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 2w5k_1_B 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 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 2.795 123.004 120.200 0.014 0.000 2.652 2 E HA -0.035 4.353 4.350 0.064 0.000 0.255 2 E C -0.190 176.420 176.600 0.018 0.000 0.952 2 E CA 0.648 57.057 56.400 0.015 0.000 0.947 2 E CB 0.505 30.213 29.700 0.013 0.000 0.912 2 E HN 0.612 nan 8.360 nan 0.000 0.489 3 T N 1.542 116.106 114.554 0.017 0.000 2.860 3 T HA 0.303 4.692 4.350 0.064 0.000 0.299 3 T C 1.212 175.921 174.700 0.014 0.000 1.045 3 T CA -0.235 61.873 62.100 0.015 0.000 1.071 3 T CB 1.581 70.456 68.868 0.012 0.000 0.985 3 T HN 0.515 nan 8.240 nan 0.000 0.537 4 A N 1.738 124.560 122.820 0.003 0.000 1.933 4 A HA 0.168 4.526 4.320 0.064 0.000 0.218 4 A C 2.662 180.236 177.584 -0.017 0.000 1.175 4 A CA 1.775 53.798 52.037 -0.024 0.000 0.628 4 A CB -1.518 17.444 19.000 -0.062 0.000 0.814 4 A HN 1.264 nan 8.150 nan 0.000 0.444 5 A N -0.095 122.716 122.820 -0.015 0.000 1.902 5 A HA 0.131 4.490 4.320 0.064 0.000 0.217 5 A C 2.505 180.137 177.584 0.080 0.000 1.181 5 A CA 2.166 54.206 52.037 0.006 0.000 0.623 5 A CB -1.006 17.984 19.000 -0.017 0.000 0.818 5 A HN 1.070 nan 8.150 nan 0.000 0.443 6 A N -0.438 122.414 122.820 0.053 0.000 1.930 6 A HA -0.135 4.224 4.320 0.064 0.000 0.217 6 A C 2.123 179.742 177.584 0.059 0.000 1.175 6 A CA 1.932 54.002 52.037 0.056 0.000 0.627 6 A CB -0.418 18.601 19.000 0.031 0.000 0.815 6 A HN 0.559 nan 8.150 nan 0.000 0.443 7 K N -1.438 118.993 120.400 0.053 0.000 2.097 7 K HA -0.146 4.212 4.320 0.064 0.000 0.206 7 K C 1.766 178.392 176.600 0.043 0.000 1.049 7 K CA 1.547 57.852 56.287 0.030 0.000 0.933 7 K CB -0.327 32.190 32.500 0.029 0.000 0.717 7 K HN 0.413 nan 8.250 nan 0.000 0.442 8 F N 2.174 122.112 119.950 -0.020 0.000 2.134 8 F HA -0.178 4.382 4.527 0.056 0.000 0.299 8 F C 1.851 177.686 175.800 0.059 0.000 1.097 8 F CA 1.714 59.750 58.000 0.060 0.000 1.264 8 F CB 0.034 39.057 39.000 0.039 0.000 1.001 8 F HN 0.128 nan 8.300 nan 0.000 0.479 9 E N -0.106 120.205 120.200 0.185 0.000 2.077 9 E HA -0.266 4.123 4.350 0.064 0.000 0.193 9 E C 2.334 178.918 176.600 -0.025 0.000 0.989 9 E CA 1.206 57.661 56.400 0.092 0.000 0.800 9 E CB -0.294 29.482 29.700 0.127 0.000 0.746 9 E HN 0.407 nan 8.360 nan 0.000 0.452 10 R N 0.959 121.436 120.500 -0.039 0.000 2.073 10 R HA -0.156 4.223 4.340 0.064 0.000 0.234 10 R C 2.164 178.391 176.300 -0.122 0.000 1.134 10 R CA 1.524 57.591 56.100 -0.054 0.000 0.952 10 R CB 0.077 30.350 30.300 -0.045 0.000 0.850 10 R HN 0.182 nan 8.270 nan 0.000 0.433 11 Q N -1.508 118.107 119.800 -0.309 0.000 2.245 11 Q HA -0.074 4.305 4.340 0.064 0.000 0.201 11 Q C 0.920 176.379 176.000 -0.902 0.000 0.955 11 Q CA 0.824 56.255 55.803 -0.620 0.000 0.870 11 Q CB 0.454 28.644 28.738 -0.913 0.000 0.945 11 Q HN 0.592 nan 8.270 nan 0.000 0.461 12 H N -2.104 116.692 119.070 -0.457 0.000 3.440 12 H HA 0.252 4.851 4.556 0.071 0.000 0.259 12 H C 0.079 175.251 175.328 -0.260 0.000 1.120 12 H CA 0.004 55.689 56.048 -0.604 0.000 1.191 12 H CB 0.958 30.102 29.762 -1.031 0.000 1.537 12 H HN 0.074 nan 8.280 nan 0.000 0.547 13 M N 1.546 121.137 119.600 -0.015 0.000 2.129 13 M HA 0.219 4.738 4.480 0.064 0.000 0.348 13 M C -0.630 175.748 176.300 0.129 0.000 1.116 13 M CA -0.273 55.071 55.300 0.074 0.000 1.022 13 M CB 1.472 34.126 32.600 0.089 0.000 1.599 13 M HN -0.001 nan 8.290 nan 0.000 0.449 14 D N 1.091 121.575 120.400 0.139 0.000 2.517 14 D HA 0.330 5.009 4.640 0.064 0.000 0.263 14 D C 0.358 176.784 176.300 0.210 0.000 1.233 14 D CA -0.006 54.085 54.000 0.152 0.000 0.849 14 D CB 0.866 41.755 40.800 0.147 0.000 1.261 14 D HN 0.419 nan 8.370 nan 0.000 0.516 15 S N 0.811 116.592 115.700 0.134 0.000 2.368 15 S HA -0.126 4.383 4.470 0.064 0.000 0.225 15 S C 2.440 177.099 174.600 0.099 0.000 1.030 15 S CA 1.324 59.597 58.200 0.120 0.000 0.999 15 S CB -0.545 62.705 63.200 0.084 0.000 0.844 15 S HN 0.737 nan 8.310 nan 0.000 0.459 16 S N 0.940 116.683 115.700 0.071 0.000 2.456 16 S HA -0.294 4.215 4.470 0.064 0.000 0.359 16 S C 1.052 175.656 174.600 0.007 0.000 1.227 16 S CA 2.537 60.758 58.200 0.035 0.000 1.598 16 S CB -2.113 61.107 63.200 0.033 0.000 1.444 16 S HN 0.855 nan 8.310 nan 0.000 0.483 17 T N -2.829 111.710 114.554 -0.025 0.000 2.883 17 T HA 0.869 5.257 4.350 0.064 0.000 0.284 17 T C 1.385 176.006 174.700 -0.131 0.000 1.041 17 T CA 0.799 62.844 62.100 -0.091 0.000 1.007 17 T CB 0.226 69.008 68.868 -0.144 0.000 1.220 17 T HN 1.153 nan 8.240 nan 0.000 0.552 18 S N -0.893 114.722 115.700 -0.142 0.000 2.371 18 S HA 0.540 5.048 4.470 0.064 0.000 0.224 18 S C 1.365 175.849 174.600 -0.194 0.000 1.029 18 S CA 2.158 60.291 58.200 -0.112 0.000 0.978 18 S CB -0.333 62.821 63.200 -0.078 0.000 0.833 18 S HN 1.561 nan 8.310 nan 0.000 0.466 19 A N -0.557 122.040 122.820 -0.372 0.000 4.238 19 A HA 0.853 5.211 4.320 0.064 0.000 0.196 19 A C -0.737 176.340 177.584 -0.846 0.000 0.732 19 A CA 0.119 51.854 52.037 -0.504 0.000 0.721 19 A CB -0.130 18.738 19.000 -0.220 0.000 1.642 19 A HN 1.233 nan 8.150 nan 0.000 0.861 20 A N -0.635 121.824 122.820 -0.602 0.000 2.249 20 A HA 0.634 4.993 4.320 0.064 0.000 0.314 20 A C 1.092 178.423 177.584 -0.422 0.000 1.290 20 A CA 0.631 52.185 52.037 -0.806 0.000 0.893 20 A CB 0.072 18.647 19.000 -0.708 0.000 1.165 20 A HN 1.953 nan 8.150 nan 0.000 0.530 21 S N 1.467 116.978 115.700 -0.315 0.000 2.402 21 S HA 0.293 4.801 4.470 0.064 0.000 0.233 21 S C 1.172 175.749 174.600 -0.037 0.000 1.030 21 S CA 2.282 60.422 58.200 -0.101 0.000 1.003 21 S CB -0.266 62.934 63.200 -0.001 0.000 0.813 21 S HN 2.067 nan 8.310 nan 0.000 0.477 22 S N -2.390 113.317 115.700 0.011 0.000 2.636 22 S HA 0.755 5.264 4.470 0.064 0.000 0.268 22 S C 0.825 175.465 174.600 0.067 0.000 1.159 22 S CA 0.511 58.732 58.200 0.035 0.000 0.815 22 S CB -0.383 62.843 63.200 0.044 0.000 1.130 22 S HN 0.877 nan 8.310 nan 0.000 0.471 23 S N -0.310 115.423 115.700 0.054 0.000 2.507 23 S HA 0.034 4.542 4.470 0.064 0.000 0.235 23 S C 1.299 175.953 174.600 0.090 0.000 0.988 23 S CA 1.893 60.133 58.200 0.067 0.000 0.944 23 S CB -0.371 62.857 63.200 0.046 0.000 0.762 23 S HN 0.634 nan 8.310 nan 0.000 0.526 24 N N -0.621 118.130 118.700 0.086 0.000 2.280 24 N HA 0.140 4.919 4.740 0.064 0.000 0.192 24 N C 0.954 176.513 175.510 0.081 0.000 1.109 24 N CA -0.254 52.841 53.050 0.075 0.000 0.855 24 N CB -0.298 38.214 38.487 0.041 0.000 0.974 24 N HN 0.540 nan 8.380 nan 0.000 0.482 25 Y N 0.335 120.626 120.300 -0.015 0.000 2.081 25 Y HA -0.376 4.209 4.550 0.060 0.000 0.280 25 Y C 2.104 177.967 175.900 -0.062 0.000 1.163 25 Y CA 1.894 59.963 58.100 -0.052 0.000 1.135 25 Y CB -0.588 37.839 38.460 -0.056 0.000 0.970 25 Y HN 0.142 nan 8.280 nan 0.000 0.498 26 c N 0.875 119.519 118.600 0.074 0.000 2.429 26 c HA -0.193 4.415 4.570 0.064 0.000 0.277 26 c C 2.504 176.519 174.090 -0.124 0.000 1.262 26 c CA 1.251 57.554 56.329 -0.045 0.000 1.733 26 c CB -1.435 41.141 42.510 0.111 0.000 2.010 26 c HN 0.649 nan 8.230 nan 0.000 0.483 27 N N 0.879 119.598 118.700 0.033 0.000 2.069 27 N HA -0.162 4.617 4.740 0.064 0.000 0.191 27 N C 1.764 177.251 175.510 -0.038 0.000 1.031 27 N CA 1.490 54.590 53.050 0.084 0.000 0.852 27 N CB -0.546 38.000 38.487 0.099 0.000 1.018 27 N HN 0.672 nan 8.380 nan 0.000 0.423 28 Q N -0.427 119.299 119.800 -0.124 0.000 2.049 28 Q HA 0.080 4.459 4.340 0.064 0.000 0.198 28 Q C 1.981 177.826 176.000 -0.258 0.000 0.971 28 Q CA 0.915 56.618 55.803 -0.168 0.000 0.833 28 Q CB -0.014 28.619 28.738 -0.176 0.000 0.896 28 Q HN 0.286 nan 8.270 nan 0.000 0.434 29 M N -0.204 119.126 119.600 -0.452 0.000 2.156 29 M HA -0.062 4.456 4.480 0.064 0.000 0.264 29 M C 2.070 178.213 176.300 -0.261 0.000 1.067 29 M CA 1.207 56.176 55.300 -0.550 0.000 1.131 29 M CB -0.567 31.336 32.600 -1.162 0.000 1.368 29 M HN 0.313 nan 8.290 nan 0.000 0.416 30 M N -0.046 119.431 119.600 -0.204 0.000 2.149 30 M HA -0.192 4.327 4.480 0.064 0.000 0.261 30 M C 2.069 178.332 176.300 -0.061 0.000 1.064 30 M CA 1.478 56.693 55.300 -0.141 0.000 1.102 30 M CB -1.272 31.084 32.600 -0.407 0.000 1.369 30 M HN 0.295 nan 8.290 nan 0.000 0.408 31 K N 0.471 120.837 120.400 -0.056 0.000 2.062 31 K HA -0.104 4.255 4.320 0.064 0.000 0.205 31 K C 2.101 178.677 176.600 -0.040 0.000 1.051 31 K CA 1.763 58.037 56.287 -0.021 0.000 0.941 31 K CB 0.088 32.579 32.500 -0.014 0.000 0.719 31 K HN 0.371 nan 8.250 nan 0.000 0.440 32 S N 0.390 116.043 115.700 -0.079 0.000 2.428 32 S HA -0.006 4.503 4.470 0.064 0.000 0.230 32 S C 1.585 176.150 174.600 -0.059 0.000 1.014 32 S CA 0.357 58.511 58.200 -0.076 0.000 0.957 32 S CB -0.085 63.049 63.200 -0.110 0.000 0.784 32 S HN 0.212 nan 8.310 nan 0.000 0.499 33 R N 1.713 122.181 120.500 -0.053 0.000 2.335 33 R HA 0.261 4.640 4.340 0.064 0.000 0.223 33 R C -0.159 176.127 176.300 -0.023 0.000 0.940 33 R CA 0.010 56.095 56.100 -0.026 0.000 1.086 33 R CB -1.158 29.157 30.300 0.024 0.000 1.073 33 R HN 0.442 nan 8.270 nan 0.000 0.504 34 N N 0.291 118.981 118.700 -0.017 0.000 2.776 34 N HA -0.167 4.612 4.740 0.064 0.000 0.249 34 N C 0.159 175.669 175.510 -0.000 0.000 1.111 34 N CA 0.585 53.633 53.050 -0.003 0.000 0.711 34 N CB -1.577 36.907 38.487 -0.005 0.000 1.065 34 N HN 0.292 nan 8.380 nan 0.000 0.556 35 L N -0.291 120.931 121.223 -0.002 0.000 2.628 35 L HA 0.148 4.526 4.340 0.064 0.000 0.229 35 L C 1.492 178.396 176.870 0.056 0.000 1.137 35 L CA 1.021 55.859 54.840 -0.003 0.000 0.909 35 L CB 0.084 42.112 42.059 -0.052 0.000 1.137 35 L HN 0.275 nan 8.230 nan 0.000 0.470 36 T N -5.566 109.040 114.554 0.087 0.000 3.231 36 T HA 0.092 4.481 4.350 0.064 0.000 0.292 36 T C 1.296 176.123 174.700 0.211 0.000 1.001 36 T CA -0.421 61.780 62.100 0.168 0.000 0.920 36 T CB 0.435 69.415 68.868 0.188 0.000 1.140 36 T HN 0.059 nan 8.240 nan 0.000 0.525 37 K N 1.615 122.097 120.400 0.136 0.000 1.973 37 K HA -0.111 4.248 4.320 0.064 0.000 0.210 37 K C 0.927 177.640 176.600 0.187 0.000 1.045 37 K CA 2.210 58.582 56.287 0.141 0.000 0.937 37 K CB -0.070 32.471 32.500 0.068 0.000 0.721 37 K HN 0.268 nan 8.250 nan 0.000 0.438 38 D N -0.738 119.685 120.400 0.038 0.000 2.380 38 D HA 0.021 4.700 4.640 0.064 0.000 0.212 38 D C 0.107 176.096 176.300 -0.518 0.000 1.021 38 D CA 0.288 54.214 54.000 -0.123 0.000 0.884 38 D CB 0.488 41.236 40.800 -0.087 0.000 1.001 38 D HN 0.198 nan 8.370 nan 0.000 0.506 39 R N -0.738 119.556 120.500 -0.344 0.000 2.734 39 R HA 0.481 4.860 4.340 0.064 0.000 0.271 39 R C -1.464 174.820 176.300 -0.026 0.000 1.021 39 R CA -0.779 55.087 56.100 -0.390 0.000 0.893 39 R CB 0.418 30.575 30.300 -0.239 0.000 1.244 39 R HN -0.102 nan 8.270 nan 0.000 0.464 40 c N 1.905 120.549 118.600 0.074 0.000 2.555 40 c HA 0.243 4.852 4.570 0.064 0.000 0.385 40 c C 0.672 174.843 174.090 0.135 0.000 1.296 40 c CA -0.376 56.055 56.329 0.169 0.000 1.757 40 c CB -0.480 42.100 42.510 0.118 0.000 2.445 40 c HN 0.696 nan 8.230 nan 0.000 0.571 41 K N 4.781 125.284 120.400 0.172 0.000 2.416 41 K HA 0.095 4.453 4.320 0.064 0.000 0.283 41 K C -1.571 175.152 176.600 0.205 0.000 1.037 41 K CA -0.772 55.588 56.287 0.121 0.000 0.995 41 K CB 0.777 33.312 32.500 0.058 0.000 0.938 41 K HN 0.354 nan 8.250 nan 0.000 0.475 42 P HA -0.104 nan 4.420 nan 0.000 0.220 42 P C -0.437 176.978 177.300 0.190 0.000 1.152 42 P CA 0.518 63.701 63.100 0.139 0.000 0.812 42 P CB 0.149 31.888 31.700 0.065 0.000 0.792 43 V N -3.711 116.279 119.914 0.127 0.000 2.888 43 V HA 0.792 4.950 4.120 0.064 0.000 0.309 43 V C -1.197 174.897 176.094 0.001 0.000 1.114 43 V CA -1.094 61.258 62.300 0.087 0.000 0.940 43 V CB 2.068 33.930 31.823 0.065 0.000 1.021 43 V HN -0.099 nan 8.190 nan 0.000 0.426 44 N N 0.881 119.533 118.700 -0.079 0.000 2.598 44 N HA 0.708 5.487 4.740 0.064 0.000 0.263 44 N C -1.300 174.002 175.510 -0.346 0.000 1.254 44 N CA -0.169 52.736 53.050 -0.241 0.000 0.863 44 N CB 2.761 41.009 38.487 -0.397 0.000 1.586 44 N HN 0.942 nan 8.380 nan 0.000 0.491 45 T N 1.902 116.143 114.554 -0.522 0.000 2.841 45 T HA 0.562 4.951 4.350 0.064 0.000 0.283 45 T C -1.098 173.153 174.700 -0.748 0.000 1.000 45 T CA -0.205 61.530 62.100 -0.608 0.000 0.977 45 T CB 0.273 68.597 68.868 -0.907 0.000 0.979 45 T HN 0.249 nan 8.240 nan 0.000 0.446 46 F N 1.472 121.261 119.950 -0.269 0.000 2.450 46 F HA 0.653 5.226 4.527 0.077 0.000 0.332 46 F C 0.040 175.547 175.800 -0.489 0.000 1.093 46 F CA -0.988 56.837 58.000 -0.292 0.000 1.003 46 F CB 1.489 40.428 39.000 -0.103 0.000 1.151 46 F HN 0.170 nan 8.300 nan 0.000 0.474 47 V N 2.979 122.746 119.914 -0.246 0.000 2.495 47 V HA 0.262 4.420 4.120 0.064 0.000 0.298 47 V C 0.114 176.039 176.094 -0.282 0.000 1.031 47 V CA -0.690 61.458 62.300 -0.253 0.000 0.871 47 V CB 1.501 33.317 31.823 -0.012 0.000 0.988 47 V HN 0.763 nan 8.190 nan 0.000 0.432 48 H N 1.152 120.263 119.070 0.069 0.000 2.586 48 H HA 0.304 4.901 4.556 0.068 0.000 0.273 48 H C 0.518 175.870 175.328 0.040 0.000 0.997 48 H CA -0.215 55.858 56.048 0.041 0.000 1.177 48 H CB 0.673 30.432 29.762 -0.005 0.000 1.471 48 H HN 0.581 nan 8.280 nan 0.000 0.538 49 E N 1.497 121.770 120.200 0.121 0.000 2.369 49 E HA 0.090 4.478 4.350 0.064 0.000 0.255 49 E C 0.686 177.338 176.600 0.086 0.000 1.172 49 E CA -0.233 56.223 56.400 0.093 0.000 0.932 49 E CB 0.949 30.696 29.700 0.078 0.000 1.040 49 E HN 0.230 nan 8.360 nan 0.000 0.454 50 S N 0.193 115.934 115.700 0.068 0.000 2.579 50 S HA -0.015 4.493 4.470 0.064 0.000 0.275 50 S C 1.165 175.806 174.600 0.068 0.000 1.345 50 S CA -0.614 57.623 58.200 0.062 0.000 1.031 50 S CB 0.583 63.810 63.200 0.046 0.000 0.892 50 S HN 0.485 nan 8.310 nan 0.000 0.529 51 L N 2.619 123.883 121.223 0.068 0.000 2.042 51 L HA -0.011 4.368 4.340 0.064 0.000 0.210 51 L C 2.634 179.533 176.870 0.048 0.000 1.076 51 L CA 2.423 57.307 54.840 0.073 0.000 0.749 51 L CB -1.588 40.512 42.059 0.069 0.000 0.893 51 L HN 0.970 nan 8.230 nan 0.000 0.432 52 A N -0.877 121.964 122.820 0.035 0.000 1.908 52 A HA -0.255 4.103 4.320 0.064 0.000 0.218 52 A C 2.020 179.613 177.584 0.016 0.000 1.181 52 A CA 2.063 54.112 52.037 0.020 0.000 0.627 52 A CB -0.868 18.143 19.000 0.019 0.000 0.818 52 A HN 0.529 nan 8.150 nan 0.000 0.445 53 D N -0.605 119.812 120.400 0.028 0.000 2.144 53 D HA -0.066 4.612 4.640 0.064 0.000 0.200 53 D C 2.032 178.345 176.300 0.022 0.000 0.978 53 D CA 1.270 55.286 54.000 0.027 0.000 0.833 53 D CB -0.238 40.585 40.800 0.039 0.000 0.961 53 D HN 0.238 nan 8.370 nan 0.000 0.470 54 V N 0.690 120.628 119.914 0.040 0.000 2.379 54 V HA -0.191 3.967 4.120 0.064 0.000 0.245 54 V C 2.373 178.451 176.094 -0.026 0.000 1.044 54 V CA 1.327 63.656 62.300 0.047 0.000 1.036 54 V CB -0.466 31.438 31.823 0.135 0.000 0.664 54 V HN 0.171 nan 8.190 nan 0.000 0.453 55 Q N 0.122 119.901 119.800 -0.035 0.000 2.170 55 Q HA -0.164 4.214 4.340 0.064 0.000 0.203 55 Q C 2.344 178.277 176.000 -0.111 0.000 0.976 55 Q CA 1.618 57.364 55.803 -0.095 0.000 0.858 55 Q CB -0.413 28.288 28.738 -0.062 0.000 0.907 55 Q HN 0.669 nan 8.270 nan 0.000 0.433 56 A N 0.422 123.198 122.820 -0.072 0.000 2.070 56 A HA -0.113 4.245 4.320 0.064 0.000 0.220 56 A C 2.235 179.739 177.584 -0.133 0.000 1.159 56 A CA 0.934 52.924 52.037 -0.079 0.000 0.656 56 A CB -0.469 18.510 19.000 -0.036 0.000 0.800 56 A HN 0.216 nan 8.150 nan 0.000 0.453 57 V N -0.795 119.036 119.914 -0.140 0.000 2.568 57 V HA -0.326 3.833 4.120 0.064 0.000 0.253 57 V C 2.312 178.241 176.094 -0.276 0.000 1.072 57 V CA 1.854 64.049 62.300 -0.175 0.000 1.084 57 V CB -1.224 30.535 31.823 -0.107 0.000 0.676 57 V HN 0.720 nan 8.190 nan 0.000 0.469 58 c N -0.184 118.192 118.600 -0.373 0.000 2.443 58 c HA -0.021 4.588 4.570 0.064 0.000 0.290 58 c C 2.324 175.985 174.090 -0.714 0.000 1.476 58 c CA 0.885 56.789 56.329 -0.707 0.000 1.772 58 c CB -1.447 40.719 42.510 -0.573 0.000 1.714 58 c HN 0.541 nan 8.230 nan 0.000 0.562 59 S N -0.472 115.007 115.700 -0.368 0.000 2.602 59 S HA 0.128 4.636 4.470 0.064 0.000 0.240 59 S C 0.807 175.324 174.600 -0.138 0.000 0.992 59 S CA -0.136 57.945 58.200 -0.199 0.000 0.971 59 S CB 0.202 63.346 63.200 -0.093 0.000 0.855 59 S HN 0.693 nan 8.310 nan 0.000 0.481 60 Q N 1.247 120.909 119.800 -0.229 0.000 3.071 60 Q HA 0.358 4.737 4.340 0.064 0.000 0.204 60 Q C 0.048 175.985 176.000 -0.105 0.000 1.165 60 Q CA -0.676 54.833 55.803 -0.491 0.000 0.372 60 Q CB 0.313 28.455 28.738 -0.993 0.000 5.650 60 Q HN 0.039 nan 8.270 nan 0.000 0.309 61 K N 2.413 122.723 120.400 -0.151 0.000 2.310 61 K HA 0.078 4.437 4.320 0.064 0.000 0.290 61 K C -0.673 175.953 176.600 0.045 0.000 1.077 61 K CA 0.018 56.364 56.287 0.099 0.000 0.922 61 K CB 0.174 32.760 32.500 0.144 0.000 1.057 61 K HN 0.394 nan 8.250 nan 0.000 0.479 62 N N 3.858 122.555 118.700 -0.005 0.000 2.470 62 N HA 0.102 4.881 4.740 0.064 0.000 0.268 62 N C -0.697 174.674 175.510 -0.233 0.000 1.136 62 N CA -0.351 52.501 53.050 -0.330 0.000 0.961 62 N CB 0.798 39.144 38.487 -0.235 0.000 1.067 62 N HN 0.363 nan 8.380 nan 0.000 0.468 63 V N 0.286 120.019 119.914 -0.302 0.000 3.130 63 V HA 0.803 4.962 4.120 0.064 0.000 0.310 63 V C -0.125 175.857 176.094 -0.187 0.000 1.158 63 V CA -1.189 61.000 62.300 -0.185 0.000 1.029 63 V CB 0.932 32.673 31.823 -0.137 0.000 1.057 63 V HN 0.715 nan 8.190 nan 0.000 0.436 64 A N 0.772 123.517 122.820 -0.125 0.000 2.445 64 A HA 0.563 4.922 4.320 0.064 0.000 0.242 64 A C 0.472 177.994 177.584 -0.104 0.000 1.075 64 A CA 0.010 51.983 52.037 -0.106 0.000 0.777 64 A CB -0.161 18.795 19.000 -0.073 0.000 1.013 64 A HN 1.230 nan 8.150 nan 0.000 0.493 65 c N 0.965 119.510 118.600 -0.093 0.000 2.500 65 c HA 0.251 4.860 4.570 0.064 0.000 0.367 65 c C 1.998 176.049 174.090 -0.064 0.000 1.283 65 c CA -0.530 55.751 56.329 -0.081 0.000 2.456 65 c CB 0.430 42.898 42.510 -0.070 0.000 2.457 65 c HN 1.030 nan 8.230 nan 0.000 0.632 66 K N 1.424 121.789 120.400 -0.059 0.000 2.209 66 K HA -0.142 4.217 4.320 0.064 0.000 0.204 66 K C 1.367 177.942 176.600 -0.041 0.000 1.048 66 K CA 1.627 57.887 56.287 -0.045 0.000 0.940 66 K CB -0.140 32.338 32.500 -0.036 0.000 0.729 66 K HN 0.740 nan 8.250 nan 0.000 0.451 67 N N -0.402 118.269 118.700 -0.048 0.000 2.383 67 N HA 0.002 4.780 4.740 0.064 0.000 0.192 67 N C 0.937 176.424 175.510 -0.038 0.000 1.141 67 N CA 0.915 53.938 53.050 -0.044 0.000 0.851 67 N CB 0.563 39.016 38.487 -0.055 0.000 0.976 67 N HN 0.216 nan 8.380 nan 0.000 0.465 68 G N -0.614 108.161 108.800 -0.040 0.000 2.199 68 G HA2 -0.318 3.681 3.960 0.064 0.000 0.254 68 G HA3 -0.318 3.681 3.960 0.064 0.000 0.254 68 G C -0.144 174.734 174.900 -0.037 0.000 0.982 68 G CA 0.222 45.300 45.100 -0.037 0.000 0.632 68 G HN 0.515 nan 8.290 nan 0.000 0.529 69 Q N 0.124 119.901 119.800 -0.038 0.000 2.474 69 Q HA 0.437 4.816 4.340 0.064 0.000 0.256 69 Q C 1.565 177.537 176.000 -0.048 0.000 1.048 69 Q CA 0.884 56.667 55.803 -0.032 0.000 0.922 69 Q CB 0.460 29.184 28.738 -0.023 0.000 1.288 69 Q HN 0.511 nan 8.270 nan 0.000 0.484 70 T N -2.717 111.811 114.554 -0.043 0.000 3.134 70 T HA 0.040 4.429 4.350 0.064 0.000 0.260 70 T C 0.431 175.069 174.700 -0.103 0.000 1.027 70 T CA -0.347 61.708 62.100 -0.075 0.000 0.913 70 T CB -0.070 68.764 68.868 -0.056 0.000 1.046 70 T HN 0.612 nan 8.240 nan 0.000 0.553 71 N N 0.681 119.348 118.700 -0.054 0.000 2.378 71 N HA 0.149 4.928 4.740 0.064 0.000 0.243 71 N C -0.412 175.056 175.510 -0.070 0.000 1.137 71 N CA -0.445 52.611 53.050 0.010 0.000 0.862 71 N CB -0.802 37.768 38.487 0.138 0.000 1.116 71 N HN 0.291 nan 8.380 nan 0.000 0.499 72 c N 0.528 118.970 118.600 -0.264 0.000 2.365 72 c HA 0.581 5.189 4.570 0.064 0.000 0.349 72 c C -0.621 173.127 174.090 -0.571 0.000 1.191 72 c CA -0.387 55.793 56.329 -0.249 0.000 2.114 72 c CB -0.226 42.183 42.510 -0.168 0.000 2.367 72 c HN 0.422 nan 8.230 nan 0.000 0.530 73 Y N 0.663 120.895 120.300 -0.114 0.000 2.457 73 Y HA 0.468 5.056 4.550 0.063 0.000 0.343 73 Y C -0.041 175.777 175.900 -0.137 0.000 0.994 73 Y CA -0.458 57.571 58.100 -0.117 0.000 1.031 73 Y CB 1.192 39.574 38.460 -0.131 0.000 1.246 73 Y HN 0.612 nan 8.280 nan 0.000 0.449 74 Q N 2.023 121.819 119.800 -0.006 0.000 2.256 74 Q HA 0.501 4.880 4.340 0.064 0.000 0.257 74 Q C -0.507 175.472 176.000 -0.036 0.000 0.936 74 Q CA -0.859 54.926 55.803 -0.029 0.000 0.903 74 Q CB 1.267 29.979 28.738 -0.043 0.000 1.263 74 Q HN 0.807 nan 8.270 nan 0.000 0.440 75 S N 3.050 118.760 115.700 0.017 0.000 2.560 75 S HA 0.033 4.541 4.470 0.064 0.000 0.284 75 S C 0.387 175.099 174.600 0.187 0.000 1.327 75 S CA -0.321 57.898 58.200 0.031 0.000 1.055 75 S CB 0.345 63.595 63.200 0.083 0.000 0.868 75 S HN 0.656 nan 8.310 nan 0.000 0.506 76 Y N 2.084 122.474 120.300 0.149 0.000 2.263 76 Y HA 0.089 4.677 4.550 0.065 0.000 0.292 76 Y C 1.670 177.716 175.900 0.244 0.000 1.130 76 Y CA 0.129 58.322 58.100 0.155 0.000 1.179 76 Y CB -0.794 37.720 38.460 0.091 0.000 0.998 76 Y HN 0.578 nan 8.280 nan 0.000 0.532 77 S N -0.294 115.594 115.700 0.312 0.000 2.654 77 S HA 0.341 4.850 4.470 0.064 0.000 0.283 77 S C 0.305 174.842 174.600 -0.107 0.000 1.180 77 S CA -0.687 57.588 58.200 0.125 0.000 1.021 77 S CB 1.207 64.459 63.200 0.087 0.000 1.018 77 S HN 0.320 nan 8.310 nan 0.000 0.532 78 T N 0.211 114.583 114.554 -0.303 0.000 2.899 78 T HA 0.577 4.966 4.350 0.064 0.000 0.295 78 T C -0.204 174.430 174.700 -0.110 0.000 1.033 78 T CA -0.453 61.438 62.100 -0.349 0.000 1.084 78 T CB 0.052 68.734 68.868 -0.310 0.000 0.979 78 T HN 0.476 nan 8.240 nan 0.000 0.532 79 M N 1.641 121.207 119.600 -0.057 0.000 2.572 79 M HA 0.364 4.883 4.480 0.064 0.000 0.299 79 M C 0.083 176.402 176.300 0.031 0.000 1.205 79 M CA -0.910 54.397 55.300 0.011 0.000 0.876 79 M CB 2.633 35.260 32.600 0.045 0.000 1.728 79 M HN 0.763 nan 8.290 nan 0.000 0.458 80 S N 3.260 118.995 115.700 0.058 0.000 2.465 80 S HA 0.520 5.029 4.470 0.064 0.000 0.280 80 S C -0.615 174.055 174.600 0.115 0.000 1.232 80 S CA -0.549 57.709 58.200 0.097 0.000 1.066 80 S CB -0.429 62.845 63.200 0.124 0.000 0.929 80 S HN 0.537 nan 8.310 nan 0.000 0.494 81 I N 1.921 122.550 120.570 0.098 0.000 3.042 81 I HA 0.730 4.939 4.170 0.064 0.000 0.310 81 I C -0.791 175.374 176.117 0.081 0.000 1.117 81 I CA -0.779 60.524 61.300 0.006 0.000 1.003 81 I CB 2.492 40.493 38.000 0.001 0.000 1.228 81 I HN 0.314 nan 8.210 nan 0.000 0.443 82 T N 1.900 116.485 114.554 0.051 0.000 2.840 82 T HA 0.261 4.649 4.350 0.064 0.000 0.287 82 T C -1.095 173.670 174.700 0.107 0.000 0.991 82 T CA -0.304 61.881 62.100 0.142 0.000 0.964 82 T CB 1.009 70.021 68.868 0.241 0.000 0.954 82 T HN 0.684 nan 8.240 nan 0.000 0.438 83 D N 2.249 122.698 120.400 0.082 0.000 2.225 83 D HA 0.282 4.961 4.640 0.064 0.000 0.248 83 D C -0.670 175.696 176.300 0.109 0.000 1.096 83 D CA -0.324 53.710 54.000 0.057 0.000 0.863 83 D CB 0.923 41.755 40.800 0.054 0.000 1.156 83 D HN 0.468 nan 8.370 nan 0.000 0.450 84 c N 4.627 123.279 118.600 0.088 0.000 2.345 84 c HA 0.593 5.202 4.570 0.064 0.000 0.323 84 c C 0.234 174.431 174.090 0.179 0.000 1.276 84 c CA -0.837 55.570 56.329 0.130 0.000 1.543 84 c CB 0.527 43.049 42.510 0.020 0.000 2.211 84 c HN 0.608 nan 8.230 nan 0.000 0.493 85 R N 2.022 122.686 120.500 0.273 0.000 2.574 85 R HA 0.314 4.693 4.340 0.064 0.000 0.288 85 R C -0.463 175.981 176.300 0.240 0.000 1.004 85 R CA -0.348 55.899 56.100 0.245 0.000 0.895 85 R CB 1.132 31.508 30.300 0.128 0.000 1.191 85 R HN 0.847 nan 8.270 nan 0.000 0.444 86 E N 1.712 121.978 120.200 0.110 0.000 2.442 86 E HA -0.037 4.352 4.350 0.064 0.000 0.262 86 E C -0.087 176.452 176.600 -0.103 0.000 1.004 86 E CA 0.591 56.857 56.400 -0.223 0.000 0.928 86 E CB 0.803 30.371 29.700 -0.221 0.000 0.937 86 E HN 0.639 nan 8.360 nan 0.000 0.446 87 T N -0.077 114.394 114.554 -0.139 0.000 2.788 87 T HA 0.216 4.604 4.350 0.064 0.000 0.287 87 T C 1.259 175.924 174.700 -0.058 0.000 1.007 87 T CA -0.357 61.705 62.100 -0.064 0.000 1.005 87 T CB 1.428 70.265 68.868 -0.051 0.000 1.012 87 T HN 0.475 nan 8.240 nan 0.000 0.530 88 G N -0.146 108.636 108.800 -0.031 0.000 2.534 88 G HA2 -0.071 3.928 3.960 0.064 0.000 0.217 88 G HA3 -0.071 3.928 3.960 0.064 0.000 0.217 88 G C 1.550 176.434 174.900 -0.027 0.000 1.128 88 G CA 0.672 45.758 45.100 -0.023 0.000 0.784 88 G HN 0.955 nan 8.290 nan 0.000 0.542 89 S N -0.710 114.970 115.700 -0.033 0.000 2.524 89 S HA 0.242 4.751 4.470 0.064 0.000 0.215 89 S C 1.164 175.740 174.600 -0.040 0.000 0.986 89 S CA 0.550 58.733 58.200 -0.029 0.000 0.911 89 S CB -0.021 63.165 63.200 -0.023 0.000 0.805 89 S HN 0.167 nan 8.310 nan 0.000 0.501 90 S N 1.770 117.430 115.700 -0.067 0.000 2.546 90 S HA 0.284 4.792 4.470 0.064 0.000 0.290 90 S C -0.460 174.111 174.600 -0.049 0.000 1.290 90 S CA -0.089 58.058 58.200 -0.088 0.000 1.069 90 S CB 0.121 63.212 63.200 -0.180 0.000 0.846 90 S HN 0.591 nan 8.310 nan 0.000 0.495 91 K N 3.434 123.818 120.400 -0.026 0.000 2.513 91 K HA 0.220 4.578 4.320 0.064 0.000 0.251 91 K C -1.472 175.158 176.600 0.050 0.000 0.939 91 K CA -0.804 55.495 56.287 0.019 0.000 0.793 91 K CB 1.175 33.683 32.500 0.013 0.000 1.241 91 K HN 0.722 nan 8.250 nan 0.000 0.431 92 Y N 5.223 125.506 120.300 -0.028 0.000 2.597 92 Y HA 0.078 4.667 4.550 0.064 0.000 0.336 92 Y C -1.440 174.454 175.900 -0.009 0.000 1.216 92 Y CA -0.659 57.433 58.100 -0.013 0.000 1.463 92 Y CB 0.855 39.312 38.460 -0.005 0.000 1.303 92 Y HN 0.531 nan 8.280 nan 0.000 0.576 93 P HA 0.111 nan 4.420 nan 0.000 0.257 93 P C -0.943 176.157 177.300 -0.334 0.000 1.281 93 P CA 0.375 62.886 63.100 -0.982 0.000 0.826 93 P CB 0.128 31.248 31.700 -0.966 0.000 1.237 94 N N 0.192 118.789 118.700 -0.171 0.000 3.083 94 N HA 0.120 4.898 4.740 0.064 0.000 0.260 94 N C -0.565 174.919 175.510 -0.043 0.000 1.163 94 N CA -0.166 52.835 53.050 -0.083 0.000 1.060 94 N CB -0.437 38.009 38.487 -0.068 0.000 1.345 94 N HN 0.091 nan 8.380 nan 0.000 0.515 95 c N 1.553 120.151 118.600 -0.005 0.000 2.629 95 c HA 0.589 5.198 4.570 0.064 0.000 0.410 95 c C 0.964 175.008 174.090 -0.076 0.000 1.339 95 c CA -0.782 55.530 56.329 -0.027 0.000 1.810 95 c CB -1.385 41.208 42.510 0.139 0.000 2.549 95 c HN 0.593 nan 8.230 nan 0.000 0.589 96 A N 3.601 126.256 122.820 -0.275 0.000 2.371 96 A HA 0.837 5.195 4.320 0.064 0.000 0.311 96 A C -1.376 175.961 177.584 -0.412 0.000 1.068 96 A CA -0.378 51.548 52.037 -0.186 0.000 0.744 96 A CB 0.757 19.702 19.000 -0.091 0.000 1.239 96 A HN 0.797 nan 8.150 nan 0.000 0.435 97 Y N 0.538 120.859 120.300 0.035 0.000 2.512 97 Y HA 0.536 5.121 4.550 0.058 0.000 0.348 97 Y C 0.246 176.177 175.900 0.051 0.000 0.990 97 Y CA -0.661 57.467 58.100 0.047 0.000 1.033 97 Y CB 2.247 40.743 38.460 0.061 0.000 1.259 97 Y HN 0.700 nan 8.280 nan 0.000 0.461 98 K N 1.155 121.678 120.400 0.204 0.000 2.172 98 K HA 0.464 4.822 4.320 0.064 0.000 0.276 98 K C -0.983 175.723 176.600 0.175 0.000 1.013 98 K CA -0.307 56.069 56.287 0.150 0.000 0.913 98 K CB 0.819 33.378 32.500 0.099 0.000 1.055 98 K HN 0.710 nan 8.250 nan 0.000 0.461 99 T N 2.875 117.520 114.554 0.151 0.000 2.767 99 T HA 0.250 4.639 4.350 0.064 0.000 0.284 99 T C -0.892 173.870 174.700 0.103 0.000 0.973 99 T CA -0.340 61.853 62.100 0.155 0.000 0.996 99 T CB 1.303 70.272 68.868 0.169 0.000 0.927 99 T HN 0.507 nan 8.240 nan 0.000 0.456 100 T N 4.517 119.129 114.554 0.097 0.000 2.890 100 T HA 0.316 4.705 4.350 0.064 0.000 0.295 100 T C -0.245 174.488 174.700 0.055 0.000 0.993 100 T CA -0.746 61.393 62.100 0.065 0.000 0.979 100 T CB 1.220 70.126 68.868 0.065 0.000 0.967 100 T HN 0.493 nan 8.240 nan 0.000 0.441 101 Q N 1.642 121.459 119.800 0.029 0.000 2.293 101 Q HA 0.746 5.124 4.340 0.064 0.000 0.251 101 Q C -0.320 175.698 176.000 0.030 0.000 0.930 101 Q CA -0.597 55.218 55.803 0.021 0.000 0.893 101 Q CB 1.438 30.164 28.738 -0.020 0.000 1.215 101 Q HN 0.804 nan 8.270 nan 0.000 0.425 102 A N 2.717 125.562 122.820 0.041 0.000 2.602 102 A HA 0.560 4.918 4.320 0.064 0.000 0.290 102 A C -1.467 176.140 177.584 0.038 0.000 1.114 102 A CA -0.904 51.156 52.037 0.038 0.000 0.683 102 A CB 1.566 20.594 19.000 0.046 0.000 1.281 102 A HN 0.719 nan 8.150 nan 0.000 0.416 103 N N 1.276 119.991 118.700 0.024 0.000 2.524 103 N HA 0.438 5.217 4.740 0.064 0.000 0.261 103 N C -1.297 174.207 175.510 -0.011 0.000 0.998 103 N CA -0.141 52.913 53.050 0.007 0.000 0.915 103 N CB 1.477 39.961 38.487 -0.005 0.000 1.187 103 N HN 0.566 nan 8.380 nan 0.000 0.507 104 K N 0.543 120.937 120.400 -0.010 0.000 2.509 104 K HA 0.379 4.737 4.320 0.064 0.000 0.266 104 K C -0.688 175.887 176.600 -0.041 0.000 0.987 104 K CA -0.778 55.506 56.287 -0.005 0.000 0.868 104 K CB 2.164 34.710 32.500 0.077 0.000 1.421 104 K HN 0.387 nan 8.250 nan 0.000 0.444 105 H N 1.600 120.705 119.070 0.058 0.000 2.707 105 H HA 0.180 4.770 4.556 0.056 0.000 0.359 105 H C 0.143 175.494 175.328 0.039 0.000 1.113 105 H CA 0.249 56.326 56.048 0.048 0.000 1.422 105 H CB 0.602 30.387 29.762 0.037 0.000 1.443 105 H HN 0.473 nan 8.280 nan 0.000 0.591 106 I N 0.000 120.649 120.570 0.130 0.000 2.648 106 I HA 0.532 4.740 4.170 0.064 0.000 0.304 106 I C -0.597 175.455 176.117 -0.109 0.000 1.009 106 I CA -0.993 60.312 61.300 0.008 0.000 1.114 106 I CB 1.764 39.821 38.000 0.096 0.000 1.293 106 I HN 0.315 nan 8.210 nan 0.000 0.449 107 I N 5.743 126.123 120.570 -0.316 0.000 2.418 107 I HA 0.521 4.729 4.170 0.064 0.000 0.287 107 I C -0.446 175.434 176.117 -0.395 0.000 1.008 107 I CA -0.916 60.224 61.300 -0.268 0.000 1.104 107 I CB 1.976 39.848 38.000 -0.213 0.000 1.264 107 I HN 0.567 nan 8.210 nan 0.000 0.438 108 V N 2.607 122.389 119.914 -0.219 0.000 2.914 108 V HA 0.933 5.091 4.120 0.064 0.000 0.314 108 V C -0.160 175.882 176.094 -0.087 0.000 1.084 108 V CA -0.776 61.415 62.300 -0.181 0.000 0.963 108 V CB 1.739 33.457 31.823 -0.176 0.000 1.025 108 V HN 0.744 nan 8.190 nan 0.000 0.432 109 A N 1.723 124.510 122.820 -0.054 0.000 2.309 109 A HA 0.770 5.128 4.320 0.064 0.000 0.298 109 A C -0.099 177.415 177.584 -0.117 0.000 1.165 109 A CA -0.317 51.715 52.037 -0.009 0.000 0.821 109 A CB 0.463 19.522 19.000 0.098 0.000 1.102 109 A HN 1.174 nan 8.150 nan 0.000 0.500 110 c N 1.403 119.917 118.600 -0.144 0.000 2.493 110 c HA 0.888 5.497 4.570 0.064 0.000 0.326 110 c C -0.074 173.745 174.090 -0.452 0.000 1.200 110 c CA -0.386 55.648 56.329 -0.493 0.000 1.739 110 c CB 0.859 42.798 42.510 -0.951 0.000 2.300 110 c HN 1.014 nan 8.230 nan 0.000 0.500 111 E N 1.090 121.030 120.200 -0.433 0.000 2.401 111 E HA 0.586 4.975 4.350 0.064 0.000 0.280 111 E C -0.318 176.291 176.600 0.016 0.000 1.039 111 E CA -0.053 56.307 56.400 -0.065 0.000 0.814 111 E CB 1.407 31.111 29.700 0.007 0.000 1.275 111 E HN 1.644 nan 8.360 nan 0.000 0.448 112 G N 1.471 110.373 108.800 0.170 0.000 2.728 112 G HA2 -0.118 3.880 3.960 0.064 0.000 0.294 112 G HA3 -0.118 3.880 3.960 0.064 0.000 0.294 112 G C -1.127 173.860 174.900 0.145 0.000 1.342 112 G CA -0.268 44.901 45.100 0.114 0.000 0.866 112 G HN 0.793 nan 8.290 nan 0.000 0.534 113 N N 1.277 120.023 118.700 0.075 0.000 2.540 113 N HA 0.628 5.406 4.740 0.064 0.000 0.275 113 N C -1.497 174.033 175.510 0.034 0.000 1.053 113 N CA -1.019 52.066 53.050 0.058 0.000 0.876 113 N CB 1.135 39.642 38.487 0.034 0.000 1.284 113 N HN 0.725 nan 8.380 nan 0.000 0.518 114 P HA 0.137 nan 4.420 nan 0.000 0.274 114 P C -1.099 176.246 177.300 0.075 0.000 1.237 114 P CA -0.202 62.924 63.100 0.045 0.000 0.793 114 P CB 0.577 32.288 31.700 0.018 0.000 0.977 115 Y N 2.425 122.683 120.300 -0.070 0.000 2.556 115 Y HA 0.379 4.970 4.550 0.068 0.000 0.352 115 Y C -0.025 175.797 175.900 -0.129 0.000 1.006 115 Y CA -0.381 57.665 58.100 -0.091 0.000 1.277 115 Y CB -0.124 38.279 38.460 -0.095 0.000 1.136 115 Y HN 0.265 nan 8.280 nan 0.000 0.523 116 V N 3.789 123.513 119.914 -0.317 0.000 3.160 116 V HA 0.756 4.915 4.120 0.064 0.000 0.310 116 V C -2.976 172.840 176.094 -0.463 0.000 1.181 116 V CA -3.338 58.763 62.300 -0.331 0.000 1.047 116 V CB 1.943 33.649 31.823 -0.195 0.000 1.068 116 V HN 0.463 nan 8.190 nan 0.000 0.441 117 P HA 0.282 nan 4.420 nan 0.000 0.267 117 P C 0.487 177.300 177.300 -0.811 0.000 1.205 117 P CA 0.342 62.956 63.100 -0.811 0.000 0.765 117 P CB 0.984 31.909 31.700 -1.293 0.000 0.828 118 V N -0.293 119.288 119.914 -0.555 0.000 3.548 118 V HA 0.337 4.496 4.120 0.064 0.000 0.279 118 V C 0.158 175.956 176.094 -0.493 0.000 1.446 118 V CA 0.545 62.590 62.300 -0.425 0.000 1.023 118 V CB -0.471 31.123 31.823 -0.382 0.000 0.820 118 V HN 0.459 nan 8.190 nan 0.000 0.438 119 H N -0.331 118.808 119.070 0.114 0.000 2.996 119 H HA 0.476 5.069 4.556 0.061 0.000 0.368 119 H C -1.905 173.587 175.328 0.274 0.000 1.185 119 H CA -0.764 55.447 56.048 0.271 0.000 1.160 119 H CB 2.501 32.336 29.762 0.121 0.000 1.820 119 H HN 0.242 nan 8.280 nan 0.000 0.547 120 F N 2.913 122.997 119.950 0.223 0.000 2.391 120 F HA 0.106 4.637 4.527 0.007 0.000 0.359 120 F C 1.216 177.011 175.800 -0.009 0.000 1.122 120 F CA -0.108 57.870 58.000 -0.036 0.000 1.120 120 F CB 0.496 39.093 39.000 -0.672 0.000 1.142 120 F HN 0.571 nan 8.300 nan 0.000 0.483 121 D N 3.918 124.088 120.400 -0.383 0.000 2.214 121 D HA 0.206 4.885 4.640 0.064 0.000 0.217 121 D C -0.081 176.104 176.300 -0.193 0.000 0.973 121 D CA 1.057 54.935 54.000 -0.204 0.000 0.880 121 D CB 0.582 41.270 40.800 -0.186 0.000 1.031 121 D HN 0.557 nan 8.370 nan 0.000 0.468 122 A N -0.388 122.179 122.820 -0.422 0.000 2.566 122 A HA 0.475 4.834 4.320 0.064 0.000 0.290 122 A C -1.104 176.391 177.584 -0.148 0.000 1.071 122 A CA -0.224 51.736 52.037 -0.128 0.000 0.658 122 A CB 1.089 20.053 19.000 -0.059 0.000 1.285 122 A HN 0.163 nan 8.150 nan 0.000 0.427 123 S N -0.375 115.397 115.700 0.121 0.000 2.537 123 S HA 0.892 5.401 4.470 0.064 0.000 0.301 123 S C -0.057 174.600 174.600 0.095 0.000 1.092 123 S CA 0.062 58.345 58.200 0.138 0.000 1.048 123 S CB 1.176 64.525 63.200 0.247 0.000 1.053 123 S HN 2.228 nan 8.310 nan 0.000 0.501 124 V N 0.000 119.979 119.914 0.108 0.000 2.409 124 V HA 0.000 4.159 4.120 0.064 0.000 0.244 124 V CA 0.000 62.360 62.300 0.100 0.000 1.235 124 V CB 0.000 31.852 31.823 0.048 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556