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 2qho_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 0.000 176.227 176.300 -0.122 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.081 0.000 0.000 1 M CB 0.000 32.553 32.600 -0.078 0.000 0.000 2 Q N 3.150 122.852 119.800 -0.163 0.000 2.256 2 Q HA 0.834 5.174 4.340 -0.001 0.000 0.257 2 Q C -1.479 174.266 176.000 -0.425 0.000 0.936 2 Q CA -0.815 54.823 55.803 -0.275 0.000 0.903 2 Q CB 1.778 30.356 28.738 -0.266 0.000 1.263 2 Q HN 0.768 nan 8.270 nan 0.000 0.440 3 I N -0.752 119.521 120.570 -0.495 0.000 3.002 3 I HA 0.652 4.821 4.170 -0.001 0.000 0.310 3 I C -1.424 174.237 176.117 -0.760 0.000 1.087 3 I CA -1.369 59.588 61.300 -0.572 0.000 1.017 3 I CB 1.866 39.705 38.000 -0.267 0.000 1.226 3 I HN 0.509 nan 8.210 nan 0.000 0.443 4 F N 2.263 122.193 119.950 -0.033 0.000 2.495 4 F HA 0.687 5.214 4.527 -0.001 0.000 0.327 4 F C -0.323 175.436 175.800 -0.068 0.000 1.103 4 F CA -1.068 56.907 58.000 -0.042 0.000 0.949 4 F CB 2.139 41.116 39.000 -0.038 0.000 1.142 4 F HN 0.090 nan 8.300 nan 0.000 0.457 5 V N 3.618 123.591 119.914 0.098 0.000 2.407 5 V HA 0.374 4.493 4.120 -0.001 0.000 0.291 5 V C -0.358 175.739 176.094 0.005 0.000 1.018 5 V CA -1.035 61.271 62.300 0.010 0.000 0.842 5 V CB 1.500 33.323 31.823 -0.001 0.000 0.996 5 V HN 0.532 nan 8.190 nan 0.000 0.426 6 K N 3.225 123.580 120.400 -0.075 0.000 2.211 6 K HA 0.457 4.776 4.320 -0.001 0.000 0.275 6 K C 0.496 177.120 176.600 0.040 0.000 1.024 6 K CA -0.234 56.038 56.287 -0.026 0.000 0.887 6 K CB 1.915 34.382 32.500 -0.055 0.000 1.084 6 K HN 0.910 nan 8.250 nan 0.000 0.463 7 T N -0.625 113.957 114.554 0.048 0.000 2.788 7 T HA 0.156 4.505 4.350 -0.001 0.000 0.287 7 T C 1.678 176.422 174.700 0.075 0.000 1.007 7 T CA -0.660 61.473 62.100 0.055 0.000 1.005 7 T CB 0.566 69.455 68.868 0.036 0.000 1.012 7 T HN 0.499 nan 8.240 nan 0.000 0.530 8 L N 0.996 122.255 121.223 0.060 0.000 2.081 8 L HA -0.103 4.236 4.340 -0.001 0.000 0.212 8 L C 2.614 179.508 176.870 0.041 0.000 1.080 8 L CA 2.140 57.011 54.840 0.052 0.000 0.754 8 L CB -0.735 41.342 42.059 0.030 0.000 0.893 8 L HN 1.065 nan 8.230 nan 0.000 0.433 9 T N -4.213 110.360 114.554 0.033 0.000 3.144 9 T HA 0.249 4.599 4.350 -0.001 0.000 0.249 9 T C 1.211 175.926 174.700 0.026 0.000 1.089 9 T CA 0.351 62.465 62.100 0.024 0.000 0.989 9 T CB 0.385 69.263 68.868 0.016 0.000 0.992 9 T HN 0.514 nan 8.240 nan 0.000 0.540 10 G N 1.590 110.413 108.800 0.039 0.000 2.141 10 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.242 10 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.242 10 G C -0.058 174.854 174.900 0.020 0.000 0.982 10 G CA 0.129 45.250 45.100 0.035 0.000 0.662 10 G HN 0.848 nan 8.290 nan 0.000 0.527 11 K N 1.063 121.475 120.400 0.021 0.000 2.350 11 K HA 0.419 4.738 4.320 -0.001 0.000 0.279 11 K C -0.114 176.497 176.600 0.019 0.000 1.027 11 K CA 0.308 56.605 56.287 0.016 0.000 0.969 11 K CB 0.228 32.739 32.500 0.017 0.000 0.954 11 K HN 0.069 nan 8.250 nan 0.000 0.474 12 T N 5.469 120.034 114.554 0.018 0.000 2.767 12 T HA 0.364 4.713 4.350 -0.001 0.000 0.288 12 T C 0.053 174.790 174.700 0.062 0.000 0.963 12 T CA -0.498 61.625 62.100 0.038 0.000 1.019 12 T CB 0.348 69.227 68.868 0.018 0.000 0.923 12 T HN 0.441 nan 8.240 nan 0.000 0.468 13 I N 3.124 123.739 120.570 0.075 0.000 2.339 13 I HA 0.278 4.447 4.170 -0.001 0.000 0.290 13 I C 0.352 176.528 176.117 0.100 0.000 0.994 13 I CA -0.625 60.714 61.300 0.065 0.000 1.191 13 I CB 1.497 39.517 38.000 0.035 0.000 1.343 13 I HN 0.499 nan 8.210 nan 0.000 0.458 14 T N 7.481 122.091 114.554 0.092 0.000 2.767 14 T HA 0.628 4.977 4.350 -0.001 0.000 0.284 14 T C -0.184 174.497 174.700 -0.030 0.000 0.973 14 T CA -0.423 61.713 62.100 0.060 0.000 0.996 14 T CB 0.855 69.802 68.868 0.133 0.000 0.927 14 T HN 0.281 nan 8.240 nan 0.000 0.456 15 L N 2.257 123.415 121.223 -0.108 0.000 2.370 15 L HA 0.624 4.963 4.340 -0.001 0.000 0.266 15 L C -0.177 176.617 176.870 -0.128 0.000 1.002 15 L CA -1.193 53.590 54.840 -0.096 0.000 0.818 15 L CB 2.184 44.191 42.059 -0.087 0.000 1.325 15 L HN 0.453 nan 8.230 nan 0.000 0.418 16 E N 2.101 122.247 120.200 -0.089 0.000 2.109 16 E HA 0.518 4.867 4.350 -0.001 0.000 0.278 16 E C -1.046 175.508 176.600 -0.076 0.000 0.954 16 E CA -0.437 55.912 56.400 -0.085 0.000 0.779 16 E CB 1.333 30.998 29.700 -0.058 0.000 1.093 16 E HN 0.385 nan 8.360 nan 0.000 0.401 17 V N 0.886 120.748 119.914 -0.086 0.000 3.160 17 V HA 0.725 4.844 4.120 -0.001 0.000 0.310 17 V C -0.731 175.324 176.094 -0.066 0.000 1.181 17 V CA -0.964 61.291 62.300 -0.074 0.000 1.047 17 V CB 2.193 33.962 31.823 -0.089 0.000 1.068 17 V HN 0.475 nan 8.190 nan 0.000 0.441 18 E N 1.159 121.327 120.200 -0.054 0.000 2.244 18 E HA 0.505 4.855 4.350 -0.001 0.000 0.266 18 E C -2.302 174.269 176.600 -0.049 0.000 0.914 18 E CA -2.370 54.002 56.400 -0.047 0.000 0.794 18 E CB 1.876 31.555 29.700 -0.035 0.000 1.210 18 E HN 0.489 nan 8.360 nan 0.000 0.414 19 P HA -0.142 nan 4.420 nan 0.000 0.219 19 P C 0.933 178.212 177.300 -0.035 0.000 1.146 19 P CA 1.390 64.462 63.100 -0.046 0.000 0.808 19 P CB 0.261 31.938 31.700 -0.039 0.000 0.779 20 S N -3.100 112.582 115.700 -0.029 0.000 2.556 20 S HA 0.080 4.549 4.470 -0.001 0.000 0.216 20 S C 0.580 175.169 174.600 -0.018 0.000 0.970 20 S CA -0.390 57.797 58.200 -0.022 0.000 0.912 20 S CB -0.710 62.478 63.200 -0.020 0.000 0.790 20 S HN -0.030 nan 8.310 nan 0.000 0.504 21 D N 4.052 124.439 120.400 -0.023 0.000 2.455 21 D HA 0.164 4.803 4.640 -0.001 0.000 0.241 21 D C 0.733 177.029 176.300 -0.007 0.000 1.138 21 D CA 0.625 54.614 54.000 -0.019 0.000 0.877 21 D CB 1.336 42.118 40.800 -0.029 0.000 1.187 21 D HN 0.505 nan 8.370 nan 0.000 0.451 22 T N -0.429 114.125 114.554 -0.001 0.000 2.868 22 T HA 0.132 4.481 4.350 -0.001 0.000 0.292 22 T C 1.817 176.525 174.700 0.014 0.000 1.028 22 T CA -0.877 61.231 62.100 0.014 0.000 1.059 22 T CB 0.773 69.648 68.868 0.013 0.000 0.991 22 T HN 0.127 nan 8.240 nan 0.000 0.531 23 I N 1.615 122.205 120.570 0.033 0.000 2.286 23 I HA -0.132 4.037 4.170 -0.001 0.000 0.248 23 I C 2.678 178.798 176.117 0.006 0.000 1.115 23 I CA 1.596 62.906 61.300 0.018 0.000 1.392 23 I CB -1.533 36.487 38.000 0.033 0.000 1.065 23 I HN 0.924 nan 8.210 nan 0.000 0.418 24 E N 0.864 121.071 120.200 0.012 0.000 2.110 24 E HA -0.272 4.078 4.350 -0.001 0.000 0.193 24 E C 1.905 178.505 176.600 -0.001 0.000 0.988 24 E CA 1.344 57.748 56.400 0.006 0.000 0.804 24 E CB -0.719 28.986 29.700 0.009 0.000 0.745 24 E HN 0.443 nan 8.360 nan 0.000 0.458 25 N N 1.373 120.071 118.700 -0.003 0.000 2.104 25 N HA -0.144 4.596 4.740 -0.001 0.000 0.190 25 N C 1.964 177.465 175.510 -0.015 0.000 1.024 25 N CA 1.608 54.653 53.050 -0.009 0.000 0.853 25 N CB -0.014 38.467 38.487 -0.010 0.000 1.008 25 N HN 0.152 nan 8.380 nan 0.000 0.424 26 V N 1.470 121.373 119.914 -0.018 0.000 2.379 26 V HA -0.137 3.982 4.120 -0.001 0.000 0.245 26 V C 2.384 178.466 176.094 -0.020 0.000 1.044 26 V CA 1.359 63.644 62.300 -0.026 0.000 1.036 26 V CB -0.366 31.436 31.823 -0.036 0.000 0.664 26 V HN 0.301 nan 8.190 nan 0.000 0.453 27 K N 0.408 120.800 120.400 -0.013 0.000 2.103 27 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 27 K C 2.305 178.901 176.600 -0.007 0.000 1.048 27 K CA 1.487 57.769 56.287 -0.008 0.000 0.930 27 K CB -0.402 32.095 32.500 -0.004 0.000 0.716 27 K HN 0.481 nan 8.250 nan 0.000 0.444 28 A N 1.902 124.718 122.820 -0.007 0.000 1.902 28 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 28 A C 1.893 179.472 177.584 -0.008 0.000 1.181 28 A CA 1.494 53.527 52.037 -0.006 0.000 0.623 28 A CB -0.283 18.713 19.000 -0.006 0.000 0.818 28 A HN 0.196 nan 8.150 nan 0.000 0.443 29 K N -0.515 119.878 120.400 -0.013 0.000 2.103 29 K HA -0.079 4.240 4.320 -0.001 0.000 0.207 29 K C 1.751 178.344 176.600 -0.012 0.000 1.048 29 K CA 1.521 57.799 56.287 -0.015 0.000 0.930 29 K CB -0.364 32.122 32.500 -0.024 0.000 0.716 29 K HN 0.550 nan 8.250 nan 0.000 0.444 30 I N 0.993 121.557 120.570 -0.010 0.000 2.252 30 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 30 I C 2.776 178.892 176.117 -0.002 0.000 1.102 30 I CA 1.150 62.447 61.300 -0.005 0.000 1.385 30 I CB -0.210 37.788 38.000 -0.003 0.000 1.064 30 I HN 0.267 nan 8.210 nan 0.000 0.414 31 Q N 0.889 120.688 119.800 -0.002 0.000 2.096 31 Q HA -0.268 4.072 4.340 -0.001 0.000 0.204 31 Q C 1.700 177.700 176.000 -0.001 0.000 0.982 31 Q CA 2.061 57.864 55.803 -0.001 0.000 0.850 31 Q CB 0.031 28.769 28.738 -0.001 0.000 0.901 31 Q HN 0.471 nan 8.270 nan 0.000 0.422 32 D N 0.207 120.605 120.400 -0.003 0.000 2.123 32 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 32 D C 1.685 177.984 176.300 -0.001 0.000 0.992 32 D CA 1.366 55.364 54.000 -0.003 0.000 0.833 32 D CB -0.046 40.751 40.800 -0.005 0.000 0.954 32 D HN 0.289 nan 8.370 nan 0.000 0.455 33 K N -0.083 120.316 120.400 -0.001 0.000 2.076 33 K HA -0.002 4.318 4.320 -0.001 0.000 0.204 33 K C 1.586 178.188 176.600 0.004 0.000 1.051 33 K CA 0.738 57.026 56.287 0.002 0.000 0.949 33 K CB 0.328 32.830 32.500 0.003 0.000 0.726 33 K HN -0.002 nan 8.250 nan 0.000 0.443 34 E N -1.044 119.158 120.200 0.004 0.000 2.511 34 E HA 0.091 4.440 4.350 -0.001 0.000 0.209 34 E C 0.751 177.354 176.600 0.005 0.000 0.986 34 E CA 0.442 56.846 56.400 0.006 0.000 0.974 34 E CB 1.406 31.111 29.700 0.008 0.000 1.030 34 E HN 0.412 nan 8.360 nan 0.000 0.490 35 G N 2.262 111.065 108.800 0.004 0.000 2.153 35 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.252 35 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.252 35 G C 0.302 175.204 174.900 0.004 0.000 0.994 35 G CA 0.373 45.475 45.100 0.003 0.000 0.698 35 G HN 0.262 nan 8.290 nan 0.000 0.521 36 I N 2.465 123.038 120.570 0.004 0.000 2.325 36 I HA 0.279 4.448 4.170 -0.001 0.000 0.291 36 I C -1.658 174.461 176.117 0.004 0.000 1.019 36 I CA -2.426 58.877 61.300 0.005 0.000 1.302 36 I CB 1.238 39.242 38.000 0.007 0.000 1.401 36 I HN -0.115 nan 8.210 nan 0.000 0.485 37 P HA 0.090 nan 4.420 nan 0.000 0.268 37 P C -2.230 175.072 177.300 0.004 0.000 1.204 37 P CA -1.319 61.783 63.100 0.003 0.000 0.768 37 P CB 0.146 31.848 31.700 0.003 0.000 0.842 38 P HA -0.217 nan 4.420 nan 0.000 0.216 38 P C 0.963 178.266 177.300 0.005 0.000 1.150 38 P CA 1.688 64.790 63.100 0.003 0.000 0.843 38 P CB -0.260 31.442 31.700 0.002 0.000 0.787 39 D N -1.383 119.020 120.400 0.005 0.000 2.350 39 D HA -0.164 4.476 4.640 -0.001 0.000 0.216 39 D C 1.351 177.654 176.300 0.006 0.000 0.968 39 D CA 1.010 55.014 54.000 0.006 0.000 0.894 39 D CB -0.905 39.898 40.800 0.005 0.000 0.909 39 D HN 0.179 nan 8.370 nan 0.000 0.520 40 Q N -0.281 119.522 119.800 0.006 0.000 2.282 40 Q HA 0.166 4.506 4.340 -0.001 0.000 0.206 40 Q C 0.033 176.037 176.000 0.008 0.000 0.878 40 Q CA 0.119 55.926 55.803 0.007 0.000 0.944 40 Q CB 0.582 29.324 28.738 0.006 0.000 1.100 40 Q HN 0.537 nan 8.270 nan 0.000 0.509 41 Q N 0.810 120.614 119.800 0.007 0.000 2.271 41 Q HA 0.418 4.758 4.340 -0.001 0.000 0.258 41 Q C -0.514 175.491 176.000 0.008 0.000 0.936 41 Q CA -0.195 55.613 55.803 0.008 0.000 0.909 41 Q CB 1.572 30.314 28.738 0.006 0.000 1.253 41 Q HN -0.059 nan 8.270 nan 0.000 0.440 42 R N 2.482 122.989 120.500 0.011 0.000 2.343 42 R HA 0.445 4.784 4.340 -0.001 0.000 0.320 42 R C -0.777 175.531 176.300 0.013 0.000 0.956 42 R CA -0.459 55.647 56.100 0.009 0.000 0.836 42 R CB 1.053 31.359 30.300 0.011 0.000 1.151 42 R HN 0.426 nan 8.270 nan 0.000 0.450 43 L N 4.824 126.047 121.223 0.001 0.000 2.307 43 L HA 0.513 4.852 4.340 -0.001 0.000 0.282 43 L C -0.472 176.399 176.870 0.002 0.000 1.051 43 L CA -0.845 53.998 54.840 0.004 0.000 0.804 43 L CB 1.209 43.256 42.059 -0.021 0.000 1.197 43 L HN 0.429 nan 8.230 nan 0.000 0.431 44 I N 3.055 123.663 120.570 0.064 0.000 2.545 44 I HA 0.415 4.584 4.170 -0.001 0.000 0.292 44 I C -0.868 175.369 176.117 0.200 0.000 1.040 44 I CA -0.179 61.170 61.300 0.081 0.000 1.068 44 I CB 2.031 40.073 38.000 0.071 0.000 1.251 44 I HN 0.251 nan 8.210 nan 0.000 0.424 45 F N 5.794 125.724 119.950 -0.033 0.000 2.539 45 F HA 0.680 5.206 4.527 -0.001 0.000 0.318 45 F C 0.717 176.537 175.800 0.033 0.000 1.135 45 F CA -0.725 57.285 58.000 0.017 0.000 0.915 45 F CB 1.787 40.758 39.000 -0.050 0.000 1.176 45 F HN 0.716 nan 8.300 nan 0.000 0.440 46 A N 3.932 126.355 122.820 -0.662 0.000 2.665 46 A HA 0.109 4.429 4.320 -0.001 0.000 0.301 46 A C 1.636 179.100 177.584 -0.199 0.000 1.509 46 A CA 1.735 53.484 52.037 -0.480 0.000 0.789 46 A CB -2.120 16.520 19.000 -0.600 0.000 1.024 46 A HN 2.674 nan 8.150 nan 0.000 0.460 47 G N -2.698 106.025 108.800 -0.129 0.000 2.195 47 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.246 47 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.246 47 G C 0.038 174.916 174.900 -0.036 0.000 0.984 47 G CA 0.941 45.992 45.100 -0.083 0.000 0.633 47 G HN 1.159 nan 8.290 nan 0.000 0.525 48 K N 1.339 121.732 120.400 -0.013 0.000 2.274 48 K HA 0.594 4.914 4.320 -0.001 0.000 0.262 48 K C 0.481 177.070 176.600 -0.018 0.000 0.961 48 K CA -0.441 55.856 56.287 0.018 0.000 0.833 48 K CB 1.070 33.621 32.500 0.084 0.000 1.102 48 K HN 0.403 nan 8.250 nan 0.000 0.436 49 Q N 2.390 122.182 119.800 -0.014 0.000 2.364 49 Q HA 0.184 4.524 4.340 -0.001 0.000 0.267 49 Q C -0.339 175.591 176.000 -0.117 0.000 0.999 49 Q CA 0.040 55.818 55.803 -0.042 0.000 0.886 49 Q CB 0.658 29.392 28.738 -0.006 0.000 1.243 49 Q HN 0.362 nan 8.270 nan 0.000 0.415 50 L N 2.604 123.712 121.223 -0.193 0.000 2.275 50 L HA 0.304 4.643 4.340 -0.001 0.000 0.288 50 L C 0.144 176.985 176.870 -0.049 0.000 1.046 50 L CA -0.359 54.276 54.840 -0.343 0.000 0.805 50 L CB 0.909 42.726 42.059 -0.403 0.000 1.193 50 L HN 0.532 nan 8.230 nan 0.000 0.426 51 E N 1.800 122.081 120.200 0.135 0.000 2.283 51 E HA 0.028 4.377 4.350 -0.001 0.000 0.278 51 E C -0.128 176.539 176.600 0.111 0.000 1.027 51 E CA -0.655 55.826 56.400 0.134 0.000 0.843 51 E CB 1.538 31.336 29.700 0.163 0.000 1.062 51 E HN 0.487 nan 8.360 nan 0.000 0.401 52 D N 2.817 123.255 120.400 0.063 0.000 2.133 52 D HA -0.150 4.490 4.640 -0.001 0.000 0.195 52 D C 1.780 178.109 176.300 0.048 0.000 0.997 52 D CA 1.450 55.476 54.000 0.044 0.000 0.840 52 D CB -0.161 40.656 40.800 0.028 0.000 0.947 52 D HN 0.705 nan 8.370 nan 0.000 0.452 53 G N -0.126 108.703 108.800 0.049 0.000 2.712 53 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.212 53 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.212 53 G C 0.891 175.816 174.900 0.041 0.000 1.142 53 G CA -0.094 45.028 45.100 0.036 0.000 0.789 53 G HN 0.150 nan 8.290 nan 0.000 0.535 54 R N 0.015 120.559 120.500 0.074 0.000 2.541 54 R HA 0.489 4.828 4.340 -0.001 0.000 0.263 54 R C 0.396 176.749 176.300 0.088 0.000 1.112 54 R CA 0.002 56.142 56.100 0.067 0.000 1.170 54 R CB 0.487 30.838 30.300 0.086 0.000 1.167 54 R HN 0.215 nan 8.270 nan 0.000 0.582 55 T N -2.492 112.093 114.554 0.052 0.000 2.948 55 T HA 0.288 4.637 4.350 -0.001 0.000 0.285 55 T C 1.505 176.267 174.700 0.102 0.000 1.019 55 T CA -0.932 61.197 62.100 0.049 0.000 1.013 55 T CB 0.781 69.650 68.868 0.002 0.000 1.117 55 T HN 0.415 nan 8.240 nan 0.000 0.533 56 L N 0.968 122.220 121.223 0.049 0.000 2.079 56 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 56 L C 3.114 179.990 176.870 0.009 0.000 1.081 56 L CA 1.804 56.656 54.840 0.020 0.000 0.752 56 L CB -0.724 41.297 42.059 -0.064 0.000 0.896 56 L HN 0.951 nan 8.230 nan 0.000 0.433 57 S N -1.484 114.206 115.700 -0.017 0.000 2.406 57 S HA -0.155 4.314 4.470 -0.001 0.000 0.228 57 S C 1.519 176.090 174.600 -0.049 0.000 1.020 57 S CA 0.855 59.035 58.200 -0.034 0.000 0.965 57 S CB -0.341 62.838 63.200 -0.036 0.000 0.798 57 S HN 0.331 nan 8.310 nan 0.000 0.488 58 D N 1.128 121.474 120.400 -0.091 0.000 2.203 58 D HA -0.126 4.513 4.640 -0.001 0.000 0.199 58 D C 0.580 176.649 176.300 -0.385 0.000 0.997 58 D CA 1.279 55.127 54.000 -0.254 0.000 0.863 58 D CB -0.355 40.228 40.800 -0.361 0.000 0.928 58 D HN 0.675 nan 8.370 nan 0.000 0.458 59 Y N -0.238 120.051 120.300 -0.020 0.000 2.607 59 Y HA 0.194 4.744 4.550 -0.001 0.000 0.266 59 Y C 0.716 176.626 175.900 0.016 0.000 1.178 59 Y CA -0.404 57.710 58.100 0.023 0.000 1.226 59 Y CB -0.412 38.065 38.460 0.029 0.000 1.144 59 Y HN -0.093 nan 8.280 nan 0.000 0.528 60 N N 1.092 119.835 118.700 0.072 0.000 2.725 60 N HA -0.239 4.501 4.740 -0.001 0.000 0.249 60 N C -0.689 174.801 175.510 -0.033 0.000 1.103 60 N CA -0.040 53.042 53.050 0.054 0.000 0.707 60 N CB -0.783 37.780 38.487 0.128 0.000 1.043 60 N HN 0.344 nan 8.380 nan 0.000 0.553 61 I N 1.941 122.375 120.570 -0.227 0.000 2.379 61 I HA 0.035 4.204 4.170 -0.001 0.000 0.290 61 I C 0.982 176.978 176.117 -0.203 0.000 1.063 61 I CA 0.102 61.120 61.300 -0.470 0.000 1.351 61 I CB 0.912 38.544 38.000 -0.614 0.000 1.410 61 I HN 0.200 nan 8.210 nan 0.000 0.505 62 Q N 6.285 126.010 119.800 -0.124 0.000 3.105 62 Q HA 0.464 4.804 4.340 -0.001 0.000 0.280 62 Q C -0.800 175.167 176.000 -0.055 0.000 1.042 62 Q CA -1.329 54.437 55.803 -0.062 0.000 0.857 62 Q CB 0.813 29.543 28.738 -0.012 0.000 1.468 62 Q HN 0.476 nan 8.270 nan 0.000 0.494 63 K N 0.520 120.898 120.400 -0.036 0.000 2.448 63 K HA 0.004 4.324 4.320 -0.001 0.000 0.278 63 K C -0.549 176.043 176.600 -0.013 0.000 1.009 63 K CA 0.056 56.315 56.287 -0.048 0.000 0.995 63 K CB 0.433 32.913 32.500 -0.034 0.000 0.917 63 K HN 0.624 nan 8.250 nan 0.000 0.481 64 E N -0.635 119.528 120.200 -0.062 0.000 3.496 64 E HA -0.178 4.171 4.350 -0.001 0.000 0.300 64 E C -0.750 175.960 176.600 0.182 0.000 0.877 64 E CA 1.101 57.533 56.400 0.054 0.000 1.050 64 E CB -2.227 27.603 29.700 0.218 0.000 1.532 64 E HN 0.729 nan 8.360 nan 0.000 0.447 65 S N 0.595 116.343 115.700 0.080 0.000 2.573 65 S HA 0.243 4.712 4.470 -0.001 0.000 0.277 65 S C 0.508 175.243 174.600 0.227 0.000 1.346 65 S CA 0.354 58.659 58.200 0.176 0.000 1.034 65 S CB 0.886 64.119 63.200 0.056 0.000 0.879 65 S HN 0.178 nan 8.310 nan 0.000 0.528 66 T N 3.231 117.970 114.554 0.308 0.000 2.779 66 T HA 0.534 4.883 4.350 -0.001 0.000 0.280 66 T C -0.661 174.135 174.700 0.161 0.000 0.987 66 T CA -0.526 61.693 62.100 0.198 0.000 0.966 66 T CB 0.578 69.512 68.868 0.111 0.000 0.933 66 T HN 0.154 nan 8.240 nan 0.000 0.442 67 L N 2.888 124.122 121.223 0.019 0.000 2.332 67 L HA 0.533 4.872 4.340 -0.001 0.000 0.269 67 L C 0.297 176.996 176.870 -0.285 0.000 1.016 67 L CA -0.733 54.128 54.840 0.034 0.000 0.809 67 L CB 1.005 43.088 42.059 0.039 0.000 1.280 67 L HN 0.612 nan 8.230 nan 0.000 0.447 68 H N 1.369 120.489 119.070 0.085 0.000 2.495 68 H HA 0.486 5.041 4.556 -0.001 0.000 0.348 68 H C -1.175 174.171 175.328 0.030 0.000 1.113 68 H CA -0.804 55.272 56.048 0.048 0.000 1.195 68 H CB 2.560 32.338 29.762 0.028 0.000 1.521 68 H HN 0.283 nan 8.280 nan 0.000 0.509 69 L N 3.678 124.968 121.223 0.112 0.000 2.287 69 L HA 0.381 4.721 4.340 -0.001 0.000 0.287 69 L C -1.134 175.775 176.870 0.065 0.000 1.022 69 L CA -0.509 54.370 54.840 0.066 0.000 0.814 69 L CB 1.106 43.188 42.059 0.038 0.000 1.217 69 L HN 0.324 nan 8.230 nan 0.000 0.420 70 V N 6.030 125.972 119.914 0.047 0.000 2.531 70 V HA 0.389 4.509 4.120 -0.001 0.000 0.301 70 V C -0.353 175.754 176.094 0.022 0.000 1.034 70 V CA -0.786 61.534 62.300 0.033 0.000 0.865 70 V CB 1.707 33.546 31.823 0.027 0.000 0.995 70 V HN 0.518 nan 8.190 nan 0.000 0.424 71 L N 5.316 126.550 121.223 0.018 0.000 2.410 71 L HA 0.348 4.687 4.340 -0.001 0.000 0.273 71 L C 0.988 177.864 176.870 0.010 0.000 1.152 71 L CA 0.467 55.315 54.840 0.013 0.000 0.855 71 L CB 0.036 42.102 42.059 0.012 0.000 1.129 71 L HN 0.575 nan 8.230 nan 0.000 0.463 72 R N 2.898 123.403 120.500 0.009 0.000 2.784 72 R HA 0.189 4.528 4.340 -0.001 0.000 0.266 72 R C -0.417 175.887 176.300 0.006 0.000 1.044 72 R CA -0.602 55.502 56.100 0.007 0.000 1.151 72 R CB 0.210 30.514 30.300 0.007 0.000 1.037 72 R HN 0.451 nan 8.270 nan 0.000 0.478 73 L N 2.942 124.169 121.223 0.005 0.000 2.500 73 L HA 0.081 4.420 4.340 -0.001 0.000 0.272 73 L C 0.754 177.626 176.870 0.004 0.000 1.149 73 L CA -0.172 54.670 54.840 0.004 0.000 0.897 73 L CB -0.101 41.960 42.059 0.004 0.000 1.178 73 L HN 0.336 nan 8.230 nan 0.000 0.473 74 R N 2.859 123.361 120.500 0.004 0.000 2.489 74 R HA 0.297 4.637 4.340 -0.001 0.000 0.287 74 R C 0.262 176.564 176.300 0.004 0.000 1.053 74 R CA 0.325 56.427 56.100 0.004 0.000 1.036 74 R CB 0.733 31.035 30.300 0.004 0.000 0.966 74 R HN 0.664 nan 8.270 nan 0.000 0.432 75 G N 1.347 110.149 108.800 0.004 0.000 2.671 75 G HA2 0.588 4.547 3.960 -0.001 0.000 0.275 75 G HA3 0.588 4.547 3.960 -0.001 0.000 0.275 75 G C -0.210 174.692 174.900 0.003 0.000 1.368 75 G CA -0.428 44.674 45.100 0.004 0.000 1.044 75 G HN 0.909 nan 8.290 nan 0.000 0.543 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 76 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925