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 3enc_1_A DATA FIRST_RESID 2 DATA SEQUENCE KAKRVQAKIE XEFPSEDVAK VVYEAVLYEH LSVPYRRSEI DFKLEGKKII DATA SEQUENCE LDIKATDSSA LRGTVNSYLR WIKAAIDVI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.597 176.600 -0.005 0.000 0.988 2 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 2 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 3 A N 0.956 123.772 122.820 -0.006 0.000 2.324 3 A HA 0.674 4.994 4.320 -0.000 0.000 0.330 3 A C -0.000 177.579 177.584 -0.008 0.000 1.165 3 A CA -0.480 51.553 52.037 -0.008 0.000 0.813 3 A CB 1.298 20.292 19.000 -0.009 0.000 1.197 3 A HN 0.153 nan 8.150 nan 0.000 0.484 4 K N 0.748 121.143 120.400 -0.008 0.000 4.183 4 K HA 0.275 4.595 4.320 -0.000 0.000 0.171 4 K C 0.754 177.348 176.600 -0.010 0.000 1.146 4 K CA 0.084 56.365 56.287 -0.008 0.000 1.795 4 K CB -0.141 32.355 32.500 -0.007 0.000 2.483 4 K HN 0.735 nan 8.250 nan 0.000 0.523 5 R N 1.814 122.308 120.500 -0.010 0.000 2.254 5 R HA 0.361 4.701 4.340 -0.000 0.000 0.318 5 R C -1.064 175.229 176.300 -0.013 0.000 1.031 5 R CA -0.377 55.716 56.100 -0.011 0.000 0.905 5 R CB 0.394 30.688 30.300 -0.010 0.000 1.050 5 R HN 0.208 nan 8.270 nan 0.000 0.456 6 V N 2.063 121.967 119.914 -0.016 0.000 2.638 6 V HA 0.492 4.612 4.120 -0.000 0.000 0.306 6 V C -0.928 175.153 176.094 -0.023 0.000 1.052 6 V CA -0.911 61.377 62.300 -0.019 0.000 0.885 6 V CB 1.738 33.548 31.823 -0.021 0.000 0.999 6 V HN 0.927 nan 8.190 nan 0.000 0.424 7 Q N 4.092 123.880 119.800 -0.020 0.000 2.347 7 Q HA 0.892 5.232 4.340 -0.000 0.000 0.271 7 Q C -1.047 174.940 176.000 -0.021 0.000 1.064 7 Q CA -0.664 55.127 55.803 -0.021 0.000 0.800 7 Q CB 2.658 31.387 28.738 -0.015 0.000 1.304 7 Q HN 1.389 nan 8.270 nan 0.000 0.438 8 A N 2.362 125.166 122.820 -0.026 0.000 2.401 8 A HA 0.797 5.117 4.320 -0.000 0.000 0.310 8 A C -1.266 176.311 177.584 -0.011 0.000 1.075 8 A CA -0.771 51.253 52.037 -0.022 0.000 0.746 8 A CB 1.922 20.900 19.000 -0.036 0.000 1.277 8 A HN 0.728 nan 8.150 nan 0.000 0.425 9 K N 1.675 122.076 120.400 0.002 0.000 2.565 9 K HA 0.607 4.927 4.320 -0.000 0.000 0.249 9 K C -2.089 174.529 176.600 0.031 0.000 0.958 9 K CA -0.390 55.908 56.287 0.018 0.000 0.806 9 K CB 1.048 33.556 32.500 0.013 0.000 1.194 9 K HN 0.556 nan 8.250 nan 0.000 0.434 10 I N 2.936 123.542 120.570 0.060 0.000 2.465 10 I HA 0.345 4.514 4.170 -0.000 0.000 0.291 10 I C -0.223 175.951 176.117 0.095 0.000 1.014 10 I CA -0.371 60.974 61.300 0.075 0.000 1.093 10 I CB 2.023 40.081 38.000 0.098 0.000 1.267 10 I HN 0.585 nan 8.210 nan 0.000 0.431 14 F N 1.782 121.746 119.950 0.023 0.000 2.643 14 F HA 0.550 5.076 4.527 -0.001 0.000 0.314 14 F C -1.448 174.364 175.800 0.020 0.000 1.096 14 F CA -1.404 56.612 58.000 0.028 0.000 0.953 14 F CB 0.782 39.804 39.000 0.038 0.000 1.345 14 F HN 0.381 nan 8.300 nan 0.000 0.468 15 P HA -0.033 nan 4.420 nan 0.000 0.202 15 P C -0.076 177.288 177.300 0.106 0.000 1.189 15 P CA 0.692 63.864 63.100 0.119 0.000 0.921 15 P CB 0.043 31.803 31.700 0.101 0.000 0.756 16 S N -1.104 114.653 115.700 0.095 0.000 2.578 16 S HA 0.101 4.571 4.470 -0.000 0.000 0.283 16 S C 1.112 175.740 174.600 0.048 0.000 1.195 16 S CA -0.525 57.711 58.200 0.059 0.000 1.050 16 S CB 0.454 63.679 63.200 0.041 0.000 1.012 16 S HN 0.058 nan 8.310 nan 0.000 0.511 17 E N 1.564 121.780 120.200 0.027 0.000 2.110 17 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 17 E C 0.205 176.799 176.600 -0.011 0.000 0.988 17 E CA 1.047 57.448 56.400 0.002 0.000 0.804 17 E CB 0.021 29.718 29.700 -0.003 0.000 0.745 17 E HN 0.662 nan 8.360 nan 0.000 0.458 18 D N -0.057 120.344 120.400 0.001 0.000 2.332 18 D HA -0.029 4.610 4.640 -0.000 0.000 0.244 18 D C 0.927 177.227 176.300 0.000 0.000 1.136 18 D CA 0.246 54.247 54.000 0.001 0.000 0.884 18 D CB 0.855 41.659 40.800 0.006 0.000 0.906 18 D HN 0.066 nan 8.370 nan 0.000 0.520 19 V N -0.069 119.842 119.914 -0.005 0.000 3.497 19 V HA 0.141 4.261 4.120 -0.000 0.000 0.272 19 V C 1.920 177.944 176.094 -0.116 0.000 1.474 19 V CA 0.573 62.868 62.300 -0.009 0.000 1.025 19 V CB 0.984 32.840 31.823 0.055 0.000 0.820 19 V HN 0.152 nan 8.190 nan 0.000 0.437 20 A N -0.309 122.419 122.820 -0.153 0.000 1.911 20 A HA 0.054 4.374 4.320 -0.000 0.000 0.212 20 A C 2.160 179.642 177.584 -0.169 0.000 1.189 20 A CA 0.825 52.650 52.037 -0.353 0.000 0.639 20 A CB -0.220 18.636 19.000 -0.240 0.000 0.839 20 A HN 0.234 nan 8.150 nan 0.000 0.449 21 K N 0.155 120.516 120.400 -0.064 0.000 2.052 21 K HA -0.174 4.146 4.320 -0.000 0.000 0.215 21 K C 2.007 178.642 176.600 0.058 0.000 1.053 21 K CA 1.756 58.063 56.287 0.032 0.000 0.934 21 K CB -0.928 31.585 32.500 0.021 0.000 0.717 21 K HN 0.303 nan 8.250 nan 0.000 0.450 22 V N 1.022 120.934 119.914 -0.003 0.000 2.261 22 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 22 V C 2.546 178.634 176.094 -0.011 0.000 1.047 22 V CA 1.633 63.930 62.300 -0.005 0.000 1.015 22 V CB -0.375 31.441 31.823 -0.012 0.000 0.642 22 V HN 0.038 nan 8.190 nan 0.000 0.446 23 V N -0.716 119.155 119.914 -0.072 0.000 2.295 23 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 23 V C 2.207 178.336 176.094 0.058 0.000 1.049 23 V CA 2.548 64.813 62.300 -0.059 0.000 1.024 23 V CB -0.887 30.795 31.823 -0.236 0.000 0.648 23 V HN 0.689 nan 8.190 nan 0.000 0.447 24 Y N 1.596 121.854 120.300 -0.071 0.000 2.097 24 Y HA -0.256 4.295 4.550 0.001 0.000 0.282 24 Y C 2.479 178.476 175.900 0.162 0.000 1.152 24 Y CA 2.211 60.364 58.100 0.088 0.000 1.136 24 Y CB -0.362 38.042 38.460 -0.093 0.000 0.975 24 Y HN 0.325 nan 8.280 nan 0.000 0.498 25 E N -0.116 120.053 120.200 -0.050 0.000 2.333 25 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 25 E C 1.993 178.541 176.600 -0.087 0.000 1.007 25 E CA 0.605 56.911 56.400 -0.155 0.000 0.845 25 E CB -0.140 29.578 29.700 0.030 0.000 0.766 25 E HN 0.638 nan 8.360 nan 0.000 0.507 26 A N 0.316 123.112 122.820 -0.040 0.000 1.973 26 A HA 0.020 4.340 4.320 -0.000 0.000 0.210 26 A C 2.268 179.840 177.584 -0.020 0.000 1.200 26 A CA 0.027 52.049 52.037 -0.025 0.000 0.707 26 A CB -0.060 18.918 19.000 -0.037 0.000 0.862 26 A HN 0.087 nan 8.150 nan 0.000 0.461 27 V N 0.709 120.620 119.914 -0.004 0.000 2.688 27 V HA -0.201 3.919 4.120 -0.000 0.000 0.256 27 V C 2.372 178.452 176.094 -0.022 0.000 1.084 27 V CA 1.455 63.743 62.300 -0.020 0.000 1.103 27 V CB -0.591 31.250 31.823 0.030 0.000 0.688 27 V HN 0.544 nan 8.190 nan 0.000 0.480 28 L N -1.000 120.221 121.223 -0.003 0.000 2.072 28 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 28 L C 2.242 179.145 176.870 0.055 0.000 1.079 28 L CA 2.105 56.975 54.840 0.050 0.000 0.752 28 L CB -0.845 41.146 42.059 -0.114 0.000 0.906 28 L HN 0.443 nan 8.230 nan 0.000 0.436 29 Y N 0.757 121.009 120.300 -0.080 0.000 2.352 29 Y HA -0.154 4.396 4.550 -0.001 0.000 0.292 29 Y C 2.343 178.163 175.900 -0.133 0.000 1.136 29 Y CA 1.366 59.409 58.100 -0.094 0.000 1.227 29 Y CB 0.262 38.662 38.460 -0.100 0.000 0.991 29 Y HN 0.254 nan 8.280 nan 0.000 0.545 30 E N -1.622 118.525 120.200 -0.087 0.000 2.489 30 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 30 E C 0.860 177.350 176.600 -0.184 0.000 1.057 30 E CA 0.239 56.460 56.400 -0.299 0.000 0.866 30 E CB 0.096 29.388 29.700 -0.679 0.000 0.916 30 E HN 0.597 nan 8.360 nan 0.000 0.500 31 H N -0.147 118.852 119.070 -0.118 0.000 2.557 31 H HA 0.154 4.710 4.556 -0.000 0.000 0.281 31 H C 1.748 177.078 175.328 0.003 0.000 0.990 31 H CA 0.548 56.620 56.048 0.040 0.000 1.278 31 H CB 0.049 29.870 29.762 0.100 0.000 1.451 31 H HN 0.023 nan 8.280 nan 0.000 0.516 32 L N -0.295 120.743 121.223 -0.309 0.000 2.313 32 L HA 0.049 4.389 4.340 -0.000 0.000 0.214 32 L C 1.358 178.038 176.870 -0.316 0.000 1.119 32 L CA 0.877 55.494 54.840 -0.371 0.000 0.809 32 L CB -0.088 41.768 42.059 -0.339 0.000 0.933 32 L HN 0.157 nan 8.230 nan 0.000 0.449 33 S N -0.082 115.426 115.700 -0.320 0.000 2.710 33 S HA 0.096 4.566 4.470 -0.000 0.000 0.224 33 S C 0.471 175.004 174.600 -0.112 0.000 0.948 33 S CA -0.043 58.004 58.200 -0.256 0.000 0.949 33 S CB -0.010 63.014 63.200 -0.294 0.000 0.778 33 S HN 0.275 nan 8.310 nan 0.000 0.498 34 V N -0.613 119.272 119.914 -0.049 0.000 2.462 34 V HA 0.474 4.594 4.120 -0.000 0.000 0.257 34 V C -3.266 172.884 176.094 0.093 0.000 0.944 34 V CA -2.457 59.883 62.300 0.065 0.000 0.903 34 V CB 0.148 32.092 31.823 0.202 0.000 1.128 34 V HN -0.104 nan 8.190 nan 0.000 0.486 35 P HA 0.394 nan 4.420 nan 0.000 0.269 35 P C -0.535 176.955 177.300 0.318 0.000 1.215 35 P CA 0.484 63.671 63.100 0.146 0.000 0.780 35 P CB -0.017 31.774 31.700 0.152 0.000 0.898 36 Y N -1.912 118.406 120.300 0.030 0.000 3.941 36 Y HA -0.202 4.348 4.550 -0.000 0.000 0.240 36 Y C 0.720 176.654 175.900 0.057 0.000 1.406 36 Y CA -0.204 57.918 58.100 0.037 0.000 1.974 36 Y CB -1.384 37.094 38.460 0.030 0.000 1.618 36 Y HN 0.398 nan 8.280 nan 0.000 0.683 37 R N 0.928 121.517 120.500 0.149 0.000 2.615 37 R HA 0.730 5.070 4.340 -0.000 0.000 0.270 37 R C -0.349 175.999 176.300 0.078 0.000 1.081 37 R CA -0.724 55.465 56.100 0.149 0.000 1.154 37 R CB 0.753 31.169 30.300 0.193 0.000 1.063 37 R HN 0.268 nan 8.270 nan 0.000 0.519 38 R N 1.347 121.879 120.500 0.054 0.000 2.472 38 R HA 0.217 4.557 4.340 -0.000 0.000 0.294 38 R C -0.624 175.648 176.300 -0.047 0.000 1.243 38 R CA -0.467 55.638 56.100 0.008 0.000 1.023 38 R CB 1.748 32.061 30.300 0.021 0.000 1.157 38 R HN 0.945 nan 8.270 nan 0.000 0.530 39 S N 0.315 115.981 115.700 -0.057 0.000 2.653 39 S HA 0.173 4.643 4.470 -0.000 0.000 0.259 39 S C 0.297 174.883 174.600 -0.023 0.000 1.076 39 S CA -0.316 57.867 58.200 -0.028 0.000 1.051 39 S CB 1.104 64.290 63.200 -0.024 0.000 0.994 39 S HN 0.442 nan 8.310 nan 0.000 0.552 40 E N 0.528 120.703 120.200 -0.042 0.000 2.321 40 E HA 0.639 4.988 4.350 -0.000 0.000 0.278 40 E C -1.990 174.586 176.600 -0.040 0.000 0.902 40 E CA -0.509 55.878 56.400 -0.022 0.000 0.758 40 E CB 2.177 31.866 29.700 -0.018 0.000 1.213 40 E HN 0.127 nan 8.360 nan 0.000 0.426 41 I N 1.563 122.135 120.570 0.004 0.000 2.752 41 I HA 0.228 4.398 4.170 -0.000 0.000 0.295 41 I C -0.874 175.286 176.117 0.071 0.000 1.219 41 I CA -0.458 60.836 61.300 -0.010 0.000 1.030 41 I CB 2.113 40.052 38.000 -0.100 0.000 1.259 41 I HN 0.291 nan 8.210 nan 0.000 0.423 42 D N 3.993 124.443 120.400 0.083 0.000 2.656 42 D HA 0.262 4.902 4.640 -0.000 0.000 0.303 42 D C -0.935 175.477 176.300 0.186 0.000 1.199 42 D CA -0.291 53.788 54.000 0.132 0.000 0.797 42 D CB 0.325 41.177 40.800 0.086 0.000 1.170 42 D HN 0.163 nan 8.370 nan 0.000 0.509 43 F N 2.660 122.632 119.950 0.038 0.000 2.595 43 F HA 0.250 4.778 4.527 0.002 0.000 0.359 43 F C 0.471 176.399 175.800 0.213 0.000 1.147 43 F CA 0.355 58.415 58.000 0.100 0.000 1.341 43 F CB 0.398 39.439 39.000 0.068 0.000 1.104 43 F HN 0.137 nan 8.300 nan 0.000 0.603 44 K N 6.287 126.508 120.400 -0.299 0.000 2.583 44 K HA 0.448 4.768 4.320 -0.000 0.000 0.260 44 K C -2.085 174.111 176.600 -0.673 0.000 0.931 44 K CA -0.999 55.129 56.287 -0.265 0.000 0.849 44 K CB 1.348 33.775 32.500 -0.122 0.000 1.347 44 K HN 0.729 nan 8.250 nan 0.000 0.425 45 L N 0.870 121.308 121.223 -1.309 0.000 2.325 45 L HA 0.515 4.855 4.340 -0.000 0.000 0.278 45 L C -0.032 176.446 176.870 -0.653 0.000 1.023 45 L CA -0.046 54.157 54.840 -1.062 0.000 0.811 45 L CB 1.420 42.596 42.059 -1.472 0.000 1.249 45 L HN 0.741 nan 8.230 nan 0.000 0.431 46 E N 2.823 122.803 120.200 -0.367 0.000 2.564 46 E HA 0.270 4.620 4.350 -0.000 0.000 0.203 46 E C 0.663 177.170 176.600 -0.155 0.000 0.867 46 E CA 0.804 57.067 56.400 -0.228 0.000 1.250 46 E CB 0.717 30.325 29.700 -0.154 0.000 1.215 46 E HN 0.892 nan 8.360 nan 0.000 0.566 47 G N 1.889 110.617 108.800 -0.121 0.000 2.930 47 G HA2 0.064 4.024 3.960 -0.000 0.000 0.209 47 G HA3 0.064 4.024 3.960 -0.000 0.000 0.209 47 G C 0.780 175.651 174.900 -0.049 0.000 2.018 47 G CA 0.121 45.182 45.100 -0.066 0.000 0.751 47 G HN 0.027 nan 8.290 nan 0.000 0.770 48 K N 0.544 120.950 120.400 0.010 0.000 2.413 48 K HA 0.346 4.666 4.320 -0.000 0.000 0.204 48 K C 0.166 176.900 176.600 0.222 0.000 1.041 48 K CA -0.127 56.209 56.287 0.083 0.000 1.082 48 K CB 0.682 33.253 32.500 0.119 0.000 0.871 48 K HN 0.170 nan 8.250 nan 0.000 0.535 49 K N 1.302 121.770 120.400 0.114 0.000 2.110 49 K HA 0.459 4.779 4.320 -0.000 0.000 0.263 49 K C -0.546 176.090 176.600 0.059 0.000 0.975 49 K CA -0.555 55.828 56.287 0.160 0.000 0.895 49 K CB 1.395 33.929 32.500 0.056 0.000 1.060 49 K HN 0.024 nan 8.250 nan 0.000 0.448 50 I N 4.599 125.284 120.570 0.192 0.000 2.389 50 I HA 0.252 4.422 4.170 -0.000 0.000 0.288 50 I C -0.630 175.481 176.117 -0.011 0.000 0.999 50 I CA -0.937 60.364 61.300 0.001 0.000 1.129 50 I CB 1.312 39.428 38.000 0.193 0.000 1.288 50 I HN 0.312 nan 8.210 nan 0.000 0.444 51 I N 7.330 127.759 120.570 -0.234 0.000 2.354 51 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 51 I C -0.492 175.624 176.117 -0.001 0.000 0.989 51 I CA -0.917 60.328 61.300 -0.093 0.000 1.188 51 I CB 1.351 39.283 38.000 -0.112 0.000 1.342 51 I HN 0.307 nan 8.210 nan 0.000 0.457 52 L N 6.717 128.059 121.223 0.198 0.000 2.372 52 L HA 0.558 4.898 4.340 -0.000 0.000 0.273 52 L C -1.221 175.731 176.870 0.138 0.000 0.989 52 L CA -0.192 54.847 54.840 0.333 0.000 0.841 52 L CB 1.110 43.400 42.059 0.385 0.000 1.225 52 L HN 0.396 nan 8.230 nan 0.000 0.414 53 D N 5.601 126.062 120.400 0.101 0.000 2.391 53 D HA 0.677 5.317 4.640 -0.000 0.000 0.245 53 D C -0.429 175.869 176.300 -0.003 0.000 1.069 53 D CA 0.136 54.158 54.000 0.036 0.000 0.831 53 D CB 1.783 42.602 40.800 0.032 0.000 1.204 53 D HN 0.283 nan 8.370 nan 0.000 0.503 54 I N 0.595 121.142 120.570 -0.037 0.000 3.206 54 I HA 0.521 4.691 4.170 -0.000 0.000 0.313 54 I C -0.018 176.064 176.117 -0.058 0.000 1.103 54 I CA -0.817 60.434 61.300 -0.081 0.000 0.985 54 I CB 1.595 39.505 38.000 -0.150 0.000 1.240 54 I HN -0.093 nan 8.210 nan 0.000 0.464 55 K N 1.364 121.724 120.400 -0.066 0.000 2.527 55 K HA 0.874 5.194 4.320 -0.000 0.000 0.260 55 K C -1.824 174.745 176.600 -0.052 0.000 0.937 55 K CA -0.870 55.389 56.287 -0.046 0.000 0.826 55 K CB 2.723 35.205 32.500 -0.030 0.000 1.359 55 K HN 0.762 nan 8.250 nan 0.000 0.434 56 A N 0.514 123.309 122.820 -0.041 0.000 2.455 56 A HA 0.381 4.701 4.320 -0.000 0.000 0.300 56 A C 0.815 178.383 177.584 -0.026 0.000 1.040 56 A CA -0.255 51.760 52.037 -0.038 0.000 0.697 56 A CB 1.136 20.110 19.000 -0.043 0.000 1.265 56 A HN 0.804 nan 8.150 nan 0.000 0.407 57 T N -0.954 113.586 114.554 -0.022 0.000 2.778 57 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 57 T C 0.500 175.191 174.700 -0.015 0.000 1.050 57 T CA 2.240 64.330 62.100 -0.016 0.000 1.137 57 T CB -0.619 68.241 68.868 -0.013 0.000 0.860 57 T HN 1.056 nan 8.240 nan 0.000 0.468 58 D N -0.789 119.600 120.400 -0.018 0.000 2.946 58 D HA 0.281 4.921 4.640 -0.000 0.000 0.337 58 D C 1.072 177.361 176.300 -0.020 0.000 1.332 58 D CA -0.016 53.974 54.000 -0.016 0.000 0.935 58 D CB 0.627 41.420 40.800 -0.012 0.000 1.440 58 D HN 0.084 nan 8.370 nan 0.000 0.540 59 S N -0.668 115.022 115.700 -0.017 0.000 2.419 59 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 59 S C 1.446 176.033 174.600 -0.021 0.000 1.019 59 S CA 1.453 59.642 58.200 -0.018 0.000 0.982 59 S CB -0.413 62.779 63.200 -0.014 0.000 0.789 59 S HN 0.412 nan 8.310 nan 0.000 0.490 60 S N 0.650 116.338 115.700 -0.020 0.000 2.520 60 S HA 0.490 4.960 4.470 -0.000 0.000 0.219 60 S C 1.850 176.434 174.600 -0.026 0.000 1.028 60 S CA 0.166 58.353 58.200 -0.022 0.000 0.921 60 S CB 0.090 63.280 63.200 -0.015 0.000 0.844 60 S HN 0.614 nan 8.310 nan 0.000 0.495 61 A N 0.984 123.789 122.820 -0.025 0.000 2.234 61 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 61 A C 1.748 179.304 177.584 -0.046 0.000 1.167 61 A CA 0.957 52.977 52.037 -0.028 0.000 0.698 61 A CB -0.341 18.645 19.000 -0.024 0.000 0.779 61 A HN 0.495 nan 8.150 nan 0.000 0.475 62 L N -2.242 118.951 121.223 -0.050 0.000 2.541 62 L HA 0.137 4.476 4.340 -0.000 0.000 0.187 62 L C 2.535 179.361 176.870 -0.073 0.000 1.098 62 L CA 0.735 55.534 54.840 -0.069 0.000 0.846 62 L CB -0.293 41.732 42.059 -0.057 0.000 1.151 62 L HN 0.447 nan 8.230 nan 0.000 0.492 63 R N 0.276 120.745 120.500 -0.052 0.000 2.113 63 R HA -0.203 4.137 4.340 -0.000 0.000 0.244 63 R C 1.806 178.074 176.300 -0.053 0.000 1.142 63 R CA 2.116 58.188 56.100 -0.047 0.000 0.953 63 R CB -0.709 29.572 30.300 -0.032 0.000 0.860 63 R HN 0.460 nan 8.270 nan 0.000 0.438 64 G N -1.426 107.343 108.800 -0.051 0.000 2.534 64 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.217 64 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.217 64 G C 1.273 176.127 174.900 -0.077 0.000 1.128 64 G CA 0.940 46.008 45.100 -0.052 0.000 0.784 64 G HN 0.389 nan 8.290 nan 0.000 0.542 65 T N -0.149 114.346 114.554 -0.099 0.000 2.901 65 T HA 0.003 4.352 4.350 -0.000 0.000 0.252 65 T C 2.585 177.179 174.700 -0.177 0.000 1.035 65 T CA 0.834 62.843 62.100 -0.152 0.000 1.142 65 T CB -0.126 68.613 68.868 -0.216 0.000 0.869 65 T HN -0.006 nan 8.240 nan 0.000 0.442 66 V N 2.710 122.532 119.914 -0.154 0.000 2.324 66 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 66 V C 2.429 178.485 176.094 -0.064 0.000 1.060 66 V CA 1.808 64.043 62.300 -0.108 0.000 1.042 66 V CB -0.626 31.154 31.823 -0.072 0.000 0.650 66 V HN 0.556 nan 8.190 nan 0.000 0.450 67 N N -0.468 118.192 118.700 -0.067 0.000 2.025 67 N HA -0.202 4.538 4.740 -0.000 0.000 0.194 67 N C 2.139 177.578 175.510 -0.118 0.000 1.044 67 N CA 1.815 54.827 53.050 -0.064 0.000 0.851 67 N CB -0.229 38.223 38.487 -0.058 0.000 1.036 67 N HN 0.379 nan 8.380 nan 0.000 0.422 68 S N 0.043 115.637 115.700 -0.176 0.000 2.380 68 S HA -0.188 4.282 4.470 -0.000 0.000 0.229 68 S C 1.728 175.932 174.600 -0.661 0.000 1.050 68 S CA 1.512 59.438 58.200 -0.457 0.000 1.100 68 S CB -0.314 62.670 63.200 -0.360 0.000 0.984 68 S HN 0.365 nan 8.310 nan 0.000 0.434 69 Y N 0.511 120.472 120.300 -0.566 0.000 2.420 69 Y HA 0.271 4.820 4.550 -0.001 0.000 0.292 69 Y C 1.982 177.824 175.900 -0.096 0.000 1.119 69 Y CA -0.184 57.708 58.100 -0.347 0.000 1.229 69 Y CB -0.568 37.708 38.460 -0.307 0.000 1.026 69 Y HN 0.189 nan 8.280 nan 0.000 0.554 70 L N -0.552 120.711 121.223 0.067 0.000 2.291 70 L HA -0.149 4.191 4.340 -0.000 0.000 0.214 70 L C 2.364 179.291 176.870 0.094 0.000 1.120 70 L CA 0.941 55.833 54.840 0.087 0.000 0.799 70 L CB -0.130 41.962 42.059 0.055 0.000 0.925 70 L HN 0.169 nan 8.230 nan 0.000 0.446 71 R N -1.214 119.325 120.500 0.066 0.000 2.052 71 R HA -0.133 4.207 4.340 -0.000 0.000 0.226 71 R C 2.006 178.442 176.300 0.227 0.000 1.145 71 R CA 1.197 57.365 56.100 0.114 0.000 0.952 71 R CB -0.598 29.754 30.300 0.087 0.000 0.847 71 R HN 0.293 nan 8.270 nan 0.000 0.431 72 W N 1.442 122.724 121.300 -0.030 0.000 2.296 72 W HA -0.152 4.508 4.660 -0.001 0.000 0.296 72 W C 2.029 178.532 176.519 -0.026 0.000 1.220 72 W CA 0.449 57.749 57.345 -0.076 0.000 1.223 72 W CB -0.704 28.628 29.460 -0.213 0.000 1.139 72 W HN 0.123 nan 8.180 nan 0.000 0.534 73 I N -0.221 120.496 120.570 0.246 0.000 2.500 73 I HA -0.244 3.926 4.170 -0.000 0.000 0.252 73 I C 2.459 178.697 176.117 0.202 0.000 1.142 73 I CA 1.266 62.700 61.300 0.223 0.000 1.451 73 I CB -0.372 37.787 38.000 0.264 0.000 1.093 73 I HN -0.042 nan 8.210 nan 0.000 0.430 74 K N 1.410 121.912 120.400 0.170 0.000 2.076 74 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 74 K C 2.149 178.817 176.600 0.113 0.000 1.051 74 K CA 1.210 57.578 56.287 0.136 0.000 0.949 74 K CB -0.079 32.486 32.500 0.107 0.000 0.726 74 K HN 0.194 nan 8.250 nan 0.000 0.443 75 A N 1.046 123.935 122.820 0.115 0.000 2.042 75 A HA -0.196 4.124 4.320 -0.000 0.000 0.222 75 A C 2.220 179.835 177.584 0.052 0.000 1.167 75 A CA 2.094 54.177 52.037 0.077 0.000 0.649 75 A CB -0.713 18.333 19.000 0.076 0.000 0.809 75 A HN 0.535 nan 8.150 nan 0.000 0.457 76 A N -0.265 122.599 122.820 0.074 0.000 1.935 76 A HA 0.129 4.449 4.320 -0.000 0.000 0.214 76 A C 1.897 179.526 177.584 0.075 0.000 1.178 76 A CA 1.045 53.117 52.037 0.057 0.000 0.640 76 A CB -0.308 18.732 19.000 0.067 0.000 0.825 76 A HN 0.427 nan 8.150 nan 0.000 0.447 77 I N 0.626 121.265 120.570 0.115 0.000 2.454 77 I HA -0.197 3.973 4.170 -0.000 0.000 0.254 77 I C 1.427 177.592 176.117 0.081 0.000 1.156 77 I CA 1.320 62.694 61.300 0.123 0.000 1.433 77 I CB -1.424 36.671 38.000 0.159 0.000 1.082 77 I HN 0.241 nan 8.210 nan 0.000 0.432 78 D N 1.364 121.803 120.400 0.064 0.000 2.149 78 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 78 D C 1.244 177.563 176.300 0.031 0.000 0.990 78 D CA 0.980 55.007 54.000 0.045 0.000 0.839 78 D CB 0.127 40.950 40.800 0.038 0.000 0.948 78 D HN 0.204 nan 8.370 nan 0.000 0.460 79 V N 2.076 122.005 119.914 0.025 0.000 2.056 79 V HA 0.270 4.389 4.120 -0.000 0.000 0.267 79 V C 0.544 176.650 176.094 0.020 0.000 1.535 79 V CA 0.027 62.335 62.300 0.013 0.000 1.475 79 V CB -0.322 31.500 31.823 -0.002 0.000 1.441 79 V HN 0.009 nan 8.190 nan 0.000 0.500 80 I N 0.000 120.587 120.570 0.028 0.000 2.984 80 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 80 I CA 0.000 61.320 61.300 0.033 0.000 1.566 80 I CB 0.000 38.030 38.000 0.050 0.000 1.214 80 I HN 0.000 nan 8.210 nan 0.000 0.494