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 3eed_1_B DATA FIRST_RESID 6 DATA SEQUENCE EVSWISWFCG LRGNEFFCEV DEDYIQDKFN LTGLNEQVPH YRQALDMILD DATA SEQUENCE LEPDXXXXXN PNQSDLIEQA AEMLYGLIHA RYILTNRGIA QMLEKYQQGD DATA SEQUENCE FGYCPRVYCE NQPMLPIGLS DIPGEAMVKL YCPKCMDVYT PKSSRHHHTD DATA SEQUENCE GAYFGTGFPH MLFMVHPEYR PKRPANQFVP RLYGFKIH 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.607 176.600 0.012 0.000 1.382 6 E CA 0.000 56.400 56.400 0.000 0.000 0.976 6 E CB 0.000 29.701 29.700 0.002 0.000 0.812 7 V N 2.237 122.158 119.914 0.011 0.000 2.509 7 V HA 0.303 4.438 4.120 0.024 0.000 0.284 7 V C 0.754 176.877 176.094 0.048 0.000 1.047 7 V CA -0.557 61.763 62.300 0.034 0.000 0.952 7 V CB 1.419 33.270 31.823 0.046 0.000 0.988 7 V HN 0.298 nan 8.190 nan 0.000 0.469 8 S N 3.421 119.167 115.700 0.077 0.000 2.592 8 S HA 0.113 4.597 4.470 0.024 0.000 0.271 8 S C 0.559 175.264 174.600 0.176 0.000 1.326 8 S CA -0.317 57.951 58.200 0.114 0.000 1.024 8 S CB 0.598 63.864 63.200 0.111 0.000 0.921 8 S HN 0.839 nan 8.310 nan 0.000 0.527 9 W N 2.772 124.087 121.300 0.024 0.000 2.338 9 W HA -0.086 4.616 4.660 0.069 0.000 0.304 9 W C 1.663 178.261 176.519 0.131 0.000 1.212 9 W CA 1.357 58.747 57.345 0.075 0.000 1.264 9 W CB -0.260 29.187 29.460 -0.022 0.000 1.142 9 W HN 0.755 nan 8.180 nan 0.000 0.512 10 I N -0.654 120.116 120.570 0.333 0.000 2.252 10 I HA -0.312 3.872 4.170 0.024 0.000 0.245 10 I C 2.668 178.771 176.117 -0.024 0.000 1.102 10 I CA 1.517 62.875 61.300 0.096 0.000 1.385 10 I CB -0.946 37.152 38.000 0.163 0.000 1.064 10 I HN -0.102 nan 8.210 nan 0.000 0.414 11 S N 0.068 115.799 115.700 0.052 0.000 2.356 11 S HA -0.253 4.231 4.470 0.024 0.000 0.223 11 S C 1.719 176.304 174.600 -0.025 0.000 1.032 11 S CA 1.547 59.763 58.200 0.027 0.000 1.005 11 S CB -0.422 62.813 63.200 0.059 0.000 0.867 11 S HN 0.571 nan 8.310 nan 0.000 0.449 12 W N 1.375 122.548 121.300 -0.212 0.000 2.333 12 W HA -0.207 4.391 4.660 -0.103 0.000 0.316 12 W C 1.852 178.145 176.519 -0.377 0.000 1.215 12 W CA 1.764 58.939 57.345 -0.283 0.000 1.278 12 W CB -1.034 28.226 29.460 -0.333 0.000 1.154 12 W HN 0.352 nan 8.180 nan 0.000 0.486 13 F N 1.140 120.541 119.950 -0.914 0.000 2.069 13 F HA -0.293 4.251 4.527 0.029 0.000 0.298 13 F C 2.307 177.578 175.800 -0.882 0.000 1.113 13 F CA 2.652 59.861 58.000 -1.319 0.000 1.214 13 F CB -1.079 37.061 39.000 -1.434 0.000 0.978 13 F HN -0.087 nan 8.300 nan 0.000 0.474 14 C N 0.627 119.629 119.300 -0.496 0.000 2.419 14 C HA -0.028 4.447 4.460 0.024 0.000 0.281 14 C C 2.854 177.648 174.990 -0.328 0.000 1.336 14 C CA 1.182 60.000 59.018 -0.334 0.000 1.770 14 C CB -2.009 25.714 27.740 -0.029 0.000 1.929 14 C HN 0.729 nan 8.230 nan 0.000 0.509 15 G N -0.533 108.044 108.800 -0.372 0.000 2.985 15 G HA2 0.220 4.195 3.960 0.024 0.000 0.209 15 G HA3 0.220 4.195 3.960 0.024 0.000 0.209 15 G C 0.545 175.215 174.900 -0.384 0.000 1.165 15 G CA -0.128 44.797 45.100 -0.291 0.000 0.776 15 G HN 0.452 nan 8.290 nan 0.000 0.541 16 L N 0.672 121.530 121.223 -0.609 0.000 2.461 16 L HA 0.235 4.589 4.340 0.024 0.000 0.272 16 L C 1.156 177.780 176.870 -0.410 0.000 1.197 16 L CA -0.789 53.693 54.840 -0.597 0.000 0.836 16 L CB 0.728 42.269 42.059 -0.863 0.000 1.105 16 L HN 0.178 nan 8.230 nan 0.000 0.477 17 R N 1.600 121.913 120.500 -0.311 0.000 2.522 17 R HA 0.227 4.581 4.340 0.024 0.000 0.284 17 R C 0.844 176.989 176.300 -0.258 0.000 1.032 17 R CA 0.991 56.944 56.100 -0.244 0.000 1.049 17 R CB 0.241 30.420 30.300 -0.201 0.000 0.956 17 R HN 0.858 nan 8.270 nan 0.000 0.422 18 G N 3.260 111.915 108.800 -0.240 0.000 2.213 18 G HA2 -0.248 3.727 3.960 0.024 0.000 0.236 18 G HA3 -0.248 3.727 3.960 0.024 0.000 0.236 18 G C 0.103 174.967 174.900 -0.059 0.000 0.991 18 G CA 0.164 45.138 45.100 -0.211 0.000 0.629 18 G HN 0.647 nan 8.290 nan 0.000 0.517 19 N N 0.717 119.339 118.700 -0.130 0.000 2.273 19 N HA 0.325 5.080 4.740 0.024 0.000 0.231 19 N C 1.306 176.905 175.510 0.149 0.000 1.134 19 N CA 0.406 53.458 53.050 0.003 0.000 0.856 19 N CB 0.469 38.622 38.487 -0.556 0.000 1.068 19 N HN 0.498 nan 8.380 nan 0.000 0.510 20 E N -0.510 119.718 120.200 0.046 0.000 2.333 20 E HA -0.032 4.332 4.350 0.024 0.000 0.198 20 E C 0.478 177.258 176.600 0.301 0.000 1.007 20 E CA 0.838 57.299 56.400 0.101 0.000 0.845 20 E CB -0.135 29.617 29.700 0.088 0.000 0.766 20 E HN 0.274 nan 8.360 nan 0.000 0.507 21 F N -0.681 119.370 119.950 0.169 0.000 2.789 21 F HA 0.195 4.744 4.527 0.038 0.000 0.300 21 F C 0.329 176.366 175.800 0.394 0.000 1.132 21 F CA -0.546 57.608 58.000 0.257 0.000 1.404 21 F CB -0.604 38.370 39.000 -0.043 0.000 1.114 21 F HN -0.137 nan 8.300 nan 0.000 0.584 22 F N 0.067 120.318 119.950 0.501 0.000 2.375 22 F HA 0.361 4.910 4.527 0.036 0.000 0.333 22 F C 1.031 177.071 175.800 0.400 0.000 1.104 22 F CA -1.261 56.960 58.000 0.368 0.000 1.149 22 F CB 0.599 39.702 39.000 0.172 0.000 1.190 22 F HN -0.061 nan 8.300 nan 0.000 0.533 23 C N -0.249 119.490 119.300 0.731 0.000 2.423 23 C HA 0.621 5.095 4.460 0.024 0.000 0.378 23 C C -0.479 174.803 174.990 0.487 0.000 1.244 23 C CA -1.023 58.285 59.018 0.483 0.000 1.978 23 C CB 1.089 29.055 27.740 0.378 0.000 2.252 23 C HN 0.826 nan 8.230 nan 0.000 0.526 24 E N 1.018 121.410 120.200 0.320 0.000 2.089 24 E HA 0.415 4.779 4.350 0.024 0.000 0.284 24 E C -0.586 176.081 176.600 0.111 0.000 1.023 24 E CA -0.307 56.255 56.400 0.269 0.000 0.819 24 E CB 1.379 31.184 29.700 0.175 0.000 1.076 24 E HN 0.511 nan 8.360 nan 0.000 0.396 25 V N 3.946 123.866 119.914 0.010 0.000 2.655 25 V HA -0.057 4.077 4.120 0.024 0.000 0.300 25 V C 0.487 176.438 176.094 -0.237 0.000 1.044 25 V CA -0.156 61.781 62.300 -0.604 0.000 1.095 25 V CB 0.527 31.968 31.823 -0.637 0.000 0.952 25 V HN 0.631 nan 8.190 nan 0.000 0.485 26 D N 3.713 123.972 120.400 -0.235 0.000 2.443 26 D HA 0.047 4.702 4.640 0.024 0.000 0.239 26 D C 1.186 177.532 176.300 0.077 0.000 1.136 26 D CA 0.041 54.063 54.000 0.037 0.000 0.879 26 D CB 1.039 41.932 40.800 0.155 0.000 1.195 26 D HN 0.614 nan 8.370 nan 0.000 0.443 27 E N 0.962 121.213 120.200 0.086 0.000 2.085 27 E HA -0.189 4.176 4.350 0.024 0.000 0.194 27 E C 0.983 177.638 176.600 0.092 0.000 0.994 27 E CA 0.789 57.236 56.400 0.079 0.000 0.801 27 E CB 0.181 29.919 29.700 0.062 0.000 0.743 27 E HN 0.398 nan 8.360 nan 0.000 0.453 28 D N 0.066 120.532 120.400 0.111 0.000 2.116 28 D HA -0.199 4.456 4.640 0.024 0.000 0.193 28 D C 1.703 178.095 176.300 0.153 0.000 0.998 28 D CA 1.052 55.123 54.000 0.119 0.000 0.836 28 D CB -0.312 40.566 40.800 0.129 0.000 0.951 28 D HN 0.204 nan 8.370 nan 0.000 0.449 29 Y N 1.080 121.426 120.300 0.076 0.000 2.145 29 Y HA -0.130 4.434 4.550 0.023 0.000 0.286 29 Y C 2.285 178.220 175.900 0.058 0.000 1.145 29 Y CA 1.315 59.474 58.100 0.098 0.000 1.148 29 Y CB -0.310 38.248 38.460 0.163 0.000 0.981 29 Y HN -0.052 nan 8.280 nan 0.000 0.507 30 I N -0.113 120.525 120.570 0.113 0.000 2.493 30 I HA -0.276 3.908 4.170 0.024 0.000 0.254 30 I C 1.847 177.944 176.117 -0.034 0.000 1.160 30 I CA 1.281 62.587 61.300 0.010 0.000 1.445 30 I CB -0.362 37.659 38.000 0.034 0.000 1.086 30 I HN 0.316 nan 8.210 nan 0.000 0.433 31 Q N -0.128 119.668 119.800 -0.006 0.000 2.403 31 Q HA -0.062 4.292 4.340 0.024 0.000 0.203 31 Q C 0.111 176.109 176.000 -0.004 0.000 0.932 31 Q CA 0.162 55.962 55.803 -0.006 0.000 0.945 31 Q CB 0.168 28.914 28.738 0.012 0.000 1.045 31 Q HN 0.240 nan 8.270 nan 0.000 0.511 32 D N 0.276 120.661 120.400 -0.026 0.000 2.428 32 D HA 0.079 4.734 4.640 0.024 0.000 0.221 32 D C 0.218 176.515 176.300 -0.005 0.000 1.123 32 D CA -0.090 53.913 54.000 0.005 0.000 0.869 32 D CB 0.847 41.646 40.800 -0.003 0.000 1.032 32 D HN -0.122 nan 8.370 nan 0.000 0.506 33 K N 2.193 122.606 120.400 0.022 0.000 2.152 33 K HA -0.146 4.188 4.320 0.024 0.000 0.206 33 K C 1.500 178.062 176.600 -0.063 0.000 1.048 33 K CA 1.052 57.317 56.287 -0.036 0.000 0.933 33 K CB -0.080 32.374 32.500 -0.077 0.000 0.721 33 K HN 0.394 nan 8.250 nan 0.000 0.447 34 F N 1.943 121.851 119.950 -0.069 0.000 2.192 34 F HA -0.224 4.318 4.527 0.024 0.000 0.301 34 F C 1.840 177.585 175.800 -0.093 0.000 1.079 34 F CA 1.118 59.078 58.000 -0.065 0.000 1.303 34 F CB -0.203 38.765 39.000 -0.052 0.000 1.024 34 F HN 0.123 nan 8.300 nan 0.000 0.494 35 N N 0.092 118.786 118.700 -0.010 0.000 2.459 35 N HA -0.052 4.702 4.740 0.024 0.000 0.181 35 N C 1.374 176.827 175.510 -0.095 0.000 1.046 35 N CA 0.881 53.827 53.050 -0.173 0.000 0.904 35 N CB -0.145 37.923 38.487 -0.697 0.000 0.964 35 N HN 0.330 nan 8.380 nan 0.000 0.444 36 L N 0.336 121.524 121.223 -0.058 0.000 2.769 36 L HA 0.187 4.542 4.340 0.024 0.000 0.240 36 L C 0.126 176.984 176.870 -0.020 0.000 1.163 36 L CA -0.127 54.713 54.840 0.000 0.000 0.962 36 L CB -0.237 41.863 42.059 0.069 0.000 1.258 36 L HN -0.202 nan 8.230 nan 0.000 0.513 37 T N 1.503 116.027 114.554 -0.050 0.000 2.800 37 T HA 0.152 4.516 4.350 0.024 0.000 0.283 37 T C 1.296 175.955 174.700 -0.068 0.000 0.999 37 T CA 1.471 63.523 62.100 -0.081 0.000 1.176 37 T CB 0.517 69.348 68.868 -0.060 0.000 0.973 37 T HN 0.711 nan 8.240 nan 0.000 0.519 38 G N 2.732 111.462 108.800 -0.117 0.000 2.217 38 G HA2 -0.257 3.717 3.960 0.024 0.000 0.246 38 G HA3 -0.257 3.717 3.960 0.024 0.000 0.246 38 G C 0.938 175.767 174.900 -0.118 0.000 0.990 38 G CA 0.219 45.255 45.100 -0.107 0.000 0.627 38 G HN 0.662 nan 8.290 nan 0.000 0.522 39 L N 1.297 122.453 121.223 -0.111 0.000 2.275 39 L HA -0.009 4.346 4.340 0.024 0.000 0.215 39 L C 2.598 179.344 176.870 -0.206 0.000 1.119 39 L CA 1.882 56.690 54.840 -0.054 0.000 0.790 39 L CB -0.576 41.543 42.059 0.099 0.000 0.919 39 L HN 0.691 nan 8.230 nan 0.000 0.443 40 N N -0.522 117.820 118.700 -0.596 0.000 2.573 40 N HA -0.183 4.572 4.740 0.024 0.000 0.187 40 N C 1.376 176.675 175.510 -0.351 0.000 1.107 40 N CA 0.605 53.110 53.050 -0.907 0.000 0.918 40 N CB -0.005 37.741 38.487 -1.234 0.000 0.966 40 N HN 0.399 nan 8.380 nan 0.000 0.448 41 E N -0.284 119.787 120.200 -0.215 0.000 2.452 41 E HA 0.036 4.401 4.350 0.024 0.000 0.197 41 E C 1.120 177.684 176.600 -0.061 0.000 1.022 41 E CA 0.188 56.516 56.400 -0.119 0.000 0.890 41 E CB 0.307 29.948 29.700 -0.099 0.000 0.918 41 E HN 0.584 nan 8.360 nan 0.000 0.496 42 Q N 0.057 119.834 119.800 -0.039 0.000 2.317 42 Q HA 0.127 4.481 4.340 0.024 0.000 0.220 42 Q C -0.055 175.971 176.000 0.043 0.000 0.873 42 Q CA 0.198 56.010 55.803 0.014 0.000 0.936 42 Q CB 1.676 30.439 28.738 0.042 0.000 1.105 42 Q HN -0.018 nan 8.270 nan 0.000 0.520 43 V N 2.799 122.742 119.914 0.048 0.000 2.487 43 V HA 0.364 4.499 4.120 0.024 0.000 0.298 43 V C -2.325 173.805 176.094 0.059 0.000 1.028 43 V CA -2.241 60.115 62.300 0.094 0.000 0.860 43 V CB 1.427 33.358 31.823 0.180 0.000 0.991 43 V HN 0.012 nan 8.190 nan 0.000 0.427 44 P HA 0.228 nan 4.420 nan 0.000 0.272 44 P C -0.098 177.177 177.300 -0.042 0.000 1.223 44 P CA 0.167 63.180 63.100 -0.144 0.000 0.784 44 P CB 0.095 31.654 31.700 -0.235 0.000 0.923 45 H N -2.177 116.930 119.070 0.061 0.000 2.820 45 H HA -0.254 4.316 4.556 0.024 0.000 0.295 45 H C 0.753 176.107 175.328 0.044 0.000 1.187 45 H CA 0.637 56.708 56.048 0.038 0.000 1.144 45 H CB -2.503 27.264 29.762 0.008 0.000 1.354 45 H HN 0.458 nan 8.280 nan 0.000 0.395 46 Y N 1.530 121.842 120.300 0.021 0.000 2.040 46 Y HA -0.357 4.209 4.550 0.026 0.000 0.275 46 Y C 2.712 178.596 175.900 -0.026 0.000 1.171 46 Y CA 2.502 60.594 58.100 -0.014 0.000 1.123 46 Y CB -0.271 38.170 38.460 -0.031 0.000 0.963 46 Y HN 0.382 nan 8.280 nan 0.000 0.493 47 R N 0.000 120.518 120.500 0.031 0.000 2.103 47 R HA -0.280 4.075 4.340 0.024 0.000 0.242 47 R C 2.141 178.344 176.300 -0.163 0.000 1.142 47 R CA 2.447 58.492 56.100 -0.091 0.000 0.960 47 R CB -0.308 30.006 30.300 0.023 0.000 0.858 47 R HN 0.549 nan 8.270 nan 0.000 0.439 48 Q N -0.545 119.198 119.800 -0.094 0.000 2.096 48 Q HA 0.031 4.386 4.340 0.024 0.000 0.197 48 Q C 2.137 178.024 176.000 -0.189 0.000 0.964 48 Q CA 1.384 57.116 55.803 -0.119 0.000 0.838 48 Q CB -0.051 28.643 28.738 -0.074 0.000 0.906 48 Q HN 0.435 nan 8.270 nan 0.000 0.444 49 A N 0.752 123.464 122.820 -0.180 0.000 1.908 49 A HA -0.203 4.132 4.320 0.024 0.000 0.218 49 A C 2.013 179.367 177.584 -0.384 0.000 1.181 49 A CA 1.313 53.201 52.037 -0.249 0.000 0.627 49 A CB -0.648 18.255 19.000 -0.162 0.000 0.818 49 A HN 0.349 nan 8.150 nan 0.000 0.445 50 L N 0.050 121.013 121.223 -0.432 0.000 2.027 50 L HA -0.132 4.223 4.340 0.024 0.000 0.206 50 L C 1.662 178.328 176.870 -0.340 0.000 1.074 50 L CA 2.413 56.984 54.840 -0.447 0.000 0.745 50 L CB -0.809 40.901 42.059 -0.580 0.000 0.898 50 L HN 0.330 nan 8.230 nan 0.000 0.433 51 D N -0.925 119.307 120.400 -0.280 0.000 2.123 51 D HA -0.275 4.379 4.640 0.024 0.000 0.196 51 D C 2.181 178.327 176.300 -0.258 0.000 0.992 51 D CA 1.822 55.692 54.000 -0.216 0.000 0.833 51 D CB -0.167 40.534 40.800 -0.165 0.000 0.954 51 D HN 0.399 nan 8.370 nan 0.000 0.455 52 M N -0.020 119.373 119.600 -0.346 0.000 2.067 52 M HA -0.109 4.386 4.480 0.024 0.000 0.260 52 M C 1.963 177.835 176.300 -0.713 0.000 1.069 52 M CA 1.358 56.376 55.300 -0.470 0.000 1.117 52 M CB -0.072 32.217 32.600 -0.519 0.000 1.334 52 M HN -0.065 nan 8.290 nan 0.000 0.407 53 I N 0.137 120.202 120.570 -0.841 0.000 2.248 53 I HA -0.302 3.882 4.170 0.024 0.000 0.248 53 I C 1.553 177.500 176.117 -0.283 0.000 1.107 53 I CA 1.287 62.097 61.300 -0.816 0.000 1.373 53 I CB -0.439 37.243 38.000 -0.530 0.000 1.055 53 I HN 0.391 nan 8.210 nan 0.000 0.418 54 L N 0.026 121.116 121.223 -0.222 0.000 2.653 54 L HA 0.105 4.460 4.340 0.024 0.000 0.231 54 L C -0.027 176.806 176.870 -0.061 0.000 1.153 54 L CA 0.021 54.805 54.840 -0.092 0.000 0.933 54 L CB -0.136 41.867 42.059 -0.093 0.000 1.175 54 L HN 0.221 nan 8.230 nan 0.000 0.473 55 D N 0.739 121.092 120.400 -0.077 0.000 2.772 55 D HA -0.171 4.484 4.640 0.024 0.000 0.233 55 D C 0.196 176.466 176.300 -0.050 0.000 1.143 55 D CA 0.819 54.799 54.000 -0.034 0.000 0.700 55 D CB -1.019 39.793 40.800 0.020 0.000 1.076 55 D HN 0.298 nan 8.370 nan 0.000 0.430 56 L N -0.327 120.847 121.223 -0.081 0.000 2.657 56 L HA 0.475 4.829 4.340 0.024 0.000 0.240 56 L C 0.954 177.779 176.870 -0.075 0.000 1.151 56 L CA -0.645 54.153 54.840 -0.071 0.000 0.831 56 L CB 0.520 42.532 42.059 -0.079 0.000 1.539 56 L HN -0.068 nan 8.230 nan 0.000 0.511 57 E N 0.021 120.182 120.200 -0.066 0.000 2.207 57 E HA 0.429 4.793 4.350 0.024 0.000 0.270 57 E C -2.401 174.159 176.600 -0.067 0.000 0.927 57 E CA -1.406 54.956 56.400 -0.063 0.000 0.799 57 E CB 1.948 31.619 29.700 -0.048 0.000 1.172 57 E HN 0.331 nan 8.360 nan 0.000 0.404 58 P HA 0.567 nan 4.420 nan 0.000 0.330 58 P C -0.995 176.274 177.300 -0.053 0.000 1.323 58 P CA -0.016 63.043 63.100 -0.068 0.000 0.828 58 P CB 0.530 32.183 31.700 -0.078 0.000 2.009 66 P HA 0.025 nan 4.420 nan 0.000 0.314 66 P C 0.439 177.721 177.300 -0.031 0.000 1.521 66 P CA 0.634 63.715 63.100 -0.031 0.000 0.754 66 P CB -0.480 31.202 31.700 -0.029 0.000 1.692 67 N N -0.109 118.575 118.700 -0.027 0.000 2.460 67 N HA -0.074 4.681 4.740 0.024 0.000 0.193 67 N C 1.594 177.089 175.510 -0.025 0.000 1.080 67 N CA 0.090 53.127 53.050 -0.022 0.000 0.869 67 N CB 0.133 38.613 38.487 -0.013 0.000 1.201 67 N HN 0.013 nan 8.380 nan 0.000 0.457 68 Q N 1.472 121.254 119.800 -0.030 0.000 2.245 68 Q HA -0.327 4.028 4.340 0.024 0.000 0.220 68 Q C 1.515 177.472 176.000 -0.071 0.000 1.050 68 Q CA 3.633 59.407 55.803 -0.049 0.000 0.956 68 Q CB -0.716 27.982 28.738 -0.067 0.000 1.066 68 Q HN 0.485 nan 8.270 nan 0.000 0.430 69 S N -0.142 115.515 115.700 -0.073 0.000 2.461 69 S HA -0.263 4.222 4.470 0.024 0.000 0.246 69 S C 1.564 176.134 174.600 -0.049 0.000 1.007 69 S CA 1.388 59.539 58.200 -0.081 0.000 0.976 69 S CB -0.522 62.639 63.200 -0.064 0.000 0.763 69 S HN 0.554 nan 8.310 nan 0.000 0.508 70 D N 1.621 122.008 120.400 -0.022 0.000 2.149 70 D HA -0.072 4.583 4.640 0.024 0.000 0.198 70 D C 1.739 178.055 176.300 0.027 0.000 0.990 70 D CA 1.063 55.072 54.000 0.015 0.000 0.839 70 D CB -0.155 40.659 40.800 0.022 0.000 0.948 70 D HN 0.461 nan 8.370 nan 0.000 0.460 71 L N 0.400 121.620 121.223 -0.004 0.000 2.156 71 L HA -0.080 4.275 4.340 0.024 0.000 0.208 71 L C 2.550 179.426 176.870 0.010 0.000 1.095 71 L CA 0.439 55.291 54.840 0.019 0.000 0.770 71 L CB -0.112 41.948 42.059 0.001 0.000 0.914 71 L HN 0.052 nan 8.230 nan 0.000 0.439 72 I N -0.549 119.974 120.570 -0.078 0.000 2.439 72 I HA -0.205 3.979 4.170 0.024 0.000 0.251 72 I C 2.507 178.618 176.117 -0.010 0.000 1.139 72 I CA 0.719 61.973 61.300 -0.076 0.000 1.438 72 I CB -0.185 37.730 38.000 -0.141 0.000 1.085 72 I HN 0.259 nan 8.210 nan 0.000 0.427 73 E N 1.455 121.679 120.200 0.039 0.000 2.106 73 E HA -0.218 4.147 4.350 0.024 0.000 0.192 73 E C 2.135 178.842 176.600 0.179 0.000 0.984 73 E CA 1.525 58.008 56.400 0.139 0.000 0.806 73 E CB -0.085 29.721 29.700 0.176 0.000 0.750 73 E HN 0.458 nan 8.360 nan 0.000 0.458 74 Q N -0.270 119.616 119.800 0.144 0.000 2.079 74 Q HA -0.053 4.301 4.340 0.024 0.000 0.200 74 Q C 2.232 178.317 176.000 0.141 0.000 0.974 74 Q CA 1.314 57.213 55.803 0.160 0.000 0.840 74 Q CB -0.230 28.595 28.738 0.144 0.000 0.898 74 Q HN 0.364 nan 8.270 nan 0.000 0.430 75 A N 1.599 124.489 122.820 0.117 0.000 1.902 75 A HA -0.104 4.230 4.320 0.024 0.000 0.217 75 A C 2.393 179.991 177.584 0.023 0.000 1.181 75 A CA 1.612 53.708 52.037 0.099 0.000 0.623 75 A CB -0.790 18.291 19.000 0.135 0.000 0.818 75 A HN 0.385 nan 8.150 nan 0.000 0.443 76 A N -0.253 122.545 122.820 -0.036 0.000 1.940 76 A HA -0.208 4.126 4.320 0.024 0.000 0.219 76 A C 1.919 179.431 177.584 -0.120 0.000 1.176 76 A CA 1.816 53.730 52.037 -0.205 0.000 0.631 76 A CB -0.504 18.279 19.000 -0.362 0.000 0.814 76 A HN 0.665 nan 8.150 nan 0.000 0.446 77 E N -1.254 118.987 120.200 0.068 0.000 2.107 77 E HA -0.102 4.263 4.350 0.024 0.000 0.191 77 E C 2.048 178.592 176.600 -0.092 0.000 0.982 77 E CA 1.054 57.469 56.400 0.026 0.000 0.809 77 E CB -0.198 29.627 29.700 0.209 0.000 0.756 77 E HN 0.719 nan 8.360 nan 0.000 0.459 78 M N 0.652 120.264 119.600 0.019 0.000 2.132 78 M HA -0.142 4.353 4.480 0.024 0.000 0.263 78 M C 2.183 178.454 176.300 -0.049 0.000 1.065 78 M CA 1.022 56.351 55.300 0.048 0.000 1.122 78 M CB 0.082 32.797 32.600 0.191 0.000 1.365 78 M HN 0.160 nan 8.290 nan 0.000 0.411 79 L N -0.202 121.004 121.223 -0.028 0.000 2.046 79 L HA -0.209 4.145 4.340 0.024 0.000 0.208 79 L C 2.185 179.006 176.870 -0.081 0.000 1.077 79 L CA 1.966 56.791 54.840 -0.023 0.000 0.747 79 L CB -1.269 40.757 42.059 -0.055 0.000 0.896 79 L HN 0.437 nan 8.230 nan 0.000 0.432 80 Y N 0.069 120.208 120.300 -0.268 0.000 2.224 80 Y HA -0.093 4.480 4.550 0.038 0.000 0.289 80 Y C 2.236 177.977 175.900 -0.266 0.000 1.146 80 Y CA 1.740 59.677 58.100 -0.272 0.000 1.182 80 Y CB -0.638 37.590 38.460 -0.387 0.000 0.983 80 Y HN 0.217 nan 8.280 nan 0.000 0.524 81 G N 0.115 108.650 108.800 -0.441 0.000 2.402 81 G HA2 -0.220 3.755 3.960 0.024 0.000 0.216 81 G HA3 -0.220 3.755 3.960 0.024 0.000 0.216 81 G C 1.633 176.412 174.900 -0.202 0.000 1.162 81 G CA 1.116 45.746 45.100 -0.783 0.000 0.777 81 G HN 0.444 nan 8.290 nan 0.000 0.539 82 L N 0.092 121.287 121.223 -0.047 0.000 2.156 82 L HA 0.081 4.436 4.340 0.024 0.000 0.208 82 L C 2.796 179.709 176.870 0.072 0.000 1.095 82 L CA 0.406 55.336 54.840 0.150 0.000 0.770 82 L CB -0.257 41.902 42.059 0.168 0.000 0.914 82 L HN 0.191 nan 8.230 nan 0.000 0.439 83 I N -1.005 119.553 120.570 -0.020 0.000 2.252 83 I HA -0.327 3.857 4.170 0.024 0.000 0.245 83 I C 2.667 178.775 176.117 -0.016 0.000 1.102 83 I CA 1.130 62.432 61.300 0.004 0.000 1.385 83 I CB -0.551 37.401 38.000 -0.080 0.000 1.064 83 I HN 0.389 nan 8.210 nan 0.000 0.414 84 H N 1.535 120.432 119.070 -0.289 0.000 2.319 84 H HA -0.173 4.402 4.556 0.031 0.000 0.299 84 H C 2.200 177.449 175.328 -0.131 0.000 1.092 84 H CA 1.882 57.768 56.048 -0.270 0.000 1.302 84 H CB 0.236 29.814 29.762 -0.307 0.000 1.373 84 H HN 0.329 nan 8.280 nan 0.000 0.497 85 A N 1.254 124.088 122.820 0.022 0.000 2.019 85 A HA -0.155 4.180 4.320 0.024 0.000 0.219 85 A C 2.569 180.155 177.584 0.003 0.000 1.164 85 A CA 1.306 53.346 52.037 0.005 0.000 0.644 85 A CB -0.384 18.679 19.000 0.106 0.000 0.805 85 A HN 0.459 nan 8.150 nan 0.000 0.449 86 R N -2.695 117.838 120.500 0.055 0.000 2.127 86 R HA 0.001 4.355 4.340 0.024 0.000 0.217 86 R C 2.067 178.404 176.300 0.061 0.000 1.074 86 R CA 1.184 57.350 56.100 0.110 0.000 0.991 86 R CB -0.363 30.068 30.300 0.218 0.000 0.895 86 R HN 0.655 nan 8.270 nan 0.000 0.450 87 Y N 2.358 122.530 120.300 -0.213 0.000 2.263 87 Y HA -0.067 4.500 4.550 0.027 0.000 0.292 87 Y C 1.958 177.611 175.900 -0.411 0.000 1.130 87 Y CA 1.192 58.968 58.100 -0.540 0.000 1.179 87 Y CB -0.031 38.027 38.460 -0.670 0.000 0.998 87 Y HN -0.002 nan 8.280 nan 0.000 0.532 88 I N -1.828 118.505 120.570 -0.394 0.000 3.334 88 I HA -0.061 4.124 4.170 0.024 0.000 0.282 88 I C 0.950 176.995 176.117 -0.119 0.000 1.313 88 I CA 0.939 62.005 61.300 -0.390 0.000 1.396 88 I CB -0.443 37.161 38.000 -0.659 0.000 1.054 88 I HN 0.173 nan 8.210 nan 0.000 0.495 89 L N 1.489 122.646 121.223 -0.112 0.000 2.607 89 L HA 0.171 4.526 4.340 0.024 0.000 0.228 89 L C 1.167 177.983 176.870 -0.090 0.000 1.123 89 L CA 0.059 54.887 54.840 -0.020 0.000 0.890 89 L CB -0.358 41.710 42.059 0.016 0.000 1.103 89 L HN 0.428 nan 8.230 nan 0.000 0.468 90 T N -4.764 109.656 114.554 -0.223 0.000 2.902 90 T HA 0.205 4.570 4.350 0.024 0.000 0.280 90 T C 1.115 175.683 174.700 -0.220 0.000 0.992 90 T CA -0.682 61.286 62.100 -0.220 0.000 1.015 90 T CB 1.402 70.084 68.868 -0.310 0.000 1.044 90 T HN -0.099 nan 8.240 nan 0.000 0.520 91 N N 0.688 119.304 118.700 -0.139 0.000 2.061 91 N HA -0.102 4.653 4.740 0.024 0.000 0.193 91 N C 2.006 177.451 175.510 -0.108 0.000 1.030 91 N CA 1.274 54.268 53.050 -0.093 0.000 0.856 91 N CB -0.382 38.073 38.487 -0.053 0.000 1.023 91 N HN 0.583 nan 8.380 nan 0.000 0.424 92 R N 0.006 120.407 120.500 -0.165 0.000 2.073 92 R HA -0.040 4.315 4.340 0.024 0.000 0.234 92 R C 2.346 178.502 176.300 -0.239 0.000 1.134 92 R CA 1.304 57.315 56.100 -0.148 0.000 0.952 92 R CB -0.692 29.549 30.300 -0.100 0.000 0.850 92 R HN 0.257 nan 8.270 nan 0.000 0.433 93 G N 1.394 109.832 108.800 -0.603 0.000 2.459 93 G HA2 -0.265 3.709 3.960 0.024 0.000 0.217 93 G HA3 -0.265 3.709 3.960 0.024 0.000 0.217 93 G C 1.459 176.259 174.900 -0.168 0.000 1.183 93 G CA 0.836 45.577 45.100 -0.599 0.000 0.776 93 G HN 0.176 nan 8.290 nan 0.000 0.552 94 I N 1.493 122.000 120.570 -0.106 0.000 2.208 94 I HA -0.232 3.952 4.170 0.024 0.000 0.245 94 I C 3.321 179.455 176.117 0.029 0.000 1.097 94 I CA 1.033 62.354 61.300 0.035 0.000 1.363 94 I CB -0.242 37.768 38.000 0.018 0.000 1.051 94 I HN 0.264 nan 8.210 nan 0.000 0.413 95 A N 0.169 122.999 122.820 0.016 0.000 1.883 95 A HA -0.292 4.043 4.320 0.024 0.000 0.217 95 A C 2.255 179.856 177.584 0.028 0.000 1.186 95 A CA 1.810 53.863 52.037 0.025 0.000 0.624 95 A CB -0.702 18.321 19.000 0.039 0.000 0.822 95 A HN 0.492 nan 8.150 nan 0.000 0.444 96 Q N -1.382 118.451 119.800 0.056 0.000 2.084 96 Q HA -0.122 4.233 4.340 0.024 0.000 0.202 96 Q C 2.161 178.240 176.000 0.131 0.000 0.978 96 Q CA 1.456 57.319 55.803 0.100 0.000 0.844 96 Q CB -0.244 28.584 28.738 0.150 0.000 0.898 96 Q HN 0.576 nan 8.270 nan 0.000 0.426 97 M N -0.002 119.694 119.600 0.160 0.000 2.254 97 M HA -0.081 4.413 4.480 0.024 0.000 0.265 97 M C 2.146 178.600 176.300 0.256 0.000 1.066 97 M CA 0.797 56.272 55.300 0.291 0.000 1.123 97 M CB -0.722 32.089 32.600 0.352 0.000 1.388 97 M HN 0.233 nan 8.290 nan 0.000 0.425 98 L N 0.954 122.216 121.223 0.066 0.000 2.046 98 L HA -0.159 4.196 4.340 0.024 0.000 0.208 98 L C 2.329 179.202 176.870 0.005 0.000 1.077 98 L CA 1.916 56.708 54.840 -0.080 0.000 0.747 98 L CB -0.719 41.140 42.059 -0.334 0.000 0.896 98 L HN 0.355 nan 8.230 nan 0.000 0.432 99 E N -0.509 119.701 120.200 0.016 0.000 2.085 99 E HA -0.285 4.080 4.350 0.024 0.000 0.194 99 E C 2.124 178.738 176.600 0.023 0.000 0.994 99 E CA 1.528 57.940 56.400 0.020 0.000 0.801 99 E CB -0.010 29.709 29.700 0.031 0.000 0.743 99 E HN 0.531 nan 8.360 nan 0.000 0.453 100 K N -0.496 119.933 120.400 0.048 0.000 2.057 100 K HA -0.182 4.152 4.320 0.024 0.000 0.206 100 K C 2.122 178.659 176.600 -0.105 0.000 1.050 100 K CA 1.413 57.646 56.287 -0.090 0.000 0.935 100 K CB -0.339 32.061 32.500 -0.167 0.000 0.715 100 K HN 0.265 nan 8.250 nan 0.000 0.439 101 Y N 2.124 122.440 120.300 0.026 0.000 2.181 101 Y HA -0.278 4.286 4.550 0.023 0.000 0.288 101 Y C 2.120 178.021 175.900 0.003 0.000 1.146 101 Y CA 1.539 59.699 58.100 0.100 0.000 1.164 101 Y CB 0.105 38.618 38.460 0.089 0.000 0.982 101 Y HN 0.093 nan 8.280 nan 0.000 0.515 102 Q N -0.486 119.294 119.800 -0.033 0.000 2.291 102 Q HA -0.184 4.170 4.340 0.024 0.000 0.205 102 Q C 1.700 177.656 176.000 -0.074 0.000 0.970 102 Q CA 1.087 56.845 55.803 -0.075 0.000 0.876 102 Q CB 0.015 28.758 28.738 0.009 0.000 0.935 102 Q HN 0.555 nan 8.270 nan 0.000 0.455 103 Q N -0.953 118.797 119.800 -0.083 0.000 2.360 103 Q HA 0.080 4.435 4.340 0.024 0.000 0.202 103 Q C 0.846 176.789 176.000 -0.095 0.000 0.915 103 Q CA 0.681 56.441 55.803 -0.071 0.000 0.943 103 Q CB 1.026 29.717 28.738 -0.078 0.000 1.064 103 Q HN 0.519 nan 8.270 nan 0.000 0.511 104 G N 2.035 110.730 108.800 -0.176 0.000 2.179 104 G HA2 -0.284 3.690 3.960 0.024 0.000 0.257 104 G HA3 -0.284 3.690 3.960 0.024 0.000 0.257 104 G C 0.341 175.028 174.900 -0.355 0.000 1.010 104 G CA 0.610 45.531 45.100 -0.298 0.000 0.736 104 G HN 0.285 nan 8.290 nan 0.000 0.513 105 D N -0.526 119.629 120.400 -0.408 0.000 2.265 105 D HA -0.022 4.632 4.640 0.024 0.000 0.208 105 D C 1.816 177.865 176.300 -0.418 0.000 0.977 105 D CA 0.940 54.673 54.000 -0.446 0.000 0.871 105 D CB -0.202 40.210 40.800 -0.646 0.000 0.925 105 D HN 0.538 nan 8.370 nan 0.000 0.485 106 F N -0.386 119.427 119.950 -0.229 0.000 2.749 106 F HA 0.369 4.909 4.527 0.022 0.000 0.300 106 F C 1.716 177.281 175.800 -0.391 0.000 1.103 106 F CA 0.312 58.020 58.000 -0.487 0.000 1.342 106 F CB 0.033 38.710 39.000 -0.539 0.000 1.098 106 F HN -0.050 nan 8.300 nan 0.000 0.586 107 G N -0.147 108.457 108.800 -0.326 0.000 2.660 107 G HA2 -0.182 3.792 3.960 0.024 0.000 0.247 107 G HA3 -0.182 3.792 3.960 0.024 0.000 0.247 107 G C -1.367 173.104 174.900 -0.714 0.000 1.328 107 G CA -1.017 43.805 45.100 -0.463 0.000 0.884 107 G HN 0.106 nan 8.290 nan 0.000 0.531 108 Y N -1.442 118.849 120.300 -0.016 0.000 2.545 108 Y HA 0.570 5.135 4.550 0.025 0.000 0.348 108 Y C 1.038 176.868 175.900 -0.117 0.000 1.002 108 Y CA -0.514 57.553 58.100 -0.055 0.000 1.039 108 Y CB 1.707 40.131 38.460 -0.061 0.000 1.271 108 Y HN 0.909 nan 8.280 nan 0.000 0.467 109 C N 5.430 124.726 119.300 -0.006 0.000 2.596 109 C HA 0.086 4.561 4.460 0.024 0.000 0.414 109 C C -0.830 174.028 174.990 -0.219 0.000 1.396 109 C CA -0.993 57.885 59.018 -0.234 0.000 1.698 109 C CB -0.067 27.547 27.740 -0.210 0.000 2.572 109 C HN 0.678 nan 8.230 nan 0.000 0.604 110 P HA 0.010 nan 4.420 nan 0.000 0.245 110 P C 0.265 177.454 177.300 -0.185 0.000 1.206 110 P CA 0.470 63.443 63.100 -0.212 0.000 0.781 110 P CB -0.068 31.517 31.700 -0.192 0.000 0.994 111 R N 0.708 121.073 120.500 -0.225 0.000 2.316 111 R HA 0.157 4.512 4.340 0.024 0.000 0.314 111 R C 1.234 177.471 176.300 -0.105 0.000 1.069 111 R CA -0.236 55.801 56.100 -0.105 0.000 0.959 111 R CB 0.616 30.893 30.300 -0.038 0.000 0.987 111 R HN -0.175 nan 8.270 nan 0.000 0.446 112 V N 5.198 125.024 119.914 -0.148 0.000 2.250 112 V HA -0.322 3.813 4.120 0.024 0.000 0.250 112 V C 1.223 177.112 176.094 -0.342 0.000 1.060 112 V CA 1.816 63.936 62.300 -0.301 0.000 1.030 112 V CB -0.604 30.927 31.823 -0.488 0.000 0.643 112 V HN 0.806 nan 8.190 nan 0.000 0.445 113 Y N -1.992 118.307 120.300 -0.002 0.000 2.553 113 Y HA -0.001 4.563 4.550 0.025 0.000 0.303 113 Y C 2.120 178.019 175.900 -0.002 0.000 1.194 113 Y CA 0.393 58.500 58.100 0.011 0.000 1.305 113 Y CB -0.359 38.125 38.460 0.040 0.000 1.045 113 Y HN 0.238 nan 8.280 nan 0.000 0.514 114 C N -0.039 119.290 119.300 0.049 0.000 2.791 114 C HA 0.042 4.516 4.460 0.024 0.000 0.270 114 C C 0.793 175.779 174.990 -0.006 0.000 1.257 114 C CA -0.070 58.961 59.018 0.022 0.000 1.699 114 C CB -1.258 26.473 27.740 -0.015 0.000 1.904 114 C HN 0.547 nan 8.230 nan 0.000 0.603 115 E N 1.751 121.931 120.200 -0.034 0.000 2.165 115 E HA -0.243 4.122 4.350 0.024 0.000 0.203 115 E C -0.086 176.480 176.600 -0.058 0.000 1.335 115 E CA 0.317 56.684 56.400 -0.054 0.000 0.708 115 E CB -1.412 28.273 29.700 -0.024 0.000 1.105 115 E HN 0.664 nan 8.360 nan 0.000 0.346 116 N N -0.337 118.325 118.700 -0.064 0.000 2.747 116 N HA -0.192 4.562 4.740 0.024 0.000 0.249 116 N C 0.008 175.547 175.510 0.048 0.000 1.107 116 N CA 1.503 54.518 53.050 -0.057 0.000 0.707 116 N CB -0.656 37.713 38.487 -0.196 0.000 1.054 116 N HN 0.579 nan 8.380 nan 0.000 0.555 117 Q N 1.632 121.465 119.800 0.056 0.000 2.269 117 Q HA 0.116 4.471 4.340 0.024 0.000 0.300 117 Q C -2.206 173.903 176.000 0.180 0.000 1.070 117 Q CA -0.337 55.525 55.803 0.099 0.000 0.957 117 Q CB 0.628 29.395 28.738 0.049 0.000 1.131 117 Q HN 0.245 nan 8.270 nan 0.000 0.377 118 P HA 0.013 nan 4.420 nan 0.000 0.271 118 P C -0.755 176.646 177.300 0.168 0.000 1.218 118 P CA 0.323 63.451 63.100 0.047 0.000 0.780 118 P CB 0.770 32.328 31.700 -0.236 0.000 0.901 119 M N 1.429 121.098 119.600 0.116 0.000 2.852 119 M HA 0.535 5.030 4.480 0.024 0.000 0.301 119 M C -0.116 176.317 176.300 0.222 0.000 1.229 119 M CA -1.037 54.372 55.300 0.182 0.000 0.832 119 M CB 1.423 34.039 32.600 0.026 0.000 1.726 119 M HN 0.139 nan 8.290 nan 0.000 0.497 120 L N 1.203 122.447 121.223 0.036 0.000 2.371 120 L HA 0.607 4.962 4.340 0.024 0.000 0.262 120 L C -2.406 174.231 176.870 -0.387 0.000 1.006 120 L CA -1.897 52.764 54.840 -0.298 0.000 0.818 120 L CB 2.464 44.389 42.059 -0.224 0.000 1.354 120 L HN 0.344 nan 8.230 nan 0.000 0.415 121 P HA 0.351 nan 4.420 nan 0.000 0.274 121 P C -1.099 176.048 177.300 -0.256 0.000 1.231 121 P CA -0.132 62.572 63.100 -0.660 0.000 0.790 121 P CB 2.063 33.100 31.700 -1.104 0.000 0.951 122 I N -0.323 120.134 120.570 -0.189 0.000 2.828 122 I HA 0.508 4.692 4.170 0.024 0.000 0.295 122 I C -0.896 175.236 176.117 0.025 0.000 1.459 122 I CA -0.729 60.569 61.300 -0.003 0.000 1.015 122 I CB 2.173 40.169 38.000 -0.006 0.000 1.345 122 I HN 0.442 nan 8.210 nan 0.000 0.449 123 G N 5.514 114.375 108.800 0.102 0.000 2.356 123 G HA2 0.494 4.469 3.960 0.024 0.000 0.322 123 G HA3 0.494 4.469 3.960 0.024 0.000 0.322 123 G C 0.340 175.278 174.900 0.062 0.000 1.125 123 G CA -0.521 44.636 45.100 0.094 0.000 0.885 123 G HN 0.667 nan 8.290 nan 0.000 0.467 124 L N 0.846 122.094 121.223 0.041 0.000 2.313 124 L HA 0.133 4.487 4.340 0.024 0.000 0.214 124 L C 1.454 178.342 176.870 0.029 0.000 1.119 124 L CA 0.688 55.546 54.840 0.031 0.000 0.809 124 L CB 0.081 42.150 42.059 0.016 0.000 0.933 124 L HN 0.468 nan 8.230 nan 0.000 0.449 125 S N -1.446 114.274 115.700 0.032 0.000 2.569 125 S HA 0.271 4.755 4.470 0.024 0.000 0.280 125 S C -0.145 174.479 174.600 0.040 0.000 1.111 125 S CA -0.714 57.503 58.200 0.029 0.000 0.887 125 S CB 1.660 64.870 63.200 0.017 0.000 1.095 125 S HN 0.020 nan 8.310 nan 0.000 0.476 126 D N 1.593 122.018 120.400 0.041 0.000 2.340 126 D HA 0.201 4.856 4.640 0.024 0.000 0.220 126 D C 0.100 176.427 176.300 0.045 0.000 1.039 126 D CA 0.438 54.470 54.000 0.053 0.000 0.866 126 D CB 0.088 40.920 40.800 0.053 0.000 0.913 126 D HN 0.368 nan 8.370 nan 0.000 0.523 127 I N 2.185 122.773 120.570 0.029 0.000 2.331 127 I HA 0.246 4.431 4.170 0.024 0.000 0.292 127 I C -2.157 173.965 176.117 0.009 0.000 0.998 127 I CA -3.226 58.089 61.300 0.025 0.000 1.267 127 I CB 0.630 38.642 38.000 0.020 0.000 1.386 127 I HN -0.349 nan 8.210 nan 0.000 0.476 128 P HA 0.219 nan 4.420 nan 0.000 0.269 128 P C 0.859 178.157 177.300 -0.004 0.000 1.209 128 P CA 0.431 63.522 63.100 -0.015 0.000 0.776 128 P CB 0.667 32.393 31.700 0.044 0.000 0.876 129 G N 1.202 109.991 108.800 -0.018 0.000 2.179 129 G HA2 -0.255 3.719 3.960 0.024 0.000 0.260 129 G HA3 -0.255 3.719 3.960 0.024 0.000 0.260 129 G C 1.052 175.952 174.900 0.001 0.000 0.977 129 G CA 0.027 45.130 45.100 0.005 0.000 0.641 129 G HN 0.506 nan 8.290 nan 0.000 0.533 130 E N -0.116 120.079 120.200 -0.007 0.000 2.102 130 E HA 0.458 4.823 4.350 0.024 0.000 0.190 130 E C 1.262 177.856 176.600 -0.008 0.000 0.971 130 E CA 1.394 57.792 56.400 -0.004 0.000 0.821 130 E CB 0.282 29.982 29.700 -0.000 0.000 0.777 130 E HN 1.371 nan 8.360 nan 0.000 0.460 131 A N 0.589 123.401 122.820 -0.013 0.000 2.577 131 A HA 0.501 4.836 4.320 0.024 0.000 0.297 131 A C -0.565 177.014 177.584 -0.009 0.000 1.060 131 A CA -0.723 51.307 52.037 -0.012 0.000 0.697 131 A CB 1.061 20.058 19.000 -0.005 0.000 1.281 131 A HN -0.072 nan 8.150 nan 0.000 0.402 132 M N 1.532 121.127 119.600 -0.008 0.000 2.241 132 M HA 0.258 4.753 4.480 0.024 0.000 0.335 132 M C 0.767 177.091 176.300 0.040 0.000 1.122 132 M CA -0.530 54.782 55.300 0.019 0.000 1.164 132 M CB 0.996 33.600 32.600 0.007 0.000 1.459 132 M HN 0.721 nan 8.290 nan 0.000 0.461 133 V N 4.431 124.387 119.914 0.070 0.000 2.788 133 V HA 0.012 4.147 4.120 0.024 0.000 0.307 133 V C 0.249 176.354 176.094 0.018 0.000 1.069 133 V CA 0.546 62.857 62.300 0.018 0.000 1.173 133 V CB 0.061 31.829 31.823 -0.093 0.000 0.925 133 V HN 0.717 nan 8.190 nan 0.000 0.492 134 K N 5.628 126.014 120.400 -0.022 0.000 2.316 134 K HA 0.659 4.993 4.320 0.024 0.000 0.234 134 K C -1.114 175.461 176.600 -0.042 0.000 1.054 134 K CA -0.716 55.577 56.287 0.010 0.000 0.879 134 K CB 1.769 34.284 32.500 0.025 0.000 1.252 134 K HN 0.640 nan 8.250 nan 0.000 0.471 135 L N 1.235 122.476 121.223 0.030 0.000 2.356 135 L HA 0.406 4.761 4.340 0.024 0.000 0.277 135 L C -1.020 175.945 176.870 0.159 0.000 0.996 135 L CA -1.071 53.775 54.840 0.011 0.000 0.822 135 L CB 1.394 43.455 42.059 0.003 0.000 1.256 135 L HN 0.509 nan 8.230 nan 0.000 0.413 136 Y N 3.439 123.732 120.300 -0.012 0.000 2.331 136 Y HA 0.423 4.987 4.550 0.023 0.000 0.338 136 Y C -0.282 175.671 175.900 0.087 0.000 0.992 136 Y CA -0.587 57.535 58.100 0.037 0.000 1.121 136 Y CB 1.454 39.885 38.460 -0.048 0.000 1.184 136 Y HN 0.662 nan 8.280 nan 0.000 0.469 137 C N 10.224 129.279 119.300 -0.409 0.000 2.285 137 C HA 0.465 4.939 4.460 0.024 0.000 0.335 137 C C -1.385 173.104 174.990 -0.836 0.000 1.267 137 C CA -2.261 56.532 59.018 -0.376 0.000 1.762 137 C CB 0.491 28.172 27.740 -0.098 0.000 2.365 137 C HN 0.841 nan 8.230 nan 0.000 0.527 138 P HA -0.009 nan 4.420 nan 0.000 0.241 138 P C 1.007 178.131 177.300 -0.295 0.000 1.191 138 P CA 0.977 63.787 63.100 -0.485 0.000 0.771 138 P CB 0.124 31.525 31.700 -0.498 0.000 0.929 139 K N 0.492 120.776 120.400 -0.193 0.000 2.099 139 K HA -0.037 4.297 4.320 0.024 0.000 0.203 139 K C 1.892 178.448 176.600 -0.073 0.000 1.047 139 K CA 1.594 57.822 56.287 -0.098 0.000 0.963 139 K CB -0.172 32.304 32.500 -0.041 0.000 0.759 139 K HN 0.199 nan 8.250 nan 0.000 0.451 140 C N -0.086 119.173 119.300 -0.069 0.000 2.696 140 C HA 0.425 4.899 4.460 0.024 0.000 0.264 140 C C 0.987 175.953 174.990 -0.040 0.000 1.288 140 C CA -0.582 58.429 59.018 -0.012 0.000 1.717 140 C CB -0.759 27.022 27.740 0.068 0.000 1.893 140 C HN 0.603 nan 8.230 nan 0.000 0.577 141 M N 1.354 120.855 119.600 -0.166 0.000 2.461 141 M HA -0.171 4.324 4.480 0.024 0.000 0.203 141 M C -0.590 175.718 176.300 0.013 0.000 0.428 141 M CA 1.184 56.407 55.300 -0.128 0.000 0.509 141 M CB -1.924 30.714 32.600 0.062 0.000 1.851 141 M HN 0.682 nan 8.290 nan 0.000 0.834 142 D N -0.174 120.187 120.400 -0.066 0.000 2.585 142 D HA 0.824 5.479 4.640 0.024 0.000 0.254 142 D C -0.907 175.316 176.300 -0.129 0.000 1.067 142 D CA -0.355 53.605 54.000 -0.067 0.000 1.090 142 D CB 2.056 42.766 40.800 -0.150 0.000 1.408 142 D HN 0.065 nan 8.370 nan 0.000 0.554 143 V N -0.806 118.915 119.914 -0.321 0.000 2.735 143 V HA 0.755 4.890 4.120 0.024 0.000 0.310 143 V C -1.384 174.390 176.094 -0.533 0.000 1.061 143 V CA -0.626 61.543 62.300 -0.219 0.000 0.913 143 V CB 1.266 33.088 31.823 -0.002 0.000 1.005 143 V HN 0.478 nan 8.190 nan 0.000 0.428 144 Y N 0.159 120.475 120.300 0.026 0.000 2.545 144 Y HA 0.683 5.247 4.550 0.023 0.000 0.348 144 Y C 0.717 176.638 175.900 0.035 0.000 1.002 144 Y CA -0.815 57.299 58.100 0.024 0.000 1.039 144 Y CB 2.347 40.819 38.460 0.020 0.000 1.271 144 Y HN 0.707 nan 8.280 nan 0.000 0.467 145 T N 4.594 119.258 114.554 0.184 0.000 2.851 145 T HA 0.255 4.620 4.350 0.024 0.000 0.298 145 T C -2.489 172.347 174.700 0.227 0.000 0.977 145 T CA -1.147 61.041 62.100 0.148 0.000 1.126 145 T CB 0.385 69.294 68.868 0.070 0.000 0.916 145 T HN 0.210 nan 8.240 nan 0.000 0.529 146 P HA 0.089 nan 4.420 nan 0.000 0.265 146 P C 0.808 178.315 177.300 0.344 0.000 1.193 146 P CA -0.314 62.980 63.100 0.324 0.000 0.765 146 P CB 0.559 32.503 31.700 0.407 0.000 0.823 147 K N 0.839 121.383 120.400 0.239 0.000 2.283 147 K HA -0.013 4.321 4.320 0.024 0.000 0.202 147 K C 0.685 177.356 176.600 0.118 0.000 1.048 147 K CA 0.700 57.092 56.287 0.176 0.000 0.948 147 K CB 0.020 32.592 32.500 0.120 0.000 0.742 147 K HN 0.269 nan 8.250 nan 0.000 0.458 148 S N 0.989 116.739 115.700 0.084 0.000 2.480 148 S HA 0.127 4.612 4.470 0.024 0.000 0.286 148 S C 0.766 175.115 174.600 -0.420 0.000 1.180 148 S CA -0.591 57.552 58.200 -0.095 0.000 1.075 148 S CB 1.540 64.697 63.200 -0.072 0.000 0.996 148 S HN 0.416 nan 8.310 nan 0.000 0.487 149 S N 4.820 120.231 115.700 -0.481 0.000 2.522 149 S HA -0.091 4.394 4.470 0.024 0.000 0.227 149 S C 1.692 176.023 174.600 -0.448 0.000 0.986 149 S CA 0.376 58.133 58.200 -0.738 0.000 0.929 149 S CB -0.407 62.660 63.200 -0.222 0.000 0.769 149 S HN 0.889 nan 8.310 nan 0.000 0.529 150 R N 0.794 121.035 120.500 -0.432 0.000 2.293 150 R HA -0.030 4.324 4.340 0.024 0.000 0.219 150 R C 0.850 176.916 176.300 -0.389 0.000 1.091 150 R CA 1.629 57.486 56.100 -0.406 0.000 1.004 150 R CB -0.787 29.203 30.300 -0.518 0.000 0.865 150 R HN 0.611 nan 8.270 nan 0.000 0.469 151 H N -1.139 117.804 119.070 -0.212 0.000 2.594 151 H HA 0.198 4.769 4.556 0.025 0.000 0.279 151 H C 0.301 175.688 175.328 0.098 0.000 1.042 151 H CA -0.165 55.810 56.048 -0.123 0.000 1.177 151 H CB 0.458 30.110 29.762 -0.183 0.000 1.524 151 H HN 0.446 nan 8.280 nan 0.000 0.537 152 H N -0.944 118.217 119.070 0.152 0.000 2.526 152 H HA 0.067 4.639 4.556 0.027 0.000 0.274 152 H C 0.413 175.630 175.328 -0.184 0.000 0.999 152 H CA 0.203 56.264 56.048 0.021 0.000 1.157 152 H CB 0.506 30.260 29.762 -0.013 0.000 1.407 152 H HN 0.452 nan 8.280 nan 0.000 0.568 153 H N -0.917 118.265 119.070 0.186 0.000 2.649 153 H HA 0.172 4.747 4.556 0.033 0.000 0.258 153 H C -0.221 175.224 175.328 0.194 0.000 1.165 153 H CA -0.135 56.007 56.048 0.156 0.000 1.006 153 H CB 0.865 30.697 29.762 0.116 0.000 1.743 153 H HN 0.007 nan 8.280 nan 0.000 0.609 154 T N 1.070 115.797 114.554 0.288 0.000 2.749 154 T HA 0.050 4.415 4.350 0.024 0.000 0.287 154 T C -0.133 174.722 174.700 0.259 0.000 0.970 154 T CA -0.712 61.604 62.100 0.360 0.000 0.980 154 T CB 1.302 70.399 68.868 0.382 0.000 0.924 154 T HN 0.225 nan 8.240 nan 0.000 0.456 155 D N 2.308 122.817 120.400 0.182 0.000 2.425 155 D HA 0.121 4.776 4.640 0.024 0.000 0.247 155 D C 1.391 177.679 176.300 -0.020 0.000 1.147 155 D CA -0.007 53.930 54.000 -0.105 0.000 0.879 155 D CB 1.289 41.760 40.800 -0.548 0.000 1.179 155 D HN 0.672 nan 8.370 nan 0.000 0.456 156 G N 2.766 111.587 108.800 0.034 0.000 2.598 156 G HA2 -0.103 3.872 3.960 0.024 0.000 0.215 156 G HA3 -0.103 3.872 3.960 0.024 0.000 0.215 156 G C 1.269 176.262 174.900 0.156 0.000 1.131 156 G CA 0.661 45.852 45.100 0.151 0.000 0.785 156 G HN 0.582 nan 8.290 nan 0.000 0.539 157 A N -0.077 122.722 122.820 -0.035 0.000 2.209 157 A HA 0.175 4.510 4.320 0.024 0.000 0.212 157 A C 1.642 179.298 177.584 0.120 0.000 1.158 157 A CA 0.532 52.566 52.037 -0.005 0.000 0.742 157 A CB -0.341 18.613 19.000 -0.077 0.000 0.790 157 A HN 0.373 nan 8.150 nan 0.000 0.472 158 Y N -2.281 118.118 120.300 0.165 0.000 2.466 158 Y HA 0.250 4.814 4.550 0.023 0.000 0.272 158 Y C 1.052 176.695 175.900 -0.429 0.000 1.169 158 Y CA -0.475 57.599 58.100 -0.043 0.000 1.285 158 Y CB -0.447 38.021 38.460 0.013 0.000 1.078 158 Y HN 0.397 nan 8.280 nan 0.000 0.523 159 F N -1.221 118.840 119.950 0.184 0.000 2.640 159 F HA 0.514 5.052 4.527 0.018 0.000 0.285 159 F C 1.533 177.366 175.800 0.055 0.000 1.031 159 F CA 0.331 58.367 58.000 0.060 0.000 1.240 159 F CB -0.078 38.901 39.000 -0.035 0.000 1.011 159 F HN -0.086 nan 8.300 nan 0.000 0.656 160 G N 0.548 109.495 108.800 0.244 0.000 2.746 160 G HA2 -0.190 3.785 3.960 0.024 0.000 0.685 160 G HA3 -0.190 3.785 3.960 0.024 0.000 0.685 160 G C 0.661 175.651 174.900 0.151 0.000 1.350 160 G CA -0.094 45.103 45.100 0.161 0.000 0.837 160 G HN 0.439 nan 8.290 nan 0.000 0.564 161 T N -2.581 112.041 114.554 0.113 0.000 3.067 161 T HA 0.311 4.675 4.350 0.024 0.000 0.261 161 T C 2.221 177.007 174.700 0.142 0.000 1.110 161 T CA 1.599 63.760 62.100 0.101 0.000 1.113 161 T CB 0.258 69.166 68.868 0.066 0.000 0.917 161 T HN 1.828 nan 8.240 nan 0.000 0.499 162 G N -0.077 108.809 108.800 0.143 0.000 2.838 162 G HA2 0.145 4.120 3.960 0.024 0.000 0.210 162 G HA3 0.145 4.120 3.960 0.024 0.000 0.210 162 G C 0.976 175.948 174.900 0.121 0.000 1.153 162 G CA 0.014 45.207 45.100 0.156 0.000 0.778 162 G HN 0.450 nan 8.290 nan 0.000 0.539 163 F N 2.948 122.872 119.950 -0.043 0.000 2.075 163 F HA 0.050 4.594 4.527 0.028 0.000 0.297 163 F C -0.272 175.399 175.800 -0.216 0.000 1.113 163 F CA 0.797 58.729 58.000 -0.112 0.000 1.218 163 F CB -0.884 38.062 39.000 -0.092 0.000 0.984 163 F HN 0.041 nan 8.300 nan 0.000 0.472 164 P HA -0.173 nan 4.420 nan 0.000 0.215 164 P C 1.502 178.406 177.300 -0.661 0.000 1.153 164 P CA 2.090 64.627 63.100 -0.937 0.000 0.853 164 P CB -0.354 30.854 31.700 -0.819 0.000 0.788 165 H N -1.946 116.942 119.070 -0.303 0.000 2.421 165 H HA -0.052 4.519 4.556 0.025 0.000 0.298 165 H C 1.921 177.169 175.328 -0.133 0.000 1.087 165 H CA 1.332 57.295 56.048 -0.143 0.000 1.330 165 H CB -0.652 29.026 29.762 -0.140 0.000 1.388 165 H HN 0.121 nan 8.280 nan 0.000 0.526 166 M N 0.795 120.321 119.600 -0.122 0.000 2.156 166 M HA -0.043 4.451 4.480 0.024 0.000 0.264 166 M C 2.385 178.557 176.300 -0.213 0.000 1.067 166 M CA 0.958 56.184 55.300 -0.123 0.000 1.131 166 M CB -0.371 32.173 32.600 -0.093 0.000 1.368 166 M HN 0.216 nan 8.290 nan 0.000 0.416 167 L N -1.082 119.862 121.223 -0.465 0.000 2.027 167 L HA -0.159 4.196 4.340 0.024 0.000 0.206 167 L C 1.823 178.462 176.870 -0.386 0.000 1.074 167 L CA 1.572 56.095 54.840 -0.529 0.000 0.745 167 L CB -0.386 41.076 42.059 -0.996 0.000 0.898 167 L HN 0.249 nan 8.230 nan 0.000 0.433 168 F N -0.955 118.892 119.950 -0.171 0.000 2.502 168 F HA -0.195 4.347 4.527 0.025 0.000 0.298 168 F C 2.402 178.195 175.800 -0.012 0.000 1.111 168 F CA 0.715 58.685 58.000 -0.050 0.000 1.445 168 F CB -0.163 38.810 39.000 -0.045 0.000 1.081 168 F HN 0.212 nan 8.300 nan 0.000 0.558 169 M N 0.045 119.700 119.600 0.093 0.000 2.156 169 M HA -0.105 4.389 4.480 0.024 0.000 0.264 169 M C 1.978 178.270 176.300 -0.014 0.000 1.067 169 M CA 1.620 56.946 55.300 0.044 0.000 1.131 169 M CB -0.513 32.096 32.600 0.014 0.000 1.368 169 M HN 0.023 nan 8.290 nan 0.000 0.416 170 V N 0.085 119.949 119.914 -0.083 0.000 2.667 170 V HA -0.155 3.979 4.120 0.024 0.000 0.252 170 V C 0.857 176.735 176.094 -0.360 0.000 1.065 170 V CA 1.136 63.304 62.300 -0.220 0.000 1.083 170 V CB -0.764 30.890 31.823 -0.283 0.000 0.692 170 V HN 0.417 nan 8.190 nan 0.000 0.468 171 H N -0.225 118.866 119.070 0.035 0.000 2.336 171 H HA 0.242 4.813 4.556 0.025 0.000 0.230 171 H C -1.803 173.681 175.328 0.260 0.000 1.426 171 H CA -1.593 54.544 56.048 0.150 0.000 1.359 171 H CB 0.873 30.711 29.762 0.128 0.000 1.555 171 H HN 0.310 nan 8.280 nan 0.000 0.512 172 P HA -0.175 nan 4.420 nan 0.000 0.221 172 P C 1.398 178.824 177.300 0.211 0.000 1.145 172 P CA 1.046 64.276 63.100 0.217 0.000 0.795 172 P CB 0.358 32.125 31.700 0.112 0.000 0.775 173 E N -0.864 119.457 120.200 0.203 0.000 2.478 173 E HA -0.161 4.203 4.350 0.024 0.000 0.198 173 E C 0.786 177.350 176.600 -0.061 0.000 1.046 173 E CA 0.775 57.198 56.400 0.039 0.000 0.870 173 E CB -0.800 28.879 29.700 -0.036 0.000 0.818 173 E HN 0.339 nan 8.360 nan 0.000 0.527 174 Y N 0.920 121.369 120.300 0.248 0.000 2.458 174 Y HA 0.257 4.822 4.550 0.026 0.000 0.256 174 Y C 0.877 176.954 175.900 0.295 0.000 1.159 174 Y CA -0.379 57.915 58.100 0.323 0.000 1.261 174 Y CB 0.487 39.188 38.460 0.400 0.000 1.119 174 Y HN -0.215 nan 8.280 nan 0.000 0.524 175 R N 2.742 123.382 120.500 0.232 0.000 2.370 175 R HA 0.103 4.458 4.340 0.024 0.000 0.309 175 R C -2.266 174.024 176.300 -0.017 0.000 1.059 175 R CA -1.378 54.688 56.100 -0.056 0.000 0.981 175 R CB 0.008 30.258 30.300 -0.084 0.000 0.972 175 R HN 0.090 nan 8.270 nan 0.000 0.437 176 P HA 0.115 nan 4.420 nan 0.000 0.275 176 P C -0.745 176.541 177.300 -0.023 0.000 1.266 176 P CA -0.338 62.760 63.100 -0.003 0.000 0.793 176 P CB 0.842 32.544 31.700 0.004 0.000 1.074 177 K N 0.466 120.862 120.400 -0.008 0.000 2.098 177 K HA 0.330 4.665 4.320 0.024 0.000 0.257 177 K C 0.337 176.932 176.600 -0.008 0.000 0.999 177 K CA -0.601 55.681 56.287 -0.009 0.000 0.924 177 K CB 0.448 32.946 32.500 -0.002 0.000 1.028 177 K HN 0.256 nan 8.250 nan 0.000 0.466 178 R N 1.686 122.181 120.500 -0.008 0.000 2.697 178 R HA 0.006 4.361 4.340 0.024 0.000 0.265 178 R C -2.269 174.036 176.300 0.008 0.000 1.009 178 R CA -0.828 55.270 56.100 -0.003 0.000 1.099 178 R CB -0.682 29.615 30.300 -0.004 0.000 0.965 178 R HN 0.388 nan 8.270 nan 0.000 0.428 179 P HA -0.064 nan 4.420 nan 0.000 0.262 179 P C -0.099 177.217 177.300 0.026 0.000 1.182 179 P CA 0.433 63.557 63.100 0.040 0.000 0.761 179 P CB 0.765 32.502 31.700 0.061 0.000 0.795 180 A N 4.047 126.888 122.820 0.035 0.000 1.883 180 A HA -0.161 4.174 4.320 0.024 0.000 0.217 180 A C 0.767 178.350 177.584 -0.001 0.000 1.186 180 A CA 1.621 53.670 52.037 0.020 0.000 0.624 180 A CB -0.708 18.311 19.000 0.031 0.000 0.822 180 A HN 0.637 nan 8.150 nan 0.000 0.444 181 N N -1.819 116.886 118.700 0.008 0.000 2.653 181 N HA 0.564 5.318 4.740 0.024 0.000 0.294 181 N C -0.572 174.770 175.510 -0.280 0.000 1.305 181 N CA -0.496 52.487 53.050 -0.111 0.000 0.827 181 N CB 0.925 39.363 38.487 -0.081 0.000 1.415 181 N HN 0.593 nan 8.380 nan 0.000 0.546 182 Q N -0.739 118.722 119.800 -0.564 0.000 2.626 182 Q HA 0.400 4.755 4.340 0.024 0.000 0.300 182 Q C -1.460 174.035 176.000 -0.841 0.000 0.988 182 Q CA -0.865 54.542 55.803 -0.660 0.000 0.761 182 Q CB 1.316 29.920 28.738 -0.223 0.000 1.494 182 Q HN 0.520 nan 8.270 nan 0.000 0.439 183 F N 1.369 120.982 119.950 -0.561 0.000 2.495 183 F HA 0.394 4.937 4.527 0.025 0.000 0.365 183 F C -0.926 174.803 175.800 -0.118 0.000 1.090 183 F CA -0.286 57.600 58.000 -0.191 0.000 1.235 183 F CB 0.899 39.945 39.000 0.078 0.000 1.119 183 F HN 0.280 nan 8.300 nan 0.000 0.562 184 V N 8.362 127.820 119.914 -0.760 0.000 2.305 184 V HA 0.251 4.386 4.120 0.024 0.000 0.275 184 V C -1.995 173.561 176.094 -0.898 0.000 1.020 184 V CA -1.673 60.237 62.300 -0.651 0.000 0.811 184 V CB 0.934 32.573 31.823 -0.307 0.000 1.031 184 V HN 0.630 nan 8.190 nan 0.000 0.439 185 P HA 0.274 nan 4.420 nan 0.000 0.265 185 P C -0.542 176.638 177.300 -0.201 0.000 1.193 185 P CA 0.030 62.805 63.100 -0.542 0.000 0.765 185 P CB 0.732 32.308 31.700 -0.207 0.000 0.823 186 R N 1.726 122.173 120.500 -0.087 0.000 2.651 186 R HA 0.647 5.002 4.340 0.024 0.000 0.278 186 R C -1.222 175.089 176.300 0.018 0.000 1.010 186 R CA -1.074 55.021 56.100 -0.009 0.000 0.896 186 R CB 1.846 32.132 30.300 -0.023 0.000 1.211 186 R HN 0.303 nan 8.270 nan 0.000 0.456 187 L N 3.197 124.466 121.223 0.077 0.000 2.404 187 L HA 0.366 4.720 4.340 0.024 0.000 0.272 187 L C -1.104 175.891 176.870 0.208 0.000 0.980 187 L CA -0.307 54.563 54.840 0.050 0.000 0.836 187 L CB 0.773 42.891 42.059 0.098 0.000 1.238 187 L HN 0.651 nan 8.230 nan 0.000 0.408 188 Y N 5.150 125.511 120.300 0.102 0.000 3.225 188 Y HA -0.078 4.487 4.550 0.025 0.000 0.211 188 Y C 1.568 177.406 175.900 -0.104 0.000 1.223 188 Y CA 1.596 59.733 58.100 0.061 0.000 1.284 188 Y CB -1.579 36.981 38.460 0.166 0.000 1.367 188 Y HN 0.986 nan 8.280 nan 0.000 0.566 189 G N -2.251 106.533 108.800 -0.027 0.000 2.299 189 G HA2 -0.332 3.643 3.960 0.024 0.000 0.237 189 G HA3 -0.332 3.643 3.960 0.024 0.000 0.237 189 G C 0.172 174.946 174.900 -0.210 0.000 1.027 189 G CA -0.063 44.919 45.100 -0.196 0.000 0.619 189 G HN 0.397 nan 8.290 nan 0.000 0.513 190 F N 2.447 122.434 119.950 0.061 0.000 2.427 190 F HA 0.479 5.020 4.527 0.024 0.000 0.352 190 F C 1.158 176.976 175.800 0.030 0.000 1.100 190 F CA -0.420 57.609 58.000 0.047 0.000 1.191 190 F CB 0.910 39.945 39.000 0.058 0.000 1.128 190 F HN -0.135 nan 8.300 nan 0.000 0.533 191 K N 5.407 125.939 120.400 0.221 0.000 2.402 191 K HA 0.246 4.580 4.320 0.024 0.000 0.285 191 K C -0.234 176.500 176.600 0.223 0.000 1.054 191 K CA -0.067 56.309 56.287 0.147 0.000 1.001 191 K CB 0.253 32.814 32.500 0.102 0.000 0.946 191 K HN 0.557 nan 8.250 nan 0.000 0.473 192 I N 1.362 122.020 120.570 0.147 0.000 2.437 192 I HA 0.459 4.643 4.170 0.024 0.000 0.298 192 I C 0.134 176.341 176.117 0.150 0.000 0.984 192 I CA -0.564 60.792 61.300 0.092 0.000 1.214 192 I CB 1.221 39.243 38.000 0.037 0.000 1.365 192 I HN 0.664 nan 8.210 nan 0.000 0.469 193 H N 0.000 119.067 119.070 -0.004 0.000 2.539 193 H HA 0.000 4.571 4.556 0.024 0.000 0.296 193 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 193 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 193 H HN 0.000 nan 8.280 nan 0.000 0.496