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 2rfk_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKRLGKVLHY AKQGFLIVRT NWVPSLNDRV VDKRLQFVGI VKDVFGPVKM DATA SEQUENCE PYVAIKPKVS NPEIYVGEVL YVDE 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 0.000 1 M C 0.000 176.309 176.300 0.016 0.000 0.000 1 M CA 0.000 55.324 55.300 0.040 0.000 0.000 1 M CB 0.000 32.636 32.600 0.061 0.000 0.000 2 K N 1.901 122.283 120.400 -0.030 0.000 2.258 2 K HA 0.770 5.090 4.320 0.000 0.000 0.236 2 K C -0.485 176.119 176.600 0.007 0.000 1.008 2 K CA -1.010 55.217 56.287 -0.100 0.000 0.869 2 K CB 1.092 33.362 32.500 -0.383 0.000 1.171 2 K HN 0.733 nan 8.250 nan 0.000 0.447 3 R N 0.612 121.111 120.500 -0.001 0.000 2.738 3 R HA 0.122 4.462 4.340 0.000 0.000 0.268 3 R C 0.063 176.340 176.300 -0.039 0.000 1.062 3 R CA -0.244 55.766 56.100 -0.151 0.000 1.158 3 R CB 0.075 30.185 30.300 -0.317 0.000 1.046 3 R HN 0.603 nan 8.270 nan 0.000 0.493 4 L N -0.917 120.300 121.223 -0.009 0.000 2.586 4 L HA 0.401 4.741 4.340 0.000 0.000 0.204 4 L C 0.518 177.446 176.870 0.097 0.000 1.053 4 L CA 1.500 56.502 54.840 0.270 0.000 0.856 4 L CB 0.736 42.890 42.059 0.158 0.000 1.192 4 L HN 1.101 nan 8.230 nan 0.000 0.484 5 G N -0.592 108.167 108.800 -0.069 0.000 2.341 5 G HA2 0.143 4.103 3.960 0.000 0.000 0.293 5 G HA3 0.143 4.103 3.960 0.000 0.000 0.293 5 G C -1.803 173.041 174.900 -0.094 0.000 1.298 5 G CA -0.793 44.262 45.100 -0.074 0.000 0.868 5 G HN -0.008 nan 8.290 nan 0.000 0.540 6 K N -0.058 120.303 120.400 -0.064 0.000 2.276 6 K HA 0.580 4.900 4.320 0.000 0.000 0.283 6 K C 0.195 176.775 176.600 -0.032 0.000 1.044 6 K CA -0.340 55.920 56.287 -0.044 0.000 0.944 6 K CB 1.395 33.876 32.500 -0.033 0.000 1.012 6 K HN 0.413 nan 8.250 nan 0.000 0.472 7 V N 7.204 127.112 119.914 -0.010 0.000 2.446 7 V HA -0.026 4.094 4.120 0.000 0.000 0.276 7 V C 0.937 177.014 176.094 -0.028 0.000 1.030 7 V CA 0.103 62.406 62.300 0.005 0.000 1.033 7 V CB 0.674 32.532 31.823 0.058 0.000 0.993 7 V HN 0.744 nan 8.190 nan 0.000 0.477 8 L N 6.028 127.176 121.223 -0.124 0.000 2.131 8 L HA 0.124 4.465 4.340 0.000 0.000 0.206 8 L C 0.705 177.347 176.870 -0.380 0.000 1.087 8 L CA 1.405 56.058 54.840 -0.312 0.000 0.767 8 L CB -0.594 41.170 42.059 -0.491 0.000 0.917 8 L HN 1.037 nan 8.230 nan 0.000 0.441 9 H N -6.218 112.926 119.070 0.123 0.000 2.848 9 H HA 0.318 4.874 4.556 0.000 0.000 0.264 9 H C -1.572 173.894 175.328 0.230 0.000 1.474 9 H CA -1.507 54.629 56.048 0.145 0.000 1.149 9 H CB 0.140 29.966 29.762 0.107 0.000 1.843 9 H HN -0.211 nan 8.280 nan 0.000 0.583 10 Y N 1.406 121.869 120.300 0.272 0.000 2.335 10 Y HA 0.736 5.286 4.550 0.000 0.000 0.338 10 Y C -0.316 175.670 175.900 0.143 0.000 0.977 10 Y CA -1.030 57.184 58.100 0.191 0.000 1.114 10 Y CB 1.101 39.644 38.460 0.138 0.000 1.182 10 Y HN 0.991 nan 8.280 nan 0.000 0.463 11 A N 6.027 128.783 122.820 -0.105 0.000 2.401 11 A HA 0.265 4.585 4.320 0.000 0.000 0.259 11 A C 0.857 178.132 177.584 -0.515 0.000 1.103 11 A CA -0.451 51.451 52.037 -0.225 0.000 0.789 11 A CB 0.294 19.254 19.000 -0.067 0.000 1.035 11 A HN 0.954 nan 8.150 nan 0.000 0.491 12 K N 1.119 121.324 120.400 -0.325 0.000 2.519 12 K HA -0.141 4.179 4.320 0.000 0.000 0.196 12 K C 1.346 177.815 176.600 -0.219 0.000 1.041 12 K CA 1.437 57.559 56.287 -0.275 0.000 0.954 12 K CB 0.068 32.474 32.500 -0.157 0.000 0.774 12 K HN 0.809 nan 8.250 nan 0.000 0.480 13 Q N -1.011 118.673 119.800 -0.194 0.000 2.373 13 Q HA 0.066 4.406 4.340 0.000 0.000 0.210 13 Q C 0.686 176.700 176.000 0.024 0.000 0.913 13 Q CA 0.590 56.341 55.803 -0.087 0.000 0.911 13 Q CB 1.066 29.739 28.738 -0.108 0.000 1.040 13 Q HN 0.406 nan 8.270 nan 0.000 0.521 14 G N 0.143 108.954 108.800 0.018 0.000 2.334 14 G HA2 -0.037 3.923 3.960 0.000 0.000 0.222 14 G HA3 -0.037 3.923 3.960 0.000 0.000 0.222 14 G C -0.947 174.207 174.900 0.423 0.000 1.077 14 G CA -0.790 44.423 45.100 0.189 0.000 0.861 14 G HN 0.059 nan 8.290 nan 0.000 0.508 15 F N -0.092 119.895 119.950 0.062 0.000 2.561 15 F HA 0.703 5.230 4.527 0.000 0.000 0.313 15 F C 0.130 176.135 175.800 0.342 0.000 1.126 15 F CA -1.288 56.829 58.000 0.195 0.000 0.918 15 F CB 1.882 40.919 39.000 0.062 0.000 1.199 15 F HN -0.047 nan 8.300 nan 0.000 0.444 16 L N 4.507 125.964 121.223 0.389 0.000 2.367 16 L HA 0.317 4.657 4.340 0.000 0.000 0.275 16 L C -0.415 176.612 176.870 0.263 0.000 1.129 16 L CA 0.269 55.290 54.840 0.302 0.000 0.839 16 L CB 0.182 42.285 42.059 0.075 0.000 1.133 16 L HN 0.322 nan 8.230 nan 0.000 0.453 17 I N 4.490 125.212 120.570 0.252 0.000 2.337 17 I HA 0.260 4.430 4.170 0.000 0.000 0.285 17 I C -0.509 175.668 176.117 0.100 0.000 1.041 17 I CA -0.290 61.133 61.300 0.205 0.000 1.199 17 I CB 0.938 39.074 38.000 0.227 0.000 1.370 17 I HN 0.153 nan 8.210 nan 0.000 0.470 18 V N 5.326 125.289 119.914 0.083 0.000 2.394 18 V HA 0.504 4.624 4.120 0.000 0.000 0.282 18 V C 0.461 176.564 176.094 0.015 0.000 1.031 18 V CA -0.828 61.485 62.300 0.021 0.000 0.881 18 V CB 1.260 33.076 31.823 -0.012 0.000 0.982 18 V HN 0.588 nan 8.190 nan 0.000 0.451 19 R N 2.207 122.698 120.500 -0.014 0.000 2.404 19 R HA 0.599 4.939 4.340 0.000 0.000 0.291 19 R C -0.299 175.930 176.300 -0.120 0.000 1.025 19 R CA 0.019 56.065 56.100 -0.090 0.000 0.991 19 R CB 1.741 31.980 30.300 -0.103 0.000 1.053 19 R HN 0.877 nan 8.270 nan 0.000 0.479 20 T N 0.918 115.360 114.554 -0.186 0.000 2.906 20 T HA 0.241 4.591 4.350 0.000 0.000 0.295 20 T C 0.643 175.298 174.700 -0.075 0.000 1.075 20 T CA -0.742 61.294 62.100 -0.107 0.000 1.005 20 T CB 0.984 69.729 68.868 -0.205 0.000 1.136 20 T HN 0.712 nan 8.240 nan 0.000 0.498 21 N N 0.719 119.469 118.700 0.084 0.000 2.368 21 N HA 0.173 4.913 4.740 0.000 0.000 0.178 21 N C 0.118 175.747 175.510 0.199 0.000 1.076 21 N CA -0.181 52.930 53.050 0.101 0.000 0.889 21 N CB 0.025 38.569 38.487 0.094 0.000 1.040 21 N HN 0.746 nan 8.380 nan 0.000 0.463 22 W N 0.711 121.970 121.300 -0.068 0.000 2.902 22 W HA 0.710 5.370 4.660 0.000 0.000 0.346 22 W C -1.042 175.450 176.519 -0.044 0.000 1.139 22 W CA -1.645 55.671 57.345 -0.049 0.000 1.139 22 W CB 0.998 30.438 29.460 -0.033 0.000 1.439 22 W HN -0.082 nan 8.180 nan 0.000 0.558 23 V N 1.620 121.200 119.914 -0.556 0.000 2.406 23 V HA 0.541 4.661 4.120 0.000 0.000 0.272 23 V C -2.053 173.571 176.094 -0.784 0.000 1.043 23 V CA -1.557 60.380 62.300 -0.605 0.000 0.915 23 V CB 0.261 31.949 31.823 -0.225 0.000 0.988 23 V HN 0.658 nan 8.190 nan 0.000 0.466 24 P HA 0.526 nan 4.420 nan 0.000 0.322 24 P C -0.117 177.101 177.300 -0.138 0.000 1.414 24 P CA 0.207 63.087 63.100 -0.368 0.000 0.876 24 P CB 0.408 31.891 31.700 -0.360 0.000 2.176 25 S N -3.133 112.528 115.700 -0.065 0.000 2.645 25 S HA 0.265 4.735 4.470 0.000 0.000 0.268 25 S C -1.308 173.303 174.600 0.019 0.000 1.110 25 S CA -0.947 57.249 58.200 -0.008 0.000 0.823 25 S CB -0.045 63.166 63.200 0.018 0.000 1.091 25 S HN 0.274 nan 8.310 nan 0.000 0.466 26 L N 2.536 123.778 121.223 0.032 0.000 2.462 26 L HA 0.382 4.722 4.340 0.000 0.000 0.272 26 L C 0.300 177.200 176.870 0.050 0.000 1.166 26 L CA 1.305 56.172 54.840 0.046 0.000 0.880 26 L CB -0.713 41.372 42.059 0.044 0.000 1.142 26 L HN 0.970 nan 8.230 nan 0.000 0.473 27 N N 2.133 120.868 118.700 0.057 0.000 2.882 27 N HA -0.173 4.567 4.740 0.000 0.000 0.249 27 N C -0.412 175.146 175.510 0.079 0.000 1.079 27 N CA 0.599 53.689 53.050 0.067 0.000 0.800 27 N CB -0.909 37.614 38.487 0.060 0.000 1.124 27 N HN 0.591 nan 8.380 nan 0.000 0.557 28 D N 1.368 121.811 120.400 0.071 0.000 2.351 28 D HA 0.110 4.750 4.640 0.000 0.000 0.251 28 D C 0.758 177.113 176.300 0.093 0.000 1.137 28 D CA 0.010 54.060 54.000 0.084 0.000 0.879 28 D CB 0.666 41.511 40.800 0.076 0.000 1.181 28 D HN -0.034 nan 8.370 nan 0.000 0.448 29 R N 1.726 122.312 120.500 0.143 0.000 2.370 29 R HA 0.239 4.579 4.340 0.000 0.000 0.309 29 R C -0.397 175.919 176.300 0.026 0.000 1.059 29 R CA -0.407 55.812 56.100 0.199 0.000 0.981 29 R CB -0.021 30.504 30.300 0.375 0.000 0.972 29 R HN 0.116 nan 8.270 nan 0.000 0.437 30 V N 4.370 124.159 119.914 -0.209 0.000 2.435 30 V HA 0.393 4.513 4.120 0.000 0.000 0.290 30 V C 0.399 176.294 176.094 -0.332 0.000 1.030 30 V CA -0.639 61.536 62.300 -0.210 0.000 0.881 30 V CB 1.889 33.583 31.823 -0.215 0.000 0.983 30 V HN 0.644 nan 8.190 nan 0.000 0.445 31 V N 1.550 121.390 119.914 -0.124 0.000 3.182 31 V HA 0.764 4.884 4.120 0.000 0.000 0.311 31 V C -0.695 175.397 176.094 -0.003 0.000 1.221 31 V CA -0.772 61.486 62.300 -0.070 0.000 1.060 31 V CB 2.192 34.042 31.823 0.045 0.000 1.164 31 V HN 0.669 nan 8.190 nan 0.000 0.466 32 D N -0.692 119.737 120.400 0.048 0.000 2.326 32 D HA 0.398 5.038 4.640 0.000 0.000 0.248 32 D C 0.762 177.147 176.300 0.142 0.000 1.001 32 D CA -0.647 53.423 54.000 0.116 0.000 0.961 32 D CB 2.156 43.035 40.800 0.130 0.000 1.183 32 D HN 0.636 nan 8.370 nan 0.000 0.502 33 K N 0.502 121.022 120.400 0.199 0.000 2.589 33 K HA -0.144 4.176 4.320 0.000 0.000 0.195 33 K C 0.438 177.008 176.600 -0.050 0.000 1.042 33 K CA 0.949 57.289 56.287 0.089 0.000 0.940 33 K CB 0.107 32.720 32.500 0.189 0.000 0.776 33 K HN 0.024 nan 8.250 nan 0.000 0.487 34 R N 0.120 120.619 120.500 -0.003 0.000 2.698 34 R HA 0.199 4.539 4.340 0.000 0.000 0.422 34 R C -0.699 175.601 176.300 0.001 0.000 1.073 34 R CA -0.214 55.876 56.100 -0.017 0.000 1.054 34 R CB 0.155 30.459 30.300 0.007 0.000 1.373 34 R HN -0.020 nan 8.270 nan 0.000 0.593 35 L N 0.332 121.553 121.223 -0.003 0.000 3.737 35 L HA -0.302 4.038 4.340 0.000 0.000 0.418 35 L C -0.577 176.335 176.870 0.070 0.000 1.216 35 L CA 1.199 56.056 54.840 0.028 0.000 0.915 35 L CB -1.547 40.520 42.059 0.014 0.000 1.834 35 L HN 0.457 nan 8.230 nan 0.000 0.943 36 Q N -0.267 119.580 119.800 0.078 0.000 2.390 36 Q HA 0.350 4.690 4.340 0.000 0.000 0.249 36 Q C 0.116 176.191 176.000 0.124 0.000 0.996 36 Q CA -0.758 55.110 55.803 0.109 0.000 0.899 36 Q CB 0.761 29.562 28.738 0.105 0.000 1.216 36 Q HN 0.230 nan 8.270 nan 0.000 0.465 37 F N 3.364 123.328 119.950 0.023 0.000 2.580 37 F HA -0.147 4.380 4.527 0.000 0.000 0.398 37 F C 0.391 176.184 175.800 -0.011 0.000 1.023 37 F CA 0.496 58.500 58.000 0.006 0.000 1.188 37 F CB 0.500 39.502 39.000 0.004 0.000 1.005 37 F HN 0.341 nan 8.300 nan 0.000 0.546 38 V N 5.136 124.641 119.914 -0.682 0.000 2.602 38 V HA 0.422 4.542 4.120 0.000 0.000 0.235 38 V C 1.211 176.905 176.094 -0.666 0.000 1.087 38 V CA 1.055 63.008 62.300 -0.578 0.000 1.117 38 V CB -0.207 31.232 31.823 -0.641 0.000 0.820 38 V HN 0.987 nan 8.190 nan 0.000 0.490 39 G N -0.403 107.842 108.800 -0.924 0.000 2.570 39 G HA2 0.571 4.531 3.960 0.000 0.000 0.310 39 G HA3 0.571 4.531 3.960 0.000 0.000 0.310 39 G C -1.641 173.019 174.900 -0.399 0.000 1.266 39 G CA -0.142 44.621 45.100 -0.561 0.000 0.825 39 G HN 0.407 nan 8.290 nan 0.000 0.483 40 I N -1.671 118.839 120.570 -0.100 0.000 2.910 40 I HA 0.866 5.036 4.170 0.000 0.000 0.310 40 I C -0.348 175.745 176.117 -0.039 0.000 1.043 40 I CA -1.265 60.032 61.300 -0.006 0.000 1.053 40 I CB 2.008 40.064 38.000 0.093 0.000 1.242 40 I HN 0.323 nan 8.210 nan 0.000 0.452 41 V N 2.946 122.870 119.914 0.016 0.000 2.997 41 V HA 0.442 4.562 4.120 0.000 0.000 0.311 41 V C 0.635 176.799 176.094 0.116 0.000 1.066 41 V CA -0.492 61.844 62.300 0.059 0.000 1.039 41 V CB 1.331 33.186 31.823 0.053 0.000 1.081 41 V HN 0.828 nan 8.190 nan 0.000 0.467 42 K N 0.400 120.930 120.400 0.217 0.000 2.567 42 K HA 0.335 4.655 4.320 0.000 0.000 0.218 42 K C -0.636 176.046 176.600 0.136 0.000 1.440 42 K CA 0.043 56.462 56.287 0.220 0.000 0.995 42 K CB 0.942 33.687 32.500 0.408 0.000 1.186 42 K HN 0.705 nan 8.250 nan 0.000 0.593 43 D N 0.143 120.640 120.400 0.161 0.000 2.878 43 D HA 0.238 4.878 4.640 0.000 0.000 0.211 43 D C -1.323 175.174 176.300 0.327 0.000 1.271 43 D CA -0.220 53.864 54.000 0.140 0.000 0.845 43 D CB 2.548 43.284 40.800 -0.107 0.000 1.679 43 D HN -0.327 nan 8.370 nan 0.000 0.536 44 V N 3.120 123.208 119.914 0.289 0.000 2.667 44 V HA 0.820 4.940 4.120 0.000 0.000 0.308 44 V C -0.587 175.760 176.094 0.421 0.000 1.048 44 V CA -0.618 61.851 62.300 0.281 0.000 0.928 44 V CB 1.494 33.329 31.823 0.020 0.000 1.004 44 V HN 0.486 nan 8.190 nan 0.000 0.444 45 F N 0.544 120.511 119.950 0.028 0.000 2.669 45 F HA 0.845 5.372 4.527 -0.000 0.000 0.315 45 F C -0.151 175.711 175.800 0.103 0.000 1.109 45 F CA -0.347 57.678 58.000 0.040 0.000 1.028 45 F CB 0.844 39.856 39.000 0.019 0.000 1.287 45 F HN 1.198 nan 8.300 nan 0.000 0.452 46 G N 1.814 110.667 108.800 0.088 0.000 2.655 46 G HA2 0.156 4.116 3.960 0.000 0.000 0.680 46 G HA3 0.156 4.116 3.960 0.000 0.000 0.680 46 G C -3.196 171.675 174.900 -0.048 0.000 1.302 46 G CA -0.813 44.307 45.100 0.034 0.000 0.872 46 G HN 0.752 nan 8.290 nan 0.000 0.540 47 P HA 0.056 nan 4.420 nan 0.000 0.255 47 P C 1.237 178.487 177.300 -0.083 0.000 1.151 47 P CA 0.610 63.672 63.100 -0.063 0.000 0.767 47 P CB 0.788 32.441 31.700 -0.080 0.000 0.736 48 V N 4.204 124.087 119.914 -0.051 0.000 2.546 48 V HA -0.290 3.830 4.120 0.000 0.000 0.254 48 V C 2.269 178.331 176.094 -0.052 0.000 1.076 48 V CA 2.100 64.372 62.300 -0.047 0.000 1.087 48 V CB -0.597 31.212 31.823 -0.023 0.000 0.674 48 V HN 0.586 nan 8.190 nan 0.000 0.470 49 K N 0.407 120.776 120.400 -0.053 0.000 1.973 49 K HA -0.070 4.250 4.320 0.000 0.000 0.210 49 K C 0.830 177.387 176.600 -0.073 0.000 1.045 49 K CA 1.233 57.492 56.287 -0.047 0.000 0.937 49 K CB -0.404 32.072 32.500 -0.041 0.000 0.721 49 K HN 0.479 nan 8.250 nan 0.000 0.438 50 M N 2.475 122.002 119.600 -0.121 0.000 2.065 50 M HA 0.336 4.816 4.480 0.000 0.000 0.308 50 M C -2.520 173.592 176.300 -0.314 0.000 0.939 50 M CA -2.041 53.149 55.300 -0.182 0.000 0.890 50 M CB 1.872 34.366 32.600 -0.176 0.000 1.383 50 M HN -0.087 nan 8.290 nan 0.000 0.381 51 P HA 0.268 nan 4.420 nan 0.000 0.307 51 P C -1.333 175.589 177.300 -0.630 0.000 1.306 51 P CA -0.227 62.634 63.100 -0.398 0.000 0.742 51 P CB 0.518 32.047 31.700 -0.285 0.000 1.349 52 Y N -1.806 118.170 120.300 -0.540 0.000 2.361 52 Y HA 0.381 4.931 4.550 0.000 0.000 0.337 52 Y C -0.407 175.211 175.900 -0.469 0.000 0.965 52 Y CA -0.839 56.889 58.100 -0.619 0.000 1.091 52 Y CB 1.475 39.261 38.460 -1.122 0.000 1.182 52 Y HN -0.100 nan 8.280 nan 0.000 0.450 53 V N 3.045 122.932 119.914 -0.044 0.000 2.364 53 V HA 0.710 4.830 4.120 0.000 0.000 0.272 53 V C 0.145 176.391 176.094 0.252 0.000 1.036 53 V CA -0.945 61.394 62.300 0.064 0.000 0.880 53 V CB 0.759 32.552 31.823 -0.050 0.000 0.991 53 V HN 0.859 nan 8.190 nan 0.000 0.460 54 A N 6.068 129.158 122.820 0.450 0.000 2.274 54 A HA 0.828 5.148 4.320 0.000 0.000 0.309 54 A C -0.682 177.180 177.584 0.462 0.000 1.226 54 A CA -0.361 51.968 52.037 0.488 0.000 0.853 54 A CB 0.263 19.509 19.000 0.409 0.000 1.146 54 A HN 0.710 nan 8.150 nan 0.000 0.518 55 I N 2.262 123.040 120.570 0.347 0.000 2.354 55 I HA 0.267 4.437 4.170 0.000 0.000 0.292 55 I C 0.455 176.264 176.117 -0.513 0.000 0.989 55 I CA -0.036 61.266 61.300 0.005 0.000 1.188 55 I CB 1.784 39.739 38.000 -0.075 0.000 1.342 55 I HN 0.580 nan 8.210 nan 0.000 0.457 56 K N 8.473 128.344 120.400 -0.883 0.000 2.263 56 K HA 0.392 4.712 4.320 0.000 0.000 0.282 56 K C -2.457 173.878 176.600 -0.442 0.000 1.089 56 K CA -1.581 54.018 56.287 -1.146 0.000 0.907 56 K CB 0.842 32.746 32.500 -0.993 0.000 1.148 56 K HN 0.265 nan 8.250 nan 0.000 0.470 57 P HA 0.139 nan 4.420 nan 0.000 0.274 57 P C -0.579 176.681 177.300 -0.066 0.000 1.246 57 P CA -0.231 62.773 63.100 -0.161 0.000 0.795 57 P CB 1.019 32.656 31.700 -0.105 0.000 1.006 58 K N -0.287 120.117 120.400 0.006 0.000 2.517 58 K HA 0.173 4.493 4.320 0.000 0.000 0.210 58 K C 0.018 176.670 176.600 0.086 0.000 1.166 58 K CA -0.016 56.310 56.287 0.065 0.000 1.030 58 K CB 0.792 33.364 32.500 0.120 0.000 0.974 58 K HN 0.296 nan 8.250 nan 0.000 0.585 59 V N 0.247 120.214 119.914 0.089 0.000 2.686 59 V HA 0.137 4.257 4.120 0.000 0.000 0.295 59 V C 1.490 177.620 176.094 0.059 0.000 1.057 59 V CA -0.448 61.905 62.300 0.087 0.000 1.012 59 V CB 1.598 33.493 31.823 0.119 0.000 1.006 59 V HN 0.179 nan 8.190 nan 0.000 0.477 60 S N 1.812 117.539 115.700 0.044 0.000 2.370 60 S HA -0.184 4.286 4.470 0.000 0.000 0.226 60 S C 1.081 175.690 174.600 0.015 0.000 1.033 60 S CA 1.271 59.490 58.200 0.030 0.000 1.011 60 S CB -0.671 62.543 63.200 0.024 0.000 0.852 60 S HN 0.850 nan 8.310 nan 0.000 0.457 61 N N 3.177 121.878 118.700 0.001 0.000 2.401 61 N HA 0.265 5.005 4.740 0.000 0.000 0.255 61 N C -1.912 173.558 175.510 -0.066 0.000 1.110 61 N CA -1.956 51.064 53.050 -0.050 0.000 0.949 61 N CB 1.397 39.833 38.487 -0.085 0.000 1.110 61 N HN 0.132 nan 8.380 nan 0.000 0.490 62 P HA 0.082 nan 4.420 nan 0.000 0.214 62 P C 0.760 177.841 177.300 -0.366 0.000 1.144 62 P CA 0.504 63.437 63.100 -0.278 0.000 0.884 62 P CB 0.499 31.824 31.700 -0.625 0.000 0.784 63 E N 0.259 120.222 120.200 -0.395 0.000 2.409 63 E HA -0.065 4.285 4.350 0.000 0.000 0.198 63 E C 1.782 178.257 176.600 -0.209 0.000 1.024 63 E CA 0.253 56.495 56.400 -0.263 0.000 0.861 63 E CB -0.563 29.085 29.700 -0.087 0.000 0.788 63 E HN 0.262 nan 8.360 nan 0.000 0.521 64 I N -1.585 118.761 120.570 -0.374 0.000 2.657 64 I HA -0.252 3.918 4.170 0.000 0.000 0.261 64 I C 1.157 177.022 176.117 -0.419 0.000 1.212 64 I CA 1.139 62.172 61.300 -0.445 0.000 1.453 64 I CB -0.563 37.077 38.000 -0.600 0.000 1.092 64 I HN 0.065 nan 8.210 nan 0.000 0.452 65 Y N 1.356 121.616 120.300 -0.067 0.000 2.523 65 Y HA 0.276 4.826 4.550 0.000 0.000 0.279 65 Y C 1.391 177.284 175.900 -0.013 0.000 1.139 65 Y CA -0.500 57.576 58.100 -0.040 0.000 1.296 65 Y CB -0.647 37.779 38.460 -0.056 0.000 1.045 65 Y HN -0.126 nan 8.280 nan 0.000 0.538 66 V N 1.629 121.604 119.914 0.102 0.000 2.555 66 V HA 0.105 4.225 4.120 0.000 0.000 0.299 66 V C 1.205 177.338 176.094 0.065 0.000 1.012 66 V CA 1.236 63.592 62.300 0.094 0.000 1.180 66 V CB -0.497 31.381 31.823 0.093 0.000 0.887 66 V HN 0.709 nan 8.190 nan 0.000 0.476 67 G N 3.579 112.414 108.800 0.057 0.000 2.204 67 G HA2 -0.183 3.777 3.960 0.000 0.000 0.244 67 G HA3 -0.183 3.777 3.960 0.000 0.000 0.244 67 G C -0.252 174.673 174.900 0.041 0.000 1.062 67 G CA 0.142 45.265 45.100 0.038 0.000 0.798 67 G HN 0.721 nan 8.290 nan 0.000 0.496 68 E N -1.373 118.859 120.200 0.054 0.000 2.336 68 E HA 0.558 4.908 4.350 0.000 0.000 0.267 68 E C -0.097 176.517 176.600 0.024 0.000 0.906 68 E CA -1.076 55.361 56.400 0.062 0.000 0.781 68 E CB 2.452 32.223 29.700 0.118 0.000 1.261 68 E HN 0.132 nan 8.360 nan 0.000 0.436 69 V N 3.218 123.138 119.914 0.010 0.000 2.313 69 V HA 0.084 4.204 4.120 0.000 0.000 0.252 69 V C -0.473 175.550 176.094 -0.119 0.000 1.112 69 V CA -0.390 61.840 62.300 -0.116 0.000 0.984 69 V CB -0.177 31.534 31.823 -0.187 0.000 1.157 69 V HN 0.450 nan 8.190 nan 0.000 0.493 70 L N 5.961 127.120 121.223 -0.107 0.000 2.334 70 L HA 0.381 4.721 4.340 0.000 0.000 0.286 70 L C 0.119 176.948 176.870 -0.068 0.000 1.108 70 L CA -0.056 54.754 54.840 -0.051 0.000 0.875 70 L CB -0.650 41.348 42.059 -0.102 0.000 1.246 70 L HN 0.500 nan 8.230 nan 0.000 0.439 71 Y N 1.669 121.971 120.300 0.004 0.000 2.457 71 Y HA 0.103 4.653 4.550 0.000 0.000 0.341 71 Y C 0.759 176.681 175.900 0.035 0.000 1.240 71 Y CA 0.133 58.251 58.100 0.029 0.000 1.437 71 Y CB 0.977 39.445 38.460 0.014 0.000 1.328 71 Y HN 0.248 nan 8.280 nan 0.000 0.588 72 V N 4.528 124.582 119.914 0.234 0.000 2.294 72 V HA 0.155 4.275 4.120 0.000 0.000 0.272 72 V C -0.557 175.642 176.094 0.176 0.000 1.027 72 V CA -0.764 61.656 62.300 0.199 0.000 0.823 72 V CB 0.272 32.287 31.823 0.320 0.000 1.030 72 V HN 0.834 nan 8.190 nan 0.000 0.457 73 D N 5.393 125.871 120.400 0.131 0.000 2.443 73 D HA 0.047 4.687 4.640 0.000 0.000 0.239 73 D C 0.704 177.078 176.300 0.123 0.000 1.136 73 D CA 0.193 54.264 54.000 0.119 0.000 0.879 73 D CB 0.943 41.819 40.800 0.127 0.000 1.195 73 D HN 0.773 nan 8.370 nan 0.000 0.443 74 E N 0.000 120.261 120.200 0.102 0.000 0.000 74 E HA 0.000 4.350 4.350 0.000 0.000 0.000 74 E CA 0.000 56.458 56.400 0.096 0.000 0.000 74 E CB 0.000 29.741 29.700 0.068 0.000 0.000 74 E HN 0.000 nan 8.360 nan 0.000 0.000