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 1pwo_1_D DATA FIRST_RESID 1 DATA SEQUENCE NLYQFRKMIK cTIPGREPLL AFTDYGcYcG KGGSGTPVDE LDRccQTHDN DATA SEQUENCE cYDKAEKLPE cKGILSGPYV NTYSYDcTDG KLTcNDQKDK cKLFIcNcDR DATA SEQUENCE TAAMcFAKAP YIEANNHIDP NRcK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.595 175.510 0.142 0.000 1.280 1 N CA 0.000 53.075 53.050 0.042 0.000 0.885 1 N CB 0.000 38.515 38.487 0.047 0.000 1.341 2 L N -0.347 120.969 121.223 0.156 0.000 2.191 2 L HA -0.161 4.178 4.340 -0.002 0.000 0.212 2 L C 2.233 179.223 176.870 0.200 0.000 1.103 2 L CA 1.507 56.456 54.840 0.183 0.000 0.769 2 L CB -0.509 41.593 42.059 0.072 0.000 0.908 2 L HN 0.569 nan 8.230 nan 0.000 0.438 3 Y N 0.698 121.043 120.300 0.074 0.000 2.242 3 Y HA -0.252 4.297 4.550 -0.002 0.000 0.291 3 Y C 2.606 178.542 175.900 0.060 0.000 1.137 3 Y CA 1.547 59.681 58.100 0.055 0.000 1.181 3 Y CB -0.046 38.438 38.460 0.039 0.000 0.989 3 Y HN 0.181 nan 8.280 nan 0.000 0.527 4 Q N -1.200 118.692 119.800 0.153 0.000 2.172 4 Q HA -0.138 4.201 4.340 -0.002 0.000 0.200 4 Q C 1.986 178.013 176.000 0.045 0.000 0.964 4 Q CA 1.226 57.076 55.803 0.080 0.000 0.855 4 Q CB -0.314 28.401 28.738 -0.038 0.000 0.918 4 Q HN 0.532 nan 8.270 nan 0.000 0.444 5 F N 1.839 121.759 119.950 -0.050 0.000 2.146 5 F HA -0.128 4.398 4.527 -0.002 0.000 0.298 5 F C 2.308 178.005 175.800 -0.171 0.000 1.096 5 F CA 1.404 59.353 58.000 -0.086 0.000 1.275 5 F CB -0.245 38.739 39.000 -0.026 0.000 1.008 5 F HN -0.133 nan 8.300 nan 0.000 0.480 6 R N 0.618 120.969 120.500 -0.249 0.000 2.083 6 R HA -0.166 4.173 4.340 -0.002 0.000 0.237 6 R C 2.253 178.367 176.300 -0.310 0.000 1.137 6 R CA 1.577 57.466 56.100 -0.352 0.000 0.951 6 R CB -0.213 29.932 30.300 -0.259 0.000 0.851 6 R HN 0.049 nan 8.270 nan 0.000 0.434 7 K N 0.352 120.587 120.400 -0.275 0.000 2.103 7 K HA -0.148 4.171 4.320 -0.002 0.000 0.207 7 K C 2.074 178.591 176.600 -0.138 0.000 1.048 7 K CA 1.701 57.883 56.287 -0.174 0.000 0.930 7 K CB -0.221 32.239 32.500 -0.066 0.000 0.716 7 K HN 0.395 nan 8.250 nan 0.000 0.444 8 M N 0.220 119.691 119.600 -0.215 0.000 2.229 8 M HA -0.106 4.372 4.480 -0.002 0.000 0.264 8 M C 1.854 178.015 176.300 -0.231 0.000 1.063 8 M CA 0.994 56.159 55.300 -0.225 0.000 1.114 8 M CB -0.192 32.267 32.600 -0.235 0.000 1.387 8 M HN -0.016 nan 8.290 nan 0.000 0.420 9 I N 0.150 120.515 120.570 -0.342 0.000 2.439 9 I HA -0.203 3.966 4.170 -0.002 0.000 0.251 9 I C 2.061 178.083 176.117 -0.157 0.000 1.139 9 I CA 1.416 62.514 61.300 -0.336 0.000 1.438 9 I CB -1.142 36.578 38.000 -0.466 0.000 1.085 9 I HN 0.305 nan 8.210 nan 0.000 0.427 10 K N -0.257 120.063 120.400 -0.133 0.000 2.365 10 K HA -0.124 4.194 4.320 -0.002 0.000 0.199 10 K C 2.228 178.804 176.600 -0.040 0.000 1.045 10 K CA 0.698 56.945 56.287 -0.066 0.000 0.962 10 K CB 0.007 32.466 32.500 -0.068 0.000 0.759 10 K HN 0.360 nan 8.250 nan 0.000 0.469 11 c N 0.581 119.153 118.600 -0.048 0.000 2.519 11 c HA -0.013 4.556 4.570 -0.002 0.000 0.281 11 c C 2.759 176.836 174.090 -0.022 0.000 1.331 11 c CA 1.395 57.715 56.329 -0.015 0.000 1.725 11 c CB -0.578 41.938 42.510 0.009 0.000 2.079 11 c HN 0.584 nan 8.230 nan 0.000 0.496 12 T N -1.658 112.867 114.554 -0.048 0.000 3.081 12 T HA 0.245 4.594 4.350 -0.002 0.000 0.255 12 T C 0.485 175.176 174.700 -0.014 0.000 1.113 12 T CA 0.612 62.690 62.100 -0.037 0.000 1.082 12 T CB -0.207 68.623 68.868 -0.064 0.000 0.939 12 T HN 0.305 nan 8.240 nan 0.000 0.506 13 I N 1.835 122.399 120.570 -0.010 0.000 2.867 13 I HA 0.333 4.502 4.170 -0.002 0.000 0.282 13 I C -2.321 173.804 176.117 0.013 0.000 1.437 13 I CA -2.677 58.638 61.300 0.024 0.000 0.918 13 I CB 1.010 39.066 38.000 0.094 0.000 1.612 13 I HN -0.102 nan 8.210 nan 0.000 0.592 14 P HA -0.181 nan 4.420 nan 0.000 0.216 14 P C 1.620 178.916 177.300 -0.008 0.000 1.167 14 P CA 1.958 65.055 63.100 -0.004 0.000 0.914 14 P CB 0.390 32.088 31.700 -0.004 0.000 0.793 15 G N -1.938 106.855 108.800 -0.012 0.000 2.623 15 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.214 15 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.214 15 G C 0.794 175.677 174.900 -0.029 0.000 1.138 15 G CA -0.101 44.987 45.100 -0.020 0.000 0.794 15 G HN 0.183 nan 8.290 nan 0.000 0.535 16 R N 0.239 120.724 120.500 -0.025 0.000 2.500 16 R HA 0.396 4.735 4.340 -0.002 0.000 0.275 16 R C -0.733 175.559 176.300 -0.013 0.000 1.051 16 R CA -0.476 55.599 56.100 -0.041 0.000 1.088 16 R CB 0.726 30.994 30.300 -0.053 0.000 1.063 16 R HN 0.050 nan 8.270 nan 0.000 0.511 17 E N 4.335 124.515 120.200 -0.034 0.000 2.063 17 E HA 0.233 4.582 4.350 -0.002 0.000 0.265 17 E C -2.176 174.431 176.600 0.012 0.000 0.919 17 E CA -2.468 53.925 56.400 -0.011 0.000 0.756 17 E CB 1.483 31.172 29.700 -0.019 0.000 1.120 17 E HN 0.312 nan 8.360 nan 0.000 0.414 18 P HA -0.238 nan 4.420 nan 0.000 0.217 18 P C 0.892 178.260 177.300 0.113 0.000 1.158 18 P CA 1.399 64.618 63.100 0.199 0.000 0.887 18 P CB 0.112 31.851 31.700 0.065 0.000 0.792 19 L N -2.420 118.831 121.223 0.048 0.000 2.549 19 L HA -0.133 4.206 4.340 -0.002 0.000 0.230 19 L C 2.066 178.956 176.870 0.034 0.000 1.162 19 L CA 0.877 55.743 54.840 0.044 0.000 0.834 19 L CB -0.523 41.557 42.059 0.035 0.000 0.947 19 L HN 0.070 nan 8.230 nan 0.000 0.452 20 L N -1.804 119.422 121.223 0.006 0.000 2.435 20 L HA 0.175 4.514 4.340 -0.002 0.000 0.195 20 L C 2.665 179.502 176.870 -0.056 0.000 1.072 20 L CA 0.663 55.499 54.840 -0.007 0.000 0.833 20 L CB -0.484 41.562 42.059 -0.022 0.000 1.081 20 L HN 0.057 nan 8.230 nan 0.000 0.485 21 A N 0.178 122.884 122.820 -0.191 0.000 1.872 21 A HA -0.082 4.237 4.320 -0.002 0.000 0.214 21 A C 1.531 178.789 177.584 -0.544 0.000 1.187 21 A CA 1.445 53.211 52.037 -0.452 0.000 0.614 21 A CB -0.486 17.980 19.000 -0.891 0.000 0.826 21 A HN 0.374 nan 8.150 nan 0.000 0.442 22 F N -1.228 118.719 119.950 -0.005 0.000 2.647 22 F HA 0.228 4.754 4.527 -0.001 0.000 0.300 22 F C 1.967 177.744 175.800 -0.039 0.000 1.106 22 F CA 0.466 58.413 58.000 -0.089 0.000 1.313 22 F CB -0.116 38.786 39.000 -0.163 0.000 1.007 22 F HN 0.098 nan 8.300 nan 0.000 0.536 23 T N -1.006 113.595 114.554 0.078 0.000 3.100 23 T HA -0.037 4.312 4.350 -0.002 0.000 0.253 23 T C 0.243 174.959 174.700 0.028 0.000 1.118 23 T CA 0.966 63.107 62.100 0.069 0.000 1.058 23 T CB -0.175 68.730 68.868 0.061 0.000 0.953 23 T HN 0.127 nan 8.240 nan 0.000 0.515 24 D N 0.298 120.673 120.400 -0.043 0.000 3.407 24 D HA 0.123 4.762 4.640 -0.002 0.000 0.291 24 D C -1.635 174.536 176.300 -0.215 0.000 1.309 24 D CA -0.483 53.443 54.000 -0.123 0.000 0.747 24 D CB -0.352 40.346 40.800 -0.170 0.000 1.343 24 D HN 0.260 nan 8.370 nan 0.000 0.631 25 Y N 0.830 121.000 120.300 -0.217 0.000 2.446 25 Y HA 0.553 5.101 4.550 -0.002 0.000 0.345 25 Y C 1.100 176.916 175.900 -0.141 0.000 0.984 25 Y CA 0.878 58.833 58.100 -0.242 0.000 1.058 25 Y CB 1.581 39.868 38.460 -0.289 0.000 1.220 25 Y HN 0.312 nan 8.280 nan 0.000 0.455 26 G N 2.399 110.957 108.800 -0.403 0.000 2.594 26 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.297 26 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.297 26 G C 0.736 175.624 174.900 -0.020 0.000 1.273 26 G CA 0.347 45.354 45.100 -0.154 0.000 0.974 26 G HN 0.926 nan 8.290 nan 0.000 0.552 27 c N -2.116 116.547 118.600 0.105 0.000 2.609 27 c HA 0.395 4.964 4.570 -0.002 0.000 0.305 27 c C 2.203 176.307 174.090 0.023 0.000 1.319 27 c CA 1.303 57.675 56.329 0.071 0.000 1.793 27 c CB -0.819 41.761 42.510 0.117 0.000 2.260 27 c HN 0.527 nan 8.230 nan 0.000 0.535 28 Y N -0.959 119.367 120.300 0.043 0.000 2.481 28 Y HA 0.232 4.781 4.550 -0.002 0.000 0.258 28 Y C 1.788 177.734 175.900 0.077 0.000 1.103 28 Y CA -0.225 57.912 58.100 0.061 0.000 1.287 28 Y CB -0.425 38.075 38.460 0.067 0.000 1.108 28 Y HN 0.138 nan 8.280 nan 0.000 0.529 29 c N 2.337 121.077 118.600 0.234 0.000 3.183 29 c HA 0.537 5.106 4.570 -0.002 0.000 0.545 29 c C 1.189 175.359 174.090 0.133 0.000 1.044 29 c CA 1.054 57.487 56.329 0.173 0.000 1.117 29 c CB -2.484 40.108 42.510 0.136 0.000 1.393 29 c HN 0.798 nan 8.230 nan 0.000 0.611 30 G N 1.591 110.470 108.800 0.132 0.000 2.265 30 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.246 30 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.246 30 G C -0.512 174.437 174.900 0.082 0.000 1.299 30 G CA -0.903 44.262 45.100 0.108 0.000 1.117 30 G HN 0.476 nan 8.290 nan 0.000 0.485 31 K N 1.132 121.572 120.400 0.067 0.000 2.359 31 K HA 0.134 4.453 4.320 -0.002 0.000 0.242 31 K C 1.487 178.097 176.600 0.016 0.000 1.098 31 K CA 1.995 58.310 56.287 0.047 0.000 1.164 31 K CB -0.783 31.736 32.500 0.031 0.000 0.720 31 K HN 2.435 nan 8.250 nan 0.000 0.500 32 G N 2.403 111.216 108.800 0.022 0.000 2.566 32 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.308 32 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.308 32 G C 0.203 175.037 174.900 -0.110 0.000 1.317 32 G CA -0.393 44.692 45.100 -0.025 0.000 0.930 32 G HN 1.182 nan 8.290 nan 0.000 0.547 33 G N -2.030 106.627 108.800 -0.239 0.000 2.378 33 G HA2 0.770 4.728 3.960 -0.002 0.000 0.306 33 G HA3 0.770 4.728 3.960 -0.002 0.000 0.306 33 G C -0.647 173.859 174.900 -0.657 0.000 1.413 33 G CA 0.918 45.629 45.100 -0.648 0.000 1.123 33 G HN 2.366 nan 8.290 nan 0.000 0.587 34 S N 0.730 116.038 115.700 -0.653 0.000 2.542 34 S HA 0.987 5.456 4.470 -0.002 0.000 0.276 34 S C 0.309 174.834 174.600 -0.125 0.000 1.148 34 S CA 0.286 58.316 58.200 -0.284 0.000 0.886 34 S CB 1.713 64.827 63.200 -0.144 0.000 1.109 34 S HN 2.789 nan 8.310 nan 0.000 0.458 35 G N 1.330 110.154 108.800 0.040 0.000 2.472 35 G HA2 0.146 4.105 3.960 -0.002 0.000 0.205 35 G HA3 0.146 4.105 3.960 -0.002 0.000 0.205 35 G C -0.593 174.443 174.900 0.228 0.000 1.270 35 G CA -0.319 44.842 45.100 0.102 0.000 0.974 35 G HN 1.431 nan 8.290 nan 0.000 0.542 36 T N 3.048 117.704 114.554 0.170 0.000 2.823 36 T HA 0.643 4.991 4.350 -0.002 0.000 0.279 36 T C -2.493 172.294 174.700 0.145 0.000 0.998 36 T CA -0.611 61.574 62.100 0.142 0.000 0.994 36 T CB 1.845 70.752 68.868 0.065 0.000 0.960 36 T HN 0.496 nan 8.240 nan 0.000 0.448 37 P HA 0.007 nan 4.420 nan 0.000 0.261 37 P C 1.261 178.585 177.300 0.040 0.000 1.183 37 P CA -0.198 62.929 63.100 0.045 0.000 0.761 37 P CB 0.390 32.029 31.700 -0.101 0.000 0.785 38 V N 0.478 120.419 119.914 0.045 0.000 2.759 38 V HA -0.081 4.038 4.120 -0.002 0.000 0.256 38 V C 0.467 176.567 176.094 0.011 0.000 1.080 38 V CA 1.931 64.234 62.300 0.006 0.000 1.101 38 V CB -1.221 30.572 31.823 -0.050 0.000 0.698 38 V HN 0.665 nan 8.190 nan 0.000 0.477 39 D N -2.874 117.548 120.400 0.037 0.000 2.865 39 D HA 0.124 4.762 4.640 -0.002 0.000 0.343 39 D C 0.876 177.195 176.300 0.031 0.000 1.372 39 D CA -0.041 53.981 54.000 0.038 0.000 0.862 39 D CB 0.619 41.455 40.800 0.059 0.000 1.425 39 D HN -0.024 nan 8.370 nan 0.000 0.501 40 E N -0.770 119.444 120.200 0.022 0.000 2.038 40 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 40 E C 1.857 178.457 176.600 0.001 0.000 1.000 40 E CA 0.860 57.266 56.400 0.010 0.000 0.803 40 E CB -0.028 29.680 29.700 0.014 0.000 0.750 40 E HN 0.435 nan 8.360 nan 0.000 0.448 41 L N 1.469 122.674 121.223 -0.029 0.000 2.129 41 L HA -0.211 4.128 4.340 -0.002 0.000 0.212 41 L C 1.825 178.620 176.870 -0.125 0.000 1.087 41 L CA 2.039 56.786 54.840 -0.154 0.000 0.757 41 L CB -0.870 40.956 42.059 -0.389 0.000 0.896 41 L HN 0.198 nan 8.230 nan 0.000 0.434 42 D N -0.162 120.252 120.400 0.023 0.000 2.149 42 D HA -0.147 4.492 4.640 -0.002 0.000 0.201 42 D C 2.276 178.577 176.300 0.002 0.000 0.972 42 D CA 0.914 54.961 54.000 0.078 0.000 0.835 42 D CB 0.159 41.038 40.800 0.133 0.000 0.966 42 D HN 0.346 nan 8.370 nan 0.000 0.476 43 R N -0.470 120.013 120.500 -0.028 0.000 2.120 43 R HA -0.053 4.286 4.340 -0.002 0.000 0.234 43 R C 2.579 178.876 176.300 -0.004 0.000 1.123 43 R CA 1.129 57.188 56.100 -0.068 0.000 0.975 43 R CB -0.557 29.713 30.300 -0.048 0.000 0.866 43 R HN 0.264 nan 8.270 nan 0.000 0.446 44 c N 0.148 118.793 118.600 0.075 0.000 2.429 44 c HA -0.127 4.441 4.570 -0.002 0.000 0.277 44 c C 2.949 177.204 174.090 0.276 0.000 1.262 44 c CA 0.363 56.810 56.329 0.197 0.000 1.733 44 c CB -0.893 41.864 42.510 0.412 0.000 2.010 44 c HN 0.638 nan 8.230 nan 0.000 0.483 45 c N -0.003 118.762 118.600 0.274 0.000 2.457 45 c HA -0.128 4.441 4.570 -0.002 0.000 0.278 45 c C 2.698 176.903 174.090 0.191 0.000 1.309 45 c CA 0.804 57.306 56.329 0.289 0.000 1.735 45 c CB -1.709 40.941 42.510 0.235 0.000 1.992 45 c HN 0.701 nan 8.230 nan 0.000 0.493 46 Q N 1.328 121.154 119.800 0.043 0.000 2.050 46 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 46 Q C 2.115 178.104 176.000 -0.019 0.000 0.980 46 Q CA 2.288 58.026 55.803 -0.109 0.000 0.840 46 Q CB -0.267 28.123 28.738 -0.581 0.000 0.898 46 Q HN 0.623 nan 8.270 nan 0.000 0.424 47 T N 0.410 114.952 114.554 -0.019 0.000 2.720 47 T HA -0.206 4.143 4.350 -0.002 0.000 0.268 47 T C 1.555 176.244 174.700 -0.018 0.000 1.037 47 T CA 1.374 63.465 62.100 -0.016 0.000 1.144 47 T CB -0.462 68.396 68.868 -0.017 0.000 0.864 47 T HN 0.454 nan 8.240 nan 0.000 0.444 48 H N 0.951 119.964 119.070 -0.096 0.000 2.387 48 H HA -0.108 4.447 4.556 -0.002 0.000 0.299 48 H C 1.808 176.990 175.328 -0.242 0.000 1.090 48 H CA 1.724 57.632 56.048 -0.233 0.000 1.332 48 H CB -0.101 29.488 29.762 -0.289 0.000 1.386 48 H HN 0.282 nan 8.280 nan 0.000 0.516 49 D N 0.392 120.783 120.400 -0.016 0.000 2.077 49 D HA -0.174 4.465 4.640 -0.002 0.000 0.193 49 D C 1.949 178.280 176.300 0.052 0.000 0.989 49 D CA 1.800 55.821 54.000 0.034 0.000 0.831 49 D CB -0.458 40.453 40.800 0.185 0.000 0.979 49 D HN 0.623 nan 8.370 nan 0.000 0.449 50 N N -0.247 118.491 118.700 0.062 0.000 2.512 50 N HA -0.101 4.638 4.740 -0.002 0.000 0.183 50 N C 1.515 177.077 175.510 0.086 0.000 1.073 50 N CA 0.407 53.505 53.050 0.080 0.000 0.911 50 N CB -0.846 37.683 38.487 0.070 0.000 0.964 50 N HN 0.228 nan 8.380 nan 0.000 0.447 51 c N -0.846 117.771 118.600 0.028 0.000 2.468 51 c HA 0.123 4.691 4.570 -0.002 0.000 0.277 51 c C 1.776 175.990 174.090 0.206 0.000 1.400 51 c CA 0.056 56.410 56.329 0.041 0.000 1.770 51 c CB -1.495 40.922 42.510 -0.156 0.000 1.905 51 c HN 0.413 nan 8.230 nan 0.000 0.519 52 Y N 1.176 121.421 120.300 -0.092 0.000 2.286 52 Y HA 0.027 4.576 4.550 -0.002 0.000 0.293 52 Y C 2.257 178.200 175.900 0.071 0.000 1.124 52 Y CA 1.467 59.556 58.100 -0.019 0.000 1.178 52 Y CB -0.651 37.795 38.460 -0.023 0.000 1.010 52 Y HN 0.331 nan 8.280 nan 0.000 0.536 53 D N -0.163 120.367 120.400 0.216 0.000 2.097 53 D HA -0.134 4.505 4.640 -0.002 0.000 0.197 53 D C 2.035 178.391 176.300 0.094 0.000 0.984 53 D CA 1.264 55.341 54.000 0.129 0.000 0.826 53 D CB -0.110 40.754 40.800 0.107 0.000 0.973 53 D HN 0.244 nan 8.370 nan 0.000 0.460 54 K N 0.559 121.040 120.400 0.135 0.000 2.063 54 K HA -0.090 4.228 4.320 -0.002 0.000 0.208 54 K C 2.097 178.678 176.600 -0.033 0.000 1.048 54 K CA 1.223 57.560 56.287 0.083 0.000 0.928 54 K CB -0.104 32.527 32.500 0.219 0.000 0.713 54 K HN 0.033 nan 8.250 nan 0.000 0.442 55 A N 1.588 124.498 122.820 0.150 0.000 1.933 55 A HA -0.188 4.130 4.320 -0.002 0.000 0.218 55 A C 1.729 179.278 177.584 -0.059 0.000 1.175 55 A CA 1.404 53.456 52.037 0.025 0.000 0.628 55 A CB -0.310 18.843 19.000 0.256 0.000 0.814 55 A HN 0.297 nan 8.150 nan 0.000 0.444 56 E N -0.662 119.528 120.200 -0.017 0.000 2.478 56 E HA -0.072 4.277 4.350 -0.002 0.000 0.198 56 E C 1.131 177.703 176.600 -0.047 0.000 1.046 56 E CA 0.669 57.049 56.400 -0.033 0.000 0.870 56 E CB 0.006 29.700 29.700 -0.011 0.000 0.818 56 E HN 0.557 nan 8.360 nan 0.000 0.527 57 K N 0.102 120.464 120.400 -0.064 0.000 2.402 57 K HA 0.203 4.522 4.320 -0.002 0.000 0.204 57 K C 0.142 176.672 176.600 -0.116 0.000 1.056 57 K CA -0.169 56.075 56.287 -0.071 0.000 1.069 57 K CB 0.767 33.237 32.500 -0.050 0.000 0.888 57 K HN 0.008 nan 8.250 nan 0.000 0.546 58 L N 3.194 124.308 121.223 -0.182 0.000 2.530 58 L HA 0.051 4.389 4.340 -0.002 0.000 0.273 58 L C -1.693 175.088 176.870 -0.148 0.000 1.141 58 L CA -1.142 53.556 54.840 -0.237 0.000 0.905 58 L CB 0.388 42.206 42.059 -0.401 0.000 1.202 58 L HN -0.161 nan 8.230 nan 0.000 0.473 59 P HA -0.196 nan 4.420 nan 0.000 0.221 59 P C 0.681 177.937 177.300 -0.073 0.000 1.141 59 P CA 1.238 64.291 63.100 -0.079 0.000 0.794 59 P CB 0.230 31.889 31.700 -0.068 0.000 0.764 60 E N -2.272 117.872 120.200 -0.093 0.000 2.489 60 E HA 0.026 4.375 4.350 -0.002 0.000 0.193 60 E C -0.137 176.429 176.600 -0.057 0.000 1.057 60 E CA -0.089 56.268 56.400 -0.071 0.000 0.866 60 E CB -0.098 29.555 29.700 -0.078 0.000 0.916 60 E HN 0.196 nan 8.360 nan 0.000 0.500 61 c N 2.028 120.589 118.600 -0.065 0.000 2.246 61 c HA 0.215 4.784 4.570 -0.002 0.000 0.329 61 c C 1.228 175.300 174.090 -0.031 0.000 1.221 61 c CA -1.042 55.261 56.329 -0.043 0.000 1.697 61 c CB -0.016 42.463 42.510 -0.052 0.000 2.312 61 c HN 0.370 nan 8.230 nan 0.000 0.509 62 K N 2.173 122.561 120.400 -0.019 0.000 2.223 62 K HA 0.169 4.488 4.320 -0.002 0.000 0.223 62 K C 0.994 177.585 176.600 -0.014 0.000 0.844 62 K CA 1.312 57.590 56.287 -0.014 0.000 1.014 62 K CB -0.151 32.345 32.500 -0.006 0.000 0.655 62 K HN 0.822 nan 8.250 nan 0.000 0.737 63 G N -1.628 107.166 108.800 -0.010 0.000 2.672 63 G HA2 0.435 4.394 3.960 -0.002 0.000 0.292 63 G HA3 0.435 4.394 3.960 -0.002 0.000 0.292 63 G C 0.177 175.073 174.900 -0.007 0.000 1.375 63 G CA -0.693 44.401 45.100 -0.010 0.000 0.890 63 G HN 0.242 nan 8.290 nan 0.000 0.476 64 I N -1.066 119.499 120.570 -0.009 0.000 4.273 64 I HA -0.275 3.894 4.170 -0.002 0.000 0.095 64 I C 1.610 177.726 176.117 -0.002 0.000 0.589 64 I CA 1.846 63.142 61.300 -0.006 0.000 1.003 64 I CB -1.059 36.938 38.000 -0.004 0.000 0.890 64 I HN 0.452 nan 8.210 nan 0.000 0.194 65 L N 1.383 122.607 121.223 0.002 0.000 2.978 65 L HA 0.139 4.478 4.340 -0.002 0.000 0.239 65 L C 1.460 178.336 176.870 0.010 0.000 1.293 65 L CA 0.572 55.417 54.840 0.008 0.000 1.085 65 L CB -0.155 41.909 42.059 0.009 0.000 1.432 65 L HN 0.407 nan 8.230 nan 0.000 0.512 66 S N -2.540 113.161 115.700 0.003 0.000 2.539 66 S HA 0.134 4.602 4.470 -0.002 0.000 0.221 66 S C 1.028 175.625 174.600 -0.006 0.000 0.987 66 S CA -0.149 58.052 58.200 0.002 0.000 0.929 66 S CB 0.433 63.629 63.200 -0.007 0.000 0.832 66 S HN 0.309 nan 8.310 nan 0.000 0.492 67 G N 2.416 111.211 108.800 -0.008 0.000 2.527 67 G HA2 0.438 4.397 3.960 -0.002 0.000 0.248 67 G HA3 0.438 4.397 3.960 -0.002 0.000 0.248 67 G C -1.811 173.072 174.900 -0.028 0.000 1.231 67 G CA -1.360 43.726 45.100 -0.023 0.000 0.838 67 G HN 0.122 nan 8.290 nan 0.000 0.570 68 P HA -0.108 nan 4.420 nan 0.000 0.219 68 P C 0.910 178.157 177.300 -0.089 0.000 1.146 68 P CA 1.181 64.045 63.100 -0.393 0.000 0.808 68 P CB 0.072 30.948 31.700 -1.373 0.000 0.779 69 Y N -1.014 119.226 120.300 -0.100 0.000 2.337 69 Y HA -0.071 4.478 4.550 -0.002 0.000 0.293 69 Y C 2.028 177.961 175.900 0.056 0.000 1.123 69 Y CA 0.470 58.615 58.100 0.076 0.000 1.201 69 Y CB -0.036 38.492 38.460 0.113 0.000 1.011 69 Y HN -0.155 nan 8.280 nan 0.000 0.545 70 V N -3.491 116.528 119.914 0.175 0.000 3.605 70 V HA 0.196 4.315 4.120 -0.002 0.000 0.284 70 V C 0.162 176.281 176.094 0.042 0.000 1.386 70 V CA -0.237 62.120 62.300 0.096 0.000 1.053 70 V CB -0.119 31.750 31.823 0.077 0.000 0.857 70 V HN 0.149 nan 8.190 nan 0.000 0.436 71 N N 2.781 121.502 118.700 0.034 0.000 2.402 71 N HA 0.178 4.917 4.740 -0.002 0.000 0.252 71 N C -0.101 175.401 175.510 -0.014 0.000 1.118 71 N CA 0.358 53.422 53.050 0.024 0.000 0.945 71 N CB 0.624 39.138 38.487 0.044 0.000 1.147 71 N HN 0.434 nan 8.380 nan 0.000 0.495 72 T N 4.623 119.152 114.554 -0.042 0.000 2.870 72 T HA 0.173 4.522 4.350 -0.002 0.000 0.300 72 T C -0.040 174.635 174.700 -0.042 0.000 0.989 72 T CA 0.244 62.268 62.100 -0.128 0.000 1.139 72 T CB -0.101 68.725 68.868 -0.070 0.000 0.920 72 T HN 0.412 nan 8.240 nan 0.000 0.537 73 Y N 0.319 120.691 120.300 0.120 0.000 2.699 73 Y HA 0.802 5.350 4.550 -0.002 0.000 0.326 73 Y C 0.274 176.262 175.900 0.146 0.000 1.141 73 Y CA -2.058 56.111 58.100 0.116 0.000 1.246 73 Y CB 0.568 39.094 38.460 0.110 0.000 1.426 73 Y HN 0.451 nan 8.280 nan 0.000 0.559 74 S N 0.808 116.779 115.700 0.451 0.000 2.456 74 S HA 0.655 5.124 4.470 -0.002 0.000 0.316 74 S C -1.488 173.326 174.600 0.357 0.000 1.089 74 S CA -0.439 57.930 58.200 0.283 0.000 1.101 74 S CB -0.516 62.769 63.200 0.142 0.000 0.995 74 S HN 0.763 nan 8.310 nan 0.000 0.468 75 Y N 1.628 122.057 120.300 0.216 0.000 2.655 75 Y HA 0.740 5.289 4.550 -0.002 0.000 0.336 75 Y C -1.440 174.519 175.900 0.099 0.000 1.154 75 Y CA -1.148 57.041 58.100 0.147 0.000 1.055 75 Y CB 1.169 39.755 38.460 0.208 0.000 1.295 75 Y HN 0.471 nan 8.280 nan 0.000 0.465 76 D N 0.840 121.357 120.400 0.195 0.000 2.738 76 D HA 0.354 4.992 4.640 -0.002 0.000 0.237 76 D C -1.738 174.700 176.300 0.231 0.000 1.123 76 D CA -0.317 53.719 54.000 0.061 0.000 0.856 76 D CB 2.627 43.444 40.800 0.028 0.000 1.552 76 D HN 0.908 nan 8.370 nan 0.000 0.480 77 c N 3.926 122.623 118.600 0.163 0.000 2.362 77 c HA 0.612 5.181 4.570 -0.002 0.000 0.309 77 c C -0.678 173.457 174.090 0.075 0.000 1.110 77 c CA -0.121 56.305 56.329 0.162 0.000 1.485 77 c CB -0.717 41.925 42.510 0.221 0.000 1.949 77 c HN 0.494 nan 8.230 nan 0.000 0.419 78 T N 4.351 118.937 114.554 0.054 0.000 2.791 78 T HA 0.360 4.708 4.350 -0.002 0.000 0.288 78 T C -0.319 174.396 174.700 0.024 0.000 0.999 78 T CA 0.110 62.229 62.100 0.031 0.000 0.952 78 T CB 0.838 69.719 68.868 0.022 0.000 0.938 78 T HN 0.764 nan 8.240 nan 0.000 0.444 79 D N 2.605 123.017 120.400 0.019 0.000 2.699 79 D HA -0.119 4.519 4.640 -0.002 0.000 0.239 79 D C 1.148 177.456 176.300 0.013 0.000 1.136 79 D CA 1.620 55.629 54.000 0.014 0.000 0.668 79 D CB -1.109 39.697 40.800 0.010 0.000 1.060 79 D HN 1.128 nan 8.370 nan 0.000 0.429 80 G N -0.283 108.527 108.800 0.016 0.000 2.179 80 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.257 80 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.257 80 G C 0.190 175.096 174.900 0.009 0.000 1.010 80 G CA 0.695 45.802 45.100 0.011 0.000 0.736 80 G HN 0.486 nan 8.290 nan 0.000 0.513 81 K N -0.420 119.991 120.400 0.019 0.000 2.292 81 K HA 0.667 4.986 4.320 -0.002 0.000 0.257 81 K C -0.011 176.611 176.600 0.036 0.000 0.940 81 K CA -0.766 55.531 56.287 0.017 0.000 0.811 81 K CB 1.723 34.232 32.500 0.015 0.000 1.120 81 K HN 0.126 nan 8.250 nan 0.000 0.428 82 L N 2.227 123.464 121.223 0.023 0.000 2.307 82 L HA 0.446 4.785 4.340 -0.002 0.000 0.284 82 L C 0.069 176.961 176.870 0.037 0.000 1.023 82 L CA -0.554 54.313 54.840 0.045 0.000 0.810 82 L CB 1.838 43.888 42.059 -0.016 0.000 1.231 82 L HN 0.699 nan 8.230 nan 0.000 0.423 83 T N 0.279 114.883 114.554 0.083 0.000 2.928 83 T HA 0.403 4.751 4.350 -0.002 0.000 0.296 83 T C -0.576 174.171 174.700 0.078 0.000 1.000 83 T CA -0.587 61.544 62.100 0.052 0.000 0.989 83 T CB 1.058 69.952 68.868 0.043 0.000 1.005 83 T HN 0.508 nan 8.240 nan 0.000 0.442 84 c N 4.462 123.073 118.600 0.019 0.000 2.435 84 c HA 0.467 5.035 4.570 -0.002 0.000 0.375 84 c C 1.648 175.757 174.090 0.032 0.000 1.281 84 c CA -0.654 55.680 56.329 0.008 0.000 1.963 84 c CB -0.208 42.251 42.510 -0.085 0.000 2.490 84 c HN 0.964 nan 8.230 nan 0.000 0.557 85 N N 0.790 119.528 118.700 0.064 0.000 2.414 85 N HA 0.010 4.749 4.740 -0.002 0.000 0.177 85 N C 0.008 175.547 175.510 0.049 0.000 1.062 85 N CA 0.199 53.280 53.050 0.053 0.000 0.890 85 N CB -0.094 38.428 38.487 0.058 0.000 1.070 85 N HN 0.698 nan 8.380 nan 0.000 0.454 86 D N 1.804 122.243 120.400 0.064 0.000 2.548 86 D HA -0.082 4.557 4.640 -0.002 0.000 0.231 86 D C 1.295 177.619 176.300 0.039 0.000 1.142 86 D CA 0.764 54.801 54.000 0.061 0.000 0.866 86 D CB 1.000 41.848 40.800 0.079 0.000 1.190 86 D HN 0.423 nan 8.370 nan 0.000 0.469 87 Q N 1.769 121.590 119.800 0.036 0.000 2.579 87 Q HA 0.053 4.391 4.340 -0.002 0.000 0.198 87 Q C 1.318 177.333 176.000 0.024 0.000 0.769 87 Q CA -0.355 55.463 55.803 0.026 0.000 0.861 87 Q CB -0.125 28.627 28.738 0.022 0.000 1.227 87 Q HN 0.169 nan 8.270 nan 0.000 0.615 88 K N 0.821 121.235 120.400 0.024 0.000 2.365 88 K HA 0.082 4.401 4.320 -0.002 0.000 0.197 88 K C 0.347 176.960 176.600 0.022 0.000 1.042 88 K CA 0.860 57.158 56.287 0.020 0.000 0.987 88 K CB 0.224 32.734 32.500 0.016 0.000 0.779 88 K HN 0.052 nan 8.250 nan 0.000 0.484 89 D N 1.755 122.174 120.400 0.032 0.000 2.631 89 D HA 0.057 4.696 4.640 -0.002 0.000 0.227 89 D C 0.293 176.618 176.300 0.043 0.000 1.146 89 D CA -0.073 53.948 54.000 0.036 0.000 1.009 89 D CB 0.248 41.076 40.800 0.048 0.000 1.057 89 D HN -0.102 nan 8.370 nan 0.000 0.509 90 K N 0.553 120.972 120.400 0.031 0.000 2.242 90 K HA -0.193 4.125 4.320 -0.002 0.000 0.206 90 K C 1.846 178.480 176.600 0.057 0.000 1.045 90 K CA 0.639 56.949 56.287 0.037 0.000 0.930 90 K CB -0.995 31.512 32.500 0.011 0.000 0.726 90 K HN 0.454 nan 8.250 nan 0.000 0.462 91 c N 1.326 119.950 118.600 0.040 0.000 2.476 91 c HA -0.007 4.562 4.570 -0.002 0.000 0.278 91 c C 2.415 176.575 174.090 0.118 0.000 1.274 91 c CA 0.628 56.988 56.329 0.052 0.000 1.713 91 c CB -0.451 42.066 42.510 0.012 0.000 2.039 91 c HN 0.446 nan 8.230 nan 0.000 0.484 92 K N 0.255 120.719 120.400 0.108 0.000 2.097 92 K HA -0.153 4.166 4.320 -0.002 0.000 0.206 92 K C 1.840 178.502 176.600 0.104 0.000 1.049 92 K CA 1.468 57.848 56.287 0.154 0.000 0.933 92 K CB -0.440 32.160 32.500 0.167 0.000 0.717 92 K HN 0.486 nan 8.250 nan 0.000 0.442 93 L N 0.517 121.785 121.223 0.076 0.000 2.083 93 L HA -0.146 4.193 4.340 -0.002 0.000 0.209 93 L C 2.045 178.916 176.870 0.002 0.000 1.083 93 L CA 1.457 56.308 54.840 0.019 0.000 0.752 93 L CB -0.407 41.677 42.059 0.041 0.000 0.899 93 L HN 0.065 nan 8.230 nan 0.000 0.433 94 F N -0.092 119.815 119.950 -0.071 0.000 2.146 94 F HA -0.181 4.345 4.527 -0.002 0.000 0.298 94 F C 2.156 177.890 175.800 -0.110 0.000 1.096 94 F CA 1.827 59.779 58.000 -0.079 0.000 1.275 94 F CB -0.172 38.793 39.000 -0.058 0.000 1.008 94 F HN 0.042 nan 8.300 nan 0.000 0.480 95 I N -0.971 119.624 120.570 0.042 0.000 2.394 95 I HA -0.292 3.877 4.170 -0.002 0.000 0.251 95 I C 2.709 178.670 176.117 -0.260 0.000 1.136 95 I CA 0.965 62.229 61.300 -0.060 0.000 1.425 95 I CB -0.677 37.376 38.000 0.088 0.000 1.079 95 I HN 0.357 nan 8.210 nan 0.000 0.425 96 c N 1.165 119.456 118.600 -0.515 0.000 2.435 96 c HA -0.100 4.469 4.570 -0.002 0.000 0.279 96 c C 2.483 176.240 174.090 -0.555 0.000 1.321 96 c CA 1.142 56.829 56.329 -1.070 0.000 1.752 96 c CB -1.435 40.495 42.510 -0.967 0.000 1.959 96 c HN 0.488 nan 8.230 nan 0.000 0.500 97 N N -0.593 117.868 118.700 -0.398 0.000 2.300 97 N HA -0.088 4.651 4.740 -0.002 0.000 0.179 97 N C 1.714 177.024 175.510 -0.335 0.000 1.016 97 N CA 1.434 54.287 53.050 -0.329 0.000 0.876 97 N CB -0.161 38.140 38.487 -0.311 0.000 0.979 97 N HN 0.549 nan 8.380 nan 0.000 0.432 98 c N 1.248 119.611 118.600 -0.395 0.000 2.413 98 c HA -0.093 4.476 4.570 -0.002 0.000 0.276 98 c C 2.179 176.135 174.090 -0.223 0.000 1.236 98 c CA 0.656 56.782 56.329 -0.338 0.000 1.735 98 c CB -0.767 41.567 42.510 -0.294 0.000 2.031 98 c HN 0.459 nan 8.230 nan 0.000 0.474 99 D N -0.079 120.206 120.400 -0.191 0.000 2.149 99 D HA -0.097 4.542 4.640 -0.002 0.000 0.201 99 D C 2.271 178.535 176.300 -0.059 0.000 0.972 99 D CA 0.838 54.784 54.000 -0.090 0.000 0.835 99 D CB -0.529 40.311 40.800 0.067 0.000 0.966 99 D HN 0.490 nan 8.370 nan 0.000 0.476 100 R N 0.387 120.787 120.500 -0.166 0.000 2.073 100 R HA -0.098 4.240 4.340 -0.002 0.000 0.234 100 R C 1.944 178.157 176.300 -0.144 0.000 1.134 100 R CA 1.602 57.607 56.100 -0.158 0.000 0.952 100 R CB -0.223 29.976 30.300 -0.170 0.000 0.850 100 R HN 0.037 nan 8.270 nan 0.000 0.433 101 T N 0.586 115.049 114.554 -0.152 0.000 2.708 101 T HA -0.112 4.236 4.350 -0.002 0.000 0.266 101 T C 1.800 176.407 174.700 -0.155 0.000 1.037 101 T CA 1.407 63.425 62.100 -0.136 0.000 1.146 101 T CB -0.307 68.479 68.868 -0.137 0.000 0.865 101 T HN 0.470 nan 8.240 nan 0.000 0.435 102 A N 1.406 124.114 122.820 -0.186 0.000 1.902 102 A HA 0.179 4.497 4.320 -0.002 0.000 0.217 102 A C 2.631 179.791 177.584 -0.707 0.000 1.181 102 A CA 1.794 53.604 52.037 -0.377 0.000 0.623 102 A CB -1.077 17.743 19.000 -0.300 0.000 0.818 102 A HN 0.504 nan 8.150 nan 0.000 0.443 103 A N -0.811 121.740 122.820 -0.448 0.000 1.969 103 A HA -0.062 4.257 4.320 -0.002 0.000 0.218 103 A C 2.228 179.651 177.584 -0.267 0.000 1.169 103 A CA 1.751 53.510 52.037 -0.464 0.000 0.635 103 A CB -0.469 18.356 19.000 -0.291 0.000 0.810 103 A HN 0.542 nan 8.150 nan 0.000 0.445 104 M N -1.769 117.724 119.600 -0.179 0.000 2.193 104 M HA -0.082 4.397 4.480 -0.002 0.000 0.265 104 M C 2.423 178.698 176.300 -0.041 0.000 1.071 104 M CA 1.085 56.331 55.300 -0.090 0.000 1.140 104 M CB -0.459 32.097 32.600 -0.073 0.000 1.369 104 M HN 0.607 nan 8.290 nan 0.000 0.423 105 c N 0.450 119.023 118.600 -0.045 0.000 2.413 105 c HA -0.182 4.386 4.570 -0.002 0.000 0.276 105 c C 2.638 176.828 174.090 0.165 0.000 1.248 105 c CA 0.805 57.161 56.329 0.046 0.000 1.742 105 c CB -1.003 41.538 42.510 0.052 0.000 2.017 105 c HN 0.462 nan 8.230 nan 0.000 0.481 106 F N 1.755 121.615 119.950 -0.150 0.000 2.161 106 F HA -0.024 4.502 4.527 -0.002 0.000 0.300 106 F C 2.589 178.335 175.800 -0.091 0.000 1.089 106 F CA 1.247 59.122 58.000 -0.209 0.000 1.282 106 F CB -1.510 37.177 39.000 -0.522 0.000 1.010 106 F HN 0.321 nan 8.300 nan 0.000 0.485 107 A N -0.199 122.690 122.820 0.115 0.000 1.898 107 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 107 A C 2.154 179.777 177.584 0.065 0.000 1.181 107 A CA 1.363 53.444 52.037 0.073 0.000 0.620 107 A CB -0.513 18.501 19.000 0.025 0.000 0.819 107 A HN 0.343 nan 8.150 nan 0.000 0.442 108 K N -0.390 120.042 120.400 0.054 0.000 2.426 108 K HA 0.322 4.640 4.320 -0.002 0.000 0.193 108 K C 0.605 177.235 176.600 0.049 0.000 1.028 108 K CA 0.308 56.620 56.287 0.042 0.000 1.047 108 K CB 0.057 32.573 32.500 0.026 0.000 0.821 108 K HN 0.430 nan 8.250 nan 0.000 0.513 109 A N 2.533 125.391 122.820 0.063 0.000 2.302 109 A HA 0.389 4.708 4.320 -0.002 0.000 0.285 109 A C -2.454 175.165 177.584 0.059 0.000 1.105 109 A CA -1.468 50.597 52.037 0.047 0.000 0.816 109 A CB 0.153 19.169 19.000 0.026 0.000 1.067 109 A HN -0.088 nan 8.150 nan 0.000 0.489 110 P HA 0.170 nan 4.420 nan 0.000 0.276 110 P C -1.270 176.086 177.300 0.093 0.000 1.243 110 P CA 0.448 63.594 63.100 0.078 0.000 0.768 110 P CB 0.101 31.837 31.700 0.061 0.000 0.856 111 Y N 4.599 124.906 120.300 0.012 0.000 2.404 111 Y HA 0.418 4.966 4.550 -0.002 0.000 0.344 111 Y C -0.224 175.739 175.900 0.106 0.000 0.970 111 Y CA -0.325 57.782 58.100 0.011 0.000 1.180 111 Y CB 0.271 38.702 38.460 -0.049 0.000 1.138 111 Y HN 0.256 nan 8.280 nan 0.000 0.510 112 I N 6.818 127.483 120.570 0.158 0.000 2.359 112 I HA 0.154 4.323 4.170 -0.002 0.000 0.284 112 I C 0.742 176.910 176.117 0.085 0.000 1.018 112 I CA -0.279 61.101 61.300 0.133 0.000 1.173 112 I CB 1.388 39.426 38.000 0.064 0.000 1.326 112 I HN 0.672 nan 8.210 nan 0.000 0.462 113 E N 4.292 124.595 120.200 0.172 0.000 2.455 113 E HA -0.192 4.157 4.350 -0.002 0.000 0.202 113 E C 1.839 178.447 176.600 0.012 0.000 1.045 113 E CA 0.866 57.351 56.400 0.142 0.000 0.872 113 E CB 0.189 30.002 29.700 0.188 0.000 0.792 113 E HN 0.820 nan 8.360 nan 0.000 0.542 114 A N 1.300 124.104 122.820 -0.027 0.000 2.067 114 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 114 A C 1.499 178.996 177.584 -0.145 0.000 1.156 114 A CA 0.631 52.634 52.037 -0.057 0.000 0.683 114 A CB -0.228 18.750 19.000 -0.037 0.000 0.808 114 A HN 0.174 nan 8.150 nan 0.000 0.455 115 N N -0.078 118.459 118.700 -0.272 0.000 2.276 115 N HA 0.047 4.786 4.740 -0.002 0.000 0.212 115 N C -0.410 174.525 175.510 -0.958 0.000 1.127 115 N CA -0.276 52.462 53.050 -0.521 0.000 0.834 115 N CB 0.131 38.303 38.487 -0.525 0.000 1.014 115 N HN 0.333 nan 8.380 nan 0.000 0.491 116 N N 0.133 118.486 118.700 -0.578 0.000 2.362 116 N HA 0.139 4.878 4.740 -0.002 0.000 0.298 116 N C -0.915 174.511 175.510 -0.141 0.000 1.048 116 N CA -0.355 52.410 53.050 -0.475 0.000 0.858 116 N CB 0.400 38.830 38.487 -0.095 0.000 1.218 116 N HN 0.093 nan 8.380 nan 0.000 0.488 117 H N 1.150 120.129 119.070 -0.151 0.000 2.756 117 H HA -0.172 4.384 4.556 -0.001 0.000 0.315 117 H C 0.375 175.644 175.328 -0.099 0.000 1.210 117 H CA 0.412 56.409 56.048 -0.085 0.000 1.150 117 H CB -1.385 28.348 29.762 -0.049 0.000 1.463 117 H HN 0.392 nan 8.280 nan 0.000 0.427 118 I N 0.552 121.074 120.570 -0.079 0.000 3.576 118 I HA -0.050 4.118 4.170 -0.002 0.000 0.231 118 I C 1.309 177.407 176.117 -0.033 0.000 1.331 118 I CA 0.390 61.642 61.300 -0.079 0.000 1.063 118 I CB 0.226 38.152 38.000 -0.123 0.000 1.517 118 I HN 0.474 nan 8.210 nan 0.000 0.817 119 D N 1.968 122.348 120.400 -0.033 0.000 2.217 119 D HA 0.223 4.862 4.640 -0.002 0.000 0.243 119 D C -2.003 174.283 176.300 -0.023 0.000 1.054 119 D CA -1.739 52.249 54.000 -0.020 0.000 0.838 119 D CB 2.447 43.236 40.800 -0.018 0.000 1.162 119 D HN 0.045 nan 8.370 nan 0.000 0.472 120 P HA -0.229 nan 4.420 nan 0.000 0.219 120 P C 0.975 178.263 177.300 -0.019 0.000 1.158 120 P CA 1.282 64.370 63.100 -0.020 0.000 0.895 120 P CB 0.206 31.897 31.700 -0.015 0.000 0.792 121 N N -0.562 118.129 118.700 -0.014 0.000 2.184 121 N HA -0.193 4.545 4.740 -0.002 0.000 0.190 121 N C 1.475 176.978 175.510 -0.011 0.000 1.011 121 N CA 1.219 54.262 53.050 -0.011 0.000 0.867 121 N CB -0.714 37.767 38.487 -0.010 0.000 0.993 121 N HN 0.339 nan 8.380 nan 0.000 0.433 122 R N -0.234 120.257 120.500 -0.015 0.000 2.328 122 R HA 0.090 4.428 4.340 -0.002 0.000 0.207 122 R C 0.515 176.811 176.300 -0.005 0.000 1.056 122 R CA 0.435 56.527 56.100 -0.014 0.000 1.016 122 R CB -0.117 30.168 30.300 -0.026 0.000 0.872 122 R HN 0.220 nan 8.270 nan 0.000 0.471 123 c N 0.712 119.307 118.600 -0.009 0.000 2.638 123 c HA 0.301 4.869 4.570 -0.002 0.000 0.282 123 c C 0.476 174.562 174.090 -0.007 0.000 1.473 123 c CA -0.847 55.479 56.329 -0.005 0.000 1.781 123 c CB -0.752 41.740 42.510 -0.030 0.000 2.780 123 c HN 0.273 nan 8.230 nan 0.000 0.531 124 K N 0.000 120.400 120.400 -0.000 0.000 2.780 124 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 124 K CA 0.000 56.287 56.287 0.001 0.000 0.838 124 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543