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 1yd8_1_U DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 0.000 176.228 176.300 -0.119 0.000 0.000 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.000 1 M CB 0.000 32.558 32.600 -0.070 0.000 0.000 2 Q N 4.812 124.517 119.800 -0.158 0.000 2.357 2 Q HA 0.628 4.968 4.340 0.000 0.000 0.266 2 Q C -1.758 174.005 176.000 -0.395 0.000 1.021 2 Q CA -0.675 54.968 55.803 -0.267 0.000 0.784 2 Q CB 1.100 29.670 28.738 -0.280 0.000 1.243 2 Q HN 0.652 nan 8.270 nan 0.000 0.465 3 I N -0.116 120.208 120.570 -0.410 0.000 2.982 3 I HA 0.691 4.861 4.170 0.000 0.000 0.312 3 I C -1.090 174.701 176.117 -0.544 0.000 1.041 3 I CA -0.828 60.231 61.300 -0.401 0.000 1.053 3 I CB 1.162 39.035 38.000 -0.212 0.000 1.248 3 I HN 0.337 nan 8.210 nan 0.000 0.471 4 F N 1.429 121.319 119.950 -0.101 0.000 2.594 4 F HA 0.815 5.342 4.527 0.000 0.000 0.335 4 F C -0.236 175.507 175.800 -0.096 0.000 1.058 4 F CA -1.139 56.812 58.000 -0.082 0.000 0.981 4 F CB 1.996 40.954 39.000 -0.071 0.000 1.289 4 F HN 0.150 nan 8.300 nan 0.000 0.490 5 V N 1.976 121.974 119.914 0.140 0.000 2.538 5 V HA 0.231 4.351 4.120 0.000 0.000 0.265 5 V C -0.409 175.724 176.094 0.064 0.000 0.977 5 V CA -0.899 61.432 62.300 0.052 0.000 0.852 5 V CB 0.957 32.792 31.823 0.021 0.000 1.058 5 V HN 0.568 nan 8.190 nan 0.000 0.462 6 K N 2.983 123.413 120.400 0.050 0.000 2.249 6 K HA 0.533 4.853 4.320 0.000 0.000 0.280 6 K C 0.426 177.113 176.600 0.144 0.000 1.033 6 K CA 0.143 56.483 56.287 0.087 0.000 0.946 6 K CB 1.753 34.304 32.500 0.085 0.000 1.005 6 K HN 0.818 nan 8.250 nan 0.000 0.469 7 T N -0.056 114.560 114.554 0.104 0.000 2.922 7 T HA 0.376 4.726 4.350 0.000 0.000 0.281 7 T C 1.768 176.509 174.700 0.069 0.000 1.005 7 T CA -0.855 61.297 62.100 0.087 0.000 0.982 7 T CB 0.624 69.523 68.868 0.051 0.000 1.158 7 T HN 0.445 nan 8.240 nan 0.000 0.566 8 L N -0.192 121.053 121.223 0.036 0.000 2.068 8 L HA 0.006 4.346 4.340 0.000 0.000 0.204 8 L C 3.124 180.001 176.870 0.012 0.000 1.076 8 L CA 1.137 55.983 54.840 0.010 0.000 0.753 8 L CB -1.235 40.820 42.059 -0.007 0.000 0.910 8 L HN 0.774 nan 8.230 nan 0.000 0.439 9 T N -0.562 114.000 114.554 0.014 0.000 2.737 9 T HA -0.138 4.212 4.350 0.000 0.000 0.269 9 T C 1.437 176.146 174.700 0.014 0.000 1.040 9 T CA 1.813 63.920 62.100 0.012 0.000 1.142 9 T CB -0.183 68.692 68.868 0.012 0.000 0.861 9 T HN 0.717 nan 8.240 nan 0.000 0.456 10 G N -0.253 108.560 108.800 0.022 0.000 3.345 10 G HA2 -0.115 3.845 3.960 0.000 0.000 0.199 10 G HA3 -0.115 3.845 3.960 0.000 0.000 0.199 10 G C 0.110 175.027 174.900 0.027 0.000 1.057 10 G CA -0.315 44.798 45.100 0.022 0.000 0.865 10 G HN 0.305 nan 8.290 nan 0.000 0.449 11 K N 2.312 122.728 120.400 0.027 0.000 2.473 11 K HA 0.203 4.523 4.320 0.000 0.000 0.277 11 K C -0.390 176.234 176.600 0.041 0.000 1.052 11 K CA 0.827 57.132 56.287 0.030 0.000 1.114 11 K CB -0.029 32.487 32.500 0.026 0.000 0.869 11 K HN 0.212 nan 8.250 nan 0.000 0.481 12 T N 6.338 120.918 114.554 0.044 0.000 3.368 12 T HA 0.207 4.557 4.350 0.000 0.000 0.321 12 T C 0.519 175.273 174.700 0.090 0.000 1.830 12 T CA -0.456 61.682 62.100 0.063 0.000 1.494 12 T CB -0.430 68.465 68.868 0.045 0.000 1.045 12 T HN 0.573 nan 8.240 nan 0.000 0.729 13 I N 2.368 122.980 120.570 0.070 0.000 2.845 13 I HA 0.064 4.234 4.170 0.000 0.000 0.296 13 I C 0.399 176.561 176.117 0.075 0.000 1.216 13 I CA 0.741 62.074 61.300 0.055 0.000 1.438 13 I CB 0.735 38.752 38.000 0.029 0.000 1.342 13 I HN 0.271 nan 8.210 nan 0.000 0.577 14 T N 7.960 122.536 114.554 0.036 0.000 2.809 14 T HA 0.491 4.841 4.350 0.000 0.000 0.296 14 T C -0.476 174.146 174.700 -0.129 0.000 1.015 14 T CA -0.657 61.412 62.100 -0.050 0.000 0.954 14 T CB 0.274 69.127 68.868 -0.024 0.000 0.950 14 T HN 0.514 nan 8.240 nan 0.000 0.450 15 L N 3.294 124.405 121.223 -0.187 0.000 2.376 15 L HA 0.690 5.030 4.340 0.000 0.000 0.267 15 L C 0.204 176.966 176.870 -0.180 0.000 1.035 15 L CA -1.115 53.633 54.840 -0.154 0.000 0.800 15 L CB 1.349 43.339 42.059 -0.116 0.000 1.290 15 L HN 0.507 nan 8.230 nan 0.000 0.462 16 E N 1.964 122.089 120.200 -0.125 0.000 2.267 16 E HA 0.412 4.762 4.350 0.000 0.000 0.248 16 E C -1.198 175.350 176.600 -0.086 0.000 0.899 16 E CA -0.125 56.209 56.400 -0.110 0.000 0.764 16 E CB 1.909 31.559 29.700 -0.084 0.000 1.227 16 E HN 0.379 nan 8.360 nan 0.000 0.421 17 V N -0.557 119.303 119.914 -0.091 0.000 3.160 17 V HA 0.612 4.732 4.120 0.000 0.000 0.310 17 V C -0.287 175.771 176.094 -0.059 0.000 1.181 17 V CA -1.051 61.208 62.300 -0.069 0.000 1.047 17 V CB 2.653 34.432 31.823 -0.072 0.000 1.068 17 V HN 0.170 nan 8.190 nan 0.000 0.441 18 E N 1.932 122.107 120.200 -0.042 0.000 2.197 18 E HA 0.411 4.761 4.350 0.000 0.000 0.281 18 E C -2.058 174.527 176.600 -0.026 0.000 0.995 18 E CA -2.366 54.016 56.400 -0.031 0.000 0.808 18 E CB 1.711 31.398 29.700 -0.021 0.000 1.093 18 E HN 0.495 nan 8.360 nan 0.000 0.394 19 P HA -0.163 nan 4.420 nan 0.000 0.220 19 P C 0.225 177.527 177.300 0.003 0.000 1.155 19 P CA 1.480 64.571 63.100 -0.014 0.000 0.880 19 P CB 0.323 32.017 31.700 -0.009 0.000 0.790 20 S N -0.561 115.142 115.700 0.005 0.000 2.694 20 S HA 0.121 4.591 4.470 0.000 0.000 0.211 20 S C -0.157 174.451 174.600 0.013 0.000 1.328 20 S CA -0.392 57.817 58.200 0.016 0.000 1.236 20 S CB -0.693 62.515 63.200 0.013 0.000 1.121 20 S HN 0.057 nan 8.310 nan 0.000 0.517 21 D N 2.716 123.122 120.400 0.010 0.000 2.177 21 D HA 0.192 4.832 4.640 0.000 0.000 0.247 21 D C 0.210 176.520 176.300 0.018 0.000 1.063 21 D CA -0.098 53.904 54.000 0.003 0.000 0.867 21 D CB 1.595 42.386 40.800 -0.015 0.000 1.168 21 D HN 0.339 nan 8.370 nan 0.000 0.445 22 T N 1.335 115.900 114.554 0.018 0.000 2.907 22 T HA 0.127 4.477 4.350 0.000 0.000 0.298 22 T C 1.907 176.618 174.700 0.017 0.000 1.017 22 T CA -0.792 61.326 62.100 0.030 0.000 1.118 22 T CB 0.687 69.571 68.868 0.026 0.000 0.948 22 T HN 0.268 nan 8.240 nan 0.000 0.531 23 I N 1.197 121.783 120.570 0.026 0.000 2.567 23 I HA -0.094 4.076 4.170 0.000 0.000 0.257 23 I C 2.390 178.505 176.117 -0.003 0.000 1.184 23 I CA 0.932 62.229 61.300 -0.004 0.000 1.451 23 I CB -1.360 36.631 38.000 -0.014 0.000 1.089 23 I HN 0.756 nan 8.210 nan 0.000 0.441 24 E N 1.231 121.437 120.200 0.009 0.000 2.023 24 E HA -0.204 4.146 4.350 0.000 0.000 0.196 24 E C 1.888 178.487 176.600 -0.002 0.000 1.003 24 E CA 1.193 57.597 56.400 0.006 0.000 0.809 24 E CB -0.302 29.405 29.700 0.011 0.000 0.755 24 E HN 0.541 nan 8.360 nan 0.000 0.449 25 N N 0.586 119.284 118.700 -0.003 0.000 2.106 25 N HA -0.113 4.627 4.740 0.000 0.000 0.188 25 N C 2.193 177.694 175.510 -0.016 0.000 1.029 25 N CA 0.980 54.025 53.050 -0.009 0.000 0.848 25 N CB -0.490 37.992 38.487 -0.009 0.000 1.007 25 N HN -0.027 nan 8.380 nan 0.000 0.423 26 V N 2.140 122.041 119.914 -0.021 0.000 2.250 26 V HA -0.317 3.803 4.120 0.000 0.000 0.253 26 V C 2.313 178.390 176.094 -0.029 0.000 1.065 26 V CA 1.799 64.080 62.300 -0.032 0.000 1.039 26 V CB -0.549 31.249 31.823 -0.042 0.000 0.647 26 V HN 0.347 nan 8.190 nan 0.000 0.446 27 K N 0.109 120.495 120.400 -0.023 0.000 2.002 27 K HA -0.128 4.192 4.320 0.000 0.000 0.209 27 K C 2.297 178.888 176.600 -0.014 0.000 1.048 27 K CA 1.566 57.842 56.287 -0.018 0.000 0.930 27 K CB -0.529 31.963 32.500 -0.013 0.000 0.714 27 K HN 0.484 nan 8.250 nan 0.000 0.438 28 A N 1.520 124.333 122.820 -0.012 0.000 2.125 28 A HA -0.196 4.124 4.320 0.000 0.000 0.219 28 A C 1.965 179.541 177.584 -0.013 0.000 1.156 28 A CA 1.498 53.529 52.037 -0.010 0.000 0.671 28 A CB -0.305 18.691 19.000 -0.008 0.000 0.794 28 A HN 0.234 nan 8.150 nan 0.000 0.459 29 K N -0.317 120.072 120.400 -0.018 0.000 2.116 29 K HA 0.060 4.380 4.320 0.000 0.000 0.203 29 K C 1.641 178.228 176.600 -0.023 0.000 1.052 29 K CA 1.087 57.360 56.287 -0.023 0.000 0.952 29 K CB -0.199 32.282 32.500 -0.031 0.000 0.729 29 K HN 0.523 nan 8.250 nan 0.000 0.446 30 I N 0.803 121.360 120.570 -0.021 0.000 2.286 30 I HA -0.240 3.930 4.170 0.000 0.000 0.245 30 I C 2.637 178.748 176.117 -0.011 0.000 1.104 30 I CA 1.012 62.301 61.300 -0.017 0.000 1.397 30 I CB -0.303 37.688 38.000 -0.014 0.000 1.072 30 I HN 0.330 nan 8.210 nan 0.000 0.417 31 Q N 1.088 120.882 119.800 -0.010 0.000 2.135 31 Q HA -0.303 4.037 4.340 0.000 0.000 0.204 31 Q C 1.765 177.761 176.000 -0.007 0.000 0.981 31 Q CA 2.079 57.878 55.803 -0.007 0.000 0.856 31 Q CB -0.132 28.603 28.738 -0.006 0.000 0.902 31 Q HN 0.344 nan 8.270 nan 0.000 0.425 32 D N -0.463 119.931 120.400 -0.010 0.000 2.348 32 D HA -0.060 4.580 4.640 0.000 0.000 0.216 32 D C 1.283 177.578 176.300 -0.010 0.000 0.970 32 D CA 0.725 54.719 54.000 -0.010 0.000 0.889 32 D CB 0.263 41.055 40.800 -0.013 0.000 0.912 32 D HN 0.281 nan 8.370 nan 0.000 0.524 33 K N -0.429 119.965 120.400 -0.010 0.000 2.225 33 K HA 0.067 4.387 4.320 0.000 0.000 0.204 33 K C 1.409 178.007 176.600 -0.004 0.000 1.047 33 K CA 0.252 56.534 56.287 -0.009 0.000 0.970 33 K CB 0.583 33.076 32.500 -0.011 0.000 0.939 33 K HN -0.070 nan 8.250 nan 0.000 0.472 34 E N -0.416 119.782 120.200 -0.002 0.000 2.452 34 E HA 0.066 4.416 4.350 0.000 0.000 0.197 34 E C 0.798 177.398 176.600 0.001 0.000 1.022 34 E CA 0.532 56.933 56.400 0.001 0.000 0.890 34 E CB 1.017 30.720 29.700 0.004 0.000 0.918 34 E HN 0.518 nan 8.360 nan 0.000 0.496 35 G N 2.175 110.974 108.800 -0.001 0.000 2.153 35 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 35 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 35 G C 0.322 175.222 174.900 -0.000 0.000 0.994 35 G CA 0.254 45.354 45.100 -0.001 0.000 0.698 35 G HN 0.278 nan 8.290 nan 0.000 0.521 36 I N 1.800 122.370 120.570 0.000 0.000 2.322 36 I HA 0.213 4.383 4.170 0.000 0.000 0.292 36 I C -1.802 174.315 176.117 0.000 0.000 1.060 36 I CA -2.173 59.127 61.300 0.001 0.000 1.309 36 I CB 1.054 39.056 38.000 0.003 0.000 1.415 36 I HN -0.136 nan 8.210 nan 0.000 0.492 37 P HA -0.013 nan 4.420 nan 0.000 0.263 37 P C -2.033 175.267 177.300 0.000 0.000 1.175 37 P CA -0.669 62.431 63.100 0.000 0.000 0.761 37 P CB 0.127 31.828 31.700 0.001 0.000 0.794 38 P HA -0.173 nan 4.420 nan 0.000 0.216 38 P C 0.754 178.055 177.300 0.001 0.000 1.150 38 P CA 1.420 64.519 63.100 -0.001 0.000 0.837 38 P CB -0.305 31.394 31.700 -0.001 0.000 0.786 39 D N -0.558 119.843 120.400 0.002 0.000 2.403 39 D HA -0.153 4.487 4.640 0.000 0.000 0.260 39 D C 0.770 177.072 176.300 0.004 0.000 1.243 39 D CA 0.581 54.583 54.000 0.004 0.000 0.918 39 D CB -0.509 40.293 40.800 0.004 0.000 0.939 39 D HN 0.239 nan 8.370 nan 0.000 0.507 40 Q N -0.092 119.710 119.800 0.003 0.000 1.858 40 Q HA 0.038 4.378 4.340 0.000 0.000 0.190 40 Q C -0.734 175.268 176.000 0.005 0.000 0.817 40 Q CA -0.154 55.651 55.803 0.004 0.000 0.910 40 Q CB 0.528 29.268 28.738 0.004 0.000 1.248 40 Q HN 0.292 nan 8.270 nan 0.000 0.397 41 Q N 0.245 120.048 119.800 0.004 0.000 2.359 41 Q HA 0.625 4.965 4.340 0.000 0.000 0.275 41 Q C -0.909 175.093 176.000 0.004 0.000 1.082 41 Q CA -0.686 55.119 55.803 0.004 0.000 0.849 41 Q CB 2.252 30.990 28.738 -0.000 0.000 1.377 41 Q HN 0.013 nan 8.270 nan 0.000 0.452 42 R N 1.372 121.876 120.500 0.007 0.000 2.549 42 R HA 0.364 4.704 4.340 0.000 0.000 0.291 42 R C -1.503 174.805 176.300 0.014 0.000 1.164 42 R CA -0.282 55.823 56.100 0.007 0.000 0.973 42 R CB 1.068 31.376 30.300 0.013 0.000 1.210 42 R HN 0.492 nan 8.270 nan 0.000 0.422 43 L N 4.558 125.777 121.223 -0.006 0.000 2.307 43 L HA 0.577 4.917 4.340 0.000 0.000 0.282 43 L C -0.202 176.677 176.870 0.014 0.000 1.051 43 L CA -0.900 53.938 54.840 -0.004 0.000 0.804 43 L CB 1.353 43.378 42.059 -0.056 0.000 1.197 43 L HN 0.400 nan 8.230 nan 0.000 0.431 44 I N 3.546 124.168 120.570 0.087 0.000 2.476 44 I HA 0.277 4.447 4.170 0.000 0.000 0.281 44 I C -0.871 175.385 176.117 0.233 0.000 1.040 44 I CA -0.307 61.075 61.300 0.136 0.000 1.094 44 I CB 1.188 39.286 38.000 0.164 0.000 1.219 44 I HN 0.326 nan 8.210 nan 0.000 0.450 45 F N 5.989 125.940 119.950 0.002 0.000 2.449 45 F HA 0.736 5.263 4.527 -0.000 0.000 0.342 45 F C 0.770 176.605 175.800 0.057 0.000 1.127 45 F CA -0.795 57.214 58.000 0.015 0.000 0.975 45 F CB 1.659 40.650 39.000 -0.015 0.000 1.146 45 F HN 0.728 nan 8.300 nan 0.000 0.444 46 A N 4.067 126.645 122.820 -0.404 0.000 2.800 46 A HA 0.178 4.498 4.320 0.000 0.000 0.292 46 A C 1.408 178.906 177.584 -0.143 0.000 1.474 46 A CA 1.165 52.956 52.037 -0.409 0.000 0.744 46 A CB -2.228 16.354 19.000 -0.696 0.000 1.044 46 A HN 2.687 nan 8.150 nan 0.000 0.489 47 G N -1.236 107.544 108.800 -0.033 0.000 2.225 47 G HA2 -0.174 3.786 3.960 0.000 0.000 0.267 47 G HA3 -0.174 3.786 3.960 0.000 0.000 0.267 47 G C -0.051 174.856 174.900 0.012 0.000 1.024 47 G CA 1.616 46.715 45.100 -0.002 0.000 0.784 47 G HN 2.141 nan 8.290 nan 0.000 0.507 48 K N -1.113 119.305 120.400 0.031 0.000 2.502 48 K HA 0.689 5.009 4.320 0.000 0.000 0.257 48 K C -0.428 176.212 176.600 0.067 0.000 0.938 48 K CA -1.094 55.229 56.287 0.061 0.000 0.819 48 K CB 1.831 34.386 32.500 0.092 0.000 1.333 48 K HN 0.138 nan 8.250 nan 0.000 0.434 49 Q N 1.735 121.572 119.800 0.061 0.000 2.312 49 Q HA 0.348 4.688 4.340 0.000 0.000 0.236 49 Q C -1.042 174.944 176.000 -0.024 0.000 0.965 49 Q CA -0.697 55.118 55.803 0.021 0.000 0.894 49 Q CB 0.837 29.594 28.738 0.032 0.000 1.225 49 Q HN 0.600 nan 8.270 nan 0.000 0.478 50 L N 2.963 124.086 121.223 -0.166 0.000 2.337 50 L HA 0.415 4.755 4.340 0.000 0.000 0.269 50 L C 0.133 176.929 176.870 -0.123 0.000 1.018 50 L CA -0.584 53.986 54.840 -0.451 0.000 0.876 50 L CB 0.920 42.534 42.059 -0.742 0.000 1.236 50 L HN 0.723 nan 8.230 nan 0.000 0.436 51 E N 2.090 122.363 120.200 0.121 0.000 2.468 51 E HA -0.102 4.248 4.350 0.000 0.000 0.263 51 E C -0.028 176.634 176.600 0.103 0.000 1.192 51 E CA -0.011 56.465 56.400 0.127 0.000 1.016 51 E CB 0.905 30.709 29.700 0.173 0.000 0.980 51 E HN 0.566 nan 8.360 nan 0.000 0.467 52 D N 2.324 122.767 120.400 0.072 0.000 2.110 52 D HA -0.076 4.564 4.640 0.000 0.000 0.202 52 D C 1.463 177.804 176.300 0.069 0.000 0.975 52 D CA 1.237 55.270 54.000 0.055 0.000 0.839 52 D CB -0.413 40.408 40.800 0.035 0.000 0.996 52 D HN 0.679 nan 8.370 nan 0.000 0.464 53 G N 1.002 109.842 108.800 0.068 0.000 2.959 53 G HA2 -0.136 3.824 3.960 0.000 0.000 0.203 53 G HA3 -0.136 3.824 3.960 0.000 0.000 0.203 53 G C 0.791 175.736 174.900 0.074 0.000 1.176 53 G CA 0.229 45.364 45.100 0.058 0.000 0.860 53 G HN 0.073 nan 8.290 nan 0.000 0.507 54 R N -1.314 119.260 120.500 0.125 0.000 2.960 54 R HA 0.620 4.960 4.340 0.000 0.000 0.249 54 R C 0.237 176.641 176.300 0.174 0.000 1.192 54 R CA -0.206 55.991 56.100 0.161 0.000 1.035 54 R CB 0.948 31.420 30.300 0.287 0.000 1.234 54 R HN 0.215 nan 8.270 nan 0.000 0.493 55 T N -2.956 111.710 114.554 0.186 0.000 2.619 55 T HA 0.404 4.754 4.350 0.000 0.000 0.244 55 T C 1.216 176.061 174.700 0.242 0.000 0.893 55 T CA -0.779 61.411 62.100 0.150 0.000 1.093 55 T CB 0.296 69.213 68.868 0.082 0.000 1.567 55 T HN 0.375 nan 8.240 nan 0.000 0.549 56 L N 0.654 121.965 121.223 0.148 0.000 2.357 56 L HA 0.157 4.497 4.340 0.000 0.000 0.211 56 L C 2.808 179.772 176.870 0.157 0.000 1.075 56 L CA 0.677 55.608 54.840 0.152 0.000 0.830 56 L CB -0.266 41.815 42.059 0.037 0.000 0.996 56 L HN 0.810 nan 8.230 nan 0.000 0.467 57 S N -1.546 114.212 115.700 0.096 0.000 2.555 57 S HA -0.082 4.388 4.470 0.000 0.000 0.230 57 S C 1.189 175.820 174.600 0.052 0.000 0.978 57 S CA 0.606 58.845 58.200 0.066 0.000 0.934 57 S CB -0.262 62.959 63.200 0.036 0.000 0.766 57 S HN 0.357 nan 8.310 nan 0.000 0.533 58 D N -0.009 120.425 120.400 0.057 0.000 2.333 58 D HA 0.097 4.737 4.640 0.000 0.000 0.208 58 D C 0.345 176.509 176.300 -0.227 0.000 0.984 58 D CA 0.738 54.680 54.000 -0.096 0.000 0.873 58 D CB 0.073 40.781 40.800 -0.154 0.000 0.935 58 D HN 0.553 nan 8.370 nan 0.000 0.521 59 Y N 0.348 120.697 120.300 0.082 0.000 2.500 59 Y HA 0.144 4.694 4.550 0.000 0.000 0.246 59 Y C -0.065 175.957 175.900 0.205 0.000 1.146 59 Y CA -0.501 57.682 58.100 0.139 0.000 1.230 59 Y CB 0.310 38.876 38.460 0.176 0.000 1.214 59 Y HN -0.214 nan 8.280 nan 0.000 0.526 60 N N 1.467 120.320 118.700 0.255 0.000 2.568 60 N HA -0.193 4.547 4.740 0.000 0.000 0.277 60 N C -1.019 174.641 175.510 0.250 0.000 1.200 60 N CA 0.718 53.894 53.050 0.209 0.000 0.702 60 N CB -1.427 37.168 38.487 0.181 0.000 0.889 60 N HN 0.385 nan 8.380 nan 0.000 0.546 61 I N 1.685 122.305 120.570 0.083 0.000 2.388 61 I HA 0.072 4.242 4.170 0.000 0.000 0.281 61 I C 0.984 177.049 176.117 -0.087 0.000 1.046 61 I CA -0.690 60.536 61.300 -0.124 0.000 1.187 61 I CB 0.832 38.669 38.000 -0.271 0.000 1.351 61 I HN 0.083 nan 8.210 nan 0.000 0.472 62 Q N 4.720 124.500 119.800 -0.034 0.000 2.839 62 Q HA -0.032 4.308 4.340 0.000 0.000 0.229 62 Q C 0.165 176.140 176.000 -0.041 0.000 1.140 62 Q CA 0.217 56.015 55.803 -0.008 0.000 1.077 62 Q CB 0.327 29.086 28.738 0.035 0.000 1.335 62 Q HN 0.577 nan 8.270 nan 0.000 0.610 63 K N 0.073 120.463 120.400 -0.018 0.000 2.322 63 K HA 0.170 4.490 4.320 0.000 0.000 0.283 63 K C -0.461 176.139 176.600 0.001 0.000 1.042 63 K CA -0.117 56.152 56.287 -0.030 0.000 0.958 63 K CB 0.651 33.139 32.500 -0.020 0.000 0.984 63 K HN 0.514 nan 8.250 nan 0.000 0.473 64 E N 0.293 120.481 120.200 -0.021 0.000 2.596 64 E HA -0.148 4.202 4.350 0.000 0.000 0.272 64 E C -1.089 175.656 176.600 0.243 0.000 1.039 64 E CA 0.388 56.866 56.400 0.130 0.000 0.804 64 E CB -1.617 28.215 29.700 0.220 0.000 1.373 64 E HN 0.702 nan 8.360 nan 0.000 0.404 65 S N 0.633 116.369 115.700 0.061 0.000 2.525 65 S HA 0.352 4.822 4.470 0.000 0.000 0.278 65 S C 0.259 174.862 174.600 0.005 0.000 1.234 65 S CA -0.500 57.683 58.200 -0.028 0.000 1.058 65 S CB 1.805 64.831 63.200 -0.290 0.000 0.983 65 S HN 0.135 nan 8.310 nan 0.000 0.495 66 T N 3.939 118.495 114.554 0.005 0.000 2.856 66 T HA 0.486 4.836 4.350 0.000 0.000 0.292 66 T C -0.250 174.361 174.700 -0.148 0.000 0.980 66 T CA -0.341 61.747 62.100 -0.020 0.000 1.091 66 T CB 0.100 68.910 68.868 -0.097 0.000 0.936 66 T HN 0.337 nan 8.240 nan 0.000 0.503 67 L N 2.992 124.126 121.223 -0.148 0.000 2.354 67 L HA 0.498 4.838 4.340 0.000 0.000 0.269 67 L C -0.157 176.612 176.870 -0.169 0.000 1.005 67 L CA -1.200 53.553 54.840 -0.145 0.000 0.819 67 L CB 1.597 43.597 42.059 -0.098 0.000 1.311 67 L HN 0.543 nan 8.230 nan 0.000 0.423 68 H N 2.817 121.925 119.070 0.064 0.000 2.517 68 H HA 0.374 4.930 4.556 -0.000 0.000 0.317 68 H C -0.834 174.508 175.328 0.024 0.000 1.080 68 H CA -0.549 55.526 56.048 0.044 0.000 1.301 68 H CB 2.331 32.121 29.762 0.046 0.000 1.425 68 H HN 0.232 nan 8.280 nan 0.000 0.471 69 L N 4.883 126.193 121.223 0.145 0.000 2.287 69 L HA 0.403 4.743 4.340 0.000 0.000 0.287 69 L C -1.049 175.859 176.870 0.063 0.000 1.022 69 L CA -0.435 54.452 54.840 0.077 0.000 0.814 69 L CB 0.997 43.085 42.059 0.050 0.000 1.217 69 L HN 0.276 nan 8.230 nan 0.000 0.420 70 V N 5.431 125.370 119.914 0.043 0.000 2.864 70 V HA 0.523 4.643 4.120 0.000 0.000 0.314 70 V C -0.677 175.427 176.094 0.017 0.000 1.073 70 V CA -0.744 61.571 62.300 0.025 0.000 0.956 70 V CB 2.054 33.887 31.823 0.017 0.000 1.023 70 V HN 0.521 nan 8.190 nan 0.000 0.435 71 L N 3.814 125.044 121.223 0.012 0.000 2.296 71 L HA 0.533 4.873 4.340 0.000 0.000 0.286 71 L C 0.427 177.301 176.870 0.007 0.000 1.023 71 L CA -0.140 54.706 54.840 0.009 0.000 0.812 71 L CB 1.378 43.442 42.059 0.008 0.000 1.223 71 L HN 0.497 nan 8.230 nan 0.000 0.421 72 R N 3.960 124.464 120.500 0.006 0.000 2.308 72 R HA 0.338 4.678 4.340 0.000 0.000 0.325 72 R C -0.500 175.803 176.300 0.005 0.000 1.161 72 R CA -0.840 55.264 56.100 0.005 0.000 1.022 72 R CB 0.130 30.434 30.300 0.006 0.000 1.091 72 R HN 0.311 nan 8.270 nan 0.000 0.497 73 L N 0.000 121.225 121.223 0.004 0.000 2.949 73 L HA 0.000 4.340 4.340 0.000 0.000 0.249 73 L CA 0.000 54.842 54.840 0.003 0.000 0.813 73 L CB 0.000 42.060 42.059 0.003 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502