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 3h43_1_C DATA FIRST_RESID 75 DATA SEQUENCE KENEILRREL DRXRVPPLIV GTVVDKVGER KVVVKSSTGP SFLVNVSHFV DATA SEQUENCE NPDDLAPGKR VCLNQQTLTV VDVLP 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 75 K HA 0.000 nan 4.320 nan 0.000 0.000 75 K C 0.000 176.598 176.600 -0.004 0.000 0.000 75 K CA 0.000 56.285 56.287 -0.003 0.000 0.000 75 K CB 0.000 32.498 32.500 -0.003 0.000 0.000 76 E N 0.998 121.196 120.200 -0.003 0.000 2.085 76 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 76 E C 0.898 177.496 176.600 -0.003 0.000 0.994 76 E CA 2.026 58.424 56.400 -0.003 0.000 0.801 76 E CB 0.071 29.770 29.700 -0.003 0.000 0.743 76 E HN 0.435 nan 8.360 nan 0.000 0.453 77 N N 0.643 119.341 118.700 -0.003 0.000 2.244 77 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 77 N C 1.417 176.925 175.510 -0.004 0.000 1.016 77 N CA 1.272 54.321 53.050 -0.003 0.000 0.866 77 N CB -0.099 38.386 38.487 -0.003 0.000 0.980 77 N HN 0.410 nan 8.380 nan 0.000 0.430 78 E N 0.558 120.755 120.200 -0.004 0.000 2.106 78 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 78 E C 1.889 178.486 176.600 -0.005 0.000 0.984 78 E CA 0.538 56.935 56.400 -0.005 0.000 0.806 78 E CB -0.005 29.692 29.700 -0.005 0.000 0.750 78 E HN 0.346 nan 8.360 nan 0.000 0.458 79 I N 0.979 121.546 120.570 -0.005 0.000 2.202 79 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 79 I C 2.305 178.418 176.117 -0.005 0.000 1.091 79 I CA 0.971 62.267 61.300 -0.006 0.000 1.368 79 I CB -0.129 37.868 38.000 -0.005 0.000 1.058 79 I HN 0.106 nan 8.210 nan 0.000 0.410 80 L N 0.079 121.300 121.223 -0.005 0.000 2.046 80 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 80 L C 2.730 179.597 176.870 -0.005 0.000 1.077 80 L CA 1.395 56.232 54.840 -0.004 0.000 0.747 80 L CB -0.589 41.468 42.059 -0.004 0.000 0.896 80 L HN 0.176 nan 8.230 nan 0.000 0.432 81 R N -0.401 120.097 120.500 -0.005 0.000 2.115 81 R HA -0.167 4.173 4.340 -0.000 0.000 0.230 81 R C 2.396 178.692 176.300 -0.006 0.000 1.111 81 R CA 1.026 57.123 56.100 -0.005 0.000 0.976 81 R CB -0.246 30.051 30.300 -0.005 0.000 0.870 81 R HN 0.158 nan 8.270 nan 0.000 0.445 82 R N 1.682 122.178 120.500 -0.007 0.000 2.066 82 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 82 R C 1.647 177.942 176.300 -0.009 0.000 1.131 82 R CA 1.750 57.845 56.100 -0.009 0.000 0.955 82 R CB -0.187 30.107 30.300 -0.010 0.000 0.851 82 R HN 0.245 nan 8.270 nan 0.000 0.432 83 E N -0.113 120.082 120.200 -0.008 0.000 2.110 83 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 83 E C 1.817 178.412 176.600 -0.007 0.000 0.988 83 E CA 1.291 57.687 56.400 -0.007 0.000 0.804 83 E CB -0.216 29.481 29.700 -0.006 0.000 0.745 83 E HN 0.218 nan 8.360 nan 0.000 0.458 84 L N 1.415 122.635 121.223 -0.006 0.000 2.072 84 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 84 L C 1.892 178.759 176.870 -0.006 0.000 1.079 84 L CA 1.861 56.698 54.840 -0.005 0.000 0.752 84 L CB -0.297 41.759 42.059 -0.004 0.000 0.906 84 L HN -0.048 nan 8.230 nan 0.000 0.436 85 D N -0.504 119.892 120.400 -0.007 0.000 2.117 85 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 85 D C 1.198 177.492 176.300 -0.010 0.000 0.987 85 D CA 0.825 54.820 54.000 -0.008 0.000 0.829 85 D CB 0.093 40.887 40.800 -0.009 0.000 0.961 85 D HN 0.297 nan 8.370 nan 0.000 0.460 89 V N 2.619 122.529 119.914 -0.006 0.000 2.763 89 V HA 0.268 4.388 4.120 -0.000 0.000 0.306 89 V C -1.736 174.354 176.094 -0.005 0.000 1.059 89 V CA -1.259 61.037 62.300 -0.006 0.000 1.138 89 V CB -0.217 31.599 31.823 -0.011 0.000 0.940 89 V HN 0.006 nan 8.190 nan 0.000 0.489 90 P HA 0.358 nan 4.420 nan 0.000 0.272 90 P C -2.428 174.869 177.300 -0.004 0.000 1.223 90 P CA -0.927 62.171 63.100 -0.003 0.000 0.784 90 P CB 0.095 31.793 31.700 -0.002 0.000 0.923 91 P HA 0.336 nan 4.420 nan 0.000 0.278 91 P C -0.669 176.630 177.300 -0.003 0.000 1.266 91 P CA -0.385 62.713 63.100 -0.004 0.000 0.807 91 P CB 1.004 32.703 31.700 -0.002 0.000 1.094 92 L N 0.971 122.194 121.223 -0.001 0.000 2.322 92 L HA 0.471 4.811 4.340 -0.000 0.000 0.279 92 L C 0.659 177.529 176.870 0.001 0.000 1.036 92 L CA -1.089 53.751 54.840 0.001 0.000 0.807 92 L CB 1.060 43.123 42.059 0.006 0.000 1.226 92 L HN 0.241 nan 8.230 nan 0.000 0.433 93 I N 2.576 123.144 120.570 -0.003 0.000 2.441 93 I HA 0.154 4.324 4.170 -0.000 0.000 0.287 93 I C -0.023 176.102 176.117 0.013 0.000 1.049 93 I CA -0.460 60.842 61.300 0.003 0.000 1.381 93 I CB 1.537 39.532 38.000 -0.008 0.000 1.409 93 I HN 0.239 nan 8.210 nan 0.000 0.523 94 V N 5.697 125.623 119.914 0.020 0.000 2.546 94 V HA 0.668 4.788 4.120 -0.000 0.000 0.284 94 V C 0.655 176.771 176.094 0.037 0.000 1.050 94 V CA -0.118 62.197 62.300 0.025 0.000 0.981 94 V CB 1.187 33.023 31.823 0.021 0.000 0.990 94 V HN 0.982 nan 8.190 nan 0.000 0.474 95 G N 2.609 111.434 108.800 0.041 0.000 2.766 95 G HA2 0.674 4.634 3.960 -0.000 0.000 0.288 95 G HA3 0.674 4.634 3.960 -0.000 0.000 0.288 95 G C -1.092 173.835 174.900 0.046 0.000 1.408 95 G CA -0.495 44.638 45.100 0.056 0.000 0.852 95 G HN 0.538 nan 8.290 nan 0.000 0.487 96 T N 0.352 114.935 114.554 0.048 0.000 2.824 96 T HA 0.453 4.803 4.350 -0.000 0.000 0.282 96 T C -0.039 174.684 174.700 0.039 0.000 0.993 96 T CA -0.298 61.824 62.100 0.037 0.000 0.967 96 T CB 1.776 70.661 68.868 0.029 0.000 0.960 96 T HN 0.404 nan 8.240 nan 0.000 0.441 97 V N 4.377 124.311 119.914 0.033 0.000 2.529 97 V HA 0.030 4.150 4.120 -0.000 0.000 0.292 97 V C 1.210 177.320 176.094 0.026 0.000 1.028 97 V CA 0.401 62.720 62.300 0.032 0.000 1.074 97 V CB 0.842 32.681 31.823 0.027 0.000 0.958 97 V HN 0.849 nan 8.190 nan 0.000 0.481 98 V N 3.534 123.463 119.914 0.025 0.000 2.581 98 V HA 0.162 4.282 4.120 -0.000 0.000 0.240 98 V C 0.454 176.557 176.094 0.014 0.000 1.054 98 V CA 1.222 63.532 62.300 0.017 0.000 1.076 98 V CB 0.284 32.115 31.823 0.013 0.000 0.748 98 V HN 1.051 nan 8.190 nan 0.000 0.474 99 D N -1.088 119.322 120.400 0.016 0.000 2.803 99 D HA 0.258 4.898 4.640 -0.000 0.000 0.218 99 D C -0.872 175.437 176.300 0.016 0.000 1.245 99 D CA -0.555 53.453 54.000 0.013 0.000 0.821 99 D CB 1.590 42.396 40.800 0.009 0.000 1.626 99 D HN 0.015 nan 8.370 nan 0.000 0.487 100 K N 2.899 123.307 120.400 0.013 0.000 2.258 100 K HA 0.394 4.714 4.320 -0.000 0.000 0.284 100 K C 0.007 176.613 176.600 0.010 0.000 1.051 100 K CA -0.484 55.811 56.287 0.013 0.000 0.923 100 K CB 1.253 33.760 32.500 0.011 0.000 1.046 100 K HN 0.316 nan 8.250 nan 0.000 0.474 101 V N 2.567 122.488 119.914 0.011 0.000 3.263 101 V HA 0.225 4.345 4.120 -0.000 0.000 0.248 101 V C 0.826 176.924 176.094 0.006 0.000 1.145 101 V CA 0.782 63.087 62.300 0.008 0.000 1.107 101 V CB 0.789 32.618 31.823 0.010 0.000 0.797 101 V HN 0.934 nan 8.190 nan 0.000 0.467 102 G N -1.220 107.583 108.800 0.005 0.000 2.749 102 G HA2 0.393 4.353 3.960 -0.000 0.000 0.300 102 G HA3 0.393 4.353 3.960 -0.000 0.000 0.300 102 G C -0.082 174.819 174.900 0.002 0.000 1.352 102 G CA -0.190 44.911 45.100 0.002 0.000 0.789 102 G HN 0.019 nan 8.290 nan 0.000 0.509 103 E N -0.557 119.643 120.200 0.000 0.000 2.110 103 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 103 E C 1.294 177.893 176.600 -0.001 0.000 0.988 103 E CA 0.842 57.242 56.400 0.000 0.000 0.804 103 E CB 0.071 29.770 29.700 -0.002 0.000 0.745 103 E HN 0.273 nan 8.360 nan 0.000 0.458 104 R N 0.031 120.528 120.500 -0.005 0.000 2.690 104 R HA 0.255 4.595 4.340 -0.000 0.000 0.419 104 R C -0.576 175.719 176.300 -0.008 0.000 1.090 104 R CA -0.040 56.054 56.100 -0.009 0.000 1.064 104 R CB 0.779 31.067 30.300 -0.020 0.000 1.391 104 R HN -0.140 nan 8.270 nan 0.000 0.586 105 K N 1.309 121.709 120.400 -0.000 0.000 2.468 105 K HA 0.466 4.786 4.320 -0.000 0.000 0.252 105 K C -0.846 175.762 176.600 0.013 0.000 0.932 105 K CA -0.761 55.529 56.287 0.005 0.000 0.794 105 K CB 3.009 35.511 32.500 0.004 0.000 1.241 105 K HN -0.090 nan 8.250 nan 0.000 0.428 106 V N -1.244 118.683 119.914 0.021 0.000 3.007 106 V HA 0.565 4.685 4.120 -0.000 0.000 0.311 106 V C -0.633 175.487 176.094 0.042 0.000 1.120 106 V CA -1.058 61.259 62.300 0.028 0.000 0.980 106 V CB 1.891 33.732 31.823 0.029 0.000 1.033 106 V HN 0.390 nan 8.190 nan 0.000 0.429 107 V N 3.099 123.037 119.914 0.040 0.000 2.383 107 V HA 0.574 4.694 4.120 -0.000 0.000 0.275 107 V C -0.057 176.073 176.094 0.059 0.000 1.036 107 V CA -0.238 62.092 62.300 0.050 0.000 0.889 107 V CB 1.397 33.237 31.823 0.028 0.000 0.985 107 V HN 0.759 nan 8.190 nan 0.000 0.459 108 V N 4.678 124.651 119.914 0.098 0.000 2.628 108 V HA 0.483 4.603 4.120 -0.000 0.000 0.306 108 V C -0.135 176.031 176.094 0.120 0.000 1.045 108 V CA -1.143 61.219 62.300 0.104 0.000 0.905 108 V CB 2.131 34.023 31.823 0.115 0.000 0.997 108 V HN 0.830 nan 8.190 nan 0.000 0.436 109 K N 3.042 123.490 120.400 0.080 0.000 2.263 109 K HA 0.391 4.711 4.320 -0.000 0.000 0.282 109 K C 0.034 176.694 176.600 0.101 0.000 1.089 109 K CA 0.296 56.619 56.287 0.059 0.000 0.907 109 K CB 0.939 33.456 32.500 0.028 0.000 1.148 109 K HN 0.726 nan 8.250 nan 0.000 0.470 110 S N 2.618 118.419 115.700 0.168 0.000 2.576 110 S HA 0.055 4.525 4.470 -0.000 0.000 0.276 110 S C 1.011 175.678 174.600 0.111 0.000 1.339 110 S CA 0.025 58.337 58.200 0.187 0.000 1.039 110 S CB 0.515 63.927 63.200 0.354 0.000 0.902 110 S HN 0.747 nan 8.310 nan 0.000 0.516 111 S N 2.284 118.033 115.700 0.082 0.000 2.515 111 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 111 S C 1.560 176.194 174.600 0.057 0.000 0.987 111 S CA 1.079 59.312 58.200 0.055 0.000 0.936 111 S CB -0.995 62.229 63.200 0.040 0.000 0.766 111 S HN 0.928 nan 8.310 nan 0.000 0.528 112 T N -2.988 111.615 114.554 0.083 0.000 3.148 112 T HA 0.528 4.878 4.350 -0.000 0.000 0.253 112 T C 1.532 176.277 174.700 0.075 0.000 1.134 112 T CA 0.748 62.896 62.100 0.079 0.000 1.051 112 T CB -0.126 68.802 68.868 0.101 0.000 0.959 112 T HN 0.912 nan 8.240 nan 0.000 0.525 113 G N 1.884 110.724 108.800 0.066 0.000 2.981 113 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.199 113 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.199 113 G C -2.274 172.614 174.900 -0.020 0.000 1.586 113 G CA -0.278 44.838 45.100 0.025 0.000 1.162 113 G HN 0.676 nan 8.290 nan 0.000 0.538 114 P HA 0.573 nan 4.420 nan 0.000 0.274 114 P C -0.577 176.467 177.300 -0.427 0.000 1.256 114 P CA 0.171 63.097 63.100 -0.290 0.000 0.795 114 P CB 1.396 32.833 31.700 -0.440 0.000 1.038 115 S N -0.218 115.135 115.700 -0.579 0.000 2.503 115 S HA 0.703 5.173 4.470 -0.000 0.000 0.301 115 S C -0.689 173.519 174.600 -0.653 0.000 1.087 115 S CA -0.209 57.748 58.200 -0.405 0.000 1.042 115 S CB 0.280 63.374 63.200 -0.176 0.000 1.043 115 S HN 0.271 nan 8.310 nan 0.000 0.489 116 F N 1.206 121.157 119.950 0.002 0.000 2.588 116 F HA 0.587 5.114 4.527 0.000 0.000 0.314 116 F C -0.571 175.229 175.800 -0.000 0.000 1.069 116 F CA -1.179 56.822 58.000 0.001 0.000 0.931 116 F CB 1.005 40.006 39.000 0.001 0.000 1.260 116 F HN 0.310 nan 8.300 nan 0.000 0.465 117 L N 4.093 125.433 121.223 0.194 0.000 2.257 117 L HA 0.795 5.134 4.340 -0.000 0.000 0.290 117 L C -0.625 176.307 176.870 0.103 0.000 1.044 117 L CA -0.660 54.244 54.840 0.107 0.000 0.810 117 L CB 0.650 42.748 42.059 0.065 0.000 1.193 117 L HN 0.496 nan 8.230 nan 0.000 0.425 118 V N 2.255 122.212 119.914 0.072 0.000 3.102 118 V HA 0.697 4.817 4.120 -0.000 0.000 0.312 118 V C -0.084 176.015 176.094 0.009 0.000 1.135 118 V CA -1.059 61.261 62.300 0.033 0.000 1.022 118 V CB 1.823 33.657 31.823 0.018 0.000 1.056 118 V HN 0.743 nan 8.190 nan 0.000 0.436 119 N N 0.297 118.989 118.700 -0.014 0.000 2.408 119 N HA 0.573 5.313 4.740 -0.000 0.000 0.260 119 N C -0.845 174.647 175.510 -0.030 0.000 1.242 119 N CA -0.170 52.862 53.050 -0.030 0.000 0.959 119 N CB 1.746 40.199 38.487 -0.056 0.000 1.201 119 N HN 0.660 nan 8.380 nan 0.000 0.511 120 V N 0.780 120.670 119.914 -0.040 0.000 2.448 120 V HA 0.220 4.340 4.120 -0.000 0.000 0.295 120 V C 0.489 176.539 176.094 -0.073 0.000 1.025 120 V CA -0.815 61.467 62.300 -0.030 0.000 0.859 120 V CB 1.318 33.135 31.823 -0.011 0.000 0.988 120 V HN 0.804 nan 8.190 nan 0.000 0.431 121 S N 3.038 118.691 115.700 -0.078 0.000 2.608 121 S HA 0.144 4.614 4.470 -0.000 0.000 0.261 121 S C 1.210 175.725 174.600 -0.140 0.000 1.314 121 S CA 0.234 58.313 58.200 -0.201 0.000 0.992 121 S CB 0.144 63.202 63.200 -0.236 0.000 0.935 121 S HN 0.943 nan 8.310 nan 0.000 0.564 122 H N -0.412 118.403 119.070 -0.426 0.000 2.543 122 H HA 0.005 4.560 4.556 -0.000 0.000 0.286 122 H C 0.580 175.800 175.328 -0.179 0.000 1.037 122 H CA 0.690 56.563 56.048 -0.292 0.000 1.250 122 H CB -0.515 29.077 29.762 -0.283 0.000 1.373 122 H HN 0.582 nan 8.280 nan 0.000 0.580 123 F N 1.624 121.684 119.950 0.183 0.000 2.661 123 F HA 0.137 4.663 4.527 -0.000 0.000 0.298 123 F C 0.816 176.638 175.800 0.036 0.000 1.137 123 F CA -0.256 57.768 58.000 0.039 0.000 1.454 123 F CB -0.052 38.968 39.000 0.033 0.000 1.103 123 F HN -0.036 nan 8.300 nan 0.000 0.577 124 V N 0.644 120.667 119.914 0.181 0.000 2.581 124 V HA 0.261 4.381 4.120 -0.000 0.000 0.303 124 V C -0.158 175.978 176.094 0.070 0.000 1.041 124 V CA -1.224 61.146 62.300 0.116 0.000 0.907 124 V CB 1.768 33.650 31.823 0.097 0.000 0.994 124 V HN 0.014 nan 8.190 nan 0.000 0.442 125 N N 6.111 124.845 118.700 0.057 0.000 2.406 125 N HA 0.256 4.996 4.740 -0.000 0.000 0.251 125 N C -1.306 174.223 175.510 0.031 0.000 1.069 125 N CA -2.042 51.031 53.050 0.039 0.000 0.947 125 N CB 1.764 40.272 38.487 0.033 0.000 1.111 125 N HN 0.323 nan 8.380 nan 0.000 0.497 126 P HA -0.098 nan 4.420 nan 0.000 0.219 126 P C 0.145 177.455 177.300 0.017 0.000 1.146 126 P CA 1.001 64.112 63.100 0.018 0.000 0.808 126 P CB 0.484 32.190 31.700 0.011 0.000 0.779 127 D N 0.055 120.465 120.400 0.016 0.000 2.310 127 D HA -0.103 4.537 4.640 -0.000 0.000 0.212 127 D C 1.207 177.517 176.300 0.016 0.000 0.965 127 D CA 0.818 54.827 54.000 0.014 0.000 0.879 127 D CB -0.442 40.366 40.800 0.013 0.000 0.921 127 D HN 0.206 nan 8.370 nan 0.000 0.510 128 D N 0.106 120.517 120.400 0.020 0.000 2.363 128 D HA 0.031 4.671 4.640 -0.000 0.000 0.220 128 D C 0.586 176.898 176.300 0.020 0.000 0.994 128 D CA 0.174 54.187 54.000 0.020 0.000 0.890 128 D CB 0.488 41.303 40.800 0.025 0.000 0.906 128 D HN 0.241 nan 8.370 nan 0.000 0.530 129 L N 0.740 121.975 121.223 0.020 0.000 2.275 129 L HA 0.583 4.923 4.340 -0.000 0.000 0.288 129 L C 0.119 176.999 176.870 0.017 0.000 1.046 129 L CA -0.522 54.330 54.840 0.020 0.000 0.805 129 L CB 1.576 43.648 42.059 0.021 0.000 1.193 129 L HN -0.188 nan 8.230 nan 0.000 0.426 130 A N 4.659 127.489 122.820 0.017 0.000 2.606 130 A HA 0.796 5.116 4.320 -0.000 0.000 0.293 130 A C -2.832 174.761 177.584 0.015 0.000 1.082 130 A CA -1.516 50.529 52.037 0.014 0.000 0.685 130 A CB 1.585 20.592 19.000 0.012 0.000 1.284 130 A HN 0.413 nan 8.150 nan 0.000 0.408 131 P HA 0.300 nan 4.420 nan 0.000 0.264 131 P C 1.095 178.403 177.300 0.013 0.000 1.183 131 P CA 2.357 65.465 63.100 0.013 0.000 0.763 131 P CB 0.606 32.312 31.700 0.010 0.000 0.807 132 G N 1.519 110.328 108.800 0.015 0.000 2.241 132 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 132 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 132 G C 0.344 175.253 174.900 0.016 0.000 0.998 132 G CA 0.015 45.123 45.100 0.014 0.000 0.621 132 G HN 0.628 nan 8.290 nan 0.000 0.519 133 K N 1.690 122.101 120.400 0.017 0.000 2.412 133 K HA 0.436 4.756 4.320 -0.000 0.000 0.281 133 K C 0.722 177.335 176.600 0.022 0.000 1.027 133 K CA -0.183 56.115 56.287 0.019 0.000 0.989 133 K CB 0.306 32.818 32.500 0.020 0.000 0.935 133 K HN 0.162 nan 8.250 nan 0.000 0.475 134 R N 2.641 123.153 120.500 0.021 0.000 2.357 134 R HA 0.303 4.642 4.340 -0.000 0.000 0.296 134 R C -0.542 175.773 176.300 0.025 0.000 1.052 134 R CA -0.489 55.624 56.100 0.023 0.000 0.988 134 R CB 0.582 30.893 30.300 0.019 0.000 1.025 134 R HN 0.555 nan 8.270 nan 0.000 0.469 135 V N -0.828 119.103 119.914 0.029 0.000 3.102 135 V HA 0.616 4.736 4.120 -0.000 0.000 0.312 135 V C -0.460 175.653 176.094 0.030 0.000 1.135 135 V CA -1.066 61.253 62.300 0.032 0.000 1.022 135 V CB 2.391 34.235 31.823 0.036 0.000 1.056 135 V HN 0.690 nan 8.190 nan 0.000 0.436 136 C N 2.570 121.889 119.300 0.032 0.000 2.351 136 C HA 0.767 5.227 4.460 -0.000 0.000 0.326 136 C C -0.091 174.916 174.990 0.029 0.000 1.272 136 C CA -0.548 58.486 59.018 0.028 0.000 1.650 136 C CB 0.233 27.990 27.740 0.027 0.000 2.257 136 C HN 0.824 nan 8.230 nan 0.000 0.505 137 L N 3.839 125.069 121.223 0.012 0.000 2.322 137 L HA 0.445 4.785 4.340 -0.000 0.000 0.281 137 L C 0.294 177.157 176.870 -0.013 0.000 1.014 137 L CA -0.336 54.499 54.840 -0.008 0.000 0.815 137 L CB 0.773 42.807 42.059 -0.043 0.000 1.247 137 L HN 0.697 nan 8.230 nan 0.000 0.421 138 N N 2.584 121.281 118.700 -0.005 0.000 2.483 138 N HA -0.013 4.727 4.740 -0.000 0.000 0.264 138 N C 0.608 176.094 175.510 -0.040 0.000 1.197 138 N CA 0.289 53.339 53.050 -0.000 0.000 0.927 138 N CB 1.327 39.828 38.487 0.022 0.000 1.065 138 N HN 0.718 nan 8.380 nan 0.000 0.461 139 Q N 2.357 122.137 119.800 -0.034 0.000 2.181 139 Q HA -0.206 4.134 4.340 -0.000 0.000 0.205 139 Q C 1.374 177.335 176.000 -0.065 0.000 0.980 139 Q CA 1.705 57.476 55.803 -0.053 0.000 0.862 139 Q CB 0.199 28.918 28.738 -0.031 0.000 0.905 139 Q HN 0.726 nan 8.270 nan 0.000 0.429 140 Q N -0.902 118.871 119.800 -0.045 0.000 2.096 140 Q HA -0.083 4.257 4.340 -0.000 0.000 0.197 140 Q C 1.799 177.761 176.000 -0.064 0.000 0.964 140 Q CA 1.750 57.526 55.803 -0.044 0.000 0.838 140 Q CB 0.230 28.954 28.738 -0.023 0.000 0.906 140 Q HN 0.392 nan 8.270 nan 0.000 0.444 141 T N -3.085 111.428 114.554 -0.067 0.000 3.003 141 T HA 0.295 4.645 4.350 -0.000 0.000 0.261 141 T C 0.829 175.459 174.700 -0.117 0.000 1.003 141 T CA -0.333 61.719 62.100 -0.079 0.000 0.917 141 T CB 0.286 69.120 68.868 -0.056 0.000 1.084 141 T HN 0.242 nan 8.240 nan 0.000 0.522 142 L N 0.805 121.944 121.223 -0.141 0.000 4.625 142 L HA -0.181 4.159 4.340 -0.000 0.000 0.428 142 L C 0.114 176.924 176.870 -0.100 0.000 1.129 142 L CA 0.418 55.148 54.840 -0.182 0.000 0.978 142 L CB -2.835 39.002 42.059 -0.370 0.000 2.043 142 L HN 0.374 nan 8.230 nan 0.000 0.847 143 T N 0.510 115.027 114.554 -0.061 0.000 2.932 143 T HA 0.236 4.586 4.350 -0.000 0.000 0.312 143 T C 0.689 175.387 174.700 -0.003 0.000 1.071 143 T CA -0.306 61.773 62.100 -0.035 0.000 1.128 143 T CB 1.588 70.432 68.868 -0.041 0.000 0.984 143 T HN 0.045 nan 8.240 nan 0.000 0.549 144 V N 4.832 124.751 119.914 0.008 0.000 2.415 144 V HA 0.075 4.195 4.120 -0.000 0.000 0.267 144 V C 1.284 177.425 176.094 0.078 0.000 1.042 144 V CA 0.129 62.451 62.300 0.036 0.000 1.000 144 V CB 0.618 32.461 31.823 0.034 0.000 1.015 144 V HN 0.871 nan 8.190 nan 0.000 0.478 145 V N 0.306 120.289 119.914 0.116 0.000 3.578 145 V HA 0.508 4.628 4.120 -0.000 0.000 0.290 145 V C 0.235 176.445 176.094 0.193 0.000 1.376 145 V CA 0.301 62.741 62.300 0.233 0.000 1.083 145 V CB 0.419 32.398 31.823 0.261 0.000 0.911 145 V HN 0.760 nan 8.190 nan 0.000 0.433 146 D N -1.096 119.370 120.400 0.110 0.000 2.683 146 D HA 0.496 5.136 4.640 -0.000 0.000 0.246 146 D C -1.554 174.779 176.300 0.054 0.000 1.238 146 D CA -0.097 53.949 54.000 0.076 0.000 0.759 146 D CB 2.706 43.532 40.800 0.043 0.000 1.349 146 D HN -0.047 nan 8.370 nan 0.000 0.426 147 V N 2.006 121.947 119.914 0.044 0.000 2.628 147 V HA 0.564 4.684 4.120 -0.000 0.000 0.306 147 V C 0.066 176.175 176.094 0.024 0.000 1.045 147 V CA -0.712 61.608 62.300 0.034 0.000 0.905 147 V CB 1.767 33.609 31.823 0.033 0.000 0.997 147 V HN 0.416 nan 8.190 nan 0.000 0.436 148 L N 5.468 126.703 121.223 0.020 0.000 2.334 148 L HA 0.552 4.892 4.340 -0.000 0.000 0.275 148 L C -1.690 175.188 176.870 0.013 0.000 1.036 148 L CA -1.554 53.295 54.840 0.015 0.000 0.807 148 L CB 1.758 43.825 42.059 0.014 0.000 1.231 148 L HN 0.520 nan 8.230 nan 0.000 0.438 149 P HA 0.000 nan 4.420 nan 0.000 0.216 149 P CA 0.000 63.105 63.100 0.009 0.000 0.800 149 P CB 0.000 31.704 31.700 0.006 0.000 0.726