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 8rsa_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 1.109 121.322 120.200 0.021 0.000 2.344 2 E HA 0.117 4.467 4.350 0.000 0.000 0.270 2 E C -0.559 176.058 176.600 0.027 0.000 1.021 2 E CA 0.100 56.514 56.400 0.023 0.000 0.887 2 E CB 0.680 30.395 29.700 0.025 0.000 0.997 2 E HN 0.136 nan 8.360 nan 0.000 0.429 3 T N 2.937 117.507 114.554 0.026 0.000 2.855 3 T HA 0.089 4.439 4.350 0.000 0.000 0.314 3 T C 1.099 175.816 174.700 0.029 0.000 1.077 3 T CA 0.322 62.437 62.100 0.024 0.000 1.095 3 T CB 0.999 69.880 68.868 0.022 0.000 0.987 3 T HN 0.674 nan 8.240 nan 0.000 0.546 4 A N 1.999 124.828 122.820 0.015 0.000 1.930 4 A HA 0.122 4.443 4.320 0.000 0.000 0.217 4 A C 2.511 180.109 177.584 0.022 0.000 1.175 4 A CA 1.655 53.693 52.037 0.001 0.000 0.627 4 A CB -1.057 17.911 19.000 -0.054 0.000 0.815 4 A HN 0.903 nan 8.150 nan 0.000 0.443 5 A N 0.008 122.835 122.820 0.013 0.000 1.877 5 A HA 0.156 4.477 4.320 0.000 0.000 0.216 5 A C 2.509 180.159 177.584 0.110 0.000 1.186 5 A CA 2.126 54.187 52.037 0.040 0.000 0.620 5 A CB -1.059 17.945 19.000 0.007 0.000 0.822 5 A HN 1.054 nan 8.150 nan 0.000 0.443 6 A N -0.533 122.332 122.820 0.075 0.000 1.969 6 A HA -0.135 4.186 4.320 0.000 0.000 0.218 6 A C 2.118 179.748 177.584 0.076 0.000 1.169 6 A CA 1.937 54.017 52.037 0.070 0.000 0.635 6 A CB -0.405 18.620 19.000 0.043 0.000 0.810 6 A HN 0.556 nan 8.150 nan 0.000 0.445 7 K N -1.531 118.919 120.400 0.083 0.000 2.097 7 K HA -0.122 4.199 4.320 0.000 0.000 0.205 7 K C 1.742 178.408 176.600 0.110 0.000 1.050 7 K CA 1.441 57.774 56.287 0.077 0.000 0.938 7 K CB -0.300 32.249 32.500 0.081 0.000 0.718 7 K HN 0.415 nan 8.250 nan 0.000 0.442 8 F N 2.211 122.186 119.950 0.042 0.000 2.102 8 F HA -0.165 4.363 4.527 0.000 0.000 0.298 8 F C 1.720 177.577 175.800 0.094 0.000 1.105 8 F CA 1.768 59.830 58.000 0.104 0.000 1.239 8 F CB 0.008 39.041 39.000 0.054 0.000 0.991 8 F HN 0.114 nan 8.300 nan 0.000 0.474 9 E N 0.019 120.303 120.200 0.140 0.000 2.031 9 E HA -0.270 4.080 4.350 0.000 0.000 0.193 9 E C 2.308 178.878 176.600 -0.050 0.000 0.994 9 E CA 1.497 57.922 56.400 0.041 0.000 0.800 9 E CB -0.385 29.374 29.700 0.098 0.000 0.752 9 E HN 0.368 nan 8.360 nan 0.000 0.447 10 R N 0.960 121.439 120.500 -0.034 0.000 2.083 10 R HA -0.213 4.127 4.340 0.000 0.000 0.237 10 R C 2.106 178.344 176.300 -0.104 0.000 1.137 10 R CA 1.913 57.985 56.100 -0.046 0.000 0.951 10 R CB 0.009 30.291 30.300 -0.030 0.000 0.851 10 R HN 0.234 nan 8.270 nan 0.000 0.434 11 Q N -1.750 117.900 119.800 -0.250 0.000 2.302 11 Q HA -0.032 4.309 4.340 0.000 0.000 0.202 11 Q C 0.867 176.269 176.000 -0.996 0.000 0.936 11 Q CA 0.733 56.204 55.803 -0.554 0.000 0.886 11 Q CB 0.528 28.857 28.738 -0.682 0.000 0.986 11 Q HN 0.562 nan 8.270 nan 0.000 0.487 12 H N -1.794 116.969 119.070 -0.513 0.000 3.233 12 H HA 0.277 4.833 4.556 0.000 0.000 0.263 12 H C -0.090 174.987 175.328 -0.418 0.000 1.168 12 H CA 0.023 55.656 56.048 -0.690 0.000 1.159 12 H CB 0.985 30.114 29.762 -1.055 0.000 1.593 12 H HN 0.096 nan 8.280 nan 0.000 0.580 13 M N 1.128 120.645 119.600 -0.138 0.000 2.294 13 M HA 0.237 4.717 4.480 0.000 0.000 0.335 13 M C -0.581 175.735 176.300 0.026 0.000 1.079 13 M CA -0.343 54.938 55.300 -0.031 0.000 0.982 13 M CB 2.092 34.693 32.600 0.002 0.000 1.651 13 M HN -0.060 nan 8.290 nan 0.000 0.437 14 D N 0.920 121.302 120.400 -0.029 0.000 2.621 14 D HA 0.332 4.972 4.640 0.000 0.000 0.274 14 D C 0.198 176.516 176.300 0.031 0.000 1.215 14 D CA 0.003 53.980 54.000 -0.039 0.000 0.810 14 D CB 0.778 41.522 40.800 -0.093 0.000 1.248 14 D HN 0.430 nan 8.370 nan 0.000 0.517 15 S N -0.304 115.423 115.700 0.045 0.000 2.428 15 S HA -0.135 4.335 4.470 0.000 0.000 0.230 15 S C 1.956 176.601 174.600 0.076 0.000 1.014 15 S CA 0.997 59.238 58.200 0.069 0.000 0.957 15 S CB -0.007 63.226 63.200 0.055 0.000 0.784 15 S HN 0.561 nan 8.310 nan 0.000 0.499 16 S N 1.492 117.230 115.700 0.063 0.000 2.547 16 S HA -0.037 4.434 4.470 0.000 0.000 0.235 16 S C 0.798 175.436 174.600 0.065 0.000 0.980 16 S CA 0.761 58.992 58.200 0.051 0.000 0.941 16 S CB -0.643 62.574 63.200 0.029 0.000 0.763 16 S HN 0.585 nan 8.310 nan 0.000 0.532 17 T N -2.992 111.631 114.554 0.115 0.000 2.909 17 T HA 0.594 4.944 4.350 0.000 0.000 0.299 17 T C 0.461 175.185 174.700 0.040 0.000 1.073 17 T CA -0.508 61.635 62.100 0.072 0.000 0.999 17 T CB 1.730 70.648 68.868 0.083 0.000 1.098 17 T HN -0.096 nan 8.240 nan 0.000 0.477 18 S N 0.859 116.508 115.700 -0.086 0.000 2.446 18 S HA 0.549 5.019 4.470 0.000 0.000 0.225 18 S C 0.854 175.229 174.600 -0.375 0.000 1.016 18 S CA 0.467 58.592 58.200 -0.125 0.000 0.943 18 S CB -0.278 62.867 63.200 -0.092 0.000 0.786 18 S HN 1.229 nan 8.310 nan 0.000 0.508 19 A N 0.142 122.586 122.820 -0.627 0.000 2.566 19 A HA 0.733 5.053 4.320 0.000 0.000 0.290 19 A C -1.093 176.007 177.584 -0.807 0.000 1.071 19 A CA -0.430 51.071 52.037 -0.893 0.000 0.658 19 A CB 0.090 18.843 19.000 -0.412 0.000 1.285 19 A HN 0.386 nan 8.150 nan 0.000 0.427 20 A N 0.965 123.307 122.820 -0.796 0.000 2.548 20 A HA 0.463 4.783 4.320 0.000 0.000 0.247 20 A C 1.385 178.788 177.584 -0.301 0.000 1.067 20 A CA 0.598 52.164 52.037 -0.785 0.000 0.757 20 A CB -0.537 18.119 19.000 -0.574 0.000 0.996 20 A HN 1.997 nan 8.150 nan 0.000 0.504 21 S N 2.772 118.413 115.700 -0.098 0.000 2.361 21 S HA -0.027 4.443 4.470 0.000 0.000 0.214 21 S C 1.197 175.795 174.600 -0.003 0.000 1.034 21 S CA 1.056 59.246 58.200 -0.018 0.000 1.025 21 S CB -0.845 62.385 63.200 0.051 0.000 0.996 21 S HN 1.506 nan 8.310 nan 0.000 0.422 22 S N -0.059 115.674 115.700 0.055 0.000 2.801 22 S HA 0.558 5.028 4.470 0.000 0.000 0.312 22 S C 0.874 175.517 174.600 0.070 0.000 1.112 22 S CA -0.347 57.878 58.200 0.043 0.000 0.943 22 S CB 1.093 64.317 63.200 0.041 0.000 1.269 22 S HN 0.201 nan 8.310 nan 0.000 0.558 23 S N 1.045 116.778 115.700 0.055 0.000 2.442 23 S HA -0.015 4.455 4.470 0.000 0.000 0.236 23 S C 1.309 175.965 174.600 0.093 0.000 1.007 23 S CA 0.815 59.055 58.200 0.066 0.000 0.965 23 S CB -0.679 62.548 63.200 0.045 0.000 0.773 23 S HN 0.645 nan 8.310 nan 0.000 0.504 24 N N 0.151 118.903 118.700 0.087 0.000 2.398 24 N HA 0.095 4.836 4.740 0.000 0.000 0.188 24 N C 0.993 176.553 175.510 0.083 0.000 1.122 24 N CA 0.002 53.097 53.050 0.076 0.000 0.866 24 N CB -0.174 38.337 38.487 0.039 0.000 0.970 24 N HN 0.502 nan 8.380 nan 0.000 0.462 25 Y N 0.825 121.119 120.300 -0.010 0.000 2.081 25 Y HA -0.354 4.196 4.550 0.000 0.000 0.280 25 Y C 2.361 178.225 175.900 -0.060 0.000 1.163 25 Y CA 1.825 59.900 58.100 -0.043 0.000 1.135 25 Y CB -0.467 37.972 38.460 -0.034 0.000 0.970 25 Y HN 0.088 nan 8.280 nan 0.000 0.498 26 c N 0.806 119.479 118.600 0.122 0.000 2.429 26 c HA -0.202 4.368 4.570 0.000 0.000 0.277 26 c C 2.493 176.528 174.090 -0.092 0.000 1.262 26 c CA 1.318 57.651 56.329 0.007 0.000 1.733 26 c CB -1.405 41.185 42.510 0.134 0.000 2.010 26 c HN 0.645 nan 8.230 nan 0.000 0.483 27 N N 0.764 119.491 118.700 0.046 0.000 2.104 27 N HA -0.146 4.594 4.740 0.000 0.000 0.190 27 N C 1.782 177.267 175.510 -0.041 0.000 1.024 27 N CA 1.387 54.491 53.050 0.089 0.000 0.853 27 N CB -0.510 38.037 38.487 0.100 0.000 1.008 27 N HN 0.678 nan 8.380 nan 0.000 0.424 28 Q N -0.367 119.355 119.800 -0.130 0.000 2.049 28 Q HA 0.079 4.419 4.340 0.000 0.000 0.198 28 Q C 1.984 177.809 176.000 -0.291 0.000 0.971 28 Q CA 0.916 56.604 55.803 -0.191 0.000 0.833 28 Q CB -0.015 28.596 28.738 -0.211 0.000 0.896 28 Q HN 0.272 nan 8.270 nan 0.000 0.434 29 M N -0.175 119.131 119.600 -0.490 0.000 2.132 29 M HA -0.072 4.408 4.480 0.000 0.000 0.263 29 M C 2.113 178.234 176.300 -0.297 0.000 1.065 29 M CA 1.230 56.167 55.300 -0.605 0.000 1.122 29 M CB -0.612 31.233 32.600 -1.258 0.000 1.365 29 M HN 0.306 nan 8.290 nan 0.000 0.411 30 M N 0.020 119.495 119.600 -0.208 0.000 2.149 30 M HA -0.198 4.282 4.480 0.000 0.000 0.261 30 M C 2.094 178.349 176.300 -0.076 0.000 1.064 30 M CA 1.570 56.786 55.300 -0.141 0.000 1.102 30 M CB -1.286 31.053 32.600 -0.434 0.000 1.369 30 M HN 0.285 nan 8.290 nan 0.000 0.408 31 K N 0.307 120.659 120.400 -0.079 0.000 2.031 31 K HA -0.109 4.212 4.320 0.000 0.000 0.205 31 K C 2.168 178.730 176.600 -0.062 0.000 1.049 31 K CA 1.738 57.998 56.287 -0.045 0.000 0.939 31 K CB 0.036 32.512 32.500 -0.040 0.000 0.717 31 K HN 0.349 nan 8.250 nan 0.000 0.438 32 S N 0.357 115.994 115.700 -0.105 0.000 2.402 32 S HA -0.040 4.430 4.470 0.000 0.000 0.229 32 S C 1.621 176.174 174.600 -0.079 0.000 1.021 32 S CA 0.448 58.588 58.200 -0.100 0.000 0.974 32 S CB -0.135 62.985 63.200 -0.134 0.000 0.800 32 S HN 0.221 nan 8.310 nan 0.000 0.484 33 R N 1.553 122.010 120.500 -0.071 0.000 2.335 33 R HA 0.257 4.597 4.340 0.000 0.000 0.223 33 R C -0.062 176.223 176.300 -0.026 0.000 0.940 33 R CA 0.120 56.199 56.100 -0.035 0.000 1.086 33 R CB -1.281 29.033 30.300 0.024 0.000 1.073 33 R HN 0.446 nan 8.270 nan 0.000 0.504 34 N N -0.015 118.672 118.700 -0.022 0.000 2.782 34 N HA -0.166 4.574 4.740 0.000 0.000 0.251 34 N C 0.302 175.814 175.510 0.004 0.000 1.101 34 N CA 0.629 53.677 53.050 -0.004 0.000 0.764 34 N CB -1.592 36.893 38.487 -0.003 0.000 1.122 34 N HN 0.282 nan 8.380 nan 0.000 0.561 35 L N -0.596 120.625 121.223 -0.004 0.000 2.591 35 L HA 0.102 4.443 4.340 0.000 0.000 0.228 35 L C 1.537 178.444 176.870 0.061 0.000 1.133 35 L CA 1.324 56.163 54.840 -0.001 0.000 0.880 35 L CB -0.122 41.901 42.059 -0.060 0.000 1.033 35 L HN 0.312 nan 8.230 nan 0.000 0.450 36 T N -5.466 109.141 114.554 0.088 0.000 3.228 36 T HA 0.127 4.477 4.350 0.000 0.000 0.278 36 T C 1.270 176.093 174.700 0.205 0.000 1.014 36 T CA -0.439 61.761 62.100 0.167 0.000 0.904 36 T CB 0.440 69.405 68.868 0.162 0.000 1.110 36 T HN 0.050 nan 8.240 nan 0.000 0.541 37 K N 1.510 121.999 120.400 0.149 0.000 2.002 37 K HA -0.080 4.241 4.320 0.000 0.000 0.209 37 K C 1.316 178.062 176.600 0.244 0.000 1.048 37 K CA 1.879 58.260 56.287 0.156 0.000 0.930 37 K CB 0.078 32.626 32.500 0.081 0.000 0.714 37 K HN 0.253 nan 8.250 nan 0.000 0.438 38 D N -0.533 119.950 120.400 0.139 0.000 2.423 38 D HA 0.043 4.683 4.640 0.000 0.000 0.208 38 D C 0.087 176.185 176.300 -0.338 0.000 1.068 38 D CA 0.270 54.258 54.000 -0.021 0.000 0.860 38 D CB 0.711 41.482 40.800 -0.048 0.000 0.992 38 D HN 0.296 nan 8.370 nan 0.000 0.504 39 R N -1.342 119.118 120.500 -0.067 0.000 2.741 39 R HA 0.476 4.816 4.340 0.000 0.000 0.274 39 R C -1.411 175.020 176.300 0.218 0.000 1.029 39 R CA -0.739 55.305 56.100 -0.094 0.000 0.880 39 R CB 0.516 30.750 30.300 -0.111 0.000 1.264 39 R HN -0.214 nan 8.270 nan 0.000 0.465 40 c N 1.694 120.424 118.600 0.217 0.000 2.256 40 c HA 0.329 4.899 4.570 0.000 0.000 0.333 40 c C 0.315 174.517 174.090 0.186 0.000 1.183 40 c CA -0.390 56.077 56.329 0.230 0.000 1.692 40 c CB -0.367 42.225 42.510 0.136 0.000 2.274 40 c HN 0.707 nan 8.230 nan 0.000 0.509 41 K N 5.692 126.220 120.400 0.213 0.000 2.416 41 K HA 0.085 4.405 4.320 0.000 0.000 0.283 41 K C -1.200 175.542 176.600 0.237 0.000 1.037 41 K CA -0.698 55.680 56.287 0.152 0.000 0.995 41 K CB 0.882 33.431 32.500 0.082 0.000 0.938 41 K HN 0.383 nan 8.250 nan 0.000 0.475 42 P HA -0.048 nan 4.420 nan 0.000 0.220 42 P C -0.359 177.067 177.300 0.210 0.000 1.152 42 P CA 0.491 63.691 63.100 0.166 0.000 0.812 42 P CB 0.350 32.099 31.700 0.081 0.000 0.792 43 V N -0.446 119.554 119.914 0.142 0.000 2.925 43 V HA 0.576 4.696 4.120 0.000 0.000 0.311 43 V C -0.818 175.282 176.094 0.009 0.000 1.104 43 V CA -0.621 61.738 62.300 0.098 0.000 0.954 43 V CB 1.942 33.813 31.823 0.080 0.000 1.022 43 V HN 0.015 nan 8.190 nan 0.000 0.427 44 N N 0.414 119.072 118.700 -0.070 0.000 2.636 44 N HA 0.590 5.331 4.740 0.000 0.000 0.261 44 N C -1.447 173.867 175.510 -0.326 0.000 1.195 44 N CA -0.260 52.643 53.050 -0.244 0.000 0.902 44 N CB 2.445 40.665 38.487 -0.445 0.000 1.627 44 N HN 0.692 nan 8.380 nan 0.000 0.491 45 T N 2.123 116.393 114.554 -0.474 0.000 2.824 45 T HA 0.567 4.917 4.350 0.000 0.000 0.282 45 T C -1.234 173.051 174.700 -0.692 0.000 0.993 45 T CA -0.212 61.559 62.100 -0.548 0.000 0.967 45 T CB 0.305 68.659 68.868 -0.857 0.000 0.960 45 T HN 0.255 nan 8.240 nan 0.000 0.441 46 F N 1.680 121.460 119.950 -0.282 0.000 2.458 46 F HA 0.593 5.120 4.527 0.000 0.000 0.336 46 F C -0.009 175.564 175.800 -0.378 0.000 1.114 46 F CA -1.039 56.779 58.000 -0.304 0.000 0.987 46 F CB 1.522 40.410 39.000 -0.187 0.000 1.130 46 F HN 0.179 nan 8.300 nan 0.000 0.458 47 V N 3.137 122.953 119.914 -0.162 0.000 2.398 47 V HA 0.249 4.369 4.120 0.000 0.000 0.286 47 V C -0.104 175.872 176.094 -0.196 0.000 1.026 47 V CA -0.845 61.389 62.300 -0.110 0.000 0.868 47 V CB 1.020 32.881 31.823 0.062 0.000 0.982 47 V HN 0.660 nan 8.190 nan 0.000 0.443 48 H N 4.292 123.397 119.070 0.057 0.000 2.588 48 H HA 0.488 5.044 4.556 0.000 0.000 0.223 48 H C -0.344 175.008 175.328 0.039 0.000 1.804 48 H CA -0.180 55.887 56.048 0.032 0.000 1.269 48 H CB 0.394 30.147 29.762 -0.016 0.000 1.670 48 H HN 0.655 nan 8.280 nan 0.000 0.539 49 E N 0.774 121.043 120.200 0.115 0.000 2.429 49 E HA 0.191 4.542 4.350 0.000 0.000 0.276 49 E C -0.126 176.525 176.600 0.086 0.000 0.953 49 E CA -0.767 55.693 56.400 0.099 0.000 0.787 49 E CB 1.937 31.697 29.700 0.099 0.000 1.307 49 E HN 0.379 nan 8.360 nan 0.000 0.458 50 S N 0.191 115.936 115.700 0.073 0.000 2.579 50 S HA 0.047 4.517 4.470 0.000 0.000 0.275 50 S C 1.189 175.835 174.600 0.076 0.000 1.345 50 S CA -0.542 57.697 58.200 0.065 0.000 1.031 50 S CB 0.640 63.871 63.200 0.052 0.000 0.892 50 S HN 0.516 nan 8.310 nan 0.000 0.529 51 L N 2.324 123.591 121.223 0.073 0.000 2.042 51 L HA -0.002 4.338 4.340 0.000 0.000 0.210 51 L C 2.611 179.519 176.870 0.064 0.000 1.076 51 L CA 2.395 57.285 54.840 0.083 0.000 0.749 51 L CB -1.733 40.370 42.059 0.074 0.000 0.893 51 L HN 0.966 nan 8.230 nan 0.000 0.432 52 A N -0.932 121.918 122.820 0.049 0.000 1.908 52 A HA -0.229 4.091 4.320 0.000 0.000 0.218 52 A C 2.006 179.613 177.584 0.038 0.000 1.181 52 A CA 1.952 54.010 52.037 0.036 0.000 0.627 52 A CB -0.802 18.217 19.000 0.032 0.000 0.818 52 A HN 0.519 nan 8.150 nan 0.000 0.445 53 D N -0.507 119.923 120.400 0.050 0.000 2.144 53 D HA -0.068 4.573 4.640 0.000 0.000 0.200 53 D C 2.048 178.384 176.300 0.060 0.000 0.978 53 D CA 1.331 55.364 54.000 0.055 0.000 0.833 53 D CB -0.266 40.572 40.800 0.062 0.000 0.961 53 D HN 0.242 nan 8.370 nan 0.000 0.470 54 V N 0.746 120.707 119.914 0.077 0.000 2.379 54 V HA -0.195 3.925 4.120 0.000 0.000 0.245 54 V C 2.337 178.443 176.094 0.020 0.000 1.044 54 V CA 1.339 63.694 62.300 0.092 0.000 1.036 54 V CB -0.527 31.408 31.823 0.187 0.000 0.664 54 V HN 0.163 nan 8.190 nan 0.000 0.453 55 Q N 0.283 120.085 119.800 0.003 0.000 2.170 55 Q HA -0.136 4.204 4.340 0.000 0.000 0.203 55 Q C 2.351 178.313 176.000 -0.064 0.000 0.976 55 Q CA 1.608 57.378 55.803 -0.055 0.000 0.858 55 Q CB -0.424 28.294 28.738 -0.034 0.000 0.907 55 Q HN 0.667 nan 8.270 nan 0.000 0.433 56 A N 0.435 123.240 122.820 -0.024 0.000 2.070 56 A HA -0.107 4.213 4.320 0.000 0.000 0.220 56 A C 2.250 179.811 177.584 -0.038 0.000 1.159 56 A CA 0.950 52.977 52.037 -0.018 0.000 0.656 56 A CB -0.449 18.561 19.000 0.017 0.000 0.800 56 A HN 0.216 nan 8.150 nan 0.000 0.453 57 V N -0.829 119.057 119.914 -0.046 0.000 2.594 57 V HA -0.312 3.808 4.120 0.000 0.000 0.253 57 V C 2.336 178.333 176.094 -0.162 0.000 1.069 57 V CA 1.762 64.027 62.300 -0.058 0.000 1.082 57 V CB -1.275 30.533 31.823 -0.026 0.000 0.680 57 V HN 0.705 nan 8.190 nan 0.000 0.469 58 c N 0.916 119.352 118.600 -0.274 0.000 2.421 58 c HA -0.051 4.519 4.570 0.000 0.000 0.296 58 c C 2.365 176.050 174.090 -0.676 0.000 1.470 58 c CA 1.215 57.191 56.329 -0.588 0.000 1.779 58 c CB -1.643 40.597 42.510 -0.450 0.000 1.715 58 c HN 0.745 nan 8.230 nan 0.000 0.564 59 S N -1.717 113.800 115.700 -0.305 0.000 2.754 59 S HA 0.251 4.721 4.470 0.000 0.000 0.247 59 S C 0.168 174.771 174.600 0.005 0.000 1.031 59 S CA -0.468 57.641 58.200 -0.152 0.000 1.014 59 S CB 0.016 63.182 63.200 -0.058 0.000 0.918 59 S HN 0.692 nan 8.310 nan 0.000 0.519 60 Q N 1.377 121.181 119.800 0.006 0.000 2.997 60 Q HA 0.395 4.735 4.340 0.000 0.000 0.195 60 Q C -0.413 175.606 176.000 0.033 0.000 1.138 60 Q CA -0.910 54.916 55.803 0.038 0.000 0.552 60 Q CB 0.325 28.991 28.738 -0.120 0.000 4.881 60 Q HN 0.257 nan 8.270 nan 0.000 0.330 61 K N 2.607 122.809 120.400 -0.330 0.000 2.351 61 K HA -0.012 4.308 4.320 0.000 0.000 0.287 61 K C -0.391 176.175 176.600 -0.056 0.000 1.068 61 K CA 0.067 56.243 56.287 -0.186 0.000 0.998 61 K CB -0.087 32.195 32.500 -0.363 0.000 0.968 61 K HN 0.388 nan 8.250 nan 0.000 0.464 62 N N 3.736 122.430 118.700 -0.009 0.000 2.468 62 N HA 0.052 4.793 4.740 0.000 0.000 0.265 62 N C -0.625 174.735 175.510 -0.250 0.000 1.199 62 N CA -0.180 52.698 53.050 -0.286 0.000 0.928 62 N CB 0.668 39.059 38.487 -0.160 0.000 1.059 62 N HN 0.337 nan 8.380 nan 0.000 0.467 63 V N 0.131 119.848 119.914 -0.329 0.000 3.181 63 V HA 0.810 4.931 4.120 0.000 0.000 0.308 63 V C -0.269 175.698 176.094 -0.213 0.000 1.214 63 V CA -1.200 60.972 62.300 -0.212 0.000 1.053 63 V CB 0.901 32.618 31.823 -0.176 0.000 1.069 63 V HN 0.700 nan 8.190 nan 0.000 0.441 64 A N 0.253 122.985 122.820 -0.146 0.000 2.371 64 A HA 0.633 4.953 4.320 0.000 0.000 0.257 64 A C 0.375 177.886 177.584 -0.123 0.000 1.089 64 A CA -0.070 51.894 52.037 -0.122 0.000 0.794 64 A CB 0.046 18.995 19.000 -0.085 0.000 1.029 64 A HN 1.190 nan 8.150 nan 0.000 0.488 65 c N 0.800 119.335 118.600 -0.108 0.000 2.403 65 c HA 0.303 4.873 4.570 0.000 0.000 0.361 65 c C 2.013 176.058 174.090 -0.075 0.000 1.274 65 c CA -0.444 55.828 56.329 -0.095 0.000 2.433 65 c CB 0.636 43.100 42.510 -0.077 0.000 2.323 65 c HN 1.082 nan 8.230 nan 0.000 0.614 66 K N 1.734 122.092 120.400 -0.069 0.000 2.113 66 K HA -0.169 4.152 4.320 0.000 0.000 0.208 66 K C 1.472 178.045 176.600 -0.047 0.000 1.047 66 K CA 2.070 58.325 56.287 -0.054 0.000 0.928 66 K CB -0.275 32.197 32.500 -0.048 0.000 0.716 66 K HN 0.790 nan 8.250 nan 0.000 0.446 67 N N -1.392 117.277 118.700 -0.050 0.000 2.398 67 N HA 0.049 4.789 4.740 0.000 0.000 0.188 67 N C 0.905 176.393 175.510 -0.037 0.000 1.122 67 N CA 0.795 53.820 53.050 -0.043 0.000 0.866 67 N CB 0.700 39.158 38.487 -0.048 0.000 0.970 67 N HN 0.166 nan 8.380 nan 0.000 0.462 68 G N -1.059 107.716 108.800 -0.042 0.000 2.217 68 G HA2 -0.321 3.639 3.960 0.000 0.000 0.246 68 G HA3 -0.321 3.639 3.960 0.000 0.000 0.246 68 G C -0.081 174.795 174.900 -0.040 0.000 0.990 68 G CA 0.179 45.256 45.100 -0.039 0.000 0.627 68 G HN 0.501 nan 8.290 nan 0.000 0.522 69 Q N 0.260 120.037 119.800 -0.038 0.000 2.524 69 Q HA 0.448 4.788 4.340 0.000 0.000 0.246 69 Q C 1.299 177.267 176.000 -0.054 0.000 1.063 69 Q CA 0.957 56.740 55.803 -0.032 0.000 0.945 69 Q CB 0.407 29.135 28.738 -0.015 0.000 1.292 69 Q HN 0.537 nan 8.270 nan 0.000 0.518 70 T N -2.144 112.379 114.554 -0.051 0.000 3.293 70 T HA 0.110 4.460 4.350 0.000 0.000 0.276 70 T C 0.047 174.672 174.700 -0.125 0.000 1.003 70 T CA -0.629 61.413 62.100 -0.097 0.000 0.916 70 T CB -0.260 68.560 68.868 -0.080 0.000 1.134 70 T HN 0.599 nan 8.240 nan 0.000 0.530 71 N N 0.543 119.199 118.700 -0.073 0.000 2.451 71 N HA 0.201 4.941 4.740 0.000 0.000 0.264 71 N C -0.555 174.885 175.510 -0.116 0.000 1.167 71 N CA -0.441 52.617 53.050 0.013 0.000 0.898 71 N CB -0.613 37.973 38.487 0.164 0.000 1.176 71 N HN 0.283 nan 8.380 nan 0.000 0.507 72 c N 0.609 118.981 118.600 -0.380 0.000 2.435 72 c HA 0.623 5.194 4.570 0.000 0.000 0.333 72 c C -0.846 172.805 174.090 -0.731 0.000 1.202 72 c CA -0.408 55.716 56.329 -0.342 0.000 1.830 72 c CB -0.098 42.285 42.510 -0.213 0.000 2.326 72 c HN 0.465 nan 8.230 nan 0.000 0.507 73 Y N 0.845 121.071 120.300 -0.122 0.000 2.470 73 Y HA 0.467 5.017 4.550 0.000 0.000 0.341 73 Y C -0.118 175.680 175.900 -0.171 0.000 1.021 73 Y CA -0.512 57.508 58.100 -0.135 0.000 1.025 73 Y CB 1.187 39.580 38.460 -0.113 0.000 1.266 73 Y HN 0.595 nan 8.280 nan 0.000 0.448 74 Q N 2.274 122.024 119.800 -0.083 0.000 2.290 74 Q HA 0.474 4.815 4.340 0.000 0.000 0.259 74 Q C -0.451 175.437 176.000 -0.186 0.000 0.941 74 Q CA -0.812 54.909 55.803 -0.136 0.000 0.912 74 Q CB 1.247 29.875 28.738 -0.183 0.000 1.244 74 Q HN 0.817 nan 8.270 nan 0.000 0.441 75 S N 3.013 118.673 115.700 -0.065 0.000 2.560 75 S HA 0.021 4.491 4.470 0.000 0.000 0.284 75 S C 0.332 174.942 174.600 0.016 0.000 1.327 75 S CA -0.189 58.002 58.200 -0.014 0.000 1.055 75 S CB 0.374 63.624 63.200 0.084 0.000 0.868 75 S HN 0.683 nan 8.310 nan 0.000 0.506 76 Y N 2.016 122.402 120.300 0.142 0.000 2.286 76 Y HA 0.094 4.645 4.550 0.000 0.000 0.293 76 Y C 1.627 177.681 175.900 0.258 0.000 1.124 76 Y CA 0.707 58.897 58.100 0.150 0.000 1.178 76 Y CB -0.273 38.239 38.460 0.088 0.000 1.010 76 Y HN 0.594 nan 8.280 nan 0.000 0.536 77 S N -0.540 115.351 115.700 0.319 0.000 2.690 77 S HA 0.351 4.821 4.470 0.000 0.000 0.291 77 S C 0.196 174.782 174.600 -0.022 0.000 1.138 77 S CA -0.721 57.574 58.200 0.157 0.000 1.013 77 S CB 1.225 64.486 63.200 0.102 0.000 1.053 77 S HN 0.284 nan 8.310 nan 0.000 0.539 78 T N -0.136 114.275 114.554 -0.239 0.000 2.868 78 T HA 0.615 4.965 4.350 0.000 0.000 0.292 78 T C -0.209 174.441 174.700 -0.083 0.000 1.028 78 T CA -0.458 61.453 62.100 -0.314 0.000 1.059 78 T CB 0.019 68.701 68.868 -0.310 0.000 0.991 78 T HN 0.504 nan 8.240 nan 0.000 0.531 79 M N 1.305 120.887 119.600 -0.030 0.000 2.593 79 M HA 0.383 4.863 4.480 0.000 0.000 0.290 79 M C -0.034 176.300 176.300 0.057 0.000 1.244 79 M CA -0.931 54.392 55.300 0.039 0.000 0.857 79 M CB 2.672 35.322 32.600 0.083 0.000 1.738 79 M HN 0.728 nan 8.290 nan 0.000 0.461 80 S N 2.581 118.331 115.700 0.083 0.000 2.455 80 S HA 0.558 5.028 4.470 0.000 0.000 0.278 80 S C -0.737 173.988 174.600 0.209 0.000 1.216 80 S CA -0.608 57.658 58.200 0.110 0.000 1.055 80 S CB -0.469 62.786 63.200 0.090 0.000 0.939 80 S HN 0.508 nan 8.310 nan 0.000 0.494 81 I N 2.309 122.986 120.570 0.180 0.000 2.785 81 I HA 0.724 4.894 4.170 0.000 0.000 0.302 81 I C -0.814 175.395 176.117 0.155 0.000 1.069 81 I CA -0.585 60.813 61.300 0.163 0.000 1.045 81 I CB 2.614 40.683 38.000 0.114 0.000 1.236 81 I HN 0.326 nan 8.210 nan 0.000 0.429 82 T N 2.863 117.501 114.554 0.140 0.000 2.815 82 T HA 0.321 4.672 4.350 0.000 0.000 0.289 82 T C -1.016 173.755 174.700 0.119 0.000 1.000 82 T CA -0.190 61.990 62.100 0.134 0.000 0.958 82 T CB 0.844 69.794 68.868 0.136 0.000 0.944 82 T HN 0.673 nan 8.240 nan 0.000 0.442 83 D N 1.673 122.128 120.400 0.092 0.000 2.277 83 D HA 0.430 5.070 4.640 0.000 0.000 0.249 83 D C -0.567 175.802 176.300 0.114 0.000 1.134 83 D CA -0.100 53.944 54.000 0.073 0.000 0.863 83 D CB 0.541 41.385 40.800 0.073 0.000 1.143 83 D HN 0.514 nan 8.370 nan 0.000 0.458 84 c N 3.500 122.156 118.600 0.093 0.000 2.298 84 c HA 0.706 5.276 4.570 0.000 0.000 0.323 84 c C -0.150 174.058 174.090 0.196 0.000 1.284 84 c CA -0.787 55.620 56.329 0.130 0.000 1.577 84 c CB 0.293 42.802 42.510 -0.001 0.000 2.249 84 c HN 0.597 nan 8.230 nan 0.000 0.497 85 R N 2.199 122.876 120.500 0.295 0.000 2.532 85 R HA 0.333 4.674 4.340 0.000 0.000 0.297 85 R C -0.542 175.905 176.300 0.245 0.000 0.984 85 R CA -0.183 56.067 56.100 0.249 0.000 0.884 85 R CB 0.712 31.094 30.300 0.136 0.000 1.182 85 R HN 0.836 nan 8.270 nan 0.000 0.442 86 E N 2.836 123.121 120.200 0.142 0.000 2.417 86 E HA 0.042 4.392 4.350 0.000 0.000 0.261 86 E C -0.387 176.141 176.600 -0.119 0.000 1.000 86 E CA 0.127 56.392 56.400 -0.225 0.000 0.919 86 E CB 0.649 30.202 29.700 -0.244 0.000 0.955 86 E HN 0.741 nan 8.360 nan 0.000 0.455 87 T N 0.873 115.334 114.554 -0.156 0.000 2.788 87 T HA 0.247 4.597 4.350 0.000 0.000 0.287 87 T C 1.249 175.906 174.700 -0.071 0.000 1.007 87 T CA -0.304 61.752 62.100 -0.073 0.000 1.005 87 T CB 1.472 70.308 68.868 -0.053 0.000 1.012 87 T HN 0.471 nan 8.240 nan 0.000 0.530 88 G N -0.133 108.644 108.800 -0.039 0.000 2.534 88 G HA2 -0.043 3.918 3.960 0.000 0.000 0.217 88 G HA3 -0.043 3.918 3.960 0.000 0.000 0.217 88 G C 1.421 176.302 174.900 -0.032 0.000 1.128 88 G CA 0.558 45.640 45.100 -0.029 0.000 0.784 88 G HN 0.968 nan 8.290 nan 0.000 0.542 89 S N -0.634 115.043 115.700 -0.038 0.000 2.557 89 S HA 0.309 4.779 4.470 0.000 0.000 0.223 89 S C 0.956 175.527 174.600 -0.047 0.000 0.969 89 S CA 0.288 58.468 58.200 -0.034 0.000 0.927 89 S CB 0.158 63.343 63.200 -0.025 0.000 0.806 89 S HN 0.176 nan 8.310 nan 0.000 0.489 90 S N 1.867 117.522 115.700 -0.075 0.000 2.549 90 S HA 0.371 4.841 4.470 0.000 0.000 0.279 90 S C -0.451 174.118 174.600 -0.051 0.000 1.321 90 S CA -0.389 57.753 58.200 -0.097 0.000 1.054 90 S CB 0.480 63.564 63.200 -0.193 0.000 0.899 90 S HN 0.601 nan 8.310 nan 0.000 0.497 91 K N 4.317 124.699 120.400 -0.029 0.000 2.601 91 K HA 0.190 4.510 4.320 0.000 0.000 0.249 91 K C -1.364 175.264 176.600 0.047 0.000 0.966 91 K CA -0.772 55.526 56.287 0.019 0.000 0.827 91 K CB 0.898 33.406 32.500 0.012 0.000 1.178 91 K HN 0.765 nan 8.250 nan 0.000 0.437 92 Y N 6.136 126.421 120.300 -0.025 0.000 2.712 92 Y HA 0.030 4.580 4.550 0.000 0.000 0.333 92 Y C -1.364 174.531 175.900 -0.007 0.000 1.225 92 Y CA -0.488 57.606 58.100 -0.010 0.000 1.499 92 Y CB 0.893 39.351 38.460 -0.003 0.000 1.288 92 Y HN 0.561 nan 8.280 nan 0.000 0.575 93 P HA -0.003 nan 4.420 nan 0.000 0.249 93 P C -0.769 176.296 177.300 -0.392 0.000 1.229 93 P CA 0.460 62.968 63.100 -0.988 0.000 0.788 93 P CB 0.319 31.471 31.700 -0.913 0.000 1.072 94 N N 0.825 119.407 118.700 -0.197 0.000 3.298 94 N HA 0.080 4.821 4.740 0.000 0.000 0.292 94 N C -0.127 175.338 175.510 -0.074 0.000 1.271 94 N CA -0.099 52.887 53.050 -0.106 0.000 1.184 94 N CB -0.487 37.956 38.487 -0.073 0.000 1.452 94 N HN 0.141 nan 8.380 nan 0.000 0.534 95 c N 1.221 119.789 118.600 -0.053 0.000 2.634 95 c HA 0.425 4.996 4.570 0.000 0.000 0.418 95 c C 1.150 175.178 174.090 -0.103 0.000 1.373 95 c CA -0.744 55.550 56.329 -0.060 0.000 1.756 95 c CB -1.112 41.468 42.510 0.117 0.000 2.589 95 c HN 0.555 nan 8.230 nan 0.000 0.602 96 A N 3.715 126.350 122.820 -0.309 0.000 2.343 96 A HA 0.813 5.133 4.320 0.000 0.000 0.316 96 A C -1.231 176.085 177.584 -0.448 0.000 1.104 96 A CA -0.367 51.542 52.037 -0.213 0.000 0.768 96 A CB 0.641 19.569 19.000 -0.121 0.000 1.213 96 A HN 0.808 nan 8.150 nan 0.000 0.456 97 Y N 0.496 120.813 120.300 0.030 0.000 2.570 97 Y HA 0.570 5.120 4.550 0.000 0.000 0.345 97 Y C 0.290 176.219 175.900 0.048 0.000 1.014 97 Y CA -0.727 57.399 58.100 0.044 0.000 1.063 97 Y CB 2.128 40.624 38.460 0.060 0.000 1.272 97 Y HN 0.673 nan 8.280 nan 0.000 0.477 98 K N 1.015 121.541 120.400 0.211 0.000 2.211 98 K HA 0.415 4.736 4.320 0.000 0.000 0.275 98 K C -1.096 175.607 176.600 0.172 0.000 1.024 98 K CA -0.325 56.050 56.287 0.147 0.000 0.887 98 K CB 0.761 33.320 32.500 0.099 0.000 1.084 98 K HN 0.687 nan 8.250 nan 0.000 0.463 99 T N 3.410 118.053 114.554 0.149 0.000 2.743 99 T HA 0.207 4.557 4.350 0.000 0.000 0.293 99 T C -0.764 173.993 174.700 0.094 0.000 0.945 99 T CA -0.290 61.897 62.100 0.145 0.000 1.030 99 T CB 1.086 70.049 68.868 0.159 0.000 0.912 99 T HN 0.541 nan 8.240 nan 0.000 0.483 100 T N 3.870 118.475 114.554 0.085 0.000 2.815 100 T HA 0.403 4.753 4.350 0.000 0.000 0.289 100 T C -0.393 174.328 174.700 0.036 0.000 1.000 100 T CA -0.781 61.352 62.100 0.055 0.000 0.958 100 T CB 1.566 70.469 68.868 0.058 0.000 0.944 100 T HN 0.446 nan 8.240 nan 0.000 0.442 101 Q N 2.432 122.233 119.800 0.003 0.000 2.271 101 Q HA 0.757 5.097 4.340 0.000 0.000 0.258 101 Q C -1.024 174.973 176.000 -0.006 0.000 0.936 101 Q CA -0.384 55.403 55.803 -0.027 0.000 0.909 101 Q CB 1.100 29.784 28.738 -0.089 0.000 1.253 101 Q HN 0.905 nan 8.270 nan 0.000 0.440 102 A N 3.831 126.657 122.820 0.010 0.000 2.581 102 A HA 0.690 5.010 4.320 0.000 0.000 0.290 102 A C -1.491 176.105 177.584 0.020 0.000 1.119 102 A CA -0.962 51.084 52.037 0.016 0.000 0.670 102 A CB 1.478 20.498 19.000 0.033 0.000 1.280 102 A HN 0.763 nan 8.150 nan 0.000 0.425 103 N N 0.484 119.188 118.700 0.007 0.000 2.476 103 N HA 0.559 5.299 4.740 0.000 0.000 0.257 103 N C -0.940 174.555 175.510 -0.025 0.000 0.970 103 N CA -0.175 52.870 53.050 -0.007 0.000 0.938 103 N CB 1.158 39.631 38.487 -0.023 0.000 1.144 103 N HN 0.539 nan 8.380 nan 0.000 0.500 104 K N 0.595 120.984 120.400 -0.018 0.000 2.509 104 K HA 0.401 4.722 4.320 0.000 0.000 0.266 104 K C -0.972 175.591 176.600 -0.062 0.000 0.987 104 K CA -0.874 55.399 56.287 -0.024 0.000 0.868 104 K CB 1.732 34.278 32.500 0.076 0.000 1.421 104 K HN 0.463 nan 8.250 nan 0.000 0.444 105 H N 1.375 120.480 119.070 0.058 0.000 2.562 105 H HA 0.260 4.816 4.556 0.000 0.000 0.352 105 H C 0.081 175.430 175.328 0.036 0.000 1.125 105 H CA -0.035 56.037 56.048 0.040 0.000 1.379 105 H CB 0.832 30.602 29.762 0.012 0.000 1.464 105 H HN 0.479 nan 8.280 nan 0.000 0.563 106 I N -0.179 120.470 120.570 0.130 0.000 2.648 106 I HA 0.521 4.691 4.170 0.000 0.000 0.304 106 I C -0.575 175.478 176.117 -0.107 0.000 1.009 106 I CA -0.986 60.328 61.300 0.023 0.000 1.114 106 I CB 1.755 39.840 38.000 0.141 0.000 1.293 106 I HN 0.320 nan 8.210 nan 0.000 0.449 107 I N 5.907 126.292 120.570 -0.309 0.000 2.410 107 I HA 0.469 4.640 4.170 0.000 0.000 0.286 107 I C -0.334 175.535 176.117 -0.413 0.000 1.009 107 I CA -0.929 60.198 61.300 -0.288 0.000 1.111 107 I CB 1.811 39.667 38.000 -0.240 0.000 1.262 107 I HN 0.554 nan 8.210 nan 0.000 0.443 108 V N 2.652 122.425 119.914 -0.235 0.000 2.919 108 V HA 0.946 5.066 4.120 0.000 0.000 0.316 108 V C -0.042 175.985 176.094 -0.112 0.000 1.077 108 V CA -0.687 61.494 62.300 -0.200 0.000 0.977 108 V CB 1.789 33.502 31.823 -0.184 0.000 1.039 108 V HN 0.741 nan 8.190 nan 0.000 0.441 109 A N 1.976 124.731 122.820 -0.107 0.000 2.292 109 A HA 0.773 5.094 4.320 0.000 0.000 0.319 109 A C -0.180 177.295 177.584 -0.181 0.000 1.206 109 A CA -0.362 51.644 52.037 -0.052 0.000 0.835 109 A CB 0.486 19.531 19.000 0.076 0.000 1.164 109 A HN 1.130 nan 8.150 nan 0.000 0.505 110 c N 1.441 119.920 118.600 -0.203 0.000 2.493 110 c HA 0.894 5.464 4.570 0.000 0.000 0.326 110 c C 0.201 173.975 174.090 -0.525 0.000 1.200 110 c CA -0.412 55.577 56.329 -0.567 0.000 1.739 110 c CB 1.012 42.905 42.510 -1.028 0.000 2.300 110 c HN 0.983 nan 8.230 nan 0.000 0.500 111 E N -0.197 119.699 120.200 -0.508 0.000 2.429 111 E HA 0.553 4.903 4.350 0.000 0.000 0.280 111 E C -0.256 176.336 176.600 -0.012 0.000 1.068 111 E CA -0.099 56.236 56.400 -0.109 0.000 0.837 111 E CB 2.161 31.833 29.700 -0.047 0.000 1.357 111 E HN 1.296 nan 8.360 nan 0.000 0.455 112 G N 1.643 110.521 108.800 0.131 0.000 2.725 112 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 112 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 112 G C -0.846 174.140 174.900 0.144 0.000 1.357 112 G CA -0.239 44.921 45.100 0.100 0.000 0.866 112 G HN 0.475 nan 8.290 nan 0.000 0.548 113 N N 1.227 119.971 118.700 0.073 0.000 2.549 113 N HA 0.442 5.182 4.740 0.000 0.000 0.281 113 N C -1.891 173.639 175.510 0.034 0.000 1.084 113 N CA -0.805 52.279 53.050 0.056 0.000 0.862 113 N CB 1.477 39.984 38.487 0.034 0.000 1.333 113 N HN 0.743 nan 8.380 nan 0.000 0.523 114 P HA 0.104 nan 4.420 nan 0.000 0.272 114 P C -0.879 176.473 177.300 0.086 0.000 1.230 114 P CA -0.158 62.972 63.100 0.050 0.000 0.788 114 P CB 0.810 32.526 31.700 0.026 0.000 0.949 115 Y N 2.228 122.490 120.300 -0.063 0.000 2.624 115 Y HA 0.316 4.867 4.550 0.000 0.000 0.354 115 Y C 0.266 176.095 175.900 -0.119 0.000 1.051 115 Y CA -0.260 57.787 58.100 -0.087 0.000 1.377 115 Y CB -0.294 38.109 38.460 -0.095 0.000 1.168 115 Y HN 0.242 nan 8.280 nan 0.000 0.525 116 V N 4.065 123.812 119.914 -0.278 0.000 3.074 116 V HA 0.770 4.891 4.120 0.000 0.000 0.314 116 V C -2.904 172.914 176.094 -0.459 0.000 1.117 116 V CA -3.316 58.798 62.300 -0.310 0.000 1.014 116 V CB 1.991 33.709 31.823 -0.175 0.000 1.057 116 V HN 0.464 nan 8.190 nan 0.000 0.438 117 P HA 0.278 nan 4.420 nan 0.000 0.271 117 P C 0.438 177.209 177.300 -0.883 0.000 1.220 117 P CA 0.292 62.918 63.100 -0.790 0.000 0.768 117 P CB 1.107 32.175 31.700 -1.053 0.000 0.848 118 V N -0.096 119.405 119.914 -0.688 0.000 3.562 118 V HA 0.375 4.496 4.120 0.000 0.000 0.270 118 V C -0.038 175.763 176.094 -0.487 0.000 1.418 118 V CA 0.359 62.349 62.300 -0.516 0.000 1.033 118 V CB -0.978 30.556 31.823 -0.483 0.000 0.820 118 V HN 0.461 nan 8.190 nan 0.000 0.441 119 H N -0.570 118.491 119.070 -0.016 0.000 2.996 119 H HA 0.597 5.153 4.556 0.000 0.000 0.368 119 H C -1.809 173.604 175.328 0.142 0.000 1.185 119 H CA -0.479 55.663 56.048 0.156 0.000 1.160 119 H CB 2.391 32.185 29.762 0.053 0.000 1.820 119 H HN 0.201 nan 8.280 nan 0.000 0.547 120 F N 2.994 123.014 119.950 0.116 0.000 2.371 120 F HA 0.149 4.676 4.527 0.000 0.000 0.363 120 F C 0.863 176.630 175.800 -0.054 0.000 1.122 120 F CA -0.093 57.868 58.000 -0.065 0.000 1.129 120 F CB 0.640 39.289 39.000 -0.585 0.000 1.173 120 F HN 0.668 nan 8.300 nan 0.000 0.489 121 D N 3.888 124.051 120.400 -0.396 0.000 2.144 121 D HA 0.192 4.832 4.640 0.000 0.000 0.207 121 D C 0.060 176.224 176.300 -0.227 0.000 0.970 121 D CA 1.144 55.002 54.000 -0.236 0.000 0.853 121 D CB 0.559 41.237 40.800 -0.204 0.000 1.007 121 D HN 0.583 nan 8.370 nan 0.000 0.469 122 A N -0.464 122.084 122.820 -0.453 0.000 2.490 122 A HA 0.449 4.769 4.320 0.000 0.000 0.292 122 A C -1.221 176.246 177.584 -0.195 0.000 1.047 122 A CA -0.222 51.720 52.037 -0.158 0.000 0.632 122 A CB 0.915 19.866 19.000 -0.082 0.000 1.323 122 A HN 0.150 nan 8.150 nan 0.000 0.448 123 S N -0.570 115.186 115.700 0.093 0.000 2.532 123 S HA 0.904 5.374 4.470 0.000 0.000 0.301 123 S C -0.386 174.271 174.600 0.095 0.000 1.083 123 S CA -0.265 58.022 58.200 0.145 0.000 1.025 123 S CB 1.403 64.766 63.200 0.271 0.000 1.056 123 S HN 1.791 nan 8.310 nan 0.000 0.494 124 V N 0.000 119.981 119.914 0.111 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.364 62.300 0.106 0.000 1.235 124 V CB 0.000 31.856 31.823 0.056 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556