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 3fih_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 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 V N -0.137 119.753 119.914 -0.040 0.000 2.971 2 V HA 1.027 5.147 4.120 0.000 0.000 0.309 2 V C -0.920 175.158 176.094 -0.025 0.000 1.130 2 V CA -0.289 61.982 62.300 -0.050 0.000 0.964 2 V CB 1.938 33.708 31.823 -0.089 0.000 1.029 2 V HN 0.941 nan 8.190 nan 0.000 0.427 3 T N 3.065 117.611 114.554 -0.014 0.000 2.853 3 T HA 0.638 4.988 4.350 0.000 0.000 0.311 3 T C -0.580 174.131 174.700 0.017 0.000 1.307 3 T CA -0.601 61.502 62.100 0.005 0.000 1.019 3 T CB 1.709 70.578 68.868 0.001 0.000 1.264 3 T HN 0.816 nan 8.240 nan 0.000 0.497 4 I N 2.615 123.201 120.570 0.027 0.000 2.428 4 I HA 0.649 4.819 4.170 0.000 0.000 0.289 4 I C 0.573 176.699 176.117 0.014 0.000 1.019 4 I CA -0.653 60.665 61.300 0.030 0.000 1.351 4 I CB 0.504 38.526 38.000 0.037 0.000 1.412 4 I HN 0.620 nan 8.210 nan 0.000 0.513 5 R N 5.293 125.807 120.500 0.023 0.000 2.741 5 R HA 0.698 5.038 4.340 0.000 0.000 0.274 5 R C -1.961 174.365 176.300 0.042 0.000 1.029 5 R CA -1.041 55.072 56.100 0.022 0.000 0.880 5 R CB 1.388 31.709 30.300 0.034 0.000 1.264 5 R HN 0.467 nan 8.270 nan 0.000 0.465 6 L N -0.121 121.134 121.223 0.053 0.000 2.298 6 L HA 0.928 5.268 4.340 0.000 0.000 0.268 6 L C -0.478 176.514 176.870 0.202 0.000 1.010 6 L CA -1.241 53.675 54.840 0.126 0.000 0.812 6 L CB 1.995 44.104 42.059 0.083 0.000 1.331 6 L HN 0.956 nan 8.230 nan 0.000 0.450 7 A N 1.145 124.143 122.820 0.297 0.000 2.483 7 A HA 0.333 4.653 4.320 0.000 0.000 0.298 7 A C -0.804 176.741 177.584 -0.065 0.000 1.052 7 A CA -0.609 51.517 52.037 0.149 0.000 0.978 7 A CB 0.829 20.001 19.000 0.286 0.000 1.506 7 A HN 0.697 nan 8.150 nan 0.000 0.388 8 R N 1.055 121.387 120.500 -0.279 0.000 2.679 8 R HA 0.356 4.696 4.340 0.000 0.000 0.268 8 R C -0.091 175.773 176.300 -0.727 0.000 1.044 8 R CA 0.697 56.427 56.100 -0.617 0.000 1.105 8 R CB 0.232 30.231 30.300 -0.502 0.000 0.989 8 R HN 0.848 nan 8.270 nan 0.000 0.447 9 H N 0.775 119.755 119.070 -0.150 0.000 3.566 9 H HA 0.216 4.772 4.556 0.000 0.000 0.259 9 H C 0.424 175.783 175.328 0.053 0.000 1.184 9 H CA 0.204 56.255 56.048 0.005 0.000 1.107 9 H CB 1.010 30.808 29.762 0.059 0.000 1.726 9 H HN 0.783 nan 8.280 nan 0.000 0.743 10 G N 0.522 109.344 108.800 0.036 0.000 2.634 10 G HA2 0.466 4.426 3.960 0.000 0.000 0.255 10 G HA3 0.466 4.426 3.960 0.000 0.000 0.255 10 G C 0.479 175.389 174.900 0.018 0.000 1.205 10 G CA 0.145 45.282 45.100 0.060 0.000 0.884 10 G HN 0.363 nan 8.290 nan 0.000 0.549 11 A N 0.263 123.098 122.820 0.024 0.000 2.896 11 A HA 0.590 4.910 4.320 0.000 0.000 0.232 11 A C 0.897 178.485 177.584 0.006 0.000 1.809 11 A CA -0.292 51.753 52.037 0.013 0.000 0.855 11 A CB 0.125 19.132 19.000 0.011 0.000 1.773 11 A HN 0.678 nan 8.150 nan 0.000 0.644 12 K N 0.633 121.038 120.400 0.008 0.000 2.349 12 K HA 0.110 4.431 4.320 0.000 0.000 0.288 12 K C -0.610 175.999 176.600 0.015 0.000 1.058 12 K CA -0.063 56.230 56.287 0.011 0.000 0.953 12 K CB 0.126 32.632 32.500 0.010 0.000 0.997 12 K HN 0.476 nan 8.250 nan 0.000 0.477 13 K N 1.778 122.192 120.400 0.022 0.000 3.071 13 K HA -0.227 4.093 4.320 0.000 0.000 0.265 13 K C -0.654 175.966 176.600 0.032 0.000 1.060 13 K CA 0.875 57.180 56.287 0.030 0.000 0.767 13 K CB -1.211 31.303 32.500 0.023 0.000 1.241 13 K HN 0.758 nan 8.250 nan 0.000 0.486 14 R N 0.959 121.479 120.500 0.033 0.000 2.473 14 R HA 0.240 4.580 4.340 0.000 0.000 0.303 14 R C -2.618 173.714 176.300 0.054 0.000 1.002 14 R CA -1.573 54.552 56.100 0.042 0.000 0.884 14 R CB 1.383 31.701 30.300 0.029 0.000 1.173 14 R HN -0.216 nan 8.270 nan 0.000 0.464 15 P HA 0.124 nan 4.420 nan 0.000 0.234 15 P C -1.306 176.109 177.300 0.193 0.000 1.799 15 P CA -0.079 63.106 63.100 0.142 0.000 1.118 15 P CB -0.132 31.765 31.700 0.329 0.000 1.827 16 F N 3.972 123.851 119.950 -0.117 0.000 2.385 16 F HA 0.446 4.973 4.527 -0.000 0.000 0.360 16 F C -0.831 174.872 175.800 -0.160 0.000 1.122 16 F CA -0.831 57.147 58.000 -0.037 0.000 1.090 16 F CB 0.830 39.815 39.000 -0.025 0.000 1.150 16 F HN 0.102 nan 8.300 nan 0.000 0.472 17 Y N 3.759 123.912 120.300 -0.244 0.000 2.487 17 Y HA 0.508 5.058 4.550 0.000 0.000 0.337 17 Y C -0.433 175.233 175.900 -0.388 0.000 1.076 17 Y CA -0.722 57.274 58.100 -0.174 0.000 1.115 17 Y CB 1.856 40.360 38.460 0.073 0.000 1.235 17 Y HN 0.446 nan 8.280 nan 0.000 0.468 18 Q N 1.434 121.243 119.800 0.015 0.000 2.289 18 Q HA 0.497 4.837 4.340 0.000 0.000 0.270 18 Q C -1.642 174.434 176.000 0.126 0.000 1.038 18 Q CA -0.954 54.873 55.803 0.040 0.000 0.812 18 Q CB 3.047 31.811 28.738 0.044 0.000 1.300 18 Q HN 0.407 nan 8.270 nan 0.000 0.427 19 V N 2.908 122.862 119.914 0.067 0.000 2.432 19 V HA 0.469 4.589 4.120 0.000 0.000 0.275 19 V C 0.240 176.345 176.094 0.018 0.000 1.043 19 V CA -0.505 61.820 62.300 0.040 0.000 0.925 19 V CB 0.916 32.731 31.823 -0.014 0.000 0.985 19 V HN 0.588 nan 8.190 nan 0.000 0.466 20 V N 2.986 122.944 119.914 0.074 0.000 3.102 20 V HA 0.773 4.893 4.120 0.000 0.000 0.312 20 V C -0.582 175.570 176.094 0.096 0.000 1.135 20 V CA -0.894 61.467 62.300 0.101 0.000 1.022 20 V CB 2.227 34.208 31.823 0.263 0.000 1.056 20 V HN 0.417 nan 8.190 nan 0.000 0.436 21 V N 2.131 122.099 119.914 0.090 0.000 2.350 21 V HA 0.916 5.036 4.120 0.000 0.000 0.276 21 V C 0.483 176.624 176.094 0.078 0.000 1.028 21 V CA 0.549 62.883 62.300 0.056 0.000 0.860 21 V CB 0.463 32.291 31.823 0.007 0.000 0.990 21 V HN 1.523 nan 8.190 nan 0.000 0.453 22 A N 3.716 126.572 122.820 0.060 0.000 2.594 22 A HA 0.784 5.104 4.320 0.000 0.000 0.291 22 A C -1.328 176.239 177.584 -0.027 0.000 1.105 22 A CA -0.802 51.253 52.037 0.031 0.000 0.694 22 A CB 1.465 20.491 19.000 0.045 0.000 1.291 22 A HN 0.692 nan 8.150 nan 0.000 0.410 23 D N 0.261 120.619 120.400 -0.070 0.000 2.313 23 D HA 0.498 5.138 4.640 0.000 0.000 0.247 23 D C 0.699 176.961 176.300 -0.063 0.000 1.094 23 D CA 0.215 54.174 54.000 -0.069 0.000 0.925 23 D CB 1.325 42.077 40.800 -0.079 0.000 1.188 23 D HN 0.276 nan 8.370 nan 0.000 0.430 24 S N 0.522 116.194 115.700 -0.048 0.000 2.556 24 S HA 0.044 4.514 4.470 0.000 0.000 0.216 24 S C 1.266 175.842 174.600 -0.041 0.000 0.970 24 S CA -0.129 58.047 58.200 -0.040 0.000 0.912 24 S CB 0.284 63.467 63.200 -0.028 0.000 0.790 24 S HN 0.294 nan 8.310 nan 0.000 0.504 25 R N 0.860 121.331 120.500 -0.047 0.000 2.365 25 R HA 0.385 4.725 4.340 0.000 0.000 0.223 25 R C 0.307 176.575 176.300 -0.053 0.000 0.899 25 R CA 0.190 56.264 56.100 -0.044 0.000 1.059 25 R CB -0.363 29.914 30.300 -0.039 0.000 1.086 25 R HN 0.319 nan 8.270 nan 0.000 0.522 26 N N 0.140 118.797 118.700 -0.071 0.000 2.137 26 N HA 0.528 5.268 4.740 0.000 0.000 0.170 26 N C -0.391 175.061 175.510 -0.096 0.000 1.308 26 N CA 0.288 53.285 53.050 -0.089 0.000 1.065 26 N CB 0.340 38.752 38.487 -0.124 0.000 1.282 26 N HN 0.064 nan 8.380 nan 0.000 0.393 27 A N -0.736 122.002 122.820 -0.137 0.000 2.493 27 A HA 0.433 4.753 4.320 0.000 0.000 0.300 27 A C -0.230 177.252 177.584 -0.170 0.000 1.152 27 A CA -0.473 51.488 52.037 -0.126 0.000 0.643 27 A CB 0.357 19.291 19.000 -0.109 0.000 1.316 27 A HN 0.495 nan 8.150 nan 0.000 0.469 28 R N -0.238 120.200 120.500 -0.104 0.000 2.193 28 R HA 0.041 4.381 4.340 0.000 0.000 0.213 28 R C -0.060 176.190 176.300 -0.085 0.000 1.055 28 R CA 1.737 57.806 56.100 -0.053 0.000 0.995 28 R CB -0.096 30.215 30.300 0.018 0.000 0.893 28 R HN 0.523 nan 8.270 nan 0.000 0.459 29 N N 0.246 118.849 118.700 -0.163 0.000 2.220 29 N HA 0.083 4.823 4.740 0.000 0.000 0.195 29 N C 0.771 176.081 175.510 -0.334 0.000 1.123 29 N CA 0.644 53.615 53.050 -0.132 0.000 0.874 29 N CB 1.075 39.525 38.487 -0.062 0.000 0.995 29 N HN 0.326 nan 8.380 nan 0.000 0.498 30 G N 0.742 109.289 108.800 -0.421 0.000 3.152 30 G HA2 0.071 4.031 3.960 0.000 0.000 0.157 30 G HA3 0.071 4.031 3.960 0.000 0.000 0.157 30 G C 0.117 174.666 174.900 -0.585 0.000 1.786 30 G CA -0.327 44.555 45.100 -0.363 0.000 1.055 30 G HN 0.095 nan 8.290 nan 0.000 0.528 31 R N -0.126 120.150 120.500 -0.372 0.000 2.421 31 R HA 0.264 4.604 4.340 0.000 0.000 0.305 31 R C -0.862 175.218 176.300 -0.366 0.000 1.039 31 R CA -0.143 55.790 56.100 -0.278 0.000 1.003 31 R CB -0.170 30.048 30.300 -0.136 0.000 0.959 31 R HN 0.208 nan 8.270 nan 0.000 0.427 32 F N 3.932 123.881 119.950 -0.001 0.000 2.378 32 F HA 0.211 4.738 4.527 0.000 0.000 0.325 32 F C 1.365 177.143 175.800 -0.038 0.000 1.097 32 F CA -0.856 57.140 58.000 -0.006 0.000 1.079 32 F CB 0.745 39.752 39.000 0.011 0.000 1.240 32 F HN 0.343 nan 8.300 nan 0.000 0.519 33 I N 0.046 120.691 120.570 0.125 0.000 2.512 33 I HA 0.044 4.214 4.170 0.000 0.000 0.247 33 I C 0.330 176.474 176.117 0.044 0.000 1.094 33 I CA 1.043 62.350 61.300 0.011 0.000 1.427 33 I CB -0.785 37.145 38.000 -0.116 0.000 1.149 33 I HN 0.708 nan 8.210 nan 0.000 0.438 34 E N -0.129 120.112 120.200 0.068 0.000 2.401 34 E HA 0.445 4.795 4.350 0.000 0.000 0.280 34 E C -0.785 175.813 176.600 -0.003 0.000 1.039 34 E CA -0.830 55.584 56.400 0.022 0.000 0.814 34 E CB 1.590 31.297 29.700 0.012 0.000 1.275 34 E HN -0.064 nan 8.360 nan 0.000 0.448 35 R N 0.113 120.560 120.500 -0.088 0.000 2.738 35 R HA 0.446 4.786 4.340 0.000 0.000 0.275 35 R C 0.196 176.435 176.300 -0.100 0.000 1.121 35 R CA 0.275 56.295 56.100 -0.132 0.000 1.207 35 R CB 1.010 31.191 30.300 -0.197 0.000 1.141 35 R HN 0.422 nan 8.270 nan 0.000 0.571 36 V N -1.577 118.242 119.914 -0.157 0.000 3.331 36 V HA 0.305 4.425 4.120 0.000 0.000 0.259 36 V C -0.365 175.604 176.094 -0.209 0.000 1.735 36 V CA 0.877 63.108 62.300 -0.115 0.000 1.032 36 V CB 1.072 32.885 31.823 -0.017 0.000 0.892 36 V HN 0.920 nan 8.190 nan 0.000 0.384 37 G N -0.326 108.267 108.800 -0.346 0.000 2.523 37 G HA2 0.565 4.525 3.960 0.000 0.000 0.291 37 G HA3 0.565 4.525 3.960 0.000 0.000 0.291 37 G C -1.862 172.743 174.900 -0.491 0.000 1.450 37 G CA -0.523 44.349 45.100 -0.380 0.000 0.790 37 G HN 0.139 nan 8.290 nan 0.000 0.496 38 F N -0.568 119.439 119.950 0.094 0.000 2.593 38 F HA 0.837 5.364 4.527 -0.000 0.000 0.320 38 F C -0.654 175.299 175.800 0.255 0.000 1.060 38 F CA -0.972 57.097 58.000 0.115 0.000 0.940 38 F CB 2.854 41.989 39.000 0.226 0.000 1.268 38 F HN 0.471 nan 8.300 nan 0.000 0.475 39 F N 1.565 121.650 119.950 0.224 0.000 2.608 39 F HA 0.463 4.990 4.527 -0.000 0.000 0.309 39 F C -1.526 174.434 175.800 0.268 0.000 1.103 39 F CA -0.971 57.149 58.000 0.200 0.000 0.954 39 F CB 1.626 40.700 39.000 0.123 0.000 1.267 39 F HN 0.342 nan 8.300 nan 0.000 0.444 40 N N 6.266 124.652 118.700 -0.523 0.000 2.400 40 N HA 0.393 5.133 4.740 0.000 0.000 0.288 40 N C -2.369 172.554 175.510 -0.979 0.000 1.024 40 N CA -1.445 51.382 53.050 -0.372 0.000 0.894 40 N CB 2.349 40.716 38.487 -0.199 0.000 1.173 40 N HN 0.366 nan 8.380 nan 0.000 0.487 41 P HA 0.122 nan 4.420 nan 0.000 0.252 41 P C 1.153 178.396 177.300 -0.096 0.000 1.218 41 P CA 0.435 63.442 63.100 -0.154 0.000 0.807 41 P CB 0.396 32.193 31.700 0.160 0.000 1.072 42 I N -4.512 116.011 120.570 -0.078 0.000 3.860 42 I HA 0.488 4.658 4.170 0.000 0.000 0.319 42 I C 0.503 176.582 176.117 -0.063 0.000 1.279 42 I CA -0.141 61.140 61.300 -0.031 0.000 1.220 42 I CB -0.730 37.275 38.000 0.009 0.000 1.027 42 I HN -0.211 nan 8.210 nan 0.000 0.428 43 A N 1.739 124.480 122.820 -0.133 0.000 2.303 43 A HA -0.159 4.161 4.320 0.000 0.000 0.286 43 A C 0.533 178.075 177.584 -0.071 0.000 1.429 43 A CA 0.683 52.645 52.037 -0.124 0.000 0.738 43 A CB -2.278 16.672 19.000 -0.083 0.000 1.149 43 A HN 0.560 nan 8.150 nan 0.000 0.364 44 S N 0.424 116.083 115.700 -0.067 0.000 2.593 44 S HA 0.348 4.818 4.470 0.000 0.000 0.269 44 S C 1.097 175.670 174.600 -0.046 0.000 1.334 44 S CA -0.248 57.920 58.200 -0.053 0.000 1.015 44 S CB 0.595 63.757 63.200 -0.064 0.000 0.912 44 S HN 0.558 nan 8.310 nan 0.000 0.541 45 E N 0.888 121.062 120.200 -0.043 0.000 2.451 45 E HA 0.040 4.390 4.350 0.000 0.000 0.194 45 E C 0.355 176.930 176.600 -0.043 0.000 1.027 45 E CA -0.085 56.295 56.400 -0.033 0.000 0.914 45 E CB 0.028 29.711 29.700 -0.028 0.000 1.054 45 E HN 0.622 nan 8.360 nan 0.000 0.461 46 K N 1.455 121.815 120.400 -0.066 0.000 2.187 46 K HA 0.060 4.380 4.320 0.000 0.000 0.247 46 K C 0.315 176.874 176.600 -0.068 0.000 1.019 46 K CA -0.442 55.793 56.287 -0.087 0.000 0.893 46 K CB 0.439 32.848 32.500 -0.150 0.000 1.025 46 K HN -0.128 nan 8.250 nan 0.000 0.500 47 E N 0.875 121.029 120.200 -0.076 0.000 2.351 47 E HA -0.075 4.275 4.350 0.000 0.000 0.266 47 E C -0.716 175.857 176.600 -0.045 0.000 1.031 47 E CA -0.159 56.212 56.400 -0.049 0.000 0.911 47 E CB 0.423 30.096 29.700 -0.045 0.000 0.986 47 E HN 0.733 nan 8.360 nan 0.000 0.446 48 E N 2.261 122.472 120.200 0.018 0.000 2.160 48 E HA -0.239 4.111 4.350 0.000 0.000 0.180 48 E C 0.347 177.017 176.600 0.116 0.000 1.452 48 E CA 0.423 56.885 56.400 0.103 0.000 0.683 48 E CB -1.054 28.755 29.700 0.182 0.000 1.072 48 E HN 0.869 nan 8.360 nan 0.000 0.332 49 G N 1.313 110.172 108.800 0.099 0.000 2.985 49 G HA2 0.044 4.004 3.960 0.000 0.000 0.209 49 G HA3 0.044 4.004 3.960 0.000 0.000 0.209 49 G C 0.123 175.228 174.900 0.342 0.000 1.165 49 G CA 0.618 45.832 45.100 0.191 0.000 0.776 49 G HN 0.266 nan 8.290 nan 0.000 0.541 50 T N -0.147 114.595 114.554 0.314 0.000 2.949 50 T HA 0.609 4.959 4.350 0.000 0.000 0.300 50 T C -0.669 174.206 174.700 0.291 0.000 0.988 50 T CA -0.635 61.659 62.100 0.323 0.000 0.993 50 T CB 2.486 71.493 68.868 0.230 0.000 0.984 50 T HN 0.301 nan 8.240 nan 0.000 0.442 51 R N 3.100 123.748 120.500 0.245 0.000 2.740 51 R HA 0.715 5.055 4.340 0.000 0.000 0.273 51 R C -0.843 175.452 176.300 -0.009 0.000 0.998 51 R CA -0.856 55.287 56.100 0.071 0.000 0.900 51 R CB 1.048 31.313 30.300 -0.059 0.000 1.223 51 R HN 0.635 nan 8.270 nan 0.000 0.466 52 L N -1.797 119.409 121.223 -0.027 0.000 4.368 52 L HA 0.451 4.791 4.340 0.000 0.000 0.430 52 L C -0.972 175.878 176.870 -0.034 0.000 1.098 52 L CA -0.784 54.038 54.840 -0.030 0.000 1.557 52 L CB 0.288 42.352 42.059 0.008 0.000 1.638 52 L HN 0.553 nan 8.230 nan 0.000 0.622 53 D N 0.804 121.181 120.400 -0.037 0.000 8.589 53 D HA -0.218 4.422 4.640 0.000 0.000 0.344 53 D C 0.073 176.363 176.300 -0.016 0.000 2.817 53 D CA 1.564 55.546 54.000 -0.030 0.000 1.929 53 D CB -0.019 40.760 40.800 -0.036 0.000 1.170 53 D HN 0.248 nan 8.370 nan 0.000 1.202 54 L N 0.201 121.413 121.223 -0.018 0.000 2.806 54 L HA 0.171 4.511 4.340 0.000 0.000 0.242 54 L C 1.580 178.435 176.870 -0.025 0.000 1.068 54 L CA 1.249 56.079 54.840 -0.017 0.000 0.923 54 L CB 0.108 42.158 42.059 -0.015 0.000 1.364 54 L HN 0.527 nan 8.230 nan 0.000 0.511 55 D N -1.335 119.043 120.400 -0.036 0.000 2.301 55 D HA -0.050 4.590 4.640 0.000 0.000 0.206 55 D C 1.334 177.582 176.300 -0.086 0.000 0.979 55 D CA 0.294 54.258 54.000 -0.060 0.000 0.874 55 D CB 0.177 40.935 40.800 -0.070 0.000 0.968 55 D HN 0.237 nan 8.370 nan 0.000 0.510 56 R N 0.119 120.587 120.500 -0.053 0.000 2.344 56 R HA 0.300 4.640 4.340 0.000 0.000 0.209 56 R C 1.500 177.821 176.300 0.035 0.000 0.886 56 R CA -0.174 55.904 56.100 -0.036 0.000 1.040 56 R CB 0.270 30.630 30.300 0.101 0.000 1.114 56 R HN 0.211 nan 8.270 nan 0.000 0.547 57 I N 0.965 121.548 120.570 0.022 0.000 3.826 57 I HA 0.177 4.347 4.170 0.000 0.000 0.319 57 I C 0.364 176.482 176.117 0.001 0.000 1.394 57 I CA 0.145 61.462 61.300 0.029 0.000 1.197 57 I CB 0.118 38.127 38.000 0.015 0.000 1.096 57 I HN 0.005 nan 8.210 nan 0.000 0.409 58 A N -0.586 122.222 122.820 -0.020 0.000 2.631 58 A HA 0.142 4.462 4.320 0.000 0.000 0.258 58 A C 0.946 178.494 177.584 -0.060 0.000 1.027 58 A CA -0.235 51.781 52.037 -0.035 0.000 1.015 58 A CB -0.356 18.624 19.000 -0.032 0.000 1.206 58 A HN 0.573 nan 8.150 nan 0.000 0.556 59 H N -2.353 116.552 119.070 -0.274 0.000 2.998 59 H HA 0.066 4.622 4.556 0.000 0.000 0.223 59 H C 0.799 175.770 175.328 -0.595 0.000 0.906 59 H CA 0.506 56.258 56.048 -0.492 0.000 1.014 59 H CB 0.252 29.597 29.762 -0.695 0.000 1.389 59 H HN 0.515 nan 8.280 nan 0.000 0.467 60 W N 1.494 122.872 121.300 0.131 0.000 3.077 60 W HA 0.186 4.846 4.660 0.000 0.000 0.266 60 W C 1.625 178.147 176.519 0.004 0.000 1.300 60 W CA 0.266 57.647 57.345 0.061 0.000 1.586 60 W CB 0.673 30.182 29.460 0.081 0.000 1.103 60 W HN -0.057 nan 8.180 nan 0.000 0.652 61 V N 0.047 120.038 119.914 0.128 0.000 3.649 61 V HA 0.130 4.250 4.120 0.000 0.000 0.275 61 V C 2.018 178.112 176.094 -0.001 0.000 1.281 61 V CA 1.403 63.742 62.300 0.066 0.000 1.143 61 V CB -0.734 31.112 31.823 0.039 0.000 0.892 61 V HN 0.296 nan 8.190 nan 0.000 0.441 62 G N 0.114 108.873 108.800 -0.069 0.000 2.408 62 G HA2 -0.133 3.827 3.960 0.000 0.000 0.215 62 G HA3 -0.133 3.827 3.960 0.000 0.000 0.215 62 G C 1.323 176.175 174.900 -0.080 0.000 1.156 62 G CA 0.338 45.367 45.100 -0.119 0.000 0.793 62 G HN 0.535 nan 8.290 nan 0.000 0.535 63 Q N -0.404 119.372 119.800 -0.040 0.000 2.247 63 Q HA 0.445 4.785 4.340 0.000 0.000 0.211 63 Q C 0.636 176.672 176.000 0.060 0.000 0.861 63 Q CA 0.436 56.250 55.803 0.017 0.000 0.949 63 Q CB 1.066 29.842 28.738 0.063 0.000 1.115 63 Q HN 0.525 nan 8.270 nan 0.000 0.507 64 G N 0.046 108.883 108.800 0.062 0.000 2.788 64 G HA2 0.355 4.315 3.960 0.000 0.000 0.686 64 G HA3 0.355 4.315 3.960 0.000 0.000 0.686 64 G C -0.787 174.163 174.900 0.083 0.000 1.147 64 G CA -0.520 44.612 45.100 0.054 0.000 0.755 64 G HN 0.804 nan 8.290 nan 0.000 0.634 65 A N 0.422 123.283 122.820 0.067 0.000 1.518 65 A HA 0.765 5.085 4.320 0.000 0.000 0.231 65 A C 0.015 177.629 177.584 0.050 0.000 0.946 65 A CA 0.759 52.835 52.037 0.066 0.000 0.693 65 A CB -0.256 18.809 19.000 0.107 0.000 0.601 65 A HN 2.766 nan 8.150 nan 0.000 0.324 66 T N 0.862 115.433 114.554 0.027 0.000 2.922 66 T HA 0.801 5.151 4.350 0.000 0.000 0.285 66 T C 0.738 175.442 174.700 0.006 0.000 1.005 66 T CA -0.012 62.096 62.100 0.013 0.000 1.061 66 T CB 0.823 69.692 68.868 0.003 0.000 1.007 66 T HN 1.615 nan 8.240 nan 0.000 0.502 67 I N -0.595 119.971 120.570 -0.008 0.000 3.830 67 I HA 0.768 4.938 4.170 0.000 0.000 0.272 67 I C -0.071 176.021 176.117 -0.042 0.000 1.333 67 I CA -1.231 60.054 61.300 -0.024 0.000 1.006 67 I CB 1.242 39.222 38.000 -0.033 0.000 1.472 67 I HN 0.574 nan 8.210 nan 0.000 0.604 68 S N 0.201 115.857 115.700 -0.073 0.000 2.715 68 S HA 0.196 4.666 4.470 0.000 0.000 0.307 68 S C 0.439 174.975 174.600 -0.106 0.000 1.119 68 S CA -0.254 57.892 58.200 -0.089 0.000 0.937 68 S CB 1.607 64.736 63.200 -0.118 0.000 1.150 68 S HN 0.828 nan 8.310 nan 0.000 0.521 69 D N 1.065 121.404 120.400 -0.101 0.000 2.149 69 D HA -0.136 4.504 4.640 0.000 0.000 0.201 69 D C 1.383 177.618 176.300 -0.107 0.000 0.972 69 D CA 0.932 54.881 54.000 -0.085 0.000 0.835 69 D CB -0.100 40.663 40.800 -0.063 0.000 0.966 69 D HN 0.366 nan 8.370 nan 0.000 0.476 70 R N 0.701 121.101 120.500 -0.166 0.000 2.073 70 R HA -0.051 4.289 4.340 0.000 0.000 0.234 70 R C 2.743 178.873 176.300 -0.283 0.000 1.134 70 R CA 1.250 57.212 56.100 -0.231 0.000 0.952 70 R CB -0.510 29.562 30.300 -0.381 0.000 0.850 70 R HN 0.093 nan 8.270 nan 0.000 0.433 71 V N 1.432 121.156 119.914 -0.317 0.000 2.252 71 V HA -0.309 3.811 4.120 0.000 0.000 0.249 71 V C 2.541 178.562 176.094 -0.122 0.000 1.056 71 V CA 2.072 64.231 62.300 -0.235 0.000 1.022 71 V CB -1.019 30.691 31.823 -0.189 0.000 0.641 71 V HN 0.440 nan 8.190 nan 0.000 0.445 72 A N 0.152 122.916 122.820 -0.094 0.000 1.917 72 A HA -0.182 4.138 4.320 0.000 0.000 0.219 72 A C 2.243 179.802 177.584 -0.040 0.000 1.182 72 A CA 2.411 54.415 52.037 -0.056 0.000 0.633 72 A CB -0.777 18.195 19.000 -0.047 0.000 0.819 72 A HN 0.709 nan 8.150 nan 0.000 0.448 73 A N -1.858 120.934 122.820 -0.047 0.000 2.238 73 A HA 0.370 4.690 4.320 0.000 0.000 0.208 73 A C 1.759 179.342 177.584 -0.002 0.000 1.177 73 A CA 1.078 53.103 52.037 -0.020 0.000 0.804 73 A CB -0.238 18.755 19.000 -0.011 0.000 0.823 73 A HN 0.612 nan 8.150 nan 0.000 0.482 74 L N -1.089 120.122 121.223 -0.019 0.000 2.470 74 L HA 0.228 4.568 4.340 0.000 0.000 0.219 74 L C 1.585 178.465 176.870 0.017 0.000 1.071 74 L CA 0.892 55.741 54.840 0.015 0.000 0.850 74 L CB -0.193 41.852 42.059 -0.023 0.000 1.040 74 L HN 0.191 nan 8.230 nan 0.000 0.475 75 I N 0.990 121.557 120.570 -0.004 0.000 2.264 75 I HA -0.286 3.884 4.170 0.000 0.000 0.248 75 I C 2.362 178.483 176.117 0.008 0.000 1.111 75 I CA 1.754 63.054 61.300 -0.000 0.000 1.382 75 I CB -1.415 36.579 38.000 -0.009 0.000 1.060 75 I HN 0.481 nan 8.210 nan 0.000 0.418 76 K N 0.936 121.342 120.400 0.009 0.000 2.103 76 K HA -0.088 4.232 4.320 0.000 0.000 0.204 76 K C 1.553 178.166 176.600 0.021 0.000 1.052 76 K CA 1.255 57.549 56.287 0.013 0.000 0.945 76 K CB -0.332 32.174 32.500 0.010 0.000 0.722 76 K HN 0.278 nan 8.250 nan 0.000 0.443 77 E N 0.932 121.151 120.200 0.032 0.000 2.474 77 E HA -0.015 4.335 4.350 0.000 0.000 0.195 77 E C 1.167 177.796 176.600 0.048 0.000 1.039 77 E CA 0.306 56.732 56.400 0.042 0.000 0.881 77 E CB 0.896 30.632 29.700 0.060 0.000 0.970 77 E HN 0.361 nan 8.360 nan 0.000 0.486 78 V N -2.681 117.259 119.914 0.043 0.000 3.528 78 V HA 0.170 4.290 4.120 0.000 0.000 0.294 78 V C 0.174 176.285 176.094 0.028 0.000 1.404 78 V CA -0.452 61.873 62.300 0.041 0.000 1.065 78 V CB -0.172 31.680 31.823 0.048 0.000 0.904 78 V HN 0.179 nan 8.190 nan 0.000 0.435 79 N N 1.219 119.933 118.700 0.023 0.000 2.758 79 N HA -0.212 4.528 4.740 0.000 0.000 0.248 79 N C 0.199 175.716 175.510 0.012 0.000 1.076 79 N CA 1.386 54.446 53.050 0.016 0.000 0.696 79 N CB -0.828 37.668 38.487 0.015 0.000 0.979 79 N HN 0.846 nan 8.380 nan 0.000 0.550 80 K N 0.000 120.407 120.400 0.011 0.000 2.780 80 K HA 0.000 4.320 4.320 0.000 0.000 0.191 80 K CA 0.000 56.291 56.287 0.007 0.000 0.838 80 K CB 0.000 32.504 32.500 0.006 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543