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 1vs7_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 0.000 176.268 176.300 -0.053 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 V N 4.495 124.364 119.914 -0.075 0.000 2.470 2 V HA 0.862 4.982 4.120 0.000 0.000 0.276 2 V C -0.037 175.965 176.094 -0.153 0.000 1.040 2 V CA 1.262 63.468 62.300 -0.156 0.000 1.008 2 V CB 0.734 32.406 31.823 -0.251 0.000 0.990 2 V HN 0.942 nan 8.190 nan 0.000 0.477 3 T N 4.867 119.327 114.554 -0.157 0.000 2.838 3 T HA 0.663 5.013 4.350 0.000 0.000 0.292 3 T C -0.654 173.962 174.700 -0.139 0.000 1.113 3 T CA -0.859 61.169 62.100 -0.121 0.000 1.008 3 T CB 1.651 70.477 68.868 -0.069 0.000 1.259 3 T HN 0.492 nan 8.240 nan 0.000 0.520 4 I N 1.890 122.402 120.570 -0.096 0.000 2.355 4 I HA 0.599 4.769 4.170 0.000 0.000 0.288 4 I C 0.204 176.295 176.117 -0.044 0.000 0.999 4 I CA -0.940 60.313 61.300 -0.078 0.000 1.163 4 I CB 1.310 39.275 38.000 -0.059 0.000 1.316 4 I HN 0.782 nan 8.210 nan 0.000 0.454 5 R N 4.649 125.139 120.500 -0.016 0.000 2.869 5 R HA 0.801 5.141 4.340 0.000 0.000 0.263 5 R C -1.795 174.541 176.300 0.060 0.000 1.066 5 R CA -1.087 55.017 56.100 0.007 0.000 0.960 5 R CB 1.072 31.380 30.300 0.014 0.000 1.221 5 R HN 0.204 nan 8.270 nan 0.000 0.474 6 L N 0.796 122.069 121.223 0.083 0.000 2.325 6 L HA 0.643 4.983 4.340 0.000 0.000 0.279 6 L C -0.346 176.685 176.870 0.267 0.000 1.054 6 L CA -0.263 54.699 54.840 0.203 0.000 0.804 6 L CB 1.802 43.968 42.059 0.178 0.000 1.200 6 L HN 0.909 nan 8.230 nan 0.000 0.436 7 A N 3.618 126.622 122.820 0.307 0.000 2.431 7 A HA 0.455 4.775 4.320 0.000 0.000 0.318 7 A C 0.096 177.661 177.584 -0.031 0.000 1.330 7 A CA -0.711 51.413 52.037 0.144 0.000 0.804 7 A CB 0.084 19.208 19.000 0.205 0.000 1.135 7 A HN 0.685 nan 8.150 nan 0.000 0.483 8 R N 1.541 121.953 120.500 -0.147 0.000 2.485 8 R HA -0.027 4.313 4.340 0.000 0.000 0.304 8 R C -0.545 175.481 176.300 -0.457 0.000 0.934 8 R CA 1.050 56.875 56.100 -0.458 0.000 1.102 8 R CB -0.044 30.007 30.300 -0.414 0.000 0.906 8 R HN 0.856 nan 8.270 nan 0.000 0.407 9 H N 1.495 120.518 119.070 -0.079 0.000 2.885 9 H HA 0.247 4.803 4.556 0.000 0.000 0.237 9 H C 0.066 175.381 175.328 -0.021 0.000 1.229 9 H CA -0.003 56.037 56.048 -0.014 0.000 0.947 9 H CB 1.423 31.209 29.762 0.040 0.000 2.223 9 H HN 0.744 nan 8.280 nan 0.000 0.628 10 G N 0.296 109.118 108.800 0.037 0.000 2.420 10 G HA2 0.604 4.564 3.960 0.000 0.000 0.331 10 G HA3 0.604 4.564 3.960 0.000 0.000 0.331 10 G C 0.076 174.975 174.900 -0.001 0.000 1.168 10 G CA -0.243 44.884 45.100 0.046 0.000 0.936 10 G HN 0.355 nan 8.290 nan 0.000 0.479 11 A N 1.652 124.473 122.820 0.002 0.000 2.482 11 A HA 0.323 4.643 4.320 0.000 0.000 0.249 11 A C 1.123 178.703 177.584 -0.006 0.000 1.114 11 A CA 0.044 52.077 52.037 -0.006 0.000 0.797 11 A CB 0.153 19.149 19.000 -0.006 0.000 1.067 11 A HN 0.710 nan 8.150 nan 0.000 0.514 12 K N 0.107 120.503 120.400 -0.007 0.000 2.494 12 K HA -0.034 4.286 4.320 0.000 0.000 0.273 12 K C 0.599 177.201 176.600 0.003 0.000 0.970 12 K CA 1.242 57.527 56.287 -0.004 0.000 0.963 12 K CB 0.106 32.604 32.500 -0.003 0.000 0.913 12 K HN 0.808 nan 8.250 nan 0.000 0.502 13 K N -0.427 119.977 120.400 0.008 0.000 10.669 13 K HA -0.281 4.039 4.320 0.000 0.000 0.523 13 K C 0.083 176.697 176.600 0.023 0.000 0.380 13 K CA 2.261 58.558 56.287 0.016 0.000 1.946 13 K CB -0.937 31.571 32.500 0.014 0.000 0.755 13 K HN 0.855 nan 8.250 nan 0.000 1.190 14 R N 2.860 123.374 120.500 0.023 0.000 2.230 14 R HA 0.312 4.652 4.340 0.000 0.000 0.337 14 R C -2.714 173.609 176.300 0.037 0.000 1.063 14 R CA -1.509 54.612 56.100 0.035 0.000 0.935 14 R CB 0.999 31.322 30.300 0.039 0.000 1.121 14 R HN 0.096 nan 8.270 nan 0.000 0.486 15 P HA 0.248 nan 4.420 nan 0.000 0.279 15 P C -1.161 176.171 177.300 0.053 0.000 1.276 15 P CA -0.513 62.562 63.100 -0.041 0.000 0.801 15 P CB 0.756 32.363 31.700 -0.154 0.000 1.127 16 F N 0.645 120.485 119.950 -0.183 0.000 3.358 16 F HA 0.320 4.847 4.527 0.000 0.000 0.396 16 F C -1.092 174.726 175.800 0.030 0.000 1.225 16 F CA -0.774 57.217 58.000 -0.015 0.000 1.280 16 F CB 0.044 39.041 39.000 -0.004 0.000 2.012 16 F HN 0.089 nan 8.300 nan 0.000 0.685 17 Y N 2.274 122.724 120.300 0.250 0.000 2.335 17 Y HA 0.389 4.939 4.550 0.000 0.000 0.348 17 Y C 0.704 176.881 175.900 0.462 0.000 1.280 17 Y CA 0.008 58.309 58.100 0.334 0.000 1.504 17 Y CB 0.486 39.127 38.460 0.300 0.000 1.366 17 Y HN 0.533 nan 8.280 nan 0.000 0.621 18 Q N 0.870 121.027 119.800 0.595 0.000 3.605 18 Q HA 0.312 4.652 4.340 0.000 0.000 0.222 18 Q C -1.545 174.673 176.000 0.365 0.000 0.915 18 Q CA -0.428 55.690 55.803 0.524 0.000 0.731 18 Q CB 0.979 30.027 28.738 0.517 0.000 1.423 18 Q HN 0.651 nan 8.270 nan 0.000 0.446 19 V N 2.477 122.563 119.914 0.286 0.000 2.717 19 V HA 0.124 4.244 4.120 0.000 0.000 0.302 19 V C -0.724 175.439 176.094 0.114 0.000 1.097 19 V CA 1.275 63.669 62.300 0.155 0.000 1.262 19 V CB 0.680 32.547 31.823 0.074 0.000 0.846 19 V HN 0.491 nan 8.190 nan 0.000 0.485 20 V N 6.960 126.921 119.914 0.077 0.000 3.012 20 V HA 0.588 4.708 4.120 0.000 0.000 0.307 20 V C -0.455 175.607 176.094 -0.054 0.000 1.166 20 V CA -0.484 61.813 62.300 -0.004 0.000 0.974 20 V CB 2.635 34.472 31.823 0.023 0.000 1.040 20 V HN 0.878 nan 8.190 nan 0.000 0.428 21 V N 5.459 125.276 119.914 -0.161 0.000 2.530 21 V HA 0.904 5.024 4.120 0.000 0.000 0.282 21 V C 0.564 176.511 176.094 -0.246 0.000 1.048 21 V CA 0.742 62.865 62.300 -0.295 0.000 0.997 21 V CB 0.628 32.081 31.823 -0.618 0.000 0.987 21 V HN 1.437 nan 8.190 nan 0.000 0.477 22 A N 3.427 126.122 122.820 -0.209 0.000 2.566 22 A HA 0.500 4.820 4.320 0.000 0.000 0.290 22 A C -1.064 176.450 177.584 -0.116 0.000 1.071 22 A CA -0.665 51.308 52.037 -0.106 0.000 0.658 22 A CB 1.195 20.228 19.000 0.056 0.000 1.285 22 A HN 0.712 nan 8.150 nan 0.000 0.427 23 D N 0.963 121.321 120.400 -0.070 0.000 2.343 23 D HA 0.236 4.876 4.640 0.000 0.000 0.255 23 D C 1.595 177.875 176.300 -0.034 0.000 1.187 23 D CA 0.626 54.592 54.000 -0.057 0.000 0.875 23 D CB 1.287 42.066 40.800 -0.035 0.000 1.136 23 D HN 0.655 nan 8.370 nan 0.000 0.469 24 S N 5.170 120.848 115.700 -0.036 0.000 2.378 24 S HA -0.358 4.112 4.470 0.000 0.000 0.229 24 S C 1.786 176.378 174.600 -0.014 0.000 1.052 24 S CA 1.129 59.315 58.200 -0.023 0.000 1.084 24 S CB -0.264 62.922 63.200 -0.023 0.000 0.950 24 S HN 0.562 nan 8.310 nan 0.000 0.440 25 R N 2.427 122.920 120.500 -0.013 0.000 2.136 25 R HA 0.006 4.346 4.340 0.000 0.000 0.242 25 R C 0.503 176.798 176.300 -0.008 0.000 1.131 25 R CA 1.538 57.633 56.100 -0.009 0.000 0.937 25 R CB -1.474 28.821 30.300 -0.008 0.000 0.863 25 R HN 0.628 nan 8.270 nan 0.000 0.435 26 N N 0.582 119.277 118.700 -0.008 0.000 2.357 26 N HA 0.122 4.862 4.740 0.000 0.000 0.257 26 N C -0.327 175.180 175.510 -0.005 0.000 1.250 26 N CA 0.321 53.366 53.050 -0.009 0.000 0.862 26 N CB 0.602 39.084 38.487 -0.009 0.000 1.066 26 N HN 0.406 nan 8.380 nan 0.000 0.468 27 A N 2.522 125.337 122.820 -0.009 0.000 2.454 27 A HA 0.016 4.336 4.320 0.000 0.000 0.256 27 A C 1.347 178.932 177.584 0.001 0.000 1.132 27 A CA 0.017 52.050 52.037 -0.006 0.000 0.810 27 A CB 0.255 19.247 19.000 -0.012 0.000 1.083 27 A HN 0.866 nan 8.150 nan 0.000 0.516 28 R N 0.691 121.193 120.500 0.003 0.000 2.292 28 R HA -0.209 4.131 4.340 0.000 0.000 0.216 28 R C 0.554 176.866 176.300 0.020 0.000 1.071 28 R CA 2.322 58.431 56.100 0.013 0.000 0.838 28 R CB -1.637 28.662 30.300 -0.002 0.000 0.800 28 R HN 0.724 nan 8.270 nan 0.000 0.434 29 N N 1.242 119.931 118.700 -0.018 0.000 2.530 29 N HA 0.175 4.915 4.740 0.000 0.000 0.216 29 N C 0.235 175.736 175.510 -0.015 0.000 1.315 29 N CA 0.772 53.824 53.050 0.003 0.000 0.858 29 N CB 0.157 38.609 38.487 -0.058 0.000 1.138 29 N HN 0.572 nan 8.380 nan 0.000 0.473 30 G N -0.091 108.692 108.800 -0.028 0.000 2.574 30 G HA2 0.123 4.083 3.960 0.000 0.000 0.248 30 G HA3 0.123 4.083 3.960 0.000 0.000 0.248 30 G C -0.354 174.453 174.900 -0.155 0.000 1.422 30 G CA -0.870 44.185 45.100 -0.075 0.000 1.051 30 G HN 0.276 nan 8.290 nan 0.000 0.560 31 R N 0.502 120.926 120.500 -0.128 0.000 2.543 31 R HA 0.071 4.411 4.340 0.000 0.000 0.348 31 R C -0.288 176.001 176.300 -0.018 0.000 0.981 31 R CA -0.164 55.852 56.100 -0.140 0.000 1.019 31 R CB -0.706 29.558 30.300 -0.060 0.000 0.944 31 R HN 0.304 nan 8.270 nan 0.000 0.425 32 F N 3.247 123.199 119.950 0.004 0.000 2.362 32 F HA 0.412 4.939 4.527 0.000 0.000 0.340 32 F C 0.865 176.649 175.800 -0.027 0.000 1.088 32 F CA -1.678 56.312 58.000 -0.016 0.000 1.096 32 F CB 0.053 39.057 39.000 0.007 0.000 1.486 32 F HN 0.202 nan 8.300 nan 0.000 0.500 33 I N -0.736 119.973 120.570 0.231 0.000 2.947 33 I HA 0.148 4.319 4.170 0.000 0.000 0.263 33 I C -0.363 175.732 176.117 -0.037 0.000 1.130 33 I CA 0.602 61.940 61.300 0.064 0.000 1.448 33 I CB 0.281 38.178 38.000 -0.170 0.000 1.222 33 I HN 0.781 nan 8.210 nan 0.000 0.453 34 E N 1.159 121.168 120.200 -0.318 0.000 2.478 34 E HA 0.189 4.539 4.350 0.000 0.000 0.293 34 E C -0.653 175.668 176.600 -0.465 0.000 1.011 34 E CA -0.825 55.346 56.400 -0.383 0.000 0.834 34 E CB 1.150 30.839 29.700 -0.018 0.000 1.226 34 E HN -0.043 nan 8.360 nan 0.000 0.419 35 R N 3.042 123.239 120.500 -0.505 0.000 2.351 35 R HA 0.150 4.490 4.340 0.000 0.000 0.318 35 R C -0.318 175.941 176.300 -0.067 0.000 1.055 35 R CA 0.113 56.055 56.100 -0.264 0.000 0.968 35 R CB 1.290 31.495 30.300 -0.158 0.000 0.974 35 R HN 0.568 nan 8.270 nan 0.000 0.439 36 V N 3.998 123.905 119.914 -0.011 0.000 3.621 36 V HA 0.322 4.442 4.120 0.000 0.000 0.285 36 V C 0.451 176.584 176.094 0.064 0.000 1.346 36 V CA 1.149 63.477 62.300 0.047 0.000 1.104 36 V CB 0.146 32.009 31.823 0.067 0.000 0.913 36 V HN 1.018 nan 8.190 nan 0.000 0.432 37 G N -0.034 108.824 108.800 0.097 0.000 2.341 37 G HA2 0.322 4.282 3.960 0.000 0.000 0.293 37 G HA3 0.322 4.282 3.960 0.000 0.000 0.293 37 G C -1.366 173.682 174.900 0.246 0.000 1.298 37 G CA -0.170 45.005 45.100 0.125 0.000 0.868 37 G HN 0.592 nan 8.290 nan 0.000 0.540 38 F N -1.773 118.277 119.950 0.166 0.000 2.675 38 F HA 0.947 5.474 4.527 0.000 0.000 0.324 38 F C -1.492 174.430 175.800 0.204 0.000 1.106 38 F CA -2.299 55.839 58.000 0.230 0.000 0.970 38 F CB 2.205 41.409 39.000 0.339 0.000 1.385 38 F HN 0.800 nan 8.300 nan 0.000 0.489 39 F N 2.286 122.335 119.950 0.165 0.000 2.915 39 F HA 0.352 4.879 4.527 0.000 0.000 0.350 39 F C -1.669 174.036 175.800 -0.158 0.000 1.248 39 F CA -0.747 57.212 58.000 -0.070 0.000 1.084 39 F CB 1.204 40.159 39.000 -0.075 0.000 1.391 39 F HN 0.797 nan 8.300 nan 0.000 0.548 40 N N 7.947 126.150 118.700 -0.828 0.000 2.500 40 N HA 0.336 5.076 4.740 0.000 0.000 0.236 40 N C -2.343 172.633 175.510 -0.890 0.000 1.022 40 N CA -1.936 50.544 53.050 -0.950 0.000 0.935 40 N CB 1.163 39.222 38.487 -0.713 0.000 1.147 40 N HN 0.265 nan 8.380 nan 0.000 0.512 41 P HA 0.053 nan 4.420 nan 0.000 0.231 41 P C -0.039 177.141 177.300 -0.199 0.000 1.756 41 P CA 0.062 62.858 63.100 -0.506 0.000 0.990 41 P CB 0.142 31.773 31.700 -0.115 0.000 1.973 42 I N 0.136 120.587 120.570 -0.199 0.000 4.228 42 I HA 0.130 4.300 4.170 0.000 0.000 0.298 42 I C 1.202 177.288 176.117 -0.053 0.000 1.206 42 I CA 0.189 61.440 61.300 -0.081 0.000 1.322 42 I CB -1.040 36.931 38.000 -0.048 0.000 1.411 42 I HN 0.158 nan 8.210 nan 0.000 0.454 43 A N 1.587 124.367 122.820 -0.067 0.000 2.739 43 A HA -0.244 4.076 4.320 0.000 0.000 0.296 43 A C 1.585 179.164 177.584 -0.007 0.000 1.488 43 A CA 0.940 52.961 52.037 -0.028 0.000 0.746 43 A CB -2.319 16.673 19.000 -0.013 0.000 1.047 43 A HN 0.410 nan 8.150 nan 0.000 0.477 44 S N -0.248 115.450 115.700 -0.002 0.000 2.571 44 S HA -0.087 4.383 4.470 0.000 0.000 0.245 44 S C 1.211 175.819 174.600 0.014 0.000 0.976 44 S CA 1.809 60.015 58.200 0.010 0.000 0.954 44 S CB -0.575 62.636 63.200 0.019 0.000 0.756 44 S HN 1.468 nan 8.310 nan 0.000 0.535 45 E N -0.431 119.776 120.200 0.013 0.000 3.680 45 E HA -0.356 3.994 4.350 0.000 0.000 0.309 45 E C 0.439 177.051 176.600 0.019 0.000 0.793 45 E CA 1.607 58.015 56.400 0.015 0.000 1.083 45 E CB -1.625 28.082 29.700 0.012 0.000 1.548 45 E HN 0.903 nan 8.360 nan 0.000 0.456 46 K N 0.447 120.861 120.400 0.024 0.000 3.045 46 K HA 0.127 4.447 4.320 0.000 0.000 0.355 46 K C 1.032 177.653 176.600 0.035 0.000 1.033 46 K CA 0.040 56.344 56.287 0.029 0.000 1.253 46 K CB -0.126 32.394 32.500 0.033 0.000 1.198 46 K HN -0.104 nan 8.250 nan 0.000 0.487 47 E N 1.268 121.495 120.200 0.045 0.000 4.395 47 E HA -0.061 4.289 4.350 0.000 0.000 0.464 47 E C 0.012 176.652 176.600 0.067 0.000 1.522 47 E CA -0.012 56.420 56.400 0.054 0.000 2.845 47 E CB -0.176 29.561 29.700 0.061 0.000 1.408 47 E HN 0.569 nan 8.360 nan 0.000 0.692 48 E N -0.642 119.611 120.200 0.088 0.000 2.438 48 E HA 0.051 4.401 4.350 0.000 0.000 0.261 48 E C 0.296 176.976 176.600 0.133 0.000 1.103 48 E CA 0.445 56.906 56.400 0.101 0.000 0.959 48 E CB 0.289 30.066 29.700 0.129 0.000 0.958 48 E HN 0.524 nan 8.360 nan 0.000 0.447 49 G N 1.983 110.836 108.800 0.087 0.000 3.443 49 G HA2 0.162 4.122 3.960 0.000 0.000 0.252 49 G HA3 0.162 4.122 3.960 0.000 0.000 0.252 49 G C -0.791 174.096 174.900 -0.022 0.000 1.015 49 G CA 0.129 45.272 45.100 0.072 0.000 0.891 49 G HN 0.489 nan 8.290 nan 0.000 0.510 50 T N -0.511 113.956 114.554 -0.146 0.000 3.159 50 T HA 0.544 4.894 4.350 0.000 0.000 0.343 50 T C -1.323 173.080 174.700 -0.495 0.000 1.364 50 T CA -0.749 61.112 62.100 -0.398 0.000 1.102 50 T CB 2.638 71.459 68.868 -0.079 0.000 1.263 50 T HN 0.195 nan 8.240 nan 0.000 0.477 51 R N 2.371 122.402 120.500 -0.781 0.000 2.500 51 R HA 0.554 4.894 4.340 0.000 0.000 0.299 51 R C -0.791 175.360 176.300 -0.247 0.000 1.038 51 R CA -0.698 55.151 56.100 -0.418 0.000 0.903 51 R CB 0.671 30.768 30.300 -0.339 0.000 1.177 51 R HN 0.483 nan 8.270 nan 0.000 0.455 52 L N 2.418 123.568 121.223 -0.122 0.000 2.638 52 L HA 0.208 4.548 4.340 0.000 0.000 0.232 52 L C 0.029 176.891 176.870 -0.014 0.000 1.099 52 L CA 0.651 55.453 54.840 -0.063 0.000 0.883 52 L CB -0.065 41.958 42.059 -0.060 0.000 1.136 52 L HN 0.878 nan 8.230 nan 0.000 0.492 53 D N -0.485 119.912 120.400 -0.006 0.000 2.803 53 D HA -0.256 4.384 4.640 0.000 0.000 0.233 53 D C 1.256 177.571 176.300 0.025 0.000 1.182 53 D CA 0.231 54.243 54.000 0.019 0.000 0.726 53 D CB -0.605 40.219 40.800 0.040 0.000 0.987 53 D HN 0.243 nan 8.370 nan 0.000 0.412 54 L N 0.371 121.602 121.223 0.013 0.000 2.283 54 L HA -0.245 4.095 4.340 0.000 0.000 0.217 54 L C 2.118 179.008 176.870 0.034 0.000 1.104 54 L CA 1.750 56.600 54.840 0.018 0.000 0.772 54 L CB -0.501 41.562 42.059 0.006 0.000 0.899 54 L HN 0.531 nan 8.230 nan 0.000 0.439 55 D N 0.085 120.504 120.400 0.032 0.000 2.119 55 D HA -0.213 4.427 4.640 0.000 0.000 0.199 55 D C 2.233 178.576 176.300 0.072 0.000 0.987 55 D CA 1.482 55.502 54.000 0.033 0.000 0.858 55 D CB 0.086 40.894 40.800 0.013 0.000 1.008 55 D HN -0.043 nan 8.370 nan 0.000 0.450 56 R N 0.468 121.023 120.500 0.092 0.000 2.080 56 R HA -0.104 4.237 4.340 0.000 0.000 0.236 56 R C 2.386 178.825 176.300 0.232 0.000 1.137 56 R CA 0.730 56.933 56.100 0.171 0.000 0.943 56 R CB -1.609 28.801 30.300 0.183 0.000 0.846 56 R HN 0.461 nan 8.270 nan 0.000 0.431 57 I N 1.198 121.875 120.570 0.178 0.000 2.145 57 I HA -0.270 3.900 4.170 0.000 0.000 0.244 57 I C 1.839 178.039 176.117 0.138 0.000 1.075 57 I CA 2.146 63.541 61.300 0.158 0.000 1.332 57 I CB -0.744 37.302 38.000 0.077 0.000 1.033 57 I HN 0.118 nan 8.210 nan 0.000 0.410 58 A N -0.315 122.567 122.820 0.104 0.000 1.968 58 A HA -0.267 4.053 4.320 0.000 0.000 0.217 58 A C 2.168 179.812 177.584 0.100 0.000 1.169 58 A CA 1.676 53.761 52.037 0.081 0.000 0.638 58 A CB -0.990 18.044 19.000 0.055 0.000 0.812 58 A HN 0.749 nan 8.150 nan 0.000 0.446 59 H N -1.885 117.191 119.070 0.010 0.000 2.293 59 H HA -0.192 4.364 4.556 0.000 0.000 0.300 59 H C 1.831 177.129 175.328 -0.050 0.000 1.082 59 H CA 2.099 58.107 56.048 -0.067 0.000 1.308 59 H CB -0.693 28.970 29.762 -0.166 0.000 1.375 59 H HN 0.592 nan 8.280 nan 0.000 0.495 60 W N 0.395 121.448 121.300 -0.412 0.000 2.318 60 W HA -0.227 4.433 4.660 0.000 0.000 0.313 60 W C 2.754 179.139 176.519 -0.223 0.000 1.221 60 W CA 1.883 58.979 57.345 -0.415 0.000 1.266 60 W CB -0.505 28.829 29.460 -0.210 0.000 1.150 60 W HN 0.082 nan 8.180 nan 0.000 0.496 61 V N 0.456 120.446 119.914 0.127 0.000 2.324 61 V HA -0.305 3.815 4.120 0.000 0.000 0.250 61 V C 2.356 178.473 176.094 0.038 0.000 1.060 61 V CA 2.030 64.373 62.300 0.073 0.000 1.042 61 V CB -1.844 30.009 31.823 0.050 0.000 0.650 61 V HN 0.423 nan 8.190 nan 0.000 0.450 62 G N -1.026 107.782 108.800 0.013 0.000 2.462 62 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 62 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 62 G C 1.446 176.347 174.900 0.001 0.000 1.121 62 G CA 0.690 45.796 45.100 0.010 0.000 0.758 62 G HN 0.610 nan 8.290 nan 0.000 0.559 63 Q N -0.861 118.925 119.800 -0.024 0.000 2.408 63 Q HA 0.271 4.611 4.340 0.000 0.000 0.205 63 Q C 1.614 177.650 176.000 0.060 0.000 0.919 63 Q CA 0.523 56.327 55.803 0.001 0.000 0.932 63 Q CB 0.703 29.405 28.738 -0.060 0.000 1.058 63 Q HN 0.521 nan 8.270 nan 0.000 0.517 64 G N 0.354 109.196 108.800 0.069 0.000 2.321 64 G HA2 -0.087 3.873 3.960 0.000 0.000 0.174 64 G HA3 -0.087 3.873 3.960 0.000 0.000 0.174 64 G C 0.187 175.123 174.900 0.061 0.000 1.008 64 G CA -0.259 44.877 45.100 0.061 0.000 0.739 64 G HN 0.413 nan 8.290 nan 0.000 0.502 65 A N 0.127 123.002 122.820 0.091 0.000 2.448 65 A HA 0.610 4.930 4.320 0.000 0.000 0.239 65 A C 0.664 178.254 177.584 0.011 0.000 1.080 65 A CA 1.390 53.454 52.037 0.045 0.000 0.779 65 A CB 0.307 19.363 19.000 0.092 0.000 1.026 65 A HN 0.791 nan 8.150 nan 0.000 0.499 66 T N 2.420 116.961 114.554 -0.022 0.000 3.241 66 T HA 0.296 4.646 4.350 0.000 0.000 0.387 66 T C 0.073 174.754 174.700 -0.032 0.000 1.451 66 T CA -0.083 62.004 62.100 -0.021 0.000 1.363 66 T CB -0.344 68.510 68.868 -0.023 0.000 1.074 66 T HN 0.617 nan 8.240 nan 0.000 0.598 67 I N 3.832 124.387 120.570 -0.026 0.000 2.828 67 I HA 0.087 4.257 4.170 0.000 0.000 0.292 67 I C 1.059 177.151 176.117 -0.043 0.000 1.206 67 I CA 0.312 61.590 61.300 -0.035 0.000 1.420 67 I CB 0.400 38.383 38.000 -0.029 0.000 1.368 67 I HN 0.601 nan 8.210 nan 0.000 0.556 68 S N 5.285 120.955 115.700 -0.050 0.000 2.612 68 S HA 0.013 4.483 4.470 0.000 0.000 0.253 68 S C 0.942 175.502 174.600 -0.066 0.000 1.346 68 S CA 0.266 58.435 58.200 -0.052 0.000 0.976 68 S CB 0.506 63.675 63.200 -0.052 0.000 0.949 68 S HN 0.755 nan 8.310 nan 0.000 0.584 69 D N 1.166 121.526 120.400 -0.067 0.000 2.096 69 D HA -0.152 4.488 4.640 0.000 0.000 0.200 69 D C 2.065 178.299 176.300 -0.111 0.000 0.980 69 D CA 1.630 55.585 54.000 -0.076 0.000 0.860 69 D CB -0.669 40.091 40.800 -0.066 0.000 1.005 69 D HN 0.617 nan 8.370 nan 0.000 0.449 70 R N 1.333 121.751 120.500 -0.137 0.000 2.136 70 R HA -0.175 4.165 4.340 0.000 0.000 0.242 70 R C 2.274 178.420 176.300 -0.257 0.000 1.131 70 R CA 1.795 57.767 56.100 -0.212 0.000 0.937 70 R CB -1.193 28.956 30.300 -0.251 0.000 0.863 70 R HN 0.142 nan 8.270 nan 0.000 0.435 71 V N 0.435 120.218 119.914 -0.219 0.000 2.660 71 V HA -0.206 3.914 4.120 0.000 0.000 0.257 71 V C 1.967 177.963 176.094 -0.164 0.000 1.088 71 V CA 2.272 64.451 62.300 -0.203 0.000 1.106 71 V CB -0.703 31.048 31.823 -0.120 0.000 0.686 71 V HN 0.579 nan 8.190 nan 0.000 0.481 72 A N -0.605 122.134 122.820 -0.134 0.000 1.935 72 A HA 0.218 4.538 4.320 0.000 0.000 0.214 72 A C 2.432 179.948 177.584 -0.113 0.000 1.178 72 A CA 1.417 53.393 52.037 -0.101 0.000 0.640 72 A CB -0.782 18.173 19.000 -0.076 0.000 0.825 72 A HN 0.801 nan 8.150 nan 0.000 0.447 73 A N 0.427 123.162 122.820 -0.142 0.000 1.908 73 A HA -0.126 4.194 4.320 0.000 0.000 0.218 73 A C 2.121 179.617 177.584 -0.147 0.000 1.181 73 A CA 1.602 53.557 52.037 -0.137 0.000 0.627 73 A CB -0.738 18.166 19.000 -0.160 0.000 0.818 73 A HN 0.500 nan 8.150 nan 0.000 0.445 74 L N -0.583 120.516 121.223 -0.207 0.000 1.990 74 L HA -0.255 4.085 4.340 0.000 0.000 0.213 74 L C 2.514 179.317 176.870 -0.111 0.000 1.072 74 L CA 1.736 56.461 54.840 -0.191 0.000 0.755 74 L CB -0.816 41.091 42.059 -0.253 0.000 0.889 74 L HN 0.374 nan 8.230 nan 0.000 0.432 75 I N -0.163 120.349 120.570 -0.097 0.000 2.185 75 I HA -0.328 3.842 4.170 0.000 0.000 0.246 75 I C 2.610 178.697 176.117 -0.050 0.000 1.088 75 I CA 1.354 62.617 61.300 -0.062 0.000 1.347 75 I CB -0.385 37.584 38.000 -0.051 0.000 1.041 75 I HN 0.295 nan 8.210 nan 0.000 0.415 76 K N 0.733 121.101 120.400 -0.055 0.000 2.103 76 K HA -0.087 4.233 4.320 0.000 0.000 0.204 76 K C 1.833 178.410 176.600 -0.038 0.000 1.052 76 K CA 1.102 57.364 56.287 -0.042 0.000 0.945 76 K CB -0.449 32.026 32.500 -0.043 0.000 0.722 76 K HN 0.444 nan 8.250 nan 0.000 0.443 77 E N 0.750 120.921 120.200 -0.047 0.000 2.160 77 E HA -0.117 4.233 4.350 0.000 0.000 0.195 77 E C 0.474 177.059 176.600 -0.025 0.000 0.991 77 E CA 0.553 56.932 56.400 -0.034 0.000 0.810 77 E CB 0.101 29.778 29.700 -0.038 0.000 0.742 77 E HN -0.076 nan 8.360 nan 0.000 0.466 78 V N 4.068 123.964 119.914 -0.030 0.000 2.284 78 V HA 0.026 4.146 4.120 0.000 0.000 0.260 78 V C -0.433 175.649 176.094 -0.020 0.000 1.084 78 V CA -0.799 61.487 62.300 -0.023 0.000 0.894 78 V CB -0.125 31.680 31.823 -0.029 0.000 1.119 78 V HN 0.231 nan 8.190 nan 0.000 0.484 79 N N 6.008 124.699 118.700 -0.015 0.000 2.348 79 N HA -0.098 4.642 4.740 0.000 0.000 0.286 79 N C 0.090 175.594 175.510 -0.011 0.000 1.371 79 N CA 0.405 53.448 53.050 -0.012 0.000 0.966 79 N CB 0.124 38.606 38.487 -0.009 0.000 1.356 79 N HN 0.675 nan 8.380 nan 0.000 0.490 80 K N 0.000 120.393 120.400 -0.012 0.000 2.780 80 K HA 0.000 4.320 4.320 0.000 0.000 0.191 80 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 80 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543