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 3i1o_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 V N 3.737 123.646 119.914 -0.007 0.000 2.963 2 V HA 0.848 4.968 4.120 0.000 0.000 0.306 2 V C -0.385 175.669 176.094 -0.066 0.000 1.077 2 V CA 1.390 63.657 62.300 -0.054 0.000 1.124 2 V CB 1.451 33.252 31.823 -0.037 0.000 0.987 2 V HN 1.079 nan 8.190 nan 0.000 0.487 3 T N 5.653 120.136 114.554 -0.118 0.000 3.393 3 T HA 0.415 4.765 4.350 0.000 0.000 0.359 3 T C -1.252 173.366 174.700 -0.137 0.000 1.380 3 T CA -0.589 61.451 62.100 -0.099 0.000 1.132 3 T CB 0.656 69.486 68.868 -0.064 0.000 1.284 3 T HN 0.561 nan 8.240 nan 0.000 0.477 4 I N 6.253 126.746 120.570 -0.128 0.000 2.396 4 I HA 0.553 4.723 4.170 0.000 0.000 0.289 4 I C 0.877 176.932 176.117 -0.103 0.000 1.056 4 I CA 0.194 61.413 61.300 -0.133 0.000 1.365 4 I CB 0.405 38.338 38.000 -0.112 0.000 1.407 4 I HN 0.688 nan 8.210 nan 0.000 0.509 5 R N 5.799 126.242 120.500 -0.094 0.000 2.909 5 R HA 0.894 5.234 4.340 0.000 0.000 0.262 5 R C -1.822 174.441 176.300 -0.060 0.000 1.095 5 R CA -1.112 54.939 56.100 -0.082 0.000 0.965 5 R CB 1.134 31.398 30.300 -0.060 0.000 1.300 5 R HN 0.299 nan 8.270 nan 0.000 0.442 6 L N -1.646 119.551 121.223 -0.043 0.000 2.385 6 L HA 0.903 5.243 4.340 0.000 0.000 0.273 6 L C -0.636 176.312 176.870 0.131 0.000 0.990 6 L CA -1.001 53.859 54.840 0.032 0.000 0.821 6 L CB 2.229 44.280 42.059 -0.015 0.000 1.279 6 L HN 0.823 nan 8.230 nan 0.000 0.412 7 A N 2.358 125.296 122.820 0.196 0.000 2.292 7 A HA 0.654 4.974 4.320 0.000 0.000 0.319 7 A C -0.087 177.608 177.584 0.186 0.000 1.206 7 A CA -0.682 51.463 52.037 0.179 0.000 0.835 7 A CB 0.771 19.887 19.000 0.194 0.000 1.164 7 A HN 0.839 nan 8.150 nan 0.000 0.505 8 R N 2.042 122.567 120.500 0.042 0.000 2.351 8 R HA 0.359 4.699 4.340 0.000 0.000 0.318 8 R C -0.496 175.610 176.300 -0.323 0.000 1.055 8 R CA 0.386 56.428 56.100 -0.096 0.000 0.968 8 R CB 0.005 30.265 30.300 -0.066 0.000 0.974 8 R HN 1.004 nan 8.270 nan 0.000 0.439 9 H N 1.845 120.897 119.070 -0.030 0.000 4.162 9 H HA 0.487 5.043 4.556 0.000 0.000 0.374 9 H C 0.855 176.197 175.328 0.024 0.000 1.389 9 H CA 0.265 56.337 56.048 0.041 0.000 1.108 9 H CB 0.107 29.948 29.762 0.132 0.000 0.909 9 H HN 0.804 nan 8.280 nan 0.000 0.731 10 G N 0.090 109.044 108.800 0.256 0.000 2.574 10 G HA2 0.063 4.023 3.960 0.000 0.000 0.282 10 G HA3 0.063 4.023 3.960 0.000 0.000 0.282 10 G C -0.197 174.728 174.900 0.042 0.000 1.257 10 G CA 0.437 45.599 45.100 0.103 0.000 0.956 10 G HN 1.046 nan 8.290 nan 0.000 0.560 11 A N -1.058 121.764 122.820 0.004 0.000 2.530 11 A HA 0.819 5.139 4.320 0.000 0.000 0.288 11 A C 0.234 177.810 177.584 -0.013 0.000 1.172 11 A CA 0.674 52.708 52.037 -0.005 0.000 0.733 11 A CB 1.159 20.153 19.000 -0.010 0.000 1.320 11 A HN 1.557 nan 8.150 nan 0.000 0.419 12 K N 0.701 121.095 120.400 -0.010 0.000 2.511 12 K HA -0.013 4.307 4.320 0.000 0.000 0.277 12 K C -0.208 176.387 176.600 -0.008 0.000 1.025 12 K CA 0.981 57.262 56.287 -0.009 0.000 1.112 12 K CB -0.005 32.492 32.500 -0.006 0.000 0.859 12 K HN 0.530 nan 8.250 nan 0.000 0.485 13 K N 1.911 122.308 120.400 -0.005 0.000 3.472 13 K HA -0.210 4.110 4.320 0.000 0.000 0.315 13 K C -0.574 176.025 176.600 -0.002 0.000 1.320 13 K CA 1.308 57.595 56.287 0.000 0.000 0.962 13 K CB -1.288 31.214 32.500 0.002 0.000 1.251 13 K HN 0.817 nan 8.250 nan 0.000 0.443 14 R N 0.271 120.764 120.500 -0.011 0.000 2.754 14 R HA 0.164 4.504 4.340 0.000 0.000 0.255 14 R C -2.521 173.768 176.300 -0.018 0.000 1.723 14 R CA -1.213 54.880 56.100 -0.011 0.000 1.596 14 R CB 2.008 32.298 30.300 -0.016 0.000 1.424 14 R HN -0.055 nan 8.270 nan 0.000 0.662 15 P HA 0.096 nan 4.420 nan 0.000 0.272 15 P C -0.753 176.511 177.300 -0.058 0.000 1.240 15 P CA -0.040 62.968 63.100 -0.153 0.000 0.791 15 P CB 0.815 32.334 31.700 -0.302 0.000 0.978 16 F N 1.120 120.858 119.950 -0.353 0.000 3.483 16 F HA 0.254 4.781 4.527 0.000 0.000 0.402 16 F C -0.905 174.866 175.800 -0.049 0.000 1.202 16 F CA -0.691 57.216 58.000 -0.154 0.000 1.337 16 F CB 0.289 39.268 39.000 -0.037 0.000 2.157 16 F HN 0.122 nan 8.300 nan 0.000 0.723 17 Y N 2.101 122.373 120.300 -0.046 0.000 2.258 17 Y HA 0.442 4.992 4.550 0.000 0.000 0.345 17 Y C 0.384 176.241 175.900 -0.072 0.000 1.303 17 Y CA -0.259 57.869 58.100 0.047 0.000 1.537 17 Y CB 0.453 38.985 38.460 0.120 0.000 1.383 17 Y HN 0.394 nan 8.280 nan 0.000 0.606 18 Q N 0.799 120.734 119.800 0.223 0.000 2.786 18 Q HA 0.308 4.648 4.340 0.000 0.000 0.240 18 Q C -1.362 174.672 176.000 0.057 0.000 0.928 18 Q CA -0.661 55.202 55.803 0.100 0.000 0.721 18 Q CB 2.074 30.856 28.738 0.073 0.000 1.318 18 Q HN 0.630 nan 8.270 nan 0.000 0.474 19 V N 3.524 123.447 119.914 0.016 0.000 2.583 19 V HA 0.125 4.245 4.120 0.000 0.000 0.302 19 V C -0.640 175.407 176.094 -0.078 0.000 1.033 19 V CA 0.901 63.173 62.300 -0.047 0.000 1.194 19 V CB 0.675 32.447 31.823 -0.084 0.000 0.879 19 V HN 0.501 nan 8.190 nan 0.000 0.482 20 V N 6.687 126.542 119.914 -0.098 0.000 3.049 20 V HA 0.558 4.678 4.120 0.000 0.000 0.309 20 V C -0.474 175.516 176.094 -0.174 0.000 1.148 20 V CA -0.536 61.669 62.300 -0.158 0.000 0.990 20 V CB 2.767 34.485 31.823 -0.175 0.000 1.039 20 V HN 0.818 nan 8.190 nan 0.000 0.430 21 V N 5.181 124.937 119.914 -0.263 0.000 2.461 21 V HA 0.866 4.986 4.120 0.000 0.000 0.275 21 V C 0.515 176.458 176.094 -0.251 0.000 1.047 21 V CA 0.689 62.746 62.300 -0.405 0.000 0.955 21 V CB 0.514 31.830 31.823 -0.845 0.000 0.988 21 V HN 1.261 nan 8.190 nan 0.000 0.471 22 A N 3.601 126.300 122.820 -0.202 0.000 2.588 22 A HA 0.607 4.928 4.320 0.000 0.000 0.290 22 A C -1.161 176.368 177.584 -0.093 0.000 1.136 22 A CA -0.613 51.370 52.037 -0.089 0.000 0.681 22 A CB 1.586 20.592 19.000 0.010 0.000 1.282 22 A HN 0.670 nan 8.150 nan 0.000 0.421 23 D N 0.881 121.253 120.400 -0.047 0.000 2.443 23 D HA 0.298 4.938 4.640 0.000 0.000 0.221 23 D C 1.510 177.797 176.300 -0.021 0.000 1.097 23 D CA 0.590 54.570 54.000 -0.033 0.000 0.865 23 D CB 1.147 41.937 40.800 -0.017 0.000 1.034 23 D HN 0.655 nan 8.370 nan 0.000 0.511 24 S N 4.498 120.183 115.700 -0.024 0.000 2.465 24 S HA -0.332 4.139 4.470 0.000 0.000 0.263 24 S C 1.258 175.852 174.600 -0.010 0.000 1.135 24 S CA 1.128 59.317 58.200 -0.017 0.000 1.118 24 S CB -0.486 62.704 63.200 -0.018 0.000 0.994 24 S HN 0.635 nan 8.310 nan 0.000 0.455 25 R N 2.732 123.227 120.500 -0.009 0.000 4.218 25 R HA 0.295 4.635 4.340 0.000 0.000 0.208 25 R C -0.072 176.224 176.300 -0.006 0.000 2.100 25 R CA 0.210 56.306 56.100 -0.006 0.000 1.727 25 R CB -0.984 29.313 30.300 -0.005 0.000 1.186 25 R HN 0.635 nan 8.270 nan 0.000 0.645 26 N N -0.777 117.920 118.700 -0.005 0.000 2.629 26 N HA 0.443 5.183 4.740 0.000 0.000 0.279 26 N C -1.029 174.481 175.510 -0.000 0.000 1.344 26 N CA -0.868 52.179 53.050 -0.005 0.000 0.789 26 N CB 1.440 39.924 38.487 -0.006 0.000 1.508 26 N HN 0.069 nan 8.380 nan 0.000 0.516 27 A N 0.415 123.235 122.820 -0.001 0.000 2.466 27 A HA 0.046 4.366 4.320 0.000 0.000 0.238 27 A C 1.404 178.998 177.584 0.016 0.000 1.074 27 A CA 0.165 52.204 52.037 0.004 0.000 0.774 27 A CB 0.263 19.263 19.000 -0.000 0.000 1.015 27 A HN 0.878 nan 8.150 nan 0.000 0.498 28 R N 0.603 121.113 120.500 0.016 0.000 2.097 28 R HA -0.167 4.173 4.340 0.000 0.000 0.236 28 R C -0.113 176.220 176.300 0.055 0.000 1.135 28 R CA 2.163 58.280 56.100 0.029 0.000 0.934 28 R CB -0.234 30.076 30.300 0.018 0.000 0.846 28 R HN 0.817 nan 8.270 nan 0.000 0.431 29 N N 0.143 118.865 118.700 0.036 0.000 2.758 29 N HA 0.197 4.938 4.740 0.000 0.000 0.293 29 N C -0.363 175.203 175.510 0.093 0.000 1.273 29 N CA 0.180 53.275 53.050 0.076 0.000 1.022 29 N CB 1.407 39.868 38.487 -0.043 0.000 1.334 29 N HN 0.352 nan 8.380 nan 0.000 0.519 30 G N -0.717 108.123 108.800 0.067 0.000 3.252 30 G HA2 0.250 4.210 3.960 0.000 0.000 0.181 30 G HA3 0.250 4.210 3.960 0.000 0.000 0.181 30 G C -0.621 174.228 174.900 -0.085 0.000 1.187 30 G CA -0.954 44.141 45.100 -0.010 0.000 0.886 30 G HN 0.230 nan 8.290 nan 0.000 0.615 31 R N 0.704 121.130 120.500 -0.124 0.000 3.501 31 R HA -0.010 4.330 4.340 0.000 0.000 0.332 31 R C -0.475 175.769 176.300 -0.093 0.000 0.776 31 R CA -0.007 55.986 56.100 -0.178 0.000 1.007 31 R CB -1.175 29.067 30.300 -0.096 0.000 0.929 31 R HN 0.310 nan 8.270 nan 0.000 0.372 32 F N 2.368 122.315 119.950 -0.006 0.000 2.440 32 F HA 0.425 4.952 4.527 0.000 0.000 0.328 32 F C 0.675 176.449 175.800 -0.042 0.000 1.070 32 F CA -1.730 56.251 58.000 -0.033 0.000 1.011 32 F CB 0.515 39.504 39.000 -0.018 0.000 1.226 32 F HN 0.112 nan 8.300 nan 0.000 0.491 33 I N -0.057 120.683 120.570 0.283 0.000 2.429 33 I HA 0.065 4.235 4.170 0.000 0.000 0.247 33 I C -0.280 175.965 176.117 0.214 0.000 1.099 33 I CA 0.629 62.017 61.300 0.147 0.000 1.422 33 I CB -0.050 37.886 38.000 -0.107 0.000 1.112 33 I HN 0.774 nan 8.210 nan 0.000 0.430 34 E N 1.002 121.241 120.200 0.064 0.000 2.428 34 E HA 0.233 4.583 4.350 0.000 0.000 0.307 34 E C -0.484 175.980 176.600 -0.226 0.000 0.902 34 E CA -0.804 55.593 56.400 -0.006 0.000 0.799 34 E CB 0.819 30.591 29.700 0.120 0.000 1.351 34 E HN -0.056 nan 8.360 nan 0.000 0.392 35 R N 2.480 122.706 120.500 -0.458 0.000 2.504 35 R HA -0.025 4.315 4.340 0.000 0.000 0.302 35 R C -0.632 175.577 176.300 -0.152 0.000 0.893 35 R CA 0.573 56.427 56.100 -0.410 0.000 1.138 35 R CB 0.866 30.950 30.300 -0.360 0.000 0.880 35 R HN 0.615 nan 8.270 nan 0.000 0.415 36 V N 4.212 124.060 119.914 -0.111 0.000 3.047 36 V HA 0.383 4.503 4.120 0.000 0.000 0.374 36 V C -0.067 176.027 176.094 0.000 0.000 1.399 36 V CA 0.735 63.019 62.300 -0.026 0.000 1.251 36 V CB 0.164 31.969 31.823 -0.030 0.000 1.228 36 V HN 1.068 nan 8.190 nan 0.000 0.589 37 G N 0.986 109.808 108.800 0.036 0.000 2.347 37 G HA2 0.344 4.304 3.960 0.000 0.000 0.321 37 G HA3 0.344 4.304 3.960 0.000 0.000 0.321 37 G C -1.355 173.621 174.900 0.127 0.000 1.412 37 G CA -0.153 44.980 45.100 0.055 0.000 0.990 37 G HN 1.066 nan 8.290 nan 0.000 0.637 38 F N -1.251 118.682 119.950 -0.029 0.000 2.601 38 F HA 0.888 5.415 4.527 0.000 0.000 0.309 38 F C -1.546 174.203 175.800 -0.084 0.000 1.089 38 F CA -1.901 56.029 58.000 -0.118 0.000 0.940 38 F CB 2.019 40.954 39.000 -0.108 0.000 1.273 38 F HN 0.663 nan 8.300 nan 0.000 0.450 39 F N 3.307 123.056 119.950 -0.336 0.000 2.529 39 F HA 0.627 5.154 4.527 0.000 0.000 0.320 39 F C -1.560 174.114 175.800 -0.210 0.000 1.118 39 F CA -0.927 56.927 58.000 -0.244 0.000 0.915 39 F CB 1.770 40.707 39.000 -0.106 0.000 1.161 39 F HN 0.711 nan 8.300 nan 0.000 0.445 40 N N 6.608 124.835 118.700 -0.788 0.000 2.519 40 N HA 0.495 5.235 4.740 0.000 0.000 0.286 40 N C -2.860 172.252 175.510 -0.663 0.000 1.079 40 N CA -2.210 50.587 53.050 -0.422 0.000 0.878 40 N CB 2.362 41.034 38.487 0.308 0.000 1.375 40 N HN 0.169 nan 8.380 nan 0.000 0.514 41 P HA 0.241 nan 4.420 nan 0.000 0.235 41 P C -0.032 177.216 177.300 -0.087 0.000 1.725 41 P CA 0.096 63.020 63.100 -0.293 0.000 0.894 41 P CB 0.093 31.773 31.700 -0.033 0.000 1.704 42 I N -1.210 119.317 120.570 -0.071 0.000 3.861 42 I HA 0.411 4.581 4.170 0.000 0.000 0.267 42 I C 0.989 177.109 176.117 0.005 0.000 0.933 42 I CA -0.203 61.090 61.300 -0.010 0.000 2.302 42 I CB -1.209 36.795 38.000 0.006 0.000 1.574 42 I HN 0.041 nan 8.210 nan 0.000 0.472 43 A N 1.163 123.996 122.820 0.022 0.000 6.807 43 A HA -0.181 4.139 4.320 0.000 0.000 0.291 43 A C 0.581 178.179 177.584 0.023 0.000 2.085 43 A CA 1.052 53.108 52.037 0.033 0.000 0.945 43 A CB -1.545 17.480 19.000 0.043 0.000 1.037 43 A HN 0.589 nan 8.150 nan 0.000 0.429 44 S N 0.114 115.830 115.700 0.025 0.000 2.855 44 S HA 0.475 4.945 4.470 0.000 0.000 0.249 44 S C 0.392 175.005 174.600 0.021 0.000 1.033 44 S CA 0.684 58.895 58.200 0.019 0.000 1.038 44 S CB 0.399 63.608 63.200 0.015 0.000 0.960 44 S HN 0.881 nan 8.310 nan 0.000 0.548 45 E N 0.402 120.617 120.200 0.025 0.000 3.370 45 E HA -0.317 4.033 4.350 0.000 0.000 0.291 45 E C 0.642 177.257 176.600 0.025 0.000 0.916 45 E CA 1.374 57.789 56.400 0.025 0.000 0.981 45 E CB -0.885 28.827 29.700 0.020 0.000 1.498 45 E HN 0.611 nan 8.360 nan 0.000 0.452 46 K N 0.563 120.980 120.400 0.028 0.000 2.849 46 K HA 0.194 4.514 4.320 0.000 0.000 0.175 46 K C 1.580 178.200 176.600 0.034 0.000 1.113 46 K CA -0.017 56.287 56.287 0.027 0.000 1.286 46 K CB -0.250 32.264 32.500 0.024 0.000 1.776 46 K HN -0.118 nan 8.250 nan 0.000 0.472 47 E N 1.029 121.253 120.200 0.039 0.000 2.002 47 E HA -0.030 4.320 4.350 0.000 0.000 0.196 47 E C 0.327 176.964 176.600 0.063 0.000 0.974 47 E CA 0.996 57.424 56.400 0.048 0.000 0.853 47 E CB -0.052 29.678 29.700 0.050 0.000 0.808 47 E HN 0.416 nan 8.360 nan 0.000 0.492 48 E N -1.976 118.278 120.200 0.091 0.000 2.303 48 E HA 0.465 4.815 4.350 0.000 0.000 0.254 48 E C -0.145 176.538 176.600 0.138 0.000 0.979 48 E CA -0.091 56.384 56.400 0.124 0.000 0.843 48 E CB 1.856 31.677 29.700 0.203 0.000 1.245 48 E HN 0.282 nan 8.360 nan 0.000 0.413 49 G N -0.140 108.749 108.800 0.149 0.000 4.449 49 G HA2 0.083 4.043 3.960 0.000 0.000 0.195 49 G HA3 0.083 4.043 3.960 0.000 0.000 0.195 49 G C -0.576 174.361 174.900 0.061 0.000 0.806 49 G CA 0.114 45.298 45.100 0.140 0.000 0.774 49 G HN 0.424 nan 8.290 nan 0.000 0.508 50 T N 0.290 114.801 114.554 -0.072 0.000 4.391 50 T HA 0.447 4.797 4.350 0.000 0.000 0.384 50 T C -1.575 172.859 174.700 -0.444 0.000 1.000 50 T CA -0.631 61.286 62.100 -0.305 0.000 1.038 50 T CB 2.124 71.019 68.868 0.045 0.000 1.175 50 T HN 0.317 nan 8.240 nan 0.000 0.466 51 R N 2.381 122.287 120.500 -0.991 0.000 2.670 51 R HA 0.764 5.104 4.340 0.000 0.000 0.289 51 R C -0.204 175.886 176.300 -0.349 0.000 0.965 51 R CA -1.195 54.613 56.100 -0.487 0.000 0.899 51 R CB 1.195 31.403 30.300 -0.152 0.000 1.173 51 R HN 0.428 nan 8.270 nan 0.000 0.456 52 L N 1.040 122.180 121.223 -0.138 0.000 2.433 52 L HA 0.396 4.736 4.340 0.000 0.000 0.200 52 L C -0.727 176.135 176.870 -0.012 0.000 1.059 52 L CA 1.228 56.018 54.840 -0.084 0.000 0.835 52 L CB -0.085 41.931 42.059 -0.071 0.000 1.076 52 L HN 0.808 nan 8.230 nan 0.000 0.481 53 D N 0.097 120.506 120.400 0.015 0.000 3.335 53 D HA -0.169 4.471 4.640 0.000 0.000 0.254 53 D C 1.207 177.531 176.300 0.041 0.000 1.055 53 D CA 0.979 55.004 54.000 0.042 0.000 0.971 53 D CB -1.458 39.380 40.800 0.062 0.000 0.990 53 D HN 0.368 nan 8.370 nan 0.000 0.423 54 L N -0.102 121.138 121.223 0.029 0.000 1.934 54 L HA -0.267 4.073 4.340 0.000 0.000 0.227 54 L C 2.094 178.994 176.870 0.049 0.000 1.084 54 L CA 2.196 57.053 54.840 0.028 0.000 0.790 54 L CB -0.819 41.251 42.059 0.018 0.000 0.896 54 L HN 0.167 nan 8.230 nan 0.000 0.437 55 D N -1.677 118.751 120.400 0.047 0.000 2.309 55 D HA -0.168 4.472 4.640 0.000 0.000 0.212 55 D C 2.134 178.496 176.300 0.104 0.000 0.968 55 D CA 0.703 54.736 54.000 0.055 0.000 0.882 55 D CB -0.309 40.505 40.800 0.024 0.000 0.918 55 D HN 0.229 nan 8.370 nan 0.000 0.503 56 R N 0.155 120.730 120.500 0.126 0.000 2.073 56 R HA 0.046 4.386 4.340 0.000 0.000 0.229 56 R C 2.121 178.600 176.300 0.299 0.000 1.120 56 R CA 0.270 56.510 56.100 0.232 0.000 0.967 56 R CB -0.534 29.892 30.300 0.210 0.000 0.862 56 R HN 0.273 nan 8.270 nan 0.000 0.436 57 I N 0.803 121.484 120.570 0.185 0.000 2.151 57 I HA -0.247 3.923 4.170 0.000 0.000 0.243 57 I C 2.196 178.407 176.117 0.157 0.000 1.080 57 I CA 1.644 63.033 61.300 0.148 0.000 1.339 57 I CB -1.230 36.807 38.000 0.062 0.000 1.039 57 I HN 0.061 nan 8.210 nan 0.000 0.409 58 A N -0.662 122.233 122.820 0.124 0.000 2.066 58 A HA -0.238 4.082 4.320 0.000 0.000 0.218 58 A C 2.151 179.813 177.584 0.130 0.000 1.157 58 A CA 1.496 53.593 52.037 0.101 0.000 0.670 58 A CB -0.912 18.128 19.000 0.067 0.000 0.804 58 A HN 0.590 nan 8.150 nan 0.000 0.453 59 H N -1.859 117.242 119.070 0.051 0.000 2.387 59 H HA -0.164 4.392 4.556 0.000 0.000 0.299 59 H C 1.605 176.881 175.328 -0.086 0.000 1.090 59 H CA 2.007 58.029 56.048 -0.043 0.000 1.332 59 H CB -0.350 29.357 29.762 -0.091 0.000 1.386 59 H HN 0.629 nan 8.280 nan 0.000 0.516 60 W N -0.177 120.973 121.300 -0.249 0.000 2.480 60 W HA 0.029 4.689 4.660 0.000 0.000 0.299 60 W C 2.716 179.155 176.519 -0.134 0.000 1.187 60 W CA 1.143 58.320 57.345 -0.281 0.000 1.347 60 W CB -0.533 28.814 29.460 -0.187 0.000 1.121 60 W HN -0.044 nan 8.180 nan 0.000 0.533 61 V N 0.711 120.725 119.914 0.167 0.000 2.278 61 V HA -0.256 3.864 4.120 0.000 0.000 0.251 61 V C 1.897 178.020 176.094 0.048 0.000 1.062 61 V CA 1.887 64.239 62.300 0.086 0.000 1.038 61 V CB -1.836 30.024 31.823 0.062 0.000 0.646 61 V HN 0.328 nan 8.190 nan 0.000 0.447 62 G N -0.673 108.146 108.800 0.033 0.000 3.263 62 G HA2 0.237 4.197 3.960 0.000 0.000 0.246 62 G HA3 0.237 4.197 3.960 0.000 0.000 0.246 62 G C 0.487 175.366 174.900 -0.036 0.000 0.982 62 G CA 0.258 45.364 45.100 0.011 0.000 1.897 62 G HN 0.595 nan 8.290 nan 0.000 0.624 63 Q N -0.525 119.258 119.800 -0.029 0.000 1.694 63 Q HA 0.195 4.535 4.340 0.000 0.000 0.153 63 Q C 0.300 176.310 176.000 0.016 0.000 0.700 63 Q CA 0.156 55.927 55.803 -0.054 0.000 0.807 63 Q CB -0.264 28.350 28.738 -0.207 0.000 1.272 63 Q HN 1.026 nan 8.270 nan 0.000 0.338 64 G N 0.715 109.536 108.800 0.036 0.000 3.273 64 G HA2 0.160 4.120 3.960 0.000 0.000 0.325 64 G HA3 0.160 4.120 3.960 0.000 0.000 0.325 64 G C -0.431 174.519 174.900 0.084 0.000 0.960 64 G CA 0.128 45.258 45.100 0.050 0.000 0.808 64 G HN 0.928 nan 8.290 nan 0.000 0.387 65 A N 2.237 125.096 122.820 0.066 0.000 2.549 65 A HA 0.809 5.129 4.320 0.000 0.000 0.306 65 A C 0.219 177.815 177.584 0.020 0.000 1.053 65 A CA 0.339 52.411 52.037 0.057 0.000 0.892 65 A CB 0.462 19.529 19.000 0.111 0.000 1.329 65 A HN 1.658 nan 8.150 nan 0.000 0.388 66 T N 1.883 116.436 114.554 -0.002 0.000 2.855 66 T HA 0.398 4.748 4.350 0.000 0.000 0.322 66 T C 0.298 174.980 174.700 -0.031 0.000 1.088 66 T CA 0.662 62.752 62.100 -0.017 0.000 1.104 66 T CB 0.358 69.212 68.868 -0.024 0.000 0.996 66 T HN 0.911 nan 8.240 nan 0.000 0.549 67 I N 1.570 122.118 120.570 -0.037 0.000 2.497 67 I HA 0.338 4.508 4.170 0.000 0.000 0.284 67 I C 0.244 176.323 176.117 -0.064 0.000 1.060 67 I CA -0.577 60.691 61.300 -0.052 0.000 1.071 67 I CB 1.409 39.383 38.000 -0.043 0.000 1.216 67 I HN 0.671 nan 8.210 nan 0.000 0.442 68 S N 4.631 120.285 115.700 -0.077 0.000 2.558 68 S HA -0.035 4.436 4.470 0.000 0.000 0.287 68 S C 0.978 175.519 174.600 -0.100 0.000 1.321 68 S CA 0.541 58.690 58.200 -0.085 0.000 1.048 68 S CB 0.635 63.777 63.200 -0.097 0.000 0.844 68 S HN 0.770 nan 8.310 nan 0.000 0.512 69 D N 4.391 124.735 120.400 -0.093 0.000 2.120 69 D HA -0.205 4.435 4.640 0.000 0.000 0.191 69 D C 1.906 178.124 176.300 -0.137 0.000 0.994 69 D CA 1.494 55.436 54.000 -0.098 0.000 0.838 69 D CB -0.617 40.135 40.800 -0.080 0.000 0.976 69 D HN 0.587 nan 8.370 nan 0.000 0.447 70 R N 0.598 120.999 120.500 -0.166 0.000 2.162 70 R HA -0.211 4.129 4.340 0.000 0.000 0.245 70 R C 2.356 178.478 176.300 -0.297 0.000 1.129 70 R CA 2.094 58.049 56.100 -0.241 0.000 0.940 70 R CB -1.162 28.961 30.300 -0.295 0.000 0.875 70 R HN 0.342 nan 8.270 nan 0.000 0.437 71 V N -0.337 119.411 119.914 -0.277 0.000 2.307 71 V HA -0.086 4.034 4.120 0.000 0.000 0.245 71 V C 2.044 178.019 176.094 -0.198 0.000 1.045 71 V CA 2.247 64.383 62.300 -0.272 0.000 1.024 71 V CB -0.970 30.724 31.823 -0.215 0.000 0.651 71 V HN 0.447 nan 8.190 nan 0.000 0.449 72 A N 0.601 123.332 122.820 -0.148 0.000 1.883 72 A HA -0.006 4.314 4.320 0.000 0.000 0.217 72 A C 2.460 179.977 177.584 -0.112 0.000 1.186 72 A CA 2.420 54.392 52.037 -0.108 0.000 0.624 72 A CB -1.258 17.692 19.000 -0.084 0.000 0.822 72 A HN 1.176 nan 8.150 nan 0.000 0.444 73 A N -0.965 121.777 122.820 -0.130 0.000 2.209 73 A HA 0.228 4.548 4.320 0.000 0.000 0.212 73 A C 1.984 179.479 177.584 -0.149 0.000 1.158 73 A CA 0.846 52.810 52.037 -0.121 0.000 0.742 73 A CB -0.408 18.522 19.000 -0.117 0.000 0.790 73 A HN 0.481 nan 8.150 nan 0.000 0.472 74 L N -0.691 120.410 121.223 -0.203 0.000 2.095 74 L HA -0.076 4.264 4.340 0.000 0.000 0.204 74 L C 2.333 179.116 176.870 -0.145 0.000 1.080 74 L CA 0.944 55.645 54.840 -0.232 0.000 0.759 74 L CB -0.454 41.383 42.059 -0.370 0.000 0.914 74 L HN 0.398 nan 8.230 nan 0.000 0.439 75 I N -0.351 120.145 120.570 -0.124 0.000 2.163 75 I HA -0.299 3.871 4.170 0.000 0.000 0.243 75 I C 2.421 178.500 176.117 -0.063 0.000 1.085 75 I CA 1.106 62.357 61.300 -0.081 0.000 1.347 75 I CB -0.511 37.449 38.000 -0.066 0.000 1.044 75 I HN 0.188 nan 8.210 nan 0.000 0.408 76 K N 0.992 121.352 120.400 -0.067 0.000 2.366 76 K HA -0.195 4.125 4.320 0.000 0.000 0.202 76 K C 1.387 177.960 176.600 -0.045 0.000 1.045 76 K CA 1.455 57.711 56.287 -0.052 0.000 0.934 76 K CB -0.178 32.288 32.500 -0.055 0.000 0.746 76 K HN 0.556 nan 8.250 nan 0.000 0.470 77 E N -0.766 119.403 120.200 -0.052 0.000 2.539 77 E HA 0.035 4.385 4.350 0.000 0.000 0.215 77 E C 0.357 176.940 176.600 -0.028 0.000 0.965 77 E CA -0.115 56.263 56.400 -0.036 0.000 1.019 77 E CB 0.786 30.464 29.700 -0.037 0.000 1.059 77 E HN -0.119 nan 8.360 nan 0.000 0.496 78 V N 2.812 122.703 119.914 -0.038 0.000 3.394 78 V HA -0.081 4.039 4.120 0.000 0.000 0.340 78 V C 0.799 176.881 176.094 -0.019 0.000 1.174 78 V CA 0.697 62.979 62.300 -0.030 0.000 1.368 78 V CB -1.588 30.210 31.823 -0.041 0.000 1.111 78 V HN 0.398 nan 8.190 nan 0.000 0.420 79 N N 0.083 118.774 118.700 -0.015 0.000 2.927 79 N HA -0.258 4.482 4.740 0.000 0.000 0.220 79 N C 0.675 176.178 175.510 -0.011 0.000 0.845 79 N CA 1.891 54.936 53.050 -0.009 0.000 1.089 79 N CB -0.628 37.856 38.487 -0.005 0.000 0.994 79 N HN 0.663 nan 8.380 nan 0.000 0.616 80 K N 0.000 120.391 120.400 -0.014 0.000 2.780 80 K HA 0.000 4.320 4.320 0.000 0.000 0.191 80 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 80 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543