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 3n1x_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATFPIMSNFE RDFVIQLVPV DTEDTMDQVA EKCAYHSINR RVHPQPEKIL DATA SEQUENCE RVRRHEDGTL FPRGMIVSDA GLRPTETLDI IFMDN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.625 177.584 0.068 0.000 1.274 2 A CA 0.000 52.055 52.037 0.030 0.000 0.836 2 A CB 0.000 19.006 19.000 0.011 0.000 0.831 3 T N 0.700 115.301 114.554 0.079 0.000 2.814 3 T HA 0.526 4.876 4.350 -0.001 0.000 0.297 3 T C -1.130 173.679 174.700 0.183 0.000 0.956 3 T CA 0.517 62.676 62.100 0.099 0.000 1.123 3 T CB -0.284 68.616 68.868 0.052 0.000 0.902 3 T HN 0.648 nan 8.240 nan 0.000 0.528 4 F N 8.169 128.114 119.950 -0.008 0.000 2.607 4 F HA 0.509 5.035 4.527 -0.001 0.000 0.322 4 F C -2.570 173.228 175.800 -0.003 0.000 1.176 4 F CA -2.148 55.848 58.000 -0.008 0.000 0.977 4 F CB 2.088 41.081 39.000 -0.011 0.000 1.242 4 F HN 0.355 nan 8.300 nan 0.000 0.465 5 P HA 0.438 nan 4.420 nan 0.000 0.285 5 P C -1.158 175.973 177.300 -0.281 0.000 1.259 5 P CA -0.074 62.861 63.100 -0.275 0.000 0.794 5 P CB 2.035 33.571 31.700 -0.274 0.000 0.940 6 I N -0.092 120.436 120.570 -0.071 0.000 3.145 6 I HA 0.618 4.787 4.170 -0.001 0.000 0.313 6 I C -0.675 175.435 176.117 -0.011 0.000 1.122 6 I CA -1.517 59.779 61.300 -0.007 0.000 0.987 6 I CB 1.628 39.699 38.000 0.118 0.000 1.236 6 I HN -0.005 nan 8.210 nan 0.000 0.453 7 M N 2.533 122.131 119.600 -0.003 0.000 2.114 7 M HA 0.379 4.859 4.480 -0.001 0.000 0.332 7 M C -0.279 176.016 176.300 -0.008 0.000 1.014 7 M CA -0.285 54.999 55.300 -0.027 0.000 0.956 7 M CB 0.827 33.392 32.600 -0.058 0.000 1.551 7 M HN 0.797 nan 8.290 nan 0.000 0.427 8 S N 3.149 118.854 115.700 0.009 0.000 2.430 8 S HA 0.330 4.799 4.470 -0.001 0.000 0.289 8 S C -0.201 174.412 174.600 0.021 0.000 1.143 8 S CA -0.426 57.802 58.200 0.046 0.000 1.067 8 S CB 0.083 63.357 63.200 0.123 0.000 0.964 8 S HN 0.631 nan 8.310 nan 0.000 0.485 9 N N 4.976 123.672 118.700 -0.007 0.000 2.817 9 N HA 0.266 5.006 4.740 -0.001 0.000 0.234 9 N C -1.280 174.252 175.510 0.036 0.000 1.066 9 N CA -0.559 52.481 53.050 -0.016 0.000 0.926 9 N CB -0.125 38.304 38.487 -0.097 0.000 1.176 9 N HN 0.597 nan 8.380 nan 0.000 0.506 10 F N 1.460 121.401 119.950 -0.014 0.000 2.443 10 F HA 0.162 4.688 4.527 -0.001 0.000 0.353 10 F C 1.135 176.961 175.800 0.043 0.000 1.101 10 F CA -0.572 57.430 58.000 0.003 0.000 1.226 10 F CB 0.667 39.681 39.000 0.023 0.000 1.140 10 F HN 0.392 nan 8.300 nan 0.000 0.557 11 E N 4.907 125.143 120.200 0.059 0.000 2.413 11 E HA 0.083 4.432 4.350 -0.001 0.000 0.263 11 E C 0.433 177.305 176.600 0.453 0.000 1.015 11 E CA -0.038 56.502 56.400 0.233 0.000 0.916 11 E CB 0.434 30.250 29.700 0.194 0.000 0.947 11 E HN 0.811 nan 8.360 nan 0.000 0.440 12 R N 0.793 121.474 120.500 0.302 0.000 4.010 12 R HA -0.230 4.110 4.340 -0.001 0.000 0.409 12 R C -0.025 176.416 176.300 0.235 0.000 1.120 12 R CA 1.327 57.576 56.100 0.249 0.000 1.244 12 R CB -1.539 28.907 30.300 0.244 0.000 1.799 12 R HN 0.645 nan 8.270 nan 0.000 0.559 13 D N 0.182 120.744 120.400 0.270 0.000 2.398 13 D HA 0.100 4.740 4.640 -0.001 0.000 0.247 13 D C 0.848 177.296 176.300 0.247 0.000 1.227 13 D CA -0.171 53.974 54.000 0.241 0.000 0.980 13 D CB 0.395 41.313 40.800 0.197 0.000 1.106 13 D HN 0.100 nan 8.370 nan 0.000 0.493 14 F N -0.124 119.856 119.950 0.050 0.000 2.678 14 F HA 0.434 4.960 4.527 -0.000 0.000 0.305 14 F C -0.383 175.434 175.800 0.027 0.000 1.090 14 F CA -0.460 57.562 58.000 0.035 0.000 1.272 14 F CB 0.525 39.537 39.000 0.020 0.000 1.060 14 F HN 0.037 nan 8.300 nan 0.000 0.576 15 V N 2.499 122.019 119.914 -0.656 0.000 2.852 15 V HA 0.356 4.476 4.120 -0.001 0.000 0.300 15 V C -0.493 175.385 176.094 -0.359 0.000 1.205 15 V CA -1.225 60.609 62.300 -0.777 0.000 0.940 15 V CB 2.171 33.077 31.823 -1.529 0.000 1.047 15 V HN 0.206 nan 8.190 nan 0.000 0.429 16 I N 6.018 126.438 120.570 -0.250 0.000 2.648 16 I HA 0.281 4.451 4.170 -0.001 0.000 0.284 16 I C 0.237 176.267 176.117 -0.144 0.000 1.153 16 I CA 0.206 61.411 61.300 -0.159 0.000 1.426 16 I CB 0.625 38.528 38.000 -0.161 0.000 1.381 16 I HN 0.645 nan 8.210 nan 0.000 0.571 17 Q N 4.582 124.328 119.800 -0.090 0.000 2.433 17 Q HA 0.517 4.857 4.340 -0.001 0.000 0.279 17 Q C -1.088 174.865 176.000 -0.079 0.000 1.105 17 Q CA -1.153 54.592 55.803 -0.096 0.000 0.815 17 Q CB 2.841 31.525 28.738 -0.090 0.000 1.403 17 Q HN 0.436 nan 8.270 nan 0.000 0.435 18 L N 1.570 122.731 121.223 -0.103 0.000 2.313 18 L HA 0.329 4.669 4.340 -0.001 0.000 0.282 18 L C -1.370 175.444 176.870 -0.094 0.000 1.092 18 L CA 0.056 54.841 54.840 -0.091 0.000 0.831 18 L CB 0.786 42.787 42.059 -0.097 0.000 1.159 18 L HN 0.406 nan 8.230 nan 0.000 0.442 19 V N 7.368 127.263 119.914 -0.031 0.000 2.443 19 V HA 0.423 4.542 4.120 -0.001 0.000 0.293 19 V C -2.206 173.908 176.094 0.034 0.000 1.021 19 V CA -1.384 60.929 62.300 0.021 0.000 0.848 19 V CB 1.534 33.425 31.823 0.114 0.000 0.998 19 V HN 0.716 nan 8.190 nan 0.000 0.424 20 P HA 0.164 nan 4.420 nan 0.000 0.270 20 P C -0.192 177.150 177.300 0.070 0.000 1.242 20 P CA 0.395 63.515 63.100 0.032 0.000 0.768 20 P CB 1.245 32.956 31.700 0.018 0.000 0.820 21 V N 1.078 121.055 119.914 0.105 0.000 3.345 21 V HA 0.616 4.735 4.120 -0.001 0.000 0.308 21 V C -0.134 176.025 176.094 0.110 0.000 1.168 21 V CA -0.842 61.522 62.300 0.108 0.000 1.024 21 V CB 1.228 33.126 31.823 0.124 0.000 1.211 21 V HN 0.282 nan 8.190 nan 0.000 0.461 22 D N -0.737 119.706 120.400 0.070 0.000 2.198 22 D HA 0.494 5.134 4.640 -0.001 0.000 0.247 22 D C 1.213 177.515 176.300 0.003 0.000 1.010 22 D CA 0.242 54.270 54.000 0.047 0.000 0.880 22 D CB 2.096 42.907 40.800 0.019 0.000 1.209 22 D HN 0.902 nan 8.370 nan 0.000 0.451 23 T N -0.335 114.202 114.554 -0.028 0.000 2.962 23 T HA -0.091 4.259 4.350 -0.001 0.000 0.270 23 T C 1.165 175.798 174.700 -0.111 0.000 1.088 23 T CA 0.662 62.682 62.100 -0.132 0.000 1.127 23 T CB 0.010 68.797 68.868 -0.135 0.000 0.883 23 T HN 0.328 nan 8.240 nan 0.000 0.493 24 E N 1.373 121.536 120.200 -0.063 0.000 2.299 24 E HA 0.072 4.421 4.350 -0.001 0.000 0.193 24 E C 0.097 176.671 176.600 -0.044 0.000 0.998 24 E CA 0.199 56.569 56.400 -0.051 0.000 0.851 24 E CB -0.359 29.321 29.700 -0.032 0.000 0.795 24 E HN 0.562 nan 8.360 nan 0.000 0.492 25 D N 2.208 122.588 120.400 -0.033 0.000 2.525 25 D HA -0.032 4.607 4.640 -0.001 0.000 0.235 25 D C 0.534 176.814 176.300 -0.033 0.000 1.137 25 D CA 0.448 54.436 54.000 -0.021 0.000 0.868 25 D CB 0.597 41.397 40.800 -0.001 0.000 1.180 25 D HN 0.040 nan 8.370 nan 0.000 0.465 26 T N -0.267 114.274 114.554 -0.021 0.000 2.813 26 T HA 0.068 4.418 4.350 -0.001 0.000 0.297 26 T C 1.824 176.523 174.700 -0.002 0.000 1.036 26 T CA -0.853 61.236 62.100 -0.019 0.000 1.044 26 T CB 0.636 69.500 68.868 -0.007 0.000 0.993 26 T HN 0.119 nan 8.240 nan 0.000 0.535 27 M N 0.914 120.519 119.600 0.008 0.000 2.088 27 M HA -0.150 4.329 4.480 -0.001 0.000 0.256 27 M C 1.778 178.098 176.300 0.033 0.000 1.071 27 M CA 1.817 57.141 55.300 0.041 0.000 1.097 27 M CB -1.761 30.887 32.600 0.080 0.000 1.315 27 M HN 0.677 nan 8.290 nan 0.000 0.406 28 D N 0.318 120.733 120.400 0.025 0.000 2.149 28 D HA -0.192 4.448 4.640 -0.001 0.000 0.194 28 D C 2.173 178.491 176.300 0.031 0.000 1.001 28 D CA 1.366 55.381 54.000 0.024 0.000 0.849 28 D CB -0.289 40.524 40.800 0.021 0.000 0.939 28 D HN 0.551 nan 8.370 nan 0.000 0.449 29 Q N -0.269 119.547 119.800 0.026 0.000 2.245 29 Q HA -0.006 4.334 4.340 -0.001 0.000 0.201 29 Q C 2.334 178.360 176.000 0.043 0.000 0.955 29 Q CA 0.250 56.071 55.803 0.029 0.000 0.870 29 Q CB 0.308 29.056 28.738 0.017 0.000 0.945 29 Q HN 0.133 nan 8.270 nan 0.000 0.461 30 V N 1.344 121.285 119.914 0.045 0.000 2.220 30 V HA -0.342 3.778 4.120 -0.001 0.000 0.246 30 V C 2.362 178.505 176.094 0.081 0.000 1.049 30 V CA 2.052 64.391 62.300 0.065 0.000 1.003 30 V CB -1.165 30.698 31.823 0.067 0.000 0.634 30 V HN 0.439 nan 8.190 nan 0.000 0.444 31 A N 0.123 122.977 122.820 0.057 0.000 1.915 31 A HA -0.383 3.937 4.320 -0.001 0.000 0.220 31 A C 2.198 179.859 177.584 0.129 0.000 1.198 31 A CA 2.752 54.821 52.037 0.052 0.000 0.647 31 A CB -0.735 18.261 19.000 -0.008 0.000 0.825 31 A HN 0.712 nan 8.150 nan 0.000 0.456 32 E N -0.120 120.140 120.200 0.101 0.000 2.077 32 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 32 E C 1.936 178.615 176.600 0.132 0.000 0.989 32 E CA 1.973 58.442 56.400 0.114 0.000 0.800 32 E CB -0.245 29.500 29.700 0.075 0.000 0.746 32 E HN 0.630 nan 8.360 nan 0.000 0.452 33 K N -0.387 120.078 120.400 0.109 0.000 2.097 33 K HA -0.096 4.224 4.320 -0.001 0.000 0.206 33 K C 2.292 179.015 176.600 0.206 0.000 1.049 33 K CA 1.287 57.638 56.287 0.106 0.000 0.933 33 K CB -0.248 32.299 32.500 0.078 0.000 0.717 33 K HN 0.260 nan 8.250 nan 0.000 0.442 34 C N 0.577 120.029 119.300 0.253 0.000 2.413 34 C HA -0.142 4.317 4.460 -0.001 0.000 0.278 34 C C 2.861 178.062 174.990 0.352 0.000 1.224 34 C CA 0.928 60.163 59.018 0.362 0.000 1.732 34 C CB -1.090 26.878 27.740 0.379 0.000 2.050 34 C HN 0.568 nan 8.230 nan 0.000 0.463 35 A N -0.379 122.692 122.820 0.418 0.000 1.927 35 A HA -0.323 3.997 4.320 -0.001 0.000 0.220 35 A C 1.999 179.529 177.584 -0.090 0.000 1.185 35 A CA 2.312 54.383 52.037 0.058 0.000 0.639 35 A CB -1.259 17.877 19.000 0.226 0.000 0.820 35 A HN 0.734 nan 8.150 nan 0.000 0.451 36 Y N 0.369 120.595 120.300 -0.122 0.000 2.181 36 Y HA -0.295 4.255 4.550 -0.001 0.000 0.284 36 Y C 2.228 177.910 175.900 -0.364 0.000 1.179 36 Y CA 2.428 60.379 58.100 -0.248 0.000 1.179 36 Y CB -0.234 38.044 38.460 -0.304 0.000 0.973 36 Y HN 0.550 nan 8.280 nan 0.000 0.519 37 H N -1.565 117.529 119.070 0.039 0.000 2.539 37 H HA 0.203 4.759 4.556 -0.001 0.000 0.267 37 H C 1.337 176.560 175.328 -0.174 0.000 0.982 37 H CA 0.932 56.949 56.048 -0.051 0.000 1.146 37 H CB 0.442 30.246 29.762 0.071 0.000 1.382 37 H HN 0.343 nan 8.280 nan 0.000 0.577 38 S N -0.336 115.195 115.700 -0.281 0.000 3.084 38 S HA 0.122 4.591 4.470 -0.001 0.000 0.262 38 S C 0.540 174.879 174.600 -0.434 0.000 1.081 38 S CA -0.323 57.613 58.200 -0.440 0.000 0.855 38 S CB 1.143 63.835 63.200 -0.847 0.000 0.857 38 S HN -0.014 nan 8.310 nan 0.000 0.449 39 I N 4.289 124.583 120.570 -0.460 0.000 2.533 39 I HA 0.259 4.428 4.170 -0.001 0.000 0.284 39 I C 0.418 176.425 176.117 -0.184 0.000 1.109 39 I CA 0.342 61.498 61.300 -0.240 0.000 1.412 39 I CB -0.485 37.449 38.000 -0.109 0.000 1.396 39 I HN 0.298 nan 8.210 nan 0.000 0.543 40 N N 4.508 123.127 118.700 -0.135 0.000 2.878 40 N HA -0.213 4.526 4.740 -0.001 0.000 0.247 40 N C 0.980 176.406 175.510 -0.139 0.000 1.021 40 N CA 1.051 54.031 53.050 -0.117 0.000 0.873 40 N CB -0.621 37.810 38.487 -0.093 0.000 1.128 40 N HN 0.676 nan 8.380 nan 0.000 0.571 41 R N -0.248 120.158 120.500 -0.157 0.000 2.243 41 R HA 0.314 4.654 4.340 -0.001 0.000 0.193 41 R C 1.504 177.738 176.300 -0.110 0.000 0.933 41 R CA 0.333 56.359 56.100 -0.123 0.000 1.105 41 R CB 0.568 30.799 30.300 -0.115 0.000 1.169 41 R HN 0.019 nan 8.270 nan 0.000 0.599 42 R N -0.446 119.981 120.500 -0.122 0.000 2.540 42 R HA 0.239 4.578 4.340 -0.001 0.000 0.273 42 R C -0.878 175.347 176.300 -0.125 0.000 0.937 42 R CA 0.026 56.067 56.100 -0.098 0.000 1.127 42 R CB 1.887 32.197 30.300 0.017 0.000 1.745 42 R HN -0.124 nan 8.270 nan 0.000 0.485 43 V N 0.716 120.543 119.914 -0.145 0.000 2.769 43 V HA 0.345 4.465 4.120 -0.001 0.000 0.312 43 V C -0.500 175.526 176.094 -0.113 0.000 1.061 43 V CA -0.937 61.304 62.300 -0.099 0.000 0.931 43 V CB 1.927 33.783 31.823 0.055 0.000 1.010 43 V HN 0.148 nan 8.190 nan 0.000 0.433 44 H N 3.764 122.844 119.070 0.016 0.000 2.580 44 H HA 0.333 4.889 4.556 -0.001 0.000 0.322 44 H C -2.219 173.115 175.328 0.011 0.000 1.082 44 H CA -1.429 54.614 56.048 -0.008 0.000 1.383 44 H CB 1.123 30.864 29.762 -0.035 0.000 1.450 44 H HN 0.476 nan 8.280 nan 0.000 0.505 45 P HA -0.097 nan 4.420 nan 0.000 0.264 45 P C -0.791 176.556 177.300 0.078 0.000 1.179 45 P CA 0.378 63.566 63.100 0.147 0.000 0.763 45 P CB 0.536 32.300 31.700 0.106 0.000 0.806 46 Q N 3.405 123.267 119.800 0.102 0.000 2.700 46 Q HA 0.215 4.554 4.340 -0.001 0.000 0.249 46 Q C -1.810 174.245 176.000 0.091 0.000 1.033 46 Q CA -1.445 54.349 55.803 -0.014 0.000 0.804 46 Q CB 1.306 29.862 28.738 -0.305 0.000 1.164 46 Q HN 0.362 nan 8.270 nan 0.000 0.500 47 P HA -0.007 nan 4.420 nan 0.000 0.253 47 P C -0.071 177.270 177.300 0.067 0.000 1.260 47 P CA 0.486 63.635 63.100 0.082 0.000 0.800 47 P CB 0.364 32.100 31.700 0.059 0.000 1.162 48 E N -0.251 119.981 120.200 0.054 0.000 2.423 48 E HA 0.128 4.478 4.350 -0.001 0.000 0.198 48 E C 0.163 176.806 176.600 0.071 0.000 1.038 48 E CA -0.087 56.343 56.400 0.049 0.000 1.011 48 E CB 0.190 29.906 29.700 0.026 0.000 1.118 48 E HN 0.069 nan 8.360 nan 0.000 0.451 49 K N 0.712 121.183 120.400 0.118 0.000 2.395 49 K HA 0.461 4.780 4.320 -0.001 0.000 0.247 49 K C -0.622 176.083 176.600 0.175 0.000 0.973 49 K CA -0.885 55.509 56.287 0.178 0.000 0.828 49 K CB 2.150 34.830 32.500 0.299 0.000 1.272 49 K HN -0.038 nan 8.250 nan 0.000 0.439 50 I N 2.908 123.562 120.570 0.139 0.000 2.406 50 I HA 0.289 4.459 4.170 -0.001 0.000 0.290 50 I C 0.148 176.276 176.117 0.018 0.000 0.999 50 I CA -0.829 60.517 61.300 0.077 0.000 1.124 50 I CB 1.320 39.349 38.000 0.047 0.000 1.289 50 I HN 0.382 nan 8.210 nan 0.000 0.441 51 L N 6.599 127.800 121.223 -0.037 0.000 2.485 51 L HA 0.176 4.515 4.340 -0.001 0.000 0.279 51 L C 0.454 177.242 176.870 -0.136 0.000 1.124 51 L CA -0.235 54.496 54.840 -0.182 0.000 0.888 51 L CB -0.262 41.700 42.059 -0.161 0.000 1.217 51 L HN 0.385 nan 8.230 nan 0.000 0.464 52 R N 2.625 123.028 120.500 -0.162 0.000 2.540 52 R HA 0.537 4.877 4.340 -0.001 0.000 0.287 52 R C -0.634 175.585 176.300 -0.136 0.000 0.980 52 R CA -0.863 55.172 56.100 -0.107 0.000 0.966 52 R CB 2.009 32.260 30.300 -0.082 0.000 1.106 52 R HN 0.221 nan 8.270 nan 0.000 0.480 53 V N 3.373 123.249 119.914 -0.063 0.000 2.370 53 V HA 0.439 4.559 4.120 -0.001 0.000 0.279 53 V C 0.479 176.494 176.094 -0.132 0.000 1.029 53 V CA -0.613 61.665 62.300 -0.036 0.000 0.870 53 V CB 1.279 33.163 31.823 0.103 0.000 0.984 53 V HN 0.552 nan 8.190 nan 0.000 0.451 54 R N 4.177 124.552 120.500 -0.208 0.000 2.670 54 R HA 0.512 4.851 4.340 -0.001 0.000 0.289 54 R C -0.254 175.861 176.300 -0.309 0.000 0.965 54 R CA -0.852 55.025 56.100 -0.372 0.000 0.899 54 R CB 1.561 31.718 30.300 -0.238 0.000 1.173 54 R HN 0.723 nan 8.270 nan 0.000 0.456 55 R N 2.949 123.178 120.500 -0.452 0.000 2.389 55 R HA -0.003 4.337 4.340 -0.001 0.000 0.295 55 R C 0.903 177.171 176.300 -0.054 0.000 1.075 55 R CA 0.006 56.028 56.100 -0.131 0.000 1.005 55 R CB 0.521 30.790 30.300 -0.053 0.000 0.987 55 R HN 0.773 nan 8.270 nan 0.000 0.452 56 H N 3.395 122.442 119.070 -0.039 0.000 2.389 56 H HA -0.154 4.401 4.556 -0.001 0.000 0.299 56 H C 1.308 176.618 175.328 -0.031 0.000 1.081 56 H CA 2.248 58.272 56.048 -0.038 0.000 1.345 56 H CB 0.513 30.263 29.762 -0.020 0.000 1.393 56 H HN 0.797 nan 8.280 nan 0.000 0.520 57 E N 0.398 120.574 120.200 -0.039 0.000 2.072 57 E HA -0.131 4.219 4.350 -0.001 0.000 0.190 57 E C 1.185 177.725 176.600 -0.101 0.000 0.982 57 E CA 1.672 58.045 56.400 -0.045 0.000 0.803 57 E CB 0.169 29.892 29.700 0.040 0.000 0.755 57 E HN 0.628 nan 8.360 nan 0.000 0.453 58 D N -2.170 118.176 120.400 -0.090 0.000 2.520 58 D HA 0.134 4.773 4.640 -0.001 0.000 0.223 58 D C 1.059 177.293 176.300 -0.109 0.000 1.186 58 D CA 0.516 54.466 54.000 -0.083 0.000 0.821 58 D CB 0.499 41.276 40.800 -0.039 0.000 1.072 58 D HN 0.310 nan 8.370 nan 0.000 0.518 59 G N 0.466 109.176 108.800 -0.150 0.000 2.136 59 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.242 59 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.242 59 G C 0.241 175.027 174.900 -0.189 0.000 0.989 59 G CA 0.318 45.319 45.100 -0.165 0.000 0.682 59 G HN 0.406 nan 8.290 nan 0.000 0.522 60 T N 0.972 115.388 114.554 -0.230 0.000 2.870 60 T HA 0.443 4.792 4.350 -0.001 0.000 0.300 60 T C 0.207 174.571 174.700 -0.560 0.000 0.989 60 T CA 0.015 61.943 62.100 -0.288 0.000 1.139 60 T CB 1.794 70.532 68.868 -0.217 0.000 0.920 60 T HN 0.447 nan 8.240 nan 0.000 0.537 61 L N 5.212 126.202 121.223 -0.389 0.000 2.264 61 L HA 0.515 4.854 4.340 -0.001 0.000 0.289 61 L C -1.082 175.631 176.870 -0.263 0.000 1.044 61 L CA -0.555 54.072 54.840 -0.355 0.000 0.807 61 L CB -0.175 41.788 42.059 -0.159 0.000 1.192 61 L HN 0.409 nan 8.230 nan 0.000 0.425 62 F N 5.483 125.418 119.950 -0.024 0.000 2.379 62 F HA 0.583 5.109 4.527 -0.001 0.000 0.332 62 F C -1.718 174.068 175.800 -0.023 0.000 1.096 62 F CA -2.815 55.171 58.000 -0.023 0.000 1.105 62 F CB -0.091 38.895 39.000 -0.024 0.000 1.189 62 F HN 0.427 nan 8.300 nan 0.000 0.515 63 P HA 0.235 nan 4.420 nan 0.000 0.272 63 P C 0.531 177.880 177.300 0.081 0.000 1.223 63 P CA -0.280 62.876 63.100 0.094 0.000 0.784 63 P CB 0.673 32.410 31.700 0.063 0.000 0.923 64 R N 1.558 122.087 120.500 0.048 0.000 2.154 64 R HA -0.135 4.204 4.340 -0.001 0.000 0.248 64 R C 2.047 178.363 176.300 0.027 0.000 1.155 64 R CA 1.936 58.057 56.100 0.035 0.000 0.979 64 R CB -1.033 29.281 30.300 0.023 0.000 0.869 64 R HN 0.631 nan 8.270 nan 0.000 0.452 65 G N 0.136 108.948 108.800 0.020 0.000 2.744 65 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.211 65 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.211 65 G C 0.572 175.465 174.900 -0.012 0.000 1.146 65 G CA -0.508 44.595 45.100 0.004 0.000 0.787 65 G HN 0.129 nan 8.290 nan 0.000 0.534 66 M N 2.101 121.692 119.600 -0.014 0.000 2.251 66 M HA 0.310 4.790 4.480 -0.001 0.000 0.343 66 M C 0.327 176.574 176.300 -0.088 0.000 1.245 66 M CA 0.012 55.275 55.300 -0.061 0.000 1.061 66 M CB 0.468 33.015 32.600 -0.088 0.000 1.723 66 M HN 0.205 nan 8.290 nan 0.000 0.449 67 I N 2.528 123.035 120.570 -0.106 0.000 2.664 67 I HA 0.279 4.448 4.170 -0.001 0.000 0.308 67 I C 0.766 176.774 176.117 -0.183 0.000 0.984 67 I CA -1.211 60.019 61.300 -0.117 0.000 1.213 67 I CB 1.197 39.143 38.000 -0.090 0.000 1.379 67 I HN 0.591 nan 8.210 nan 0.000 0.501 68 V N 3.355 123.158 119.914 -0.185 0.000 2.282 68 V HA -0.280 3.839 4.120 -0.001 0.000 0.249 68 V C 2.491 178.386 176.094 -0.333 0.000 1.057 68 V CA 2.696 64.838 62.300 -0.264 0.000 1.032 68 V CB -0.926 30.753 31.823 -0.240 0.000 0.645 68 V HN 1.023 nan 8.190 nan 0.000 0.447 69 S N -0.247 115.289 115.700 -0.274 0.000 2.413 69 S HA -0.263 4.206 4.470 -0.001 0.000 0.237 69 S C 1.480 175.954 174.600 -0.210 0.000 1.044 69 S CA 1.841 59.898 58.200 -0.238 0.000 1.024 69 S CB -0.353 62.751 63.200 -0.159 0.000 0.829 69 S HN 0.665 nan 8.310 nan 0.000 0.475 70 D N -0.043 120.232 120.400 -0.209 0.000 2.369 70 D HA 0.347 4.986 4.640 -0.001 0.000 0.211 70 D C 1.570 177.728 176.300 -0.236 0.000 1.077 70 D CA 0.412 54.303 54.000 -0.182 0.000 0.842 70 D CB 0.071 40.779 40.800 -0.152 0.000 0.947 70 D HN 0.383 nan 8.370 nan 0.000 0.509 71 A N 0.301 122.924 122.820 -0.328 0.000 2.123 71 A HA 0.355 4.675 4.320 -0.001 0.000 0.214 71 A C 1.678 179.081 177.584 -0.303 0.000 1.152 71 A CA 0.964 52.705 52.037 -0.492 0.000 0.728 71 A CB -0.267 18.328 19.000 -0.675 0.000 0.814 71 A HN 0.203 nan 8.150 nan 0.000 0.464 72 G N -0.583 108.101 108.800 -0.194 0.000 2.298 72 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.287 72 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.287 72 G C -0.186 174.699 174.900 -0.026 0.000 1.075 72 G CA 0.364 45.410 45.100 -0.089 0.000 0.960 72 G HN 0.473 nan 8.290 nan 0.000 0.502 73 L N -0.491 120.710 121.223 -0.038 0.000 2.322 73 L HA 0.575 4.915 4.340 -0.001 0.000 0.279 73 L C 1.197 178.214 176.870 0.244 0.000 1.036 73 L CA -1.105 53.800 54.840 0.108 0.000 0.807 73 L CB 1.197 43.346 42.059 0.151 0.000 1.226 73 L HN 0.157 nan 8.230 nan 0.000 0.433 74 R N 2.530 123.161 120.500 0.218 0.000 2.438 74 R HA 0.230 4.570 4.340 -0.001 0.000 0.287 74 R C -2.298 174.113 176.300 0.186 0.000 1.077 74 R CA -1.675 54.540 56.100 0.192 0.000 1.034 74 R CB 0.070 30.429 30.300 0.098 0.000 0.993 74 R HN 0.289 nan 8.270 nan 0.000 0.459 75 P HA -0.126 nan 4.420 nan 0.000 0.261 75 P C 0.086 177.227 177.300 -0.266 0.000 1.173 75 P CA 0.852 63.690 63.100 -0.438 0.000 0.760 75 P CB 0.607 32.116 31.700 -0.318 0.000 0.783 76 T N -0.501 113.856 114.554 -0.328 0.000 6.424 76 T HA -0.220 4.129 4.350 -0.001 0.000 0.279 76 T C 0.438 175.105 174.700 -0.055 0.000 2.176 76 T CA 1.273 63.277 62.100 -0.160 0.000 3.628 76 T CB -1.632 67.154 68.868 -0.135 0.000 1.165 76 T HN 0.674 nan 8.240 nan 0.000 1.080 77 E N 1.977 122.181 120.200 0.006 0.000 2.760 77 E HA 0.104 4.453 4.350 -0.001 0.000 0.268 77 E C -0.004 176.634 176.600 0.063 0.000 0.935 77 E CA 1.075 57.516 56.400 0.070 0.000 0.960 77 E CB 0.482 30.270 29.700 0.147 0.000 0.931 77 E HN 0.309 nan 8.360 nan 0.000 0.483 78 T N 5.179 119.765 114.554 0.054 0.000 2.856 78 T HA 0.416 4.765 4.350 -0.001 0.000 0.292 78 T C -0.346 174.407 174.700 0.089 0.000 0.980 78 T CA -0.380 61.734 62.100 0.023 0.000 1.091 78 T CB 0.255 69.081 68.868 -0.070 0.000 0.936 78 T HN 0.320 nan 8.240 nan 0.000 0.503 79 L N 3.245 124.505 121.223 0.061 0.000 2.381 79 L HA 0.398 4.737 4.340 -0.001 0.000 0.274 79 L C -0.422 176.463 176.870 0.026 0.000 0.988 79 L CA -1.186 53.700 54.840 0.076 0.000 0.824 79 L CB 1.824 43.941 42.059 0.096 0.000 1.263 79 L HN 0.499 nan 8.230 nan 0.000 0.410 80 D N 3.976 124.394 120.400 0.029 0.000 2.401 80 D HA 0.244 4.884 4.640 -0.001 0.000 0.254 80 D C -0.198 176.011 176.300 -0.153 0.000 1.192 80 D CA 0.246 54.227 54.000 -0.032 0.000 0.885 80 D CB 1.553 42.347 40.800 -0.009 0.000 1.147 80 D HN 0.147 nan 8.370 nan 0.000 0.478 81 I N 4.000 124.395 120.570 -0.291 0.000 2.297 81 I HA 0.227 4.396 4.170 -0.001 0.000 0.291 81 I C 0.477 176.170 176.117 -0.708 0.000 1.033 81 I CA -0.436 60.530 61.300 -0.557 0.000 1.253 81 I CB 0.434 37.912 38.000 -0.870 0.000 1.396 81 I HN 0.220 nan 8.210 nan 0.000 0.476 82 I N 1.439 121.702 120.570 -0.512 0.000 2.740 82 I HA 0.593 4.762 4.170 -0.001 0.000 0.303 82 I C -1.160 174.706 176.117 -0.418 0.000 1.044 82 I CA -0.796 60.273 61.300 -0.384 0.000 1.064 82 I CB 1.957 39.864 38.000 -0.156 0.000 1.249 82 I HN 0.102 nan 8.210 nan 0.000 0.433 83 F N 4.848 124.763 119.950 -0.058 0.000 2.413 83 F HA 0.558 5.085 4.527 -0.000 0.000 0.359 83 F C 0.267 176.062 175.800 -0.008 0.000 1.122 83 F CA -0.038 57.957 58.000 -0.009 0.000 1.160 83 F CB 1.101 40.120 39.000 0.031 0.000 1.146 83 F HN 0.354 nan 8.300 nan 0.000 0.514 84 M N 2.643 122.322 119.600 0.132 0.000 2.690 84 M HA 0.346 4.825 4.480 -0.001 0.000 0.302 84 M C -1.009 175.343 176.300 0.087 0.000 1.234 84 M CA -0.945 54.407 55.300 0.085 0.000 0.853 84 M CB 2.112 34.728 32.600 0.027 0.000 1.748 84 M HN 0.381 nan 8.290 nan 0.000 0.469 85 D N 2.672 123.109 120.400 0.062 0.000 2.308 85 D HA 0.367 5.006 4.640 -0.001 0.000 0.251 85 D C -0.568 175.753 176.300 0.035 0.000 1.127 85 D CA -0.004 54.025 54.000 0.049 0.000 0.876 85 D CB 0.532 41.354 40.800 0.037 0.000 1.176 85 D HN 0.515 nan 8.370 nan 0.000 0.446 86 N N 0.000 118.719 118.700 0.032 0.000 1.763 86 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 86 N CA 0.000 53.063 53.050 0.023 0.000 0.885 86 N CB 0.000 38.497 38.487 0.016 0.000 1.341 86 N HN 0.000 nan 8.380 nan 0.000 0.667