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 3nis_1_A DATA FIRST_RESID 113 DATA SEQUENCE GSVHKHTGRN CGRKFKIGEP LYRCHECGCD DTCVLCIHCF NPKDHVNHHV DATA SEQUENCE CTDICTEFTS GICDCGDEEA WNSPLHCKAE EQ 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 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 113 G C 0.000 174.881 174.900 -0.032 0.000 0.946 113 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 114 S N -1.463 114.211 115.700 -0.043 0.000 2.616 114 S HA 0.818 5.289 4.470 0.002 0.000 0.277 114 S C 0.000 174.549 174.600 -0.086 0.000 1.234 114 S CA -0.068 58.103 58.200 -0.049 0.000 1.028 114 S CB 1.493 64.674 63.200 -0.031 0.000 0.988 114 S HN 1.954 nan 8.310 nan 0.000 0.522 115 V N -0.158 119.719 119.914 -0.062 0.000 2.808 115 V HA 0.611 4.732 4.120 0.002 0.000 0.308 115 V C -1.123 174.971 176.094 -0.001 0.000 1.099 115 V CA -0.679 61.584 62.300 -0.061 0.000 0.920 115 V CB 1.697 33.485 31.823 -0.057 0.000 1.014 115 V HN 1.096 nan 8.190 nan 0.000 0.425 116 H N 2.931 121.973 119.070 -0.046 0.000 3.078 116 H HA 0.487 5.045 4.556 0.004 0.000 0.319 116 H C -0.761 174.590 175.328 0.039 0.000 0.995 116 H CA -0.517 55.535 56.048 0.006 0.000 1.417 116 H CB 1.772 31.554 29.762 0.034 0.000 1.598 116 H HN 0.834 nan 8.280 nan 0.000 0.515 117 K N 2.364 122.806 120.400 0.070 0.000 2.154 117 K HA 0.102 4.423 4.320 0.002 0.000 0.264 117 K C 0.274 176.959 176.600 0.142 0.000 1.008 117 K CA -0.567 55.738 56.287 0.031 0.000 0.937 117 K CB 0.734 33.187 32.500 -0.079 0.000 1.002 117 K HN 0.670 nan 8.250 nan 0.000 0.469 118 H N -1.981 117.149 119.070 0.100 0.000 2.481 118 H HA 0.189 4.747 4.556 0.003 0.000 0.273 118 H C -0.809 174.550 175.328 0.051 0.000 1.145 118 H CA -0.727 55.373 56.048 0.087 0.000 0.964 118 H CB -0.422 29.384 29.762 0.073 0.000 1.722 118 H HN 0.281 nan 8.280 nan 0.000 0.573 119 T N 0.858 115.359 114.554 -0.088 0.000 2.905 119 T HA 0.266 4.616 4.350 0.002 0.000 0.299 119 T C 1.558 176.269 174.700 0.017 0.000 1.024 119 T CA 1.225 63.281 62.100 -0.072 0.000 1.151 119 T CB 0.352 69.183 68.868 -0.062 0.000 0.987 119 T HN 0.986 nan 8.240 nan 0.000 0.535 120 G N 2.815 111.631 108.800 0.027 0.000 2.176 120 G HA2 -0.255 3.706 3.960 0.002 0.000 0.253 120 G HA3 -0.255 3.706 3.960 0.002 0.000 0.253 120 G C 0.092 175.038 174.900 0.077 0.000 0.979 120 G CA 0.365 45.492 45.100 0.045 0.000 0.641 120 G HN 1.067 nan 8.290 nan 0.000 0.530 121 R N -0.942 119.640 120.500 0.137 0.000 2.781 121 R HA 0.621 4.962 4.340 0.002 0.000 0.268 121 R C -0.075 176.362 176.300 0.227 0.000 1.047 121 R CA -0.564 55.623 56.100 0.144 0.000 0.925 121 R CB 0.123 30.487 30.300 0.107 0.000 1.246 121 R HN 0.227 nan 8.270 nan 0.000 0.456 122 N N -0.082 118.674 118.700 0.093 0.000 2.424 122 N HA -0.000 4.741 4.740 0.002 0.000 0.257 122 N C 0.382 175.697 175.510 -0.325 0.000 1.250 122 N CA -0.323 52.711 53.050 -0.027 0.000 0.946 122 N CB 1.319 39.797 38.487 -0.014 0.000 1.175 122 N HN 0.717 nan 8.380 nan 0.000 0.477 123 C N 0.540 119.437 119.300 -0.673 0.000 2.610 123 C HA 0.195 4.656 4.460 0.002 0.000 0.285 123 C C 1.962 176.777 174.990 -0.292 0.000 1.267 123 C CA 1.987 60.567 59.018 -0.731 0.000 1.716 123 C CB -1.878 25.503 27.740 -0.598 0.000 2.117 123 C HN 0.976 nan 8.230 nan 0.000 0.481 124 G N 0.861 109.538 108.800 -0.204 0.000 2.166 124 G HA2 -0.311 3.650 3.960 0.002 0.000 0.260 124 G HA3 -0.311 3.650 3.960 0.002 0.000 0.260 124 G C 0.379 175.174 174.900 -0.175 0.000 0.986 124 G CA 0.686 45.702 45.100 -0.140 0.000 0.683 124 G HN 0.971 nan 8.290 nan 0.000 0.527 125 R N 0.629 120.981 120.500 -0.246 0.000 2.522 125 R HA 0.314 4.655 4.340 0.002 0.000 0.284 125 R C 0.676 176.741 176.300 -0.392 0.000 1.032 125 R CA -0.081 55.844 56.100 -0.292 0.000 1.049 125 R CB 0.280 30.376 30.300 -0.339 0.000 0.956 125 R HN 0.278 nan 8.270 nan 0.000 0.422 126 K N 4.330 124.574 120.400 -0.259 0.000 2.368 126 K HA 0.055 4.376 4.320 0.002 0.000 0.282 126 K C -0.771 175.690 176.600 -0.232 0.000 1.035 126 K CA -0.254 55.917 56.287 -0.194 0.000 0.973 126 K CB 0.434 32.889 32.500 -0.076 0.000 0.957 126 K HN 0.327 nan 8.250 nan 0.000 0.474 127 F N 3.243 123.158 119.950 -0.059 0.000 2.506 127 F HA 0.084 4.611 4.527 -0.000 0.000 0.351 127 F C 0.957 176.718 175.800 -0.066 0.000 1.136 127 F CA 0.258 58.218 58.000 -0.067 0.000 1.298 127 F CB 0.544 39.505 39.000 -0.065 0.000 1.145 127 F HN 0.288 nan 8.300 nan 0.000 0.593 128 K N 3.088 123.564 120.400 0.128 0.000 2.098 128 K HA 0.394 4.715 4.320 0.002 0.000 0.258 128 K C -0.447 176.179 176.600 0.043 0.000 0.973 128 K CA -0.993 55.327 56.287 0.056 0.000 0.898 128 K CB 1.202 33.722 32.500 0.033 0.000 1.057 128 K HN 0.313 nan 8.250 nan 0.000 0.447 129 I N 2.055 122.629 120.570 0.006 0.000 2.826 129 I HA -0.136 4.035 4.170 0.002 0.000 0.295 129 I C 1.524 177.627 176.117 -0.023 0.000 1.213 129 I CA 1.444 62.728 61.300 -0.026 0.000 1.436 129 I CB -0.521 37.462 38.000 -0.029 0.000 1.348 129 I HN 1.104 nan 8.210 nan 0.000 0.570 130 G N 5.237 114.006 108.800 -0.051 0.000 2.241 130 G HA2 -0.227 3.734 3.960 0.002 0.000 0.244 130 G HA3 -0.227 3.734 3.960 0.002 0.000 0.244 130 G C 0.339 175.213 174.900 -0.043 0.000 0.998 130 G CA -0.231 44.842 45.100 -0.045 0.000 0.621 130 G HN 0.622 nan 8.290 nan 0.000 0.519 131 E N 2.330 122.518 120.200 -0.020 0.000 2.366 131 E HA 0.345 4.696 4.350 0.002 0.000 0.266 131 E C -2.141 174.408 176.600 -0.086 0.000 1.051 131 E CA -1.436 54.970 56.400 0.009 0.000 0.884 131 E CB 1.179 30.952 29.700 0.122 0.000 1.006 131 E HN 0.248 nan 8.360 nan 0.000 0.417 132 P HA 0.108 nan 4.420 nan 0.000 0.275 132 P C -0.961 176.129 177.300 -0.350 0.000 1.227 132 P CA -0.234 62.664 63.100 -0.338 0.000 0.781 132 P CB 0.619 31.975 31.700 -0.573 0.000 0.906 133 L N 4.014 124.919 121.223 -0.530 0.000 2.276 133 L HA 0.351 4.691 4.340 0.002 0.000 0.286 133 L C 0.045 176.715 176.870 -0.333 0.000 1.024 133 L CA -0.494 54.015 54.840 -0.552 0.000 0.826 133 L CB 0.128 41.714 42.059 -0.788 0.000 1.211 133 L HN 0.281 nan 8.230 nan 0.000 0.422 134 Y N 3.362 123.598 120.300 -0.107 0.000 2.316 134 Y HA 0.560 5.110 4.550 0.001 0.000 0.331 134 Y C 0.643 176.559 175.900 0.027 0.000 1.083 134 Y CA -0.400 57.603 58.100 -0.162 0.000 1.206 134 Y CB 0.825 39.044 38.460 -0.403 0.000 1.195 134 Y HN 0.535 nan 8.280 nan 0.000 0.497 135 R N 1.912 122.506 120.500 0.157 0.000 2.807 135 R HA 0.845 5.186 4.340 0.002 0.000 0.276 135 R C -1.785 174.654 176.300 0.231 0.000 0.979 135 R CA -0.823 55.413 56.100 0.227 0.000 0.928 135 R CB 1.579 31.962 30.300 0.138 0.000 1.191 135 R HN 0.697 nan 8.270 nan 0.000 0.471 136 C N 2.465 121.946 119.300 0.301 0.000 2.397 136 C HA 0.314 4.775 4.460 0.002 0.000 0.325 136 C C 1.273 176.440 174.990 0.295 0.000 1.201 136 C CA -0.487 58.708 59.018 0.296 0.000 1.377 136 C CB 0.354 28.251 27.740 0.262 0.000 2.038 136 C HN 1.148 nan 8.230 nan 0.000 0.457 137 H N 2.553 121.733 119.070 0.183 0.000 2.352 137 H HA -0.107 4.450 4.556 0.001 0.000 0.299 137 H C 1.570 176.949 175.328 0.085 0.000 1.097 137 H CA 2.939 59.054 56.048 0.111 0.000 1.311 137 H CB 0.462 30.269 29.762 0.076 0.000 1.377 137 H HN 0.834 nan 8.280 nan 0.000 0.504 138 E N -0.953 119.257 120.200 0.016 0.000 2.072 138 E HA -0.058 4.292 4.350 0.002 0.000 0.190 138 E C 2.411 178.992 176.600 -0.031 0.000 0.982 138 E CA 1.323 57.636 56.400 -0.145 0.000 0.803 138 E CB -0.186 29.258 29.700 -0.426 0.000 0.755 138 E HN 0.470 nan 8.360 nan 0.000 0.453 139 C N 0.062 119.468 119.300 0.176 0.000 2.507 139 C HA 0.280 4.741 4.460 0.002 0.000 0.280 139 C C 1.540 176.810 174.990 0.467 0.000 1.345 139 C CA 0.022 59.259 59.018 0.365 0.000 1.736 139 C CB -0.834 27.234 27.740 0.546 0.000 2.060 139 C HN 0.380 nan 8.230 nan 0.000 0.498 140 G N -0.570 108.461 108.800 0.386 0.000 2.398 140 G HA2 0.231 4.192 3.960 0.002 0.000 0.246 140 G HA3 0.231 4.192 3.960 0.002 0.000 0.246 140 G C 0.955 175.806 174.900 -0.082 0.000 1.289 140 G CA 0.127 45.269 45.100 0.070 0.000 0.869 140 G HN 0.503 nan 8.290 nan 0.000 0.543 141 C N 2.084 121.252 119.300 -0.221 0.000 2.401 141 C HA 0.031 4.492 4.460 0.002 0.000 0.276 141 C C 1.021 175.933 174.990 -0.130 0.000 1.233 141 C CA 1.702 60.624 59.018 -0.160 0.000 1.753 141 C CB -1.145 26.477 27.740 -0.198 0.000 2.029 141 C HN 0.921 nan 8.230 nan 0.000 0.478 142 D N -2.365 117.946 120.400 -0.149 0.000 2.759 142 D HA 0.258 4.899 4.640 0.002 0.000 0.321 142 D C -0.226 176.032 176.300 -0.070 0.000 1.267 142 D CA -0.439 53.507 54.000 -0.090 0.000 0.933 142 D CB -0.117 40.638 40.800 -0.076 0.000 1.431 142 D HN -0.130 nan 8.370 nan 0.000 0.504 143 D N -1.041 119.342 120.400 -0.028 0.000 2.371 143 D HA -0.006 4.635 4.640 0.002 0.000 0.221 143 D C 1.541 177.832 176.300 -0.015 0.000 0.986 143 D CA 1.485 55.485 54.000 0.000 0.000 0.899 143 D CB -0.218 40.594 40.800 0.019 0.000 0.902 143 D HN 0.568 nan 8.370 nan 0.000 0.530 144 T N -2.632 111.896 114.554 -0.043 0.000 3.100 144 T HA 0.006 4.357 4.350 0.002 0.000 0.253 144 T C 1.027 175.695 174.700 -0.053 0.000 1.118 144 T CA -0.221 61.855 62.100 -0.040 0.000 1.058 144 T CB -0.521 68.322 68.868 -0.042 0.000 0.953 144 T HN -0.028 nan 8.240 nan 0.000 0.515 145 C N 3.625 122.852 119.300 -0.120 0.000 2.464 145 C HA 0.723 5.184 4.460 0.002 0.000 0.370 145 C C 0.581 175.596 174.990 0.041 0.000 1.267 145 C CA -1.224 57.648 59.018 -0.243 0.000 1.781 145 C CB -0.948 26.367 27.740 -0.708 0.000 2.431 145 C HN 0.580 nan 8.230 nan 0.000 0.556 146 V N 2.959 123.023 119.914 0.249 0.000 3.078 146 V HA 0.819 4.940 4.120 0.002 0.000 0.311 146 V C -0.915 175.558 176.094 0.631 0.000 1.138 146 V CA -0.850 61.710 62.300 0.432 0.000 1.007 146 V CB 1.807 33.784 31.823 0.257 0.000 1.045 146 V HN 0.685 nan 8.190 nan 0.000 0.432 147 L N 2.299 123.880 121.223 0.597 0.000 2.401 147 L HA 0.747 5.088 4.340 0.002 0.000 0.266 147 L C 0.188 177.415 176.870 0.596 0.000 0.991 147 L CA -0.518 54.631 54.840 0.515 0.000 0.818 147 L CB 2.105 44.401 42.059 0.395 0.000 1.321 147 L HN 1.164 nan 8.230 nan 0.000 0.413 148 C N 0.471 120.012 119.300 0.401 0.000 2.345 148 C HA 0.448 4.909 4.460 0.002 0.000 0.369 148 C C 1.987 177.183 174.990 0.344 0.000 1.273 148 C CA -0.623 58.614 59.018 0.366 0.000 2.310 148 C CB 0.283 27.941 27.740 -0.136 0.000 2.219 148 C HN 0.926 nan 8.230 nan 0.000 0.587 149 I N -1.655 119.115 120.570 0.333 0.000 2.454 149 I HA -0.103 4.067 4.170 0.002 0.000 0.254 149 I C 2.017 178.349 176.117 0.359 0.000 1.156 149 I CA 1.606 63.124 61.300 0.363 0.000 1.433 149 I CB -0.951 37.258 38.000 0.350 0.000 1.082 149 I HN 0.690 nan 8.210 nan 0.000 0.432 150 H N 0.324 119.474 119.070 0.133 0.000 2.462 150 H HA 0.067 4.624 4.556 0.002 0.000 0.292 150 H C 2.061 177.448 175.328 0.098 0.000 1.049 150 H CA 0.823 56.932 56.048 0.102 0.000 1.334 150 H CB -0.264 29.553 29.762 0.091 0.000 1.404 150 H HN 0.471 nan 8.280 nan 0.000 0.544 151 C N -1.018 118.426 119.300 0.238 0.000 2.628 151 C HA 0.192 4.653 4.460 0.002 0.000 0.393 151 C C 1.054 176.092 174.990 0.080 0.000 1.328 151 C CA -0.821 58.296 59.018 0.166 0.000 2.079 151 C CB -0.680 27.171 27.740 0.184 0.000 2.663 151 C HN 0.371 nan 8.230 nan 0.000 0.557 152 F N 3.772 123.671 119.950 -0.085 0.000 2.590 152 F HA 0.180 4.708 4.527 0.001 0.000 0.389 152 F C 0.271 175.973 175.800 -0.163 0.000 1.049 152 F CA 0.455 58.316 58.000 -0.232 0.000 1.199 152 F CB 0.100 38.667 39.000 -0.722 0.000 1.058 152 F HN 0.201 nan 8.300 nan 0.000 0.556 153 N N 8.675 126.950 118.700 -0.708 0.000 2.511 153 N HA 0.323 5.064 4.740 0.002 0.000 0.249 153 N C -2.113 172.959 175.510 -0.729 0.000 0.971 153 N CA -2.475 50.262 53.050 -0.522 0.000 0.938 153 N CB 1.555 39.854 38.487 -0.315 0.000 1.131 153 N HN 0.231 nan 8.380 nan 0.000 0.505 154 P HA -0.150 nan 4.420 nan 0.000 0.217 154 P C 0.758 177.914 177.300 -0.240 0.000 1.148 154 P CA 1.459 64.399 63.100 -0.266 0.000 0.828 154 P CB 0.414 32.110 31.700 -0.008 0.000 0.783 155 K N -0.784 119.460 120.400 -0.259 0.000 2.209 155 K HA -0.130 4.191 4.320 0.002 0.000 0.204 155 K C 1.382 177.775 176.600 -0.346 0.000 1.048 155 K CA 1.184 57.323 56.287 -0.246 0.000 0.940 155 K CB -0.475 31.898 32.500 -0.212 0.000 0.729 155 K HN 0.166 nan 8.250 nan 0.000 0.451 156 D N -0.107 119.984 120.400 -0.515 0.000 2.310 156 D HA -0.091 4.550 4.640 0.002 0.000 0.212 156 D C 0.888 176.600 176.300 -0.980 0.000 0.965 156 D CA 1.094 54.645 54.000 -0.748 0.000 0.879 156 D CB 0.138 40.307 40.800 -1.051 0.000 0.921 156 D HN 0.353 nan 8.370 nan 0.000 0.510 157 H N -1.014 117.812 119.070 -0.407 0.000 2.649 157 H HA 0.195 4.752 4.556 0.002 0.000 0.258 157 H C 1.817 176.960 175.328 -0.308 0.000 1.165 157 H CA -0.105 55.679 56.048 -0.441 0.000 1.006 157 H CB 0.477 30.200 29.762 -0.064 0.000 1.743 157 H HN -0.092 nan 8.280 nan 0.000 0.609 158 V N 2.095 121.869 119.914 -0.234 0.000 2.250 158 V HA -0.323 3.798 4.120 0.002 0.000 0.250 158 V C 1.356 177.428 176.094 -0.037 0.000 1.060 158 V CA 2.537 64.778 62.300 -0.099 0.000 1.030 158 V CB -0.257 31.500 31.823 -0.108 0.000 0.643 158 V HN 0.567 nan 8.190 nan 0.000 0.445 159 N N -1.437 117.241 118.700 -0.037 0.000 2.389 159 N HA 0.116 4.857 4.740 0.002 0.000 0.260 159 N C -0.066 175.590 175.510 0.243 0.000 1.191 159 N CA -0.191 52.903 53.050 0.073 0.000 0.885 159 N CB -0.448 38.086 38.487 0.079 0.000 1.162 159 N HN 0.638 nan 8.380 nan 0.000 0.512 160 H N -0.760 118.352 119.070 0.070 0.000 2.595 160 H HA 0.285 4.842 4.556 0.001 0.000 0.346 160 H C -0.515 174.844 175.328 0.051 0.000 1.181 160 H CA -0.906 55.231 56.048 0.148 0.000 1.242 160 H CB 1.028 30.954 29.762 0.275 0.000 1.652 160 H HN 0.216 nan 8.280 nan 0.000 0.548 161 H N 0.927 120.169 119.070 0.287 0.000 2.908 161 H HA 0.179 4.735 4.556 0.001 0.000 0.269 161 H C -0.602 174.850 175.328 0.206 0.000 1.303 161 H CA -0.247 55.917 56.048 0.193 0.000 1.341 161 H CB -0.174 29.656 29.762 0.114 0.000 1.519 161 H HN 0.109 nan 8.280 nan 0.000 0.505 162 V N 3.235 123.300 119.914 0.251 0.000 2.481 162 V HA 0.253 4.374 4.120 0.002 0.000 0.286 162 V C 0.145 176.311 176.094 0.120 0.000 1.042 162 V CA -0.502 61.924 62.300 0.209 0.000 0.928 162 V CB 1.377 33.350 31.823 0.251 0.000 0.986 162 V HN 0.805 nan 8.190 nan 0.000 0.462 163 C N 2.980 122.323 119.300 0.072 0.000 2.563 163 C HA 0.767 5.228 4.460 0.002 0.000 0.314 163 C C 0.422 175.342 174.990 -0.117 0.000 1.199 163 C CA -0.712 58.302 59.018 -0.007 0.000 1.564 163 C CB 1.699 29.446 27.740 0.011 0.000 2.173 163 C HN 0.959 nan 8.230 nan 0.000 0.485 164 T N -0.799 113.633 114.554 -0.203 0.000 2.797 164 T HA 0.528 4.879 4.350 0.002 0.000 0.279 164 T C -0.865 173.683 174.700 -0.254 0.000 0.991 164 T CA -0.297 61.588 62.100 -0.359 0.000 0.979 164 T CB 1.431 69.974 68.868 -0.543 0.000 0.943 164 T HN 0.636 nan 8.240 nan 0.000 0.444 165 D N 1.324 121.559 120.400 -0.275 0.000 2.385 165 D HA 0.502 5.143 4.640 0.002 0.000 0.254 165 D C -0.512 175.619 176.300 -0.281 0.000 1.053 165 D CA -0.974 52.888 54.000 -0.230 0.000 0.992 165 D CB 1.176 41.849 40.800 -0.211 0.000 1.145 165 D HN 0.446 nan 8.370 nan 0.000 0.523 166 I N 1.439 121.868 120.570 -0.235 0.000 2.436 166 I HA 0.131 4.302 4.170 0.002 0.000 0.289 166 I C 0.171 176.127 176.117 -0.268 0.000 1.010 166 I CA -0.753 60.409 61.300 -0.230 0.000 1.098 166 I CB 1.147 39.052 38.000 -0.158 0.000 1.266 166 I HN 0.388 nan 8.210 nan 0.000 0.434 167 C N 7.315 126.459 119.300 -0.260 0.000 2.648 167 C HA 0.537 4.998 4.460 0.002 0.000 0.419 167 C C 1.076 175.909 174.990 -0.262 0.000 1.352 167 C CA 0.420 59.286 59.018 -0.254 0.000 1.816 167 C CB -1.047 26.616 27.740 -0.130 0.000 2.598 167 C HN 1.037 nan 8.230 nan 0.000 0.598 168 T N 1.416 115.734 114.554 -0.394 0.000 2.591 168 T HA 0.337 4.688 4.350 0.002 0.000 0.274 168 T C 0.805 175.286 174.700 -0.365 0.000 0.945 168 T CA -0.043 61.789 62.100 -0.446 0.000 1.087 168 T CB 0.850 69.211 68.868 -0.844 0.000 1.416 168 T HN 0.704 nan 8.240 nan 0.000 0.514 169 E N -0.225 119.812 120.200 -0.272 0.000 2.152 169 E HA -0.038 4.313 4.350 0.002 0.000 0.192 169 E C 1.544 178.126 176.600 -0.029 0.000 0.983 169 E CA 1.373 57.730 56.400 -0.072 0.000 0.818 169 E CB -0.249 29.489 29.700 0.063 0.000 0.758 169 E HN 0.689 nan 8.360 nan 0.000 0.467 170 F N -0.841 119.100 119.950 -0.015 0.000 2.505 170 F HA 0.325 4.853 4.527 0.001 0.000 0.289 170 F C 0.805 176.590 175.800 -0.025 0.000 1.101 170 F CA -0.217 57.773 58.000 -0.018 0.000 1.446 170 F CB -0.117 38.871 39.000 -0.020 0.000 1.123 170 F HN -0.309 nan 8.300 nan 0.000 0.564 171 T N 2.575 116.799 114.554 -0.550 0.000 2.801 171 T HA 0.547 4.898 4.350 0.002 0.000 0.306 171 T C -0.150 174.393 174.700 -0.262 0.000 1.020 171 T CA -0.228 61.675 62.100 -0.328 0.000 0.948 171 T CB 0.850 69.473 68.868 -0.408 0.000 0.962 171 T HN 0.478 nan 8.240 nan 0.000 0.465 172 S N 2.236 117.859 115.700 -0.128 0.000 2.998 172 S HA 1.038 5.509 4.470 0.002 0.000 0.321 172 S C 0.015 174.640 174.600 0.042 0.000 1.171 172 S CA -0.294 57.880 58.200 -0.043 0.000 0.882 172 S CB 1.771 64.969 63.200 -0.003 0.000 1.301 172 S HN 1.126 nan 8.310 nan 0.000 0.629 173 G N -0.312 108.605 108.800 0.195 0.000 2.340 173 G HA2 0.403 4.364 3.960 0.002 0.000 0.282 173 G HA3 0.403 4.364 3.960 0.002 0.000 0.282 173 G C -1.834 173.261 174.900 0.324 0.000 1.312 173 G CA -0.277 44.969 45.100 0.244 0.000 0.942 173 G HN 1.782 nan 8.290 nan 0.000 0.495 174 I N -2.415 118.292 120.570 0.228 0.000 2.730 174 I HA 0.749 4.920 4.170 0.002 0.000 0.298 174 I C 0.350 176.484 176.117 0.027 0.000 1.089 174 I CA -1.286 60.010 61.300 -0.006 0.000 1.041 174 I CB 1.702 39.680 38.000 -0.037 0.000 1.235 174 I HN 0.925 nan 8.210 nan 0.000 0.423 175 C N 4.066 123.219 119.300 -0.245 0.000 2.648 175 C HA 0.262 4.722 4.460 0.002 0.000 0.419 175 C C 1.041 176.073 174.990 0.069 0.000 1.352 175 C CA 0.093 59.076 59.018 -0.059 0.000 1.816 175 C CB -0.663 26.946 27.740 -0.218 0.000 2.598 175 C HN 0.887 nan 8.230 nan 0.000 0.598 176 D N 3.126 123.679 120.400 0.256 0.000 2.340 176 D HA 0.065 4.706 4.640 0.002 0.000 0.217 176 D C 0.788 177.386 176.300 0.495 0.000 1.081 176 D CA 0.147 54.328 54.000 0.302 0.000 0.842 176 D CB -0.097 40.847 40.800 0.240 0.000 0.934 176 D HN 0.705 nan 8.370 nan 0.000 0.511 177 C N 0.779 120.275 119.300 0.328 0.000 2.590 177 C HA 0.320 4.781 4.460 0.002 0.000 0.411 177 C C 1.954 177.059 174.990 0.191 0.000 1.420 177 C CA 1.426 60.574 59.018 0.217 0.000 1.643 177 C CB -1.244 26.578 27.740 0.138 0.000 2.528 177 C HN 0.744 nan 8.230 nan 0.000 0.606 178 G N 4.751 113.699 108.800 0.247 0.000 2.179 178 G HA2 -0.210 3.751 3.960 0.002 0.000 0.260 178 G HA3 -0.210 3.751 3.960 0.002 0.000 0.260 178 G C -0.143 174.875 174.900 0.197 0.000 0.977 178 G CA 0.493 45.732 45.100 0.232 0.000 0.641 178 G HN 0.935 nan 8.290 nan 0.000 0.533 179 D N 1.313 121.862 120.400 0.248 0.000 2.411 179 D HA 0.366 5.007 4.640 0.002 0.000 0.225 179 D C 1.849 178.267 176.300 0.195 0.000 1.156 179 D CA -0.021 54.080 54.000 0.167 0.000 0.874 179 D CB 0.592 41.452 40.800 0.100 0.000 1.034 179 D HN 0.364 nan 8.370 nan 0.000 0.502 180 E N 3.686 123.971 120.200 0.141 0.000 2.171 180 E HA -0.262 4.089 4.350 0.002 0.000 0.197 180 E C 0.756 177.399 176.600 0.071 0.000 0.997 180 E CA 1.244 57.722 56.400 0.130 0.000 0.810 180 E CB -0.268 29.481 29.700 0.081 0.000 0.738 180 E HN 0.667 nan 8.360 nan 0.000 0.467 181 E N 0.513 120.718 120.200 0.009 0.000 2.268 181 E HA 0.003 4.354 4.350 0.002 0.000 0.195 181 E C 1.769 178.278 176.600 -0.151 0.000 0.995 181 E CA 0.879 57.249 56.400 -0.050 0.000 0.836 181 E CB -0.024 29.646 29.700 -0.050 0.000 0.763 181 E HN 0.461 nan 8.360 nan 0.000 0.491 182 A N 0.077 122.728 122.820 -0.282 0.000 2.178 182 A HA 0.032 4.353 4.320 0.002 0.000 0.211 182 A C -0.110 176.864 177.584 -1.016 0.000 1.157 182 A CA 0.058 51.656 52.037 -0.731 0.000 0.780 182 A CB 0.008 18.420 19.000 -0.979 0.000 0.828 182 A HN 0.173 nan 8.150 nan 0.000 0.476 183 W N -1.215 120.106 121.300 0.035 0.000 2.883 183 W HA 0.465 5.125 4.660 0.000 0.000 0.335 183 W C 0.334 176.868 176.519 0.026 0.000 1.083 183 W CA -1.003 56.368 57.345 0.043 0.000 1.233 183 W CB 1.019 30.513 29.460 0.057 0.000 1.412 183 W HN -0.082 nan 8.180 nan 0.000 0.490 184 N N 0.567 119.423 118.700 0.260 0.000 2.250 184 N HA -0.021 4.719 4.740 0.002 0.000 0.181 184 N C 0.121 175.716 175.510 0.141 0.000 1.017 184 N CA 0.809 53.946 53.050 0.144 0.000 0.866 184 N CB 0.140 38.684 38.487 0.096 0.000 0.985 184 N HN 0.179 nan 8.380 nan 0.000 0.429 185 S N 1.319 117.127 115.700 0.180 0.000 2.578 185 S HA 0.448 4.919 4.470 0.002 0.000 0.301 185 S C -2.551 172.082 174.600 0.056 0.000 1.091 185 S CA -1.121 57.145 58.200 0.110 0.000 1.032 185 S CB 2.304 65.575 63.200 0.119 0.000 1.064 185 S HN 0.067 nan 8.310 nan 0.000 0.508 186 P HA 0.176 nan 4.420 nan 0.000 0.267 186 P C -1.009 176.088 177.300 -0.337 0.000 1.209 186 P CA -0.048 62.959 63.100 -0.156 0.000 0.763 186 P CB 0.228 31.825 31.700 -0.171 0.000 0.816 187 L N 4.218 125.220 121.223 -0.368 0.000 2.357 187 L HA 0.277 4.618 4.340 0.002 0.000 0.273 187 L C 0.530 177.056 176.870 -0.574 0.000 1.080 187 L CA -0.678 53.898 54.840 -0.440 0.000 0.803 187 L CB 0.297 42.091 42.059 -0.443 0.000 1.174 187 L HN 0.465 nan 8.230 nan 0.000 0.443 188 H N 0.564 119.515 119.070 -0.200 0.000 2.643 188 H HA 0.152 4.709 4.556 0.002 0.000 0.259 188 H C -0.214 175.019 175.328 -0.159 0.000 1.298 188 H CA -0.539 55.413 56.048 -0.160 0.000 1.301 188 H CB 0.905 30.569 29.762 -0.163 0.000 1.422 188 H HN 0.579 nan 8.280 nan 0.000 0.521 189 C N 3.501 122.759 119.300 -0.070 0.000 2.437 189 C HA -0.088 4.373 4.460 0.002 0.000 0.399 189 C C 2.228 177.192 174.990 -0.044 0.000 1.478 189 C CA 0.239 59.226 59.018 -0.052 0.000 1.538 189 C CB -0.545 27.154 27.740 -0.068 0.000 2.506 189 C HN 1.020 nan 8.230 nan 0.000 0.603 190 K N 4.187 124.566 120.400 -0.036 0.000 2.103 190 K HA -0.140 4.181 4.320 0.002 0.000 0.207 190 K C 2.070 178.656 176.600 -0.023 0.000 1.048 190 K CA 1.863 58.129 56.287 -0.035 0.000 0.930 190 K CB -0.224 32.264 32.500 -0.019 0.000 0.716 190 K HN 0.898 nan 8.250 nan 0.000 0.444 191 A N 1.255 124.073 122.820 -0.003 0.000 1.978 191 A HA -0.167 4.154 4.320 0.002 0.000 0.220 191 A C 1.705 179.258 177.584 -0.052 0.000 1.170 191 A CA 1.561 53.588 52.037 -0.017 0.000 0.636 191 A CB -0.350 18.661 19.000 0.018 0.000 0.810 191 A HN 0.344 nan 8.150 nan 0.000 0.448 192 E N 0.803 120.961 120.200 -0.070 0.000 2.347 192 E HA -0.058 4.293 4.350 0.002 0.000 0.196 192 E C 0.176 176.743 176.600 -0.056 0.000 1.008 192 E CA 0.260 56.615 56.400 -0.074 0.000 0.852 192 E CB -0.149 29.503 29.700 -0.080 0.000 0.783 192 E HN 0.750 nan 8.360 nan 0.000 0.505 193 E N 1.590 121.760 120.200 -0.051 0.000 2.373 193 E HA 0.055 4.406 4.350 0.002 0.000 0.267 193 E C 0.468 177.040 176.600 -0.046 0.000 1.032 193 E CA 0.096 56.466 56.400 -0.050 0.000 0.889 193 E CB 0.570 30.239 29.700 -0.052 0.000 0.984 193 E HN 0.167 nan 8.360 nan 0.000 0.425 194 Q N 0.000 119.774 119.800 -0.044 0.000 2.315 194 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 194 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 194 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481