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 1hfy_1_B DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFQ KLKDLKDYGG VSLPEWVcTA FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSR NIcNIScDKF LDDDLTDDIV cAKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.624 176.600 0.041 0.000 1.382 1 E CA 0.000 56.419 56.400 0.032 0.000 0.976 1 E CB 0.000 29.716 29.700 0.026 0.000 0.812 2 Q N 1.425 121.254 119.800 0.048 0.000 2.398 2 Q HA 0.413 4.754 4.340 0.002 0.000 0.251 2 Q C -0.692 175.354 176.000 0.077 0.000 0.999 2 Q CA -0.808 55.039 55.803 0.074 0.000 0.874 2 Q CB 0.915 29.697 28.738 0.074 0.000 1.215 2 Q HN 0.315 nan 8.270 nan 0.000 0.470 3 L N 1.747 123.019 121.223 0.082 0.000 2.456 3 L HA 0.326 4.667 4.340 0.002 0.000 0.257 3 L C 1.001 177.886 176.870 0.025 0.000 1.162 3 L CA 0.182 55.039 54.840 0.027 0.000 0.808 3 L CB 1.012 43.059 42.059 -0.021 0.000 1.136 3 L HN 0.609 nan 8.230 nan 0.000 0.466 4 T N -2.455 112.066 114.554 -0.055 0.000 2.897 4 T HA 0.283 4.634 4.350 0.002 0.000 0.278 4 T C 1.048 175.544 174.700 -0.341 0.000 0.981 4 T CA -0.604 61.449 62.100 -0.079 0.000 0.973 4 T CB 0.823 69.671 68.868 -0.034 0.000 1.092 4 T HN 0.561 nan 8.240 nan 0.000 0.543 5 K N -0.553 119.665 120.400 -0.303 0.000 2.044 5 K HA -0.142 4.179 4.320 0.002 0.000 0.210 5 K C 2.142 178.640 176.600 -0.169 0.000 1.049 5 K CA 1.843 57.915 56.287 -0.359 0.000 0.927 5 K CB -0.628 31.848 32.500 -0.040 0.000 0.713 5 K HN 0.717 nan 8.250 nan 0.000 0.443 6 c N 1.040 119.586 118.600 -0.090 0.000 2.432 6 c HA -0.009 4.562 4.570 0.002 0.000 0.280 6 c C 2.233 176.336 174.090 0.021 0.000 1.353 6 c CA 0.551 56.869 56.329 -0.018 0.000 1.766 6 c CB -0.720 41.764 42.510 -0.044 0.000 1.924 6 c HN 0.560 nan 8.230 nan 0.000 0.509 7 E N 0.035 120.208 120.200 -0.045 0.000 2.072 7 E HA -0.177 4.174 4.350 0.002 0.000 0.191 7 E C 2.237 178.810 176.600 -0.045 0.000 0.985 7 E CA 1.150 57.529 56.400 -0.036 0.000 0.801 7 E CB -0.281 29.390 29.700 -0.049 0.000 0.750 7 E HN 0.482 nan 8.360 nan 0.000 0.452 8 V N 0.618 120.462 119.914 -0.118 0.000 2.427 8 V HA -0.226 3.895 4.120 0.002 0.000 0.248 8 V C 1.887 177.964 176.094 -0.028 0.000 1.051 8 V CA 1.477 63.707 62.300 -0.117 0.000 1.048 8 V CB -0.391 31.279 31.823 -0.254 0.000 0.666 8 V HN 0.222 nan 8.190 nan 0.000 0.456 9 F N 0.821 120.716 119.950 -0.092 0.000 2.095 9 F HA -0.214 4.315 4.527 0.003 0.000 0.298 9 F C 2.542 178.329 175.800 -0.022 0.000 1.104 9 F CA 2.389 60.373 58.000 -0.026 0.000 1.232 9 F CB -0.229 38.764 39.000 -0.012 0.000 0.987 9 F HN 0.226 nan 8.300 nan 0.000 0.475 10 Q N 0.392 120.245 119.800 0.089 0.000 2.083 10 Q HA -0.143 4.198 4.340 0.002 0.000 0.198 10 Q C 2.180 178.146 176.000 -0.057 0.000 0.969 10 Q CA 1.380 57.194 55.803 0.018 0.000 0.838 10 Q CB -0.539 28.232 28.738 0.055 0.000 0.900 10 Q HN 0.463 nan 8.270 nan 0.000 0.436 11 K N 0.478 120.844 120.400 -0.058 0.000 2.148 11 K HA -0.005 4.316 4.320 0.002 0.000 0.204 11 K C 1.670 178.205 176.600 -0.109 0.000 1.050 11 K CA 0.667 56.911 56.287 -0.072 0.000 0.942 11 K CB 0.077 32.541 32.500 -0.060 0.000 0.724 11 K HN 0.181 nan 8.250 nan 0.000 0.446 12 L N 0.824 121.957 121.223 -0.150 0.000 2.685 12 L HA 0.097 4.438 4.340 0.002 0.000 0.233 12 L C 1.400 178.117 176.870 -0.256 0.000 1.173 12 L CA -0.281 54.435 54.840 -0.207 0.000 0.961 12 L CB 0.005 41.944 42.059 -0.200 0.000 1.217 12 L HN -0.099 nan 8.230 nan 0.000 0.478 13 K N 0.967 121.238 120.400 -0.215 0.000 2.160 13 K HA -0.195 4.126 4.320 0.002 0.000 0.206 13 K C 1.230 177.736 176.600 -0.156 0.000 1.047 13 K CA 1.514 57.685 56.287 -0.193 0.000 0.930 13 K CB -0.276 32.145 32.500 -0.131 0.000 0.720 13 K HN 0.393 nan 8.250 nan 0.000 0.450 14 D N 0.393 120.694 120.400 -0.164 0.000 2.221 14 D HA -0.143 4.499 4.640 0.002 0.000 0.204 14 D C 1.624 177.810 176.300 -0.190 0.000 0.982 14 D CA 0.728 54.635 54.000 -0.155 0.000 0.857 14 D CB -0.129 40.568 40.800 -0.172 0.000 0.934 14 D HN 0.166 nan 8.370 nan 0.000 0.475 15 L N -0.176 120.872 121.223 -0.293 0.000 2.567 15 L HA 0.069 4.410 4.340 0.002 0.000 0.225 15 L C 0.966 177.819 176.870 -0.028 0.000 1.119 15 L CA -0.228 54.390 54.840 -0.371 0.000 0.871 15 L CB -0.000 41.432 42.059 -1.045 0.000 1.036 15 L HN -0.099 nan 8.230 nan 0.000 0.459 16 K N 1.659 122.059 120.400 0.001 0.000 2.405 16 K HA -0.164 4.157 4.320 0.002 0.000 0.273 16 K C -0.212 176.490 176.600 0.170 0.000 1.116 16 K CA 0.609 56.961 56.287 0.109 0.000 1.155 16 K CB 0.061 32.572 32.500 0.019 0.000 0.858 16 K HN 0.155 nan 8.250 nan 0.000 0.477 17 D N 1.577 122.116 120.400 0.232 0.000 2.911 17 D HA -0.264 4.377 4.640 0.002 0.000 0.199 17 D C -0.512 175.902 176.300 0.189 0.000 1.041 17 D CA 0.954 55.053 54.000 0.165 0.000 1.013 17 D CB -1.610 39.244 40.800 0.090 0.000 1.093 17 D HN 0.658 nan 8.370 nan 0.000 0.431 18 Y N 1.228 121.643 120.300 0.191 0.000 2.544 18 Y HA 0.327 4.878 4.550 0.002 0.000 0.330 18 Y C 1.675 177.681 175.900 0.177 0.000 1.136 18 Y CA 1.722 59.917 58.100 0.158 0.000 1.417 18 Y CB 0.543 39.079 38.460 0.127 0.000 1.229 18 Y HN 0.223 nan 8.280 nan 0.000 0.532 19 G N 3.419 112.009 108.800 -0.350 0.000 2.180 19 G HA2 -0.174 3.787 3.960 0.002 0.000 0.263 19 G HA3 -0.174 3.787 3.960 0.002 0.000 0.263 19 G C 1.039 175.911 174.900 -0.048 0.000 0.989 19 G CA 0.809 45.812 45.100 -0.162 0.000 0.692 19 G HN 2.124 nan 8.290 nan 0.000 0.526 20 G N -2.872 105.913 108.800 -0.024 0.000 2.175 20 G HA2 -0.045 3.916 3.960 0.002 0.000 0.244 20 G HA3 -0.045 3.916 3.960 0.002 0.000 0.244 20 G C 0.414 175.299 174.900 -0.025 0.000 0.982 20 G CA 0.467 45.556 45.100 -0.018 0.000 0.641 20 G HN 1.680 nan 8.290 nan 0.000 0.527 21 V N 3.043 122.940 119.914 -0.029 0.000 2.427 21 V HA 0.515 4.636 4.120 0.002 0.000 0.268 21 V C 1.241 177.290 176.094 -0.075 0.000 1.046 21 V CA -0.020 62.157 62.300 -0.205 0.000 0.970 21 V CB 0.848 32.273 31.823 -0.663 0.000 1.001 21 V HN 0.841 nan 8.190 nan 0.000 0.476 22 S N 4.965 120.622 115.700 -0.071 0.000 2.589 22 S HA 0.203 4.675 4.470 0.002 0.000 0.265 22 S C 0.948 175.612 174.600 0.105 0.000 1.342 22 S CA -0.546 57.679 58.200 0.042 0.000 1.005 22 S CB 0.841 64.066 63.200 0.042 0.000 0.909 22 S HN 0.488 nan 8.310 nan 0.000 0.555 23 L N 2.187 123.508 121.223 0.163 0.000 2.017 23 L HA 0.063 4.404 4.340 0.002 0.000 0.208 23 L C -0.671 176.313 176.870 0.189 0.000 1.073 23 L CA 1.538 56.471 54.840 0.155 0.000 0.745 23 L CB -1.705 40.294 42.059 -0.101 0.000 0.894 23 L HN 0.618 nan 8.230 nan 0.000 0.432 24 P HA -0.200 nan 4.420 nan 0.000 0.219 24 P C 1.154 178.512 177.300 0.096 0.000 1.146 24 P CA 1.452 64.750 63.100 0.330 0.000 0.808 24 P CB -0.016 31.902 31.700 0.363 0.000 0.779 25 E N -1.173 119.015 120.200 -0.021 0.000 2.208 25 E HA -0.141 4.210 4.350 0.002 0.000 0.193 25 E C 1.945 178.381 176.600 -0.274 0.000 0.988 25 E CA 0.852 57.125 56.400 -0.212 0.000 0.828 25 E CB -0.342 29.181 29.700 -0.294 0.000 0.763 25 E HN 0.399 nan 8.360 nan 0.000 0.478 26 W N 0.176 121.412 121.300 -0.106 0.000 2.418 26 W HA -0.120 4.540 4.660 -0.000 0.000 0.292 26 W C 2.202 178.659 176.519 -0.103 0.000 1.213 26 W CA 0.216 57.487 57.345 -0.124 0.000 1.283 26 W CB -0.106 29.294 29.460 -0.100 0.000 1.119 26 W HN -0.111 nan 8.180 nan 0.000 0.542 27 V N -0.495 119.524 119.914 0.174 0.000 2.407 27 V HA -0.345 3.776 4.120 0.002 0.000 0.248 27 V C 2.096 178.169 176.094 -0.033 0.000 1.055 27 V CA 1.658 64.070 62.300 0.188 0.000 1.049 27 V CB -1.270 30.764 31.823 0.351 0.000 0.662 27 V HN 0.420 nan 8.190 nan 0.000 0.455 28 c N 0.204 118.486 118.600 -0.531 0.000 2.446 28 c HA -0.168 4.403 4.570 0.002 0.000 0.277 28 c C 3.048 176.920 174.090 -0.364 0.000 1.275 28 c CA 1.968 57.572 56.329 -1.209 0.000 1.727 28 c CB -1.140 40.570 42.510 -1.332 0.000 2.010 28 c HN 0.630 nan 8.230 nan 0.000 0.486 29 T N 0.773 115.211 114.554 -0.193 0.000 2.746 29 T HA -0.068 4.283 4.350 0.002 0.000 0.267 29 T C 2.068 176.752 174.700 -0.026 0.000 1.039 29 T CA 1.692 63.745 62.100 -0.078 0.000 1.142 29 T CB -0.475 68.288 68.868 -0.175 0.000 0.866 29 T HN 0.697 nan 8.240 nan 0.000 0.444 30 A N 0.946 123.767 122.820 0.003 0.000 1.930 30 A HA 0.022 4.343 4.320 0.002 0.000 0.217 30 A C 1.978 179.531 177.584 -0.051 0.000 1.175 30 A CA 1.123 53.157 52.037 -0.004 0.000 0.627 30 A CB -0.874 18.177 19.000 0.086 0.000 0.815 30 A HN 0.471 nan 8.150 nan 0.000 0.443 31 F N 0.670 120.468 119.950 -0.253 0.000 2.069 31 F HA -0.219 4.305 4.527 -0.005 0.000 0.298 31 F C 2.396 177.944 175.800 -0.420 0.000 1.113 31 F CA 2.216 59.843 58.000 -0.622 0.000 1.214 31 F CB -0.535 38.141 39.000 -0.539 0.000 0.978 31 F HN 0.389 nan 8.300 nan 0.000 0.474 32 H N -0.937 117.973 119.070 -0.266 0.000 2.491 32 H HA -0.039 4.520 4.556 0.005 0.000 0.290 32 H C 2.027 177.235 175.328 -0.200 0.000 1.050 32 H CA 1.637 57.520 56.048 -0.276 0.000 1.309 32 H CB -0.378 29.349 29.762 -0.059 0.000 1.392 32 H HN 0.330 nan 8.280 nan 0.000 0.554 33 T N -0.491 114.042 114.554 -0.035 0.000 2.925 33 T HA -0.046 4.305 4.350 0.002 0.000 0.245 33 T C 1.972 176.645 174.700 -0.046 0.000 1.025 33 T CA 1.346 63.467 62.100 0.034 0.000 1.149 33 T CB 0.109 69.079 68.868 0.171 0.000 0.866 33 T HN 0.424 nan 8.240 nan 0.000 0.437 34 S N -0.535 115.096 115.700 -0.116 0.000 2.733 34 S HA 0.459 4.930 4.470 0.002 0.000 0.247 34 S C 1.513 176.002 174.600 -0.184 0.000 1.043 34 S CA 0.457 58.589 58.200 -0.114 0.000 1.066 34 S CB 0.489 63.648 63.200 -0.068 0.000 1.045 34 S HN 0.680 nan 8.310 nan 0.000 0.586 35 G N 1.366 109.950 108.800 -0.361 0.000 2.198 35 G HA2 -0.318 3.643 3.960 0.002 0.000 0.260 35 G HA3 -0.318 3.643 3.960 0.002 0.000 0.260 35 G C 0.275 175.018 174.900 -0.263 0.000 1.025 35 G CA 0.150 44.969 45.100 -0.468 0.000 0.769 35 G HN 0.839 nan 8.290 nan 0.000 0.507 36 Y N -2.565 117.725 120.300 -0.018 0.000 4.569 36 Y HA -0.159 4.390 4.550 -0.003 0.000 0.237 36 Y C 0.674 176.558 175.900 -0.027 0.000 1.090 36 Y CA 0.362 58.457 58.100 -0.008 0.000 2.052 36 Y CB -2.225 36.271 38.460 0.061 0.000 1.621 36 Y HN 0.598 nan 8.280 nan 0.000 0.682 37 D N 0.511 120.954 120.400 0.072 0.000 2.329 37 D HA 0.380 5.021 4.640 0.002 0.000 0.232 37 D C 1.203 177.515 176.300 0.019 0.000 1.088 37 D CA 0.431 54.458 54.000 0.044 0.000 0.835 37 D CB 1.177 41.989 40.800 0.020 0.000 1.078 37 D HN 0.214 nan 8.370 nan 0.000 0.495 38 T N 0.835 115.403 114.554 0.023 0.000 3.072 38 T HA -0.097 4.254 4.350 0.002 0.000 0.266 38 T C 1.097 175.831 174.700 0.057 0.000 1.127 38 T CA 0.933 63.046 62.100 0.022 0.000 1.107 38 T CB -0.030 68.851 68.868 0.022 0.000 0.910 38 T HN 0.441 nan 8.240 nan 0.000 0.513 39 Q N 0.488 120.320 119.800 0.053 0.000 2.198 39 Q HA 0.544 4.885 4.340 0.002 0.000 0.209 39 Q C 0.554 176.586 176.000 0.053 0.000 0.848 39 Q CA -0.436 55.408 55.803 0.068 0.000 0.974 39 Q CB 0.667 29.439 28.738 0.056 0.000 1.115 39 Q HN 0.644 nan 8.270 nan 0.000 0.494 40 A N 1.345 124.186 122.820 0.036 0.000 2.511 40 A HA 0.342 4.663 4.320 0.002 0.000 0.242 40 A C -0.224 177.358 177.584 -0.002 0.000 1.069 40 A CA 0.356 52.398 52.037 0.008 0.000 0.763 40 A CB 0.143 19.140 19.000 -0.005 0.000 1.001 40 A HN 0.359 nan 8.150 nan 0.000 0.498 41 I N 2.643 123.177 120.570 -0.059 0.000 2.512 41 I HA 0.335 4.507 4.170 0.002 0.000 0.287 41 I C -1.047 174.987 176.117 -0.138 0.000 1.069 41 I CA -0.582 60.614 61.300 -0.174 0.000 1.056 41 I CB 2.192 40.065 38.000 -0.211 0.000 1.229 41 I HN 0.310 nan 8.210 nan 0.000 0.429 42 V N 6.003 125.832 119.914 -0.143 0.000 2.588 42 V HA 0.393 4.514 4.120 0.002 0.000 0.304 42 V C -0.457 175.582 176.094 -0.092 0.000 1.042 42 V CA -0.563 61.683 62.300 -0.090 0.000 0.877 42 V CB 2.106 33.896 31.823 -0.054 0.000 0.996 42 V HN 0.687 nan 8.190 nan 0.000 0.425 43 Q N 3.407 123.166 119.800 -0.069 0.000 2.274 43 Q HA 0.546 4.888 4.340 0.002 0.000 0.260 43 Q C -0.656 175.327 176.000 -0.028 0.000 0.974 43 Q CA -0.487 55.286 55.803 -0.049 0.000 0.876 43 Q CB 2.185 30.897 28.738 -0.044 0.000 1.297 43 Q HN 0.705 nan 8.270 nan 0.000 0.446 44 N N 0.201 118.891 118.700 -0.016 0.000 2.653 44 N HA 0.271 5.012 4.740 0.002 0.000 0.294 44 N C 0.063 175.570 175.510 -0.004 0.000 1.305 44 N CA -0.714 52.330 53.050 -0.010 0.000 0.827 44 N CB 1.088 39.573 38.487 -0.004 0.000 1.415 44 N HN 0.445 nan 8.380 nan 0.000 0.546 45 N N 0.834 119.532 118.700 -0.003 0.000 2.270 45 N HA -0.076 4.665 4.740 0.002 0.000 0.181 45 N C 0.367 175.879 175.510 0.003 0.000 1.016 45 N CA 1.376 54.425 53.050 -0.002 0.000 0.870 45 N CB -0.091 38.394 38.487 -0.003 0.000 0.979 45 N HN 0.490 nan 8.380 nan 0.000 0.431 46 D N -0.612 119.792 120.400 0.007 0.000 2.213 46 D HA 0.044 4.685 4.640 0.002 0.000 0.205 46 D C 0.401 176.718 176.300 0.029 0.000 0.961 46 D CA 0.623 54.632 54.000 0.015 0.000 0.853 46 D CB 0.314 41.124 40.800 0.016 0.000 0.967 46 D HN 0.215 nan 8.370 nan 0.000 0.496 47 S N -2.428 113.294 115.700 0.037 0.000 2.661 47 S HA 0.583 5.054 4.470 0.002 0.000 0.268 47 S C -0.859 173.774 174.600 0.054 0.000 1.162 47 S CA -1.047 57.192 58.200 0.065 0.000 0.817 47 S CB 1.814 65.072 63.200 0.097 0.000 1.141 47 S HN -0.124 nan 8.310 nan 0.000 0.477 48 T N 1.220 115.827 114.554 0.089 0.000 2.885 48 T HA 0.656 5.008 4.350 0.002 0.000 0.285 48 T C -1.189 173.549 174.700 0.063 0.000 1.019 48 T CA -0.737 61.361 62.100 -0.003 0.000 1.010 48 T CB 1.421 70.240 68.868 -0.080 0.000 1.022 48 T HN 0.631 nan 8.240 nan 0.000 0.466 49 E N 1.134 121.292 120.200 -0.070 0.000 2.210 49 E HA 0.447 4.798 4.350 0.002 0.000 0.266 49 E C -1.402 175.176 176.600 -0.036 0.000 0.883 49 E CA -0.734 55.724 56.400 0.096 0.000 0.761 49 E CB 1.792 31.542 29.700 0.083 0.000 1.156 49 E HN 0.525 nan 8.360 nan 0.000 0.412 50 Y N 0.510 120.928 120.300 0.197 0.000 2.468 50 Y HA 0.515 5.066 4.550 0.002 0.000 0.342 50 Y C 1.008 177.014 175.900 0.176 0.000 1.021 50 Y CA -0.083 58.136 58.100 0.198 0.000 1.079 50 Y CB 1.897 40.526 38.460 0.283 0.000 1.226 50 Y HN 0.819 nan 8.280 nan 0.000 0.460 51 G N 1.281 110.248 108.800 0.278 0.000 2.633 51 G HA2 -0.335 3.626 3.960 0.002 0.000 0.263 51 G HA3 -0.335 3.626 3.960 0.002 0.000 0.263 51 G C 0.644 175.573 174.900 0.049 0.000 1.310 51 G CA 0.240 45.435 45.100 0.159 0.000 0.914 51 G HN 0.813 nan 8.290 nan 0.000 0.569 52 L N -1.307 119.868 121.223 -0.080 0.000 2.051 52 L HA 0.043 4.384 4.340 0.002 0.000 0.214 52 L C 2.386 179.046 176.870 -0.352 0.000 1.076 52 L CA 2.807 57.473 54.840 -0.290 0.000 0.758 52 L CB -0.409 41.324 42.059 -0.543 0.000 0.890 52 L HN 0.496 nan 8.230 nan 0.000 0.433 53 F N -0.758 119.242 119.950 0.082 0.000 2.693 53 F HA 0.202 4.732 4.527 0.004 0.000 0.303 53 F C 0.771 176.823 175.800 0.420 0.000 1.097 53 F CA -0.694 57.464 58.000 0.263 0.000 1.330 53 F CB -0.426 38.685 39.000 0.185 0.000 1.067 53 F HN 0.005 nan 8.300 nan 0.000 0.565 54 Q N 1.264 121.272 119.800 0.348 0.000 2.429 54 Q HA -0.219 4.122 4.340 0.002 0.000 0.365 54 Q C -0.256 175.975 176.000 0.385 0.000 1.384 54 Q CA 0.707 56.692 55.803 0.303 0.000 1.089 54 Q CB -1.611 27.257 28.738 0.217 0.000 1.264 54 Q HN 0.484 nan 8.270 nan 0.000 0.342 55 I N 2.076 122.852 120.570 0.344 0.000 2.352 55 I HA 0.019 4.190 4.170 0.002 0.000 0.290 55 I C 1.023 177.426 176.117 0.476 0.000 1.036 55 I CA -0.519 60.957 61.300 0.294 0.000 1.336 55 I CB 0.631 38.648 38.000 0.028 0.000 1.407 55 I HN 0.276 nan 8.210 nan 0.000 0.497 56 N N 5.411 124.419 118.700 0.514 0.000 2.530 56 N HA 0.012 4.753 4.740 0.002 0.000 0.277 56 N C 0.299 176.074 175.510 0.442 0.000 1.168 56 N CA -0.615 52.723 53.050 0.479 0.000 0.979 56 N CB 0.491 39.221 38.487 0.405 0.000 1.141 56 N HN 0.564 nan 8.380 nan 0.000 0.459 57 N N 1.008 119.929 118.700 0.368 0.000 2.362 57 N HA -0.042 4.699 4.740 0.002 0.000 0.211 57 N C 0.250 175.857 175.510 0.161 0.000 1.170 57 N CA 0.227 53.431 53.050 0.255 0.000 0.828 57 N CB 0.139 38.796 38.487 0.284 0.000 1.034 57 N HN 0.784 nan 8.380 nan 0.000 0.475 58 K N -0.492 120.000 120.400 0.153 0.000 2.350 58 K HA 0.248 4.569 4.320 0.002 0.000 0.196 58 K C 0.500 177.094 176.600 -0.010 0.000 1.084 58 K CA 0.105 56.439 56.287 0.077 0.000 0.967 58 K CB 0.451 33.003 32.500 0.087 0.000 0.950 58 K HN 0.031 nan 8.250 nan 0.000 0.512 59 I N -1.132 119.396 120.570 -0.071 0.000 4.770 59 I HA 0.071 4.242 4.170 0.002 0.000 0.327 59 I C 0.582 176.346 176.117 -0.589 0.000 1.271 59 I CA 0.341 61.403 61.300 -0.397 0.000 1.320 59 I CB -0.123 37.517 38.000 -0.600 0.000 1.319 59 I HN 0.161 nan 8.210 nan 0.000 0.462 60 W N 1.290 122.628 121.300 0.063 0.000 2.777 60 W HA 0.151 4.813 4.660 0.003 0.000 0.260 60 W C 1.234 177.814 176.519 0.101 0.000 1.194 60 W CA 0.155 57.541 57.345 0.067 0.000 1.447 60 W CB 0.010 29.500 29.460 0.050 0.000 1.009 60 W HN 0.122 nan 8.180 nan 0.000 0.613 61 c N -0.688 118.079 118.600 0.277 0.000 3.213 61 c HA 0.811 5.382 4.570 0.002 0.000 0.319 61 c C -0.573 173.536 174.090 0.032 0.000 1.386 61 c CA -1.485 54.916 56.329 0.121 0.000 1.494 61 c CB 1.527 44.086 42.510 0.082 0.000 1.905 61 c HN 0.089 nan 8.230 nan 0.000 0.456 62 K N 0.881 121.251 120.400 -0.050 0.000 2.316 62 K HA 0.691 5.012 4.320 0.002 0.000 0.251 62 K C -1.292 175.265 176.600 -0.072 0.000 0.934 62 K CA -0.098 56.168 56.287 -0.035 0.000 0.802 62 K CB 1.433 33.915 32.500 -0.030 0.000 1.171 62 K HN 1.002 nan 8.250 nan 0.000 0.426 63 D N 1.024 121.411 120.400 -0.022 0.000 2.744 63 D HA 0.165 4.806 4.640 0.002 0.000 0.304 63 D C 0.021 176.332 176.300 0.018 0.000 1.179 63 D CA -0.466 53.526 54.000 -0.015 0.000 1.024 63 D CB 0.389 41.205 40.800 0.026 0.000 1.453 63 D HN 0.333 nan 8.370 nan 0.000 0.529 64 D N -0.658 119.759 120.400 0.027 0.000 2.178 64 D HA -0.159 4.482 4.640 0.002 0.000 0.201 64 D C 1.511 177.828 176.300 0.029 0.000 0.980 64 D CA 1.065 55.081 54.000 0.026 0.000 0.842 64 D CB 0.133 40.950 40.800 0.028 0.000 0.948 64 D HN 0.474 nan 8.370 nan 0.000 0.472 65 Q N -0.037 119.791 119.800 0.048 0.000 2.046 65 Q HA -0.114 4.227 4.340 0.002 0.000 0.200 65 Q C 0.133 176.143 176.000 0.016 0.000 0.975 65 Q CA 0.856 56.682 55.803 0.039 0.000 0.836 65 Q CB 0.243 29.022 28.738 0.068 0.000 0.896 65 Q HN 0.038 nan 8.270 nan 0.000 0.428 66 N N -0.234 118.485 118.700 0.031 0.000 2.504 66 N HA 0.187 4.928 4.740 0.002 0.000 0.280 66 N C -2.354 173.181 175.510 0.042 0.000 1.052 66 N CA -1.845 51.212 53.050 0.012 0.000 0.887 66 N CB 2.056 40.560 38.487 0.028 0.000 1.323 66 N HN -0.063 nan 8.380 nan 0.000 0.509 67 P HA 0.108 nan 4.420 nan 0.000 0.245 67 P C 0.055 177.493 177.300 0.230 0.000 1.199 67 P CA 0.531 63.706 63.100 0.127 0.000 0.807 67 P CB 0.500 32.282 31.700 0.137 0.000 1.002 68 H N -0.329 118.737 119.070 -0.007 0.000 2.547 68 H HA 0.192 4.749 4.556 0.002 0.000 0.274 68 H C 0.725 176.040 175.328 -0.023 0.000 1.024 68 H CA -0.525 55.514 56.048 -0.015 0.000 1.155 68 H CB -0.908 28.847 29.762 -0.012 0.000 1.344 68 H HN 0.068 nan 8.280 nan 0.000 0.598 69 S N 0.471 116.227 115.700 0.094 0.000 2.549 69 S HA -0.017 4.454 4.470 0.002 0.000 0.286 69 S C 1.782 176.369 174.600 -0.021 0.000 1.314 69 S CA -0.490 57.727 58.200 0.029 0.000 1.062 69 S CB 0.685 63.903 63.200 0.030 0.000 0.865 69 S HN 0.578 nan 8.310 nan 0.000 0.498 70 R N 3.603 124.060 120.500 -0.072 0.000 2.193 70 R HA -0.139 4.202 4.340 0.002 0.000 0.229 70 R C 0.707 176.943 176.300 -0.108 0.000 1.110 70 R CA 1.273 57.306 56.100 -0.112 0.000 0.988 70 R CB -0.382 29.809 30.300 -0.182 0.000 0.871 70 R HN 0.867 nan 8.270 nan 0.000 0.458 71 N N 0.233 118.880 118.700 -0.089 0.000 2.716 71 N HA -0.213 4.528 4.740 0.002 0.000 0.250 71 N C 0.359 175.843 175.510 -0.044 0.000 1.033 71 N CA 0.776 53.800 53.050 -0.044 0.000 0.727 71 N CB -1.260 37.211 38.487 -0.027 0.000 0.950 71 N HN 0.451 nan 8.380 nan 0.000 0.541 72 I N -1.351 119.146 120.570 -0.121 0.000 2.236 72 I HA -0.382 3.789 4.170 0.002 0.000 0.249 72 I C 1.856 178.021 176.117 0.079 0.000 1.102 72 I CA 1.510 62.759 61.300 -0.085 0.000 1.365 72 I CB -0.368 37.457 38.000 -0.290 0.000 1.051 72 I HN 0.463 nan 8.210 nan 0.000 0.420 73 c N 0.668 119.379 118.600 0.185 0.000 2.613 73 c HA 0.122 4.693 4.570 0.002 0.000 0.273 73 c C 1.240 175.396 174.090 0.110 0.000 1.304 73 c CA -0.438 56.018 56.329 0.211 0.000 1.702 73 c CB -2.264 40.458 42.510 0.354 0.000 1.792 73 c HN 0.647 nan 8.230 nan 0.000 0.588 74 N N 1.091 119.823 118.700 0.054 0.000 2.669 74 N HA -0.210 4.531 4.740 0.002 0.000 0.266 74 N C -0.724 174.775 175.510 -0.019 0.000 1.024 74 N CA 0.807 53.863 53.050 0.009 0.000 0.766 74 N CB -1.033 37.458 38.487 0.008 0.000 0.898 74 N HN 0.744 nan 8.380 nan 0.000 0.548 75 I N -0.950 119.588 120.570 -0.054 0.000 3.021 75 I HA 0.296 4.467 4.170 0.002 0.000 0.305 75 I C -0.849 175.130 176.117 -0.230 0.000 1.434 75 I CA -0.745 60.466 61.300 -0.149 0.000 0.969 75 I CB 1.735 39.613 38.000 -0.204 0.000 1.328 75 I HN 0.079 nan 8.210 nan 0.000 0.486 76 S N 2.569 118.101 115.700 -0.280 0.000 2.523 76 S HA 0.144 4.615 4.470 0.002 0.000 0.275 76 S C 0.844 175.140 174.600 -0.506 0.000 1.281 76 S CA -0.802 57.221 58.200 -0.295 0.000 1.050 76 S CB 1.097 64.167 63.200 -0.216 0.000 0.937 76 S HN 0.718 nan 8.310 nan 0.000 0.492 77 c N 2.046 120.340 118.600 -0.510 0.000 2.410 77 c HA -0.115 4.456 4.570 0.002 0.000 0.281 77 c C 2.423 176.115 174.090 -0.664 0.000 1.318 77 c CA 0.787 56.659 56.329 -0.762 0.000 1.776 77 c CB -1.222 40.572 42.510 -1.193 0.000 1.942 77 c HN 0.971 nan 8.230 nan 0.000 0.508 78 D N 0.478 120.635 120.400 -0.406 0.000 2.378 78 D HA -0.124 4.517 4.640 0.002 0.000 0.222 78 D C 1.608 177.839 176.300 -0.116 0.000 0.980 78 D CA 0.808 54.712 54.000 -0.159 0.000 0.907 78 D CB -0.425 40.336 40.800 -0.064 0.000 0.899 78 D HN 0.341 nan 8.370 nan 0.000 0.527 79 K N -0.125 120.118 120.400 -0.261 0.000 2.418 79 K HA 0.023 4.344 4.320 0.002 0.000 0.195 79 K C 0.763 177.387 176.600 0.040 0.000 1.035 79 K CA 0.084 56.274 56.287 -0.162 0.000 1.003 79 K CB -0.183 32.155 32.500 -0.269 0.000 0.793 79 K HN 0.221 nan 8.250 nan 0.000 0.494 80 F N 0.191 120.148 119.950 0.012 0.000 2.664 80 F HA 0.178 4.706 4.527 0.002 0.000 0.301 80 F C 1.273 177.138 175.800 0.108 0.000 1.126 80 F CA -0.014 58.028 58.000 0.071 0.000 1.373 80 F CB -0.273 38.788 39.000 0.102 0.000 1.042 80 F HN -0.155 nan 8.300 nan 0.000 0.535 81 L N -0.115 121.251 121.223 0.238 0.000 3.122 81 L HA 0.192 4.533 4.340 0.002 0.000 0.274 81 L C -0.198 176.743 176.870 0.119 0.000 1.222 81 L CA -0.212 54.741 54.840 0.189 0.000 1.028 81 L CB -0.100 42.078 42.059 0.198 0.000 1.386 81 L HN 0.032 nan 8.230 nan 0.000 0.578 82 D N -2.882 117.582 120.400 0.106 0.000 2.627 82 D HA 0.161 4.802 4.640 0.002 0.000 0.259 82 D C 0.210 176.547 176.300 0.061 0.000 1.164 82 D CA -0.593 53.449 54.000 0.070 0.000 1.087 82 D CB 0.548 41.380 40.800 0.053 0.000 1.217 82 D HN -0.201 nan 8.370 nan 0.000 0.630 83 D N -1.339 119.087 120.400 0.042 0.000 2.339 83 D HA 0.027 4.668 4.640 0.002 0.000 0.217 83 D C -0.485 175.830 176.300 0.025 0.000 1.050 83 D CA 0.312 54.330 54.000 0.030 0.000 0.856 83 D CB -0.044 40.770 40.800 0.022 0.000 0.922 83 D HN 0.380 nan 8.370 nan 0.000 0.518 84 D N 0.745 121.167 120.400 0.035 0.000 2.359 84 D HA 0.122 4.764 4.640 0.002 0.000 0.230 84 D C 0.910 177.238 176.300 0.047 0.000 1.118 84 D CA -0.348 53.671 54.000 0.031 0.000 0.844 84 D CB 0.920 41.738 40.800 0.029 0.000 1.059 84 D HN -0.111 nan 8.370 nan 0.000 0.493 85 L N 3.028 124.268 121.223 0.028 0.000 2.591 85 L HA 0.039 4.380 4.340 0.002 0.000 0.228 85 L C 1.823 178.712 176.870 0.032 0.000 1.133 85 L CA 0.095 54.957 54.840 0.037 0.000 0.880 85 L CB -0.246 41.816 42.059 0.004 0.000 1.033 85 L HN 0.455 nan 8.230 nan 0.000 0.450 86 T N 0.396 114.962 114.554 0.020 0.000 2.652 86 T HA -0.192 4.159 4.350 0.002 0.000 0.267 86 T C 1.460 176.171 174.700 0.019 0.000 1.039 86 T CA 2.042 64.142 62.100 0.000 0.000 1.153 86 T CB -0.228 68.640 68.868 -0.000 0.000 0.863 86 T HN 0.559 nan 8.240 nan 0.000 0.428 87 D N 1.196 121.644 120.400 0.080 0.000 2.269 87 D HA -0.058 4.583 4.640 0.002 0.000 0.208 87 D C 1.316 177.749 176.300 0.222 0.000 0.963 87 D CA 0.797 54.884 54.000 0.145 0.000 0.864 87 D CB -0.671 40.230 40.800 0.169 0.000 0.936 87 D HN 0.314 nan 8.370 nan 0.000 0.505 88 D N 0.430 120.931 120.400 0.168 0.000 2.117 88 D HA -0.029 4.612 4.640 0.002 0.000 0.198 88 D C 2.123 178.335 176.300 -0.147 0.000 0.982 88 D CA 0.842 54.827 54.000 -0.025 0.000 0.828 88 D CB -0.061 40.808 40.800 0.116 0.000 0.967 88 D HN 0.245 nan 8.370 nan 0.000 0.464 89 I N 0.277 120.778 120.570 -0.114 0.000 2.226 89 I HA -0.215 3.956 4.170 0.002 0.000 0.245 89 I C 2.123 178.028 176.117 -0.355 0.000 1.100 89 I CA 0.669 61.781 61.300 -0.314 0.000 1.374 89 I CB -0.192 37.663 38.000 -0.243 0.000 1.057 89 I HN -0.042 nan 8.210 nan 0.000 0.413 90 V N 0.118 119.914 119.914 -0.197 0.000 2.407 90 V HA -0.340 3.781 4.120 0.002 0.000 0.248 90 V C 2.544 178.546 176.094 -0.154 0.000 1.055 90 V CA 1.916 64.119 62.300 -0.162 0.000 1.049 90 V CB -0.615 31.174 31.823 -0.056 0.000 0.662 90 V HN 0.653 nan 8.190 nan 0.000 0.455 91 c N 0.241 118.767 118.600 -0.123 0.000 2.450 91 c HA 0.108 4.679 4.570 0.002 0.000 0.279 91 c C 3.002 176.893 174.090 -0.330 0.000 1.335 91 c CA 0.524 56.782 56.329 -0.118 0.000 1.749 91 c CB -1.125 41.384 42.510 -0.002 0.000 1.963 91 c HN 0.569 nan 8.230 nan 0.000 0.501 92 A N 0.187 122.713 122.820 -0.489 0.000 2.015 92 A HA -0.118 4.204 4.320 0.002 0.000 0.219 92 A C 2.184 179.530 177.584 -0.396 0.000 1.163 92 A CA 1.478 53.159 52.037 -0.593 0.000 0.646 92 A CB -0.476 17.752 19.000 -1.287 0.000 0.806 92 A HN 0.747 nan 8.150 nan 0.000 0.448 93 K N 0.004 120.139 120.400 -0.442 0.000 2.057 93 K HA -0.093 4.228 4.320 0.002 0.000 0.206 93 K C 1.983 178.529 176.600 -0.090 0.000 1.050 93 K CA 1.427 57.474 56.287 -0.399 0.000 0.935 93 K CB -0.122 31.982 32.500 -0.660 0.000 0.715 93 K HN 0.403 nan 8.250 nan 0.000 0.439 94 K N 0.785 121.125 120.400 -0.099 0.000 2.026 94 K HA -0.104 4.217 4.320 0.002 0.000 0.208 94 K C 2.125 178.700 176.600 -0.042 0.000 1.048 94 K CA 1.289 57.591 56.287 0.024 0.000 0.929 94 K CB -0.210 32.360 32.500 0.117 0.000 0.713 94 K HN 0.134 nan 8.250 nan 0.000 0.439 95 I N 1.058 121.376 120.570 -0.421 0.000 2.208 95 I HA -0.285 3.886 4.170 0.002 0.000 0.245 95 I C 2.424 178.394 176.117 -0.245 0.000 1.097 95 I CA 0.741 61.561 61.300 -0.800 0.000 1.363 95 I CB -0.278 36.867 38.000 -1.425 0.000 1.051 95 I HN 0.102 nan 8.210 nan 0.000 0.413 96 L N 0.963 122.199 121.223 0.022 0.000 2.017 96 L HA -0.237 4.104 4.340 0.002 0.000 0.208 96 L C 2.014 178.991 176.870 0.178 0.000 1.073 96 L CA 2.019 56.998 54.840 0.232 0.000 0.745 96 L CB -0.832 41.493 42.059 0.444 0.000 0.894 96 L HN 0.188 nan 8.230 nan 0.000 0.432 97 D N -0.536 119.974 120.400 0.183 0.000 2.097 97 D HA -0.182 4.459 4.640 0.002 0.000 0.195 97 D C 2.161 178.534 176.300 0.123 0.000 0.989 97 D CA 1.270 55.362 54.000 0.153 0.000 0.827 97 D CB 0.059 40.955 40.800 0.159 0.000 0.966 97 D HN 0.229 nan 8.370 nan 0.000 0.456 98 K N 0.128 120.616 120.400 0.146 0.000 1.991 98 K HA -0.052 4.269 4.320 0.002 0.000 0.207 98 K C 2.090 178.774 176.600 0.141 0.000 1.045 98 K CA 0.882 57.272 56.287 0.171 0.000 0.937 98 K CB -0.316 32.378 32.500 0.323 0.000 0.720 98 K HN 0.188 nan 8.250 nan 0.000 0.438 99 V N -3.769 116.221 119.914 0.127 0.000 3.523 99 V HA 0.432 4.553 4.120 0.002 0.000 0.255 99 V C 0.779 176.914 176.094 0.069 0.000 1.226 99 V CA 0.431 62.792 62.300 0.101 0.000 1.092 99 V CB -0.353 31.552 31.823 0.136 0.000 0.817 99 V HN 0.344 nan 8.190 nan 0.000 0.458 100 G N 0.471 109.315 108.800 0.073 0.000 2.757 100 G HA2 -0.191 3.770 3.960 0.002 0.000 0.638 100 G HA3 -0.191 3.770 3.960 0.002 0.000 0.638 100 G C -0.029 174.970 174.900 0.167 0.000 1.344 100 G CA -0.082 45.083 45.100 0.108 0.000 0.855 100 G HN 0.594 nan 8.290 nan 0.000 0.537 101 I N 0.883 121.574 120.570 0.201 0.000 2.657 101 I HA -0.098 4.073 4.170 0.002 0.000 0.261 101 I C 2.092 178.376 176.117 0.278 0.000 1.212 101 I CA 1.870 63.356 61.300 0.310 0.000 1.453 101 I CB -0.553 37.492 38.000 0.075 0.000 1.092 101 I HN 0.525 nan 8.210 nan 0.000 0.452 102 N N -1.425 117.349 118.700 0.123 0.000 2.609 102 N HA -0.209 4.532 4.740 0.002 0.000 0.190 102 N C 1.498 177.004 175.510 -0.007 0.000 1.157 102 N CA 0.426 53.502 53.050 0.043 0.000 0.918 102 N CB -0.246 38.241 38.487 0.000 0.000 0.978 102 N HN 0.460 nan 8.380 nan 0.000 0.448 103 Y N -0.252 119.926 120.300 -0.203 0.000 2.200 103 Y HA -0.143 4.408 4.550 0.002 0.000 0.290 103 Y C 1.364 177.017 175.900 -0.411 0.000 1.137 103 Y CA 1.413 59.225 58.100 -0.480 0.000 1.163 103 Y CB 0.005 37.805 38.460 -1.100 0.000 0.988 103 Y HN 0.171 nan 8.280 nan 0.000 0.518 104 W N -1.177 120.158 121.300 0.060 0.000 2.640 104 W HA 0.210 4.872 4.660 0.002 0.000 0.271 104 W C -0.392 176.094 176.519 -0.055 0.000 1.218 104 W CA -0.096 57.247 57.345 -0.003 0.000 1.382 104 W CB -0.018 29.517 29.460 0.125 0.000 1.067 104 W HN -0.126 nan 8.180 nan 0.000 0.590 105 L N 0.484 121.825 121.223 0.196 0.000 2.287 105 L HA 0.371 4.712 4.340 0.002 0.000 0.287 105 L C 1.211 178.061 176.870 -0.034 0.000 1.022 105 L CA -0.833 54.042 54.840 0.058 0.000 0.814 105 L CB 0.699 42.787 42.059 0.048 0.000 1.217 105 L HN -0.120 nan 8.230 nan 0.000 0.420 106 A N 3.559 126.325 122.820 -0.091 0.000 1.933 106 A HA -0.061 4.260 4.320 0.002 0.000 0.218 106 A C 0.587 177.902 177.584 -0.448 0.000 1.175 106 A CA 1.293 53.179 52.037 -0.253 0.000 0.628 106 A CB -0.244 18.630 19.000 -0.210 0.000 0.814 106 A HN 0.683 nan 8.150 nan 0.000 0.444 107 H N -1.968 117.089 119.070 -0.021 0.000 2.840 107 H HA 0.232 4.788 4.556 0.001 0.000 0.340 107 H C 0.205 175.517 175.328 -0.026 0.000 1.004 107 H CA -0.392 55.644 56.048 -0.019 0.000 1.288 107 H CB 1.714 31.464 29.762 -0.019 0.000 1.607 107 H HN 0.310 nan 8.280 nan 0.000 0.522 108 K N 2.617 123.066 120.400 0.081 0.000 2.211 108 K HA -0.097 4.225 4.320 0.002 0.000 0.204 108 K C 1.782 178.397 176.600 0.025 0.000 1.047 108 K CA 1.238 57.542 56.287 0.028 0.000 0.935 108 K CB 0.125 32.632 32.500 0.012 0.000 0.728 108 K HN 0.616 nan 8.250 nan 0.000 0.452 109 A N 1.648 124.499 122.820 0.050 0.000 1.986 109 A HA -0.182 4.139 4.320 0.002 0.000 0.220 109 A C 1.984 179.587 177.584 0.031 0.000 1.171 109 A CA 1.227 53.284 52.037 0.033 0.000 0.640 109 A CB -0.663 18.349 19.000 0.019 0.000 0.811 109 A HN 0.454 nan 8.150 nan 0.000 0.451 110 L N -0.766 120.469 121.223 0.020 0.000 2.081 110 L HA -0.182 4.159 4.340 0.002 0.000 0.212 110 L C 0.812 177.687 176.870 0.008 0.000 1.080 110 L CA 1.959 56.786 54.840 -0.021 0.000 0.754 110 L CB -0.637 41.359 42.059 -0.106 0.000 0.893 110 L HN 0.455 nan 8.230 nan 0.000 0.433 111 c N -0.002 118.595 118.600 -0.004 0.000 2.624 111 c HA 0.286 4.857 4.570 0.002 0.000 0.263 111 c C 1.659 175.765 174.090 0.026 0.000 1.587 111 c CA 0.178 56.505 56.329 -0.002 0.000 1.718 111 c CB -0.765 41.673 42.510 -0.121 0.000 3.050 111 c HN 0.652 nan 8.230 nan 0.000 0.517 112 S N -1.802 113.939 115.700 0.068 0.000 2.687 112 S HA 0.189 4.660 4.470 0.002 0.000 0.247 112 S C -0.125 174.531 174.600 0.093 0.000 1.050 112 S CA -0.182 58.057 58.200 0.064 0.000 1.063 112 S CB 0.119 63.338 63.200 0.031 0.000 1.039 112 S HN 0.648 nan 8.310 nan 0.000 0.580 113 E N 2.473 122.747 120.200 0.123 0.000 2.197 113 E HA 0.382 4.733 4.350 0.002 0.000 0.281 113 E C -0.586 176.099 176.600 0.140 0.000 0.995 113 E CA -0.773 55.693 56.400 0.109 0.000 0.808 113 E CB 0.553 30.308 29.700 0.090 0.000 1.093 113 E HN -0.023 nan 8.360 nan 0.000 0.394 114 K N 2.492 122.944 120.400 0.087 0.000 3.148 114 K HA -0.227 4.094 4.320 0.002 0.000 0.267 114 K C 0.548 177.210 176.600 0.103 0.000 0.996 114 K CA 0.333 56.651 56.287 0.053 0.000 0.737 114 K CB -1.701 30.796 32.500 -0.006 0.000 1.308 114 K HN 0.733 nan 8.250 nan 0.000 0.470 115 L N 0.447 121.777 121.223 0.178 0.000 2.261 115 L HA -0.197 4.144 4.340 0.002 0.000 0.216 115 L C 2.051 179.064 176.870 0.238 0.000 1.114 115 L CA 1.807 56.834 54.840 0.311 0.000 0.777 115 L CB -0.351 41.843 42.059 0.225 0.000 0.910 115 L HN 0.400 nan 8.230 nan 0.000 0.440 116 D N -0.103 120.351 120.400 0.091 0.000 2.378 116 D HA -0.247 4.394 4.640 0.002 0.000 0.222 116 D C 1.732 177.991 176.300 -0.068 0.000 0.980 116 D CA 0.837 54.853 54.000 0.026 0.000 0.907 116 D CB -0.124 40.674 40.800 -0.003 0.000 0.899 116 D HN 0.646 nan 8.370 nan 0.000 0.527 117 Q N -0.182 119.504 119.800 -0.189 0.000 2.311 117 Q HA -0.087 4.254 4.340 0.002 0.000 0.203 117 Q C 1.051 176.758 176.000 -0.488 0.000 0.954 117 Q CA 0.465 56.010 55.803 -0.430 0.000 0.885 117 Q CB -0.570 27.767 28.738 -0.668 0.000 0.963 117 Q HN 0.386 nan 8.270 nan 0.000 0.471 118 W N 1.390 122.687 121.300 -0.006 0.000 3.290 118 W HA 0.361 5.024 4.660 0.006 0.000 0.287 118 W C -0.014 176.513 176.519 0.013 0.000 1.288 118 W CA -0.754 56.612 57.345 0.036 0.000 1.725 118 W CB 0.419 29.946 29.460 0.112 0.000 1.103 118 W HN -0.037 nan 8.180 nan 0.000 0.670 119 L N 0.618 121.867 121.223 0.043 0.000 2.375 119 L HA 0.297 4.638 4.340 0.002 0.000 0.271 119 L C 0.496 177.101 176.870 -0.441 0.000 1.107 119 L CA -0.523 54.181 54.840 -0.226 0.000 0.806 119 L CB 0.698 42.685 42.059 -0.120 0.000 1.146 119 L HN -0.070 nan 8.230 nan 0.000 0.447 120 c N 0.000 118.062 118.600 -0.897 0.000 2.653 120 c HA 0.000 4.571 4.570 0.002 0.000 0.325 120 c CA 0.000 55.967 56.329 -0.603 0.000 1.963 120 c CB 0.000 42.122 42.510 -0.646 0.000 2.134 120 c HN 0.000 nan 8.230 nan 0.000 0.568