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 1p7o_1_E DATA FIRST_RESID 1 DATA SEQUENCE NLLQFRNMIK cTIPGREPLL AFSNYGcYcG KGGSGTPVDE LDRccQTHDN DATA SEQUENCE cYDKAEKLPE cKGILSGPYF NTYSYDcTDG KLTcNDQNDK cKLFIcNcDR DATA SEQUENCE TAAMcFAKAP YNEAYNHFNR QLcK 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 0.000 175.510 175.510 0.000 0.000 1.280 1 N CA 0.000 52.984 53.050 -0.110 0.000 0.885 1 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 2 L N 0.399 121.638 121.223 0.026 0.000 2.081 2 L HA -0.150 4.190 4.340 0.000 0.000 0.212 2 L C 2.330 179.277 176.870 0.130 0.000 1.080 2 L CA 1.477 56.371 54.840 0.090 0.000 0.754 2 L CB -0.508 41.514 42.059 -0.061 0.000 0.893 2 L HN 0.502 nan 8.230 nan 0.000 0.433 3 L N -0.896 120.379 121.223 0.086 0.000 2.141 3 L HA -0.210 4.130 4.340 0.000 0.000 0.209 3 L C 2.647 179.562 176.870 0.074 0.000 1.094 3 L CA 1.158 56.044 54.840 0.077 0.000 0.763 3 L CB -0.444 41.659 42.059 0.074 0.000 0.908 3 L HN 0.365 nan 8.230 nan 0.000 0.437 4 Q N -0.888 118.944 119.800 0.054 0.000 2.123 4 Q HA -0.194 4.146 4.340 0.000 0.000 0.199 4 Q C 2.144 178.188 176.000 0.073 0.000 0.966 4 Q CA 1.311 57.148 55.803 0.056 0.000 0.845 4 Q CB -0.150 28.510 28.738 -0.128 0.000 0.907 4 Q HN 0.354 nan 8.270 nan 0.000 0.439 5 F N 1.963 121.894 119.950 -0.031 0.000 2.126 5 F HA -0.196 4.331 4.527 0.000 0.000 0.299 5 F C 2.324 178.078 175.800 -0.077 0.000 1.096 5 F CA 1.617 59.585 58.000 -0.054 0.000 1.255 5 F CB -0.244 38.754 39.000 -0.003 0.000 0.997 5 F HN -0.110 nan 8.300 nan 0.000 0.479 6 R N 0.325 120.736 120.500 -0.148 0.000 2.081 6 R HA -0.185 4.155 4.340 0.000 0.000 0.235 6 R C 1.982 178.202 176.300 -0.132 0.000 1.131 6 R CA 1.861 57.841 56.100 -0.201 0.000 0.960 6 R CB -0.505 29.768 30.300 -0.046 0.000 0.856 6 R HN 0.242 nan 8.270 nan 0.000 0.436 7 N N 0.301 118.982 118.700 -0.031 0.000 2.309 7 N HA -0.107 4.633 4.740 0.000 0.000 0.182 7 N C 1.710 177.234 175.510 0.022 0.000 1.018 7 N CA 1.310 54.383 53.050 0.038 0.000 0.876 7 N CB -0.066 38.511 38.487 0.151 0.000 0.972 7 N HN 0.365 nan 8.380 nan 0.000 0.434 8 M N 0.163 119.721 119.600 -0.070 0.000 2.175 8 M HA -0.040 4.440 4.480 0.000 0.000 0.264 8 M C 1.814 178.023 176.300 -0.152 0.000 1.063 8 M CA 1.093 56.332 55.300 -0.101 0.000 1.119 8 M CB -0.171 32.325 32.600 -0.174 0.000 1.377 8 M HN 0.062 nan 8.290 nan 0.000 0.415 9 I N -0.063 120.344 120.570 -0.273 0.000 2.353 9 I HA -0.256 3.914 4.170 0.000 0.000 0.248 9 I C 2.192 178.258 176.117 -0.085 0.000 1.119 9 I CA 1.006 62.150 61.300 -0.261 0.000 1.417 9 I CB -0.473 37.306 38.000 -0.368 0.000 1.078 9 I HN 0.226 nan 8.210 nan 0.000 0.421 10 K N 0.161 120.532 120.400 -0.050 0.000 2.211 10 K HA -0.166 4.154 4.320 0.000 0.000 0.203 10 K C 2.226 178.830 176.600 0.006 0.000 1.050 10 K CA 1.174 57.459 56.287 -0.002 0.000 0.945 10 K CB -0.522 31.984 32.500 0.010 0.000 0.732 10 K HN 0.428 nan 8.250 nan 0.000 0.451 11 c N 1.583 120.186 118.600 0.005 0.000 2.476 11 c HA -0.081 4.489 4.570 0.000 0.000 0.278 11 c C 2.983 177.074 174.090 0.003 0.000 1.274 11 c CA 1.774 58.116 56.329 0.022 0.000 1.713 11 c CB -0.835 41.709 42.510 0.056 0.000 2.039 11 c HN 0.641 nan 8.230 nan 0.000 0.484 12 T N -1.846 112.695 114.554 -0.023 0.000 3.081 12 T HA 0.265 4.615 4.350 0.000 0.000 0.255 12 T C 0.603 175.302 174.700 -0.002 0.000 1.113 12 T CA 0.623 62.710 62.100 -0.023 0.000 1.082 12 T CB -0.344 68.491 68.868 -0.055 0.000 0.939 12 T HN 0.538 nan 8.240 nan 0.000 0.506 13 I N 1.360 121.936 120.570 0.010 0.000 2.796 13 I HA 0.294 4.464 4.170 0.000 0.000 0.277 13 I C -2.219 173.913 176.117 0.025 0.000 1.331 13 I CA -2.172 59.150 61.300 0.036 0.000 0.983 13 I CB 1.964 40.025 38.000 0.102 0.000 1.410 13 I HN -0.143 nan 8.210 nan 0.000 0.561 14 P HA -0.230 nan 4.420 nan 0.000 0.219 14 P C 1.740 179.037 177.300 -0.005 0.000 1.161 14 P CA 1.860 64.962 63.100 0.004 0.000 0.909 14 P CB 0.258 31.959 31.700 0.001 0.000 0.793 15 G N -1.111 107.679 108.800 -0.016 0.000 2.403 15 G HA2 -0.128 3.832 3.960 0.000 0.000 0.216 15 G HA3 -0.128 3.832 3.960 0.000 0.000 0.216 15 G C 0.862 175.733 174.900 -0.048 0.000 1.154 15 G CA 0.193 45.274 45.100 -0.032 0.000 0.784 15 G HN 0.193 nan 8.290 nan 0.000 0.538 16 R N 0.640 121.103 120.500 -0.062 0.000 2.539 16 R HA 0.235 4.575 4.340 0.000 0.000 0.275 16 R C -0.614 175.657 176.300 -0.048 0.000 1.077 16 R CA -0.487 55.554 56.100 -0.098 0.000 1.097 16 R CB 1.106 31.283 30.300 -0.205 0.000 1.018 16 R HN 0.124 nan 8.270 nan 0.000 0.483 17 E N 3.778 123.940 120.200 -0.063 0.000 2.105 17 E HA 0.162 4.512 4.350 0.000 0.000 0.285 17 E C -2.014 174.572 176.600 -0.025 0.000 1.055 17 E CA -2.399 53.986 56.400 -0.025 0.000 0.843 17 E CB 1.254 30.941 29.700 -0.022 0.000 1.067 17 E HN 0.196 nan 8.360 nan 0.000 0.398 18 P HA -0.185 nan 4.420 nan 0.000 0.217 18 P C 0.868 178.235 177.300 0.113 0.000 1.151 18 P CA 1.221 64.429 63.100 0.180 0.000 0.849 18 P CB 0.134 31.919 31.700 0.141 0.000 0.787 19 L N -2.108 119.149 121.223 0.057 0.000 2.362 19 L HA -0.105 4.235 4.340 0.000 0.000 0.219 19 L C 2.109 178.996 176.870 0.029 0.000 1.134 19 L CA 0.917 55.790 54.840 0.056 0.000 0.807 19 L CB -0.523 41.568 42.059 0.053 0.000 0.927 19 L HN 0.026 nan 8.230 nan 0.000 0.447 20 L N -1.598 119.612 121.223 -0.022 0.000 2.357 20 L HA 0.135 4.475 4.340 0.000 0.000 0.211 20 L C 2.471 179.274 176.870 -0.111 0.000 1.075 20 L CA 0.573 55.398 54.840 -0.025 0.000 0.830 20 L CB -0.266 41.778 42.059 -0.026 0.000 0.996 20 L HN 0.139 nan 8.230 nan 0.000 0.467 21 A N -0.688 121.954 122.820 -0.296 0.000 2.014 21 A HA 0.127 4.447 4.320 0.000 0.000 0.210 21 A C 1.243 178.529 177.584 -0.497 0.000 1.188 21 A CA 0.484 52.203 52.037 -0.530 0.000 0.731 21 A CB -0.038 18.246 19.000 -1.193 0.000 0.858 21 A HN 0.318 nan 8.150 nan 0.000 0.464 22 F N -0.468 119.483 119.950 0.002 0.000 2.668 22 F HA 0.327 4.854 4.527 -0.000 0.000 0.301 22 F C 1.803 177.605 175.800 0.004 0.000 1.106 22 F CA 0.011 57.975 58.000 -0.060 0.000 1.289 22 F CB 0.263 39.164 39.000 -0.165 0.000 1.006 22 F HN 0.027 nan 8.300 nan 0.000 0.535 23 S N -0.079 115.692 115.700 0.119 0.000 2.456 23 S HA 0.064 4.534 4.470 0.000 0.000 0.224 23 S C 1.103 175.749 174.600 0.076 0.000 1.035 23 S CA 0.598 58.860 58.200 0.104 0.000 0.940 23 S CB 0.015 63.262 63.200 0.078 0.000 0.799 23 S HN 0.306 nan 8.310 nan 0.000 0.508 24 N N 0.387 119.089 118.700 0.002 0.000 2.588 24 N HA 0.160 4.900 4.740 0.000 0.000 0.298 24 N C -1.387 174.133 175.510 0.016 0.000 1.718 24 N CA -0.150 52.897 53.050 -0.006 0.000 0.888 24 N CB 0.680 39.123 38.487 -0.075 0.000 1.389 24 N HN 0.295 nan 8.380 nan 0.000 0.491 25 Y N 1.526 121.798 120.300 -0.047 0.000 2.326 25 Y HA 0.454 5.004 4.550 0.000 0.000 0.337 25 Y C 1.285 177.149 175.900 -0.061 0.000 1.023 25 Y CA 0.706 58.774 58.100 -0.054 0.000 1.143 25 Y CB 0.561 38.976 38.460 -0.074 0.000 1.183 25 Y HN 0.473 nan 8.280 nan 0.000 0.485 26 G N 3.222 111.765 108.800 -0.429 0.000 2.582 26 G HA2 -0.341 3.619 3.960 0.000 0.000 0.288 26 G HA3 -0.341 3.619 3.960 0.000 0.000 0.288 26 G C 0.765 175.519 174.900 -0.243 0.000 1.247 26 G CA 0.137 44.893 45.100 -0.572 0.000 0.972 26 G HN 0.836 nan 8.290 nan 0.000 0.557 27 c N -1.638 116.854 118.600 -0.179 0.000 2.674 27 c HA 0.429 4.999 4.570 0.000 0.000 0.276 27 c C 2.077 176.059 174.090 -0.180 0.000 1.300 27 c CA 1.305 57.575 56.329 -0.098 0.000 1.732 27 c CB -0.857 41.597 42.510 -0.094 0.000 2.076 27 c HN 0.505 nan 8.230 nan 0.000 0.548 28 Y N -0.634 119.669 120.300 0.004 0.000 2.483 28 Y HA 0.259 4.809 4.550 -0.000 0.000 0.258 28 Y C 1.524 177.471 175.900 0.078 0.000 1.083 28 Y CA -0.396 57.730 58.100 0.043 0.000 1.283 28 Y CB -0.302 38.177 38.460 0.033 0.000 1.178 28 Y HN 0.133 nan 8.280 nan 0.000 0.515 29 c N 1.320 120.050 118.600 0.216 0.000 2.637 29 c HA 0.480 5.050 4.570 0.000 0.000 0.418 29 c C 1.628 175.821 174.090 0.172 0.000 1.319 29 c CA 0.576 57.016 56.329 0.186 0.000 1.949 29 c CB -0.297 42.303 42.510 0.151 0.000 2.639 29 c HN 0.881 nan 8.230 nan 0.000 0.594 30 G N 2.178 111.092 108.800 0.189 0.000 2.141 30 G HA2 -0.151 3.809 3.960 0.000 0.000 0.231 30 G HA3 -0.151 3.809 3.960 0.000 0.000 0.231 30 G C -0.147 174.845 174.900 0.153 0.000 0.984 30 G CA 0.045 45.244 45.100 0.165 0.000 0.660 30 G HN 0.779 nan 8.290 nan 0.000 0.525 31 K N -1.815 118.686 120.400 0.168 0.000 7.330 31 K HA 0.272 4.592 4.320 0.000 0.000 0.618 31 K C 0.491 177.160 176.600 0.115 0.000 2.584 31 K CA 1.999 58.389 56.287 0.172 0.000 1.988 31 K CB -1.267 31.370 32.500 0.229 0.000 2.207 31 K HN 2.456 nan 8.250 nan 0.000 0.233 32 G N 0.520 109.368 108.800 0.081 0.000 3.435 32 G HA2 0.337 4.297 3.960 0.000 0.000 0.683 32 G HA3 0.337 4.297 3.960 0.000 0.000 0.683 32 G C 0.332 175.170 174.900 -0.104 0.000 1.189 32 G CA 0.456 45.563 45.100 0.012 0.000 1.069 32 G HN 0.973 nan 8.290 nan 0.000 0.508 33 G N 0.880 109.579 108.800 -0.168 0.000 3.387 33 G HA2 1.021 4.981 3.960 0.000 0.000 0.195 33 G HA3 1.021 4.981 3.960 0.000 0.000 0.195 33 G C 0.970 175.482 174.900 -0.647 0.000 1.853 33 G CA 1.331 46.107 45.100 -0.541 0.000 0.879 33 G HN 2.814 nan 8.290 nan 0.000 0.651 34 S N -2.454 113.003 115.700 -0.405 0.000 3.799 34 S HA 0.364 4.834 4.470 0.000 0.000 0.726 34 S C 0.853 175.345 174.600 -0.180 0.000 1.480 34 S CA 0.597 58.697 58.200 -0.166 0.000 1.488 34 S CB -1.285 61.851 63.200 -0.107 0.000 0.408 34 S HN 3.004 nan 8.310 nan 0.000 0.868 35 G N 0.769 109.578 108.800 0.015 0.000 2.750 35 G HA2 0.241 4.201 3.960 0.000 0.000 0.228 35 G HA3 0.241 4.201 3.960 0.000 0.000 0.228 35 G C -0.135 174.896 174.900 0.218 0.000 1.367 35 G CA 0.183 45.327 45.100 0.074 0.000 0.871 35 G HN 2.248 nan 8.290 nan 0.000 0.560 36 T N 2.986 117.630 114.554 0.150 0.000 2.794 36 T HA 0.616 4.966 4.350 0.000 0.000 0.280 36 T C -2.305 172.453 174.700 0.098 0.000 0.987 36 T CA -0.597 61.574 62.100 0.119 0.000 0.993 36 T CB 1.841 70.731 68.868 0.036 0.000 0.939 36 T HN 0.553 nan 8.240 nan 0.000 0.449 37 P HA 0.013 nan 4.420 nan 0.000 0.264 37 P C 1.195 178.432 177.300 -0.105 0.000 1.183 37 P CA -0.248 62.846 63.100 -0.010 0.000 0.763 37 P CB 0.418 32.050 31.700 -0.113 0.000 0.807 38 V N -0.210 119.565 119.914 -0.230 0.000 2.719 38 V HA 0.016 4.136 4.120 0.000 0.000 0.252 38 V C 0.478 176.451 176.094 -0.202 0.000 1.065 38 V CA 1.643 63.706 62.300 -0.395 0.000 1.086 38 V CB -1.056 30.187 31.823 -0.967 0.000 0.700 38 V HN 0.615 nan 8.190 nan 0.000 0.467 39 D N -2.343 118.020 120.400 -0.062 0.000 2.851 39 D HA 0.143 4.783 4.640 0.000 0.000 0.339 39 D C 0.887 177.211 176.300 0.040 0.000 1.347 39 D CA -0.087 53.943 54.000 0.050 0.000 0.888 39 D CB 0.886 41.801 40.800 0.192 0.000 1.431 39 D HN -0.020 nan 8.370 nan 0.000 0.509 40 E N -0.528 119.700 120.200 0.046 0.000 2.070 40 E HA -0.172 4.178 4.350 0.000 0.000 0.197 40 E C 1.883 178.491 176.600 0.014 0.000 1.004 40 E CA 0.990 57.404 56.400 0.023 0.000 0.805 40 E CB 0.001 29.718 29.700 0.027 0.000 0.744 40 E HN 0.440 nan 8.360 nan 0.000 0.451 41 L N 0.900 122.127 121.223 0.007 0.000 1.989 41 L HA -0.240 4.100 4.340 0.000 0.000 0.211 41 L C 2.294 179.119 176.870 -0.074 0.000 1.071 41 L CA 1.947 56.726 54.840 -0.103 0.000 0.749 41 L CB -0.376 41.498 42.059 -0.308 0.000 0.890 41 L HN 0.233 nan 8.230 nan 0.000 0.431 42 D N -0.287 120.149 120.400 0.059 0.000 2.182 42 D HA -0.197 4.443 4.640 0.000 0.000 0.201 42 D C 2.262 178.563 176.300 0.001 0.000 0.986 42 D CA 1.141 55.188 54.000 0.078 0.000 0.847 42 D CB 0.110 40.946 40.800 0.059 0.000 0.942 42 D HN 0.254 nan 8.370 nan 0.000 0.467 43 R N -0.429 120.052 120.500 -0.031 0.000 2.083 43 R HA -0.110 4.230 4.340 0.000 0.000 0.237 43 R C 2.692 178.969 176.300 -0.038 0.000 1.137 43 R CA 1.469 57.525 56.100 -0.074 0.000 0.951 43 R CB -0.808 29.465 30.300 -0.046 0.000 0.851 43 R HN 0.267 nan 8.270 nan 0.000 0.434 44 c N 0.155 118.772 118.600 0.028 0.000 2.385 44 c HA -0.223 4.347 4.570 0.000 0.000 0.275 44 c C 2.994 177.192 174.090 0.180 0.000 1.207 44 c CA 0.528 56.931 56.329 0.123 0.000 1.760 44 c CB -0.978 41.690 42.510 0.263 0.000 2.051 44 c HN 0.646 nan 8.230 nan 0.000 0.467 45 c N -0.424 118.275 118.600 0.166 0.000 2.446 45 c HA -0.143 4.427 4.570 0.000 0.000 0.277 45 c C 2.760 176.931 174.090 0.135 0.000 1.275 45 c CA 1.246 57.701 56.329 0.210 0.000 1.727 45 c CB -1.591 41.029 42.510 0.184 0.000 2.010 45 c HN 0.710 nan 8.230 nan 0.000 0.486 46 Q N 0.661 120.431 119.800 -0.050 0.000 2.050 46 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 46 Q C 2.043 177.966 176.000 -0.128 0.000 0.980 46 Q CA 2.143 57.769 55.803 -0.294 0.000 0.840 46 Q CB -0.229 28.015 28.738 -0.822 0.000 0.898 46 Q HN 0.601 nan 8.270 nan 0.000 0.424 47 T N 0.210 114.712 114.554 -0.086 0.000 2.803 47 T HA -0.197 4.153 4.350 0.000 0.000 0.269 47 T C 1.487 176.161 174.700 -0.043 0.000 1.052 47 T CA 1.339 63.405 62.100 -0.057 0.000 1.136 47 T CB -0.384 68.460 68.868 -0.040 0.000 0.864 47 T HN 0.459 nan 8.240 nan 0.000 0.467 48 H N 0.910 119.902 119.070 -0.131 0.000 2.389 48 H HA -0.090 4.466 4.556 0.000 0.000 0.299 48 H C 1.653 176.794 175.328 -0.312 0.000 1.081 48 H CA 1.402 57.291 56.048 -0.265 0.000 1.345 48 H CB 0.102 29.692 29.762 -0.287 0.000 1.393 48 H HN 0.268 nan 8.280 nan 0.000 0.520 49 D N 0.323 120.627 120.400 -0.161 0.000 2.084 49 D HA -0.148 4.492 4.640 0.000 0.000 0.194 49 D C 1.930 178.200 176.300 -0.050 0.000 0.990 49 D CA 0.958 54.892 54.000 -0.109 0.000 0.826 49 D CB -0.635 40.219 40.800 0.089 0.000 0.971 49 D HN 0.507 nan 8.370 nan 0.000 0.453 50 N N -0.037 118.647 118.700 -0.027 0.000 2.037 50 N HA -0.208 4.532 4.740 0.000 0.000 0.196 50 N C 1.994 177.523 175.510 0.032 0.000 1.034 50 N CA 1.312 54.366 53.050 0.006 0.000 0.861 50 N CB -0.272 38.207 38.487 -0.014 0.000 1.039 50 N HN 0.156 nan 8.380 nan 0.000 0.427 51 c N 0.304 118.889 118.600 -0.024 0.000 2.398 51 c HA -0.176 4.394 4.570 0.000 0.000 0.276 51 c C 2.365 176.584 174.090 0.215 0.000 1.222 51 c CA 0.676 57.022 56.329 0.029 0.000 1.746 51 c CB -1.466 40.956 42.510 -0.146 0.000 2.039 51 c HN 0.465 nan 8.230 nan 0.000 0.470 52 Y N 1.186 121.407 120.300 -0.131 0.000 2.224 52 Y HA -0.095 4.455 4.550 -0.000 0.000 0.289 52 Y C 2.320 178.219 175.900 -0.002 0.000 1.146 52 Y CA 1.594 59.649 58.100 -0.074 0.000 1.182 52 Y CB -1.079 37.308 38.460 -0.121 0.000 0.983 52 Y HN 0.419 nan 8.280 nan 0.000 0.524 53 D N -0.081 120.418 120.400 0.164 0.000 2.104 53 D HA -0.156 4.484 4.640 0.000 0.000 0.194 53 D C 2.048 178.386 176.300 0.063 0.000 0.994 53 D CA 1.442 55.495 54.000 0.089 0.000 0.830 53 D CB -0.135 40.706 40.800 0.069 0.000 0.959 53 D HN 0.327 nan 8.370 nan 0.000 0.452 54 K N 0.690 121.154 120.400 0.106 0.000 2.057 54 K HA -0.007 4.313 4.320 0.000 0.000 0.206 54 K C 2.193 178.743 176.600 -0.083 0.000 1.050 54 K CA 1.058 57.378 56.287 0.055 0.000 0.935 54 K CB -0.112 32.511 32.500 0.205 0.000 0.715 54 K HN 0.016 nan 8.250 nan 0.000 0.439 55 A N 2.083 124.935 122.820 0.054 0.000 1.917 55 A HA -0.232 4.088 4.320 0.000 0.000 0.219 55 A C 1.760 179.263 177.584 -0.136 0.000 1.182 55 A CA 1.647 53.627 52.037 -0.094 0.000 0.633 55 A CB -0.464 18.621 19.000 0.142 0.000 0.819 55 A HN 0.348 nan 8.150 nan 0.000 0.448 56 E N -0.660 119.495 120.200 -0.075 0.000 2.472 56 E HA -0.102 4.248 4.350 0.000 0.000 0.200 56 E C 1.311 177.860 176.600 -0.084 0.000 1.046 56 E CA 0.867 57.221 56.400 -0.076 0.000 0.871 56 E CB -0.030 29.638 29.700 -0.053 0.000 0.806 56 E HN 0.625 nan 8.360 nan 0.000 0.533 57 K N -0.066 120.266 120.400 -0.113 0.000 2.380 57 K HA 0.190 4.510 4.320 0.000 0.000 0.198 57 K C 0.262 176.770 176.600 -0.153 0.000 1.070 57 K CA -0.180 56.041 56.287 -0.110 0.000 1.040 57 K CB 0.756 33.204 32.500 -0.086 0.000 0.903 57 K HN 0.001 nan 8.250 nan 0.000 0.549 58 L N 3.187 124.265 121.223 -0.242 0.000 2.513 58 L HA 0.008 4.348 4.340 0.000 0.000 0.272 58 L C -1.628 175.142 176.870 -0.166 0.000 1.187 58 L CA -0.968 53.705 54.840 -0.279 0.000 0.895 58 L CB 0.410 42.199 42.059 -0.450 0.000 1.147 58 L HN -0.115 nan 8.230 nan 0.000 0.483 59 P HA -0.193 nan 4.420 nan 0.000 0.217 59 P C 0.865 178.121 177.300 -0.073 0.000 1.148 59 P CA 1.130 64.181 63.100 -0.082 0.000 0.828 59 P CB 0.302 31.962 31.700 -0.066 0.000 0.783 60 E N -1.897 118.252 120.200 -0.086 0.000 2.409 60 E HA -0.067 4.283 4.350 0.000 0.000 0.198 60 E C 0.061 176.630 176.600 -0.053 0.000 1.024 60 E CA 0.435 56.799 56.400 -0.060 0.000 0.861 60 E CB -0.646 29.021 29.700 -0.055 0.000 0.788 60 E HN 0.224 nan 8.360 nan 0.000 0.521 61 c N 2.233 120.788 118.600 -0.075 0.000 2.225 61 c HA 0.475 5.045 4.570 0.000 0.000 0.323 61 c C -0.088 173.976 174.090 -0.043 0.000 1.164 61 c CA -0.880 55.415 56.329 -0.057 0.000 1.565 61 c CB -1.243 41.218 42.510 -0.082 0.000 2.124 61 c HN 0.282 nan 8.230 nan 0.000 0.461 62 K N 2.480 122.866 120.400 -0.024 0.000 2.555 62 K HA 0.856 5.176 4.320 0.000 0.000 0.279 62 K C -0.397 176.199 176.600 -0.006 0.000 0.986 62 K CA -0.451 55.825 56.287 -0.018 0.000 0.880 62 K CB 1.549 34.038 32.500 -0.020 0.000 1.474 62 K HN 1.019 nan 8.250 nan 0.000 0.433 63 G N 0.795 109.593 108.800 -0.003 0.000 2.587 63 G HA2 -0.024 3.936 3.960 0.000 0.000 0.686 63 G HA3 -0.024 3.936 3.960 0.000 0.000 0.686 63 G C -0.717 174.189 174.900 0.012 0.000 1.236 63 G CA -0.868 44.234 45.100 0.004 0.000 0.820 63 G HN 0.645 nan 8.290 nan 0.000 0.645 64 I N 1.678 122.255 120.570 0.012 0.000 2.752 64 I HA 0.084 4.254 4.170 0.000 0.000 0.289 64 I C 1.664 177.801 176.117 0.034 0.000 1.197 64 I CA 0.386 61.696 61.300 0.018 0.000 1.432 64 I CB 0.198 38.202 38.000 0.007 0.000 1.359 64 I HN 0.707 nan 8.210 nan 0.000 0.571 65 L N 5.030 126.288 121.223 0.060 0.000 3.634 65 L HA -0.249 4.091 4.340 0.000 0.000 0.423 65 L C 1.195 178.120 176.870 0.093 0.000 1.253 65 L CA 0.546 55.452 54.840 0.109 0.000 0.885 65 L CB -1.630 40.480 42.059 0.086 0.000 1.789 65 L HN 0.893 nan 8.230 nan 0.000 0.904 66 S N -2.540 113.196 115.700 0.060 0.000 2.540 66 S HA 0.238 4.708 4.470 0.000 0.000 0.218 66 S C 1.142 175.748 174.600 0.011 0.000 0.977 66 S CA 0.224 58.445 58.200 0.036 0.000 0.918 66 S CB 0.723 63.932 63.200 0.015 0.000 0.806 66 S HN 0.531 nan 8.310 nan 0.000 0.496 67 G N 3.110 111.916 108.800 0.010 0.000 2.554 67 G HA2 0.375 4.335 3.960 0.000 0.000 0.238 67 G HA3 0.375 4.335 3.960 0.000 0.000 0.238 67 G C -1.079 173.744 174.900 -0.127 0.000 1.259 67 G CA -1.130 43.929 45.100 -0.069 0.000 0.843 67 G HN 0.187 nan 8.290 nan 0.000 0.582 68 P HA -0.171 nan 4.420 nan 0.000 0.220 68 P C 0.826 177.917 177.300 -0.349 0.000 1.148 68 P CA 1.107 63.904 63.100 -0.505 0.000 0.803 68 P CB 0.155 31.059 31.700 -1.326 0.000 0.782 69 Y N -0.732 119.248 120.300 -0.533 0.000 2.220 69 Y HA -0.053 4.497 4.550 0.000 0.000 0.291 69 Y C 2.087 177.670 175.900 -0.528 0.000 1.129 69 Y CA 1.272 59.018 58.100 -0.590 0.000 1.161 69 Y CB -0.933 36.898 38.460 -1.047 0.000 0.997 69 Y HN -0.133 nan 8.280 nan 0.000 0.522 70 F N -1.859 118.169 119.950 0.130 0.000 2.706 70 F HA 0.210 4.737 4.527 -0.000 0.000 0.308 70 F C 0.603 176.405 175.800 0.004 0.000 1.095 70 F CA -0.802 57.233 58.000 0.058 0.000 1.244 70 F CB -0.446 38.590 39.000 0.059 0.000 1.063 70 F HN -0.198 nan 8.300 nan 0.000 0.582 71 N N 1.485 120.256 118.700 0.118 0.000 2.399 71 N HA 0.010 4.750 4.740 0.000 0.000 0.259 71 N C -0.527 174.981 175.510 -0.004 0.000 1.160 71 N CA 0.371 53.465 53.050 0.073 0.000 0.946 71 N CB 0.441 38.968 38.487 0.067 0.000 1.156 71 N HN -0.077 nan 8.380 nan 0.000 0.489 72 T N 5.315 119.861 114.554 -0.014 0.000 2.752 72 T HA 0.152 4.502 4.350 0.000 0.000 0.295 72 T C -0.053 174.626 174.700 -0.036 0.000 0.923 72 T CA 0.035 62.068 62.100 -0.111 0.000 1.112 72 T CB -0.374 68.474 68.868 -0.034 0.000 0.884 72 T HN 0.352 nan 8.240 nan 0.000 0.525 73 Y N 0.861 121.228 120.300 0.113 0.000 2.545 73 Y HA 0.775 5.325 4.550 -0.000 0.000 0.324 73 Y C 0.422 176.423 175.900 0.169 0.000 1.220 73 Y CA -2.095 56.076 58.100 0.118 0.000 1.290 73 Y CB 0.462 38.980 38.460 0.097 0.000 1.355 73 Y HN 0.411 nan 8.280 nan 0.000 0.516 74 S N 1.234 117.197 115.700 0.439 0.000 2.442 74 S HA 0.652 5.122 4.470 0.000 0.000 0.297 74 S C -1.318 173.507 174.600 0.376 0.000 1.131 74 S CA -0.388 57.998 58.200 0.310 0.000 1.092 74 S CB -0.579 62.717 63.200 0.159 0.000 0.998 74 S HN 0.792 nan 8.310 nan 0.000 0.478 75 Y N 1.708 122.116 120.300 0.179 0.000 2.725 75 Y HA 0.725 5.275 4.550 0.000 0.000 0.333 75 Y C -1.601 174.350 175.900 0.085 0.000 1.242 75 Y CA -1.074 57.096 58.100 0.117 0.000 1.059 75 Y CB 1.091 39.640 38.460 0.148 0.000 1.306 75 Y HN 0.503 nan 8.280 nan 0.000 0.454 76 D N 0.461 120.800 120.400 -0.100 0.000 2.753 76 D HA 0.333 4.973 4.640 0.000 0.000 0.224 76 D C -1.932 174.381 176.300 0.022 0.000 1.213 76 D CA -0.274 53.603 54.000 -0.206 0.000 0.833 76 D CB 2.837 43.581 40.800 -0.092 0.000 1.607 76 D HN 0.945 nan 8.370 nan 0.000 0.463 77 c N 3.364 121.953 118.600 -0.017 0.000 2.321 77 c HA 0.735 5.305 4.570 0.000 0.000 0.323 77 c C -0.883 173.218 174.090 0.018 0.000 1.191 77 c CA 0.093 56.464 56.329 0.071 0.000 1.455 77 c CB -0.461 42.126 42.510 0.129 0.000 2.083 77 c HN 0.504 nan 8.230 nan 0.000 0.442 78 T N 4.580 119.145 114.554 0.018 0.000 2.879 78 T HA 0.342 4.692 4.350 0.000 0.000 0.290 78 T C -0.283 174.423 174.700 0.009 0.000 0.993 78 T CA -0.027 62.077 62.100 0.006 0.000 0.975 78 T CB 1.161 70.028 68.868 -0.002 0.000 0.981 78 T HN 0.789 nan 8.240 nan 0.000 0.439 79 D N 2.147 122.551 120.400 0.007 0.000 2.689 79 D HA -0.193 4.447 4.640 0.000 0.000 0.237 79 D C 1.241 177.546 176.300 0.008 0.000 1.148 79 D CA 1.931 55.934 54.000 0.006 0.000 0.656 79 D CB -1.102 39.700 40.800 0.003 0.000 1.050 79 D HN 1.317 nan 8.370 nan 0.000 0.426 80 G N -0.098 108.709 108.800 0.012 0.000 2.155 80 G HA2 -0.348 3.612 3.960 0.000 0.000 0.257 80 G HA3 -0.348 3.612 3.960 0.000 0.000 0.257 80 G C 0.328 175.236 174.900 0.012 0.000 0.983 80 G CA 1.039 46.146 45.100 0.012 0.000 0.676 80 G HN 0.551 nan 8.290 nan 0.000 0.528 81 K N -0.648 119.763 120.400 0.018 0.000 2.318 81 K HA 0.735 5.055 4.320 0.000 0.000 0.249 81 K C -0.121 176.503 176.600 0.040 0.000 0.942 81 K CA -0.896 55.402 56.287 0.017 0.000 0.808 81 K CB 1.819 34.325 32.500 0.010 0.000 1.189 81 K HN 0.093 nan 8.250 nan 0.000 0.428 82 L N 1.754 123.000 121.223 0.038 0.000 2.307 82 L HA 0.422 4.762 4.340 0.000 0.000 0.284 82 L C -0.507 176.402 176.870 0.065 0.000 1.023 82 L CA -0.507 54.381 54.840 0.081 0.000 0.810 82 L CB 1.891 43.977 42.059 0.046 0.000 1.231 82 L HN 0.600 nan 8.230 nan 0.000 0.423 83 T N 1.281 115.901 114.554 0.111 0.000 2.840 83 T HA 0.250 4.600 4.350 0.000 0.000 0.287 83 T C -0.534 174.230 174.700 0.107 0.000 0.991 83 T CA -0.374 61.769 62.100 0.072 0.000 0.964 83 T CB 1.024 69.920 68.868 0.046 0.000 0.954 83 T HN 0.472 nan 8.240 nan 0.000 0.438 84 c N 4.139 122.767 118.600 0.046 0.000 2.349 84 c HA 0.244 4.814 4.570 0.000 0.000 0.348 84 c C 1.609 175.726 174.090 0.044 0.000 1.223 84 c CA -0.897 55.454 56.329 0.036 0.000 1.746 84 c CB -1.026 41.443 42.510 -0.068 0.000 2.360 84 c HN 0.800 nan 8.230 nan 0.000 0.533 85 N N 1.353 120.100 118.700 0.078 0.000 2.398 85 N HA -0.002 4.738 4.740 0.000 0.000 0.188 85 N C 0.020 175.564 175.510 0.056 0.000 1.122 85 N CA 0.328 53.412 53.050 0.057 0.000 0.866 85 N CB 0.096 38.614 38.487 0.052 0.000 0.970 85 N HN 0.720 nan 8.380 nan 0.000 0.462 86 D N 1.020 121.459 120.400 0.065 0.000 2.389 86 D HA 0.085 4.725 4.640 0.000 0.000 0.247 86 D C 0.857 177.183 176.300 0.043 0.000 1.128 86 D CA 0.504 54.543 54.000 0.064 0.000 0.884 86 D CB 1.502 42.350 40.800 0.081 0.000 1.194 86 D HN 0.208 nan 8.370 nan 0.000 0.441 87 Q N 1.494 121.318 119.800 0.040 0.000 2.534 87 Q HA 0.005 4.345 4.340 0.000 0.000 0.207 87 Q C 1.528 177.546 176.000 0.031 0.000 0.735 87 Q CA -0.253 55.568 55.803 0.031 0.000 0.904 87 Q CB 0.093 28.846 28.738 0.025 0.000 1.294 87 Q HN 0.411 nan 8.270 nan 0.000 0.553 88 N N 0.837 119.555 118.700 0.031 0.000 2.272 88 N HA -0.146 4.594 4.740 0.000 0.000 0.185 88 N C -0.203 175.326 175.510 0.031 0.000 1.014 88 N CA 0.821 53.888 53.050 0.027 0.000 0.870 88 N CB 0.336 38.839 38.487 0.027 0.000 0.975 88 N HN 0.033 nan 8.380 nan 0.000 0.433 89 D N 0.078 120.502 120.400 0.041 0.000 2.438 89 D HA 0.144 4.784 4.640 0.000 0.000 0.257 89 D C 0.224 176.556 176.300 0.053 0.000 1.148 89 D CA -0.330 53.697 54.000 0.044 0.000 0.902 89 D CB 0.999 41.831 40.800 0.055 0.000 1.062 89 D HN 0.049 nan 8.370 nan 0.000 0.518 90 K N 1.183 121.609 120.400 0.043 0.000 2.103 90 K HA -0.149 4.171 4.320 0.000 0.000 0.207 90 K C 1.966 178.613 176.600 0.077 0.000 1.048 90 K CA 1.137 57.456 56.287 0.054 0.000 0.930 90 K CB -0.139 32.380 32.500 0.033 0.000 0.716 90 K HN 0.427 nan 8.250 nan 0.000 0.444 91 c N 1.905 120.536 118.600 0.051 0.000 2.413 91 c HA -0.127 4.443 4.570 0.000 0.000 0.277 91 c C 2.254 176.414 174.090 0.116 0.000 1.228 91 c CA 1.146 57.509 56.329 0.057 0.000 1.731 91 c CB -0.551 41.972 42.510 0.021 0.000 2.042 91 c HN 0.393 nan 8.230 nan 0.000 0.468 92 K N -0.024 120.444 120.400 0.113 0.000 2.152 92 K HA -0.166 4.154 4.320 0.000 0.000 0.206 92 K C 1.771 178.441 176.600 0.116 0.000 1.048 92 K CA 1.414 57.798 56.287 0.162 0.000 0.933 92 K CB -0.363 32.240 32.500 0.173 0.000 0.721 92 K HN 0.515 nan 8.250 nan 0.000 0.447 93 L N 0.314 121.588 121.223 0.086 0.000 2.044 93 L HA -0.087 4.253 4.340 0.000 0.000 0.205 93 L C 1.993 178.874 176.870 0.018 0.000 1.075 93 L CA 1.403 56.262 54.840 0.032 0.000 0.747 93 L CB -0.535 41.554 42.059 0.050 0.000 0.903 93 L HN 0.037 nan 8.230 nan 0.000 0.435 94 F N 0.321 120.239 119.950 -0.053 0.000 2.043 94 F HA -0.284 4.243 4.527 0.000 0.000 0.297 94 F C 2.287 178.039 175.800 -0.080 0.000 1.121 94 F CA 2.314 60.280 58.000 -0.058 0.000 1.199 94 F CB -0.334 38.642 39.000 -0.039 0.000 0.968 94 F HN 0.061 nan 8.300 nan 0.000 0.478 95 I N -0.673 119.990 120.570 0.154 0.000 2.151 95 I HA -0.407 3.763 4.170 0.000 0.000 0.243 95 I C 2.830 178.839 176.117 -0.180 0.000 1.080 95 I CA 1.472 62.801 61.300 0.048 0.000 1.339 95 I CB -0.853 37.229 38.000 0.137 0.000 1.039 95 I HN 0.422 nan 8.210 nan 0.000 0.409 96 c N 1.293 119.619 118.600 -0.457 0.000 2.413 96 c HA -0.161 4.409 4.570 0.000 0.000 0.277 96 c C 2.707 176.472 174.090 -0.542 0.000 1.265 96 c CA 1.297 56.986 56.329 -1.066 0.000 1.752 96 c CB -1.382 40.552 42.510 -0.961 0.000 1.998 96 c HN 0.503 nan 8.230 nan 0.000 0.489 97 N N -0.064 118.419 118.700 -0.361 0.000 2.216 97 N HA -0.084 4.656 4.740 0.000 0.000 0.183 97 N C 1.765 177.098 175.510 -0.294 0.000 1.017 97 N CA 1.654 54.522 53.050 -0.302 0.000 0.861 97 N CB -0.547 37.756 38.487 -0.306 0.000 0.986 97 N HN 0.581 nan 8.380 nan 0.000 0.428 98 c N 1.180 119.592 118.600 -0.313 0.000 2.413 98 c HA -0.115 4.455 4.570 0.000 0.000 0.276 98 c C 2.209 176.223 174.090 -0.127 0.000 1.236 98 c CA 0.585 56.778 56.329 -0.227 0.000 1.735 98 c CB -0.788 41.653 42.510 -0.114 0.000 2.031 98 c HN 0.435 nan 8.230 nan 0.000 0.474 99 D N -0.227 120.095 120.400 -0.130 0.000 2.149 99 D HA -0.087 4.553 4.640 0.000 0.000 0.201 99 D C 2.261 178.520 176.300 -0.068 0.000 0.972 99 D CA 0.798 54.715 54.000 -0.137 0.000 0.835 99 D CB -0.508 40.314 40.800 0.036 0.000 0.966 99 D HN 0.502 nan 8.370 nan 0.000 0.476 100 R N 0.458 120.863 120.500 -0.159 0.000 2.070 100 R HA -0.119 4.221 4.340 0.000 0.000 0.232 100 R C 1.974 178.181 176.300 -0.154 0.000 1.138 100 R CA 1.877 57.884 56.100 -0.155 0.000 0.936 100 R CB -0.457 29.744 30.300 -0.165 0.000 0.839 100 R HN 0.012 nan 8.270 nan 0.000 0.429 101 T N 0.733 115.193 114.554 -0.157 0.000 2.699 101 T HA -0.198 4.152 4.350 0.000 0.000 0.268 101 T C 1.793 176.390 174.700 -0.172 0.000 1.036 101 T CA 1.588 63.601 62.100 -0.144 0.000 1.147 101 T CB -0.380 68.403 68.868 -0.141 0.000 0.862 101 T HN 0.524 nan 8.240 nan 0.000 0.446 102 A N 1.264 123.955 122.820 -0.214 0.000 1.898 102 A HA 0.210 4.530 4.320 0.000 0.000 0.216 102 A C 2.661 179.801 177.584 -0.740 0.000 1.181 102 A CA 1.768 53.566 52.037 -0.400 0.000 0.620 102 A CB -1.092 17.611 19.000 -0.496 0.000 0.819 102 A HN 0.511 nan 8.150 nan 0.000 0.442 103 A N -0.438 122.064 122.820 -0.530 0.000 1.902 103 A HA -0.135 4.185 4.320 0.000 0.000 0.217 103 A C 2.253 179.629 177.584 -0.346 0.000 1.181 103 A CA 1.859 53.545 52.037 -0.584 0.000 0.623 103 A CB -0.551 18.242 19.000 -0.345 0.000 0.818 103 A HN 0.537 nan 8.150 nan 0.000 0.443 104 M N -1.511 117.959 119.600 -0.217 0.000 2.229 104 M HA -0.131 4.349 4.480 0.000 0.000 0.264 104 M C 2.421 178.678 176.300 -0.073 0.000 1.063 104 M CA 1.207 56.438 55.300 -0.115 0.000 1.114 104 M CB -0.572 31.975 32.600 -0.088 0.000 1.387 104 M HN 0.636 nan 8.290 nan 0.000 0.420 105 c N 0.267 118.816 118.600 -0.085 0.000 2.446 105 c HA -0.146 4.424 4.570 0.000 0.000 0.277 105 c C 2.627 176.800 174.090 0.138 0.000 1.275 105 c CA 0.587 56.927 56.329 0.017 0.000 1.727 105 c CB -0.918 41.610 42.510 0.029 0.000 2.010 105 c HN 0.445 nan 8.230 nan 0.000 0.486 106 F N 1.965 121.801 119.950 -0.190 0.000 2.069 106 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 106 F C 2.682 178.414 175.800 -0.113 0.000 1.113 106 F CA 1.312 59.156 58.000 -0.260 0.000 1.214 106 F CB -1.736 36.882 39.000 -0.637 0.000 0.978 106 F HN 0.287 nan 8.300 nan 0.000 0.474 107 A N -0.227 122.653 122.820 0.101 0.000 1.948 107 A HA -0.265 4.055 4.320 0.000 0.000 0.220 107 A C 2.341 179.963 177.584 0.062 0.000 1.177 107 A CA 2.139 54.218 52.037 0.070 0.000 0.636 107 A CB -0.829 18.182 19.000 0.018 0.000 0.815 107 A HN 0.412 nan 8.150 nan 0.000 0.449 108 K N -0.449 119.980 120.400 0.049 0.000 2.228 108 K HA 0.206 4.526 4.320 0.000 0.000 0.202 108 K C 0.848 177.477 176.600 0.048 0.000 1.051 108 K CA 0.697 57.007 56.287 0.038 0.000 0.960 108 K CB -0.226 32.287 32.500 0.022 0.000 0.743 108 K HN 0.402 nan 8.250 nan 0.000 0.458 109 A N 2.541 125.398 122.820 0.061 0.000 2.371 109 A HA 0.371 4.691 4.320 0.000 0.000 0.257 109 A C -2.416 175.210 177.584 0.071 0.000 1.089 109 A CA -1.413 50.656 52.037 0.054 0.000 0.794 109 A CB 0.136 19.158 19.000 0.037 0.000 1.029 109 A HN 0.171 nan 8.150 nan 0.000 0.488 110 P HA 0.147 nan 4.420 nan 0.000 0.269 110 P C -1.174 176.185 177.300 0.098 0.000 1.209 110 P CA 0.400 63.546 63.100 0.077 0.000 0.776 110 P CB 0.189 31.919 31.700 0.051 0.000 0.876 111 Y N 2.614 122.918 120.300 0.006 0.000 2.369 111 Y HA 0.322 4.872 4.550 0.000 0.000 0.337 111 Y C 0.087 176.016 175.900 0.048 0.000 0.961 111 Y CA -0.661 57.438 58.100 -0.001 0.000 1.186 111 Y CB 0.566 38.998 38.460 -0.047 0.000 1.139 111 Y HN 0.231 nan 8.280 nan 0.000 0.494 112 N N 5.330 123.925 118.700 -0.175 0.000 2.645 112 N HA 0.063 4.803 4.740 0.000 0.000 0.233 112 N C 0.452 175.798 175.510 -0.273 0.000 1.058 112 N CA 0.129 53.041 53.050 -0.229 0.000 0.942 112 N CB 0.494 38.697 38.487 -0.475 0.000 1.210 112 N HN 0.852 nan 8.380 nan 0.000 0.512 113 E N 1.735 121.913 120.200 -0.038 0.000 2.233 113 E HA -0.237 4.113 4.350 0.000 0.000 0.199 113 E C 1.412 177.999 176.600 -0.022 0.000 1.004 113 E CA 1.439 57.901 56.400 0.103 0.000 0.819 113 E CB 0.056 29.866 29.700 0.183 0.000 0.738 113 E HN 0.677 nan 8.360 nan 0.000 0.478 114 A N 0.550 123.275 122.820 -0.158 0.000 2.019 114 A HA -0.151 4.169 4.320 0.000 0.000 0.219 114 A C 1.590 179.191 177.584 0.028 0.000 1.164 114 A CA 0.943 52.913 52.037 -0.111 0.000 0.644 114 A CB -0.627 18.249 19.000 -0.207 0.000 0.805 114 A HN 0.391 nan 8.150 nan 0.000 0.449 115 Y N -1.000 119.160 120.300 -0.234 0.000 2.490 115 Y HA 0.056 4.606 4.550 0.000 0.000 0.281 115 Y C 1.012 176.578 175.900 -0.558 0.000 1.174 115 Y CA -0.523 57.309 58.100 -0.446 0.000 1.295 115 Y CB 0.049 37.947 38.460 -0.936 0.000 1.062 115 Y HN 0.276 nan 8.280 nan 0.000 0.522 116 N N 0.460 119.053 118.700 -0.178 0.000 2.530 116 N HA -0.031 4.709 4.740 0.000 0.000 0.273 116 N C -0.189 175.368 175.510 0.079 0.000 1.173 116 N CA 0.456 53.476 53.050 -0.050 0.000 0.967 116 N CB 0.010 38.585 38.487 0.147 0.000 1.109 116 N HN 0.201 nan 8.380 nan 0.000 0.453 117 H N 0.575 119.703 119.070 0.097 0.000 2.756 117 H HA -0.248 4.308 4.556 -0.000 0.000 0.315 117 H C -0.555 174.818 175.328 0.075 0.000 1.210 117 H CA 0.441 56.536 56.048 0.079 0.000 1.150 117 H CB -1.812 27.981 29.762 0.052 0.000 1.463 117 H HN 0.436 nan 8.280 nan 0.000 0.427 118 F N 1.909 121.841 119.950 -0.031 0.000 2.429 118 F HA 0.145 4.672 4.527 -0.000 0.000 0.348 118 F C 1.022 176.799 175.800 -0.038 0.000 1.109 118 F CA -0.561 57.400 58.000 -0.064 0.000 1.232 118 F CB 0.583 39.480 39.000 -0.171 0.000 1.157 118 F HN 0.193 nan 8.300 nan 0.000 0.564 119 N N 4.257 122.560 118.700 -0.663 0.000 2.401 119 N HA 0.094 4.834 4.740 0.000 0.000 0.255 119 N C 0.552 175.893 175.510 -0.281 0.000 1.110 119 N CA -0.192 52.617 53.050 -0.400 0.000 0.949 119 N CB 0.764 39.005 38.487 -0.410 0.000 1.110 119 N HN 0.528 nan 8.380 nan 0.000 0.490 120 R N 1.607 122.089 120.500 -0.030 0.000 2.241 120 R HA -0.013 4.327 4.340 0.000 0.000 0.224 120 R C 1.427 177.728 176.300 0.002 0.000 1.101 120 R CA 0.887 57.016 56.100 0.048 0.000 0.995 120 R CB -0.124 30.191 30.300 0.024 0.000 0.870 120 R HN 0.660 nan 8.270 nan 0.000 0.463 121 Q N -0.032 119.737 119.800 -0.051 0.000 2.234 121 Q HA -0.075 4.265 4.340 0.000 0.000 0.206 121 Q C 1.413 177.394 176.000 -0.032 0.000 0.980 121 Q CA 1.089 56.866 55.803 -0.044 0.000 0.869 121 Q CB 0.003 28.705 28.738 -0.061 0.000 0.912 121 Q HN 0.397 nan 8.270 nan 0.000 0.436 122 L N -0.731 120.465 121.223 -0.045 0.000 2.612 122 L HA 0.014 4.354 4.340 0.000 0.000 0.230 122 L C 1.612 178.543 176.870 0.103 0.000 1.140 122 L CA -0.261 54.581 54.840 0.005 0.000 0.896 122 L CB -0.008 42.016 42.059 -0.058 0.000 1.065 122 L HN 0.125 nan 8.230 nan 0.000 0.447 123 c N -0.496 118.165 118.600 0.102 0.000 2.594 123 c HA 0.040 4.610 4.570 0.000 0.000 0.265 123 c C 1.649 175.766 174.090 0.044 0.000 1.351 123 c CA -0.482 55.900 56.329 0.087 0.000 1.744 123 c CB -0.887 41.654 42.510 0.052 0.000 1.890 123 c HN 0.391 nan 8.230 nan 0.000 0.551 124 K N 0.000 120.418 120.400 0.030 0.000 2.780 124 K HA 0.000 4.320 4.320 0.000 0.000 0.191 124 K CA 0.000 56.300 56.287 0.021 0.000 0.838 124 K CB 0.000 32.507 32.500 0.012 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543