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 2w5m_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 0.000 176.610 176.600 0.016 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 0.012 0.000 1.064 2 E N 2.342 122.552 120.200 0.017 0.000 2.366 2 E HA 0.043 4.432 4.350 0.065 0.000 0.266 2 E C -0.204 176.413 176.600 0.029 0.000 1.015 2 E CA 0.016 56.429 56.400 0.022 0.000 0.906 2 E CB 0.677 30.390 29.700 0.021 0.000 0.979 2 E HN 0.528 nan 8.360 nan 0.000 0.443 3 T N 1.350 115.924 114.554 0.033 0.000 2.868 3 T HA 0.327 4.716 4.350 0.065 0.000 0.292 3 T C 1.205 175.936 174.700 0.053 0.000 1.028 3 T CA -0.202 61.920 62.100 0.038 0.000 1.059 3 T CB 1.630 70.519 68.868 0.035 0.000 0.991 3 T HN 0.481 nan 8.240 nan 0.000 0.531 4 A N 1.478 124.330 122.820 0.055 0.000 1.933 4 A HA 0.181 4.540 4.320 0.065 0.000 0.218 4 A C 2.633 180.282 177.584 0.109 0.000 1.175 4 A CA 1.718 53.803 52.037 0.079 0.000 0.628 4 A CB -1.494 17.544 19.000 0.064 0.000 0.814 4 A HN 1.245 nan 8.150 nan 0.000 0.444 5 A N -0.186 122.678 122.820 0.074 0.000 1.902 5 A HA 0.176 4.535 4.320 0.065 0.000 0.217 5 A C 2.464 180.134 177.584 0.143 0.000 1.181 5 A CA 1.992 54.079 52.037 0.083 0.000 0.623 5 A CB -0.892 18.127 19.000 0.031 0.000 0.818 5 A HN 1.033 nan 8.150 nan 0.000 0.443 6 A N -0.334 122.547 122.820 0.101 0.000 1.968 6 A HA -0.087 4.272 4.320 0.065 0.000 0.217 6 A C 2.097 179.737 177.584 0.094 0.000 1.169 6 A CA 1.782 53.875 52.037 0.092 0.000 0.638 6 A CB -0.377 18.657 19.000 0.056 0.000 0.812 6 A HN 0.563 nan 8.150 nan 0.000 0.446 7 K N -1.321 119.138 120.400 0.098 0.000 2.097 7 K HA -0.135 4.224 4.320 0.065 0.000 0.205 7 K C 1.756 178.407 176.600 0.085 0.000 1.050 7 K CA 1.473 57.800 56.287 0.067 0.000 0.938 7 K CB -0.326 32.215 32.500 0.068 0.000 0.718 7 K HN 0.396 nan 8.250 nan 0.000 0.442 8 F N 2.225 122.207 119.950 0.054 0.000 2.134 8 F HA -0.149 4.412 4.527 0.056 0.000 0.299 8 F C 1.834 177.683 175.800 0.082 0.000 1.097 8 F CA 1.658 59.734 58.000 0.128 0.000 1.264 8 F CB 0.061 39.146 39.000 0.142 0.000 1.001 8 F HN 0.126 nan 8.300 nan 0.000 0.479 9 E N -0.043 120.280 120.200 0.205 0.000 2.077 9 E HA -0.259 4.130 4.350 0.065 0.000 0.193 9 E C 2.325 178.909 176.600 -0.026 0.000 0.989 9 E CA 1.185 57.646 56.400 0.102 0.000 0.800 9 E CB -0.284 29.500 29.700 0.139 0.000 0.746 9 E HN 0.408 nan 8.360 nan 0.000 0.452 10 R N 1.035 121.513 120.500 -0.036 0.000 2.073 10 R HA -0.169 4.210 4.340 0.065 0.000 0.234 10 R C 2.229 178.445 176.300 -0.140 0.000 1.134 10 R CA 1.635 57.701 56.100 -0.058 0.000 0.952 10 R CB 0.034 30.307 30.300 -0.046 0.000 0.850 10 R HN 0.174 nan 8.270 nan 0.000 0.433 11 Q N -1.395 118.201 119.800 -0.341 0.000 2.172 11 Q HA -0.110 4.269 4.340 0.065 0.000 0.200 11 Q C 1.111 176.524 176.000 -0.978 0.000 0.964 11 Q CA 0.959 56.346 55.803 -0.692 0.000 0.855 11 Q CB 0.303 28.396 28.738 -1.074 0.000 0.918 11 Q HN 0.595 nan 8.270 nan 0.000 0.444 12 H N -2.115 116.633 119.070 -0.536 0.000 3.241 12 H HA 0.256 4.856 4.556 0.072 0.000 0.260 12 H C 0.069 175.187 175.328 -0.351 0.000 1.084 12 H CA 0.033 55.658 56.048 -0.704 0.000 1.203 12 H CB 0.902 29.954 29.762 -1.183 0.000 1.524 12 H HN 0.081 nan 8.280 nan 0.000 0.521 13 M N 1.461 121.025 119.600 -0.061 0.000 2.149 13 M HA 0.209 4.728 4.480 0.065 0.000 0.342 13 M C -0.607 175.767 176.300 0.122 0.000 1.068 13 M CA -0.323 55.006 55.300 0.048 0.000 0.991 13 M CB 1.465 34.110 32.600 0.075 0.000 1.596 13 M HN -0.011 nan 8.290 nan 0.000 0.439 14 D N 1.146 121.621 120.400 0.126 0.000 2.517 14 D HA 0.293 4.972 4.640 0.065 0.000 0.263 14 D C 0.084 176.514 176.300 0.218 0.000 1.233 14 D CA -0.024 54.068 54.000 0.152 0.000 0.849 14 D CB 0.764 41.659 40.800 0.159 0.000 1.261 14 D HN 0.407 nan 8.370 nan 0.000 0.516 15 S N 0.480 116.264 115.700 0.139 0.000 2.595 15 S HA -0.013 4.496 4.470 0.065 0.000 0.235 15 S C 1.865 176.524 174.600 0.098 0.000 0.974 15 S CA 0.930 59.205 58.200 0.124 0.000 0.942 15 S CB -0.010 63.242 63.200 0.087 0.000 0.766 15 S HN 0.599 nan 8.310 nan 0.000 0.536 16 S N 0.601 116.355 115.700 0.090 0.000 2.679 16 S HA 0.561 5.070 4.470 0.065 0.000 0.233 16 S C 0.578 175.190 174.600 0.020 0.000 0.951 16 S CA 0.544 58.770 58.200 0.045 0.000 0.973 16 S CB -0.438 62.778 63.200 0.026 0.000 0.778 16 S HN 0.546 nan 8.310 nan 0.000 0.477 17 T N -2.061 112.496 114.554 0.005 0.000 2.893 17 T HA 0.718 5.107 4.350 0.065 0.000 0.337 17 T C 0.775 175.374 174.700 -0.167 0.000 1.587 17 T CA 0.285 62.322 62.100 -0.105 0.000 1.066 17 T CB -0.155 68.608 68.868 -0.175 0.000 1.414 17 T HN 0.368 nan 8.240 nan 0.000 0.488 18 S N -0.375 115.226 115.700 -0.166 0.000 2.436 18 S HA 0.670 5.180 4.470 0.065 0.000 0.228 18 S C 1.169 175.632 174.600 -0.229 0.000 1.014 18 S CA 1.923 60.047 58.200 -0.126 0.000 0.950 18 S CB -0.025 63.129 63.200 -0.077 0.000 0.784 18 S HN 2.209 nan 8.310 nan 0.000 0.504 19 A N -1.023 121.539 122.820 -0.430 0.000 2.586 19 A HA 0.754 5.113 4.320 0.065 0.000 0.290 19 A C -0.461 176.747 177.584 -0.628 0.000 1.086 19 A CA -0.216 51.529 52.037 -0.485 0.000 0.665 19 A CB -0.139 18.733 19.000 -0.213 0.000 1.279 19 A HN 1.408 nan 8.150 nan 0.000 0.423 20 A N 0.371 122.837 122.820 -0.591 0.000 2.566 20 A HA 0.493 4.852 4.320 0.065 0.000 0.245 20 A C 1.425 178.818 177.584 -0.318 0.000 1.056 20 A CA 1.005 52.621 52.037 -0.701 0.000 0.757 20 A CB -0.679 17.990 19.000 -0.553 0.000 0.979 20 A HN 2.303 nan 8.150 nan 0.000 0.508 21 S N 1.514 117.119 115.700 -0.158 0.000 2.387 21 S HA 0.393 4.902 4.470 0.065 0.000 0.226 21 S C 1.193 175.792 174.600 -0.001 0.000 1.026 21 S CA 1.918 60.099 58.200 -0.032 0.000 0.972 21 S CB -0.258 62.968 63.200 0.045 0.000 0.814 21 S HN 2.020 nan 8.310 nan 0.000 0.477 22 S N -1.056 114.674 115.700 0.050 0.000 2.625 22 S HA 0.648 5.157 4.470 0.065 0.000 0.271 22 S C 0.702 175.347 174.600 0.074 0.000 1.161 22 S CA 0.264 58.493 58.200 0.048 0.000 0.820 22 S CB 0.095 63.323 63.200 0.047 0.000 1.137 22 S HN 0.027 nan 8.310 nan 0.000 0.470 23 S N 0.329 116.063 115.700 0.055 0.000 2.440 23 S HA -0.091 4.419 4.470 0.065 0.000 0.238 23 S C 1.460 176.114 174.600 0.091 0.000 1.010 23 S CA 1.589 59.829 58.200 0.067 0.000 0.972 23 S CB -0.292 62.935 63.200 0.046 0.000 0.774 23 S HN 0.714 nan 8.310 nan 0.000 0.501 24 N N -0.093 118.656 118.700 0.082 0.000 2.336 24 N HA 0.101 4.880 4.740 0.065 0.000 0.189 24 N C 1.039 176.590 175.510 0.069 0.000 1.113 24 N CA -0.128 52.964 53.050 0.069 0.000 0.858 24 N CB -0.153 38.354 38.487 0.033 0.000 0.970 24 N HN 0.442 nan 8.380 nan 0.000 0.471 25 Y N 0.094 120.380 120.300 -0.023 0.000 2.081 25 Y HA -0.372 4.215 4.550 0.062 0.000 0.280 25 Y C 2.102 177.953 175.900 -0.083 0.000 1.163 25 Y CA 1.861 59.923 58.100 -0.064 0.000 1.135 25 Y CB -0.537 37.887 38.460 -0.060 0.000 0.970 25 Y HN 0.168 nan 8.280 nan 0.000 0.498 26 c N 0.794 119.476 118.600 0.136 0.000 2.432 26 c HA -0.190 4.419 4.570 0.065 0.000 0.277 26 c C 2.500 176.523 174.090 -0.112 0.000 1.249 26 c CA 1.287 57.626 56.329 0.017 0.000 1.725 26 c CB -1.423 41.178 42.510 0.151 0.000 2.028 26 c HN 0.648 nan 8.230 nan 0.000 0.477 27 N N 0.797 119.518 118.700 0.034 0.000 2.061 27 N HA -0.168 4.611 4.740 0.065 0.000 0.193 27 N C 2.185 177.665 175.510 -0.051 0.000 1.030 27 N CA 2.374 55.467 53.050 0.071 0.000 0.856 27 N CB -0.884 37.659 38.487 0.093 0.000 1.023 27 N HN 0.771 nan 8.380 nan 0.000 0.424 28 Q N 0.761 120.480 119.800 -0.135 0.000 2.049 28 Q HA 0.096 4.476 4.340 0.065 0.000 0.198 28 Q C 2.116 177.952 176.000 -0.275 0.000 0.971 28 Q CA 1.352 57.045 55.803 -0.184 0.000 0.833 28 Q CB -0.535 28.080 28.738 -0.205 0.000 0.896 28 Q HN 0.218 nan 8.270 nan 0.000 0.434 29 M N -0.111 119.203 119.600 -0.476 0.000 2.132 29 M HA -0.040 4.480 4.480 0.065 0.000 0.263 29 M C 2.322 178.451 176.300 -0.285 0.000 1.065 29 M CA 1.311 56.254 55.300 -0.596 0.000 1.122 29 M CB -0.760 31.087 32.600 -1.255 0.000 1.365 29 M HN 0.436 nan 8.290 nan 0.000 0.411 30 M N -0.169 119.306 119.600 -0.210 0.000 2.108 30 M HA -0.205 4.314 4.480 0.065 0.000 0.261 30 M C 2.096 178.352 176.300 -0.072 0.000 1.066 30 M CA 1.589 56.803 55.300 -0.142 0.000 1.107 30 M CB -1.353 30.971 32.600 -0.459 0.000 1.356 30 M HN 0.257 nan 8.290 nan 0.000 0.406 31 K N 0.446 120.807 120.400 -0.065 0.000 2.026 31 K HA -0.137 4.222 4.320 0.065 0.000 0.208 31 K C 2.132 178.705 176.600 -0.044 0.000 1.048 31 K CA 1.934 58.206 56.287 -0.025 0.000 0.929 31 K CB -0.015 32.474 32.500 -0.019 0.000 0.713 31 K HN 0.387 nan 8.250 nan 0.000 0.439 32 S N 0.040 115.688 115.700 -0.086 0.000 2.453 32 S HA -0.003 4.506 4.470 0.065 0.000 0.231 32 S C 1.452 176.015 174.600 -0.062 0.000 1.005 32 S CA 0.323 58.474 58.200 -0.082 0.000 0.949 32 S CB 0.000 63.126 63.200 -0.123 0.000 0.774 32 S HN 0.199 nan 8.310 nan 0.000 0.510 33 R N 1.431 121.901 120.500 -0.050 0.000 2.334 33 R HA 0.285 4.664 4.340 0.065 0.000 0.220 33 R C -0.119 176.168 176.300 -0.022 0.000 0.917 33 R CA 0.041 56.128 56.100 -0.021 0.000 1.073 33 R CB -1.058 29.264 30.300 0.035 0.000 1.056 33 R HN 0.415 nan 8.270 nan 0.000 0.506 34 N N 0.095 118.786 118.700 -0.016 0.000 2.818 34 N HA -0.157 4.622 4.740 0.065 0.000 0.250 34 N C 0.121 175.631 175.510 0.000 0.000 1.108 34 N CA 0.595 53.643 53.050 -0.003 0.000 0.745 34 N CB -1.558 36.926 38.487 -0.006 0.000 1.104 34 N HN 0.278 nan 8.380 nan 0.000 0.557 35 L N -0.107 121.114 121.223 -0.003 0.000 2.653 35 L HA 0.170 4.549 4.340 0.065 0.000 0.231 35 L C 1.422 178.328 176.870 0.060 0.000 1.153 35 L CA 1.045 55.883 54.840 -0.004 0.000 0.933 35 L CB 0.049 42.074 42.059 -0.056 0.000 1.175 35 L HN 0.286 nan 8.230 nan 0.000 0.473 36 T N -6.730 107.881 114.554 0.094 0.000 3.231 36 T HA 0.024 4.413 4.350 0.065 0.000 0.292 36 T C 1.353 176.186 174.700 0.221 0.000 1.001 36 T CA -0.176 62.033 62.100 0.182 0.000 0.920 36 T CB 0.584 69.573 68.868 0.202 0.000 1.140 36 T HN -0.096 nan 8.240 nan 0.000 0.525 37 K N 1.926 122.406 120.400 0.132 0.000 1.985 37 K HA -0.041 4.318 4.320 0.065 0.000 0.210 37 K C 1.339 178.042 176.600 0.172 0.000 1.047 37 K CA 1.998 58.364 56.287 0.131 0.000 0.932 37 K CB -0.656 31.879 32.500 0.058 0.000 0.716 37 K HN 0.636 nan 8.250 nan 0.000 0.439 38 D N -0.841 119.559 120.400 0.000 0.000 2.474 38 D HA 0.163 4.842 4.640 0.065 0.000 0.213 38 D C 0.220 176.099 176.300 -0.701 0.000 1.120 38 D CA 0.052 53.926 54.000 -0.210 0.000 0.836 38 D CB 0.609 41.340 40.800 -0.116 0.000 1.019 38 D HN 0.487 nan 8.370 nan 0.000 0.507 39 R N -1.319 118.867 120.500 -0.522 0.000 2.728 39 R HA 0.433 4.813 4.340 0.065 0.000 0.274 39 R C -1.403 174.866 176.300 -0.053 0.000 1.032 39 R CA -0.742 55.068 56.100 -0.484 0.000 0.866 39 R CB 0.223 30.360 30.300 -0.272 0.000 1.263 39 R HN -0.209 nan 8.270 nan 0.000 0.475 40 c N 1.749 120.393 118.600 0.073 0.000 2.442 40 c HA 0.294 4.904 4.570 0.065 0.000 0.362 40 c C 0.445 174.619 174.090 0.140 0.000 1.242 40 c CA -0.403 56.031 56.329 0.175 0.000 1.741 40 c CB -0.277 42.310 42.510 0.129 0.000 2.378 40 c HN 0.724 nan 8.230 nan 0.000 0.549 41 K N 4.585 125.085 120.400 0.167 0.000 2.453 41 K HA 0.032 4.391 4.320 0.065 0.000 0.280 41 K C -1.548 175.186 176.600 0.224 0.000 1.045 41 K CA -0.641 55.722 56.287 0.127 0.000 1.059 41 K CB 0.685 33.219 32.500 0.056 0.000 0.901 41 K HN 0.374 nan 8.250 nan 0.000 0.475 42 P HA -0.112 nan 4.420 nan 0.000 0.216 42 P C -0.573 176.844 177.300 0.194 0.000 1.153 42 P CA 0.632 63.813 63.100 0.135 0.000 0.848 42 P CB 0.357 32.097 31.700 0.068 0.000 0.787 43 V N -0.741 119.254 119.914 0.135 0.000 2.733 43 V HA 0.499 4.658 4.120 0.065 0.000 0.306 43 V C -0.816 175.285 176.094 0.010 0.000 1.084 43 V CA -0.582 61.775 62.300 0.096 0.000 0.905 43 V CB 1.975 33.841 31.823 0.071 0.000 1.010 43 V HN -0.056 nan 8.190 nan 0.000 0.424 44 N N 1.349 120.007 118.700 -0.070 0.000 2.371 44 N HA 0.596 5.375 4.740 0.065 0.000 0.280 44 N C -1.187 174.099 175.510 -0.373 0.000 1.084 44 N CA -0.262 52.638 53.050 -0.251 0.000 0.892 44 N CB 2.417 40.670 38.487 -0.390 0.000 1.653 44 N HN 0.622 nan 8.380 nan 0.000 0.480 45 T N 2.514 116.742 114.554 -0.544 0.000 2.823 45 T HA 0.522 4.912 4.350 0.065 0.000 0.279 45 T C -0.958 173.287 174.700 -0.758 0.000 0.998 45 T CA -0.145 61.570 62.100 -0.641 0.000 0.994 45 T CB 0.226 68.499 68.868 -0.992 0.000 0.960 45 T HN 0.247 nan 8.240 nan 0.000 0.448 46 F N 1.642 121.410 119.950 -0.303 0.000 2.443 46 F HA 0.586 5.159 4.527 0.077 0.000 0.335 46 F C 0.046 175.548 175.800 -0.496 0.000 1.104 46 F CA -0.986 56.822 58.000 -0.319 0.000 1.013 46 F CB 1.442 40.355 39.000 -0.145 0.000 1.136 46 F HN 0.175 nan 8.300 nan 0.000 0.470 47 V N 3.244 123.007 119.914 -0.252 0.000 2.459 47 V HA 0.278 4.438 4.120 0.065 0.000 0.295 47 V C -0.283 175.649 176.094 -0.270 0.000 1.029 47 V CA -0.827 61.327 62.300 -0.244 0.000 0.874 47 V CB 1.312 33.122 31.823 -0.021 0.000 0.985 47 V HN 0.643 nan 8.190 nan 0.000 0.438 48 H N 3.609 122.717 119.070 0.062 0.000 2.452 48 H HA 0.513 5.110 4.556 0.069 0.000 0.240 48 H C -0.265 175.086 175.328 0.039 0.000 1.498 48 H CA -0.258 55.814 56.048 0.041 0.000 1.142 48 H CB 0.391 30.153 29.762 -0.001 0.000 1.599 48 H HN 0.620 nan 8.280 nan 0.000 0.527 49 E N 0.639 120.914 120.200 0.125 0.000 2.410 49 E HA 0.238 4.628 4.350 0.065 0.000 0.269 49 E C 0.044 176.698 176.600 0.090 0.000 0.937 49 E CA -0.785 55.673 56.400 0.097 0.000 0.793 49 E CB 1.988 31.737 29.700 0.082 0.000 1.314 49 E HN 0.337 nan 8.360 nan 0.000 0.447 50 S N 0.119 115.863 115.700 0.073 0.000 2.579 50 S HA 0.029 4.538 4.470 0.065 0.000 0.275 50 S C 1.190 175.834 174.600 0.074 0.000 1.345 50 S CA -0.508 57.732 58.200 0.067 0.000 1.031 50 S CB 0.578 63.808 63.200 0.051 0.000 0.892 50 S HN 0.521 nan 8.310 nan 0.000 0.529 51 L N 2.527 123.795 121.223 0.075 0.000 2.079 51 L HA 0.016 4.395 4.340 0.065 0.000 0.210 51 L C 2.593 179.498 176.870 0.059 0.000 1.081 51 L CA 2.409 57.299 54.840 0.083 0.000 0.752 51 L CB -1.577 40.529 42.059 0.079 0.000 0.896 51 L HN 0.962 nan 8.230 nan 0.000 0.433 52 A N -1.036 121.810 122.820 0.043 0.000 1.933 52 A HA -0.216 4.143 4.320 0.065 0.000 0.218 52 A C 2.000 179.597 177.584 0.023 0.000 1.175 52 A CA 1.877 53.930 52.037 0.027 0.000 0.628 52 A CB -0.757 18.257 19.000 0.024 0.000 0.814 52 A HN 0.511 nan 8.150 nan 0.000 0.444 53 D N -0.515 119.905 120.400 0.035 0.000 2.144 53 D HA -0.066 4.613 4.640 0.065 0.000 0.200 53 D C 2.039 178.356 176.300 0.028 0.000 0.978 53 D CA 1.219 55.238 54.000 0.032 0.000 0.833 53 D CB -0.221 40.606 40.800 0.044 0.000 0.961 53 D HN 0.217 nan 8.370 nan 0.000 0.470 54 V N 0.740 120.684 119.914 0.050 0.000 2.358 54 V HA -0.212 3.947 4.120 0.065 0.000 0.246 54 V C 2.349 178.433 176.094 -0.016 0.000 1.047 54 V CA 1.423 63.757 62.300 0.057 0.000 1.035 54 V CB -0.485 31.427 31.823 0.148 0.000 0.658 54 V HN 0.197 nan 8.190 nan 0.000 0.452 55 Q N -0.031 119.755 119.800 -0.024 0.000 2.226 55 Q HA -0.138 4.241 4.340 0.065 0.000 0.204 55 Q C 2.319 178.261 176.000 -0.097 0.000 0.975 55 Q CA 1.549 57.304 55.803 -0.080 0.000 0.866 55 Q CB -0.369 28.340 28.738 -0.048 0.000 0.915 55 Q HN 0.678 nan 8.270 nan 0.000 0.440 56 A N 0.324 123.106 122.820 -0.064 0.000 2.067 56 A HA -0.081 4.278 4.320 0.065 0.000 0.219 56 A C 2.214 179.721 177.584 -0.127 0.000 1.158 56 A CA 0.718 52.711 52.037 -0.073 0.000 0.661 56 A CB -0.360 18.621 19.000 -0.033 0.000 0.801 56 A HN 0.203 nan 8.150 nan 0.000 0.452 57 V N -0.695 119.141 119.914 -0.131 0.000 2.568 57 V HA -0.338 3.821 4.120 0.065 0.000 0.253 57 V C 2.308 178.245 176.094 -0.262 0.000 1.072 57 V CA 1.912 64.112 62.300 -0.167 0.000 1.084 57 V CB -1.251 30.512 31.823 -0.100 0.000 0.676 57 V HN 0.720 nan 8.190 nan 0.000 0.469 58 c N -0.112 118.275 118.600 -0.355 0.000 2.466 58 c HA -0.008 4.602 4.570 0.065 0.000 0.283 58 c C 2.298 175.948 174.090 -0.732 0.000 1.472 58 c CA 0.879 56.796 56.329 -0.686 0.000 1.765 58 c CB -1.412 40.800 42.510 -0.497 0.000 1.724 58 c HN 0.559 nan 8.230 nan 0.000 0.560 59 S N -0.498 114.975 115.700 -0.377 0.000 2.593 59 S HA 0.131 4.641 4.470 0.065 0.000 0.236 59 S C 0.730 175.237 174.600 -0.155 0.000 0.991 59 S CA -0.144 57.926 58.200 -0.216 0.000 0.963 59 S CB 0.249 63.386 63.200 -0.104 0.000 0.865 59 S HN 0.690 nan 8.310 nan 0.000 0.488 60 Q N 1.040 120.696 119.800 -0.239 0.000 3.071 60 Q HA 0.381 4.761 4.340 0.065 0.000 0.204 60 Q C -0.126 175.802 176.000 -0.119 0.000 1.165 60 Q CA -0.745 54.758 55.803 -0.500 0.000 0.372 60 Q CB 0.150 28.321 28.738 -0.945 0.000 5.650 60 Q HN -0.063 nan 8.270 nan 0.000 0.309 61 K N 2.239 122.534 120.400 -0.175 0.000 2.338 61 K HA 0.056 4.415 4.320 0.065 0.000 0.290 61 K C -0.631 175.999 176.600 0.051 0.000 1.069 61 K CA 0.179 56.523 56.287 0.094 0.000 0.941 61 K CB -0.052 32.535 32.500 0.146 0.000 1.023 61 K HN 0.382 nan 8.250 nan 0.000 0.477 62 N N 3.951 122.653 118.700 0.003 0.000 2.470 62 N HA 0.210 4.989 4.740 0.065 0.000 0.268 62 N C -0.780 174.594 175.510 -0.226 0.000 1.136 62 N CA -0.276 52.590 53.050 -0.306 0.000 0.961 62 N CB 0.600 38.964 38.487 -0.205 0.000 1.067 62 N HN 0.370 nan 8.380 nan 0.000 0.468 63 V N 0.238 119.974 119.914 -0.297 0.000 3.159 63 V HA 0.816 4.975 4.120 0.065 0.000 0.308 63 V C -0.238 175.748 176.094 -0.180 0.000 1.190 63 V CA -1.181 61.012 62.300 -0.177 0.000 1.037 63 V CB 0.940 32.686 31.823 -0.129 0.000 1.060 63 V HN 0.704 nan 8.190 nan 0.000 0.437 64 A N 0.648 123.397 122.820 -0.118 0.000 2.371 64 A HA 0.631 4.991 4.320 0.065 0.000 0.257 64 A C 0.417 177.950 177.584 -0.085 0.000 1.089 64 A CA -0.072 51.907 52.037 -0.096 0.000 0.794 64 A CB -0.012 18.948 19.000 -0.066 0.000 1.029 64 A HN 1.249 nan 8.150 nan 0.000 0.488 65 c N 1.030 119.588 118.600 -0.070 0.000 2.480 65 c HA 0.302 4.911 4.570 0.065 0.000 0.358 65 c C 2.194 176.268 174.090 -0.026 0.000 1.309 65 c CA -0.548 55.758 56.329 -0.039 0.000 2.465 65 c CB 0.665 43.157 42.510 -0.029 0.000 2.379 65 c HN 1.081 nan 8.230 nan 0.000 0.642 66 K N 1.394 121.794 120.400 0.001 0.000 2.152 66 K HA -0.176 4.183 4.320 0.065 0.000 0.206 66 K C 1.472 178.066 176.600 -0.010 0.000 1.048 66 K CA 2.102 58.391 56.287 0.003 0.000 0.933 66 K CB -0.219 32.300 32.500 0.033 0.000 0.721 66 K HN 0.837 nan 8.250 nan 0.000 0.447 67 N N -0.640 118.044 118.700 -0.026 0.000 2.461 67 N HA -0.009 4.771 4.740 0.065 0.000 0.188 67 N C 0.956 176.444 175.510 -0.037 0.000 1.134 67 N CA 1.099 54.126 53.050 -0.037 0.000 0.878 67 N CB 0.360 38.808 38.487 -0.064 0.000 0.972 67 N HN 0.334 nan 8.380 nan 0.000 0.456 68 G N -0.768 108.010 108.800 -0.036 0.000 2.195 68 G HA2 -0.309 3.690 3.960 0.065 0.000 0.246 68 G HA3 -0.309 3.690 3.960 0.065 0.000 0.246 68 G C -0.166 174.711 174.900 -0.039 0.000 0.984 68 G CA 0.142 45.221 45.100 -0.035 0.000 0.633 68 G HN 0.509 nan 8.290 nan 0.000 0.525 69 Q N 0.361 120.134 119.800 -0.046 0.000 2.432 69 Q HA 0.428 4.808 4.340 0.065 0.000 0.264 69 Q C 1.389 177.356 176.000 -0.056 0.000 1.035 69 Q CA 1.041 56.817 55.803 -0.045 0.000 0.908 69 Q CB 0.430 29.139 28.738 -0.049 0.000 1.280 69 Q HN 0.496 nan 8.270 nan 0.000 0.455 70 T N -2.502 112.020 114.554 -0.054 0.000 3.215 70 T HA 0.071 4.460 4.350 0.065 0.000 0.271 70 T C 0.318 174.948 174.700 -0.117 0.000 1.012 70 T CA -0.503 61.546 62.100 -0.085 0.000 0.899 70 T CB -0.118 68.709 68.868 -0.067 0.000 1.089 70 T HN 0.609 nan 8.240 nan 0.000 0.552 71 N N 0.547 119.203 118.700 -0.073 0.000 2.378 71 N HA 0.138 4.917 4.740 0.065 0.000 0.243 71 N C -0.410 175.041 175.510 -0.099 0.000 1.137 71 N CA -0.445 52.595 53.050 -0.017 0.000 0.862 71 N CB -0.721 37.831 38.487 0.108 0.000 1.116 71 N HN 0.288 nan 8.380 nan 0.000 0.499 72 c N 0.645 119.083 118.600 -0.270 0.000 2.370 72 c HA 0.554 5.163 4.570 0.065 0.000 0.354 72 c C -0.594 173.150 174.090 -0.577 0.000 1.218 72 c CA -0.370 55.811 56.329 -0.247 0.000 2.154 72 c CB -0.418 42.006 42.510 -0.143 0.000 2.391 72 c HN 0.417 nan 8.230 nan 0.000 0.540 73 Y N 0.808 121.047 120.300 -0.102 0.000 2.457 73 Y HA 0.457 5.046 4.550 0.064 0.000 0.343 73 Y C -0.018 175.803 175.900 -0.132 0.000 0.994 73 Y CA -0.438 57.596 58.100 -0.110 0.000 1.031 73 Y CB 1.164 39.551 38.460 -0.121 0.000 1.246 73 Y HN 0.614 nan 8.280 nan 0.000 0.449 74 Q N 2.221 122.021 119.800 -0.000 0.000 2.271 74 Q HA 0.479 4.858 4.340 0.065 0.000 0.258 74 Q C -0.480 175.503 176.000 -0.027 0.000 0.936 74 Q CA -0.828 54.960 55.803 -0.025 0.000 0.909 74 Q CB 1.179 29.893 28.738 -0.039 0.000 1.253 74 Q HN 0.796 nan 8.270 nan 0.000 0.440 75 S N 3.298 119.012 115.700 0.023 0.000 2.549 75 S HA 0.038 4.547 4.470 0.065 0.000 0.283 75 S C 0.419 175.141 174.600 0.203 0.000 1.320 75 S CA -0.362 57.859 58.200 0.035 0.000 1.058 75 S CB 0.365 63.613 63.200 0.081 0.000 0.882 75 S HN 0.663 nan 8.310 nan 0.000 0.498 76 Y N 2.311 122.701 120.300 0.151 0.000 2.242 76 Y HA 0.047 4.637 4.550 0.065 0.000 0.291 76 Y C 1.728 177.778 175.900 0.250 0.000 1.137 76 Y CA 0.250 58.447 58.100 0.162 0.000 1.181 76 Y CB -0.886 37.631 38.460 0.095 0.000 0.989 76 Y HN 0.588 nan 8.280 nan 0.000 0.527 77 S N -0.351 115.536 115.700 0.312 0.000 2.672 77 S HA 0.349 4.858 4.470 0.065 0.000 0.276 77 S C 0.318 174.843 174.600 -0.126 0.000 1.207 77 S CA -0.639 57.629 58.200 0.113 0.000 1.002 77 S CB 1.209 64.458 63.200 0.081 0.000 0.998 77 S HN 0.315 nan 8.310 nan 0.000 0.542 78 T N 0.010 114.378 114.554 -0.311 0.000 2.899 78 T HA 0.626 5.015 4.350 0.065 0.000 0.295 78 T C -0.243 174.386 174.700 -0.118 0.000 1.033 78 T CA -0.534 61.349 62.100 -0.362 0.000 1.084 78 T CB 0.109 68.789 68.868 -0.313 0.000 0.979 78 T HN 0.475 nan 8.240 nan 0.000 0.532 79 M N 1.550 121.113 119.600 -0.062 0.000 2.572 79 M HA 0.368 4.888 4.480 0.065 0.000 0.299 79 M C -0.011 176.304 176.300 0.026 0.000 1.205 79 M CA -0.906 54.398 55.300 0.006 0.000 0.876 79 M CB 2.677 35.302 32.600 0.042 0.000 1.728 79 M HN 0.753 nan 8.290 nan 0.000 0.458 80 S N 3.349 119.081 115.700 0.054 0.000 2.455 80 S HA 0.538 5.047 4.470 0.065 0.000 0.278 80 S C -0.619 174.048 174.600 0.111 0.000 1.216 80 S CA -0.585 57.670 58.200 0.092 0.000 1.055 80 S CB -0.419 62.854 63.200 0.122 0.000 0.939 80 S HN 0.541 nan 8.310 nan 0.000 0.494 81 I N 1.985 122.606 120.570 0.085 0.000 3.002 81 I HA 0.717 4.926 4.170 0.065 0.000 0.310 81 I C -0.794 175.350 176.117 0.045 0.000 1.087 81 I CA -0.768 60.530 61.300 -0.003 0.000 1.017 81 I CB 2.506 40.500 38.000 -0.010 0.000 1.226 81 I HN 0.309 nan 8.210 nan 0.000 0.443 82 T N 2.122 116.677 114.554 0.001 0.000 2.809 82 T HA 0.288 4.677 4.350 0.065 0.000 0.284 82 T C -1.013 173.723 174.700 0.061 0.000 0.992 82 T CA -0.156 61.982 62.100 0.064 0.000 0.957 82 T CB 1.101 70.016 68.868 0.080 0.000 0.942 82 T HN 0.714 nan 8.240 nan 0.000 0.439 83 D N 1.601 122.028 120.400 0.046 0.000 2.264 83 D HA 0.386 5.066 4.640 0.065 0.000 0.250 83 D C -0.690 175.668 176.300 0.098 0.000 1.113 83 D CA -0.294 53.727 54.000 0.035 0.000 0.871 83 D CB 0.553 41.376 40.800 0.037 0.000 1.167 83 D HN 0.478 nan 8.370 nan 0.000 0.447 84 c N 4.661 123.315 118.600 0.090 0.000 2.319 84 c HA 0.631 5.240 4.570 0.065 0.000 0.323 84 c C -0.010 174.209 174.090 0.213 0.000 1.277 84 c CA -0.844 55.577 56.329 0.153 0.000 1.517 84 c CB 0.111 42.654 42.510 0.055 0.000 2.206 84 c HN 0.603 nan 8.230 nan 0.000 0.486 85 R N 2.095 122.766 120.500 0.286 0.000 2.561 85 R HA 0.342 4.721 4.340 0.065 0.000 0.297 85 R C -0.370 176.057 176.300 0.212 0.000 0.969 85 R CA -0.346 55.899 56.100 0.242 0.000 0.879 85 R CB 1.111 31.485 30.300 0.124 0.000 1.178 85 R HN 0.860 nan 8.270 nan 0.000 0.445 86 E N 1.799 122.033 120.200 0.057 0.000 2.442 86 E HA -0.034 4.355 4.350 0.065 0.000 0.262 86 E C -0.184 176.338 176.600 -0.129 0.000 1.004 86 E CA 0.368 56.588 56.400 -0.301 0.000 0.928 86 E CB 0.746 30.279 29.700 -0.277 0.000 0.937 86 E HN 0.641 nan 8.360 nan 0.000 0.446 87 T N 0.572 115.037 114.554 -0.149 0.000 2.813 87 T HA 0.151 4.540 4.350 0.065 0.000 0.297 87 T C 1.314 175.976 174.700 -0.063 0.000 1.036 87 T CA -0.355 61.703 62.100 -0.069 0.000 1.044 87 T CB 1.363 70.198 68.868 -0.055 0.000 0.993 87 T HN 0.520 nan 8.240 nan 0.000 0.535 88 G N 0.278 109.058 108.800 -0.033 0.000 2.448 88 G HA2 -0.146 3.853 3.960 0.065 0.000 0.219 88 G HA3 -0.146 3.853 3.960 0.065 0.000 0.219 88 G C 1.605 176.487 174.900 -0.030 0.000 1.127 88 G CA 0.711 45.796 45.100 -0.026 0.000 0.766 88 G HN 0.956 nan 8.290 nan 0.000 0.552 89 S N -0.524 115.156 115.700 -0.034 0.000 2.548 89 S HA 0.250 4.760 4.470 0.065 0.000 0.215 89 S C 1.220 175.795 174.600 -0.041 0.000 0.976 89 S CA 0.410 58.592 58.200 -0.030 0.000 0.908 89 S CB 0.066 63.252 63.200 -0.023 0.000 0.781 89 S HN 0.233 nan 8.310 nan 0.000 0.519 90 S N 1.930 117.590 115.700 -0.068 0.000 2.560 90 S HA 0.469 4.978 4.470 0.065 0.000 0.284 90 S C -0.213 174.357 174.600 -0.051 0.000 1.327 90 S CA 0.331 58.478 58.200 -0.089 0.000 1.055 90 S CB 0.254 63.344 63.200 -0.183 0.000 0.868 90 S HN 0.894 nan 8.310 nan 0.000 0.506 91 K N 3.622 124.006 120.400 -0.027 0.000 2.550 91 K HA 0.389 4.748 4.320 0.065 0.000 0.252 91 K C -1.129 175.501 176.600 0.051 0.000 0.943 91 K CA -0.739 55.559 56.287 0.019 0.000 0.806 91 K CB 0.532 33.039 32.500 0.012 0.000 1.289 91 K HN 0.778 nan 8.250 nan 0.000 0.435 92 Y N 4.511 124.797 120.300 -0.023 0.000 2.610 92 Y HA 0.277 4.866 4.550 0.065 0.000 0.332 92 Y C -0.836 175.061 175.900 -0.006 0.000 1.201 92 Y CA -0.803 57.292 58.100 -0.009 0.000 1.465 92 Y CB 1.327 39.787 38.460 -0.000 0.000 1.283 92 Y HN 0.614 nan 8.280 nan 0.000 0.563 93 P HA 0.079 nan 4.420 nan 0.000 0.262 93 P C -0.854 176.272 177.300 -0.290 0.000 1.304 93 P CA 0.343 62.904 63.100 -0.898 0.000 0.859 93 P CB 0.309 31.425 31.700 -0.973 0.000 1.310 94 N N 0.865 119.471 118.700 -0.155 0.000 3.229 94 N HA 0.103 4.882 4.740 0.065 0.000 0.275 94 N C -0.342 175.146 175.510 -0.036 0.000 1.225 94 N CA -0.160 52.846 53.050 -0.074 0.000 1.119 94 N CB 0.106 38.555 38.487 -0.064 0.000 1.392 94 N HN 0.130 nan 8.380 nan 0.000 0.520 95 c N 1.407 120.011 118.600 0.006 0.000 2.648 95 c HA 0.497 5.106 4.570 0.065 0.000 0.419 95 c C 1.067 175.132 174.090 -0.042 0.000 1.352 95 c CA -0.713 55.610 56.329 -0.010 0.000 1.816 95 c CB -0.929 41.682 42.510 0.167 0.000 2.598 95 c HN 0.547 nan 8.230 nan 0.000 0.598 96 A N 3.489 126.169 122.820 -0.233 0.000 2.393 96 A HA 0.833 5.192 4.320 0.065 0.000 0.306 96 A C -1.403 175.974 177.584 -0.345 0.000 1.050 96 A CA -0.383 51.571 52.037 -0.138 0.000 0.724 96 A CB 0.788 19.743 19.000 -0.075 0.000 1.248 96 A HN 0.802 nan 8.150 nan 0.000 0.424 97 Y N 1.251 121.575 120.300 0.039 0.000 2.477 97 Y HA 0.471 5.056 4.550 0.058 0.000 0.347 97 Y C 0.178 176.111 175.900 0.055 0.000 0.981 97 Y CA -0.939 57.192 58.100 0.052 0.000 1.033 97 Y CB 2.074 40.576 38.460 0.070 0.000 1.245 97 Y HN 0.461 nan 8.280 nan 0.000 0.455 98 K N 1.878 122.401 120.400 0.205 0.000 2.172 98 K HA 0.422 4.781 4.320 0.065 0.000 0.276 98 K C -0.674 176.029 176.600 0.172 0.000 1.013 98 K CA -0.366 56.010 56.287 0.149 0.000 0.913 98 K CB 1.418 33.975 32.500 0.095 0.000 1.055 98 K HN 0.626 nan 8.250 nan 0.000 0.461 99 T N 2.141 116.780 114.554 0.142 0.000 2.767 99 T HA 0.324 4.714 4.350 0.065 0.000 0.284 99 T C -0.350 174.400 174.700 0.084 0.000 0.973 99 T CA -0.298 61.885 62.100 0.139 0.000 0.996 99 T CB 0.793 69.749 68.868 0.148 0.000 0.927 99 T HN 0.326 nan 8.240 nan 0.000 0.456 100 T N 3.624 118.221 114.554 0.072 0.000 2.890 100 T HA 0.349 4.738 4.350 0.065 0.000 0.295 100 T C -0.441 174.274 174.700 0.025 0.000 0.993 100 T CA -0.716 61.410 62.100 0.043 0.000 0.979 100 T CB 1.622 70.520 68.868 0.049 0.000 0.967 100 T HN 0.468 nan 8.240 nan 0.000 0.441 101 Q N 2.423 122.225 119.800 0.002 0.000 2.259 101 Q HA 0.736 5.115 4.340 0.065 0.000 0.249 101 Q C -0.847 175.159 176.000 0.010 0.000 0.914 101 Q CA -0.239 55.559 55.803 -0.008 0.000 0.904 101 Q CB 0.895 29.607 28.738 -0.043 0.000 1.213 101 Q HN 0.889 nan 8.270 nan 0.000 0.428 102 A N 3.832 126.665 122.820 0.021 0.000 2.602 102 A HA 0.634 4.993 4.320 0.065 0.000 0.290 102 A C -1.522 176.076 177.584 0.024 0.000 1.114 102 A CA -0.918 51.133 52.037 0.023 0.000 0.683 102 A CB 1.537 20.557 19.000 0.032 0.000 1.281 102 A HN 0.792 nan 8.150 nan 0.000 0.416 103 N N 1.183 119.891 118.700 0.014 0.000 2.524 103 N HA 0.455 5.235 4.740 0.065 0.000 0.261 103 N C -1.308 174.191 175.510 -0.019 0.000 0.998 103 N CA -0.177 52.871 53.050 -0.002 0.000 0.915 103 N CB 1.577 40.056 38.487 -0.014 0.000 1.187 103 N HN 0.569 nan 8.380 nan 0.000 0.507 104 K N 0.591 120.980 120.400 -0.018 0.000 2.509 104 K HA 0.379 4.738 4.320 0.065 0.000 0.266 104 K C -0.733 175.841 176.600 -0.044 0.000 0.987 104 K CA -0.785 55.496 56.287 -0.010 0.000 0.868 104 K CB 2.118 34.662 32.500 0.073 0.000 1.421 104 K HN 0.398 nan 8.250 nan 0.000 0.444 105 H N 1.506 120.606 119.070 0.052 0.000 2.707 105 H HA 0.193 4.783 4.556 0.057 0.000 0.359 105 H C 0.122 175.466 175.328 0.027 0.000 1.113 105 H CA 0.144 56.217 56.048 0.042 0.000 1.422 105 H CB 0.612 30.394 29.762 0.034 0.000 1.443 105 H HN 0.465 nan 8.280 nan 0.000 0.591 106 I N 0.010 120.652 120.570 0.120 0.000 2.562 106 I HA 0.514 4.723 4.170 0.065 0.000 0.301 106 I C -0.563 175.478 176.117 -0.127 0.000 1.003 106 I CA -0.961 60.335 61.300 -0.007 0.000 1.127 106 I CB 1.648 39.705 38.000 0.094 0.000 1.304 106 I HN 0.319 nan 8.210 nan 0.000 0.446 107 I N 5.937 126.301 120.570 -0.344 0.000 2.389 107 I HA 0.518 4.727 4.170 0.065 0.000 0.288 107 I C -0.374 175.478 176.117 -0.442 0.000 0.999 107 I CA -0.899 60.226 61.300 -0.292 0.000 1.129 107 I CB 1.934 39.796 38.000 -0.231 0.000 1.288 107 I HN 0.565 nan 8.210 nan 0.000 0.444 108 V N 2.652 122.417 119.914 -0.249 0.000 3.001 108 V HA 0.932 5.091 4.120 0.065 0.000 0.314 108 V C -0.161 175.884 176.094 -0.082 0.000 1.099 108 V CA -0.814 61.354 62.300 -0.221 0.000 0.989 108 V CB 1.732 33.427 31.823 -0.214 0.000 1.040 108 V HN 0.735 nan 8.190 nan 0.000 0.434 109 A N 1.393 124.199 122.820 -0.023 0.000 2.301 109 A HA 0.774 5.133 4.320 0.065 0.000 0.312 109 A C -0.155 177.362 177.584 -0.113 0.000 1.182 109 A CA -0.333 51.713 52.037 0.014 0.000 0.826 109 A CB 0.538 19.596 19.000 0.096 0.000 1.134 109 A HN 1.156 nan 8.150 nan 0.000 0.501 110 c N 1.092 119.600 118.600 -0.153 0.000 2.456 110 c HA 0.883 5.492 4.570 0.065 0.000 0.325 110 c C 0.089 173.864 174.090 -0.525 0.000 1.217 110 c CA -0.392 55.629 56.329 -0.513 0.000 1.687 110 c CB 0.938 42.886 42.510 -0.937 0.000 2.270 110 c HN 0.999 nan 8.230 nan 0.000 0.499 111 E N 0.316 120.227 120.200 -0.482 0.000 2.390 111 E HA 0.543 4.932 4.350 0.065 0.000 0.280 111 E C -0.319 176.265 176.600 -0.027 0.000 0.992 111 E CA 0.240 56.563 56.400 -0.128 0.000 0.790 111 E CB 2.100 31.779 29.700 -0.035 0.000 1.248 111 E HN 1.392 nan 8.360 nan 0.000 0.447 112 G N 2.046 110.934 108.800 0.147 0.000 2.710 112 G HA2 -0.155 3.844 3.960 0.065 0.000 0.668 112 G HA3 -0.155 3.844 3.960 0.065 0.000 0.668 112 G C -1.180 173.812 174.900 0.154 0.000 1.320 112 G CA -0.322 44.846 45.100 0.112 0.000 0.860 112 G HN 0.555 nan 8.290 nan 0.000 0.538 113 N N 1.249 120.000 118.700 0.084 0.000 2.504 113 N HA 0.658 5.437 4.740 0.065 0.000 0.280 113 N C -1.378 174.157 175.510 0.042 0.000 1.052 113 N CA -0.972 52.118 53.050 0.067 0.000 0.887 113 N CB 1.272 39.784 38.487 0.041 0.000 1.323 113 N HN 0.735 nan 8.380 nan 0.000 0.509 114 P HA 0.127 nan 4.420 nan 0.000 0.272 114 P C -1.104 176.248 177.300 0.086 0.000 1.230 114 P CA -0.188 62.944 63.100 0.054 0.000 0.788 114 P CB 0.573 32.291 31.700 0.029 0.000 0.949 115 Y N 2.092 122.355 120.300 -0.062 0.000 2.535 115 Y HA 0.374 4.965 4.550 0.069 0.000 0.349 115 Y C 0.017 175.846 175.900 -0.117 0.000 0.992 115 Y CA -0.418 57.632 58.100 -0.083 0.000 1.248 115 Y CB -0.184 38.218 38.460 -0.095 0.000 1.124 115 Y HN 0.255 nan 8.280 nan 0.000 0.520 116 V N 3.746 123.488 119.914 -0.287 0.000 3.141 116 V HA 0.768 4.927 4.120 0.065 0.000 0.312 116 V C -2.951 172.887 176.094 -0.427 0.000 1.157 116 V CA -3.362 58.763 62.300 -0.292 0.000 1.041 116 V CB 1.964 33.691 31.823 -0.161 0.000 1.071 116 V HN 0.439 nan 8.190 nan 0.000 0.441 117 P HA 0.319 nan 4.420 nan 0.000 0.271 117 P C 0.415 177.300 177.300 -0.692 0.000 1.216 117 P CA 0.196 62.826 63.100 -0.784 0.000 0.771 117 P CB 1.074 31.925 31.700 -1.415 0.000 0.864 118 V N -0.551 119.146 119.914 -0.361 0.000 3.502 118 V HA 0.386 4.545 4.120 0.065 0.000 0.288 118 V C -0.056 176.191 176.094 0.255 0.000 1.461 118 V CA 0.259 62.541 62.300 -0.030 0.000 1.029 118 V CB -0.855 30.962 31.823 -0.010 0.000 0.843 118 V HN 0.609 nan 8.190 nan 0.000 0.438 119 H N -0.282 118.872 119.070 0.141 0.000 3.087 119 H HA 0.548 5.143 4.556 0.065 0.000 0.348 119 H C -2.027 173.456 175.328 0.257 0.000 1.092 119 H CA -0.824 55.374 56.048 0.250 0.000 1.285 119 H CB 1.741 31.561 29.762 0.096 0.000 1.875 119 H HN 0.136 nan 8.280 nan 0.000 0.512 120 F N 4.719 124.385 119.950 -0.473 0.000 2.404 120 F HA 0.229 4.759 4.527 0.005 0.000 0.358 120 F C 0.472 175.758 175.800 -0.858 0.000 1.120 120 F CA -0.093 57.550 58.000 -0.595 0.000 1.144 120 F CB 0.973 39.386 39.000 -0.979 0.000 1.133 120 F HN 0.799 nan 8.300 nan 0.000 0.495 121 D N 3.563 123.414 120.400 -0.914 0.000 2.269 121 D HA 0.370 5.049 4.640 0.065 0.000 0.220 121 D C -0.337 175.788 176.300 -0.292 0.000 0.962 121 D CA 1.128 54.878 54.000 -0.417 0.000 0.884 121 D CB 0.465 41.175 40.800 -0.150 0.000 1.023 121 D HN 0.581 nan 8.370 nan 0.000 0.484 122 A N -1.045 121.455 122.820 -0.533 0.000 2.586 122 A HA 0.568 4.927 4.320 0.065 0.000 0.291 122 A C -1.215 176.235 177.584 -0.223 0.000 1.062 122 A CA -0.346 51.568 52.037 -0.205 0.000 0.666 122 A CB 0.883 19.826 19.000 -0.093 0.000 1.281 122 A HN 0.129 nan 8.150 nan 0.000 0.421 123 S N -0.247 115.502 115.700 0.082 0.000 2.537 123 S HA 0.871 5.380 4.470 0.065 0.000 0.301 123 S C -0.528 174.121 174.600 0.082 0.000 1.092 123 S CA -0.363 57.907 58.200 0.116 0.000 1.048 123 S CB 1.513 64.848 63.200 0.225 0.000 1.053 123 S HN 2.150 nan 8.310 nan 0.000 0.501 124 V N 0.000 119.974 119.914 0.100 0.000 2.409 124 V HA 0.000 4.159 4.120 0.065 0.000 0.244 124 V CA 0.000 62.358 62.300 0.098 0.000 1.235 124 V CB 0.000 31.848 31.823 0.041 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556