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 3rat_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 0.000 176.612 176.600 0.019 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 1.837 122.050 120.200 0.021 0.000 2.502 2 E HA -0.020 4.330 4.350 0.001 0.000 0.261 2 E C -0.250 176.370 176.600 0.034 0.000 0.974 2 E CA 0.322 56.737 56.400 0.027 0.000 0.936 2 E CB 0.620 30.335 29.700 0.026 0.000 0.926 2 E HN 0.522 nan 8.360 nan 0.000 0.459 3 T N 1.344 115.921 114.554 0.038 0.000 2.860 3 T HA 0.290 4.640 4.350 0.001 0.000 0.299 3 T C 1.146 175.883 174.700 0.061 0.000 1.045 3 T CA -0.185 61.942 62.100 0.044 0.000 1.071 3 T CB 1.555 70.447 68.868 0.040 0.000 0.985 3 T HN 0.509 nan 8.240 nan 0.000 0.537 4 A N 1.676 124.534 122.820 0.064 0.000 1.930 4 A HA 0.223 4.543 4.320 0.001 0.000 0.217 4 A C 2.637 180.295 177.584 0.123 0.000 1.175 4 A CA 1.597 53.689 52.037 0.092 0.000 0.627 4 A CB -1.451 17.594 19.000 0.075 0.000 0.815 4 A HN 1.238 nan 8.150 nan 0.000 0.443 5 A N -0.079 122.793 122.820 0.087 0.000 1.902 5 A HA 0.178 4.498 4.320 0.001 0.000 0.217 5 A C 2.490 180.166 177.584 0.153 0.000 1.181 5 A CA 1.999 54.094 52.037 0.096 0.000 0.623 5 A CB -0.959 18.064 19.000 0.038 0.000 0.818 5 A HN 1.014 nan 8.150 nan 0.000 0.443 6 A N -0.313 122.570 122.820 0.106 0.000 1.930 6 A HA -0.130 4.190 4.320 0.001 0.000 0.217 6 A C 2.108 179.755 177.584 0.104 0.000 1.175 6 A CA 1.941 54.035 52.037 0.096 0.000 0.627 6 A CB -0.431 18.605 19.000 0.060 0.000 0.815 6 A HN 0.553 nan 8.150 nan 0.000 0.443 7 K N -1.309 119.155 120.400 0.107 0.000 2.063 7 K HA -0.181 4.140 4.320 0.001 0.000 0.208 7 K C 1.769 178.436 176.600 0.111 0.000 1.048 7 K CA 1.747 58.084 56.287 0.084 0.000 0.928 7 K CB -0.367 32.186 32.500 0.088 0.000 0.713 7 K HN 0.408 nan 8.250 nan 0.000 0.442 8 F N 2.153 122.149 119.950 0.078 0.000 2.095 8 F HA -0.198 4.330 4.527 0.001 0.000 0.298 8 F C 1.809 177.673 175.800 0.107 0.000 1.104 8 F CA 1.854 59.948 58.000 0.156 0.000 1.232 8 F CB -0.069 39.017 39.000 0.142 0.000 0.987 8 F HN 0.142 nan 8.300 nan 0.000 0.475 9 E N -0.128 120.218 120.200 0.243 0.000 2.077 9 E HA -0.266 4.084 4.350 0.001 0.000 0.193 9 E C 2.339 178.920 176.600 -0.032 0.000 0.989 9 E CA 1.249 57.714 56.400 0.109 0.000 0.800 9 E CB -0.321 29.458 29.700 0.131 0.000 0.746 9 E HN 0.414 nan 8.360 nan 0.000 0.452 10 R N 0.900 121.381 120.500 -0.032 0.000 2.092 10 R HA -0.141 4.199 4.340 0.001 0.000 0.231 10 R C 2.130 178.345 176.300 -0.142 0.000 1.119 10 R CA 1.394 57.459 56.100 -0.058 0.000 0.970 10 R CB 0.129 30.406 30.300 -0.037 0.000 0.864 10 R HN 0.196 nan 8.270 nan 0.000 0.440 11 Q N -1.589 118.019 119.800 -0.321 0.000 2.269 11 Q HA -0.057 4.284 4.340 0.001 0.000 0.201 11 Q C 0.997 176.374 176.000 -1.039 0.000 0.946 11 Q CA 0.757 56.171 55.803 -0.649 0.000 0.877 11 Q CB 0.479 28.702 28.738 -0.858 0.000 0.963 11 Q HN 0.540 nan 8.270 nan 0.000 0.472 12 H N -1.928 116.791 119.070 -0.585 0.000 3.241 12 H HA 0.254 4.810 4.556 0.001 0.000 0.260 12 H C 0.132 175.204 175.328 -0.427 0.000 1.084 12 H CA 0.054 55.641 56.048 -0.768 0.000 1.203 12 H CB 0.925 29.966 29.762 -1.200 0.000 1.524 12 H HN 0.086 nan 8.280 nan 0.000 0.521 13 M N 1.193 120.709 119.600 -0.140 0.000 2.300 13 M HA 0.196 4.677 4.480 0.001 0.000 0.348 13 M C -0.442 175.888 176.300 0.050 0.000 1.151 13 M CA -0.303 54.995 55.300 -0.003 0.000 1.046 13 M CB 1.514 34.142 32.600 0.046 0.000 1.647 13 M HN -0.025 nan 8.290 nan 0.000 0.451 14 D N 0.852 121.245 120.400 -0.011 0.000 2.552 14 D HA 0.311 4.951 4.640 0.001 0.000 0.285 14 D C 0.145 176.446 176.300 0.001 0.000 1.206 14 D CA -0.021 53.948 54.000 -0.051 0.000 0.826 14 D CB 0.681 41.395 40.800 -0.143 0.000 1.179 14 D HN 0.427 nan 8.370 nan 0.000 0.508 15 S N -0.270 115.451 115.700 0.035 0.000 2.474 15 S HA -0.125 4.345 4.470 0.001 0.000 0.235 15 S C 1.901 176.542 174.600 0.069 0.000 0.997 15 S CA 0.959 59.196 58.200 0.061 0.000 0.949 15 S CB 0.017 63.249 63.200 0.053 0.000 0.766 15 S HN 0.558 nan 8.310 nan 0.000 0.517 16 S N 1.232 116.969 115.700 0.061 0.000 2.522 16 S HA 0.021 4.491 4.470 0.001 0.000 0.227 16 S C 0.792 175.440 174.600 0.079 0.000 0.986 16 S CA 0.467 58.700 58.200 0.055 0.000 0.929 16 S CB -0.343 62.873 63.200 0.026 0.000 0.769 16 S HN 0.534 nan 8.310 nan 0.000 0.529 17 T N -1.360 113.282 114.554 0.147 0.000 2.903 17 T HA 0.576 4.926 4.350 0.001 0.000 0.299 17 T C 0.704 175.493 174.700 0.147 0.000 1.093 17 T CA -0.089 62.096 62.100 0.142 0.000 1.002 17 T CB 1.666 70.642 68.868 0.180 0.000 1.127 17 T HN 0.134 nan 8.240 nan 0.000 0.488 18 S N 0.847 116.528 115.700 -0.031 0.000 2.470 18 S HA 0.554 5.025 4.470 0.001 0.000 0.225 18 S C 0.902 175.265 174.600 -0.394 0.000 1.006 18 S CA 0.219 58.361 58.200 -0.096 0.000 0.934 18 S CB -0.414 62.737 63.200 -0.081 0.000 0.778 18 S HN 1.621 nan 8.310 nan 0.000 0.517 19 A N 0.113 122.510 122.820 -0.704 0.000 2.515 19 A HA 0.757 5.077 4.320 0.001 0.000 0.292 19 A C -0.848 176.209 177.584 -0.880 0.000 1.065 19 A CA -0.553 50.813 52.037 -1.118 0.000 0.641 19 A CB -0.001 18.693 19.000 -0.510 0.000 1.306 19 A HN 1.031 nan 8.150 nan 0.000 0.441 20 A N 0.433 122.775 122.820 -0.798 0.000 2.488 20 A HA 0.499 4.819 4.320 0.001 0.000 0.249 20 A C 1.176 178.603 177.584 -0.263 0.000 1.083 20 A CA 0.573 52.203 52.037 -0.678 0.000 0.768 20 A CB -0.295 18.354 19.000 -0.584 0.000 1.017 20 A HN 2.037 nan 8.150 nan 0.000 0.496 21 S N 0.928 116.573 115.700 -0.093 0.000 2.556 21 S HA 0.335 4.805 4.470 0.001 0.000 0.216 21 S C 0.528 175.126 174.600 -0.005 0.000 0.970 21 S CA 0.455 58.628 58.200 -0.044 0.000 0.912 21 S CB -0.530 62.663 63.200 -0.012 0.000 0.790 21 S HN 1.841 nan 8.310 nan 0.000 0.504 22 S N 0.283 116.001 115.700 0.031 0.000 2.611 22 S HA 0.469 4.939 4.470 0.001 0.000 0.268 22 S C 0.578 175.219 174.600 0.068 0.000 1.156 22 S CA -0.043 58.181 58.200 0.039 0.000 0.817 22 S CB 0.774 63.998 63.200 0.040 0.000 1.122 22 S HN 0.396 nan 8.310 nan 0.000 0.466 23 S N 0.733 116.466 115.700 0.054 0.000 2.474 23 S HA -0.053 4.417 4.470 0.001 0.000 0.235 23 S C 0.950 175.606 174.600 0.094 0.000 0.997 23 S CA 0.893 59.134 58.200 0.069 0.000 0.949 23 S CB -0.786 62.443 63.200 0.048 0.000 0.766 23 S HN 0.660 nan 8.310 nan 0.000 0.517 24 N N 0.370 119.121 118.700 0.085 0.000 2.398 24 N HA 0.102 4.842 4.740 0.001 0.000 0.188 24 N C 0.917 176.470 175.510 0.073 0.000 1.122 24 N CA 0.231 53.322 53.050 0.069 0.000 0.866 24 N CB -0.415 38.093 38.487 0.035 0.000 0.970 24 N HN 0.610 nan 8.380 nan 0.000 0.462 25 Y N 1.131 121.423 120.300 -0.014 0.000 2.069 25 Y HA -0.357 4.194 4.550 0.001 0.000 0.278 25 Y C 2.346 178.199 175.900 -0.077 0.000 1.175 25 Y CA 1.752 59.822 58.100 -0.051 0.000 1.134 25 Y CB -0.404 38.035 38.460 -0.036 0.000 0.965 25 Y HN 0.060 nan 8.280 nan 0.000 0.498 26 c N 0.595 119.255 118.600 0.101 0.000 2.446 26 c HA -0.152 4.418 4.570 0.001 0.000 0.277 26 c C 2.502 176.548 174.090 -0.073 0.000 1.275 26 c CA 1.153 57.492 56.329 0.017 0.000 1.727 26 c CB -1.343 41.276 42.510 0.183 0.000 2.010 26 c HN 0.637 nan 8.230 nan 0.000 0.486 27 N N 0.889 119.624 118.700 0.058 0.000 2.104 27 N HA -0.152 4.588 4.740 0.001 0.000 0.190 27 N C 1.776 177.261 175.510 -0.042 0.000 1.024 27 N CA 1.438 54.544 53.050 0.094 0.000 0.853 27 N CB -0.533 38.012 38.487 0.098 0.000 1.008 27 N HN 0.660 nan 8.380 nan 0.000 0.424 28 Q N -0.328 119.397 119.800 -0.126 0.000 2.016 28 Q HA 0.035 4.375 4.340 0.001 0.000 0.200 28 Q C 2.005 177.836 176.000 -0.281 0.000 0.978 28 Q CA 1.047 56.739 55.803 -0.185 0.000 0.833 28 Q CB -0.043 28.573 28.738 -0.204 0.000 0.895 28 Q HN 0.297 nan 8.270 nan 0.000 0.427 29 M N -0.321 118.992 119.600 -0.479 0.000 2.156 29 M HA -0.069 4.412 4.480 0.001 0.000 0.264 29 M C 2.113 178.245 176.300 -0.280 0.000 1.067 29 M CA 1.170 56.118 55.300 -0.586 0.000 1.131 29 M CB -0.585 31.256 32.600 -1.264 0.000 1.368 29 M HN 0.312 nan 8.290 nan 0.000 0.416 30 M N 0.177 119.647 119.600 -0.217 0.000 2.108 30 M HA -0.207 4.273 4.480 0.001 0.000 0.261 30 M C 2.121 178.367 176.300 -0.090 0.000 1.066 30 M CA 1.634 56.829 55.300 -0.174 0.000 1.107 30 M CB -1.309 30.987 32.600 -0.506 0.000 1.356 30 M HN 0.285 nan 8.290 nan 0.000 0.406 31 K N 0.321 120.675 120.400 -0.076 0.000 2.025 31 K HA -0.121 4.199 4.320 0.001 0.000 0.207 31 K C 2.127 178.692 176.600 -0.058 0.000 1.049 31 K CA 1.865 58.128 56.287 -0.040 0.000 0.933 31 K CB 0.003 32.484 32.500 -0.032 0.000 0.714 31 K HN 0.368 nan 8.250 nan 0.000 0.438 32 S N 0.376 116.016 115.700 -0.100 0.000 2.402 32 S HA -0.037 4.433 4.470 0.001 0.000 0.229 32 S C 1.694 176.247 174.600 -0.078 0.000 1.021 32 S CA 0.449 58.591 58.200 -0.096 0.000 0.974 32 S CB -0.147 62.972 63.200 -0.135 0.000 0.800 32 S HN 0.234 nan 8.310 nan 0.000 0.484 33 R N 1.773 122.228 120.500 -0.074 0.000 2.310 33 R HA 0.228 4.569 4.340 0.001 0.000 0.202 33 R C -0.036 176.244 176.300 -0.033 0.000 0.933 33 R CA 0.159 56.234 56.100 -0.041 0.000 1.054 33 R CB -1.116 29.189 30.300 0.008 0.000 0.985 33 R HN 0.530 nan 8.270 nan 0.000 0.489 34 N N 0.304 118.988 118.700 -0.027 0.000 2.776 34 N HA -0.178 4.562 4.740 0.001 0.000 0.250 34 N C 0.388 175.897 175.510 -0.002 0.000 1.112 34 N CA 0.622 53.668 53.050 -0.008 0.000 0.733 34 N CB -1.642 36.842 38.487 -0.005 0.000 1.097 34 N HN 0.292 nan 8.380 nan 0.000 0.558 35 L N -0.127 121.088 121.223 -0.013 0.000 2.591 35 L HA 0.083 4.423 4.340 0.001 0.000 0.228 35 L C 1.783 178.685 176.870 0.054 0.000 1.133 35 L CA 1.349 56.181 54.840 -0.013 0.000 0.880 35 L CB -0.113 41.901 42.059 -0.076 0.000 1.033 35 L HN 0.302 nan 8.230 nan 0.000 0.450 36 T N -5.468 109.136 114.554 0.084 0.000 3.084 36 T HA 0.071 4.422 4.350 0.001 0.000 0.270 36 T C 1.443 176.276 174.700 0.222 0.000 1.008 36 T CA -0.396 61.810 62.100 0.175 0.000 0.900 36 T CB 0.381 69.354 68.868 0.176 0.000 1.084 36 T HN 0.070 nan 8.240 nan 0.000 0.538 37 K N 1.415 121.903 120.400 0.147 0.000 2.009 37 K HA -0.143 4.177 4.320 0.001 0.000 0.210 37 K C 0.982 177.730 176.600 0.246 0.000 1.049 37 K CA 2.044 58.423 56.287 0.153 0.000 0.929 37 K CB -0.002 32.545 32.500 0.078 0.000 0.714 37 K HN 0.212 nan 8.250 nan 0.000 0.440 38 D N -0.463 120.021 120.400 0.140 0.000 2.423 38 D HA 0.056 4.696 4.640 0.001 0.000 0.208 38 D C -0.068 176.060 176.300 -0.286 0.000 1.068 38 D CA 0.276 54.277 54.000 0.002 0.000 0.860 38 D CB 0.598 41.384 40.800 -0.023 0.000 0.992 38 D HN 0.333 nan 8.370 nan 0.000 0.504 39 R N -1.615 118.807 120.500 -0.130 0.000 2.728 39 R HA 0.466 4.806 4.340 0.001 0.000 0.274 39 R C -1.357 175.021 176.300 0.130 0.000 1.032 39 R CA -0.749 55.237 56.100 -0.191 0.000 0.866 39 R CB 0.279 30.481 30.300 -0.162 0.000 1.263 39 R HN -0.219 nan 8.270 nan 0.000 0.475 40 c N 2.068 120.775 118.600 0.178 0.000 2.383 40 c HA 0.228 4.798 4.570 0.001 0.000 0.350 40 c C 0.546 174.749 174.090 0.189 0.000 1.173 40 c CA -0.324 56.143 56.329 0.231 0.000 1.645 40 c CB -0.867 41.740 42.510 0.163 0.000 2.221 40 c HN 0.708 nan 8.230 nan 0.000 0.528 41 K N 5.774 126.293 120.400 0.199 0.000 2.466 41 K HA -0.003 4.318 4.320 0.001 0.000 0.278 41 K C -1.104 175.627 176.600 0.219 0.000 1.048 41 K CA -0.541 55.830 56.287 0.139 0.000 1.088 41 K CB 0.804 33.341 32.500 0.062 0.000 0.884 41 K HN 0.381 nan 8.250 nan 0.000 0.478 42 P HA -0.095 nan 4.420 nan 0.000 0.215 42 P C -0.174 177.256 177.300 0.216 0.000 1.157 42 P CA 0.682 63.883 63.100 0.169 0.000 0.859 42 P CB 0.262 32.017 31.700 0.092 0.000 0.786 43 V N -0.391 119.609 119.914 0.143 0.000 2.789 43 V HA 0.535 4.655 4.120 0.001 0.000 0.311 43 V C -0.713 175.394 176.094 0.022 0.000 1.073 43 V CA -0.611 61.753 62.300 0.107 0.000 0.921 43 V CB 1.805 33.682 31.823 0.090 0.000 1.009 43 V HN 0.033 nan 8.190 nan 0.000 0.426 44 N N 0.822 119.484 118.700 -0.063 0.000 2.431 44 N HA 0.534 5.275 4.740 0.001 0.000 0.275 44 N C -1.181 174.119 175.510 -0.349 0.000 1.091 44 N CA -0.271 52.633 53.050 -0.242 0.000 0.922 44 N CB 2.265 40.511 38.487 -0.401 0.000 1.666 44 N HN 0.663 nan 8.380 nan 0.000 0.484 45 T N 2.405 116.661 114.554 -0.497 0.000 2.859 45 T HA 0.550 4.901 4.350 0.001 0.000 0.281 45 T C -1.020 173.203 174.700 -0.794 0.000 1.005 45 T CA -0.104 61.623 62.100 -0.622 0.000 1.025 45 T CB 0.368 68.671 68.868 -0.941 0.000 0.977 45 T HN 0.249 nan 8.240 nan 0.000 0.458 46 F N 1.259 121.028 119.950 -0.301 0.000 2.495 46 F HA 0.600 5.127 4.527 0.000 0.000 0.327 46 F C -0.182 175.415 175.800 -0.338 0.000 1.103 46 F CA -0.985 56.837 58.000 -0.297 0.000 0.949 46 F CB 1.692 40.585 39.000 -0.178 0.000 1.142 46 F HN 0.161 nan 8.300 nan 0.000 0.457 47 V N 3.181 123.018 119.914 -0.129 0.000 2.409 47 V HA 0.255 4.375 4.120 0.001 0.000 0.291 47 V C -0.320 175.707 176.094 -0.112 0.000 1.020 47 V CA -0.850 61.413 62.300 -0.061 0.000 0.848 47 V CB 1.165 33.026 31.823 0.064 0.000 0.990 47 V HN 0.648 nan 8.190 nan 0.000 0.430 48 H N 4.740 123.846 119.070 0.059 0.000 2.652 48 H HA 0.497 5.053 4.556 0.001 0.000 0.233 48 H C -0.360 174.990 175.328 0.038 0.000 1.762 48 H CA -0.133 55.938 56.048 0.037 0.000 1.285 48 H CB 0.427 30.182 29.762 -0.013 0.000 1.668 48 H HN 0.643 nan 8.280 nan 0.000 0.550 49 E N 0.761 121.032 120.200 0.118 0.000 2.430 49 E HA 0.146 4.496 4.350 0.001 0.000 0.279 49 E C -0.218 176.432 176.600 0.083 0.000 1.003 49 E CA -0.738 55.720 56.400 0.097 0.000 0.801 49 E CB 1.904 31.660 29.700 0.094 0.000 1.313 49 E HN 0.423 nan 8.360 nan 0.000 0.459 50 S N 0.169 115.911 115.700 0.070 0.000 2.573 50 S HA 0.020 4.490 4.470 0.001 0.000 0.277 50 S C 1.170 175.814 174.600 0.074 0.000 1.346 50 S CA -0.427 57.811 58.200 0.064 0.000 1.034 50 S CB 0.567 63.798 63.200 0.051 0.000 0.879 50 S HN 0.567 nan 8.310 nan 0.000 0.528 51 L N 2.476 123.743 121.223 0.073 0.000 2.093 51 L HA 0.097 4.438 4.340 0.001 0.000 0.208 51 L C 2.548 179.458 176.870 0.068 0.000 1.085 51 L CA 2.261 57.154 54.840 0.089 0.000 0.755 51 L CB -1.496 40.614 42.059 0.084 0.000 0.904 51 L HN 0.944 nan 8.230 nan 0.000 0.435 52 A N -0.723 122.126 122.820 0.048 0.000 1.940 52 A HA -0.230 4.091 4.320 0.001 0.000 0.219 52 A C 1.964 179.567 177.584 0.031 0.000 1.176 52 A CA 1.943 53.999 52.037 0.033 0.000 0.631 52 A CB -0.834 18.183 19.000 0.028 0.000 0.814 52 A HN 0.523 nan 8.150 nan 0.000 0.446 53 D N -0.581 119.846 120.400 0.044 0.000 2.178 53 D HA -0.061 4.580 4.640 0.001 0.000 0.202 53 D C 1.954 178.279 176.300 0.042 0.000 0.974 53 D CA 1.146 55.172 54.000 0.044 0.000 0.841 53 D CB -0.163 40.669 40.800 0.054 0.000 0.953 53 D HN 0.247 nan 8.370 nan 0.000 0.478 54 V N 0.428 120.380 119.914 0.063 0.000 2.488 54 V HA -0.179 3.941 4.120 0.001 0.000 0.246 54 V C 2.361 178.452 176.094 -0.006 0.000 1.046 54 V CA 1.271 63.619 62.300 0.080 0.000 1.053 54 V CB -0.425 31.509 31.823 0.185 0.000 0.679 54 V HN 0.149 nan 8.190 nan 0.000 0.458 55 Q N 0.107 119.899 119.800 -0.013 0.000 2.124 55 Q HA -0.156 4.184 4.340 0.001 0.000 0.202 55 Q C 2.360 178.297 176.000 -0.104 0.000 0.977 55 Q CA 1.700 57.453 55.803 -0.083 0.000 0.850 55 Q CB -0.415 28.297 28.738 -0.044 0.000 0.901 55 Q HN 0.661 nan 8.270 nan 0.000 0.429 56 A N 0.255 123.040 122.820 -0.059 0.000 2.131 56 A HA -0.122 4.198 4.320 0.001 0.000 0.220 56 A C 2.182 179.697 177.584 -0.114 0.000 1.158 56 A CA 0.975 52.975 52.037 -0.062 0.000 0.665 56 A CB -0.467 18.524 19.000 -0.015 0.000 0.795 56 A HN 0.225 nan 8.150 nan 0.000 0.460 57 V N -1.085 118.756 119.914 -0.122 0.000 2.594 57 V HA -0.300 3.820 4.120 0.001 0.000 0.253 57 V C 2.340 178.279 176.094 -0.259 0.000 1.069 57 V CA 1.758 63.963 62.300 -0.159 0.000 1.082 57 V CB -1.133 30.630 31.823 -0.099 0.000 0.680 57 V HN 0.721 nan 8.190 nan 0.000 0.469 58 c N 0.794 119.183 118.600 -0.352 0.000 2.430 58 c HA -0.054 4.516 4.570 0.001 0.000 0.288 58 c C 2.481 176.150 174.090 -0.702 0.000 1.448 58 c CA 1.224 57.150 56.329 -0.672 0.000 1.784 58 c CB -1.428 40.767 42.510 -0.525 0.000 1.776 58 c HN 0.741 nan 8.230 nan 0.000 0.547 59 S N -1.509 113.971 115.700 -0.366 0.000 2.663 59 S HA 0.228 4.698 4.470 0.001 0.000 0.243 59 S C 0.310 174.818 174.600 -0.152 0.000 1.009 59 S CA -0.405 57.662 58.200 -0.222 0.000 0.988 59 S CB -0.005 63.138 63.200 -0.094 0.000 0.896 59 S HN 0.697 nan 8.310 nan 0.000 0.502 60 Q N 1.128 120.775 119.800 -0.255 0.000 2.963 60 Q HA 0.422 4.762 4.340 0.001 0.000 0.196 60 Q C -0.514 175.389 176.000 -0.162 0.000 1.137 60 Q CA -0.878 54.630 55.803 -0.492 0.000 0.567 60 Q CB 0.156 28.359 28.738 -0.892 0.000 4.889 60 Q HN 0.171 nan 8.270 nan 0.000 0.337 61 K N 2.186 122.429 120.400 -0.261 0.000 2.338 61 K HA 0.034 4.354 4.320 0.001 0.000 0.290 61 K C -0.339 176.300 176.600 0.066 0.000 1.069 61 K CA 0.096 56.411 56.287 0.046 0.000 0.941 61 K CB -0.061 32.492 32.500 0.088 0.000 1.023 61 K HN 0.398 nan 8.250 nan 0.000 0.477 62 N N 3.180 121.932 118.700 0.086 0.000 2.407 62 N HA 0.086 4.827 4.740 0.001 0.000 0.250 62 N C -1.309 174.073 175.510 -0.214 0.000 1.236 62 N CA 0.225 53.144 53.050 -0.219 0.000 0.879 62 N CB 0.638 39.058 38.487 -0.112 0.000 1.088 62 N HN 0.333 nan 8.380 nan 0.000 0.450 63 V N 1.610 121.336 119.914 -0.313 0.000 3.077 63 V HA 0.537 4.657 4.120 0.001 0.000 0.299 63 V C -0.954 175.016 176.094 -0.207 0.000 1.276 63 V CA -0.702 61.482 62.300 -0.194 0.000 0.993 63 V CB 1.671 33.409 31.823 -0.141 0.000 1.076 63 V HN 0.876 nan 8.190 nan 0.000 0.434 64 A N 4.492 127.230 122.820 -0.137 0.000 2.477 64 A HA 0.486 4.806 4.320 0.001 0.000 0.246 64 A C 0.525 178.051 177.584 -0.096 0.000 1.078 64 A CA 0.113 52.084 52.037 -0.111 0.000 0.770 64 A CB -0.243 18.714 19.000 -0.071 0.000 1.011 64 A HN 1.191 nan 8.150 nan 0.000 0.494 65 c N 2.069 120.619 118.600 -0.083 0.000 2.705 65 c HA 0.118 4.688 4.570 0.001 0.000 0.382 65 c C 2.134 176.208 174.090 -0.025 0.000 1.322 65 c CA -0.466 55.836 56.329 -0.045 0.000 2.290 65 c CB -0.082 42.425 42.510 -0.005 0.000 2.650 65 c HN 1.048 nan 8.230 nan 0.000 0.695 66 K N 1.692 122.091 120.400 -0.001 0.000 2.089 66 K HA -0.208 4.112 4.320 0.001 0.000 0.210 66 K C 1.634 178.233 176.600 -0.003 0.000 1.048 66 K CA 2.200 58.489 56.287 0.003 0.000 0.926 66 K CB -0.278 32.240 32.500 0.030 0.000 0.714 66 K HN 0.805 nan 8.250 nan 0.000 0.448 67 N N -0.387 118.310 118.700 -0.004 0.000 2.521 67 N HA -0.047 4.694 4.740 0.001 0.000 0.188 67 N C 1.027 176.522 175.510 -0.025 0.000 1.146 67 N CA 1.298 54.336 53.050 -0.019 0.000 0.893 67 N CB 0.549 39.014 38.487 -0.037 0.000 0.975 67 N HN 0.335 nan 8.380 nan 0.000 0.451 68 G N -0.759 108.025 108.800 -0.027 0.000 2.254 68 G HA2 -0.276 3.684 3.960 0.001 0.000 0.225 68 G HA3 -0.276 3.684 3.960 0.001 0.000 0.225 68 G C -0.156 174.722 174.900 -0.037 0.000 1.003 68 G CA 0.048 45.130 45.100 -0.030 0.000 0.622 68 G HN 0.492 nan 8.290 nan 0.000 0.507 69 Q N 0.597 120.374 119.800 -0.039 0.000 2.428 69 Q HA 0.393 4.733 4.340 0.001 0.000 0.276 69 Q C 1.534 177.501 176.000 -0.054 0.000 1.059 69 Q CA 1.054 56.834 55.803 -0.038 0.000 0.923 69 Q CB 0.435 29.151 28.738 -0.037 0.000 1.283 69 Q HN 0.528 nan 8.270 nan 0.000 0.447 70 T N -2.599 111.925 114.554 -0.050 0.000 3.145 70 T HA 0.030 4.380 4.350 0.001 0.000 0.255 70 T C 0.489 175.122 174.700 -0.112 0.000 1.039 70 T CA -0.311 61.740 62.100 -0.082 0.000 0.928 70 T CB -0.077 68.759 68.868 -0.053 0.000 1.029 70 T HN 0.621 nan 8.240 nan 0.000 0.554 71 N N 0.680 119.337 118.700 -0.071 0.000 2.455 71 N HA 0.149 4.889 4.740 0.001 0.000 0.258 71 N C -0.518 174.901 175.510 -0.152 0.000 1.158 71 N CA -0.457 52.586 53.050 -0.012 0.000 0.893 71 N CB -0.758 37.824 38.487 0.159 0.000 1.173 71 N HN 0.267 nan 8.380 nan 0.000 0.503 72 c N 0.536 118.893 118.600 -0.405 0.000 2.365 72 c HA 0.607 5.177 4.570 0.001 0.000 0.349 72 c C -0.768 172.812 174.090 -0.850 0.000 1.191 72 c CA -0.328 55.767 56.329 -0.390 0.000 2.114 72 c CB -0.066 42.317 42.510 -0.213 0.000 2.367 72 c HN 0.458 nan 8.230 nan 0.000 0.530 73 Y N 0.682 120.907 120.300 -0.125 0.000 2.470 73 Y HA 0.460 5.010 4.550 0.001 0.000 0.341 73 Y C -0.104 175.698 175.900 -0.163 0.000 1.021 73 Y CA -0.483 57.535 58.100 -0.138 0.000 1.025 73 Y CB 1.153 39.521 38.460 -0.154 0.000 1.266 73 Y HN 0.598 nan 8.280 nan 0.000 0.448 74 Q N 2.248 122.025 119.800 -0.039 0.000 2.290 74 Q HA 0.490 4.830 4.340 0.001 0.000 0.259 74 Q C -0.448 175.508 176.000 -0.074 0.000 0.941 74 Q CA -0.802 54.965 55.803 -0.060 0.000 0.912 74 Q CB 1.191 29.888 28.738 -0.067 0.000 1.244 74 Q HN 0.813 nan 8.270 nan 0.000 0.441 75 S N 3.107 118.802 115.700 -0.008 0.000 2.560 75 S HA 0.025 4.495 4.470 0.001 0.000 0.284 75 S C 0.388 175.077 174.600 0.148 0.000 1.327 75 S CA -0.274 57.931 58.200 0.008 0.000 1.055 75 S CB 0.364 63.614 63.200 0.084 0.000 0.868 75 S HN 0.662 nan 8.310 nan 0.000 0.506 76 Y N 1.992 122.379 120.300 0.145 0.000 2.220 76 Y HA 0.087 4.637 4.550 0.000 0.000 0.291 76 Y C 1.748 177.802 175.900 0.256 0.000 1.129 76 Y CA 0.482 58.664 58.100 0.137 0.000 1.161 76 Y CB -0.700 37.810 38.460 0.083 0.000 0.997 76 Y HN 0.569 nan 8.280 nan 0.000 0.522 77 S N -0.239 115.674 115.700 0.355 0.000 2.617 77 S HA 0.317 4.787 4.470 0.001 0.000 0.283 77 S C 0.317 174.865 174.600 -0.087 0.000 1.189 77 S CA -0.659 57.649 58.200 0.181 0.000 1.036 77 S CB 1.095 64.361 63.200 0.110 0.000 1.014 77 S HN 0.346 nan 8.310 nan 0.000 0.522 78 T N 0.388 114.722 114.554 -0.366 0.000 2.856 78 T HA 0.531 4.882 4.350 0.001 0.000 0.306 78 T C -0.161 174.445 174.700 -0.156 0.000 1.062 78 T CA -0.314 61.488 62.100 -0.498 0.000 1.083 78 T CB -0.015 68.632 68.868 -0.368 0.000 0.984 78 T HN 0.503 nan 8.240 nan 0.000 0.542 79 M N 1.282 120.826 119.600 -0.094 0.000 2.593 79 M HA 0.372 4.852 4.480 0.001 0.000 0.290 79 M C -0.075 176.243 176.300 0.029 0.000 1.244 79 M CA -0.920 54.382 55.300 0.004 0.000 0.857 79 M CB 2.673 35.308 32.600 0.057 0.000 1.738 79 M HN 0.750 nan 8.290 nan 0.000 0.461 80 S N 2.369 118.105 115.700 0.060 0.000 2.481 80 S HA 0.559 5.030 4.470 0.001 0.000 0.276 80 S C -0.809 173.901 174.600 0.183 0.000 1.247 80 S CA -0.535 57.713 58.200 0.079 0.000 1.053 80 S CB -0.419 62.813 63.200 0.054 0.000 0.925 80 S HN 0.464 nan 8.310 nan 0.000 0.491 81 I N 2.048 122.713 120.570 0.159 0.000 2.969 81 I HA 0.678 4.848 4.170 0.001 0.000 0.307 81 I C -0.652 175.558 176.117 0.156 0.000 1.149 81 I CA -0.538 60.869 61.300 0.177 0.000 1.008 81 I CB 2.121 40.184 38.000 0.104 0.000 1.232 81 I HN 0.339 nan 8.210 nan 0.000 0.435 82 T N 2.918 117.567 114.554 0.158 0.000 2.786 82 T HA 0.340 4.690 4.350 0.001 0.000 0.283 82 T C -1.032 173.740 174.700 0.119 0.000 0.992 82 T CA -0.296 61.889 62.100 0.141 0.000 0.954 82 T CB 0.699 69.663 68.868 0.160 0.000 0.934 82 T HN 0.758 nan 8.240 nan 0.000 0.440 83 D N 2.029 122.482 120.400 0.088 0.000 2.210 83 D HA 0.355 4.995 4.640 0.001 0.000 0.249 83 D C -0.814 175.555 176.300 0.116 0.000 1.078 83 D CA -0.338 53.700 54.000 0.063 0.000 0.875 83 D CB 1.112 41.949 40.800 0.063 0.000 1.175 83 D HN 0.465 nan 8.370 nan 0.000 0.440 84 c N 3.916 122.575 118.600 0.097 0.000 2.441 84 c HA 0.607 5.178 4.570 0.001 0.000 0.318 84 c C 0.012 174.227 174.090 0.209 0.000 1.222 84 c CA -0.710 55.715 56.329 0.159 0.000 1.474 84 c CB 1.025 43.566 42.510 0.052 0.000 2.125 84 c HN 0.634 nan 8.230 nan 0.000 0.479 85 R N 1.268 121.955 120.500 0.311 0.000 2.698 85 R HA 0.369 4.710 4.340 0.001 0.000 0.275 85 R C -0.776 175.668 176.300 0.240 0.000 1.001 85 R CA -0.615 55.644 56.100 0.265 0.000 0.896 85 R CB 1.752 32.134 30.300 0.136 0.000 1.218 85 R HN 0.753 nan 8.270 nan 0.000 0.462 86 E N 1.227 121.462 120.200 0.057 0.000 2.415 86 E HA -0.008 4.342 4.350 0.001 0.000 0.262 86 E C 0.077 176.608 176.600 -0.115 0.000 1.038 86 E CA 0.401 56.656 56.400 -0.241 0.000 0.921 86 E CB 0.743 30.311 29.700 -0.220 0.000 0.950 86 E HN 0.520 nan 8.360 nan 0.000 0.438 87 T N -0.737 113.722 114.554 -0.159 0.000 2.816 87 T HA 0.233 4.583 4.350 0.001 0.000 0.282 87 T C 1.319 175.975 174.700 -0.072 0.000 0.993 87 T CA -0.423 61.631 62.100 -0.076 0.000 0.994 87 T CB 1.438 70.268 68.868 -0.063 0.000 1.025 87 T HN 0.491 nan 8.240 nan 0.000 0.529 88 G N 0.126 108.901 108.800 -0.040 0.000 2.448 88 G HA2 -0.110 3.851 3.960 0.001 0.000 0.219 88 G HA3 -0.110 3.851 3.960 0.001 0.000 0.219 88 G C 1.542 176.420 174.900 -0.037 0.000 1.127 88 G CA 0.494 45.575 45.100 -0.031 0.000 0.766 88 G HN 0.684 nan 8.290 nan 0.000 0.552 89 S N -0.209 115.465 115.700 -0.043 0.000 2.558 89 S HA 0.170 4.640 4.470 0.001 0.000 0.217 89 S C 1.347 175.913 174.600 -0.058 0.000 0.975 89 S CA -0.114 58.062 58.200 -0.041 0.000 0.912 89 S CB 0.052 63.232 63.200 -0.033 0.000 0.776 89 S HN 0.314 nan 8.310 nan 0.000 0.526 90 S N 2.290 117.935 115.700 -0.092 0.000 2.544 90 S HA 0.167 4.637 4.470 0.001 0.000 0.290 90 S C -0.303 174.260 174.600 -0.063 0.000 1.276 90 S CA 0.132 58.258 58.200 -0.123 0.000 1.075 90 S CB 0.082 63.142 63.200 -0.234 0.000 0.849 90 S HN 0.376 nan 8.310 nan 0.000 0.494 91 K N 4.354 124.731 120.400 -0.039 0.000 2.619 91 K HA 0.155 4.476 4.320 0.001 0.000 0.251 91 K C -1.394 175.223 176.600 0.027 0.000 0.987 91 K CA -0.736 55.556 56.287 0.009 0.000 0.844 91 K CB 0.834 33.337 32.500 0.003 0.000 1.237 91 K HN 0.699 nan 8.250 nan 0.000 0.447 92 Y N 5.890 126.177 120.300 -0.022 0.000 2.904 92 Y HA -0.034 4.516 4.550 0.001 0.000 0.336 92 Y C -1.393 174.504 175.900 -0.004 0.000 1.263 92 Y CA -0.287 57.809 58.100 -0.006 0.000 1.547 92 Y CB 0.830 39.291 38.460 0.001 0.000 1.272 92 Y HN 0.540 nan 8.280 nan 0.000 0.596 93 P HA 0.009 nan 4.420 nan 0.000 0.249 93 P C -0.757 176.309 177.300 -0.391 0.000 1.229 93 P CA 0.482 62.949 63.100 -1.054 0.000 0.788 93 P CB 0.308 31.481 31.700 -0.878 0.000 1.072 94 N N 0.714 119.288 118.700 -0.210 0.000 3.188 94 N HA 0.085 4.826 4.740 0.001 0.000 0.279 94 N C -0.229 175.242 175.510 -0.065 0.000 1.213 94 N CA -0.110 52.877 53.050 -0.106 0.000 1.138 94 N CB -0.395 38.044 38.487 -0.079 0.000 1.417 94 N HN 0.113 nan 8.380 nan 0.000 0.526 95 c N 1.198 119.778 118.600 -0.033 0.000 2.637 95 c HA 0.601 5.172 4.570 0.001 0.000 0.418 95 c C 1.039 175.087 174.090 -0.071 0.000 1.319 95 c CA -0.609 55.705 56.329 -0.025 0.000 1.949 95 c CB -0.829 41.780 42.510 0.164 0.000 2.639 95 c HN 0.606 nan 8.230 nan 0.000 0.594 96 A N 3.160 125.781 122.820 -0.332 0.000 2.486 96 A HA 0.848 5.168 4.320 0.001 0.000 0.300 96 A C -1.560 175.701 177.584 -0.537 0.000 1.048 96 A CA -0.399 51.510 52.037 -0.213 0.000 0.696 96 A CB 0.887 19.823 19.000 -0.105 0.000 1.278 96 A HN 0.773 nan 8.150 nan 0.000 0.405 97 Y N 0.262 120.582 120.300 0.033 0.000 2.545 97 Y HA 0.623 5.173 4.550 0.000 0.000 0.348 97 Y C 0.094 176.025 175.900 0.051 0.000 1.002 97 Y CA -0.891 57.237 58.100 0.047 0.000 1.039 97 Y CB 2.173 40.671 38.460 0.064 0.000 1.271 97 Y HN 0.664 nan 8.280 nan 0.000 0.467 98 K N 0.895 121.412 120.400 0.195 0.000 2.201 98 K HA 0.452 4.772 4.320 0.001 0.000 0.278 98 K C -0.946 175.761 176.600 0.179 0.000 1.027 98 K CA -0.137 56.234 56.287 0.141 0.000 0.909 98 K CB 0.855 33.413 32.500 0.096 0.000 1.062 98 K HN 0.634 nan 8.250 nan 0.000 0.465 99 T N 3.838 118.483 114.554 0.150 0.000 2.767 99 T HA 0.354 4.705 4.350 0.001 0.000 0.288 99 T C -0.816 173.940 174.700 0.094 0.000 0.963 99 T CA -0.408 61.784 62.100 0.153 0.000 1.019 99 T CB 0.946 69.911 68.868 0.161 0.000 0.923 99 T HN 0.597 nan 8.240 nan 0.000 0.468 100 T N 3.784 118.388 114.554 0.083 0.000 2.847 100 T HA 0.378 4.728 4.350 0.001 0.000 0.291 100 T C -0.508 174.210 174.700 0.030 0.000 0.998 100 T CA -0.730 61.400 62.100 0.050 0.000 0.967 100 T CB 1.589 70.491 68.868 0.056 0.000 0.954 100 T HN 0.442 nan 8.240 nan 0.000 0.441 101 Q N 2.403 122.199 119.800 -0.007 0.000 2.230 101 Q HA 0.791 5.131 4.340 0.001 0.000 0.253 101 Q C -0.989 175.002 176.000 -0.015 0.000 0.919 101 Q CA -0.376 55.406 55.803 -0.036 0.000 0.908 101 Q CB 1.186 29.865 28.738 -0.099 0.000 1.245 101 Q HN 0.896 nan 8.270 nan 0.000 0.437 102 A N 3.560 126.378 122.820 -0.003 0.000 2.599 102 A HA 0.664 4.985 4.320 0.001 0.000 0.290 102 A C -1.525 176.064 177.584 0.009 0.000 1.101 102 A CA -0.905 51.137 52.037 0.007 0.000 0.674 102 A CB 1.447 20.464 19.000 0.029 0.000 1.277 102 A HN 0.735 nan 8.150 nan 0.000 0.419 103 N N 0.855 119.556 118.700 0.002 0.000 2.511 103 N HA 0.534 5.274 4.740 0.001 0.000 0.249 103 N C -0.983 174.514 175.510 -0.022 0.000 0.971 103 N CA -0.248 52.793 53.050 -0.014 0.000 0.938 103 N CB 0.956 39.426 38.487 -0.028 0.000 1.131 103 N HN 0.470 nan 8.380 nan 0.000 0.505 104 K N 1.105 121.492 120.400 -0.022 0.000 2.480 104 K HA 0.356 4.676 4.320 0.001 0.000 0.258 104 K C -0.907 175.646 176.600 -0.078 0.000 0.990 104 K CA -0.796 55.485 56.287 -0.009 0.000 0.857 104 K CB 1.297 33.846 32.500 0.082 0.000 1.384 104 K HN 0.531 nan 8.250 nan 0.000 0.446 105 H N 0.598 119.702 119.070 0.057 0.000 2.629 105 H HA 0.302 4.858 4.556 0.001 0.000 0.357 105 H C 0.292 175.640 175.328 0.032 0.000 1.121 105 H CA -0.115 55.959 56.048 0.044 0.000 1.406 105 H CB 0.524 30.304 29.762 0.029 0.000 1.456 105 H HN 0.417 nan 8.280 nan 0.000 0.579 106 I N -0.002 120.640 120.570 0.118 0.000 2.648 106 I HA 0.552 4.722 4.170 0.001 0.000 0.304 106 I C -0.790 175.248 176.117 -0.133 0.000 1.009 106 I CA -0.888 60.404 61.300 -0.014 0.000 1.114 106 I CB 1.856 39.901 38.000 0.074 0.000 1.293 106 I HN 0.376 nan 8.210 nan 0.000 0.449 107 I N 5.299 125.637 120.570 -0.386 0.000 2.466 107 I HA 0.569 4.739 4.170 0.001 0.000 0.289 107 I C -0.592 175.220 176.117 -0.509 0.000 1.026 107 I CA -0.942 60.162 61.300 -0.326 0.000 1.078 107 I CB 2.110 39.951 38.000 -0.264 0.000 1.249 107 I HN 0.591 nan 8.210 nan 0.000 0.429 108 V N 2.503 122.231 119.914 -0.311 0.000 3.078 108 V HA 0.937 5.058 4.120 0.001 0.000 0.311 108 V C -0.351 175.658 176.094 -0.141 0.000 1.138 108 V CA -0.725 61.394 62.300 -0.301 0.000 1.007 108 V CB 1.723 33.380 31.823 -0.276 0.000 1.045 108 V HN 0.759 nan 8.190 nan 0.000 0.432 109 A N 1.476 124.249 122.820 -0.078 0.000 2.303 109 A HA 0.852 5.172 4.320 0.001 0.000 0.317 109 A C -0.155 177.359 177.584 -0.116 0.000 1.149 109 A CA -0.342 51.697 52.037 0.003 0.000 0.822 109 A CB 0.797 19.874 19.000 0.128 0.000 1.131 109 A HN 1.273 nan 8.150 nan 0.000 0.493 110 c N 0.631 119.133 118.600 -0.164 0.000 2.707 110 c HA 0.877 5.447 4.570 0.001 0.000 0.313 110 c C -0.188 173.653 174.090 -0.415 0.000 1.209 110 c CA -0.514 55.506 56.329 -0.515 0.000 1.635 110 c CB 1.264 43.082 42.510 -1.155 0.000 2.206 110 c HN 0.973 nan 8.230 nan 0.000 0.485 111 E N 0.037 120.018 120.200 -0.364 0.000 2.407 111 E HA 0.585 4.935 4.350 0.001 0.000 0.279 111 E C -0.283 176.383 176.600 0.110 0.000 1.012 111 E CA -0.282 56.142 56.400 0.039 0.000 0.800 111 E CB 2.127 31.850 29.700 0.037 0.000 1.276 111 E HN 1.371 nan 8.360 nan 0.000 0.452 112 G N 1.729 110.662 108.800 0.221 0.000 2.660 112 G HA2 -0.185 3.775 3.960 0.001 0.000 0.247 112 G HA3 -0.185 3.775 3.960 0.001 0.000 0.247 112 G C -0.981 174.018 174.900 0.166 0.000 1.328 112 G CA -0.393 44.796 45.100 0.148 0.000 0.884 112 G HN 0.496 nan 8.290 nan 0.000 0.531 113 N N 1.144 119.894 118.700 0.083 0.000 2.581 113 N HA 0.446 5.186 4.740 0.001 0.000 0.279 113 N C -2.262 173.272 175.510 0.039 0.000 1.124 113 N CA -0.796 52.288 53.050 0.056 0.000 0.833 113 N CB 1.257 39.756 38.487 0.020 0.000 1.338 113 N HN 0.625 nan 8.380 nan 0.000 0.533 114 P HA 0.094 nan 4.420 nan 0.000 0.269 114 P C -0.819 176.541 177.300 0.099 0.000 1.209 114 P CA -0.010 63.122 63.100 0.053 0.000 0.776 114 P CB 0.462 32.180 31.700 0.029 0.000 0.876 115 Y N 2.805 123.067 120.300 -0.064 0.000 2.539 115 Y HA 0.348 4.899 4.550 0.001 0.000 0.352 115 Y C 0.209 176.037 175.900 -0.120 0.000 1.004 115 Y CA -0.378 57.669 58.100 -0.089 0.000 1.278 115 Y CB -0.159 38.234 38.460 -0.113 0.000 1.136 115 Y HN 0.231 nan 8.280 nan 0.000 0.528 116 V N 4.242 124.018 119.914 -0.230 0.000 3.102 116 V HA 0.749 4.869 4.120 0.001 0.000 0.312 116 V C -2.961 172.888 176.094 -0.409 0.000 1.135 116 V CA -3.333 58.801 62.300 -0.276 0.000 1.022 116 V CB 2.023 33.759 31.823 -0.145 0.000 1.056 116 V HN 0.465 nan 8.190 nan 0.000 0.436 117 P HA 0.357 nan 4.420 nan 0.000 0.271 117 P C 0.034 176.955 177.300 -0.632 0.000 1.216 117 P CA 0.203 62.836 63.100 -0.778 0.000 0.776 117 P CB 1.318 32.175 31.700 -1.404 0.000 0.881 118 V N 0.960 120.650 119.914 -0.373 0.000 3.380 118 V HA 0.153 4.274 4.120 0.001 0.000 0.277 118 V C -0.222 176.026 176.094 0.256 0.000 1.590 118 V CA 0.439 62.732 62.300 -0.011 0.000 1.019 118 V CB -0.229 31.568 31.823 -0.042 0.000 0.828 118 V HN 0.679 nan 8.190 nan 0.000 0.427 119 H N -1.123 117.998 119.070 0.085 0.000 2.996 119 H HA 0.482 5.039 4.556 0.001 0.000 0.368 119 H C -1.762 173.706 175.328 0.233 0.000 1.185 119 H CA -0.783 55.400 56.048 0.225 0.000 1.160 119 H CB 1.706 31.519 29.762 0.085 0.000 1.820 119 H HN -0.005 nan 8.280 nan 0.000 0.547 120 F N 4.104 123.743 119.950 -0.518 0.000 2.391 120 F HA 0.234 4.761 4.527 0.000 0.000 0.359 120 F C 0.379 175.636 175.800 -0.904 0.000 1.122 120 F CA -0.190 57.432 58.000 -0.630 0.000 1.120 120 F CB 1.103 39.460 39.000 -1.072 0.000 1.142 120 F HN 0.797 nan 8.300 nan 0.000 0.483 121 D N 3.467 123.257 120.400 -1.016 0.000 2.269 121 D HA 0.406 5.047 4.640 0.001 0.000 0.220 121 D C -0.352 175.758 176.300 -0.315 0.000 0.962 121 D CA 1.071 54.748 54.000 -0.539 0.000 0.884 121 D CB 0.511 41.146 40.800 -0.274 0.000 1.023 121 D HN 0.590 nan 8.370 nan 0.000 0.484 122 A N -1.047 121.455 122.820 -0.530 0.000 2.567 122 A HA 0.541 4.862 4.320 0.001 0.000 0.291 122 A C -1.422 176.053 177.584 -0.182 0.000 1.048 122 A CA -0.371 51.562 52.037 -0.173 0.000 0.661 122 A CB 0.745 19.689 19.000 -0.094 0.000 1.288 122 A HN 0.132 nan 8.150 nan 0.000 0.424 123 S N 0.086 115.847 115.700 0.101 0.000 2.449 123 S HA 0.783 5.253 4.470 0.001 0.000 0.310 123 S C 0.018 174.673 174.600 0.093 0.000 1.096 123 S CA 0.034 58.324 58.200 0.151 0.000 1.095 123 S CB 0.716 64.060 63.200 0.240 0.000 1.007 123 S HN 2.203 nan 8.310 nan 0.000 0.474 124 V N 0.000 119.971 119.914 0.096 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.354 62.300 0.090 0.000 1.235 124 V CB 0.000 31.849 31.823 0.043 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556