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 1uri_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQcEATIESN DAMQYNLKEM VVDKScKQFT VHLKHVGKMA KVAMGHNWVL DATA SEQUENCE TKEADKQGVA TDGMNAGLAQ DYVKAGDTRV IAHTKVIGGG ESDSVTFDVS DATA SEQUENCE KLTPGEAYAY FCSFPGHWAM QKGTLKLSN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.023 19.000 0.038 0.000 0.831 2 Q N -0.326 119.481 119.800 0.012 0.000 3.673 2 Q HA -0.008 4.340 4.340 0.013 0.000 0.121 2 Q C -1.609 174.398 176.000 0.011 0.000 0.935 2 Q CA 0.517 56.316 55.803 -0.007 0.000 1.349 2 Q CB -0.630 28.108 28.738 0.001 0.000 0.980 2 Q HN 0.867 nan 8.270 nan 0.000 0.618 3 c N 3.482 122.053 118.600 -0.050 0.000 2.429 3 c HA 0.524 5.102 4.570 0.013 0.000 0.310 3 c C 0.269 174.018 174.090 -0.569 0.000 1.446 3 c CA -0.222 56.069 56.329 -0.064 0.000 1.747 3 c CB -0.492 42.013 42.510 -0.008 0.000 2.865 3 c HN 0.394 nan 8.230 nan 0.000 0.554 4 E N 0.624 120.493 120.200 -0.551 0.000 2.331 4 E HA 0.710 5.068 4.350 0.013 0.000 0.275 4 E C -0.981 175.337 176.600 -0.469 0.000 0.895 4 E CA -0.290 55.663 56.400 -0.745 0.000 0.753 4 E CB 2.335 31.854 29.700 -0.301 0.000 1.216 4 E HN 0.393 nan 8.360 nan 0.000 0.434 5 A N 1.526 124.034 122.820 -0.519 0.000 2.515 5 A HA 0.701 5.030 4.320 0.013 0.000 0.298 5 A C -0.825 176.653 177.584 -0.177 0.000 1.059 5 A CA -0.627 51.309 52.037 -0.168 0.000 0.698 5 A CB 1.909 20.930 19.000 0.036 0.000 1.289 5 A HN 0.407 nan 8.150 nan 0.000 0.404 6 T N 1.969 116.502 114.554 -0.035 0.000 2.824 6 T HA 0.611 4.970 4.350 0.013 0.000 0.280 6 T C -0.457 174.195 174.700 -0.079 0.000 0.995 6 T CA -0.044 62.049 62.100 -0.013 0.000 1.009 6 T CB 0.834 69.724 68.868 0.036 0.000 0.955 6 T HN 0.590 nan 8.240 nan 0.000 0.452 7 I N 2.108 122.598 120.570 -0.132 0.000 2.582 7 I HA 0.450 4.628 4.170 0.013 0.000 0.292 7 I C -0.785 175.323 176.117 -0.016 0.000 1.066 7 I CA -0.725 60.507 61.300 -0.114 0.000 1.053 7 I CB 1.780 39.596 38.000 -0.308 0.000 1.241 7 I HN 0.593 nan 8.210 nan 0.000 0.421 8 E N 4.945 125.181 120.200 0.060 0.000 2.202 8 E HA 0.508 4.866 4.350 0.013 0.000 0.272 8 E C -1.120 175.562 176.600 0.135 0.000 0.951 8 E CA -0.741 55.711 56.400 0.087 0.000 0.813 8 E CB 2.048 31.785 29.700 0.060 0.000 1.151 8 E HN 0.619 nan 8.360 nan 0.000 0.398 9 S N 1.698 117.426 115.700 0.047 0.000 2.570 9 S HA 0.606 5.084 4.470 0.013 0.000 0.286 9 S C -0.494 173.980 174.600 -0.210 0.000 1.099 9 S CA -1.005 57.098 58.200 -0.161 0.000 0.913 9 S CB 1.541 64.553 63.200 -0.312 0.000 1.085 9 S HN 0.642 nan 8.310 nan 0.000 0.480 10 N N -0.155 118.402 118.700 -0.237 0.000 3.379 10 N HA 0.409 5.157 4.740 0.013 0.000 0.350 10 N C -1.197 174.314 175.510 0.002 0.000 1.553 10 N CA -0.857 52.149 53.050 -0.074 0.000 0.712 10 N CB -0.427 38.048 38.487 -0.020 0.000 1.880 10 N HN 0.452 nan 8.380 nan 0.000 0.648 11 D N -0.700 119.747 120.400 0.079 0.000 2.519 11 D HA 0.377 5.025 4.640 0.013 0.000 0.238 11 D C -0.206 176.115 176.300 0.036 0.000 1.192 11 D CA 0.245 54.309 54.000 0.106 0.000 0.835 11 D CB -0.266 40.592 40.800 0.097 0.000 0.975 11 D HN 0.608 nan 8.370 nan 0.000 0.490 12 A N -0.150 122.661 122.820 -0.015 0.000 2.569 12 A HA 0.241 4.569 4.320 0.013 0.000 0.284 12 A C 0.805 178.303 177.584 -0.144 0.000 0.948 12 A CA -0.302 51.696 52.037 -0.065 0.000 1.007 12 A CB -0.179 18.789 19.000 -0.053 0.000 1.232 12 A HN 0.165 nan 8.150 nan 0.000 0.530 13 M N -0.174 119.302 119.600 -0.207 0.000 2.297 13 M HA -0.219 4.269 4.480 0.013 0.000 0.200 13 M C -0.156 175.939 176.300 -0.342 0.000 0.414 13 M CA 1.414 56.498 55.300 -0.360 0.000 0.449 13 M CB -1.693 30.668 32.600 -0.398 0.000 1.436 13 M HN 0.842 nan 8.290 nan 0.000 0.912 14 Q N -1.482 118.096 119.800 -0.370 0.000 2.416 14 Q HA 0.711 5.059 4.340 0.013 0.000 0.281 14 Q C -1.491 174.320 176.000 -0.315 0.000 1.067 14 Q CA -1.176 54.456 55.803 -0.284 0.000 0.809 14 Q CB 1.645 30.306 28.738 -0.129 0.000 1.418 14 Q HN 0.214 nan 8.270 nan 0.000 0.411 15 Y N 0.916 121.201 120.300 -0.025 0.000 2.419 15 Y HA 0.199 4.759 4.550 0.017 0.000 0.328 15 Y C 1.249 177.173 175.900 0.040 0.000 1.162 15 Y CA -0.719 57.399 58.100 0.029 0.000 1.174 15 Y CB 1.376 39.946 38.460 0.183 0.000 1.228 15 Y HN 0.902 nan 8.280 nan 0.000 0.473 16 N N 0.324 119.151 118.700 0.211 0.000 2.494 16 N HA 0.050 4.798 4.740 0.013 0.000 0.182 16 N C -0.726 174.875 175.510 0.151 0.000 1.076 16 N CA 0.454 53.584 53.050 0.133 0.000 0.908 16 N CB 0.198 38.736 38.487 0.086 0.000 0.967 16 N HN 0.373 nan 8.380 nan 0.000 0.449 17 L N 0.703 122.054 121.223 0.213 0.000 2.356 17 L HA 0.375 4.723 4.340 0.013 0.000 0.277 17 L C 0.139 177.205 176.870 0.327 0.000 0.996 17 L CA -1.018 53.948 54.840 0.211 0.000 0.822 17 L CB 2.105 44.258 42.059 0.156 0.000 1.256 17 L HN 0.032 nan 8.230 nan 0.000 0.413 18 K N 0.634 121.182 120.400 0.247 0.000 2.352 18 K HA 0.140 4.468 4.320 0.013 0.000 0.194 18 K C -0.069 176.652 176.600 0.202 0.000 1.038 18 K CA 0.144 56.554 56.287 0.206 0.000 1.023 18 K CB 0.229 32.797 32.500 0.114 0.000 0.840 18 K HN 0.630 nan 8.250 nan 0.000 0.519 19 E N -0.014 120.343 120.200 0.262 0.000 2.390 19 E HA 0.528 4.886 4.350 0.013 0.000 0.277 19 E C -1.175 175.599 176.600 0.290 0.000 0.939 19 E CA -0.939 55.625 56.400 0.273 0.000 0.769 19 E CB 1.623 31.411 29.700 0.148 0.000 1.251 19 E HN -0.021 nan 8.360 nan 0.000 0.450 20 M N 1.849 121.638 119.600 0.315 0.000 2.393 20 M HA 0.452 4.940 4.480 0.013 0.000 0.299 20 M C -1.467 174.900 176.300 0.112 0.000 1.103 20 M CA -1.134 54.278 55.300 0.187 0.000 0.910 20 M CB 2.700 35.393 32.600 0.155 0.000 1.659 20 M HN 0.401 nan 8.290 nan 0.000 0.445 21 V N 3.445 123.381 119.914 0.037 0.000 2.409 21 V HA 0.406 4.534 4.120 0.013 0.000 0.291 21 V C -0.433 175.572 176.094 -0.148 0.000 1.020 21 V CA -0.812 61.477 62.300 -0.018 0.000 0.848 21 V CB 1.884 33.719 31.823 0.020 0.000 0.990 21 V HN 0.627 nan 8.190 nan 0.000 0.430 22 V N 3.999 123.749 119.914 -0.274 0.000 2.406 22 V HA 0.218 4.346 4.120 0.013 0.000 0.272 22 V C 0.180 176.173 176.094 -0.168 0.000 1.043 22 V CA -0.390 61.617 62.300 -0.488 0.000 0.915 22 V CB 1.494 32.965 31.823 -0.587 0.000 0.988 22 V HN 0.960 nan 8.190 nan 0.000 0.466 23 D N 3.466 123.828 120.400 -0.063 0.000 2.389 23 D HA 0.138 4.786 4.640 0.013 0.000 0.247 23 D C 1.099 177.395 176.300 -0.006 0.000 1.128 23 D CA -0.090 53.907 54.000 -0.005 0.000 0.884 23 D CB 0.934 41.755 40.800 0.034 0.000 1.194 23 D HN 0.457 nan 8.370 nan 0.000 0.441 24 K N 0.844 121.244 120.400 0.000 0.000 2.519 24 K HA -0.088 4.240 4.320 0.013 0.000 0.196 24 K C 1.370 177.976 176.600 0.010 0.000 1.041 24 K CA 0.827 57.118 56.287 0.005 0.000 0.954 24 K CB 0.020 32.527 32.500 0.010 0.000 0.774 24 K HN 0.433 nan 8.250 nan 0.000 0.480 25 S N -0.530 115.178 115.700 0.013 0.000 2.593 25 S HA 0.039 4.517 4.470 0.013 0.000 0.217 25 S C 0.611 175.219 174.600 0.013 0.000 0.966 25 S CA -0.521 57.687 58.200 0.013 0.000 0.914 25 S CB -0.400 62.807 63.200 0.013 0.000 0.776 25 S HN 0.099 nan 8.310 nan 0.000 0.523 26 c N 2.175 120.786 118.600 0.019 0.000 2.369 26 c HA 0.468 5.046 4.570 0.013 0.000 0.358 26 c C 1.594 175.687 174.090 0.004 0.000 1.274 26 c CA -0.682 55.661 56.329 0.022 0.000 1.935 26 c CB 0.799 43.352 42.510 0.072 0.000 2.431 26 c HN 0.620 nan 8.230 nan 0.000 0.545 27 K N 0.961 121.356 120.400 -0.007 0.000 2.242 27 K HA 0.084 4.412 4.320 0.013 0.000 0.200 27 K C 0.554 177.137 176.600 -0.029 0.000 1.050 27 K CA 0.962 57.242 56.287 -0.011 0.000 0.981 27 K CB 0.248 32.742 32.500 -0.010 0.000 0.795 27 K HN 0.743 nan 8.250 nan 0.000 0.477 28 Q N -0.716 119.050 119.800 -0.056 0.000 2.451 28 Q HA 0.325 4.673 4.340 0.013 0.000 0.281 28 Q C -1.705 174.203 176.000 -0.154 0.000 1.099 28 Q CA -0.889 54.842 55.803 -0.120 0.000 0.806 28 Q CB 2.183 30.851 28.738 -0.117 0.000 1.419 28 Q HN -0.020 nan 8.270 nan 0.000 0.427 29 F N 0.105 119.708 119.950 -0.578 0.000 2.565 29 F HA 0.486 5.021 4.527 0.013 0.000 0.313 29 F C -0.999 174.411 175.800 -0.649 0.000 1.091 29 F CA -0.247 57.384 58.000 -0.614 0.000 0.915 29 F CB 2.220 40.772 39.000 -0.746 0.000 1.208 29 F HN 0.325 nan 8.300 nan 0.000 0.453 30 T N 4.844 118.792 114.554 -1.011 0.000 2.829 30 T HA 0.589 4.947 4.350 0.013 0.000 0.280 30 T C -1.136 172.963 174.700 -1.003 0.000 0.999 30 T CA -0.557 61.078 62.100 -0.774 0.000 0.983 30 T CB 1.633 70.145 68.868 -0.593 0.000 0.968 30 T HN 0.336 nan 8.240 nan 0.000 0.446 31 V N 4.203 123.690 119.914 -0.712 0.000 2.370 31 V HA 0.347 4.475 4.120 0.013 0.000 0.283 31 V C -0.704 174.960 176.094 -0.717 0.000 1.023 31 V CA -0.894 60.938 62.300 -0.780 0.000 0.857 31 V CB 0.823 32.057 31.823 -0.982 0.000 0.985 31 V HN 0.906 nan 8.190 nan 0.000 0.443 32 H N 4.551 123.410 119.070 -0.352 0.000 2.581 32 H HA 0.537 5.100 4.556 0.013 0.000 0.308 32 H C -0.415 174.778 175.328 -0.224 0.000 1.040 32 H CA -0.591 55.317 56.048 -0.234 0.000 1.231 32 H CB 1.197 30.855 29.762 -0.173 0.000 1.396 32 H HN 0.519 nan 8.280 nan 0.000 0.467 33 L N 3.521 124.688 121.223 -0.093 0.000 2.305 33 L HA 0.327 4.675 4.340 0.013 0.000 0.281 33 L C -0.623 176.282 176.870 0.059 0.000 1.085 33 L CA -0.142 54.675 54.840 -0.039 0.000 0.813 33 L CB 0.430 42.508 42.059 0.032 0.000 1.157 33 L HN 0.522 nan 8.230 nan 0.000 0.436 34 K N 3.890 124.337 120.400 0.078 0.000 2.292 34 K HA 0.313 4.641 4.320 0.013 0.000 0.257 34 K C -1.261 175.442 176.600 0.173 0.000 0.940 34 K CA -0.882 55.469 56.287 0.107 0.000 0.811 34 K CB 1.508 34.049 32.500 0.068 0.000 1.120 34 K HN 0.544 nan 8.250 nan 0.000 0.428 35 H N 3.249 122.380 119.070 0.102 0.000 2.641 35 H HA 0.138 4.698 4.556 0.006 0.000 0.295 35 H C 0.311 175.689 175.328 0.083 0.000 1.070 35 H CA -0.418 55.708 56.048 0.130 0.000 1.257 35 H CB 0.740 30.590 29.762 0.146 0.000 1.393 35 H HN 0.447 nan 8.280 nan 0.000 0.464 36 V N 2.888 122.955 119.914 0.254 0.000 3.596 36 V HA 0.416 4.544 4.120 0.013 0.000 0.289 36 V C 1.199 177.410 176.094 0.194 0.000 1.336 36 V CA 0.189 62.592 62.300 0.173 0.000 1.137 36 V CB -0.212 31.667 31.823 0.093 0.000 0.966 36 V HN 0.602 nan 8.190 nan 0.000 0.428 37 G N 1.579 110.605 108.800 0.377 0.000 2.553 37 G HA2 0.377 4.345 3.960 0.013 0.000 0.278 37 G HA3 0.377 4.345 3.960 0.013 0.000 0.278 37 G C 0.497 175.482 174.900 0.142 0.000 1.349 37 G CA 0.023 45.295 45.100 0.286 0.000 1.037 37 G HN 0.648 nan 8.290 nan 0.000 0.508 38 K N -1.819 118.628 120.400 0.077 0.000 2.501 38 K HA 0.334 4.662 4.320 0.013 0.000 0.204 38 K C 0.357 176.943 176.600 -0.023 0.000 1.067 38 K CA -0.310 55.980 56.287 0.006 0.000 1.060 38 K CB 0.415 32.926 32.500 0.018 0.000 0.873 38 K HN 0.308 nan 8.250 nan 0.000 0.540 39 M N 1.834 121.423 119.600 -0.019 0.000 2.409 39 M HA 0.435 4.923 4.480 0.013 0.000 0.329 39 M C 0.064 176.291 176.300 -0.122 0.000 1.180 39 M CA -0.711 54.567 55.300 -0.038 0.000 1.053 39 M CB 1.703 34.308 32.600 0.010 0.000 1.586 39 M HN 0.231 nan 8.290 nan 0.000 0.461 40 A N 1.652 124.427 122.820 -0.076 0.000 2.366 40 A HA 0.189 4.518 4.320 0.013 0.000 0.249 40 A C 0.924 178.461 177.584 -0.079 0.000 1.084 40 A CA -0.401 51.591 52.037 -0.076 0.000 0.794 40 A CB 0.259 19.246 19.000 -0.022 0.000 1.034 40 A HN 0.974 nan 8.150 nan 0.000 0.491 41 K N 1.199 121.566 120.400 -0.055 0.000 2.362 41 K HA -0.056 4.272 4.320 0.013 0.000 0.200 41 K C 1.242 177.909 176.600 0.111 0.000 1.046 41 K CA 1.262 57.533 56.287 -0.027 0.000 0.952 41 K CB -0.487 32.043 32.500 0.050 0.000 0.753 41 K HN 0.352 nan 8.250 nan 0.000 0.466 42 V N 1.080 121.069 119.914 0.125 0.000 2.490 42 V HA -0.201 3.928 4.120 0.013 0.000 0.250 42 V C 2.118 178.355 176.094 0.238 0.000 1.061 42 V CA 2.120 64.536 62.300 0.193 0.000 1.064 42 V CB -0.144 31.745 31.823 0.110 0.000 0.670 42 V HN 0.531 nan 8.190 nan 0.000 0.461 43 A N -1.147 121.747 122.820 0.123 0.000 1.993 43 A HA 0.365 4.693 4.320 0.013 0.000 0.207 43 A C 1.532 179.131 177.584 0.025 0.000 1.224 43 A CA 1.006 53.104 52.037 0.103 0.000 0.749 43 A CB 0.028 19.059 19.000 0.052 0.000 0.884 43 A HN 0.539 nan 8.150 nan 0.000 0.467 44 M N 0.308 119.800 119.600 -0.180 0.000 4.389 44 M HA 0.377 4.865 4.480 0.013 0.000 0.505 44 M C 0.055 175.939 176.300 -0.692 0.000 2.125 44 M CA -0.623 54.455 55.300 -0.371 0.000 0.468 44 M CB 0.386 32.929 32.600 -0.095 0.000 1.449 44 M HN 0.209 nan 8.290 nan 0.000 0.568 45 G N 0.740 108.810 108.800 -1.218 0.000 2.527 45 G HA2 0.484 4.452 3.960 0.013 0.000 0.248 45 G HA3 0.484 4.452 3.960 0.013 0.000 0.248 45 G C -0.866 173.552 174.900 -0.802 0.000 1.231 45 G CA -0.060 44.579 45.100 -0.768 0.000 0.838 45 G HN 0.631 nan 8.290 nan 0.000 0.570 46 H N 0.282 119.390 119.070 0.064 0.000 2.806 46 H HA 0.361 4.924 4.556 0.010 0.000 0.367 46 H C -0.173 175.315 175.328 0.267 0.000 1.136 46 H CA -0.742 55.399 56.048 0.155 0.000 1.178 46 H CB 2.462 32.279 29.762 0.091 0.000 1.718 46 H HN 0.708 nan 8.280 nan 0.000 0.540 47 N N 0.452 119.427 118.700 0.460 0.000 3.038 47 N HA 0.291 5.039 4.740 0.013 0.000 0.307 47 N C -1.538 174.274 175.510 0.503 0.000 1.441 47 N CA -0.946 52.355 53.050 0.418 0.000 0.772 47 N CB 1.847 40.545 38.487 0.353 0.000 1.651 47 N HN 0.635 nan 8.380 nan 0.000 0.593 48 W N 0.387 121.806 121.300 0.197 0.000 2.830 48 W HA 0.682 5.349 4.660 0.011 0.000 0.335 48 W C -2.082 174.444 176.519 0.013 0.000 1.043 48 W CA -0.544 56.874 57.345 0.122 0.000 1.239 48 W CB 1.319 30.777 29.460 -0.004 0.000 1.378 48 W HN 0.352 nan 8.180 nan 0.000 0.456 49 V N 7.452 127.098 119.914 -0.445 0.000 2.540 49 V HA 0.486 4.614 4.120 0.013 0.000 0.302 49 V C -0.997 174.591 176.094 -0.844 0.000 1.035 49 V CA -0.977 60.984 62.300 -0.565 0.000 0.873 49 V CB 1.448 32.797 31.823 -0.792 0.000 0.992 49 V HN 0.442 nan 8.190 nan 0.000 0.428 50 L N 5.579 126.449 121.223 -0.588 0.000 2.313 50 L HA 0.911 5.259 4.340 0.013 0.000 0.283 50 L C 0.153 176.923 176.870 -0.167 0.000 1.013 50 L CA 0.567 55.119 54.840 -0.480 0.000 0.816 50 L CB 1.771 43.500 42.059 -0.549 0.000 1.236 50 L HN 0.968 nan 8.230 nan 0.000 0.419 51 T N 0.862 115.436 114.554 0.033 0.000 2.812 51 T HA 0.565 4.923 4.350 0.013 0.000 0.294 51 T C -0.368 174.467 174.700 0.225 0.000 1.159 51 T CA -1.083 61.101 62.100 0.140 0.000 1.008 51 T CB 1.025 70.035 68.868 0.236 0.000 1.289 51 T HN 0.520 nan 8.240 nan 0.000 0.514 52 K N 0.740 121.257 120.400 0.195 0.000 2.258 52 K HA 0.218 4.546 4.320 0.013 0.000 0.264 52 K C 1.122 177.748 176.600 0.044 0.000 1.007 52 K CA -0.376 55.977 56.287 0.111 0.000 0.941 52 K CB 0.672 33.197 32.500 0.041 0.000 0.966 52 K HN 0.758 nan 8.250 nan 0.000 0.480 53 E N 2.033 122.215 120.200 -0.030 0.000 2.085 53 E HA -0.230 4.128 4.350 0.013 0.000 0.194 53 E C 1.649 178.224 176.600 -0.041 0.000 0.994 53 E CA 1.991 58.369 56.400 -0.036 0.000 0.801 53 E CB -0.121 29.535 29.700 -0.073 0.000 0.743 53 E HN 0.693 nan 8.360 nan 0.000 0.453 54 A N 0.387 123.182 122.820 -0.043 0.000 2.070 54 A HA -0.155 4.173 4.320 0.013 0.000 0.220 54 A C 1.389 178.947 177.584 -0.043 0.000 1.159 54 A CA 1.749 53.761 52.037 -0.041 0.000 0.656 54 A CB -0.263 18.716 19.000 -0.036 0.000 0.800 54 A HN 0.200 nan 8.150 nan 0.000 0.453 55 D N -1.031 119.353 120.400 -0.028 0.000 2.349 55 D HA 0.017 4.665 4.640 0.013 0.000 0.214 55 D C 1.609 177.864 176.300 -0.075 0.000 1.063 55 D CA 0.350 54.331 54.000 -0.031 0.000 0.847 55 D CB 0.050 40.859 40.800 0.015 0.000 0.933 55 D HN 0.592 nan 8.370 nan 0.000 0.513 56 K N 1.245 121.565 120.400 -0.134 0.000 2.015 56 K HA -0.262 4.066 4.320 0.013 0.000 0.216 56 K C 1.968 178.238 176.600 -0.550 0.000 1.052 56 K CA 1.511 57.554 56.287 -0.406 0.000 0.937 56 K CB 0.046 32.314 32.500 -0.387 0.000 0.719 56 K HN 0.014 nan 8.250 nan 0.000 0.446 57 Q N -0.605 118.927 119.800 -0.446 0.000 2.084 57 Q HA -0.121 4.227 4.340 0.013 0.000 0.202 57 Q C 2.025 177.684 176.000 -0.569 0.000 0.978 57 Q CA 1.790 57.158 55.803 -0.724 0.000 0.844 57 Q CB -0.281 28.206 28.738 -0.418 0.000 0.898 57 Q HN 0.551 nan 8.270 nan 0.000 0.426 58 G N -0.063 108.550 108.800 -0.311 0.000 2.421 58 G HA2 -0.214 3.754 3.960 0.013 0.000 0.216 58 G HA3 -0.214 3.754 3.960 0.013 0.000 0.216 58 G C 1.418 176.210 174.900 -0.180 0.000 1.171 58 G CA 0.909 45.882 45.100 -0.212 0.000 0.775 58 G HN 0.294 nan 8.290 nan 0.000 0.543 59 V N 1.525 121.364 119.914 -0.124 0.000 2.343 59 V HA -0.133 3.995 4.120 0.013 0.000 0.247 59 V C 3.319 179.401 176.094 -0.021 0.000 1.051 59 V CA 2.007 64.302 62.300 -0.009 0.000 1.036 59 V CB -0.733 31.185 31.823 0.160 0.000 0.654 59 V HN 0.481 nan 8.190 nan 0.000 0.451 60 A N -0.521 122.201 122.820 -0.164 0.000 1.902 60 A HA -0.220 4.108 4.320 0.013 0.000 0.217 60 A C 2.403 179.797 177.584 -0.316 0.000 1.181 60 A CA 2.558 54.446 52.037 -0.247 0.000 0.623 60 A CB -0.881 17.608 19.000 -0.850 0.000 0.818 60 A HN 0.503 nan 8.150 nan 0.000 0.443 61 T N -0.008 114.309 114.554 -0.396 0.000 2.732 61 T HA -0.093 4.265 4.350 0.013 0.000 0.261 61 T C 1.530 176.147 174.700 -0.138 0.000 1.040 61 T CA 1.399 63.335 62.100 -0.274 0.000 1.145 61 T CB -0.394 68.303 68.868 -0.285 0.000 0.866 61 T HN 0.425 nan 8.240 nan 0.000 0.427 62 D N 0.875 121.209 120.400 -0.110 0.000 2.178 62 D HA -0.020 4.628 4.640 0.013 0.000 0.201 62 D C 2.291 178.576 176.300 -0.026 0.000 0.980 62 D CA 1.024 54.989 54.000 -0.059 0.000 0.842 62 D CB -0.665 40.104 40.800 -0.052 0.000 0.948 62 D HN 0.470 nan 8.370 nan 0.000 0.472 63 G N 0.849 109.640 108.800 -0.016 0.000 2.418 63 G HA2 -0.273 3.696 3.960 0.013 0.000 0.217 63 G HA3 -0.273 3.696 3.960 0.013 0.000 0.217 63 G C 1.579 176.555 174.900 0.126 0.000 1.158 63 G CA 0.661 45.787 45.100 0.043 0.000 0.771 63 G HN 0.215 nan 8.290 nan 0.000 0.545 64 M N 0.810 120.439 119.600 0.049 0.000 2.106 64 M HA -0.108 4.380 4.480 0.013 0.000 0.259 64 M C 1.857 178.232 176.300 0.125 0.000 1.068 64 M CA 1.494 56.818 55.300 0.041 0.000 1.100 64 M CB -0.179 32.375 32.600 -0.077 0.000 1.351 64 M HN 0.128 nan 8.290 nan 0.000 0.404 65 N N 0.510 119.239 118.700 0.048 0.000 2.512 65 N HA 0.011 4.759 4.740 0.013 0.000 0.183 65 N C 1.377 176.899 175.510 0.020 0.000 1.073 65 N CA 1.136 54.202 53.050 0.027 0.000 0.911 65 N CB -0.287 38.197 38.487 -0.006 0.000 0.964 65 N HN 0.443 nan 8.380 nan 0.000 0.447 66 A N 0.154 122.988 122.820 0.024 0.000 2.072 66 A HA 0.442 4.770 4.320 0.013 0.000 0.216 66 A C 1.122 178.631 177.584 -0.124 0.000 1.156 66 A CA 0.919 52.932 52.037 -0.040 0.000 0.701 66 A CB -0.316 18.656 19.000 -0.046 0.000 0.816 66 A HN 0.357 nan 8.150 nan 0.000 0.458 67 G N -2.205 106.473 108.800 -0.204 0.000 2.663 67 G HA2 0.031 3.999 3.960 0.013 0.000 0.686 67 G HA3 0.031 3.999 3.960 0.013 0.000 0.686 67 G C 0.187 174.471 174.900 -1.028 0.000 1.288 67 G CA -0.156 44.685 45.100 -0.430 0.000 0.836 67 G HN 0.961 nan 8.290 nan 0.000 0.584 68 L N 0.885 121.546 121.223 -0.937 0.000 2.056 68 L HA 0.338 4.686 4.340 0.013 0.000 0.207 68 L C 3.104 179.757 176.870 -0.361 0.000 1.078 68 L CA 3.333 57.709 54.840 -0.775 0.000 0.749 68 L CB -0.951 40.961 42.059 -0.246 0.000 0.901 68 L HN 1.610 nan 8.230 nan 0.000 0.433 69 A N -1.368 121.315 122.820 -0.229 0.000 2.019 69 A HA -0.176 4.152 4.320 0.013 0.000 0.219 69 A C 1.937 179.457 177.584 -0.107 0.000 1.164 69 A CA 1.289 53.255 52.037 -0.119 0.000 0.644 69 A CB -0.450 18.501 19.000 -0.083 0.000 0.805 69 A HN 0.585 nan 8.150 nan 0.000 0.449 70 Q N 0.029 119.731 119.800 -0.164 0.000 2.322 70 Q HA 0.033 4.381 4.340 0.013 0.000 0.203 70 Q C -0.552 175.393 176.000 -0.093 0.000 0.923 70 Q CA 0.306 56.043 55.803 -0.109 0.000 0.949 70 Q CB -0.077 28.593 28.738 -0.113 0.000 1.039 70 Q HN 0.640 nan 8.270 nan 0.000 0.496 71 D N -0.207 120.135 120.400 -0.097 0.000 2.882 71 D HA -0.245 4.403 4.640 0.013 0.000 0.229 71 D C -0.704 175.647 176.300 0.086 0.000 1.167 71 D CA 0.537 54.554 54.000 0.028 0.000 0.759 71 D CB -1.393 39.490 40.800 0.138 0.000 1.088 71 D HN 0.370 nan 8.370 nan 0.000 0.425 72 Y N -3.194 117.101 120.300 -0.008 0.000 3.225 72 Y HA -0.264 4.294 4.550 0.013 0.000 0.211 72 Y C 0.131 175.989 175.900 -0.071 0.000 1.223 72 Y CA 0.553 58.628 58.100 -0.043 0.000 1.284 72 Y CB -1.481 36.958 38.460 -0.035 0.000 1.367 72 Y HN 0.107 nan 8.280 nan 0.000 0.566 73 V N 0.202 120.096 119.914 -0.034 0.000 2.686 73 V HA 0.248 4.376 4.120 0.013 0.000 0.306 73 V C 0.118 176.146 176.094 -0.109 0.000 1.065 73 V CA -1.949 60.266 62.300 -0.142 0.000 0.894 73 V CB 2.198 33.733 31.823 -0.479 0.000 1.004 73 V HN 0.145 nan 8.190 nan 0.000 0.424 74 K N 3.293 123.651 120.400 -0.070 0.000 2.416 74 K HA 0.516 4.844 4.320 0.013 0.000 0.283 74 K C 0.410 176.987 176.600 -0.038 0.000 1.037 74 K CA -0.083 56.177 56.287 -0.044 0.000 0.995 74 K CB 0.811 33.294 32.500 -0.029 0.000 0.938 74 K HN 0.934 nan 8.250 nan 0.000 0.475 75 A N 3.434 126.242 122.820 -0.019 0.000 2.548 75 A HA 0.283 4.611 4.320 0.013 0.000 0.247 75 A C 1.163 178.757 177.584 0.015 0.000 1.067 75 A CA 0.712 52.754 52.037 0.008 0.000 0.757 75 A CB -0.549 18.456 19.000 0.009 0.000 0.996 75 A HN 1.130 nan 8.150 nan 0.000 0.504 76 G N 2.046 110.867 108.800 0.035 0.000 2.168 76 G HA2 -0.239 3.729 3.960 0.013 0.000 0.257 76 G HA3 -0.239 3.729 3.960 0.013 0.000 0.257 76 G C 0.111 175.025 174.900 0.023 0.000 0.997 76 G CA 0.433 45.552 45.100 0.032 0.000 0.708 76 G HN 1.080 nan 8.290 nan 0.000 0.520 77 D N 0.935 121.345 120.400 0.017 0.000 2.412 77 D HA 0.258 4.906 4.640 0.013 0.000 0.257 77 D C 2.087 178.400 176.300 0.021 0.000 1.217 77 D CA 0.784 54.790 54.000 0.010 0.000 0.897 77 D CB 0.577 41.375 40.800 -0.004 0.000 1.132 77 D HN 0.369 nan 8.370 nan 0.000 0.493 78 T N 1.850 116.415 114.554 0.018 0.000 2.962 78 T HA -0.120 4.239 4.350 0.013 0.000 0.270 78 T C 1.652 176.367 174.700 0.025 0.000 1.088 78 T CA 0.703 62.816 62.100 0.022 0.000 1.127 78 T CB 0.009 68.887 68.868 0.018 0.000 0.883 78 T HN 0.383 nan 8.240 nan 0.000 0.493 79 R N 0.686 121.200 120.500 0.024 0.000 2.276 79 R HA 0.199 4.547 4.340 0.013 0.000 0.203 79 R C 0.031 176.354 176.300 0.038 0.000 1.017 79 R CA 0.059 56.179 56.100 0.032 0.000 1.010 79 R CB -0.049 30.268 30.300 0.029 0.000 0.900 79 R HN 0.299 nan 8.270 nan 0.000 0.469 80 V N 1.912 121.845 119.914 0.031 0.000 2.368 80 V HA 0.077 4.205 4.120 0.013 0.000 0.266 80 V C 1.416 177.513 176.094 0.005 0.000 1.045 80 V CA -0.038 62.276 62.300 0.024 0.000 0.899 80 V CB 1.145 32.995 31.823 0.046 0.000 1.006 80 V HN 0.190 nan 8.190 nan 0.000 0.470 81 I N 3.479 124.015 120.570 -0.058 0.000 2.286 81 I HA 0.101 4.279 4.170 0.013 0.000 0.245 81 I C 1.111 177.137 176.117 -0.151 0.000 1.104 81 I CA 1.361 62.584 61.300 -0.130 0.000 1.397 81 I CB 0.122 37.967 38.000 -0.258 0.000 1.072 81 I HN 0.724 nan 8.210 nan 0.000 0.417 82 A N -0.285 122.450 122.820 -0.142 0.000 2.605 82 A HA 0.649 4.977 4.320 0.013 0.000 0.294 82 A C -1.357 176.292 177.584 0.108 0.000 1.062 82 A CA -0.495 51.518 52.037 -0.040 0.000 0.682 82 A CB 0.905 19.828 19.000 -0.129 0.000 1.278 82 A HN 0.461 nan 8.150 nan 0.000 0.410 83 H N -1.369 117.763 119.070 0.104 0.000 3.037 83 H HA 0.804 5.368 4.556 0.013 0.000 0.355 83 H C -0.137 175.301 175.328 0.183 0.000 1.263 83 H CA -0.080 56.056 56.048 0.146 0.000 1.129 83 H CB 0.999 30.790 29.762 0.049 0.000 1.861 83 H HN 0.931 nan 8.280 nan 0.000 0.546 84 T N -0.811 113.917 114.554 0.290 0.000 2.852 84 T HA 0.449 4.807 4.350 0.013 0.000 0.281 84 T C 0.172 175.039 174.700 0.278 0.000 0.993 84 T CA -1.102 61.108 62.100 0.183 0.000 0.933 84 T CB 0.935 69.927 68.868 0.207 0.000 1.187 84 T HN 0.644 nan 8.240 nan 0.000 0.559 85 K N -0.192 120.327 120.400 0.198 0.000 2.102 85 K HA 0.522 4.850 4.320 0.013 0.000 0.244 85 K C -0.610 176.132 176.600 0.237 0.000 1.021 85 K CA -0.804 55.609 56.287 0.209 0.000 0.913 85 K CB 0.796 33.378 32.500 0.137 0.000 1.062 85 K HN 0.318 nan 8.250 nan 0.000 0.485 86 V N 3.617 123.672 119.914 0.234 0.000 2.455 86 V HA 0.147 4.275 4.120 0.013 0.000 0.273 86 V C 0.138 176.354 176.094 0.204 0.000 1.045 86 V CA -0.123 62.339 62.300 0.270 0.000 0.976 86 V CB -0.139 31.890 31.823 0.342 0.000 0.993 86 V HN 0.507 nan 8.190 nan 0.000 0.475 87 I N 2.642 123.339 120.570 0.211 0.000 2.693 87 I HA 0.972 5.150 4.170 0.013 0.000 0.303 87 I C 0.475 176.666 176.117 0.123 0.000 1.025 87 I CA -0.601 60.794 61.300 0.158 0.000 1.086 87 I CB 1.998 40.103 38.000 0.175 0.000 1.268 87 I HN 0.557 nan 8.210 nan 0.000 0.440 88 G N 1.918 110.701 108.800 -0.028 0.000 2.552 88 G HA2 0.580 4.549 3.960 0.013 0.000 0.318 88 G HA3 0.580 4.549 3.960 0.013 0.000 0.318 88 G C -0.089 174.469 174.900 -0.570 0.000 1.240 88 G CA -0.810 44.129 45.100 -0.269 0.000 1.002 88 G HN 1.013 nan 8.290 nan 0.000 0.493 89 G N -1.850 106.435 108.800 -0.859 0.000 2.414 89 G HA2 0.485 4.453 3.960 0.013 0.000 0.236 89 G HA3 0.485 4.453 3.960 0.013 0.000 0.236 89 G C 1.252 176.031 174.900 -0.201 0.000 1.293 89 G CA 0.872 45.605 45.100 -0.611 0.000 0.869 89 G HN 2.001 nan 8.290 nan 0.000 0.556 90 G N 1.015 109.778 108.800 -0.062 0.000 2.159 90 G HA2 -0.229 3.740 3.960 0.013 0.000 0.256 90 G HA3 -0.229 3.740 3.960 0.013 0.000 0.256 90 G C 0.221 175.123 174.900 0.003 0.000 0.977 90 G CA 0.766 45.860 45.100 -0.011 0.000 0.652 90 G HN 0.818 nan 8.290 nan 0.000 0.531 91 E N -0.188 120.022 120.200 0.017 0.000 2.249 91 E HA 0.729 5.087 4.350 0.013 0.000 0.263 91 E C 0.095 176.740 176.600 0.076 0.000 0.950 91 E CA -0.162 56.260 56.400 0.037 0.000 0.827 91 E CB 1.736 31.454 29.700 0.030 0.000 1.220 91 E HN 0.481 nan 8.360 nan 0.000 0.411 92 S N 0.266 116.002 115.700 0.059 0.000 2.627 92 S HA 0.695 5.173 4.470 0.013 0.000 0.283 92 S C -1.323 173.315 174.600 0.062 0.000 1.127 92 S CA -0.957 57.282 58.200 0.065 0.000 0.863 92 S CB 2.157 65.377 63.200 0.033 0.000 1.121 92 S HN 0.479 nan 8.310 nan 0.000 0.479 93 D N -0.650 119.789 120.400 0.065 0.000 2.736 93 D HA 0.672 5.320 4.640 0.013 0.000 0.223 93 D C -1.378 174.939 176.300 0.029 0.000 1.231 93 D CA -0.080 53.952 54.000 0.053 0.000 0.818 93 D CB 2.435 43.280 40.800 0.076 0.000 1.587 93 D HN 0.553 nan 8.370 nan 0.000 0.463 94 S N 0.460 116.166 115.700 0.011 0.000 2.568 94 S HA 0.776 5.254 4.470 0.013 0.000 0.293 94 S C -1.379 173.184 174.600 -0.061 0.000 1.089 94 S CA -0.762 57.412 58.200 -0.043 0.000 0.945 94 S CB 1.993 65.210 63.200 0.029 0.000 1.077 94 S HN 0.395 nan 8.310 nan 0.000 0.485 95 V N 1.957 121.808 119.914 -0.105 0.000 2.760 95 V HA 0.703 4.831 4.120 0.013 0.000 0.309 95 V C -1.046 175.033 176.094 -0.024 0.000 1.077 95 V CA -0.104 62.179 62.300 -0.028 0.000 0.910 95 V CB 2.169 34.019 31.823 0.044 0.000 1.008 95 V HN 0.940 nan 8.190 nan 0.000 0.424 96 T N 7.625 122.181 114.554 0.003 0.000 2.823 96 T HA 0.793 5.151 4.350 0.013 0.000 0.279 96 T C -0.834 173.931 174.700 0.108 0.000 0.998 96 T CA -0.096 61.971 62.100 -0.055 0.000 0.994 96 T CB 1.063 69.871 68.868 -0.099 0.000 0.960 96 T HN 0.722 nan 8.240 nan 0.000 0.448 97 F N -0.802 119.156 119.950 0.012 0.000 2.664 97 F HA 0.673 5.207 4.527 0.013 0.000 0.317 97 F C -0.860 174.962 175.800 0.036 0.000 1.108 97 F CA -1.496 56.521 58.000 0.029 0.000 0.957 97 F CB 0.839 39.870 39.000 0.051 0.000 1.365 97 F HN 0.202 nan 8.300 nan 0.000 0.475 98 D N 1.423 121.955 120.400 0.220 0.000 2.312 98 D HA 0.200 4.848 4.640 0.013 0.000 0.252 98 D C 1.132 177.542 176.300 0.183 0.000 1.150 98 D CA -0.019 54.051 54.000 0.116 0.000 0.870 98 D CB 2.295 43.154 40.800 0.098 0.000 1.153 98 D HN 0.476 nan 8.370 nan 0.000 0.457 99 V N 2.492 122.445 119.914 0.064 0.000 2.759 99 V HA -0.210 3.918 4.120 0.013 0.000 0.256 99 V C 2.261 178.399 176.094 0.074 0.000 1.080 99 V CA 1.776 64.121 62.300 0.075 0.000 1.101 99 V CB -0.488 31.336 31.823 0.002 0.000 0.698 99 V HN 0.591 nan 8.190 nan 0.000 0.477 100 S N -0.312 115.426 115.700 0.063 0.000 2.537 100 S HA -0.131 4.347 4.470 0.013 0.000 0.240 100 S C 1.663 176.296 174.600 0.055 0.000 0.981 100 S CA 0.761 58.992 58.200 0.052 0.000 0.948 100 S CB -0.391 62.835 63.200 0.043 0.000 0.759 100 S HN 0.624 nan 8.310 nan 0.000 0.531 101 K N 0.502 120.942 120.400 0.067 0.000 2.432 101 K HA 0.221 4.549 4.320 0.013 0.000 0.196 101 K C 0.151 176.737 176.600 -0.022 0.000 1.038 101 K CA 0.343 56.649 56.287 0.032 0.000 0.986 101 K CB -0.159 32.359 32.500 0.031 0.000 0.782 101 K HN 0.459 nan 8.250 nan 0.000 0.485 102 L N 0.833 122.042 121.223 -0.023 0.000 2.334 102 L HA 0.270 4.618 4.340 0.013 0.000 0.273 102 L C -0.102 176.833 176.870 0.109 0.000 1.013 102 L CA -0.721 54.079 54.840 -0.067 0.000 0.816 102 L CB 1.918 43.883 42.059 -0.157 0.000 1.278 102 L HN -0.192 nan 8.230 nan 0.000 0.431 103 T N 2.166 116.872 114.554 0.254 0.000 2.795 103 T HA 0.342 4.701 4.350 0.013 0.000 0.282 103 T C -2.468 172.335 174.700 0.171 0.000 0.980 103 T CA -1.306 60.903 62.100 0.181 0.000 1.012 103 T CB 1.344 70.312 68.868 0.167 0.000 0.936 103 T HN 0.285 nan 8.240 nan 0.000 0.457 104 P HA 0.248 nan 4.420 nan 0.000 0.264 104 P C 1.066 178.406 177.300 0.067 0.000 1.193 104 P CA 0.740 63.887 63.100 0.079 0.000 0.763 104 P CB 0.323 32.054 31.700 0.052 0.000 0.810 105 G N 1.621 110.457 108.800 0.061 0.000 2.199 105 G HA2 -0.257 3.712 3.960 0.013 0.000 0.254 105 G HA3 -0.257 3.712 3.960 0.013 0.000 0.254 105 G C 0.125 175.030 174.900 0.009 0.000 0.982 105 G CA -0.122 44.997 45.100 0.032 0.000 0.632 105 G HN 0.613 nan 8.290 nan 0.000 0.529 106 E N 0.725 120.939 120.200 0.022 0.000 2.197 106 E HA 0.665 5.023 4.350 0.013 0.000 0.281 106 E C 0.420 176.922 176.600 -0.163 0.000 0.995 106 E CA -0.106 56.216 56.400 -0.130 0.000 0.808 106 E CB 1.031 30.594 29.700 -0.229 0.000 1.093 106 E HN 0.633 nan 8.360 nan 0.000 0.394 107 A N 4.065 126.750 122.820 -0.224 0.000 2.310 107 A HA 0.497 4.825 4.320 0.013 0.000 0.299 107 A C -1.472 175.926 177.584 -0.311 0.000 1.147 107 A CA -0.269 51.699 52.037 -0.115 0.000 0.818 107 A CB 0.307 19.269 19.000 -0.064 0.000 1.096 107 A HN 0.613 nan 8.150 nan 0.000 0.495 108 Y N -0.064 120.249 120.300 0.022 0.000 2.598 108 Y HA 0.613 5.171 4.550 0.013 0.000 0.340 108 Y C 0.534 176.439 175.900 0.008 0.000 1.038 108 Y CA -0.414 57.695 58.100 0.016 0.000 1.100 108 Y CB 2.110 40.580 38.460 0.016 0.000 1.281 108 Y HN 0.812 nan 8.280 nan 0.000 0.488 109 A N 1.552 124.463 122.820 0.151 0.000 2.276 109 A HA 0.657 4.985 4.320 0.013 0.000 0.316 109 A C -1.632 176.012 177.584 0.100 0.000 1.229 109 A CA -0.552 51.533 52.037 0.080 0.000 0.851 109 A CB -0.313 18.753 19.000 0.111 0.000 1.165 109 A HN 0.647 nan 8.150 nan 0.000 0.513 110 Y N 0.674 120.961 120.300 -0.022 0.000 2.409 110 Y HA 0.837 5.394 4.550 0.012 0.000 0.339 110 Y C -0.676 175.210 175.900 -0.023 0.000 1.033 110 Y CA -2.142 55.726 58.100 -0.387 0.000 1.094 110 Y CB 0.825 38.738 38.460 -0.910 0.000 1.210 110 Y HN 0.760 nan 8.280 nan 0.000 0.456 111 F N 0.006 119.976 119.950 0.034 0.000 2.779 111 F HA 0.627 5.161 4.527 0.012 0.000 0.316 111 F C -1.673 174.323 175.800 0.326 0.000 1.164 111 F CA -2.095 56.055 58.000 0.250 0.000 0.924 111 F CB 0.655 39.760 39.000 0.174 0.000 1.348 111 F HN 0.812 nan 8.300 nan 0.000 0.467 112 C N 2.042 121.627 119.300 0.475 0.000 2.273 112 C HA 0.632 5.100 4.460 0.013 0.000 0.328 112 C C 1.208 176.486 174.990 0.479 0.000 1.275 112 C CA 0.357 59.615 59.018 0.402 0.000 1.704 112 C CB -0.000 27.983 27.740 0.405 0.000 2.326 112 C HN 0.947 nan 8.230 nan 0.000 0.517 113 S N 4.376 120.276 115.700 0.333 0.000 2.605 113 S HA 0.129 4.608 4.470 0.013 0.000 0.217 113 S C 0.161 174.835 174.600 0.123 0.000 0.958 113 S CA -0.337 58.052 58.200 0.314 0.000 0.919 113 S CB -0.387 62.954 63.200 0.235 0.000 0.780 113 S HN 0.787 nan 8.310 nan 0.000 0.507 114 F N 3.910 123.820 119.950 -0.067 0.000 2.607 114 F HA 0.291 4.828 4.527 0.017 0.000 0.374 114 F C -2.417 173.060 175.800 -0.538 0.000 1.104 114 F CA -1.983 55.740 58.000 -0.461 0.000 1.296 114 F CB 0.036 38.742 39.000 -0.490 0.000 1.085 114 F HN 0.023 nan 8.300 nan 0.000 0.584 115 P HA 0.019 nan 4.420 nan 0.000 0.257 115 P C 0.425 177.687 177.300 -0.063 0.000 1.153 115 P CA 2.033 64.826 63.100 -0.511 0.000 0.762 115 P CB 0.007 31.304 31.700 -0.672 0.000 0.743 116 G N 2.483 111.363 108.800 0.133 0.000 2.205 116 G HA2 -0.324 3.644 3.960 0.013 0.000 0.261 116 G HA3 -0.324 3.644 3.960 0.013 0.000 0.261 116 G C 0.907 176.015 174.900 0.346 0.000 0.980 116 G CA 0.237 45.478 45.100 0.236 0.000 0.632 116 G HN 0.704 nan 8.290 nan 0.000 0.533 117 H N -1.020 118.178 119.070 0.214 0.000 2.562 117 H HA 0.065 4.628 4.556 0.012 0.000 0.267 117 H C 2.391 177.797 175.328 0.130 0.000 0.959 117 H CA 0.209 56.354 56.048 0.162 0.000 1.204 117 H CB 0.003 29.915 29.762 0.250 0.000 1.430 117 H HN 0.734 nan 8.280 nan 0.000 0.545 118 W N 1.688 123.117 121.300 0.214 0.000 2.363 118 W HA -0.063 4.606 4.660 0.014 0.000 0.296 118 W C 1.671 178.215 176.519 0.042 0.000 1.212 118 W CA 1.092 58.541 57.345 0.173 0.000 1.260 118 W CB -0.864 28.641 29.460 0.076 0.000 1.131 118 W HN 0.045 nan 8.180 nan 0.000 0.530 119 A N 0.872 123.124 122.820 -0.947 0.000 2.016 119 A HA -0.041 4.287 4.320 0.013 0.000 0.217 119 A C 2.218 179.572 177.584 -0.382 0.000 1.162 119 A CA 1.621 53.131 52.037 -0.878 0.000 0.662 119 A CB -0.643 17.663 19.000 -1.156 0.000 0.812 119 A HN 0.404 nan 8.150 nan 0.000 0.450 120 M N -1.779 117.659 119.600 -0.270 0.000 2.466 120 M HA 0.120 4.608 4.480 0.013 0.000 0.265 120 M C 0.820 177.055 176.300 -0.109 0.000 1.122 120 M CA 0.599 55.798 55.300 -0.170 0.000 1.157 120 M CB 0.464 32.966 32.600 -0.163 0.000 1.352 120 M HN 0.366 nan 8.290 nan 0.000 0.464 121 Q N 1.900 121.660 119.800 -0.067 0.000 2.509 121 Q HA 0.207 4.555 4.340 0.013 0.000 0.236 121 Q C -1.257 174.825 176.000 0.137 0.000 1.073 121 Q CA -0.215 55.530 55.803 -0.096 0.000 0.867 121 Q CB 0.652 29.253 28.738 -0.228 0.000 1.181 121 Q HN -0.069 nan 8.270 nan 0.000 0.526 122 K N 1.304 121.810 120.400 0.178 0.000 2.555 122 K HA 0.789 5.118 4.320 0.013 0.000 0.279 122 K C -1.355 175.221 176.600 -0.041 0.000 0.986 122 K CA -0.493 55.891 56.287 0.162 0.000 0.880 122 K CB 2.075 34.614 32.500 0.065 0.000 1.474 122 K HN 0.647 nan 8.250 nan 0.000 0.433 123 G N -0.051 108.424 108.800 -0.542 0.000 2.600 123 G HA2 0.435 4.403 3.960 0.013 0.000 0.293 123 G HA3 0.435 4.403 3.960 0.013 0.000 0.293 123 G C -1.575 172.827 174.900 -0.830 0.000 1.408 123 G CA -0.336 44.271 45.100 -0.822 0.000 0.782 123 G HN 0.335 nan 8.290 nan 0.000 0.482 124 T N 0.495 114.824 114.554 -0.375 0.000 2.797 124 T HA 0.608 4.966 4.350 0.013 0.000 0.279 124 T C -0.719 174.104 174.700 0.204 0.000 0.991 124 T CA -0.203 61.858 62.100 -0.065 0.000 0.979 124 T CB 1.311 70.174 68.868 -0.007 0.000 0.943 124 T HN 0.550 nan 8.240 nan 0.000 0.444 125 L N 4.583 125.978 121.223 0.287 0.000 2.362 125 L HA 0.791 5.139 4.340 0.013 0.000 0.275 125 L C -0.843 176.188 176.870 0.269 0.000 0.998 125 L CA -0.568 54.475 54.840 0.339 0.000 0.820 125 L CB 1.003 43.312 42.059 0.417 0.000 1.270 125 L HN 0.561 nan 8.230 nan 0.000 0.415 126 K N 4.192 124.699 120.400 0.179 0.000 2.548 126 K HA 0.387 4.715 4.320 0.013 0.000 0.282 126 K C -1.743 174.901 176.600 0.073 0.000 1.006 126 K CA -0.882 55.507 56.287 0.169 0.000 0.892 126 K CB 1.281 33.856 32.500 0.125 0.000 1.499 126 K HN 0.412 nan 8.250 nan 0.000 0.433 127 L N 2.229 123.498 121.223 0.076 0.000 2.467 127 L HA 0.113 4.462 4.340 0.013 0.000 0.270 127 L C 0.809 177.690 176.870 0.020 0.000 1.205 127 L CA 0.502 55.357 54.840 0.025 0.000 0.828 127 L CB 0.876 42.962 42.059 0.045 0.000 1.101 127 L HN 0.968 nan 8.230 nan 0.000 0.479 128 S N 2.889 118.591 115.700 0.003 0.000 2.552 128 S HA 0.175 4.653 4.470 0.013 0.000 0.289 128 S C 0.283 174.894 174.600 0.019 0.000 1.304 128 S CA -0.381 57.826 58.200 0.012 0.000 1.063 128 S CB 0.255 63.460 63.200 0.008 0.000 0.848 128 S HN 0.764 nan 8.310 nan 0.000 0.499 129 N N 0.000 118.713 118.700 0.021 0.000 1.763 129 N HA 0.000 4.748 4.740 0.013 0.000 0.220 129 N CA 0.000 53.062 53.050 0.021 0.000 0.885 129 N CB 0.000 38.498 38.487 0.018 0.000 1.341 129 N HN 0.000 nan 8.380 nan 0.000 0.667