192 176.870 0.134 0.000 1.010 204 L CA -1.240 53.743 54.840 0.237 0.000 0.818 204 L CB 1.893 44.214 42.059 0.438 0.000 1.306 204 L HN -0.093 nan 8.230 nan 0.000 0.430 205 K N 2.739 123.164 120.400 0.042 0.000 2.339 205 K HA 0.229 4.131 4.320 -0.698 0.000 0.264 205 K C -0.953 175.330 176.600 -0.528 0.000 0.986 205 K CA -0.337 55.859 56.287 -0.150 0.000 0.866 205 K CB 1.621 34.064 32.500 -0.094 0.000 1.103 205 K HN 0.554 nan 8.250 nan 0.000 0.441 206 Q N 3.975 123.402 119.800 -0.622 0.000 2.406 206 Q HA 0.171 4.093 4.340 -0.698 0.000 0.242 206 Q C -0.979 174.732 176.000 -0.482 0.000 1.036 206 Q CA -0.317 54.923 55.803 -0.938 0.000 0.904 206 Q CB 0.974 29.347 28.738 -0.608 0.000 1.244 206 Q HN 0.315 nan 8.270 nan 0.000 0.478 207 V N 7.734 127.394 119.914 -0.423 0.000 2.320 207 V HA 0.478 4.180 4.120 -0.698 0.000 0.265 207 V C -2.349 173.599 176.094 -0.243 0.000 1.048 207 V CA -2.089 60.048 62.300 -0.271 0.000 0.865 207 V CB 1.119 32.816 31.823 -0.211 0.000 1.043 207 V HN 0.727 nan 8.190 nan 0.000 0.474 208 P HA 0.380 nan 4.420 nan 0.000 0.276 208 P C -0.896 176.285 177.300 -0.198 0.000 1.252 208 P CA -0.333 62.673 63.100 -0.156 0.000 0.802 208 P CB 1.581 33.216 31.700 -0.109 0.000 1.035 209 I N -0.323 120.148 120.570 -0.165 0.000 2.910 209 I HA 0.401 4.153 4.170 -0.698 0.000 0.310 209 I C 1.280 177.334 176.117 -0.104 0.000 1.043 209 I CA -1.319 59.880 61.300 -0.168 0.000 1.053 209 I CB 0.834 38.744 38.000 -0.151 0.000 1.242 209 I HN 0.431 nan 8.210 nan 0.000 0.452 210 A N 2.751 125.518 122.820 -0.087 0.000 2.845 210 A HA 0.205 4.106 4.320 -0.698 0.000 0.232 210 A C 1.222 178.793 177.584 -0.023 0.000 1.378 210 A CA 0.644 52.652 52.037 -0.048 0.000 1.130 210 A CB -1.236 17.742 19.000 -0.036 0.000 1.412 210 A HN 0.957 nan 8.150 nan 0.000 0.673 211 G N -0.902 107.895 108.800 -0.005 0.000 2.662 211 G HA2 0.370 3.912 3.960 -0.698 0.000 0.285 211 G HA3 0.370 3.912 3.960 -0.698 0.000 0.285 211 G C -0.543 174.375 174.900 0.030 0.000 0.672 211 G CA 0.247 45.355 45.100 0.015 0.000 2.098 211 G HN 0.511 nan 8.290 nan 0.000 0.538 212 L N 2.296 123.539 121.223 0.033 0.000 2.377 212 L HA 0.640 4.561 4.340 -0.698 0.000 0.270 212 L C -0.183 176.766 176.870 0.132 0.000 0.991 212 L CA -0.707 54.177 54.840 0.074 0.000 0.851 212 L CB 1.732 43.795 42.059 0.006 0.000 1.218 212 L HN 0.235 nan 8.230 nan 0.000 0.420 213 S N 5.448 121.266 115.700 0.196 0.000 2.566 213 S HA 0.739 4.790 4.470 -0.698 0.000 0.298 213 S C -2.114 172.644 174.600 0.264 0.000 1.083 213 S CA -1.352 56.978 58.200 0.218 0.000 0.978 213 S CB 1.781 65.050 63.200 0.117 0.000 1.073 213 S HN 0.555 nan 8.310 nan 0.000 0.491 214 P HA 0.101 nan 4.420 nan 0.000 0.236 214 P C 0.073 177.319 177.300 -0.091 0.000 1.177 214 P CA 0.564 63.602 63.100 -0.102 0.000 0.773 214 P CB 0.243 31.920 31.700 -0.038 0.000 0.878 215 D N 0.172 120.571 120.400 -0.001 0.000 2.278 215 D HA 0.000 4.221 4.640 -0.698 0.000 0.228 215 D C 0.582 176.879 176.300 -0.006 0.000 1.020 215 D CA 1.134 55.131 54.000 -0.006 0.000 0.922 215 D CB -0.323 40.489 40.800 0.020 0.000 1.051 215 D HN 0.256 nan 8.370 nan 0.000 0.452 216 Q N 1.683 121.492 119.800 0.016 0.000 2.256 216 Q HA 0.305 4.227 4.340 -0.698 0.000 0.257 216 Q C -0.249 175.766 176.000 0.024 0.000 0.936 216 Q CA -0.596 55.215 55.803 0.015 0.000 0.903 216 Q CB 0.933 29.684 28.738 0.020 0.000 1.263 216 Q HN 0.169 nan 8.270 nan 0.000 0.440 217 E N 3.077 123.286 120.200 0.015 0.000 2.422 217 E HA 0.172 4.103 4.350 -0.698 0.000 0.260 217 E C -1.719 174.902 176.600 0.035 0.000 1.108 217 E CA -1.450 54.964 56.400 0.024 0.000 0.943 217 E CB -0.355 29.352 29.700 0.012 0.000 0.961 217 E HN 0.431 nan 8.360 nan 0.000 0.443 218 P HA -0.065 nan 4.420 nan 0.000 0.271 218 P C -0.225 177.092 177.300 0.029 0.000 1.233 218 P CA -0.286 62.838 63.100 0.041 0.000 0.789 218 P CB 0.739 32.467 31.700 0.047 0.000 0.951 219 S N -0.253 115.462 115.700 0.025 0.000 2.603 219 S HA 0.343 4.394 4.470 -0.698 0.000 0.268 219 S C 1.530 176.142 174.600 0.020 0.000 1.317 219 S CA -0.060 58.152 58.200 0.020 0.000 1.012 219 S CB 0.576 63.787 63.200 0.017 0.000 0.926 219 S HN 0.567 nan 8.310 nan 0.000 0.539 220 A N 2.089 124.919 122.820 0.017 0.000 1.948 220 A HA 0.063 3.964 4.320 -0.698 0.000 0.220 220 A C 2.378 179.973 177.584 0.018 0.000 1.177 220 A CA 2.026 54.073 52.037 0.017 0.000 0.636 220 A CB -1.671 17.337 19.000 0.014 0.000 0.815 220 A HN 1.372 nan 8.150 nan 0.000 0.449 221 A N -0.881 121.949 122.820 0.016 0.000 1.898 221 A HA -0.001 3.900 4.320 -0.698 0.000 0.216 221 A C 2.462 180.057 177.584 0.018 0.000 1.181 221 A CA 1.943 53.990 52.037 0.016 0.000 0.620 221 A CB -0.768 18.240 19.000 0.013 0.000 0.819 221 A HN 0.454 nan 8.150 nan 0.000 0.442 222 S N -0.377 115.333 115.700 0.017 0.000 2.345 222 S HA -0.123 3.929 4.470 -0.698 0.000 0.220 222 S C 1.893 176.507 174.600 0.022 0.000 1.031 222 S CA 1.338 59.548 58.200 0.015 0.000 0.996 222 S CB -0.538 62.670 63.200 0.014 0.000 0.882 222 S HN 0.497 nan 8.310 nan 0.000 0.445 223 L N 2.115 123.354 121.223 0.027 0.000 2.051 223 L HA -0.149 3.772 4.340 -0.698 0.000 0.214 223 L C 2.251 179.143 176.870 0.037 0.000 1.076 223 L CA 2.053 56.913 54.840 0.034 0.000 0.758 223 L CB -0.860 41.218 42.059 0.031 0.000 0.890 223 L HN 0.274 nan 8.230 nan 0.000 0.433 224 A N -1.273 121.566 122.820 0.033 0.000 2.015 224 A HA -0.185 3.716 4.320 -0.698 0.000 0.219 224 A C 2.296 179.907 177.584 0.045 0.000 1.163 224 A CA 1.660 53.718 52.037 0.035 0.000 0.646 224 A CB -0.470 18.547 19.000 0.028 0.000 0.806 224 A HN 0.438 nan 8.150 nan 0.000 0.448 225 K N -0.298 120.128 120.400 0.043 0.000 2.031 225 K HA 0.006 3.907 4.320 -0.698 0.000 0.205 225 K C 1.763 178.412 176.600 0.080 0.000 1.049 225 K CA 1.289 57.607 56.287 0.053 0.000 0.939 225 K CB -0.531 31.986 32.500 0.028 0.000 0.717 225 K HN 0.316 nan 8.250 nan 0.000 0.438 226 L N 1.210 122.468 121.223 0.059 0.000 2.083 226 L HA -0.079 3.842 4.340 -0.698 0.000 0.209 226 L C 2.082 179.031 176.870 0.132 0.000 1.083 226 L CA 1.871 56.758 54.840 0.078 0.000 0.752 226 L CB -0.530 41.553 42.059 0.040 0.000 0.899 226 L HN 0.174 nan 8.230 nan 0.000 0.433 227 K N -1.213 119.243 120.400 0.093 0.000 2.044 227 K HA -0.245 3.656 4.320 -0.698 0.000 0.210 227 K C 2.192 178.848 176.600 0.094 0.000 1.049 227 K CA 2.095 58.431 56.287 0.083 0.000 0.927 227 K CB -0.480 32.053 32.500 0.056 0.000 0.713 227 K HN 0.499 nan 8.250 nan 0.000 0.443 228 T N -1.185 113.427 114.554 0.098 0.000 2.867 228 T HA -0.177 3.755 4.350 -0.698 0.000 0.268 228 T C 1.684 176.449 174.700 0.109 0.000 1.057 228 T CA 1.047 63.196 62.100 0.082 0.000 1.136 228 T CB -0.381 68.528 68.868 0.069 0.000 0.874 228 T HN 0.433 nan 8.240 nan 0.000 0.466 229 Y N 1.128 121.467 120.300 0.064 0.000 2.421 229 Y HA 0.235 4.367 4.550 -0.697 0.000 0.292 229 Y C 2.348 178.354 175.900 0.178 0.000 1.136 229 Y CA 0.887 59.069 58.100 0.136 0.000 1.255 229 Y CB -0.333 38.195 38.460 0.113 0.000 0.991 229 Y HN 0.328 nan 8.280 nan 0.000 0.552 230 A N -0.720 122.230 122.820 0.217 0.000 2.178 230 A HA 0.027 3.928 4.320 -0.698 0.000 0.211 230 A C 1.992 179.608 177.584 0.053 0.000 1.157 230 A CA 0.554 52.681 52.037 0.150 0.000 0.780 230 A CB -0.220 18.860 19.000 0.135 0.000 0.828 230 A HN 0.421 nan 8.150 nan 0.000 0.476 231 K N 0.129 120.537 120.400 0.013 0.000 2.186 231 K HA -0.074 3.827 4.320 -0.698 0.000 0.202 231 K C 1.651 178.195 176.600 -0.093 0.000 1.052 231 K CA 1.337 57.608 56.287 -0.027 0.000 0.965 231 K CB 0.065 32.553 32.500 -0.019 0.000 0.746 231 K HN 0.785 nan 8.250 nan 0.000 0.457 232 E N -0.528 119.556 120.200 -0.194 0.000 2.481 232 E HA -0.030 3.902 4.350 -0.698 0.000 0.198 232 E C 0.721 176.993 176.600 -0.545 0.000 1.027 232 E CA 0.319 56.506 56.400 -0.354 0.000 0.900 232 E CB 0.316 29.747 29.700 -0.447 0.000 0.993 232 E HN 0.302 nan 8.360 nan 0.000 0.482 233 H N 0.616 119.583 119.070 -0.171 0.000 3.058 233 H HA 0.189 4.328 4.556 -0.697 0.000 0.266 233 H C 0.181 175.479 175.328 -0.050 0.000 1.135 233 H CA -0.183 55.779 56.048 -0.142 0.000 1.174 233 H CB 0.606 30.232 29.762 -0.226 0.000 1.581 233 H HN 0.152 nan 8.280 nan 0.000 0.553 234 N N 1.442 120.164 118.700 0.037 0.000 2.710 234 N HA -0.171 4.151 4.740 -0.698 0.000 0.249 234 N C -0.273 175.279 175.510 0.071 0.000 1.059 234 N CA 0.355 53.429 53.050 0.039 0.000 0.720 234 N CB -1.225 37.277 38.487 0.025 0.000 0.983 234 N HN 0.023 nan 8.380 nan 0.000 0.544 235 V N 0.834 120.810 119.914 0.103 0.000 2.584 235 V HA -0.109 3.593 4.120 -0.698 0.000 0.303 235 V C 1.616 177.752 176.094 0.071 0.000 1.035 235 V CA 0.881 63.247 62.300 0.110 0.000 1.172 235 V CB 1.432 33.342 31.823 0.144 0.000 0.896 235 V HN 0.262 nan 8.190 nan 0.000 0.486 236 K N 3.791 124.226 120.400 0.059 0.000 2.286 236 K HA 0.246 4.148 4.320 -0.698 0.000 0.203 236 K C 0.083 176.678 176.600 -0.008 0.000 1.078 236 K CA 0.770 57.074 56.287 0.029 0.000 0.957 236 K CB 0.832 33.351 32.500 0.031 0.000 1.018 236 K HN 0.493 nan 8.250 nan 0.000 0.484 237 V N 1.973 121.865 119.914 -0.037 0.000 2.864 237 V HA 0.491 4.192 4.120 -0.698 0.000 0.314 237 V C -0.273 175.672 176.094 -0.248 0.000 1.073 237 V CA -0.873 61.316 62.300 -0.186 0.000 0.956 237 V CB 2.317 33.940 31.823 -0.334 0.000 1.023 237 V HN 0.025 nan 8.190 nan 0.000 0.435 238 I N 2.737 123.128 120.570 -0.297 0.000 2.447 238 I HA 0.450 4.201 4.170 -0.698 0.000 0.287 238 I C -1.242 174.739 176.117 -0.228 0.000 1.023 238 I CA -0.489 60.704 61.300 -0.178 0.000 1.083 238 I CB 1.688 39.706 38.000 0.031 0.000 1.245 238 I HN 0.531 nan 8.210 nan 0.000 0.434 239 Y N 5.386 125.705 120.300 0.032 0.000 2.354 239 Y HA 0.609 4.742 4.550 -0.696 0.000 0.322 239 Y C -0.252 175.520 175.900 -0.213 0.000 1.253 239 Y CA -0.336 57.812 58.100 0.081 0.000 1.272 239 Y CB 1.083 39.597 38.460 0.090 0.000 1.255 239 Y HN 0.302 nan 8.280 nan 0.000 0.500 240 F N -0.886 119.093 119.950 0.049 0.000 2.650 240 F HA 0.272 4.380 4.527 -0.699 0.000 0.320 240 F C 1.195 176.792 175.800 -0.338 0.000 1.091 240 F CA -1.005 56.843 58.000 -0.253 0.000 0.962 240 F CB 1.700 40.633 39.000 -0.111 0.000 1.363 240 F HN 0.504 nan 8.300 nan 0.000 0.482 241 E N 0.248 120.305 120.200 -0.240 0.000 2.047 241 E HA -0.108 3.823 4.350 -0.698 0.000 0.191 241 E C -0.218 176.504 176.600 0.204 0.000 0.987 241 E CA 1.267 57.721 56.400 0.090 0.000 0.799 241 E CB 0.262 30.063 29.700 0.169 0.000 0.752 241 E HN 0.717 nan 8.360 nan 0.000 0.449 242 E N -0.644 119.654 120.200 0.164 0.000 2.404 242 E HA 0.408 4.339 4.350 -0.698 0.000 0.264 242 E C -0.357 176.293 176.600 0.082 0.000 0.946 242 E CA -0.865 55.612 56.400 0.129 0.000 0.806 242 E CB 1.050 30.812 29.700 0.103 0.000 1.334 242 E HN -0.047 nan 8.360 nan 0.000 0.429 243 I N 1.192 121.784 120.570 0.037 0.000 2.880 243 I HA 0.001 3.752 4.170 -0.698 0.000 0.296 243 I C 0.302 176.345 176.117 -0.123 0.000 1.220 243 I CA 0.188 61.472 61.300 -0.026 0.000 1.435 243 I CB 0.462 38.452 38.000 -0.018 0.000 1.339 243 I HN 0.643 nan 8.210 nan 0.000 0.583 244 A N 5.778 128.452 122.820 -0.243 0.000 2.354 244 A HA 0.418 4.319 4.320 -0.698 0.000 0.269 244 A C 0.415 177.867 177.584 -0.220 0.000 1.109 244 A CA -0.390 51.411 52.037 -0.393 0.000 0.800 244 A CB 0.480 19.119 19.000 -0.601 0.000 1.045 244 A HN 0.811 nan 8.150 nan 0.000 0.489 245 S N 1.534 117.120 115.700 -0.191 0.000 2.626 245 S HA 0.230 4.281 4.470 -0.698 0.000 0.257 245 S C 1.446 175.983 174.600 -0.106 0.000 1.288 245 S CA 0.135 58.267 58.200 -0.113 0.000 0.980 245 S CB 0.421 63.572 63.200 -0.083 0.000 0.975 245 S HN 1.534 nan 8.310 nan 0.000 0.577 246 S N 1.781 117.440 115.700 -0.070 0.000 2.349 246 S HA -0.161 3.890 4.470 -0.698 0.000 0.216 246 S C 1.772 176.338 174.600 -0.057 0.000 1.033 246 S CA 0.875 59.041 58.200 -0.057 0.000 1.021 246 S CB -0.889 62.288 63.200 -0.038 0.000 0.968 246 S HN 0.712 nan 8.310 nan 0.000 0.426 247 K N 1.640 122.013 120.400 -0.046 0.000 2.013 247 K HA -0.140 3.761 4.320 -0.698 0.000 0.225 247 K C 2.338 178.910 176.600 -0.046 0.000 1.056 247 K CA 1.663 57.928 56.287 -0.037 0.000 0.971 247 K CB -1.863 30.620 32.500 -0.027 0.000 0.731 247 K HN 0.420 nan 8.250 nan 0.000 0.450 248 V N 1.832 121.705 119.914 -0.068 0.000 2.219 248 V HA -0.308 3.394 4.120 -0.698 0.000 0.248 248 V C 2.604 178.636 176.094 -0.102 0.000 1.053 248 V CA 2.572 64.820 62.300 -0.087 0.000 1.009 248 V CB -1.231 30.495 31.823 -0.162 0.000 0.636 248 V HN 0.486 nan 8.190 nan 0.000 0.445 249 A N -0.204 122.525 122.820 -0.152 0.000 1.997 249 A HA -0.354 3.548 4.320 -0.698 0.000 0.221 249 A C 2.036 179.580 177.584 -0.067 0.000 1.172 249 A CA 2.514 54.473 52.037 -0.130 0.000 0.645 249 A CB -0.723 18.196 19.000 -0.134 0.000 0.813 249 A HN 0.679 nan 8.150 nan 0.000 0.454 250 D N -1.439 118.929 120.400 -0.053 0.000 2.106 250 D HA -0.075 4.147 4.640 -0.698 0.000 0.203 250 D C 2.027 178.316 176.300 -0.018 0.000 0.977 250 D CA 1.875 55.856 54.000 -0.031 0.000 0.844 250 D CB -0.497 40.286 40.800 -0.027 0.000 1.002 250 D HN 0.288 nan 8.370 nan 0.000 0.461 251 T N 0.847 115.392 114.554 -0.015 0.000 2.653 251 T HA -0.155 3.776 4.350 -0.698 0.000 0.268 251 T C 2.062 176.767 174.700 0.009 0.000 1.035 251 T CA 1.204 63.303 62.100 -0.001 0.000 1.154 251 T CB -0.407 68.463 68.868 0.003 0.000 0.862 251 T HN 0.168 nan 8.240 nan 0.000 0.441 252 L N 0.502 121.732 121.223 0.012 0.000 2.083 252 L HA -0.114 3.808 4.340 -0.698 0.000 0.209 252 L C 3.018 179.900 176.870 0.020 0.000 1.083 252 L CA 1.141 55.999 54.840 0.030 0.000 0.752 252 L CB -0.767 41.322 42.059 0.050 0.000 0.899 252 L HN 0.256 nan 8.230 nan 0.000 0.433 253 A N 0.624 123.447 122.820 0.004 0.000 1.845 253 A HA -0.240 3.661 4.320 -0.698 0.000 0.215 253 A C 2.568 180.155 177.584 0.006 0.000 1.195 253 A CA 2.358 54.396 52.037 0.001 0.000 0.616 253 A CB -0.871 18.123 19.000 -0.009 0.000 0.832 253 A HN 0.507 nan 8.150 nan 0.000 0.443 254 S N -0.437 115.266 115.700 0.004 0.000 2.338 254 S HA -0.158 3.893 4.470 -0.698 0.000 0.218 254 S C 1.800 176.407 174.600 0.012 0.000 1.032 254 S CA 1.362 59.566 58.200 0.006 0.000 0.999 254 S CB -0.541 62.661 63.200 0.003 0.000 0.905 254 S HN 0.534 nan 8.310 nan 0.000 0.439 255 E N 1.368 121.577 120.200 0.015 0.000 2.007 255 E HA -0.011 3.920 4.350 -0.698 0.000 0.194 255 E C 2.195 178.812 176.600 0.028 0.000 0.999 255 E CA 1.112 57.525 56.400 0.021 0.000 0.811 255 E CB -0.332 29.383 29.700 0.024 0.000 0.762 255 E HN 0.485 nan 8.360 nan 0.000 0.450 256 I N -0.049 120.541 120.570 0.034 0.000 3.251 256 I HA 0.035 3.786 4.170 -0.698 0.000 0.277 256 I C 1.256 177.394 176.117 0.035 0.000 1.268 256 I CA 0.756 62.082 61.300 0.043 0.000 1.449 256 I CB -1.294 36.740 38.000 0.057 0.000 1.083 256 I HN 0.157 nan 8.210 nan 0.000 0.464 257 G N 2.114 110.928 108.800 0.024 0.000 2.323 257 G HA2 -0.110 3.432 3.960 -0.698 0.000 0.292 257 G HA3 -0.110 3.432 3.960 -0.698 0.000 0.292 257 G C 0.320 175.230 174.900 0.017 0.000 1.040 257 G CA 0.532 45.642 45.100 0.017 0.000 0.942 257 G HN 0.754 nan 8.290 nan 0.000 0.506 258 A N -0.998 121.833 122.820 0.017 0.000 2.486 258 A HA 0.925 4.826 4.320 -0.698 0.000 0.289 258 A C 0.130 177.712 177.584 -0.003 0.000 1.176 258 A CA -0.208 51.835 52.037 0.010 0.000 0.757 258 A CB 1.710 20.723 19.000 0.023 0.000 1.337 258 A HN 0.388 nan 8.150 nan 0.000 0.423 259 K N -0.557 119.829 120.400 -0.024 0.000 2.393 259 K HA 0.728 4.629 4.320 -0.698 0.000 0.241 259 K C -0.935 175.635 176.600 -0.049 0.000 1.055 259 K CA 0.210 56.474 56.287 -0.038 0.000 0.951 259 K CB 1.685 34.157 32.500 -0.047 0.000 1.285 259 K HN 0.940 nan 8.250 nan 0.000 0.500 260 T N -0.809 113.711 114.554 -0.056 0.000 2.928 260 T HA 0.491 4.423 4.350 -0.698 0.000 0.296 260 T C -0.708 173.964 174.700 -0.048 0.000 1.000 260 T CA -0.906 61.178 62.100 -0.028 0.000 0.989 260 T CB 1.837 70.672 68.868 -0.054 0.000 1.005 260 T HN 0.327 nan 8.240 nan 0.000 0.442 261 E N 2.100 122.254 120.200 -0.078 0.000 2.320 261 E HA 0.552 4.483 4.350 -0.698 0.000 0.264 261 E C 0.798 177.546 176.600 0.246 0.000 0.923 261 E CA -0.901 55.524 56.400 0.043 0.000 0.796 261 E CB 2.308 32.032 29.700 0.040 0.000 1.262 261 E HN 0.422 nan 8.360 nan 0.000 0.428 262 V N 0.645 120.705 119.914 0.243 0.000 2.261 262 V HA -0.079 3.622 4.120 -0.698 0.000 0.235 262 V C 0.775 177.040 176.094 0.286 0.000 1.044 262 V CA 0.695 63.146 62.300 0.251 0.000 1.007 262 V CB -0.420 31.505 31.823 0.171 0.000 0.647 262 V HN 0.664 nan 8.190 nan 0.000 0.462 263 L N 1.804 123.125 121.223 0.163 0.000 3.272 263 L HA -0.169 3.753 4.340 -0.698 0.000 0.701 263 L C -0.131 176.842 176.870 0.173 0.000 1.155 263 L CA 0.994 55.791 54.840 -0.072 0.000 1.249 263 L CB -1.400 40.444 42.059 -0.359 0.000 1.796 263 L HN 0.895 nan 8.230 nan 0.000 0.896 264 N N -0.091 118.817 118.700 0.347 0.000 2.489 264 N HA 0.765 5.086 4.740 -0.698 0.000 0.284 264 N C -0.056 175.893 175.510 0.730 0.000 1.158 264 N CA -0.311 53.070 53.050 0.552 0.000 0.965 264 N CB 1.263 39.964 38.487 0.357 0.000 1.195 264 N HN 0.475 nan 8.380 nan 0.000 0.506 265 T N -0.228 114.680 114.554 0.590 0.000 2.817 265 T HA 0.134 4.065 4.350 -0.698 0.000 0.293 265 T C 0.803 175.816 174.700 0.521 0.000 0.964 265 T CA -0.914 61.448 62.100 0.438 0.000 1.085 265 T CB 0.498 69.616 68.868 0.417 0.000 0.921 265 T HN 0.412 nan 8.240 nan 0.000 0.502 266 L N 2.929 124.533 121.223 0.635 0.000 2.974 266 L HA 0.120 4.041 4.340 -0.698 0.000 0.250 266 L C 1.570 178.677 176.870 0.395 0.000 1.376 266 L CA 0.797 55.943 54.840 0.509 0.000 1.170 266 L CB -1.567 40.833 42.059 0.568 0.000 1.577 266 L HN 0.902 nan 8.230 nan 0.000 0.429 267 E N -0.463 120.003 120.200 0.444 0.000 2.299 267 E HA 0.074 4.005 4.350 -0.698 0.000 0.193 267 E C 0.999 177.776 176.600 0.294 0.000 0.998 267 E CA 0.431 57.073 56.400 0.404 0.000 0.851 267 E CB 0.519 30.470 29.700 0.418 0.000 0.795 267 E HN 0.588 nan 8.360 nan 0.000 0.492 268 G N -0.483 108.453 108.800 0.227 0.000 2.649 268 G HA2 0.573 4.115 3.960 -0.698 0.000 0.290 268 G HA3 0.573 4.115 3.960 -0.698 0.000 0.290 268 G C -1.755 173.160 174.900 0.025 0.000 1.426 268 G CA -0.774 44.398 45.100 0.121 0.000 0.794 268 G HN -0.021 nan 8.290 nan 0.000 0.483 269 L N 0.988 122.162 121.223 -0.082 0.000 2.401 269 L HA 0.541 4.463 4.340 -0.698 0.000 0.266 269 L C 0.754 177.576 176.870 -0.081 0.000 0.991 269 L CA -1.012 53.740 54.840 -0.146 0.000 0.818 269 L CB 2.409 44.240 42.059 -0.379 0.000 1.321 269 L HN 0.788 nan 8.230 nan 0.000 0.413 270 S N 0.978 116.649 115.700 -0.047 0.000 2.593 270 S HA 0.166 4.217 4.470 -0.698 0.000 0.269 270 S C 0.820 175.394 174.600 -0.044 0.000 1.334 270 S CA -0.533 57.652 58.200 -0.025 0.000 1.015 270 S CB 1.447 64.644 63.200 -0.005 0.000 0.912 270 S HN 0.595 nan 8.310 nan 0.000 0.541 271 K N 1.312 121.694 120.400 -0.030 0.000 2.113 271 K HA -0.125 3.777 4.320 -0.698 0.000 0.208 271 K C 2.034 178.615 176.600 -0.031 0.000 1.047 271 K CA 1.900 58.167 56.287 -0.033 0.000 0.928 271 K CB -0.405 32.084 32.500 -0.019 0.000 0.716 271 K HN 0.859 nan 8.250 nan 0.000 0.446 272 E N 0.965 121.152 120.200 -0.022 0.000 2.031 272 E HA -0.229 3.702 4.350 -0.698 0.000 0.193 272 E C 1.672 178.258 176.600 -0.023 0.000 0.994 272 E CA 1.465 57.856 56.400 -0.016 0.000 0.800 272 E CB 0.035 29.730 29.700 -0.007 0.000 0.752 272 E HN 0.347 nan 8.360 nan 0.000 0.447 273 E N 0.153 120.333 120.200 -0.033 0.000 2.118 273 E HA -0.252 3.680 4.350 -0.698 0.000 0.195 273 E C 2.281 178.844 176.600 -0.063 0.000 0.992 273 E CA 1.340 57.714 56.400 -0.044 0.000 0.804 273 E CB -0.032 29.631 29.700 -0.062 0.000 0.741 273 E HN 0.370 nan 8.360 nan 0.000 0.458 274 Q N 0.498 120.248 119.800 -0.083 0.000 1.993 274 Q HA -0.174 3.747 4.340 -0.698 0.000 0.202 274 Q C 1.828 177.805 176.000 -0.037 0.000 0.984 274 Q CA 1.300 57.052 55.803 -0.085 0.000 0.837 274 Q CB -0.041 28.642 28.738 -0.092 0.000 0.902 274 Q HN 0.303 nan 8.270 nan 0.000 0.423 275 D N 0.251 120.635 120.400 -0.027 0.000 2.219 275 D HA -0.104 4.117 4.640 -0.698 0.000 0.205 275 D C 1.628 177.927 176.300 -0.002 0.000 0.970 275 D CA 0.838 54.831 54.000 -0.011 0.000 0.851 275 D CB 0.094 40.888 40.800 -0.010 0.000 0.943 275 D HN 0.045 nan 8.370 nan 0.000 0.488 276 K N -0.302 120.094 120.400 -0.005 0.000 2.305 276 K HA 0.043 3.944 4.320 -0.698 0.000 0.199 276 K C 1.633 178.241 176.600 0.014 0.000 1.047 276 K CA 0.797 57.087 56.287 0.004 0.000 0.976 276 K CB 0.372 32.874 32.500 0.003 0.000 0.765 276 K HN 0.242 nan 8.250 nan 0.000 0.474 277 G N 1.088 109.894 108.800 0.011 0.000 2.268 277 G HA2 -0.260 3.281 3.960 -0.698 0.000 0.240 277 G HA3 -0.260 3.281 3.960 -0.698 0.000 0.240 277 G C 0.191 175.116 174.900 0.042 0.000 1.010 277 G CA 0.120 45.239 45.100 0.032 0.000 0.618 277 G HN 0.237 nan 8.290 nan 0.000 0.516 278 L N 1.803 123.043 121.223 0.027 0.000 2.806 278 L HA 0.303 4.225 4.340 -0.698 0.000 0.282 278 L C 1.507 178.408 176.870 0.050 0.000 1.166 278 L CA 0.917 55.780 54.840 0.039 0.000 0.969 278 L CB -0.496 41.574 42.059 0.019 0.000 1.304 278 L HN 0.440 nan 8.230 nan 0.000 0.474 279 G N 1.664 110.544 108.800 0.134 0.000 3.122 279 G HA2 0.163 3.704 3.960 -0.698 0.000 0.180 279 G HA3 0.163 3.704 3.960 -0.698 0.000 0.180 279 G C 0.123 175.206 174.900 0.305 0.000 1.279 279 G CA -0.359 44.898 45.100 0.261 0.000 0.987 279 G HN 0.514 nan 8.290 nan 0.000 0.589 280 Y N 0.410 120.920 120.300 0.350 0.000 2.030 280 Y HA -0.203 3.941 4.550 -0.677 0.000 0.274 280 Y C 2.776 178.840 175.900 0.273 0.000 1.153 280 Y CA 2.088 60.381 58.100 0.321 0.000 1.115 280 Y CB -0.112 38.556 38.460 0.348 0.000 0.969 280 Y HN 0.158 nan 8.280 nan 0.000 0.488 281 I N 0.434 121.184 120.570 0.301 0.000 2.163 281 I HA -0.326 3.425 4.170 -0.698 0.000 0.243 281 I C 2.005 178.166 176.117 0.073 0.000 1.085 281 I CA 1.858 63.254 61.300 0.160 0.000 1.347 281 I CB -1.428 36.711 38.000 0.232 0.000 1.044 281 I HN 0.347 nan 8.210 nan 0.000 0.408 282 D N 1.176 121.639 120.400 0.105 0.000 2.087 282 D HA -0.071 4.151 4.640 -0.698 0.000 0.192 282 D C 1.490 177.817 176.300 0.044 0.000 0.993 282 D CA 0.830 54.873 54.000 0.071 0.000 0.828 282 D CB -0.125 40.722 40.800 0.078 0.000 0.968 282 D HN 0.123 nan 8.370 nan 0.000 0.448 286 Q N 1.465 121.266 119.800 0.001 0.000 2.061 286 Q HA -0.116 3.805 4.340 -0.698 0.000 0.204 286 Q C 1.349 177.335 176.000 -0.024 0.000 0.984 286 Q CA 2.268 58.070 55.803 -0.001 0.000 0.846 286 Q CB -0.172 28.583 28.738 0.029 0.000 0.902 286 Q HN 0.293 nan 8.270 nan 0.000 0.421 287 N N -0.035 118.663 118.700 -0.004 0.000 2.137 287 N HA -0.194 4.127 4.740 -0.698 0.000 0.190 287 N C 1.610 177.010 175.510 -0.184 0.000 1.017 287 N CA 0.758 53.776 53.050 -0.055 0.000 0.859 287 N CB -0.084 38.439 38.487 0.059 0.000 1.002 287 N HN 0.105 nan 8.380 nan 0.000 0.428 288 L N 1.569 122.646 121.223 -0.243 0.000 2.027 288 L HA -0.116 3.806 4.340 -0.698 0.000 0.206 288 L C 1.502 178.170 176.870 -0.337 0.000 1.074 288 L CA 1.783 56.295 54.840 -0.547 0.000 0.745 288 L CB -0.735 40.822 42.059 -0.837 0.000 0.898 288 L HN 0.097 nan 8.230 nan 0.000 0.433 289 D N 0.207 120.486 120.400 -0.201 0.000 2.137 289 D HA -0.281 3.940 4.640 -0.698 0.000 0.189 289 D C 2.125 178.378 176.300 -0.079 0.000 0.998 289 D CA 2.004 55.931 54.000 -0.121 0.000 0.839 289 D CB -0.288 40.474 40.800 -0.064 0.000 0.962 289 D HN 0.486 nan 8.370 nan 0.000 0.446 290 A N 1.061 123.859 122.820 -0.036 0.000 1.884 290 A HA -0.223 3.678 4.320 -0.698 0.000 0.219 290 A C 2.557 180.205 177.584 0.107 0.000 1.197 290 A CA 1.554 53.655 52.037 0.106 0.000 0.637 290 A CB -1.083 18.032 19.000 0.192 0.000 0.827 290 A HN 0.265 nan 8.150 nan 0.000 0.450 291 L N -0.871 120.233 121.223 -0.198 0.000 2.021 291 L HA -0.307 3.614 4.340 -0.698 0.000 0.215 291 L C 2.668 179.474 176.870 -0.107 0.000 1.074 291 L CA 2.219 56.876 54.840 -0.305 0.000 0.760 291 L CB -0.504 41.256 42.059 -0.498 0.000 0.889 291 L HN 0.409 nan 8.230 nan 0.000 0.433 292 K N -0.165 120.156 120.400 -0.131 0.000 2.059 292 K HA -0.214 3.688 4.320 -0.698 0.000 0.212 292 K C 0.917 177.509 176.600 -0.014 0.000 1.050 292 K CA 1.626 57.862 56.287 -0.086 0.000 0.927 292 K CB -0.299 32.140 32.500 -0.102 0.000 0.714 292 K HN 0.255 nan 8.250 nan 0.000 0.447 293 D N -0.264 120.150 120.400 0.023 0.000 2.636 293 D HA -0.030 4.191 4.640 -0.698 0.000 0.256 293 D C 0.702 177.046 176.300 0.074 0.000 1.280 293 D CA 0.469 54.493 54.000 0.040 0.000 0.910 293 D CB 0.298 41.121 40.800 0.038 0.000 1.045 293 D HN 0.098 nan 8.370 nan 0.000 0.472 294 S N -1.628 114.123 115.700 0.085 0.000 2.501 294 S HA -0.002 4.049 4.470 -0.698 0.000 0.250 294 S C 1.119 175.774 174.600 0.092 0.000 0.959 294 S CA -0.241 58.032 58.200 0.120 0.000 1.250 294 S CB -0.359 62.995 63.200 0.257 0.000 0.933 294 S HN 0.051 nan 8.310 nan 0.000 0.420 295 L N 1.710 122.965 121.223 0.054 0.000 2.102 295 L HA 0.477 4.399 4.340 -0.698 0.000 0.202 295 L C 0.642 177.524 176.870 0.019 0.000 1.076 295 L CA 1.360 56.221 54.840 0.035 0.000 0.761 295 L CB -0.597 41.455 42.059 -0.012 0.000 0.921 295 L HN 0.314 nan 8.230 nan 0.000 0.444 296 L N -0.192 121.031 121.223 0.000 0.000 2.796 296 L HA 0.182 4.104 4.340 -0.698 0.000 0.235 296 L C -0.072 176.802 176.870 0.006 0.000 1.344 296 L CA 0.155 54.993 54.840 -0.003 0.000 1.245 296 L CB -0.508 41.539 42.059 -0.021 0.000 1.556 296 L HN -0.166 nan 8.230 nan 0.000 0.423 297 V N 0.000 119.925 119.914 0.018 0.000 2.409 297 V HA 0.000 3.701 4.120 -0.698 0.000 0.244 297 V CA 0.000 62.312 62.300 0.019 0.000 1.235 297 V CB 0.000 31.841 31.823 0.030 0.000 1.184 297 V HN 0.000 nan 8.190 nan 0.000 0.556