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 1h03_1_Q DATA FIRST_RESID 5 DATA SEQUENCE KScPNPGEIR NGQIDVPGGI LFGATISFSc NTGYKLFGST SSFcLISGSS DATA SEQUENCE VQWSDPLPEc REIYcPAPPQ IDNGIIQGER DHYGYRQSVT YAcNKGFTMI DATA SEQUENCE GEHSIYcTVN NDEGEWSGPP PEcRG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.653 176.600 0.089 0.000 0.988 5 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 5 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 6 S N 0.593 116.292 115.700 -0.002 0.000 2.578 6 S HA 0.618 5.074 4.470 -0.023 0.000 0.301 6 S C 0.008 174.525 174.600 -0.139 0.000 1.091 6 S CA -0.881 57.289 58.200 -0.049 0.000 1.032 6 S CB 1.736 64.925 63.200 -0.017 0.000 1.064 6 S HN 0.448 nan 8.310 nan 0.000 0.508 7 c N 3.350 121.787 118.600 -0.271 0.000 2.500 7 c HA 0.610 5.166 4.570 -0.023 0.000 0.367 7 c C -1.791 172.231 174.090 -0.115 0.000 1.283 7 c CA -1.121 54.945 56.329 -0.438 0.000 2.456 7 c CB 0.213 41.948 42.510 -1.292 0.000 2.457 7 c HN 0.753 nan 8.230 nan 0.000 0.632 8 P HA 0.026 nan 4.420 nan 0.000 0.272 8 P C -0.843 176.664 177.300 0.346 0.000 1.223 8 P CA 0.019 63.216 63.100 0.161 0.000 0.784 8 P CB 0.242 32.038 31.700 0.160 0.000 0.923 9 N N 2.423 121.254 118.700 0.218 0.000 2.294 9 N HA -0.061 4.665 4.740 -0.023 0.000 0.263 9 N C -1.220 174.413 175.510 0.204 0.000 1.281 9 N CA -0.599 52.569 53.050 0.197 0.000 0.846 9 N CB -0.025 38.525 38.487 0.105 0.000 1.061 9 N HN 0.268 nan 8.380 nan 0.000 0.478 10 P HA -0.027 nan 4.420 nan 0.000 0.216 10 P C 0.554 177.814 177.300 -0.067 0.000 1.153 10 P CA 1.502 64.552 63.100 -0.083 0.000 0.858 10 P CB -0.120 31.477 31.700 -0.171 0.000 0.789 11 G N -0.408 108.378 108.800 -0.023 0.000 2.466 11 G HA2 -0.101 3.845 3.960 -0.023 0.000 0.218 11 G HA3 -0.101 3.845 3.960 -0.023 0.000 0.218 11 G C -1.079 173.786 174.900 -0.058 0.000 1.237 11 G CA -0.066 45.012 45.100 -0.036 0.000 0.954 11 G HN 0.516 nan 8.290 nan 0.000 0.580 12 E N -1.214 118.938 120.200 -0.080 0.000 2.390 12 E HA 0.687 5.023 4.350 -0.023 0.000 0.277 12 E C -1.143 175.380 176.600 -0.129 0.000 0.939 12 E CA -1.192 55.154 56.400 -0.089 0.000 0.769 12 E CB 2.105 31.767 29.700 -0.064 0.000 1.251 12 E HN 0.675 nan 8.360 nan 0.000 0.450 13 I N 1.891 122.376 120.570 -0.141 0.000 2.339 13 I HA 0.314 4.470 4.170 -0.023 0.000 0.290 13 I C 0.414 176.442 176.117 -0.149 0.000 0.994 13 I CA -0.853 60.344 61.300 -0.171 0.000 1.191 13 I CB 1.360 39.241 38.000 -0.198 0.000 1.343 13 I HN 0.442 nan 8.210 nan 0.000 0.458 14 R N 5.834 126.246 120.500 -0.148 0.000 2.449 14 R HA 0.046 4.373 4.340 -0.023 0.000 0.296 14 R C 0.244 176.395 176.300 -0.248 0.000 1.047 14 R CA 0.532 56.535 56.100 -0.162 0.000 1.018 14 R CB -0.022 30.198 30.300 -0.133 0.000 0.962 14 R HN 0.781 nan 8.270 nan 0.000 0.428 15 N N 0.793 119.307 118.700 -0.309 0.000 2.782 15 N HA -0.206 4.520 4.740 -0.023 0.000 0.251 15 N C -0.420 174.865 175.510 -0.375 0.000 1.101 15 N CA 0.858 53.587 53.050 -0.536 0.000 0.764 15 N CB -0.573 37.216 38.487 -1.163 0.000 1.122 15 N HN 0.806 nan 8.380 nan 0.000 0.561 16 G N -1.256 107.417 108.800 -0.212 0.000 2.921 16 G HA2 0.729 4.675 3.960 -0.023 0.000 0.291 16 G HA3 0.729 4.675 3.960 -0.023 0.000 0.291 16 G C -1.714 173.140 174.900 -0.077 0.000 1.370 16 G CA -0.407 44.618 45.100 -0.124 0.000 0.847 16 G HN -0.036 nan 8.290 nan 0.000 0.532 17 Q N -0.585 119.197 119.800 -0.030 0.000 2.359 17 Q HA 0.511 4.837 4.340 -0.023 0.000 0.274 17 Q C -1.189 174.845 176.000 0.056 0.000 1.074 17 Q CA -0.489 55.314 55.803 -0.001 0.000 0.810 17 Q CB 2.910 31.649 28.738 0.002 0.000 1.342 17 Q HN 0.525 nan 8.270 nan 0.000 0.427 18 I N 1.266 121.870 120.570 0.057 0.000 2.389 18 I HA 0.245 4.402 4.170 -0.023 0.000 0.288 18 I C -0.486 175.650 176.117 0.032 0.000 0.999 18 I CA -0.781 60.590 61.300 0.119 0.000 1.129 18 I CB 1.814 39.882 38.000 0.112 0.000 1.288 18 I HN 0.419 nan 8.210 nan 0.000 0.444 19 D N 5.918 126.315 120.400 -0.007 0.000 2.198 19 D HA 0.408 5.034 4.640 -0.023 0.000 0.245 19 D C -0.816 175.451 176.300 -0.056 0.000 1.079 19 D CA -0.178 53.802 54.000 -0.033 0.000 0.854 19 D CB 1.803 42.577 40.800 -0.044 0.000 1.148 19 D HN 0.146 nan 8.370 nan 0.000 0.456 20 V N 7.316 127.213 119.914 -0.029 0.000 2.313 20 V HA 0.246 4.352 4.120 -0.023 0.000 0.262 20 V C -1.327 174.763 176.094 -0.007 0.000 1.011 20 V CA -0.835 61.456 62.300 -0.016 0.000 0.858 20 V CB 1.085 32.912 31.823 0.008 0.000 1.104 20 V HN 0.608 nan 8.190 nan 0.000 0.456 21 P HA 0.152 nan 4.420 nan 0.000 0.240 21 P C 0.893 178.188 177.300 -0.009 0.000 1.190 21 P CA 0.624 63.717 63.100 -0.012 0.000 0.781 21 P CB 0.737 32.427 31.700 -0.017 0.000 0.931 22 G N -0.603 108.195 108.800 -0.004 0.000 4.716 22 G HA2 0.495 4.442 3.960 -0.023 0.000 0.282 22 G HA3 0.495 4.442 3.960 -0.023 0.000 0.282 22 G C 0.509 175.402 174.900 -0.013 0.000 1.173 22 G CA 0.113 45.206 45.100 -0.012 0.000 0.913 22 G HN 0.490 nan 8.290 nan 0.000 0.566 23 G N 0.622 109.425 108.800 0.005 0.000 2.752 23 G HA2 -0.153 3.793 3.960 -0.023 0.000 0.234 23 G HA3 -0.153 3.793 3.960 -0.023 0.000 0.234 23 G C 0.573 175.506 174.900 0.056 0.000 1.367 23 G CA 0.050 45.158 45.100 0.014 0.000 0.879 23 G HN 1.289 nan 8.290 nan 0.000 0.563 24 I N -2.345 118.259 120.570 0.057 0.000 3.569 24 I HA 0.538 4.694 4.170 -0.023 0.000 0.334 24 I C 0.492 176.560 176.117 -0.081 0.000 1.570 24 I CA -0.710 60.651 61.300 0.101 0.000 1.082 24 I CB -0.228 37.914 38.000 0.235 0.000 1.323 24 I HN 0.330 nan 8.210 nan 0.000 0.489 25 L N 1.006 122.156 121.223 -0.122 0.000 2.448 25 L HA 0.475 4.801 4.340 -0.023 0.000 0.258 25 L C 0.292 177.003 176.870 -0.266 0.000 1.104 25 L CA -1.154 53.603 54.840 -0.139 0.000 0.800 25 L CB 0.521 42.477 42.059 -0.171 0.000 1.241 25 L HN 0.242 nan 8.230 nan 0.000 0.472 26 F N -0.117 119.683 119.950 -0.250 0.000 2.623 26 F HA 0.356 4.870 4.527 -0.022 0.000 0.383 26 F C 1.082 176.707 175.800 -0.293 0.000 1.077 26 F CA 0.155 57.972 58.000 -0.306 0.000 1.268 26 F CB -0.329 38.552 39.000 -0.197 0.000 1.053 26 F HN 0.676 nan 8.300 nan 0.000 0.571 27 G N 1.531 110.011 108.800 -0.533 0.000 2.213 27 G HA2 -0.108 3.838 3.960 -0.023 0.000 0.236 27 G HA3 -0.108 3.838 3.960 -0.023 0.000 0.236 27 G C 0.310 174.966 174.900 -0.406 0.000 0.991 27 G CA -0.153 44.677 45.100 -0.450 0.000 0.629 27 G HN 1.496 nan 8.290 nan 0.000 0.517 28 A N 0.194 122.760 122.820 -0.423 0.000 2.407 28 A HA 0.664 4.971 4.320 -0.023 0.000 0.248 28 A C 0.507 178.082 177.584 -0.016 0.000 1.082 28 A CA 1.360 53.304 52.037 -0.156 0.000 0.785 28 A CB 0.449 19.404 19.000 -0.076 0.000 1.020 28 A HN 0.797 nan 8.150 nan 0.000 0.489 29 T N 2.365 116.995 114.554 0.126 0.000 2.807 29 T HA 0.569 4.905 4.350 -0.023 0.000 0.279 29 T C -0.025 174.702 174.700 0.044 0.000 0.993 29 T CA -0.097 62.112 62.100 0.182 0.000 0.970 29 T CB 0.737 69.709 68.868 0.174 0.000 0.950 29 T HN 0.659 nan 8.240 nan 0.000 0.441 30 I N -0.571 119.942 120.570 -0.094 0.000 2.693 30 I HA 0.868 5.024 4.170 -0.023 0.000 0.303 30 I C -0.445 175.342 176.117 -0.551 0.000 1.025 30 I CA -0.777 60.348 61.300 -0.293 0.000 1.086 30 I CB 2.244 40.001 38.000 -0.405 0.000 1.268 30 I HN 0.371 nan 8.210 nan 0.000 0.440 31 S N 3.409 118.825 115.700 -0.473 0.000 2.513 31 S HA 0.688 5.144 4.470 -0.023 0.000 0.299 31 S C -0.844 173.540 174.600 -0.360 0.000 1.087 31 S CA -0.465 57.438 58.200 -0.495 0.000 1.012 31 S CB 1.314 64.386 63.200 -0.213 0.000 1.044 31 S HN 0.482 nan 8.310 nan 0.000 0.485 32 F N 1.648 121.556 119.950 -0.070 0.000 2.492 32 F HA 0.710 5.222 4.527 -0.025 0.000 0.327 32 F C 0.790 176.557 175.800 -0.056 0.000 1.079 32 F CA -0.744 57.212 58.000 -0.073 0.000 0.967 32 F CB 1.949 40.903 39.000 -0.076 0.000 1.169 32 F HN 0.619 nan 8.300 nan 0.000 0.472 33 S N 0.338 116.126 115.700 0.147 0.000 2.607 33 S HA 0.708 5.165 4.470 -0.023 0.000 0.273 33 S C -1.409 173.209 174.600 0.029 0.000 1.148 33 S CA -0.901 57.336 58.200 0.061 0.000 0.833 33 S CB 1.388 64.604 63.200 0.026 0.000 1.130 33 S HN 0.664 nan 8.310 nan 0.000 0.470 34 c N 1.810 120.419 118.600 0.016 0.000 2.399 34 c HA 0.656 5.212 4.570 -0.023 0.000 0.348 34 c C 0.413 174.512 174.090 0.015 0.000 1.183 34 c CA -0.756 55.578 56.329 0.009 0.000 2.023 34 c CB 0.753 43.298 42.510 0.058 0.000 2.361 34 c HN 0.928 nan 8.230 nan 0.000 0.521 35 N N 1.121 119.826 118.700 0.008 0.000 2.415 35 N HA 0.157 4.883 4.740 -0.023 0.000 0.248 35 N C -0.048 175.529 175.510 0.111 0.000 1.271 35 N CA 0.249 53.331 53.050 0.053 0.000 0.913 35 N CB 0.241 38.750 38.487 0.037 0.000 1.129 35 N HN 0.640 nan 8.380 nan 0.000 0.444 36 T N 0.501 115.065 114.554 0.017 0.000 2.905 36 T HA 0.314 4.650 4.350 -0.023 0.000 0.299 36 T C 1.358 175.884 174.700 -0.290 0.000 1.024 36 T CA 0.905 62.894 62.100 -0.186 0.000 1.151 36 T CB 0.156 68.882 68.868 -0.236 0.000 0.987 36 T HN 0.715 nan 8.240 nan 0.000 0.535 37 G N 1.857 110.335 108.800 -0.536 0.000 2.176 37 G HA2 -0.203 3.744 3.960 -0.023 0.000 0.232 37 G HA3 -0.203 3.744 3.960 -0.023 0.000 0.232 37 G C -0.245 174.310 174.900 -0.575 0.000 0.986 37 G CA -0.422 44.351 45.100 -0.545 0.000 0.643 37 G HN 0.694 nan 8.290 nan 0.000 0.522 38 Y N 0.059 120.265 120.300 -0.156 0.000 2.485 38 Y HA 0.705 5.239 4.550 -0.027 0.000 0.345 38 Y C 0.297 176.158 175.900 -0.065 0.000 0.998 38 Y CA -0.914 57.133 58.100 -0.088 0.000 1.059 38 Y CB 1.924 40.350 38.460 -0.056 0.000 1.234 38 Y HN 0.106 nan 8.280 nan 0.000 0.461 39 K N 2.751 123.241 120.400 0.150 0.000 2.270 39 K HA 0.545 4.851 4.320 -0.023 0.000 0.255 39 K C -1.573 175.101 176.600 0.123 0.000 0.936 39 K CA -0.781 55.550 56.287 0.073 0.000 0.809 39 K CB 1.385 33.908 32.500 0.038 0.000 1.131 39 K HN 0.776 nan 8.250 nan 0.000 0.427 40 L N 4.791 125.987 121.223 -0.046 0.000 2.313 40 L HA 0.362 4.688 4.340 -0.023 0.000 0.282 40 L C -1.449 175.302 176.870 -0.197 0.000 1.092 40 L CA -0.313 54.513 54.840 -0.023 0.000 0.831 40 L CB 0.143 42.185 42.059 -0.029 0.000 1.159 40 L HN 0.553 nan 8.230 nan 0.000 0.442 41 F N 4.687 124.635 119.950 -0.003 0.000 2.427 41 F HA 0.768 5.291 4.527 -0.007 0.000 0.348 41 F C 0.771 176.567 175.800 -0.007 0.000 1.125 41 F CA 0.175 58.174 58.000 -0.001 0.000 0.989 41 F CB 1.510 40.508 39.000 -0.002 0.000 1.165 41 F HN 0.692 nan 8.300 nan 0.000 0.442 42 G N 1.254 110.116 108.800 0.102 0.000 2.342 42 G HA2 -0.030 3.916 3.960 -0.023 0.000 0.220 42 G HA3 -0.030 3.916 3.960 -0.023 0.000 0.220 42 G C -0.994 173.948 174.900 0.071 0.000 1.243 42 G CA -1.089 44.059 45.100 0.080 0.000 1.083 42 G HN 0.566 nan 8.290 nan 0.000 0.500 43 S N -0.200 115.564 115.700 0.106 0.000 2.592 43 S HA 0.504 4.960 4.470 -0.023 0.000 0.271 43 S C 1.584 176.345 174.600 0.268 0.000 1.326 43 S CA 0.669 58.966 58.200 0.161 0.000 1.024 43 S CB 1.317 64.642 63.200 0.207 0.000 0.921 43 S HN 1.616 nan 8.310 nan 0.000 0.527 44 T N -1.832 112.834 114.554 0.187 0.000 3.054 44 T HA 0.326 4.663 4.350 -0.023 0.000 0.255 44 T C 0.331 174.990 174.700 -0.068 0.000 1.035 44 T CA 0.081 62.286 62.100 0.176 0.000 0.941 44 T CB -0.178 68.720 68.868 0.050 0.000 1.026 44 T HN 0.575 nan 8.240 nan 0.000 0.533 45 S N -0.365 115.251 115.700 -0.139 0.000 2.588 45 S HA 0.710 5.166 4.470 -0.023 0.000 0.269 45 S C -1.270 173.180 174.600 -0.249 0.000 1.157 45 S CA -0.637 57.279 58.200 -0.474 0.000 0.824 45 S CB 1.875 64.938 63.200 -0.230 0.000 1.126 45 S HN 0.236 nan 8.310 nan 0.000 0.464 46 S N 0.590 116.117 115.700 -0.289 0.000 2.546 46 S HA 0.785 5.241 4.470 -0.023 0.000 0.274 46 S C -1.938 172.873 174.600 0.351 0.000 1.121 46 S CA -0.619 57.647 58.200 0.109 0.000 0.887 46 S CB 1.129 64.398 63.200 0.116 0.000 1.094 46 S HN 0.876 nan 8.310 nan 0.000 0.474 47 F N 3.231 123.380 119.950 0.331 0.000 2.520 47 F HA 0.620 5.133 4.527 -0.023 0.000 0.322 47 F C -0.216 175.738 175.800 0.256 0.000 1.103 47 F CA -0.905 57.262 58.000 0.278 0.000 0.926 47 F CB 1.308 40.383 39.000 0.125 0.000 1.154 47 F HN 0.667 nan 8.300 nan 0.000 0.453 48 c N 9.214 127.424 118.600 -0.650 0.000 2.322 48 c HA 0.690 5.246 4.570 -0.023 0.000 0.343 48 c C -0.554 173.118 174.090 -0.697 0.000 1.190 48 c CA -0.605 55.219 56.329 -0.841 0.000 1.704 48 c CB -2.240 39.679 42.510 -0.986 0.000 2.293 48 c HN 0.698 nan 8.230 nan 0.000 0.523 49 L N 5.663 126.705 121.223 -0.302 0.000 2.286 49 L HA 0.792 5.119 4.340 -0.023 0.000 0.265 49 L C -0.515 176.316 176.870 -0.065 0.000 1.012 49 L CA -1.045 53.751 54.840 -0.074 0.000 0.818 49 L CB 0.699 42.872 42.059 0.191 0.000 1.337 49 L HN 0.436 nan 8.230 nan 0.000 0.438 50 I N 0.860 121.424 120.570 -0.010 0.000 2.336 50 I HA 0.532 4.688 4.170 -0.023 0.000 0.292 50 I C -0.033 176.077 176.117 -0.011 0.000 0.991 50 I CA -0.150 61.125 61.300 -0.043 0.000 1.227 50 I CB 1.714 39.671 38.000 -0.072 0.000 1.366 50 I HN 0.714 nan 8.210 nan 0.000 0.466 51 S N 4.761 120.448 115.700 -0.020 0.000 2.746 51 S HA 0.655 5.111 4.470 -0.023 0.000 0.273 51 S C 0.222 174.814 174.600 -0.014 0.000 1.172 51 S CA 0.250 58.448 58.200 -0.004 0.000 1.116 51 S CB 0.445 63.651 63.200 0.010 0.000 1.057 51 S HN 1.117 nan 8.310 nan 0.000 0.483 52 G N 3.944 112.734 108.800 -0.016 0.000 2.561 52 G HA2 -0.318 3.628 3.960 -0.023 0.000 0.289 52 G HA3 -0.318 3.628 3.960 -0.023 0.000 0.289 52 G C 0.854 175.735 174.900 -0.033 0.000 1.169 52 G CA 0.619 45.707 45.100 -0.020 0.000 0.980 52 G HN 1.808 nan 8.290 nan 0.000 0.550 53 S N -0.024 115.657 115.700 -0.031 0.000 2.597 53 S HA 0.547 5.003 4.470 -0.023 0.000 0.224 53 S C 0.671 175.244 174.600 -0.044 0.000 0.955 53 S CA 0.927 59.103 58.200 -0.040 0.000 0.933 53 S CB -0.086 63.094 63.200 -0.032 0.000 0.788 53 S HN 1.957 nan 8.310 nan 0.000 0.488 54 S N 0.387 116.062 115.700 -0.042 0.000 2.532 54 S HA 0.755 5.211 4.470 -0.023 0.000 0.301 54 S C -0.626 173.931 174.600 -0.071 0.000 1.083 54 S CA -0.789 57.382 58.200 -0.049 0.000 1.025 54 S CB 1.692 64.874 63.200 -0.031 0.000 1.056 54 S HN 0.097 nan 8.310 nan 0.000 0.494 55 V N 3.578 123.435 119.914 -0.095 0.000 2.370 55 V HA 0.576 4.682 4.120 -0.023 0.000 0.283 55 V C -0.130 175.854 176.094 -0.184 0.000 1.023 55 V CA -0.356 61.857 62.300 -0.144 0.000 0.857 55 V CB 0.651 32.383 31.823 -0.151 0.000 0.985 55 V HN 1.040 nan 8.190 nan 0.000 0.443 56 Q N 3.153 122.824 119.800 -0.214 0.000 2.462 56 Q HA 0.490 4.816 4.340 -0.023 0.000 0.285 56 Q C -1.684 174.168 176.000 -0.246 0.000 1.035 56 Q CA -1.030 54.652 55.803 -0.201 0.000 0.799 56 Q CB 1.640 30.355 28.738 -0.038 0.000 1.452 56 Q HN 0.531 nan 8.270 nan 0.000 0.404 57 W N 1.412 122.737 121.300 0.041 0.000 2.190 57 W HA 0.173 4.820 4.660 -0.022 0.000 0.330 57 W C 1.602 178.178 176.519 0.096 0.000 1.299 57 W CA 0.457 57.840 57.345 0.064 0.000 1.215 57 W CB 1.325 30.839 29.460 0.090 0.000 1.147 57 W HN 0.937 nan 8.180 nan 0.000 0.563 58 S N 0.144 116.087 115.700 0.405 0.000 2.383 58 S HA -0.085 4.371 4.470 -0.023 0.000 0.227 58 S C -0.095 174.662 174.600 0.262 0.000 1.026 58 S CA 0.768 59.149 58.200 0.301 0.000 0.981 58 S CB -0.181 63.215 63.200 0.328 0.000 0.818 58 S HN 0.522 nan 8.310 nan 0.000 0.472 59 D N 1.904 122.490 120.400 0.309 0.000 2.738 59 D HA 0.537 5.164 4.640 -0.023 0.000 0.237 59 D C -2.749 173.691 176.300 0.233 0.000 1.123 59 D CA -1.602 52.543 54.000 0.242 0.000 0.856 59 D CB 2.183 43.127 40.800 0.240 0.000 1.552 59 D HN 0.143 nan 8.370 nan 0.000 0.480 60 P HA 0.207 nan 4.420 nan 0.000 0.277 60 P C -0.464 176.778 177.300 -0.096 0.000 1.271 60 P CA -0.586 62.539 63.100 0.042 0.000 0.795 60 P CB 0.950 32.666 31.700 0.026 0.000 1.101 61 L N 1.588 122.656 121.223 -0.258 0.000 2.426 61 L HA 0.231 4.558 4.340 -0.023 0.000 0.271 61 L C -1.301 175.347 176.870 -0.370 0.000 1.169 61 L CA -1.540 52.951 54.840 -0.582 0.000 0.836 61 L CB -0.035 41.727 42.059 -0.494 0.000 1.112 61 L HN 0.350 nan 8.230 nan 0.000 0.465 62 P HA 0.227 nan 4.420 nan 0.000 0.293 62 P C -1.143 176.081 177.300 -0.126 0.000 1.304 62 P CA -0.619 62.386 63.100 -0.159 0.000 0.767 62 P CB 0.879 32.528 31.700 -0.084 0.000 1.247 63 E N -0.994 119.201 120.200 -0.009 0.000 2.183 63 E HA 0.411 4.747 4.350 -0.023 0.000 0.271 63 E C -0.925 175.729 176.600 0.090 0.000 0.919 63 E CA -0.664 55.740 56.400 0.007 0.000 0.781 63 E CB 1.304 31.010 29.700 0.010 0.000 1.140 63 E HN 0.307 nan 8.360 nan 0.000 0.402 64 c N 2.866 121.488 118.600 0.037 0.000 2.264 64 c HA 0.433 4.989 4.570 -0.023 0.000 0.324 64 c C 0.084 174.283 174.090 0.182 0.000 1.267 64 c CA -0.673 55.718 56.329 0.103 0.000 1.618 64 c CB -0.371 42.108 42.510 -0.051 0.000 2.278 64 c HN 0.622 nan 8.230 nan 0.000 0.499 65 R N 1.536 122.219 120.500 0.305 0.000 2.711 65 R HA 0.434 4.760 4.340 -0.023 0.000 0.284 65 R C -0.331 176.074 176.300 0.175 0.000 0.968 65 R CA -0.612 55.617 56.100 0.215 0.000 0.924 65 R CB 1.710 31.995 30.300 -0.024 0.000 1.162 65 R HN 0.748 nan 8.270 nan 0.000 0.465 66 E N 2.780 122.964 120.200 -0.026 0.000 2.415 66 E HA 0.017 4.353 4.350 -0.023 0.000 0.263 66 E C -0.574 175.669 176.600 -0.594 0.000 0.995 66 E CA -0.057 56.030 56.400 -0.522 0.000 0.915 66 E CB 0.577 29.947 29.700 -0.550 0.000 0.951 66 E HN 0.352 nan 8.360 nan 0.000 0.449 67 I N 4.972 125.183 120.570 -0.599 0.000 2.428 67 I HA 0.134 4.290 4.170 -0.023 0.000 0.289 67 I C -0.574 175.209 176.117 -0.557 0.000 1.019 67 I CA -0.294 60.763 61.300 -0.405 0.000 1.351 67 I CB 0.532 38.373 38.000 -0.264 0.000 1.412 67 I HN 0.525 nan 8.210 nan 0.000 0.513 68 Y N 4.037 124.325 120.300 -0.020 0.000 2.446 68 Y HA 0.354 4.891 4.550 -0.021 0.000 0.345 68 Y C 0.299 176.173 175.900 -0.043 0.000 0.984 68 Y CA -0.729 57.371 58.100 0.000 0.000 1.058 68 Y CB 1.626 40.136 38.460 0.084 0.000 1.220 68 Y HN 0.499 nan 8.280 nan 0.000 0.455 69 c N 4.906 123.529 118.600 0.037 0.000 2.649 69 c HA 0.265 4.822 4.570 -0.023 0.000 0.377 69 c C -1.466 172.668 174.090 0.074 0.000 1.321 69 c CA -0.860 55.351 56.329 -0.197 0.000 2.368 69 c CB -0.140 41.837 42.510 -0.889 0.000 2.597 69 c HN 0.562 nan 8.230 nan 0.000 0.678 70 P HA 0.273 nan 4.420 nan 0.000 0.277 70 P C -0.961 176.629 177.300 0.484 0.000 1.276 70 P CA -0.132 63.128 63.100 0.267 0.000 0.788 70 P CB 0.362 32.197 31.700 0.225 0.000 1.114 71 A N 1.234 124.247 122.820 0.321 0.000 2.498 71 A HA 0.302 4.608 4.320 -0.023 0.000 0.239 71 A C -1.787 175.926 177.584 0.216 0.000 1.068 71 A CA -0.825 51.377 52.037 0.274 0.000 0.766 71 A CB -1.498 17.580 19.000 0.130 0.000 1.003 71 A HN 0.424 nan 8.150 nan 0.000 0.497 72 P HA 0.215 nan 4.420 nan 0.000 0.272 72 P C -2.555 174.564 177.300 -0.302 0.000 1.223 72 P CA -1.002 61.714 63.100 -0.640 0.000 0.784 72 P CB -0.300 30.746 31.700 -1.091 0.000 0.923 73 P HA 0.136 nan 4.420 nan 0.000 0.269 73 P C -0.221 177.068 177.300 -0.018 0.000 1.215 73 P CA 0.118 63.156 63.100 -0.102 0.000 0.780 73 P CB 0.704 32.341 31.700 -0.105 0.000 0.898 74 Q N 0.744 120.532 119.800 -0.020 0.000 2.260 74 Q HA 0.532 4.858 4.340 -0.023 0.000 0.238 74 Q C 0.155 176.131 176.000 -0.040 0.000 0.948 74 Q CA -0.708 55.101 55.803 0.009 0.000 0.895 74 Q CB 1.042 29.768 28.738 -0.020 0.000 1.218 74 Q HN 0.484 nan 8.270 nan 0.000 0.470 75 I N -2.030 118.510 120.570 -0.051 0.000 2.569 75 I HA 0.471 4.627 4.170 -0.023 0.000 0.296 75 I C -0.798 175.239 176.117 -0.134 0.000 1.028 75 I CA -1.177 60.031 61.300 -0.153 0.000 1.082 75 I CB 1.935 39.758 38.000 -0.296 0.000 1.264 75 I HN 0.309 nan 8.210 nan 0.000 0.429 76 D N 5.006 125.317 120.400 -0.148 0.000 2.424 76 D HA 0.061 4.688 4.640 -0.023 0.000 0.244 76 D C 0.298 176.431 176.300 -0.278 0.000 1.134 76 D CA 0.675 54.572 54.000 -0.171 0.000 0.881 76 D CB 0.496 41.213 40.800 -0.138 0.000 1.191 76 D HN 0.703 nan 8.370 nan 0.000 0.445 77 N N 0.657 119.145 118.700 -0.352 0.000 2.741 77 N HA -0.159 4.567 4.740 -0.023 0.000 0.250 77 N C 0.276 175.513 175.510 -0.455 0.000 1.115 77 N CA 1.286 53.962 53.050 -0.624 0.000 0.724 77 N CB -1.069 36.578 38.487 -1.401 0.000 1.090 77 N HN 0.610 nan 8.380 nan 0.000 0.558 78 G N -0.495 108.171 108.800 -0.222 0.000 2.949 78 G HA2 0.835 4.781 3.960 -0.023 0.000 0.285 78 G HA3 0.835 4.781 3.960 -0.023 0.000 0.285 78 G C -1.000 173.884 174.900 -0.028 0.000 1.395 78 G CA -0.557 44.486 45.100 -0.096 0.000 0.901 78 G HN 0.181 nan 8.290 nan 0.000 0.519 79 I N -0.870 119.718 120.570 0.031 0.000 2.865 79 I HA 0.577 4.734 4.170 -0.023 0.000 0.302 79 I C -1.106 175.010 176.117 -0.002 0.000 1.140 79 I CA -1.360 59.947 61.300 0.011 0.000 1.021 79 I CB 2.327 40.319 38.000 -0.013 0.000 1.233 79 I HN 0.367 nan 8.210 nan 0.000 0.427 80 I N 5.859 126.368 120.570 -0.102 0.000 2.371 80 I HA 0.188 4.344 4.170 -0.023 0.000 0.290 80 I C -0.006 175.990 176.117 -0.202 0.000 1.028 80 I CA -0.357 60.753 61.300 -0.317 0.000 1.345 80 I CB 1.012 38.798 38.000 -0.357 0.000 1.407 80 I HN 0.465 nan 8.210 nan 0.000 0.501 81 Q N 5.028 124.700 119.800 -0.212 0.000 2.297 81 Q HA 0.169 4.495 4.340 -0.023 0.000 0.267 81 Q C 0.943 176.890 176.000 -0.089 0.000 1.006 81 Q CA 0.195 55.931 55.803 -0.112 0.000 0.896 81 Q CB 1.046 29.735 28.738 -0.081 0.000 1.186 81 Q HN 1.007 nan 8.270 nan 0.000 0.392 82 G N 2.923 111.693 108.800 -0.049 0.000 2.356 82 G HA2 -0.330 3.616 3.960 -0.023 0.000 0.296 82 G HA3 -0.330 3.616 3.960 -0.023 0.000 0.296 82 G C 0.070 174.969 174.900 -0.003 0.000 1.022 82 G CA 0.724 45.810 45.100 -0.023 0.000 0.961 82 G HN 0.711 nan 8.290 nan 0.000 0.510 83 E N 0.002 120.193 120.200 -0.015 0.000 2.415 83 E HA 0.378 4.715 4.350 -0.023 0.000 0.263 83 E C 1.135 177.756 176.600 0.035 0.000 0.995 83 E CA 0.231 56.652 56.400 0.035 0.000 0.915 83 E CB 0.310 30.001 29.700 -0.015 0.000 0.951 83 E HN 0.801 nan 8.360 nan 0.000 0.449 84 R N 2.698 123.235 120.500 0.063 0.000 3.015 84 R HA 0.463 4.790 4.340 -0.023 0.000 0.258 84 R C -0.932 175.223 176.300 -0.241 0.000 1.172 84 R CA -0.956 55.077 56.100 -0.113 0.000 1.003 84 R CB 0.733 30.927 30.300 -0.177 0.000 1.326 84 R HN 0.290 nan 8.270 nan 0.000 0.449 85 D N -0.216 119.966 120.400 -0.363 0.000 2.494 85 D HA 0.281 4.907 4.640 -0.023 0.000 0.259 85 D C -0.559 175.363 176.300 -0.629 0.000 1.109 85 D CA -0.231 53.471 54.000 -0.497 0.000 1.040 85 D CB 0.431 40.865 40.800 -0.611 0.000 1.175 85 D HN 0.593 nan 8.370 nan 0.000 0.584 86 H N -0.300 118.496 119.070 -0.457 0.000 2.680 86 H HA -0.207 4.335 4.556 -0.024 0.000 0.328 86 H C -0.896 174.275 175.328 -0.262 0.000 1.139 86 H CA 0.454 56.116 56.048 -0.642 0.000 1.124 86 H CB -2.366 26.942 29.762 -0.756 0.000 1.584 86 H HN 0.358 nan 8.280 nan 0.000 0.410 87 Y N 0.389 120.804 120.300 0.193 0.000 2.486 87 Y HA 0.394 4.929 4.550 -0.024 0.000 0.348 87 Y C 1.575 177.631 175.900 0.261 0.000 1.000 87 Y CA 0.465 58.700 58.100 0.224 0.000 1.253 87 Y CB 1.120 39.734 38.460 0.257 0.000 1.140 87 Y HN 0.483 nan 8.280 nan 0.000 0.526 88 G N 1.886 110.897 108.800 0.353 0.000 2.531 88 G HA2 0.127 4.073 3.960 -0.023 0.000 0.313 88 G HA3 0.127 4.073 3.960 -0.023 0.000 0.313 88 G C -1.451 173.496 174.900 0.078 0.000 1.238 88 G CA -0.680 44.514 45.100 0.157 0.000 0.994 88 G HN 0.556 nan 8.290 nan 0.000 0.493 89 Y N 0.836 121.055 120.300 -0.135 0.000 2.717 89 Y HA 0.142 4.682 4.550 -0.017 0.000 0.330 89 Y C 1.519 177.410 175.900 -0.014 0.000 1.217 89 Y CA 0.535 58.572 58.100 -0.104 0.000 1.506 89 Y CB 0.371 38.740 38.460 -0.151 0.000 1.268 89 Y HN 0.656 nan 8.280 nan 0.000 0.561 90 R N 1.083 121.308 120.500 -0.457 0.000 3.653 90 R HA -0.238 4.088 4.340 -0.023 0.000 0.485 90 R C -0.244 176.062 176.300 0.011 0.000 0.840 90 R CA 1.260 57.158 56.100 -0.336 0.000 1.409 90 R CB -1.610 28.419 30.300 -0.452 0.000 2.089 90 R HN 0.889 nan 8.270 nan 0.000 0.482 91 Q N 1.137 120.976 119.800 0.065 0.000 2.368 91 Q HA 0.414 4.740 4.340 -0.023 0.000 0.237 91 Q C 0.515 176.628 176.000 0.187 0.000 0.987 91 Q CA 0.454 56.355 55.803 0.163 0.000 0.896 91 Q CB 1.153 30.044 28.738 0.255 0.000 1.241 91 Q HN 0.363 nan 8.270 nan 0.000 0.485 92 S N -0.422 115.334 115.700 0.093 0.000 2.634 92 S HA 0.746 5.202 4.470 -0.023 0.000 0.296 92 S C -0.804 173.713 174.600 -0.138 0.000 1.104 92 S CA -0.862 57.254 58.200 -0.140 0.000 0.920 92 S CB 1.616 64.393 63.200 -0.705 0.000 1.111 92 S HN 0.314 nan 8.310 nan 0.000 0.493 93 V N 1.954 121.662 119.914 -0.343 0.000 2.604 93 V HA 0.746 4.853 4.120 -0.023 0.000 0.305 93 V C 0.031 175.809 176.094 -0.526 0.000 1.043 93 V CA -0.347 61.644 62.300 -0.516 0.000 0.888 93 V CB 1.896 33.159 31.823 -0.933 0.000 0.995 93 V HN 1.213 nan 8.190 nan 0.000 0.429 94 T N 1.533 115.812 114.554 -0.457 0.000 2.912 94 T HA 0.805 5.141 4.350 -0.023 0.000 0.288 94 T C -1.131 173.333 174.700 -0.394 0.000 1.030 94 T CA -0.633 61.274 62.100 -0.321 0.000 1.020 94 T CB 1.697 70.495 68.868 -0.116 0.000 1.056 94 T HN 0.325 nan 8.240 nan 0.000 0.480 95 Y N -0.181 120.067 120.300 -0.086 0.000 2.562 95 Y HA 0.760 5.296 4.550 -0.024 0.000 0.343 95 Y C 0.240 176.137 175.900 -0.006 0.000 1.025 95 Y CA -1.085 56.975 58.100 -0.066 0.000 1.082 95 Y CB 2.278 40.682 38.460 -0.094 0.000 1.264 95 Y HN 1.147 nan 8.280 nan 0.000 0.478 96 A N 0.468 123.380 122.820 0.153 0.000 2.498 96 A HA 0.743 5.049 4.320 -0.023 0.000 0.298 96 A C -1.331 176.295 177.584 0.071 0.000 1.075 96 A CA -0.669 51.424 52.037 0.094 0.000 0.714 96 A CB 0.612 19.645 19.000 0.054 0.000 1.299 96 A HN 0.825 nan 8.150 nan 0.000 0.407 97 c N 1.352 119.987 118.600 0.059 0.000 2.382 97 c HA 0.480 5.036 4.570 -0.023 0.000 0.363 97 c C 0.718 174.848 174.090 0.067 0.000 1.213 97 c CA -0.797 55.558 56.329 0.043 0.000 2.363 97 c CB 0.396 42.959 42.510 0.089 0.000 2.397 97 c HN 0.897 nan 8.230 nan 0.000 0.573 98 N N 1.300 120.031 118.700 0.051 0.000 2.354 98 N HA 0.128 4.854 4.740 -0.023 0.000 0.246 98 N C -0.134 175.532 175.510 0.260 0.000 1.285 98 N CA -0.201 52.921 53.050 0.121 0.000 0.925 98 N CB 0.312 38.839 38.487 0.067 0.000 1.174 98 N HN 0.610 nan 8.380 nan 0.000 0.478 99 K N 0.053 120.565 120.400 0.187 0.000 2.484 99 K HA 0.106 4.412 4.320 -0.023 0.000 0.280 99 K C 0.728 177.419 176.600 0.150 0.000 1.013 99 K CA 0.858 57.226 56.287 0.135 0.000 1.029 99 K CB -0.230 32.316 32.500 0.077 0.000 0.902 99 K HN 0.710 nan 8.250 nan 0.000 0.481 100 G N 3.173 111.974 108.800 0.001 0.000 2.194 100 G HA2 -0.226 3.721 3.960 -0.023 0.000 0.236 100 G HA3 -0.226 3.721 3.960 -0.023 0.000 0.236 100 G C -0.403 174.176 174.900 -0.535 0.000 0.987 100 G CA -0.052 44.885 45.100 -0.271 0.000 0.635 100 G HN 0.522 nan 8.290 nan 0.000 0.520 101 F N 0.646 120.593 119.950 -0.004 0.000 2.561 101 F HA 0.741 5.255 4.527 -0.022 0.000 0.321 101 F C 0.380 176.177 175.800 -0.006 0.000 1.065 101 F CA -0.661 57.335 58.000 -0.006 0.000 0.934 101 F CB 2.386 41.381 39.000 -0.007 0.000 1.215 101 F HN -0.053 nan 8.300 nan 0.000 0.471 102 T N 2.679 117.341 114.554 0.180 0.000 2.841 102 T HA 0.442 4.778 4.350 -0.023 0.000 0.283 102 T C -0.579 174.172 174.700 0.085 0.000 1.000 102 T CA -0.612 61.545 62.100 0.095 0.000 0.977 102 T CB 1.515 70.412 68.868 0.049 0.000 0.979 102 T HN 0.581 nan 8.240 nan 0.000 0.446 103 M N 4.004 123.639 119.600 0.058 0.000 2.274 103 M HA 0.683 5.149 4.480 -0.023 0.000 0.344 103 M C -1.230 175.085 176.300 0.025 0.000 1.161 103 M CA -0.466 54.857 55.300 0.037 0.000 1.126 103 M CB 0.613 33.237 32.600 0.039 0.000 1.522 103 M HN 0.685 nan 8.290 nan 0.000 0.461 104 I N 4.051 124.627 120.570 0.011 0.000 2.656 104 I HA 0.771 4.927 4.170 -0.023 0.000 0.292 104 I C -0.313 175.803 176.117 -0.002 0.000 1.144 104 I CA 0.225 61.530 61.300 0.009 0.000 1.038 104 I CB 1.862 39.865 38.000 0.006 0.000 1.244 104 I HN 0.896 nan 8.210 nan 0.000 0.420 105 G N 5.609 114.416 108.800 0.012 0.000 2.422 105 G HA2 -0.080 3.866 3.960 -0.023 0.000 0.607 105 G HA3 -0.080 3.866 3.960 -0.023 0.000 0.607 105 G C -1.277 173.649 174.900 0.042 0.000 1.270 105 G CA -0.889 44.216 45.100 0.009 0.000 0.992 105 G HN 0.590 nan 8.290 nan 0.000 0.499 106 E N 1.083 121.307 120.200 0.041 0.000 2.290 106 E HA 0.162 4.498 4.350 -0.023 0.000 0.277 106 E C 1.355 178.008 176.600 0.088 0.000 1.035 106 E CA -0.050 56.400 56.400 0.084 0.000 0.873 106 E CB 0.677 30.414 29.700 0.061 0.000 1.029 106 E HN 0.751 nan 8.360 nan 0.000 0.419 107 H N 0.604 119.702 119.070 0.048 0.000 2.529 107 H HA 0.017 4.559 4.556 -0.022 0.000 0.277 107 H C 0.109 175.498 175.328 0.102 0.000 0.999 107 H CA 0.221 56.309 56.048 0.067 0.000 1.256 107 H CB 0.374 30.167 29.762 0.052 0.000 1.402 107 H HN 0.221 nan 8.280 nan 0.000 0.566 108 S N 0.925 116.324 115.700 -0.502 0.000 2.548 108 S HA 0.631 5.087 4.470 -0.023 0.000 0.286 108 S C -0.255 174.206 174.600 -0.231 0.000 1.098 108 S CA -0.897 57.031 58.200 -0.454 0.000 0.930 108 S CB 2.365 65.107 63.200 -0.764 0.000 1.070 108 S HN 0.419 nan 8.310 nan 0.000 0.480 109 I N -0.716 119.704 120.570 -0.249 0.000 2.846 109 I HA 0.794 4.950 4.170 -0.023 0.000 0.307 109 I C -1.773 174.289 176.117 -0.092 0.000 1.053 109 I CA -1.358 59.933 61.300 -0.016 0.000 1.050 109 I CB 1.569 39.609 38.000 0.066 0.000 1.239 109 I HN 0.661 nan 8.210 nan 0.000 0.439 110 Y N 2.321 122.784 120.300 0.271 0.000 2.536 110 Y HA 0.466 5.002 4.550 -0.023 0.000 0.347 110 Y C -0.133 175.881 175.900 0.189 0.000 1.000 110 Y CA -1.127 57.117 58.100 0.239 0.000 1.051 110 Y CB 1.609 40.109 38.460 0.067 0.000 1.259 110 Y HN 0.781 nan 8.280 nan 0.000 0.468 111 c N 2.489 121.129 118.600 0.066 0.000 2.482 111 c HA 0.630 5.186 4.570 -0.023 0.000 0.378 111 c C 0.549 174.616 174.090 -0.038 0.000 1.284 111 c CA 0.400 56.526 56.329 -0.339 0.000 1.826 111 c CB -1.181 41.052 42.510 -0.462 0.000 2.473 111 c HN 0.903 nan 8.230 nan 0.000 0.562 112 T N 3.638 118.188 114.554 -0.006 0.000 2.807 112 T HA 0.721 5.057 4.350 -0.023 0.000 0.277 112 T C -1.175 173.577 174.700 0.087 0.000 1.006 112 T CA -0.443 61.762 62.100 0.174 0.000 1.006 112 T CB 1.535 70.485 68.868 0.138 0.000 1.274 112 T HN 0.587 nan 8.240 nan 0.000 0.569 113 V N 3.309 123.255 119.914 0.052 0.000 2.588 113 V HA 0.621 4.728 4.120 -0.023 0.000 0.304 113 V C -0.837 175.223 176.094 -0.058 0.000 1.042 113 V CA -0.948 61.303 62.300 -0.082 0.000 0.877 113 V CB 1.869 33.542 31.823 -0.250 0.000 0.996 113 V HN 0.813 nan 8.190 nan 0.000 0.425 114 N N 3.563 122.232 118.700 -0.051 0.000 2.310 114 N HA 0.389 5.115 4.740 -0.023 0.000 0.292 114 N C -0.090 175.395 175.510 -0.042 0.000 1.049 114 N CA -0.532 52.497 53.050 -0.035 0.000 0.849 114 N CB 1.791 40.271 38.487 -0.013 0.000 1.532 114 N HN 0.717 nan 8.380 nan 0.000 0.479 115 N N 2.236 120.910 118.700 -0.042 0.000 2.740 115 N HA -0.194 4.532 4.740 -0.023 0.000 0.248 115 N C -0.378 175.097 175.510 -0.058 0.000 1.062 115 N CA 1.307 54.331 53.050 -0.043 0.000 0.704 115 N CB -0.612 37.856 38.487 -0.031 0.000 0.968 115 N HN 0.892 nan 8.380 nan 0.000 0.547 116 D N -1.230 119.124 120.400 -0.075 0.000 2.882 116 D HA -0.241 4.386 4.640 -0.023 0.000 0.229 116 D C -0.717 175.530 176.300 -0.088 0.000 1.167 116 D CA 1.751 55.694 54.000 -0.094 0.000 0.759 116 D CB -1.305 39.440 40.800 -0.092 0.000 1.088 116 D HN 0.693 nan 8.370 nan 0.000 0.425 117 E N -0.711 119.445 120.200 -0.075 0.000 2.238 117 E HA 0.593 4.929 4.350 -0.023 0.000 0.267 117 E C 0.498 177.055 176.600 -0.072 0.000 0.887 117 E CA -0.708 55.656 56.400 -0.059 0.000 0.769 117 E CB 1.719 31.397 29.700 -0.036 0.000 1.187 117 E HN 0.262 nan 8.360 nan 0.000 0.416 118 G N 2.219 110.972 108.800 -0.078 0.000 2.358 118 G HA2 0.245 4.191 3.960 -0.023 0.000 0.273 118 G HA3 0.245 4.191 3.960 -0.023 0.000 0.273 118 G C -0.323 174.492 174.900 -0.141 0.000 1.215 118 G CA -0.042 44.986 45.100 -0.119 0.000 0.910 118 G HN 0.411 nan 8.290 nan 0.000 0.467 119 E N 1.081 121.184 120.200 -0.162 0.000 2.314 119 E HA 0.211 4.547 4.350 -0.023 0.000 0.272 119 E C -1.140 175.366 176.600 -0.156 0.000 0.884 119 E CA -0.734 55.592 56.400 -0.125 0.000 0.753 119 E CB 2.025 31.719 29.700 -0.011 0.000 1.213 119 E HN 0.599 nan 8.360 nan 0.000 0.432 120 W N 2.522 123.852 121.300 0.051 0.000 2.216 120 W HA 0.038 4.687 4.660 -0.019 0.000 0.326 120 W C 1.553 178.108 176.519 0.059 0.000 1.319 120 W CA -0.131 57.242 57.345 0.046 0.000 1.213 120 W CB 0.654 30.124 29.460 0.017 0.000 1.171 120 W HN 0.568 nan 8.180 nan 0.000 0.557 121 S N 2.901 118.802 115.700 0.335 0.000 2.852 121 S HA 0.136 4.592 4.470 -0.023 0.000 0.242 121 S C 1.248 175.965 174.600 0.194 0.000 1.477 121 S CA -0.016 58.324 58.200 0.234 0.000 1.126 121 S CB -0.981 62.388 63.200 0.282 0.000 0.699 121 S HN 0.694 nan 8.310 nan 0.000 0.437 122 G N 1.675 110.569 108.800 0.157 0.000 2.641 122 G HA2 0.321 4.267 3.960 -0.023 0.000 0.310 122 G HA3 0.321 4.267 3.960 -0.023 0.000 0.310 122 G C -2.267 172.678 174.900 0.076 0.000 1.291 122 G CA -0.398 44.763 45.100 0.103 0.000 1.133 122 G HN 0.757 nan 8.290 nan 0.000 0.660 123 P HA 0.295 nan 4.420 nan 0.000 0.284 123 P C -2.462 174.801 177.300 -0.061 0.000 1.253 123 P CA -1.270 61.825 63.100 -0.009 0.000 0.800 123 P CB 1.284 32.975 31.700 -0.016 0.000 0.961 124 P HA 0.212 nan 4.420 nan 0.000 0.272 124 P C -2.279 174.839 177.300 -0.303 0.000 1.230 124 P CA -1.346 61.568 63.100 -0.311 0.000 0.788 124 P CB -0.771 30.645 31.700 -0.473 0.000 0.949 125 P HA 0.218 nan 4.420 nan 0.000 0.273 125 P C -0.475 176.680 177.300 -0.242 0.000 1.250 125 P CA 0.025 62.987 63.100 -0.230 0.000 0.793 125 P CB 0.971 32.571 31.700 -0.167 0.000 1.011 126 E N -0.828 119.289 120.200 -0.138 0.000 2.227 126 E HA 0.434 4.770 4.350 -0.023 0.000 0.268 126 E C -1.005 175.554 176.600 -0.068 0.000 0.907 126 E CA -0.711 55.623 56.400 -0.110 0.000 0.786 126 E CB 1.541 31.202 29.700 -0.066 0.000 1.191 126 E HN 0.363 nan 8.360 nan 0.000 0.411 127 c N 2.262 120.820 118.600 -0.069 0.000 2.322 127 c HA 0.510 5.066 4.570 -0.023 0.000 0.324 127 c C -0.187 173.963 174.090 0.100 0.000 1.284 127 c CA -0.729 55.596 56.329 -0.006 0.000 1.606 127 c CB 0.007 42.448 42.510 -0.115 0.000 2.251 127 c HN 0.633 nan 8.230 nan 0.000 0.502 128 R N 1.653 122.277 120.500 0.207 0.000 2.670 128 R HA 0.697 5.023 4.340 -0.023 0.000 0.289 128 R C 0.194 176.659 176.300 0.275 0.000 0.965 128 R CA -0.319 55.928 56.100 0.245 0.000 0.899 128 R CB 1.832 32.194 30.300 0.103 0.000 1.173 128 R HN 0.840 nan 8.270 nan 0.000 0.456 129 G N 0.000 108.909 108.800 0.181 0.000 5.446 129 G HA2 0.000 3.946 3.960 -0.023 0.000 0.244 129 G HA3 0.000 3.946 3.960 -0.023 0.000 0.244 129 G CA 0.000 44.958 45.100 -0.237 0.000 0.502 129 G HN 0.000 nan 8.290 nan 0.000 0.925