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_D 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 0.000 175.381 175.510 -0.215 0.000 1.280 1 N CA 0.000 52.864 53.050 -0.310 0.000 0.885 1 N CB 0.000 38.324 38.487 -0.272 0.000 1.341 2 L N 0.884 121.891 121.223 -0.360 0.000 2.021 2 L HA -0.088 4.252 4.340 -0.000 0.000 0.215 2 L C 2.171 178.996 176.870 -0.074 0.000 1.074 2 L CA 1.791 56.468 54.840 -0.272 0.000 0.760 2 L CB -0.736 40.908 42.059 -0.691 0.000 0.889 2 L HN 0.657 nan 8.230 nan 0.000 0.433 3 L N -1.382 119.765 121.223 -0.127 0.000 2.093 3 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 3 L C 2.611 179.480 176.870 -0.001 0.000 1.085 3 L CA 1.230 56.042 54.840 -0.046 0.000 0.755 3 L CB -0.603 41.427 42.059 -0.048 0.000 0.904 3 L HN 0.402 nan 8.230 nan 0.000 0.435 4 Q N -0.820 118.961 119.800 -0.032 0.000 2.124 4 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 4 Q C 2.172 178.198 176.000 0.043 0.000 0.977 4 Q CA 1.539 57.337 55.803 -0.008 0.000 0.850 4 Q CB -0.221 28.388 28.738 -0.216 0.000 0.901 4 Q HN 0.372 nan 8.270 nan 0.000 0.429 5 F N 1.911 121.830 119.950 -0.051 0.000 2.134 5 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 5 F C 2.387 178.159 175.800 -0.046 0.000 1.097 5 F CA 1.513 59.490 58.000 -0.038 0.000 1.264 5 F CB -0.300 38.727 39.000 0.045 0.000 1.001 5 F HN -0.105 nan 8.300 nan 0.000 0.479 6 R N 0.443 120.906 120.500 -0.061 0.000 2.083 6 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 6 R C 1.908 178.150 176.300 -0.097 0.000 1.137 6 R CA 1.967 57.989 56.100 -0.131 0.000 0.951 6 R CB -0.583 29.703 30.300 -0.024 0.000 0.851 6 R HN 0.283 nan 8.270 nan 0.000 0.434 7 N N 0.412 119.101 118.700 -0.019 0.000 2.244 7 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 7 N C 1.800 177.325 175.510 0.025 0.000 1.016 7 N CA 1.349 54.423 53.050 0.039 0.000 0.866 7 N CB -0.156 38.416 38.487 0.142 0.000 0.980 7 N HN 0.361 nan 8.380 nan 0.000 0.430 8 M N 0.270 119.834 119.600 -0.059 0.000 2.175 8 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 8 M C 1.832 178.053 176.300 -0.132 0.000 1.063 8 M CA 1.109 56.353 55.300 -0.094 0.000 1.119 8 M CB -0.201 32.297 32.600 -0.170 0.000 1.377 8 M HN 0.062 nan 8.290 nan 0.000 0.415 9 I N -0.098 120.335 120.570 -0.229 0.000 2.315 9 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 9 I C 2.217 178.297 176.117 -0.061 0.000 1.117 9 I CA 1.251 62.432 61.300 -0.198 0.000 1.404 9 I CB -0.451 37.399 38.000 -0.251 0.000 1.071 9 I HN 0.247 nan 8.210 nan 0.000 0.419 10 K N 0.026 120.404 120.400 -0.037 0.000 2.147 10 K HA -0.204 4.116 4.320 -0.000 0.000 0.205 10 K C 2.306 178.908 176.600 0.004 0.000 1.049 10 K CA 1.457 57.742 56.287 -0.004 0.000 0.936 10 K CB -0.409 32.094 32.500 0.006 0.000 0.722 10 K HN 0.432 nan 8.250 nan 0.000 0.446 11 c N 1.238 119.844 118.600 0.009 0.000 2.453 11 c HA -0.107 4.463 4.570 -0.000 0.000 0.277 11 c C 3.000 177.092 174.090 0.003 0.000 1.262 11 c CA 1.836 58.179 56.329 0.022 0.000 1.718 11 c CB -0.905 41.640 42.510 0.058 0.000 2.031 11 c HN 0.649 nan 8.230 nan 0.000 0.480 12 T N -1.595 112.948 114.554 -0.018 0.000 3.014 12 T HA 0.189 4.539 4.350 -0.000 0.000 0.263 12 T C 0.567 175.265 174.700 -0.003 0.000 1.078 12 T CA 0.756 62.843 62.100 -0.021 0.000 1.135 12 T CB -0.284 68.553 68.868 -0.052 0.000 0.895 12 T HN 0.421 nan 8.240 nan 0.000 0.480 13 I N 2.428 123.001 120.570 0.005 0.000 2.668 13 I HA 0.407 4.577 4.170 -0.000 0.000 0.276 13 I C -2.803 173.317 176.117 0.006 0.000 1.139 13 I CA -2.375 58.937 61.300 0.019 0.000 1.133 13 I CB 1.577 39.615 38.000 0.063 0.000 1.327 13 I HN -0.069 nan 8.210 nan 0.000 0.520 14 P HA 0.201 nan 4.420 nan 0.000 0.269 14 P C 0.580 177.870 177.300 -0.016 0.000 1.209 14 P CA 0.203 63.300 63.100 -0.005 0.000 0.776 14 P CB 0.652 32.350 31.700 -0.003 0.000 0.876 15 G N 1.715 110.504 108.800 -0.019 0.000 2.392 15 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.290 15 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.290 15 G C -0.191 174.679 174.900 -0.049 0.000 1.032 15 G CA 0.069 45.152 45.100 -0.028 0.000 1.269 15 G HN 0.792 nan 8.290 nan 0.000 0.511 16 R N -0.177 120.288 120.500 -0.059 0.000 4.887 16 R HA 0.197 4.537 4.340 -0.000 0.000 0.269 16 R C -1.018 175.226 176.300 -0.094 0.000 0.993 16 R CA -0.762 55.275 56.100 -0.106 0.000 1.421 16 R CB 0.511 30.722 30.300 -0.149 0.000 1.236 16 R HN 0.288 nan 8.270 nan 0.000 0.603 17 E N 6.484 126.625 120.200 -0.098 0.000 2.029 17 E HA 0.204 4.554 4.350 -0.000 0.000 0.276 17 E C -1.965 174.581 176.600 -0.090 0.000 1.163 17 E CA -2.172 54.188 56.400 -0.067 0.000 0.909 17 E CB 1.247 30.920 29.700 -0.045 0.000 1.046 17 E HN 0.312 nan 8.360 nan 0.000 0.406 18 P HA -0.223 nan 4.420 nan 0.000 0.216 18 P C 0.951 178.292 177.300 0.069 0.000 1.154 18 P CA 1.349 64.508 63.100 0.098 0.000 0.865 18 P CB 0.125 31.894 31.700 0.114 0.000 0.789 19 L N -2.168 119.080 121.223 0.041 0.000 2.141 19 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 19 L C 1.653 178.544 176.870 0.034 0.000 1.094 19 L CA 0.596 55.472 54.840 0.060 0.000 0.763 19 L CB -0.611 41.482 42.059 0.057 0.000 0.908 19 L HN 0.013 nan 8.230 nan 0.000 0.437 20 L N -0.442 120.771 121.223 -0.016 0.000 2.968 20 L HA 0.343 4.683 4.340 -0.000 0.000 0.235 20 L C 0.533 177.336 176.870 -0.112 0.000 1.323 20 L CA 0.544 55.370 54.840 -0.023 0.000 1.159 20 L CB -0.218 41.825 42.059 -0.025 0.000 1.523 20 L HN 0.099 nan 8.230 nan 0.000 0.468 21 A N -1.307 121.407 122.820 -0.178 0.000 1.790 21 A HA 0.112 4.432 4.320 -0.000 0.000 0.174 21 A C 0.795 178.124 177.584 -0.425 0.000 2.050 21 A CA 0.116 51.910 52.037 -0.405 0.000 1.622 21 A CB -0.592 17.830 19.000 -0.963 0.000 1.619 21 A HN 0.225 nan 8.150 nan 0.000 0.280 22 F N 0.978 120.894 119.950 -0.057 0.000 2.724 22 F HA 0.265 4.792 4.527 -0.000 0.000 0.306 22 F C 2.157 177.965 175.800 0.013 0.000 1.100 22 F CA 0.962 58.903 58.000 -0.098 0.000 1.255 22 F CB 0.262 39.097 39.000 -0.276 0.000 1.072 22 F HN 0.113 nan 8.300 nan 0.000 0.589 23 S N -0.222 115.578 115.700 0.167 0.000 2.383 23 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 23 S C 0.958 175.615 174.600 0.095 0.000 1.030 23 S CA 1.298 59.583 58.200 0.142 0.000 1.002 23 S CB -0.239 63.026 63.200 0.108 0.000 0.829 23 S HN 0.285 nan 8.310 nan 0.000 0.467 24 N N 0.025 118.726 118.700 0.002 0.000 2.726 24 N HA 0.220 4.960 4.740 -0.000 0.000 0.253 24 N C -1.964 173.510 175.510 -0.059 0.000 1.530 24 N CA -0.086 52.904 53.050 -0.099 0.000 0.772 24 N CB 1.113 39.377 38.487 -0.372 0.000 1.220 24 N HN 0.255 nan 8.380 nan 0.000 0.508 25 Y N 0.779 121.071 120.300 -0.014 0.000 2.376 25 Y HA 0.525 5.075 4.550 -0.000 0.000 0.340 25 Y C 0.880 176.813 175.900 0.055 0.000 0.965 25 Y CA 0.520 58.641 58.100 0.035 0.000 1.078 25 Y CB 1.159 39.678 38.460 0.099 0.000 1.193 25 Y HN 0.579 nan 8.280 nan 0.000 0.452 26 G N 2.785 111.477 108.800 -0.181 0.000 2.582 26 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.288 26 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.288 26 G C 0.679 175.614 174.900 0.057 0.000 1.247 26 G CA 0.211 45.195 45.100 -0.192 0.000 0.972 26 G HN 0.922 nan 8.290 nan 0.000 0.557 27 c N -1.402 117.232 118.600 0.057 0.000 2.735 27 c HA 0.481 5.051 4.570 -0.000 0.000 0.271 27 c C 1.850 175.845 174.090 -0.159 0.000 1.281 27 c CA 1.245 57.574 56.329 0.000 0.000 1.719 27 c CB -0.922 41.573 42.510 -0.024 0.000 2.024 27 c HN 0.499 nan 8.230 nan 0.000 0.566 28 Y N -1.579 118.783 120.300 0.103 0.000 2.441 28 Y HA 0.260 4.810 4.550 0.000 0.000 0.266 28 Y C 1.343 177.328 175.900 0.141 0.000 1.093 28 Y CA -0.385 57.779 58.100 0.108 0.000 1.246 28 Y CB -0.146 38.369 38.460 0.093 0.000 1.262 28 Y HN 0.056 nan 8.280 nan 0.000 0.518 29 c N 2.092 120.881 118.600 0.315 0.000 2.540 29 c HA 0.563 5.133 4.570 -0.000 0.000 0.377 29 c C 1.371 175.600 174.090 0.232 0.000 1.274 29 c CA 0.942 57.438 56.329 0.278 0.000 1.718 29 c CB -0.931 41.739 42.510 0.266 0.000 2.391 29 c HN 0.905 nan 8.230 nan 0.000 0.565 30 G N 3.984 112.924 108.800 0.233 0.000 1.742 30 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.185 30 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.185 30 G C -0.918 174.085 174.900 0.171 0.000 1.174 30 G CA -0.633 44.582 45.100 0.192 0.000 1.276 30 G HN 0.551 nan 8.290 nan 0.000 0.424 31 K N 0.889 121.364 120.400 0.125 0.000 2.541 31 K HA 0.544 4.864 4.320 -0.000 0.000 0.250 31 K C 0.098 176.738 176.600 0.067 0.000 0.950 31 K CA -0.236 56.113 56.287 0.103 0.000 0.805 31 K CB 1.940 34.493 32.500 0.089 0.000 1.166 31 K HN 1.953 nan 8.250 nan 0.000 0.430 32 G N 2.190 111.031 108.800 0.069 0.000 2.269 32 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.237 32 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.237 32 G C 0.187 175.070 174.900 -0.028 0.000 0.761 32 G CA 0.115 45.236 45.100 0.036 0.000 1.141 32 G HN 0.764 nan 8.290 nan 0.000 0.319 33 G N 0.488 109.241 108.800 -0.078 0.000 2.461 33 G HA2 0.982 4.942 3.960 -0.000 0.000 0.329 33 G HA3 0.982 4.942 3.960 -0.000 0.000 0.329 33 G C 0.157 174.698 174.900 -0.598 0.000 1.170 33 G CA 0.431 45.291 45.100 -0.401 0.000 0.935 33 G HN 1.905 nan 8.290 nan 0.000 0.492 34 S N -1.148 114.128 115.700 -0.707 0.000 2.607 34 S HA 0.905 5.375 4.470 -0.000 0.000 0.273 34 S C 0.345 174.753 174.600 -0.321 0.000 1.148 34 S CA 0.379 58.340 58.200 -0.399 0.000 0.833 34 S CB 1.519 64.627 63.200 -0.152 0.000 1.130 34 S HN 2.603 nan 8.310 nan 0.000 0.470 35 G N 0.721 109.507 108.800 -0.023 0.000 2.499 35 G HA2 0.012 3.972 3.960 -0.000 0.000 0.232 35 G HA3 0.012 3.972 3.960 -0.000 0.000 0.232 35 G C -0.419 174.623 174.900 0.237 0.000 1.251 35 G CA -0.184 44.960 45.100 0.074 0.000 0.917 35 G HN 1.492 nan 8.290 nan 0.000 0.580 36 T N 3.389 118.053 114.554 0.185 0.000 2.829 36 T HA 0.648 4.998 4.350 -0.000 0.000 0.280 36 T C -2.501 172.305 174.700 0.177 0.000 0.999 36 T CA -0.542 61.668 62.100 0.182 0.000 0.983 36 T CB 1.976 70.891 68.868 0.079 0.000 0.968 36 T HN 0.504 nan 8.240 nan 0.000 0.446 37 P HA 0.035 nan 4.420 nan 0.000 0.266 37 P C 1.148 178.423 177.300 -0.041 0.000 1.195 37 P CA -0.312 62.853 63.100 0.109 0.000 0.768 37 P CB 0.452 32.180 31.700 0.046 0.000 0.838 38 V N -0.877 118.929 119.914 -0.180 0.000 3.217 38 V HA 0.047 4.167 4.120 -0.000 0.000 0.264 38 V C 0.379 176.319 176.094 -0.256 0.000 1.135 38 V CA 1.470 63.511 62.300 -0.432 0.000 1.142 38 V CB -1.160 30.030 31.823 -1.054 0.000 0.754 38 V HN 0.651 nan 8.190 nan 0.000 0.484 39 D N -2.170 118.204 120.400 -0.042 0.000 2.992 39 D HA 0.143 4.783 4.640 -0.000 0.000 0.349 39 D C 0.684 177.038 176.300 0.090 0.000 1.393 39 D CA -0.003 54.044 54.000 0.079 0.000 0.887 39 D CB 0.754 41.696 40.800 0.237 0.000 1.447 39 D HN -0.145 nan 8.370 nan 0.000 0.524 40 E N -0.244 120.015 120.200 0.098 0.000 2.072 40 E HA 0.027 4.377 4.350 -0.000 0.000 0.191 40 E C 1.862 178.514 176.600 0.087 0.000 0.985 40 E CA 0.969 57.414 56.400 0.075 0.000 0.801 40 E CB -0.245 29.495 29.700 0.066 0.000 0.750 40 E HN 0.449 nan 8.360 nan 0.000 0.452 41 L N 0.546 121.827 121.223 0.098 0.000 1.970 41 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 41 L C 2.026 178.925 176.870 0.050 0.000 1.071 41 L CA 2.203 57.058 54.840 0.024 0.000 0.751 41 L CB -0.481 41.507 42.059 -0.120 0.000 0.889 41 L HN 0.234 nan 8.230 nan 0.000 0.432 42 D N -0.244 120.249 120.400 0.154 0.000 2.133 42 D HA -0.278 4.362 4.640 -0.000 0.000 0.195 42 D C 2.249 178.623 176.300 0.123 0.000 0.997 42 D CA 1.365 55.490 54.000 0.208 0.000 0.840 42 D CB 0.007 40.948 40.800 0.235 0.000 0.947 42 D HN 0.178 nan 8.370 nan 0.000 0.452 43 R N -0.590 119.946 120.500 0.059 0.000 2.115 43 R HA -0.058 4.282 4.340 -0.000 0.000 0.230 43 R C 2.398 178.695 176.300 -0.004 0.000 1.111 43 R CA 1.270 57.353 56.100 -0.028 0.000 0.976 43 R CB -0.501 29.784 30.300 -0.027 0.000 0.870 43 R HN 0.212 nan 8.270 nan 0.000 0.445 44 c N -0.521 118.130 118.600 0.086 0.000 2.413 44 c HA -0.158 4.412 4.570 -0.000 0.000 0.276 44 c C 2.795 176.987 174.090 0.171 0.000 1.248 44 c CA 0.709 57.117 56.329 0.133 0.000 1.742 44 c CB -0.989 41.715 42.510 0.323 0.000 2.017 44 c HN 0.691 nan 8.230 nan 0.000 0.481 45 c N -0.322 118.434 118.600 0.261 0.000 2.435 45 c HA -0.129 4.441 4.570 -0.000 0.000 0.279 45 c C 2.745 176.908 174.090 0.122 0.000 1.321 45 c CA 1.089 57.584 56.329 0.276 0.000 1.752 45 c CB -1.562 41.133 42.510 0.308 0.000 1.959 45 c HN 0.701 nan 8.230 nan 0.000 0.500 46 Q N 0.733 120.484 119.800 -0.083 0.000 2.050 46 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 46 Q C 2.027 177.904 176.000 -0.206 0.000 0.980 46 Q CA 2.181 57.720 55.803 -0.441 0.000 0.840 46 Q CB -0.179 28.002 28.738 -0.927 0.000 0.898 46 Q HN 0.618 nan 8.270 nan 0.000 0.424 47 T N 0.053 114.531 114.554 -0.126 0.000 2.788 47 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 47 T C 1.522 176.192 174.700 -0.051 0.000 1.044 47 T CA 1.351 63.403 62.100 -0.080 0.000 1.139 47 T CB -0.460 68.369 68.868 -0.064 0.000 0.867 47 T HN 0.475 nan 8.240 nan 0.000 0.454 48 H N 0.938 119.902 119.070 -0.176 0.000 2.319 48 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 48 H C 1.827 176.954 175.328 -0.334 0.000 1.092 48 H CA 1.517 57.380 56.048 -0.308 0.000 1.302 48 H CB 0.057 29.606 29.762 -0.356 0.000 1.373 48 H HN 0.230 nan 8.280 nan 0.000 0.497 49 D N 0.134 120.410 120.400 -0.207 0.000 2.092 49 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 49 D C 2.041 178.298 176.300 -0.072 0.000 0.994 49 D CA 1.223 55.125 54.000 -0.164 0.000 0.828 49 D CB -0.646 40.173 40.800 0.032 0.000 0.963 49 D HN 0.368 nan 8.370 nan 0.000 0.450 50 N N -0.214 118.462 118.700 -0.040 0.000 2.149 50 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 50 N C 1.779 177.319 175.510 0.050 0.000 1.019 50 N CA 1.001 54.057 53.050 0.009 0.000 0.857 50 N CB -0.488 37.994 38.487 -0.007 0.000 0.997 50 N HN 0.201 nan 8.380 nan 0.000 0.426 51 c N -0.460 118.151 118.600 0.017 0.000 2.432 51 c HA -0.085 4.485 4.570 -0.000 0.000 0.277 51 c C 2.235 176.491 174.090 0.278 0.000 1.249 51 c CA 0.493 56.882 56.329 0.100 0.000 1.725 51 c CB -1.675 40.816 42.510 -0.032 0.000 2.028 51 c HN 0.487 nan 8.230 nan 0.000 0.477 52 Y N 1.436 121.688 120.300 -0.080 0.000 2.165 52 Y HA -0.121 4.429 4.550 -0.000 0.000 0.286 52 Y C 2.358 178.269 175.900 0.020 0.000 1.155 52 Y CA 1.886 59.953 58.100 -0.057 0.000 1.164 52 Y CB -1.133 37.220 38.460 -0.178 0.000 0.978 52 Y HN 0.379 nan 8.280 nan 0.000 0.513 53 D N -0.166 120.343 120.400 0.182 0.000 2.158 53 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 53 D C 2.055 178.407 176.300 0.085 0.000 0.995 53 D CA 1.377 55.442 54.000 0.108 0.000 0.846 53 D CB -0.148 40.700 40.800 0.081 0.000 0.941 53 D HN 0.327 nan 8.370 nan 0.000 0.456 54 K N 0.202 120.680 120.400 0.131 0.000 2.103 54 K HA 0.029 4.349 4.320 -0.000 0.000 0.204 54 K C 2.086 178.649 176.600 -0.062 0.000 1.052 54 K CA 0.903 57.236 56.287 0.077 0.000 0.945 54 K CB 0.013 32.646 32.500 0.222 0.000 0.722 54 K HN 0.019 nan 8.250 nan 0.000 0.443 55 A N 1.798 124.668 122.820 0.084 0.000 1.933 55 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 55 A C 1.723 179.254 177.584 -0.087 0.000 1.175 55 A CA 1.371 53.377 52.037 -0.051 0.000 0.628 55 A CB -0.345 18.767 19.000 0.187 0.000 0.814 55 A HN 0.302 nan 8.150 nan 0.000 0.444 56 E N -0.242 119.940 120.200 -0.030 0.000 2.333 56 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 56 E C 1.349 177.920 176.600 -0.048 0.000 1.007 56 E CA 1.158 57.541 56.400 -0.029 0.000 0.845 56 E CB -0.100 29.601 29.700 0.001 0.000 0.766 56 E HN 0.631 nan 8.360 nan 0.000 0.507 57 K N 0.075 120.430 120.400 -0.076 0.000 2.360 57 K HA 0.108 4.428 4.320 -0.000 0.000 0.196 57 K C 0.122 176.647 176.600 -0.125 0.000 1.049 57 K CA -0.389 55.849 56.287 -0.081 0.000 1.049 57 K CB 0.504 32.967 32.500 -0.062 0.000 0.881 57 K HN -0.052 nan 8.250 nan 0.000 0.542 58 L N 2.843 123.945 121.223 -0.202 0.000 2.559 58 L HA 0.020 4.360 4.340 -0.000 0.000 0.274 58 L C -1.830 174.949 176.870 -0.151 0.000 1.205 58 L CA -1.251 53.434 54.840 -0.258 0.000 0.907 58 L CB 0.696 42.503 42.059 -0.420 0.000 1.153 58 L HN -0.083 nan 8.230 nan 0.000 0.490 59 P HA -0.196 nan 4.420 nan 0.000 0.216 59 P C 0.764 178.026 177.300 -0.064 0.000 1.154 59 P CA 1.369 64.423 63.100 -0.077 0.000 0.865 59 P CB 0.308 31.968 31.700 -0.065 0.000 0.789 60 E N -1.923 118.235 120.200 -0.071 0.000 2.418 60 E HA -0.050 4.300 4.350 -0.000 0.000 0.197 60 E C 0.248 176.826 176.600 -0.037 0.000 1.026 60 E CA 0.350 56.724 56.400 -0.044 0.000 0.862 60 E CB -0.790 28.891 29.700 -0.032 0.000 0.799 60 E HN 0.192 nan 8.360 nan 0.000 0.518 61 c N 2.409 120.974 118.600 -0.058 0.000 2.252 61 c HA 0.404 4.974 4.570 -0.000 0.000 0.342 61 c C 0.189 174.261 174.090 -0.030 0.000 1.110 61 c CA -0.667 55.639 56.329 -0.038 0.000 1.581 61 c CB -1.406 41.070 42.510 -0.057 0.000 2.087 61 c HN 0.114 nan 8.230 nan 0.000 0.500 62 K N 2.234 122.624 120.400 -0.016 0.000 2.571 62 K HA 0.597 4.917 4.320 -0.000 0.000 0.252 62 K C -0.455 176.141 176.600 -0.006 0.000 0.956 62 K CA -0.031 56.248 56.287 -0.013 0.000 0.822 62 K CB 1.833 34.322 32.500 -0.017 0.000 1.286 62 K HN 0.894 nan 8.250 nan 0.000 0.439 63 G N 2.760 111.557 108.800 -0.006 0.000 2.339 63 G HA2 0.069 4.029 3.960 -0.000 0.000 0.381 63 G HA3 0.069 4.029 3.960 -0.000 0.000 0.381 63 G C -1.062 173.834 174.900 -0.008 0.000 1.400 63 G CA -1.136 43.961 45.100 -0.006 0.000 1.002 63 G HN 0.489 nan 8.290 nan 0.000 0.633 64 I N 1.438 121.998 120.570 -0.016 0.000 2.618 64 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 64 I C 1.655 177.754 176.117 -0.030 0.000 1.146 64 I CA 0.055 61.336 61.300 -0.032 0.000 1.425 64 I CB 0.373 38.346 38.000 -0.045 0.000 1.383 64 I HN 0.699 nan 8.210 nan 0.000 0.562 65 L N 4.249 125.445 121.223 -0.046 0.000 4.179 65 L HA -0.271 4.069 4.340 -0.000 0.000 0.418 65 L C 1.480 178.395 176.870 0.075 0.000 1.168 65 L CA 0.686 55.514 54.840 -0.020 0.000 0.972 65 L CB -1.527 40.473 42.059 -0.098 0.000 2.005 65 L HN 0.920 nan 8.230 nan 0.000 0.935 66 S N -1.495 114.237 115.700 0.052 0.000 2.671 66 S HA 0.266 4.736 4.470 -0.000 0.000 0.220 66 S C 1.050 175.684 174.600 0.058 0.000 0.951 66 S CA 0.136 58.367 58.200 0.053 0.000 0.932 66 S CB 0.229 63.445 63.200 0.028 0.000 0.777 66 S HN 0.469 nan 8.310 nan 0.000 0.508 67 G N 2.118 110.979 108.800 0.102 0.000 2.503 67 G HA2 0.444 4.404 3.960 -0.000 0.000 0.257 67 G HA3 0.444 4.404 3.960 -0.000 0.000 0.257 67 G C -1.715 173.205 174.900 0.034 0.000 1.214 67 G CA -1.656 43.493 45.100 0.081 0.000 0.839 67 G HN 0.112 nan 8.290 nan 0.000 0.559 68 P HA -0.218 nan 4.420 nan 0.000 0.218 68 P C 1.097 178.278 177.300 -0.199 0.000 1.146 68 P CA 1.009 63.873 63.100 -0.392 0.000 0.820 68 P CB 0.095 31.072 31.700 -1.204 0.000 0.778 69 Y N -1.667 118.518 120.300 -0.192 0.000 2.263 69 Y HA -0.073 4.477 4.550 0.000 0.000 0.292 69 Y C 1.609 177.246 175.900 -0.439 0.000 1.130 69 Y CA 1.559 59.477 58.100 -0.303 0.000 1.179 69 Y CB -0.217 37.983 38.460 -0.432 0.000 0.998 69 Y HN -0.140 nan 8.280 nan 0.000 0.532 70 F N -1.402 118.609 119.950 0.101 0.000 2.712 70 F HA 0.184 4.711 4.527 -0.000 0.000 0.297 70 F C 0.680 176.459 175.800 -0.036 0.000 1.114 70 F CA -0.276 57.748 58.000 0.039 0.000 1.305 70 F CB -0.329 38.737 39.000 0.109 0.000 1.086 70 F HN -0.237 nan 8.300 nan 0.000 0.599 71 N N 1.354 120.127 118.700 0.121 0.000 2.427 71 N HA 0.024 4.764 4.740 -0.000 0.000 0.269 71 N C -0.690 174.777 175.510 -0.072 0.000 1.235 71 N CA -0.007 53.073 53.050 0.050 0.000 0.934 71 N CB 0.457 38.981 38.487 0.061 0.000 1.121 71 N HN -0.057 nan 8.380 nan 0.000 0.480 72 T N 4.379 118.892 114.554 -0.068 0.000 2.729 72 T HA 0.164 4.514 4.350 -0.000 0.000 0.296 72 T C -0.413 174.237 174.700 -0.082 0.000 0.928 72 T CA -0.185 61.810 62.100 -0.174 0.000 1.045 72 T CB -0.050 68.774 68.868 -0.074 0.000 0.902 72 T HN 0.371 nan 8.240 nan 0.000 0.500 73 Y N 0.697 121.048 120.300 0.084 0.000 2.654 73 Y HA 0.793 5.343 4.550 0.000 0.000 0.328 73 Y C 0.362 176.350 175.900 0.147 0.000 1.174 73 Y CA -2.211 55.946 58.100 0.094 0.000 1.293 73 Y CB 0.322 38.828 38.460 0.077 0.000 1.464 73 Y HN 0.497 nan 8.280 nan 0.000 0.559 74 S N 0.609 116.582 115.700 0.455 0.000 2.478 74 S HA 0.747 5.217 4.470 -0.000 0.000 0.312 74 S C -1.308 173.511 174.600 0.366 0.000 1.094 74 S CA -0.503 57.891 58.200 0.324 0.000 1.081 74 S CB 0.321 63.611 63.200 0.151 0.000 1.007 74 S HN 1.044 nan 8.310 nan 0.000 0.475 75 Y N -0.254 120.147 120.300 0.168 0.000 2.670 75 Y HA 0.794 5.344 4.550 -0.000 0.000 0.334 75 Y C -1.942 174.000 175.900 0.070 0.000 1.185 75 Y CA -1.144 57.011 58.100 0.093 0.000 1.053 75 Y CB 0.966 39.487 38.460 0.102 0.000 1.298 75 Y HN 0.651 nan 8.280 nan 0.000 0.459 76 D N 0.316 120.639 120.400 -0.128 0.000 2.732 76 D HA 0.413 5.053 4.640 -0.000 0.000 0.229 76 D C -1.612 174.679 176.300 -0.016 0.000 1.152 76 D CA -0.604 53.261 54.000 -0.225 0.000 0.854 76 D CB 1.566 42.305 40.800 -0.102 0.000 1.590 76 D HN 0.936 nan 8.370 nan 0.000 0.468 77 c N 2.004 120.579 118.600 -0.042 0.000 2.291 77 c HA 0.732 5.302 4.570 -0.000 0.000 0.322 77 c C -0.820 173.276 174.090 0.009 0.000 1.205 77 c CA 0.017 56.381 56.329 0.058 0.000 1.495 77 c CB -0.794 41.784 42.510 0.114 0.000 2.127 77 c HN 0.569 nan 8.230 nan 0.000 0.452 78 T N 5.276 119.836 114.554 0.011 0.000 2.864 78 T HA 0.358 4.708 4.350 -0.000 0.000 0.299 78 T C -0.620 174.083 174.700 0.004 0.000 1.011 78 T CA -0.019 62.081 62.100 -0.000 0.000 0.975 78 T CB 0.697 69.560 68.868 -0.008 0.000 0.962 78 T HN 0.765 nan 8.240 nan 0.000 0.448 79 D N 2.739 123.140 120.400 0.003 0.000 2.705 79 D HA -0.178 4.462 4.640 -0.000 0.000 0.240 79 D C 1.280 177.582 176.300 0.004 0.000 1.137 79 D CA 1.658 55.659 54.000 0.002 0.000 0.677 79 D CB -1.162 39.638 40.800 -0.000 0.000 1.049 79 D HN 1.236 nan 8.370 nan 0.000 0.427 80 G N 0.130 108.935 108.800 0.009 0.000 2.175 80 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.265 80 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.265 80 G C 0.330 175.235 174.900 0.007 0.000 0.979 80 G CA 1.106 46.211 45.100 0.008 0.000 0.663 80 G HN 0.626 nan 8.290 nan 0.000 0.533 81 K N -0.110 120.297 120.400 0.012 0.000 2.270 81 K HA 0.729 5.049 4.320 -0.000 0.000 0.255 81 K C -0.119 176.499 176.600 0.030 0.000 0.936 81 K CA -0.980 55.313 56.287 0.010 0.000 0.809 81 K CB 0.805 33.308 32.500 0.004 0.000 1.131 81 K HN 0.125 nan 8.250 nan 0.000 0.427 82 L N 2.812 124.053 121.223 0.031 0.000 2.317 82 L HA 0.478 4.818 4.340 -0.000 0.000 0.281 82 L C -0.519 176.382 176.870 0.052 0.000 1.024 82 L CA -0.651 54.233 54.840 0.074 0.000 0.810 82 L CB 2.161 44.256 42.059 0.061 0.000 1.240 82 L HN 0.678 nan 8.230 nan 0.000 0.427 83 T N 0.719 115.326 114.554 0.087 0.000 2.886 83 T HA 0.300 4.650 4.350 -0.000 0.000 0.292 83 T C -0.794 173.955 174.700 0.081 0.000 1.012 83 T CA -0.397 61.733 62.100 0.049 0.000 0.982 83 T CB 1.374 70.259 68.868 0.028 0.000 1.018 83 T HN 0.463 nan 8.240 nan 0.000 0.451 84 c N 3.645 122.260 118.600 0.025 0.000 2.303 84 c HA 0.316 4.886 4.570 -0.000 0.000 0.341 84 c C 1.580 175.687 174.090 0.027 0.000 1.244 84 c CA -0.842 55.495 56.329 0.014 0.000 1.765 84 c CB -0.746 41.713 42.510 -0.085 0.000 2.379 84 c HN 0.828 nan 8.230 nan 0.000 0.530 85 N N 1.082 119.817 118.700 0.059 0.000 2.353 85 N HA -0.002 4.738 4.740 -0.000 0.000 0.185 85 N C 0.029 175.567 175.510 0.046 0.000 1.098 85 N CA 0.248 53.325 53.050 0.044 0.000 0.872 85 N CB 0.068 38.579 38.487 0.040 0.000 0.970 85 N HN 0.710 nan 8.380 nan 0.000 0.467 86 D N 1.276 121.711 120.400 0.058 0.000 2.488 86 D HA 0.002 4.642 4.640 -0.000 0.000 0.238 86 D C 0.911 177.236 176.300 0.041 0.000 1.138 86 D CA 0.685 54.720 54.000 0.060 0.000 0.873 86 D CB 1.341 42.187 40.800 0.077 0.000 1.183 86 D HN 0.225 nan 8.370 nan 0.000 0.458 87 Q N 1.376 121.199 119.800 0.038 0.000 2.471 87 Q HA 0.034 4.374 4.340 -0.000 0.000 0.259 87 Q C 1.158 177.175 176.000 0.029 0.000 0.850 87 Q CA -0.186 55.634 55.803 0.029 0.000 0.981 87 Q CB 0.441 29.193 28.738 0.023 0.000 1.180 87 Q HN 0.314 nan 8.270 nan 0.000 0.571 88 N N 1.159 119.878 118.700 0.031 0.000 2.197 88 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 88 N C 0.236 175.765 175.510 0.032 0.000 1.030 88 N CA 0.986 54.053 53.050 0.028 0.000 0.851 88 N CB 0.038 38.541 38.487 0.026 0.000 1.003 88 N HN 0.090 nan 8.380 nan 0.000 0.430 89 D N 1.436 121.862 120.400 0.042 0.000 2.441 89 D HA 0.132 4.772 4.640 -0.000 0.000 0.221 89 D C 0.417 176.751 176.300 0.056 0.000 1.156 89 D CA -0.085 53.943 54.000 0.047 0.000 0.896 89 D CB 0.515 41.348 40.800 0.056 0.000 1.028 89 D HN -0.009 nan 8.370 nan 0.000 0.509 90 K N 1.856 122.284 120.400 0.046 0.000 2.360 90 K HA -0.103 4.217 4.320 -0.000 0.000 0.201 90 K C 1.776 178.425 176.600 0.081 0.000 1.046 90 K CA 0.401 56.723 56.287 0.057 0.000 0.945 90 K CB 0.013 32.535 32.500 0.037 0.000 0.750 90 K HN 0.437 nan 8.250 nan 0.000 0.464 91 c N 1.327 119.966 118.600 0.065 0.000 2.486 91 c HA 0.003 4.573 4.570 -0.000 0.000 0.279 91 c C 2.162 176.328 174.090 0.128 0.000 1.302 91 c CA 0.665 57.039 56.329 0.075 0.000 1.720 91 c CB -0.318 42.214 42.510 0.036 0.000 2.030 91 c HN 0.363 nan 8.230 nan 0.000 0.490 92 K N 0.261 120.735 120.400 0.123 0.000 2.147 92 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 92 K C 1.786 178.465 176.600 0.131 0.000 1.049 92 K CA 1.283 57.677 56.287 0.178 0.000 0.936 92 K CB -0.350 32.260 32.500 0.184 0.000 0.722 92 K HN 0.451 nan 8.250 nan 0.000 0.446 93 L N 0.293 121.571 121.223 0.093 0.000 2.072 93 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 93 L C 1.989 178.872 176.870 0.022 0.000 1.079 93 L CA 1.359 56.218 54.840 0.033 0.000 0.752 93 L CB -0.399 41.690 42.059 0.051 0.000 0.906 93 L HN 0.034 nan 8.230 nan 0.000 0.436 94 F N 0.044 119.966 119.950 -0.046 0.000 2.102 94 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 94 F C 2.209 177.968 175.800 -0.068 0.000 1.105 94 F CA 1.887 59.857 58.000 -0.049 0.000 1.239 94 F CB -0.211 38.770 39.000 -0.031 0.000 0.991 94 F HN 0.041 nan 8.300 nan 0.000 0.474 95 I N -0.803 119.832 120.570 0.107 0.000 2.163 95 I HA -0.385 3.785 4.170 -0.000 0.000 0.243 95 I C 2.824 178.824 176.117 -0.194 0.000 1.085 95 I CA 1.381 62.689 61.300 0.014 0.000 1.347 95 I CB -0.903 37.169 38.000 0.119 0.000 1.044 95 I HN 0.371 nan 8.210 nan 0.000 0.408 96 c N 1.376 119.690 118.600 -0.476 0.000 2.413 96 c HA -0.173 4.397 4.570 -0.000 0.000 0.276 96 c C 2.740 176.507 174.090 -0.538 0.000 1.248 96 c CA 1.359 57.057 56.329 -1.050 0.000 1.742 96 c CB -1.371 40.570 42.510 -0.948 0.000 2.017 96 c HN 0.504 nan 8.230 nan 0.000 0.481 97 N N -0.055 118.421 118.700 -0.374 0.000 2.244 97 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 97 N C 1.733 177.057 175.510 -0.310 0.000 1.016 97 N CA 1.681 54.539 53.050 -0.319 0.000 0.866 97 N CB -0.470 37.825 38.487 -0.321 0.000 0.980 97 N HN 0.603 nan 8.380 nan 0.000 0.430 98 c N 1.057 119.471 118.600 -0.310 0.000 2.436 98 c HA -0.091 4.479 4.570 -0.000 0.000 0.277 98 c C 2.278 176.307 174.090 -0.100 0.000 1.241 98 c CA 0.449 56.677 56.329 -0.168 0.000 1.721 98 c CB -0.818 41.702 42.510 0.016 0.000 2.043 98 c HN 0.427 nan 8.230 nan 0.000 0.472 99 D N 0.067 120.409 120.400 -0.097 0.000 2.117 99 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 99 D C 2.254 178.484 176.300 -0.117 0.000 0.987 99 D CA 0.983 54.903 54.000 -0.134 0.000 0.829 99 D CB -0.532 40.306 40.800 0.062 0.000 0.961 99 D HN 0.490 nan 8.370 nan 0.000 0.460 100 R N 0.306 120.691 120.500 -0.192 0.000 2.080 100 R HA -0.126 4.214 4.340 -0.000 0.000 0.236 100 R C 1.961 178.144 176.300 -0.196 0.000 1.137 100 R CA 1.869 57.858 56.100 -0.184 0.000 0.943 100 R CB -0.397 29.794 30.300 -0.181 0.000 0.846 100 R HN 0.053 nan 8.270 nan 0.000 0.431 101 T N 0.602 115.032 114.554 -0.206 0.000 2.720 101 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 101 T C 1.781 176.314 174.700 -0.278 0.000 1.037 101 T CA 1.407 63.385 62.100 -0.203 0.000 1.144 101 T CB -0.304 68.454 68.868 -0.183 0.000 0.864 101 T HN 0.505 nan 8.240 nan 0.000 0.444 102 A N 1.447 124.038 122.820 -0.381 0.000 1.873 102 A HA 0.221 4.541 4.320 -0.000 0.000 0.215 102 A C 2.678 179.674 177.584 -0.980 0.000 1.186 102 A CA 1.746 53.371 52.037 -0.687 0.000 0.616 102 A CB -1.199 17.246 19.000 -0.924 0.000 0.823 102 A HN 0.492 nan 8.150 nan 0.000 0.442 103 A N -0.548 121.885 122.820 -0.646 0.000 1.908 103 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 103 A C 2.266 179.635 177.584 -0.358 0.000 1.181 103 A CA 1.964 53.653 52.037 -0.581 0.000 0.627 103 A CB -0.564 18.237 19.000 -0.332 0.000 0.818 103 A HN 0.539 nan 8.150 nan 0.000 0.445 104 M N -1.584 117.858 119.600 -0.264 0.000 2.254 104 M HA -0.119 4.361 4.480 -0.000 0.000 0.265 104 M C 2.392 178.617 176.300 -0.126 0.000 1.066 104 M CA 1.143 56.351 55.300 -0.153 0.000 1.123 104 M CB -0.471 32.056 32.600 -0.122 0.000 1.388 104 M HN 0.666 nan 8.290 nan 0.000 0.425 105 c N 0.175 118.663 118.600 -0.187 0.000 2.466 105 c HA -0.123 4.447 4.570 -0.000 0.000 0.278 105 c C 2.606 176.727 174.090 0.052 0.000 1.288 105 c CA 0.485 56.761 56.329 -0.087 0.000 1.722 105 c CB -0.923 41.512 42.510 -0.125 0.000 2.017 105 c HN 0.453 nan 8.230 nan 0.000 0.488 106 F N 1.966 121.800 119.950 -0.194 0.000 2.161 106 F HA -0.009 4.518 4.527 -0.000 0.000 0.300 106 F C 2.648 178.375 175.800 -0.120 0.000 1.089 106 F CA 1.160 59.013 58.000 -0.245 0.000 1.282 106 F CB -1.654 37.018 39.000 -0.545 0.000 1.010 106 F HN 0.315 nan 8.300 nan 0.000 0.485 107 A N -0.405 122.465 122.820 0.083 0.000 2.070 107 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 107 A C 1.941 179.553 177.584 0.047 0.000 1.159 107 A CA 1.174 53.242 52.037 0.051 0.000 0.656 107 A CB -0.590 18.414 19.000 0.007 0.000 0.800 107 A HN 0.341 nan 8.150 nan 0.000 0.453 108 K N -0.588 119.838 120.400 0.044 0.000 2.437 108 K HA 0.428 4.748 4.320 -0.000 0.000 0.205 108 K C -0.119 176.512 176.600 0.053 0.000 1.026 108 K CA 0.284 56.593 56.287 0.037 0.000 1.153 108 K CB 0.499 33.010 32.500 0.018 0.000 0.863 108 K HN 0.369 nan 8.250 nan 0.000 0.502 109 A N 2.162 125.029 122.820 0.077 0.000 2.355 109 A HA 0.533 4.853 4.320 -0.000 0.000 0.317 109 A C -2.692 174.953 177.584 0.102 0.000 1.094 109 A CA -1.651 50.437 52.037 0.085 0.000 0.764 109 A CB 0.720 19.775 19.000 0.093 0.000 1.230 109 A HN -0.069 nan 8.150 nan 0.000 0.448 110 P HA 0.161 nan 4.420 nan 0.000 0.267 110 P C -1.240 176.139 177.300 0.132 0.000 1.205 110 P CA 0.480 63.636 63.100 0.094 0.000 0.765 110 P CB 0.082 31.818 31.700 0.060 0.000 0.828 111 Y N 3.305 123.613 120.300 0.014 0.000 2.335 111 Y HA 0.378 4.928 4.550 -0.000 0.000 0.339 111 Y C -0.085 175.828 175.900 0.023 0.000 0.987 111 Y CA -0.854 57.252 58.100 0.010 0.000 1.140 111 Y CB 0.752 39.177 38.460 -0.059 0.000 1.173 111 Y HN 0.298 nan 8.280 nan 0.000 0.486 112 N N 4.400 122.804 118.700 -0.493 0.000 2.444 112 N HA 0.168 4.908 4.740 -0.000 0.000 0.262 112 N C 0.331 175.441 175.510 -0.668 0.000 0.974 112 N CA -0.298 52.412 53.050 -0.567 0.000 0.933 112 N CB 0.946 38.893 38.487 -0.900 0.000 1.137 112 N HN 0.769 nan 8.380 nan 0.000 0.498 113 E N 2.164 122.115 120.200 -0.414 0.000 2.204 113 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 113 E C 1.315 177.813 176.600 -0.171 0.000 0.990 113 E CA 0.930 57.214 56.400 -0.194 0.000 0.821 113 E CB 0.037 29.736 29.700 -0.001 0.000 0.750 113 E HN 0.736 nan 8.360 nan 0.000 0.477 114 A N 0.384 123.051 122.820 -0.255 0.000 2.067 114 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 114 A C 1.479 179.046 177.584 -0.029 0.000 1.158 114 A CA 0.739 52.691 52.037 -0.141 0.000 0.661 114 A CB -0.535 18.368 19.000 -0.163 0.000 0.801 114 A HN 0.355 nan 8.150 nan 0.000 0.452 115 Y N -0.975 119.110 120.300 -0.359 0.000 2.490 115 Y HA 0.066 4.616 4.550 -0.000 0.000 0.281 115 Y C 0.824 176.356 175.900 -0.613 0.000 1.174 115 Y CA -0.616 57.123 58.100 -0.602 0.000 1.295 115 Y CB -0.000 37.808 38.460 -1.086 0.000 1.062 115 Y HN 0.279 nan 8.280 nan 0.000 0.522 116 N N 0.619 119.211 118.700 -0.179 0.000 2.497 116 N HA -0.015 4.725 4.740 -0.000 0.000 0.268 116 N C -0.651 174.959 175.510 0.167 0.000 1.171 116 N CA 0.342 53.406 53.050 0.022 0.000 0.948 116 N CB -0.070 38.541 38.487 0.206 0.000 1.069 116 N HN 0.185 nan 8.380 nan 0.000 0.460 117 H N 0.253 119.374 119.070 0.085 0.000 2.677 117 H HA -0.230 4.326 4.556 -0.000 0.000 0.321 117 H C -0.752 174.630 175.328 0.091 0.000 1.171 117 H CA 0.511 56.607 56.048 0.081 0.000 1.139 117 H CB -1.800 27.994 29.762 0.054 0.000 1.515 117 H HN 0.380 nan 8.280 nan 0.000 0.423 118 F N 1.692 121.626 119.950 -0.026 0.000 2.443 118 F HA 0.118 4.645 4.527 0.000 0.000 0.353 118 F C 0.948 176.727 175.800 -0.035 0.000 1.101 118 F CA -0.614 57.352 58.000 -0.056 0.000 1.226 118 F CB 0.446 39.358 39.000 -0.146 0.000 1.140 118 F HN 0.415 nan 8.300 nan 0.000 0.557 119 N N 5.777 124.076 118.700 -0.668 0.000 2.416 119 N HA 0.006 4.746 4.740 -0.000 0.000 0.271 119 N C 0.660 175.818 175.510 -0.587 0.000 1.245 119 N CA -0.272 52.471 53.050 -0.512 0.000 0.940 119 N CB 0.374 38.585 38.487 -0.460 0.000 1.175 119 N HN 0.719 nan 8.380 nan 0.000 0.483 120 R N 2.166 122.520 120.500 -0.242 0.000 2.339 120 R HA -0.086 4.254 4.340 -0.000 0.000 0.199 120 R C 1.289 177.520 176.300 -0.114 0.000 1.018 120 R CA 0.726 56.753 56.100 -0.121 0.000 1.036 120 R CB 0.110 30.383 30.300 -0.044 0.000 0.899 120 R HN 0.730 nan 8.270 nan 0.000 0.473 121 Q N 0.183 119.892 119.800 -0.152 0.000 2.369 121 Q HA -0.035 4.305 4.340 -0.000 0.000 0.206 121 Q C 1.395 177.338 176.000 -0.094 0.000 0.963 121 Q CA 0.760 56.501 55.803 -0.104 0.000 0.894 121 Q CB 0.173 28.851 28.738 -0.100 0.000 0.965 121 Q HN 0.373 nan 8.270 nan 0.000 0.475 122 L N -0.816 120.320 121.223 -0.145 0.000 2.591 122 L HA 0.049 4.389 4.340 -0.000 0.000 0.228 122 L C 0.751 177.663 176.870 0.070 0.000 1.133 122 L CA -0.276 54.526 54.840 -0.064 0.000 0.880 122 L CB 0.310 42.274 42.059 -0.158 0.000 1.033 122 L HN 0.180 nan 8.230 nan 0.000 0.450 123 c N 1.414 120.053 118.600 0.065 0.000 2.554 123 c HA 0.227 4.797 4.570 -0.000 0.000 0.434 123 c C 0.992 175.100 174.090 0.029 0.000 1.316 123 c CA -0.388 55.990 56.329 0.083 0.000 1.671 123 c CB -2.025 40.513 42.510 0.047 0.000 2.172 123 c HN 0.298 nan 8.230 nan 0.000 0.601 124 K N 0.000 120.417 120.400 0.029 0.000 2.780 124 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 124 K CA 0.000 56.299 56.287 0.020 0.000 0.838 124 K CB 0.000 32.503 32.500 0.005 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543