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_B 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 0.000 175.538 175.510 0.047 0.000 1.280 1 N CA 0.000 52.981 53.050 -0.115 0.000 0.885 1 N CB 0.000 38.386 38.487 -0.168 0.000 1.341 2 L N 0.687 121.953 121.223 0.072 0.000 2.089 2 L HA -0.109 4.230 4.340 -0.000 0.000 0.213 2 L C 2.194 179.190 176.870 0.210 0.000 1.079 2 L CA 1.764 56.701 54.840 0.161 0.000 0.758 2 L CB -1.180 40.858 42.059 -0.035 0.000 0.891 2 L HN 0.599 nan 8.230 nan 0.000 0.433 3 Y N -1.025 119.329 120.300 0.091 0.000 2.181 3 Y HA -0.307 4.243 4.550 -0.000 0.000 0.288 3 Y C 2.591 178.545 175.900 0.089 0.000 1.146 3 Y CA 0.836 58.978 58.100 0.069 0.000 1.164 3 Y CB -0.157 38.330 38.460 0.045 0.000 0.982 3 Y HN 0.336 nan 8.280 nan 0.000 0.515 4 Q N -0.801 119.142 119.800 0.239 0.000 2.123 4 Q HA -0.168 4.171 4.340 -0.000 0.000 0.199 4 Q C 2.018 178.116 176.000 0.163 0.000 0.966 4 Q CA 1.186 57.090 55.803 0.168 0.000 0.845 4 Q CB -0.320 28.424 28.738 0.009 0.000 0.907 4 Q HN 0.412 nan 8.270 nan 0.000 0.439 5 F N 2.124 122.116 119.950 0.070 0.000 2.126 5 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 5 F C 2.282 178.086 175.800 0.006 0.000 1.096 5 F CA 1.552 59.579 58.000 0.045 0.000 1.255 5 F CB -0.356 38.721 39.000 0.128 0.000 0.997 5 F HN -0.103 nan 8.300 nan 0.000 0.479 6 R N 0.579 121.093 120.500 0.024 0.000 2.083 6 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 6 R C 2.274 178.549 176.300 -0.041 0.000 1.137 6 R CA 1.651 57.700 56.100 -0.085 0.000 0.951 6 R CB -0.172 30.157 30.300 0.049 0.000 0.851 6 R HN 0.112 nan 8.270 nan 0.000 0.434 7 K N 0.324 120.754 120.400 0.050 0.000 2.057 7 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 7 K C 2.139 178.767 176.600 0.048 0.000 1.049 7 K CA 1.741 58.082 56.287 0.090 0.000 0.931 7 K CB -0.282 32.351 32.500 0.222 0.000 0.714 7 K HN 0.368 nan 8.250 nan 0.000 0.440 8 M N 0.449 120.032 119.600 -0.027 0.000 2.065 8 M HA -0.164 4.316 4.480 -0.000 0.000 0.259 8 M C 2.118 178.374 176.300 -0.072 0.000 1.069 8 M CA 1.326 56.593 55.300 -0.054 0.000 1.110 8 M CB -0.415 32.141 32.600 -0.074 0.000 1.328 8 M HN -0.003 nan 8.290 nan 0.000 0.405 9 I N 0.444 120.911 120.570 -0.172 0.000 2.208 9 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 9 I C 2.243 178.330 176.117 -0.050 0.000 1.097 9 I CA 1.656 62.844 61.300 -0.186 0.000 1.363 9 I CB -1.285 36.534 38.000 -0.301 0.000 1.051 9 I HN 0.370 nan 8.210 nan 0.000 0.413 10 K N -0.165 120.221 120.400 -0.024 0.000 2.362 10 K HA -0.167 4.153 4.320 -0.000 0.000 0.200 10 K C 2.345 178.963 176.600 0.030 0.000 1.046 10 K CA 0.850 57.148 56.287 0.018 0.000 0.952 10 K CB 0.019 32.535 32.500 0.025 0.000 0.753 10 K HN 0.416 nan 8.250 nan 0.000 0.466 11 c N -0.734 117.885 118.600 0.031 0.000 2.519 11 c HA 0.068 4.638 4.570 -0.000 0.000 0.281 11 c C 2.489 176.597 174.090 0.030 0.000 1.331 11 c CA 0.777 57.135 56.329 0.047 0.000 1.725 11 c CB -0.426 42.132 42.510 0.080 0.000 2.079 11 c HN 0.415 nan 8.230 nan 0.000 0.496 12 T N 0.562 115.123 114.554 0.011 0.000 2.978 12 T HA 0.252 4.602 4.350 -0.000 0.000 0.262 12 T C 0.382 175.097 174.700 0.026 0.000 1.063 12 T CA 0.932 63.036 62.100 0.007 0.000 1.140 12 T CB -0.131 68.722 68.868 -0.025 0.000 0.886 12 T HN 0.509 nan 8.240 nan 0.000 0.470 13 I N 1.065 121.657 120.570 0.038 0.000 2.871 13 I HA 0.291 4.461 4.170 -0.000 0.000 0.284 13 I C -2.260 173.888 176.117 0.053 0.000 1.390 13 I CA -1.692 59.647 61.300 0.065 0.000 0.958 13 I CB 1.913 39.996 38.000 0.138 0.000 1.618 13 I HN -0.153 nan 8.210 nan 0.000 0.595 14 P HA -0.124 nan 4.420 nan 0.000 0.216 14 P C 1.661 178.966 177.300 0.009 0.000 1.150 14 P CA 1.008 64.121 63.100 0.021 0.000 0.837 14 P CB 0.235 31.945 31.700 0.017 0.000 0.786 15 G N -0.810 107.990 108.800 -0.000 0.000 3.094 15 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.208 15 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.208 15 G C 0.541 175.412 174.900 -0.048 0.000 1.189 15 G CA 0.017 45.103 45.100 -0.023 0.000 0.856 15 G HN 0.154 nan 8.290 nan 0.000 0.510 16 R N -0.532 119.950 120.500 -0.030 0.000 2.867 16 R HA 0.456 4.795 4.340 -0.000 0.000 0.268 16 R C -1.377 174.908 176.300 -0.025 0.000 1.014 16 R CA -0.945 55.116 56.100 -0.066 0.000 0.946 16 R CB 1.449 31.717 30.300 -0.053 0.000 1.208 16 R HN 0.149 nan 8.270 nan 0.000 0.477 17 E N 1.820 121.985 120.200 -0.058 0.000 2.114 17 E HA 0.329 4.679 4.350 -0.000 0.000 0.266 17 E C -2.115 174.490 176.600 0.009 0.000 0.896 17 E CA -2.313 54.074 56.400 -0.022 0.000 0.750 17 E CB 1.538 31.212 29.700 -0.042 0.000 1.121 17 E HN 0.110 nan 8.360 nan 0.000 0.413 18 P HA -0.208 nan 4.420 nan 0.000 0.214 18 P C 1.410 178.804 177.300 0.157 0.000 1.163 18 P CA 0.943 64.177 63.100 0.223 0.000 0.889 18 P CB 0.153 31.905 31.700 0.087 0.000 0.790 19 L N -0.864 120.402 121.223 0.071 0.000 1.970 19 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 19 L C 2.247 179.135 176.870 0.029 0.000 1.071 19 L CA 2.021 56.894 54.840 0.054 0.000 0.751 19 L CB -0.878 41.201 42.059 0.034 0.000 0.889 19 L HN -0.039 nan 8.230 nan 0.000 0.432 20 L N -0.764 120.452 121.223 -0.011 0.000 2.201 20 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 20 L C 2.597 179.421 176.870 -0.075 0.000 1.105 20 L CA 0.892 55.711 54.840 -0.036 0.000 0.775 20 L CB -0.719 41.310 42.059 -0.050 0.000 0.913 20 L HN 0.288 nan 8.230 nan 0.000 0.440 21 A N -0.741 121.966 122.820 -0.187 0.000 1.984 21 A HA 0.088 4.407 4.320 -0.000 0.000 0.214 21 A C 1.371 178.602 177.584 -0.588 0.000 1.173 21 A CA 0.653 52.411 52.037 -0.465 0.000 0.673 21 A CB -0.099 18.336 19.000 -0.942 0.000 0.830 21 A HN 0.371 nan 8.150 nan 0.000 0.453 22 F N -0.941 119.020 119.950 0.019 0.000 2.735 22 F HA 0.216 4.743 4.527 -0.000 0.000 0.308 22 F C 1.589 177.389 175.800 0.000 0.000 1.112 22 F CA 0.542 58.497 58.000 -0.075 0.000 1.235 22 F CB 0.596 39.453 39.000 -0.238 0.000 1.027 22 F HN 0.149 nan 8.300 nan 0.000 0.528 23 T N -3.616 111.035 114.554 0.163 0.000 3.091 23 T HA 0.158 4.508 4.350 -0.000 0.000 0.277 23 T C 0.273 175.053 174.700 0.132 0.000 0.996 23 T CA 0.180 62.371 62.100 0.151 0.000 0.897 23 T CB -0.039 68.901 68.868 0.121 0.000 1.109 23 T HN 0.041 nan 8.240 nan 0.000 0.534 24 D N 0.398 120.882 120.400 0.139 0.000 2.740 24 D HA 0.208 4.848 4.640 -0.000 0.000 0.305 24 D C -1.199 175.185 176.300 0.140 0.000 1.583 24 D CA -0.478 53.601 54.000 0.132 0.000 0.790 24 D CB 0.212 41.073 40.800 0.101 0.000 1.187 24 D HN 0.388 nan 8.370 nan 0.000 0.447 25 Y N 0.544 120.849 120.300 0.007 0.000 2.360 25 Y HA 0.539 5.089 4.550 -0.000 0.000 0.337 25 Y C 1.243 177.129 175.900 -0.023 0.000 1.039 25 Y CA 0.756 58.822 58.100 -0.055 0.000 1.109 25 Y CB 1.114 39.487 38.460 -0.145 0.000 1.201 25 Y HN 0.166 nan 8.280 nan 0.000 0.458 26 G N 2.732 111.477 108.800 -0.091 0.000 2.583 26 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.292 26 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.292 26 G C 0.443 175.393 174.900 0.084 0.000 1.203 26 G CA 0.340 45.470 45.100 0.050 0.000 0.987 26 G HN 0.926 nan 8.290 nan 0.000 0.554 27 c N -1.324 117.392 118.600 0.195 0.000 3.657 27 c HA 0.591 5.160 4.570 -0.000 0.000 0.291 27 c C 1.127 175.199 174.090 -0.030 0.000 1.572 27 c CA 0.281 56.663 56.329 0.089 0.000 1.818 27 c CB -0.635 41.916 42.510 0.069 0.000 2.903 27 c HN 0.520 nan 8.230 nan 0.000 0.632 28 Y N -1.574 118.783 120.300 0.094 0.000 2.435 28 Y HA 0.273 4.823 4.550 0.000 0.000 0.270 28 Y C 1.340 177.319 175.900 0.132 0.000 1.093 28 Y CA -0.328 57.835 58.100 0.104 0.000 1.226 28 Y CB -0.146 38.372 38.460 0.097 0.000 1.289 28 Y HN 0.089 nan 8.280 nan 0.000 0.529 29 c N 2.664 121.435 118.600 0.284 0.000 2.520 29 c HA 0.593 5.163 4.570 -0.000 0.000 0.369 29 c C 1.118 175.329 174.090 0.202 0.000 1.244 29 c CA -0.037 56.428 56.329 0.226 0.000 1.677 29 c CB -1.378 41.232 42.510 0.166 0.000 2.324 29 c HN 0.754 nan 8.230 nan 0.000 0.557 30 G N 4.265 113.190 108.800 0.207 0.000 2.750 30 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.686 30 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.686 30 G C -0.404 174.579 174.900 0.138 0.000 1.395 30 G CA -0.584 44.621 45.100 0.175 0.000 0.918 30 G HN 0.964 nan 8.290 nan 0.000 0.594 31 K N -0.065 120.407 120.400 0.120 0.000 7.194 31 K HA -0.060 4.259 4.320 -0.000 0.000 0.590 31 K C 1.814 178.437 176.600 0.038 0.000 2.578 31 K CA 2.430 58.766 56.287 0.082 0.000 2.000 31 K CB -0.428 32.112 32.500 0.067 0.000 1.952 31 K HN 2.776 nan 8.250 nan 0.000 0.278 32 G N 1.194 110.004 108.800 0.018 0.000 2.702 32 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.342 32 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.342 32 G C 0.513 175.336 174.900 -0.129 0.000 1.258 32 G CA 0.692 45.765 45.100 -0.046 0.000 0.990 32 G HN 1.837 nan 8.290 nan 0.000 0.548 33 G N -2.698 105.904 108.800 -0.331 0.000 2.316 33 G HA2 0.559 4.518 3.960 -0.000 0.000 0.468 33 G HA3 0.559 4.518 3.960 -0.000 0.000 0.468 33 G C -0.201 174.265 174.900 -0.724 0.000 1.523 33 G CA 1.207 45.806 45.100 -0.836 0.000 0.972 33 G HN 2.727 nan 8.290 nan 0.000 0.667 34 S N -0.588 114.486 115.700 -1.044 0.000 2.999 34 S HA 0.524 4.993 4.470 -0.000 0.000 0.275 34 S C 0.431 175.058 174.600 0.046 0.000 0.465 34 S CA 0.972 59.034 58.200 -0.230 0.000 0.561 34 S CB -0.508 62.601 63.200 -0.152 0.000 0.767 34 S HN 3.247 nan 8.310 nan 0.000 0.678 35 G N 3.585 112.527 108.800 0.236 0.000 2.684 35 G HA2 0.208 4.168 3.960 -0.000 0.000 0.229 35 G HA3 0.208 4.168 3.960 -0.000 0.000 0.229 35 G C 0.515 175.549 174.900 0.223 0.000 0.927 35 G CA 1.028 46.245 45.100 0.194 0.000 1.147 35 G HN 2.480 nan 8.290 nan 0.000 0.402 36 T N 1.466 116.122 114.554 0.169 0.000 0.626 36 T HA -0.076 4.274 4.350 -0.000 0.000 0.764 36 T C -1.202 173.558 174.700 0.100 0.000 0.991 36 T CA 0.896 63.044 62.100 0.079 0.000 4.028 36 T CB -0.185 68.712 68.868 0.049 0.000 2.274 36 T HN 0.751 nan 8.240 nan 0.000 0.391 37 P HA 0.143 nan 4.420 nan 0.000 0.266 37 P C 1.254 178.584 177.300 0.050 0.000 1.195 37 P CA -0.012 63.104 63.100 0.027 0.000 0.768 37 P CB 0.522 32.166 31.700 -0.094 0.000 0.838 38 V N -0.601 119.357 119.914 0.074 0.000 2.970 38 V HA -0.009 4.111 4.120 -0.000 0.000 0.260 38 V C 0.347 176.464 176.094 0.039 0.000 1.100 38 V CA 1.685 64.008 62.300 0.039 0.000 1.122 38 V CB -1.314 30.513 31.823 0.005 0.000 0.721 38 V HN 0.679 nan 8.190 nan 0.000 0.483 39 D N -3.299 117.138 120.400 0.062 0.000 2.879 39 D HA 0.140 4.780 4.640 -0.000 0.000 0.346 39 D C 0.711 177.040 176.300 0.048 0.000 1.390 39 D CA -0.234 53.799 54.000 0.055 0.000 0.838 39 D CB 0.437 41.281 40.800 0.074 0.000 1.416 39 D HN -0.101 nan 8.370 nan 0.000 0.493 40 E N -0.870 119.352 120.200 0.038 0.000 2.048 40 E HA -0.201 4.149 4.350 -0.000 0.000 0.202 40 E C 1.877 178.489 176.600 0.020 0.000 1.021 40 E CA 1.354 57.771 56.400 0.028 0.000 0.825 40 E CB -0.140 29.580 29.700 0.033 0.000 0.756 40 E HN 0.394 nan 8.360 nan 0.000 0.454 41 L N 1.561 122.772 121.223 -0.019 0.000 2.013 41 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 41 L C 1.987 178.807 176.870 -0.084 0.000 1.073 41 L CA 2.008 56.764 54.840 -0.141 0.000 0.753 41 L CB -0.450 41.309 42.059 -0.500 0.000 0.890 41 L HN 0.089 nan 8.230 nan 0.000 0.432 42 D N -0.807 119.612 120.400 0.032 0.000 2.123 42 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 42 D C 2.267 178.582 176.300 0.026 0.000 0.992 42 D CA 1.130 55.194 54.000 0.106 0.000 0.833 42 D CB 0.003 40.902 40.800 0.164 0.000 0.954 42 D HN 0.278 nan 8.370 nan 0.000 0.455 43 R N -0.338 120.150 120.500 -0.020 0.000 2.189 43 R HA -0.025 4.315 4.340 -0.000 0.000 0.218 43 R C 2.491 178.794 176.300 0.004 0.000 1.074 43 R CA 0.395 56.452 56.100 -0.072 0.000 0.991 43 R CB -0.607 29.657 30.300 -0.059 0.000 0.883 43 R HN 0.324 nan 8.270 nan 0.000 0.457 44 c N 0.024 118.674 118.600 0.083 0.000 2.436 44 c HA -0.134 4.435 4.570 -0.000 0.000 0.277 44 c C 2.671 176.911 174.090 0.250 0.000 1.241 44 c CA 0.505 56.946 56.329 0.186 0.000 1.721 44 c CB -0.753 41.985 42.510 0.379 0.000 2.043 44 c HN 0.554 nan 8.230 nan 0.000 0.472 45 c N 0.382 119.154 118.600 0.287 0.000 2.511 45 c HA -0.034 4.535 4.570 -0.000 0.000 0.277 45 c C 2.414 176.645 174.090 0.236 0.000 1.451 45 c CA 0.491 57.009 56.329 0.315 0.000 1.735 45 c CB -2.119 40.568 42.510 0.294 0.000 1.704 45 c HN 0.691 nan 8.230 nan 0.000 0.571 46 Q N 0.590 120.441 119.800 0.085 0.000 2.304 46 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 46 Q C 2.058 178.066 176.000 0.012 0.000 0.936 46 Q CA 1.096 56.880 55.803 -0.030 0.000 0.878 46 Q CB 0.031 28.521 28.738 -0.413 0.000 0.983 46 Q HN 0.547 nan 8.270 nan 0.000 0.516 47 T N 0.248 114.808 114.554 0.009 0.000 2.788 47 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 47 T C 0.685 175.381 174.700 -0.007 0.000 1.044 47 T CA 0.938 63.037 62.100 -0.002 0.000 1.139 47 T CB -0.248 68.617 68.868 -0.004 0.000 0.867 47 T HN 0.281 nan 8.240 nan 0.000 0.454 48 H N 0.992 120.013 119.070 -0.081 0.000 2.908 48 H HA 0.315 4.871 4.556 -0.000 0.000 0.269 48 H C -0.161 175.075 175.328 -0.154 0.000 1.303 48 H CA 0.472 56.398 56.048 -0.204 0.000 1.341 48 H CB 0.095 29.717 29.762 -0.233 0.000 1.519 48 H HN 0.279 nan 8.280 nan 0.000 0.505 49 D N 2.068 122.353 120.400 -0.192 0.000 2.465 49 D HA -0.138 4.502 4.640 -0.000 0.000 0.757 49 D C 1.033 177.338 176.300 0.007 0.000 0.335 49 D CA 0.151 54.129 54.000 -0.037 0.000 1.248 49 D CB -0.322 40.555 40.800 0.129 0.000 1.129 49 D HN 0.517 nan 8.370 nan 0.000 0.330 50 N N -0.016 118.688 118.700 0.007 0.000 2.173 50 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 50 N C 1.674 177.205 175.510 0.035 0.000 1.025 50 N CA 1.222 54.290 53.050 0.030 0.000 0.852 50 N CB -0.011 38.490 38.487 0.022 0.000 0.998 50 N HN 0.243 nan 8.380 nan 0.000 0.427 51 c N 0.512 119.100 118.600 -0.021 0.000 2.411 51 c HA -0.128 4.442 4.570 -0.000 0.000 0.279 51 c C 2.241 176.393 174.090 0.104 0.000 1.288 51 c CA 0.667 56.985 56.329 -0.018 0.000 1.764 51 c CB -1.406 40.986 42.510 -0.196 0.000 1.974 51 c HN 0.452 nan 8.230 nan 0.000 0.498 52 Y N 0.938 121.099 120.300 -0.232 0.000 2.457 52 Y HA -0.002 4.547 4.550 -0.001 0.000 0.292 52 Y C 2.200 178.039 175.900 -0.101 0.000 1.125 52 Y CA 1.311 59.279 58.100 -0.219 0.000 1.254 52 Y CB -0.657 37.607 38.460 -0.326 0.000 1.012 52 Y HN 0.412 nan 8.280 nan 0.000 0.555 53 D N -0.361 120.096 120.400 0.094 0.000 2.110 53 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 53 D C 2.034 178.363 176.300 0.048 0.000 0.975 53 D CA 1.154 55.182 54.000 0.046 0.000 0.839 53 D CB -0.103 40.724 40.800 0.044 0.000 0.996 53 D HN 0.208 nan 8.370 nan 0.000 0.464 54 K N 0.997 121.458 120.400 0.103 0.000 2.034 54 K HA -0.159 4.160 4.320 -0.000 0.000 0.214 54 K C 2.166 178.779 176.600 0.020 0.000 1.051 54 K CA 1.511 57.847 56.287 0.081 0.000 0.931 54 K CB -0.267 32.367 32.500 0.225 0.000 0.715 54 K HN 0.036 nan 8.250 nan 0.000 0.446 55 A N 1.801 124.776 122.820 0.258 0.000 1.948 55 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 55 A C 1.903 179.469 177.584 -0.031 0.000 1.177 55 A CA 1.865 54.006 52.037 0.174 0.000 0.636 55 A CB -0.483 18.671 19.000 0.257 0.000 0.815 55 A HN 0.387 nan 8.150 nan 0.000 0.449 56 E N -0.517 119.656 120.200 -0.046 0.000 2.274 56 E HA -0.106 4.243 4.350 -0.000 0.000 0.194 56 E C 1.466 178.025 176.600 -0.068 0.000 0.996 56 E CA 0.975 57.332 56.400 -0.071 0.000 0.840 56 E CB -0.069 29.587 29.700 -0.073 0.000 0.772 56 E HN 0.607 nan 8.360 nan 0.000 0.491 57 K N 0.387 120.743 120.400 -0.072 0.000 2.374 57 K HA 0.150 4.470 4.320 -0.000 0.000 0.196 57 K C 0.326 176.855 176.600 -0.119 0.000 1.023 57 K CA -0.058 56.182 56.287 -0.079 0.000 1.103 57 K CB 0.534 32.996 32.500 -0.063 0.000 0.848 57 K HN 0.050 nan 8.250 nan 0.000 0.528 58 L N 2.818 123.939 121.223 -0.170 0.000 2.477 58 L HA 0.038 4.378 4.340 -0.000 0.000 0.272 58 L C -1.547 175.238 176.870 -0.142 0.000 1.157 58 L CA -0.969 53.737 54.840 -0.224 0.000 0.889 58 L CB 0.466 42.315 42.059 -0.351 0.000 1.158 58 L HN -0.158 nan 8.230 nan 0.000 0.473 59 P HA -0.208 nan 4.420 nan 0.000 0.216 59 P C 0.843 178.099 177.300 -0.073 0.000 1.154 59 P CA 1.304 64.354 63.100 -0.083 0.000 0.865 59 P CB 0.316 31.971 31.700 -0.075 0.000 0.789 60 E N -2.106 118.042 120.200 -0.085 0.000 2.515 60 E HA -0.062 4.288 4.350 -0.000 0.000 0.201 60 E C -0.029 176.541 176.600 -0.051 0.000 1.071 60 E CA 0.328 56.690 56.400 -0.063 0.000 0.880 60 E CB -0.614 29.047 29.700 -0.065 0.000 0.828 60 E HN 0.199 nan 8.360 nan 0.000 0.540 61 c N 2.077 120.640 118.600 -0.062 0.000 2.242 61 c HA 0.330 4.899 4.570 -0.000 0.000 0.317 61 c C -0.325 173.739 174.090 -0.043 0.000 1.087 61 c CA -0.913 55.388 56.329 -0.046 0.000 1.535 61 c CB -1.024 41.453 42.510 -0.055 0.000 1.893 61 c HN 0.205 nan 8.230 nan 0.000 0.426 62 K N 2.126 122.507 120.400 -0.032 0.000 2.375 62 K HA 0.850 5.170 4.320 -0.000 0.000 0.249 62 K C 0.078 176.665 176.600 -0.022 0.000 0.942 62 K CA -0.336 55.934 56.287 -0.028 0.000 0.806 62 K CB 1.859 34.343 32.500 -0.026 0.000 1.227 62 K HN 0.787 nan 8.250 nan 0.000 0.430 63 G N 1.364 110.152 108.800 -0.020 0.000 2.712 63 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.683 63 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.683 63 G C -0.431 174.459 174.900 -0.016 0.000 1.320 63 G CA -1.063 44.027 45.100 -0.016 0.000 0.847 63 G HN 0.570 nan 8.290 nan 0.000 0.553 64 I N 1.144 121.707 120.570 -0.011 0.000 2.815 64 I HA 0.132 4.301 4.170 -0.000 0.000 0.291 64 I C 1.795 177.905 176.117 -0.011 0.000 1.209 64 I CA 0.581 61.875 61.300 -0.010 0.000 1.431 64 I CB 0.239 38.236 38.000 -0.005 0.000 1.351 64 I HN 0.766 nan 8.210 nan 0.000 0.585 65 L N 4.067 125.282 121.223 -0.014 0.000 4.089 65 L HA -0.260 4.080 4.340 -0.000 0.000 0.408 65 L C 1.350 178.206 176.870 -0.023 0.000 1.184 65 L CA 0.630 55.460 54.840 -0.017 0.000 0.947 65 L CB -1.603 40.449 42.059 -0.012 0.000 2.066 65 L HN 0.920 nan 8.230 nan 0.000 0.851 66 S N -2.118 113.564 115.700 -0.029 0.000 2.512 66 S HA 0.219 4.689 4.470 -0.000 0.000 0.216 66 S C 1.117 175.681 174.600 -0.061 0.000 1.006 66 S CA 0.326 58.506 58.200 -0.033 0.000 0.915 66 S CB 0.613 63.796 63.200 -0.030 0.000 0.824 66 S HN 0.460 nan 8.310 nan 0.000 0.497 67 G N 2.656 111.410 108.800 -0.076 0.000 2.491 67 G HA2 0.406 4.366 3.960 -0.000 0.000 0.242 67 G HA3 0.406 4.366 3.960 -0.000 0.000 0.242 67 G C -1.648 173.137 174.900 -0.192 0.000 1.266 67 G CA -1.111 43.909 45.100 -0.133 0.000 0.844 67 G HN 0.150 nan 8.290 nan 0.000 0.571 68 P HA -0.192 nan 4.420 nan 0.000 0.216 68 P C 1.156 178.288 177.300 -0.279 0.000 1.153 68 P CA 1.144 63.879 63.100 -0.608 0.000 0.858 68 P CB 0.070 30.814 31.700 -1.593 0.000 0.789 69 Y N -0.541 119.638 120.300 -0.202 0.000 2.200 69 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 69 Y C 2.226 178.064 175.900 -0.104 0.000 1.137 69 Y CA 0.818 58.886 58.100 -0.054 0.000 1.163 69 Y CB -1.529 36.931 38.460 0.000 0.000 0.988 69 Y HN -0.110 nan 8.280 nan 0.000 0.518 70 V N -2.255 117.692 119.914 0.055 0.000 3.590 70 V HA 0.166 4.285 4.120 -0.000 0.000 0.265 70 V C 0.583 176.642 176.094 -0.060 0.000 1.239 70 V CA 0.071 62.352 62.300 -0.030 0.000 1.117 70 V CB -0.490 31.323 31.823 -0.017 0.000 0.818 70 V HN 0.167 nan 8.190 nan 0.000 0.451 71 N N 2.413 121.076 118.700 -0.063 0.000 2.420 71 N HA 0.133 4.873 4.740 -0.000 0.000 0.262 71 N C -0.251 175.189 175.510 -0.116 0.000 1.144 71 N CA 0.452 53.466 53.050 -0.059 0.000 0.952 71 N CB 0.785 39.253 38.487 -0.032 0.000 1.081 71 N HN 0.411 nan 8.380 nan 0.000 0.480 72 T N 5.351 119.842 114.554 -0.105 0.000 2.727 72 T HA 0.211 4.561 4.350 -0.000 0.000 0.298 72 T C -0.100 174.550 174.700 -0.083 0.000 0.942 72 T CA -0.198 61.796 62.100 -0.177 0.000 0.997 72 T CB -0.332 68.488 68.868 -0.080 0.000 0.917 72 T HN 0.387 nan 8.240 nan 0.000 0.487 73 Y N 1.023 121.376 120.300 0.089 0.000 2.534 73 Y HA 0.794 5.344 4.550 0.000 0.000 0.338 73 Y C 0.526 176.510 175.900 0.141 0.000 1.279 73 Y CA -2.078 56.078 58.100 0.093 0.000 1.436 73 Y CB 0.170 38.677 38.460 0.078 0.000 1.573 73 Y HN 0.408 nan 8.280 nan 0.000 0.567 74 S N 0.468 116.458 115.700 0.484 0.000 2.478 74 S HA 0.664 5.133 4.470 -0.000 0.000 0.312 74 S C -1.460 173.365 174.600 0.375 0.000 1.094 74 S CA -0.459 57.940 58.200 0.332 0.000 1.081 74 S CB -0.327 62.970 63.200 0.161 0.000 1.007 74 S HN 0.792 nan 8.310 nan 0.000 0.475 75 Y N 1.642 122.061 120.300 0.197 0.000 2.705 75 Y HA 0.744 5.294 4.550 -0.000 0.000 0.332 75 Y C -1.577 174.377 175.900 0.090 0.000 1.221 75 Y CA -1.058 57.114 58.100 0.119 0.000 1.059 75 Y CB 1.203 39.752 38.460 0.148 0.000 1.298 75 Y HN 0.500 nan 8.280 nan 0.000 0.459 76 D N 0.741 121.154 120.400 0.022 0.000 2.934 76 D HA 0.308 4.947 4.640 -0.000 0.000 0.230 76 D C -1.830 174.544 176.300 0.124 0.000 1.204 76 D CA -0.291 53.659 54.000 -0.085 0.000 0.873 76 D CB 2.673 43.452 40.800 -0.035 0.000 1.645 76 D HN 0.921 nan 8.370 nan 0.000 0.502 77 c N 4.145 122.793 118.600 0.080 0.000 2.301 77 c HA 0.642 5.211 4.570 -0.000 0.000 0.313 77 c C -0.623 173.504 174.090 0.062 0.000 1.121 77 c CA -0.018 56.395 56.329 0.140 0.000 1.507 77 c CB -0.821 41.821 42.510 0.220 0.000 1.975 77 c HN 0.501 nan 8.230 nan 0.000 0.425 78 T N 4.573 119.156 114.554 0.048 0.000 2.792 78 T HA 0.353 4.702 4.350 -0.000 0.000 0.280 78 T C -0.229 174.487 174.700 0.027 0.000 0.990 78 T CA -0.031 62.085 62.100 0.028 0.000 0.960 78 T CB 1.113 69.991 68.868 0.017 0.000 0.939 78 T HN 0.704 nan 8.240 nan 0.000 0.439 79 D N 2.307 122.721 120.400 0.022 0.000 2.737 79 D HA -0.196 4.443 4.640 -0.000 0.000 0.233 79 D C 1.265 177.578 176.300 0.022 0.000 1.155 79 D CA 1.979 55.990 54.000 0.019 0.000 0.667 79 D CB -1.256 39.553 40.800 0.014 0.000 1.060 79 D HN 1.225 nan 8.370 nan 0.000 0.427 80 G N -0.829 107.989 108.800 0.029 0.000 2.159 80 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.256 80 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.256 80 G C 0.213 175.129 174.900 0.028 0.000 0.977 80 G CA 0.634 45.751 45.100 0.029 0.000 0.652 80 G HN 0.485 nan 8.290 nan 0.000 0.531 81 K N -0.088 120.332 120.400 0.032 0.000 2.345 81 K HA 0.648 4.968 4.320 -0.000 0.000 0.255 81 K C 0.066 176.694 176.600 0.047 0.000 0.934 81 K CA -0.786 55.518 56.287 0.029 0.000 0.801 81 K CB 1.807 34.319 32.500 0.020 0.000 1.137 81 K HN 0.129 nan 8.250 nan 0.000 0.424 82 L N 2.137 123.385 121.223 0.042 0.000 2.312 82 L HA 0.418 4.757 4.340 -0.000 0.000 0.281 82 L C -0.166 176.733 176.870 0.047 0.000 1.070 82 L CA -0.289 54.591 54.840 0.067 0.000 0.805 82 L CB 1.583 43.659 42.059 0.029 0.000 1.174 82 L HN 0.595 nan 8.230 nan 0.000 0.434 83 T N 1.216 115.820 114.554 0.084 0.000 2.928 83 T HA 0.274 4.623 4.350 -0.000 0.000 0.296 83 T C -0.762 173.982 174.700 0.073 0.000 1.000 83 T CA -0.398 61.733 62.100 0.052 0.000 0.989 83 T CB 1.211 70.104 68.868 0.043 0.000 1.005 83 T HN 0.480 nan 8.240 nan 0.000 0.442 84 c N 3.741 122.352 118.600 0.017 0.000 2.325 84 c HA 0.311 4.881 4.570 -0.000 0.000 0.347 84 c C 1.670 175.775 174.090 0.026 0.000 1.263 84 c CA -0.842 55.490 56.329 0.005 0.000 1.806 84 c CB -0.471 41.987 42.510 -0.087 0.000 2.405 84 c HN 0.837 nan 8.230 nan 0.000 0.537 85 N N 0.966 119.701 118.700 0.058 0.000 2.424 85 N HA -0.019 4.721 4.740 -0.000 0.000 0.178 85 N C 0.027 175.564 175.510 0.046 0.000 1.060 85 N CA 0.417 53.495 53.050 0.047 0.000 0.901 85 N CB -0.052 38.464 38.487 0.048 0.000 0.979 85 N HN 0.702 nan 8.380 nan 0.000 0.451 86 D N 1.644 122.078 120.400 0.058 0.000 2.472 86 D HA -0.004 4.636 4.640 -0.000 0.000 0.248 86 D C 0.892 177.214 176.300 0.038 0.000 1.174 86 D CA 0.625 54.659 54.000 0.058 0.000 0.883 86 D CB 1.254 42.099 40.800 0.076 0.000 1.149 86 D HN 0.298 nan 8.370 nan 0.000 0.488 87 Q N 2.218 122.038 119.800 0.034 0.000 2.612 87 Q HA -0.019 4.321 4.340 -0.000 0.000 0.193 87 Q C 1.618 177.632 176.000 0.025 0.000 0.828 87 Q CA -0.224 55.594 55.803 0.025 0.000 0.851 87 Q CB 0.027 28.777 28.738 0.019 0.000 1.178 87 Q HN 0.073 nan 8.270 nan 0.000 0.634 88 K N 1.765 122.179 120.400 0.023 0.000 1.990 88 K HA -0.172 4.148 4.320 -0.000 0.000 0.225 88 K C 0.814 177.426 176.600 0.021 0.000 1.053 88 K CA 1.567 57.866 56.287 0.020 0.000 0.982 88 K CB -0.589 31.922 32.500 0.019 0.000 0.734 88 K HN 0.116 nan 8.250 nan 0.000 0.448 89 D N 1.274 121.692 120.400 0.030 0.000 2.398 89 D HA -0.026 4.614 4.640 -0.000 0.000 0.250 89 D C 0.145 176.469 176.300 0.041 0.000 1.287 89 D CA 0.209 54.228 54.000 0.033 0.000 0.992 89 D CB 0.299 41.125 40.800 0.043 0.000 1.071 89 D HN 0.080 nan 8.370 nan 0.000 0.514 90 K N 2.153 122.570 120.400 0.028 0.000 2.504 90 K HA -0.083 4.237 4.320 -0.000 0.000 0.195 90 K C 1.658 178.290 176.600 0.054 0.000 1.036 90 K CA 0.094 56.402 56.287 0.036 0.000 0.984 90 K CB -0.049 32.458 32.500 0.010 0.000 0.788 90 K HN 0.476 nan 8.250 nan 0.000 0.488 91 c N 1.147 119.774 118.600 0.045 0.000 2.544 91 c HA 0.009 4.579 4.570 -0.000 0.000 0.280 91 c C 2.281 176.438 174.090 0.111 0.000 1.295 91 c CA 0.656 57.020 56.329 0.059 0.000 1.702 91 c CB -0.292 42.231 42.510 0.022 0.000 2.090 91 c HN 0.380 nan 8.230 nan 0.000 0.493 92 K N 0.498 120.960 120.400 0.102 0.000 2.074 92 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 92 K C 1.859 178.536 176.600 0.128 0.000 1.048 92 K CA 1.720 58.100 56.287 0.155 0.000 0.926 92 K CB -0.585 32.019 32.500 0.172 0.000 0.713 92 K HN 0.501 nan 8.250 nan 0.000 0.444 93 L N 0.822 122.098 121.223 0.089 0.000 2.013 93 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 93 L C 2.089 178.969 176.870 0.017 0.000 1.073 93 L CA 1.643 56.502 54.840 0.033 0.000 0.753 93 L CB -0.624 41.466 42.059 0.051 0.000 0.890 93 L HN 0.095 nan 8.230 nan 0.000 0.432 94 F N -0.559 119.356 119.950 -0.059 0.000 2.134 94 F HA -0.216 4.311 4.527 -0.001 0.000 0.299 94 F C 2.102 177.848 175.800 -0.090 0.000 1.097 94 F CA 1.464 59.421 58.000 -0.071 0.000 1.264 94 F CB -0.209 38.754 39.000 -0.060 0.000 1.001 94 F HN 0.116 nan 8.300 nan 0.000 0.479 95 I N -0.230 120.324 120.570 -0.027 0.000 2.202 95 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 95 I C 2.906 178.893 176.117 -0.216 0.000 1.091 95 I CA 0.997 62.239 61.300 -0.097 0.000 1.368 95 I CB -1.628 36.413 38.000 0.068 0.000 1.058 95 I HN 0.388 nan 8.210 nan 0.000 0.410 96 c N 0.946 119.288 118.600 -0.430 0.000 2.425 96 c HA -0.148 4.422 4.570 -0.000 0.000 0.277 96 c C 2.747 176.524 174.090 -0.523 0.000 1.280 96 c CA 0.987 56.724 56.329 -0.986 0.000 1.744 96 c CB -1.287 40.587 42.510 -1.059 0.000 1.989 96 c HN 0.508 nan 8.230 nan 0.000 0.491 97 N N -0.043 118.427 118.700 -0.383 0.000 2.309 97 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 97 N C 1.694 177.000 175.510 -0.340 0.000 1.018 97 N CA 1.604 54.461 53.050 -0.321 0.000 0.876 97 N CB -0.377 37.941 38.487 -0.282 0.000 0.972 97 N HN 0.616 nan 8.380 nan 0.000 0.434 98 c N 0.702 119.064 118.600 -0.397 0.000 2.476 98 c HA -0.038 4.531 4.570 -0.000 0.000 0.278 98 c C 2.256 176.218 174.090 -0.213 0.000 1.274 98 c CA 0.235 56.371 56.329 -0.322 0.000 1.713 98 c CB -0.718 41.619 42.510 -0.288 0.000 2.039 98 c HN 0.419 nan 8.230 nan 0.000 0.484 99 D N 0.321 120.577 120.400 -0.241 0.000 2.117 99 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 99 D C 2.253 178.443 176.300 -0.184 0.000 0.987 99 D CA 1.086 54.890 54.000 -0.328 0.000 0.829 99 D CB -0.523 40.171 40.800 -0.176 0.000 0.961 99 D HN 0.489 nan 8.370 nan 0.000 0.460 100 R N 0.326 120.701 120.500 -0.209 0.000 2.070 100 R HA -0.117 4.223 4.340 -0.000 0.000 0.233 100 R C 2.068 178.267 176.300 -0.167 0.000 1.137 100 R CA 1.840 57.839 56.100 -0.169 0.000 0.945 100 R CB -0.380 29.818 30.300 -0.169 0.000 0.845 100 R HN 0.045 nan 8.270 nan 0.000 0.430 101 T N 0.759 115.206 114.554 -0.177 0.000 2.720 101 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 101 T C 1.806 176.381 174.700 -0.207 0.000 1.037 101 T CA 1.520 63.525 62.100 -0.159 0.000 1.144 101 T CB -0.369 68.411 68.868 -0.147 0.000 0.864 101 T HN 0.508 nan 8.240 nan 0.000 0.444 102 A N 1.481 124.133 122.820 -0.281 0.000 1.858 102 A HA 0.169 4.489 4.320 -0.000 0.000 0.216 102 A C 2.682 179.721 177.584 -0.908 0.000 1.190 102 A CA 1.855 53.556 52.037 -0.559 0.000 0.617 102 A CB -1.214 17.412 19.000 -0.624 0.000 0.827 102 A HN 0.510 nan 8.150 nan 0.000 0.443 103 A N -0.884 121.606 122.820 -0.549 0.000 1.978 103 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 103 A C 2.248 179.663 177.584 -0.281 0.000 1.170 103 A CA 1.883 53.639 52.037 -0.468 0.000 0.636 103 A CB -0.506 18.372 19.000 -0.204 0.000 0.810 103 A HN 0.551 nan 8.150 nan 0.000 0.448 104 M N -1.841 117.636 119.600 -0.205 0.000 2.236 104 M HA -0.097 4.382 4.480 -0.000 0.000 0.266 104 M C 2.401 178.665 176.300 -0.061 0.000 1.070 104 M CA 1.058 56.298 55.300 -0.101 0.000 1.137 104 M CB -0.386 32.167 32.600 -0.080 0.000 1.378 104 M HN 0.626 nan 8.290 nan 0.000 0.426 105 c N 0.324 118.868 118.600 -0.093 0.000 2.429 105 c HA -0.164 4.406 4.570 -0.000 0.000 0.277 105 c C 2.614 176.803 174.090 0.164 0.000 1.262 105 c CA 0.646 56.984 56.329 0.015 0.000 1.733 105 c CB -0.945 41.569 42.510 0.006 0.000 2.010 105 c HN 0.436 nan 8.230 nan 0.000 0.483 106 F N 1.924 121.791 119.950 -0.137 0.000 2.026 106 F HA -0.028 4.498 4.527 -0.001 0.000 0.296 106 F C 2.698 178.469 175.800 -0.048 0.000 1.133 106 F CA 1.370 59.260 58.000 -0.184 0.000 1.188 106 F CB -1.833 36.839 39.000 -0.547 0.000 0.968 106 F HN 0.279 nan 8.300 nan 0.000 0.476 107 A N -0.123 122.787 122.820 0.151 0.000 1.884 107 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 107 A C 2.198 179.841 177.584 0.098 0.000 1.197 107 A CA 2.042 54.145 52.037 0.111 0.000 0.637 107 A CB -0.981 18.052 19.000 0.055 0.000 0.827 107 A HN 0.353 nan 8.150 nan 0.000 0.450 108 K N -0.484 119.961 120.400 0.076 0.000 2.574 108 K HA 0.178 4.498 4.320 -0.000 0.000 0.193 108 K C 0.196 176.840 176.600 0.073 0.000 1.035 108 K CA 0.353 56.677 56.287 0.061 0.000 0.982 108 K CB -0.326 32.198 32.500 0.040 0.000 0.795 108 K HN 0.509 nan 8.250 nan 0.000 0.491 109 A N 2.354 125.235 122.820 0.102 0.000 2.342 109 A HA 0.403 4.722 4.320 -0.000 0.000 0.323 109 A C -2.523 175.128 177.584 0.112 0.000 1.125 109 A CA -1.704 50.389 52.037 0.093 0.000 0.785 109 A CB 0.605 19.656 19.000 0.086 0.000 1.221 109 A HN -0.019 nan 8.150 nan 0.000 0.463 110 P HA -0.045 nan 4.420 nan 0.000 0.260 110 P C -1.241 176.147 177.300 0.146 0.000 1.185 110 P CA 0.723 63.890 63.100 0.112 0.000 0.763 110 P CB 0.027 31.775 31.700 0.079 0.000 0.776 111 Y N 4.263 124.596 120.300 0.055 0.000 2.335 111 Y HA 0.406 4.955 4.550 -0.000 0.000 0.339 111 Y C -0.166 175.812 175.900 0.131 0.000 0.987 111 Y CA -0.896 57.251 58.100 0.078 0.000 1.140 111 Y CB 0.739 39.205 38.460 0.010 0.000 1.173 111 Y HN 0.175 nan 8.280 nan 0.000 0.486 112 I N 6.346 126.966 120.570 0.083 0.000 2.328 112 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 112 I C 0.955 177.066 176.117 -0.010 0.000 1.012 112 I CA -0.179 61.160 61.300 0.064 0.000 1.195 112 I CB 1.439 39.432 38.000 -0.011 0.000 1.350 112 I HN 0.667 nan 8.210 nan 0.000 0.464 113 E N 4.330 124.623 120.200 0.154 0.000 2.118 113 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 113 E C 2.089 178.671 176.600 -0.031 0.000 0.992 113 E CA 1.548 58.041 56.400 0.153 0.000 0.804 113 E CB -0.066 29.716 29.700 0.136 0.000 0.741 113 E HN 0.783 nan 8.360 nan 0.000 0.458 114 A N 1.667 124.446 122.820 -0.068 0.000 2.070 114 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 114 A C 1.677 179.131 177.584 -0.216 0.000 1.159 114 A CA 0.944 52.918 52.037 -0.105 0.000 0.656 114 A CB -0.342 18.615 19.000 -0.072 0.000 0.800 114 A HN 0.113 nan 8.150 nan 0.000 0.453 115 N N 1.117 119.578 118.700 -0.398 0.000 2.571 115 N HA -0.031 4.709 4.740 -0.000 0.000 0.189 115 N C -0.444 174.616 175.510 -0.750 0.000 1.154 115 N CA 0.231 52.888 53.050 -0.655 0.000 0.907 115 N CB -0.239 37.634 38.487 -1.022 0.000 0.977 115 N HN 0.393 nan 8.380 nan 0.000 0.449 116 N N 0.757 119.185 118.700 -0.454 0.000 2.514 116 N HA -0.009 4.730 4.740 -0.000 0.000 0.277 116 N C 0.067 175.551 175.510 -0.042 0.000 1.126 116 N CA -0.030 52.891 53.050 -0.214 0.000 0.978 116 N CB 0.315 38.770 38.487 -0.053 0.000 1.106 116 N HN 0.166 nan 8.380 nan 0.000 0.461 117 H N -0.109 118.894 119.070 -0.111 0.000 2.604 117 H HA -0.176 4.380 4.556 -0.000 0.000 0.321 117 H C -0.001 175.278 175.328 -0.082 0.000 1.132 117 H CA 0.239 56.244 56.048 -0.071 0.000 1.129 117 H CB -1.444 28.289 29.762 -0.048 0.000 1.526 117 H HN 0.560 nan 8.280 nan 0.000 0.415 118 I N -3.255 117.207 120.570 -0.180 0.000 3.194 118 I HA 0.111 4.280 4.170 -0.000 0.000 0.283 118 I C 1.905 177.881 176.117 -0.235 0.000 1.199 118 I CA -0.265 60.923 61.300 -0.187 0.000 1.328 118 I CB 0.511 38.421 38.000 -0.149 0.000 1.404 118 I HN 0.114 nan 8.210 nan 0.000 0.618 119 D N 2.688 122.989 120.400 -0.166 0.000 2.865 119 D HA -0.176 4.463 4.640 -0.000 0.000 0.271 119 D C -1.860 174.346 176.300 -0.158 0.000 1.158 119 D CA 2.713 56.626 54.000 -0.145 0.000 1.048 119 D CB -1.097 39.648 40.800 -0.091 0.000 1.380 119 D HN 0.899 nan 8.370 nan 0.000 0.520 120 P HA 0.155 nan 4.420 nan 0.000 0.426 120 P C -0.638 176.627 177.300 -0.058 0.000 1.228 120 P CA -0.089 62.964 63.100 -0.078 0.000 1.725 120 P CB 0.348 32.008 31.700 -0.067 0.000 3.661 121 N N -1.558 117.118 118.700 -0.041 0.000 1.985 121 N HA -0.122 4.618 4.740 -0.000 0.000 0.213 121 N C 1.249 176.748 175.510 -0.019 0.000 1.556 121 N CA 1.470 54.503 53.050 -0.029 0.000 4.050 121 N CB -1.442 37.026 38.487 -0.032 0.000 1.018 121 N HN 0.559 nan 8.380 nan 0.000 0.670 122 R N 0.176 120.662 120.500 -0.024 0.000 2.350 122 R HA -0.038 4.302 4.340 -0.000 0.000 0.246 122 R C 0.059 176.365 176.300 0.010 0.000 1.182 122 R CA 1.444 57.538 56.100 -0.011 0.000 1.030 122 R CB -0.568 29.718 30.300 -0.022 0.000 0.861 122 R HN 0.388 nan 8.270 nan 0.000 0.483 123 c N 0.859 119.460 118.600 0.002 0.000 3.276 123 c HA 0.390 4.960 4.570 -0.000 0.000 0.226 123 c C 0.153 174.245 174.090 0.003 0.000 1.502 123 c CA -0.975 55.364 56.329 0.016 0.000 1.488 123 c CB -0.228 42.280 42.510 -0.004 0.000 2.014 123 c HN 0.240 nan 8.230 nan 0.000 0.492 124 K N 0.000 120.407 120.400 0.011 0.000 2.780 124 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 124 K CA 0.000 56.292 56.287 0.008 0.000 0.838 124 K CB 0.000 32.501 32.500 0.002 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543