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_H DATA FIRST_RESID 75 DATA SEQUENCE KENEILRREL DRXRVPPLIV GTVVDKVGER KVVVKSSTGP SFLVNVSHFV DATA SEQUENCE NPDDLAPGKR VCLNQQTLTV VDVLPEL 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 0.000 176.601 176.600 0.002 0.000 0.000 75 K CA 0.000 56.288 56.287 0.002 0.000 0.000 75 K CB 0.000 32.502 32.500 0.004 0.000 0.000 76 E N 1.954 122.154 120.200 -0.001 0.000 2.130 76 E HA -0.273 4.077 4.350 0.000 0.000 0.196 76 E C 1.554 178.153 176.600 -0.002 0.000 0.998 76 E CA 2.248 58.647 56.400 -0.002 0.000 0.806 76 E CB 0.202 29.899 29.700 -0.005 0.000 0.738 76 E HN 0.534 nan 8.360 nan 0.000 0.459 77 N N 0.638 119.336 118.700 -0.003 0.000 2.104 77 N HA -0.237 4.503 4.740 0.000 0.000 0.190 77 N C 1.422 176.936 175.510 0.006 0.000 1.024 77 N CA 1.449 54.498 53.050 -0.003 0.000 0.853 77 N CB -0.446 38.039 38.487 -0.003 0.000 1.008 77 N HN 0.211 nan 8.380 nan 0.000 0.424 78 E N 0.961 121.167 120.200 0.009 0.000 2.072 78 E HA 0.011 4.361 4.350 0.000 0.000 0.191 78 E C 2.342 178.953 176.600 0.018 0.000 0.985 78 E CA 0.451 56.860 56.400 0.016 0.000 0.801 78 E CB -0.252 29.456 29.700 0.013 0.000 0.750 78 E HN 0.509 nan 8.360 nan 0.000 0.452 79 I N 0.955 121.532 120.570 0.012 0.000 2.226 79 I HA -0.273 3.898 4.170 0.000 0.000 0.245 79 I C 2.467 178.594 176.117 0.016 0.000 1.100 79 I CA 0.874 62.181 61.300 0.013 0.000 1.374 79 I CB -0.269 37.736 38.000 0.008 0.000 1.057 79 I HN 0.038 nan 8.210 nan 0.000 0.413 80 L N 0.080 121.310 121.223 0.011 0.000 2.017 80 L HA -0.187 4.153 4.340 0.000 0.000 0.208 80 L C 2.807 179.695 176.870 0.029 0.000 1.073 80 L CA 1.417 56.263 54.840 0.010 0.000 0.745 80 L CB -0.590 41.463 42.059 -0.009 0.000 0.894 80 L HN 0.159 nan 8.230 nan 0.000 0.432 81 R N -0.289 120.232 120.500 0.036 0.000 2.081 81 R HA -0.193 4.147 4.340 0.000 0.000 0.235 81 R C 2.404 178.755 176.300 0.085 0.000 1.131 81 R CA 1.386 57.529 56.100 0.073 0.000 0.960 81 R CB -0.383 29.958 30.300 0.068 0.000 0.856 81 R HN 0.290 nan 8.270 nan 0.000 0.436 82 R N 1.048 121.581 120.500 0.055 0.000 2.091 82 R HA -0.158 4.183 4.340 0.000 0.000 0.238 82 R C 1.743 178.076 176.300 0.055 0.000 1.136 82 R CA 1.560 57.689 56.100 0.048 0.000 0.959 82 R CB 0.059 30.377 30.300 0.030 0.000 0.856 82 R HN 0.169 nan 8.270 nan 0.000 0.437 83 E N 0.614 120.846 120.200 0.053 0.000 2.106 83 E HA -0.168 4.183 4.350 0.000 0.000 0.192 83 E C 2.142 178.796 176.600 0.090 0.000 0.984 83 E CA 0.900 57.333 56.400 0.055 0.000 0.806 83 E CB -0.158 29.565 29.700 0.039 0.000 0.750 83 E HN 0.426 nan 8.360 nan 0.000 0.458 84 L N 1.276 122.576 121.223 0.128 0.000 2.017 84 L HA -0.200 4.140 4.340 0.000 0.000 0.208 84 L C 2.060 179.097 176.870 0.280 0.000 1.073 84 L CA 1.268 56.250 54.840 0.237 0.000 0.745 84 L CB -0.392 41.841 42.059 0.290 0.000 0.894 84 L HN -0.016 nan 8.230 nan 0.000 0.432 85 D N -0.537 119.981 120.400 0.197 0.000 2.178 85 D HA -0.127 4.513 4.640 0.000 0.000 0.201 85 D C 1.520 177.837 176.300 0.028 0.000 0.980 85 D CA 0.617 54.666 54.000 0.082 0.000 0.842 85 D CB -0.156 40.673 40.800 0.048 0.000 0.948 85 D HN 0.126 nan 8.370 nan 0.000 0.472 89 V N -0.368 119.504 119.914 -0.070 0.000 2.607 89 V HA 0.629 4.750 4.120 0.000 0.000 0.289 89 V C -2.254 173.810 176.094 -0.049 0.000 1.053 89 V CA -2.152 60.109 62.300 -0.064 0.000 0.996 89 V CB 0.713 32.509 31.823 -0.044 0.000 0.995 89 V HN -0.131 nan 8.190 nan 0.000 0.476 90 P HA 0.239 nan 4.420 nan 0.000 0.269 90 P C -2.438 174.845 177.300 -0.029 0.000 1.217 90 P CA -0.597 62.480 63.100 -0.038 0.000 0.783 90 P CB -0.315 31.363 31.700 -0.036 0.000 0.898 91 P HA 0.243 nan 4.420 nan 0.000 0.279 91 P C -1.155 176.128 177.300 -0.028 0.000 1.239 91 P CA 0.173 63.258 63.100 -0.025 0.000 0.789 91 P CB 0.791 32.479 31.700 -0.020 0.000 0.933 92 L N 2.643 123.848 121.223 -0.029 0.000 2.354 92 L HA 0.522 4.862 4.340 0.000 0.000 0.269 92 L C 0.570 177.423 176.870 -0.028 0.000 1.005 92 L CA -1.237 53.584 54.840 -0.031 0.000 0.819 92 L CB 1.875 43.913 42.059 -0.035 0.000 1.311 92 L HN 0.266 nan 8.230 nan 0.000 0.423 93 I N 1.957 122.508 120.570 -0.032 0.000 2.519 93 I HA 0.190 4.361 4.170 0.000 0.000 0.287 93 I C -0.152 175.953 176.117 -0.020 0.000 1.047 93 I CA -0.553 60.731 61.300 -0.027 0.000 1.381 93 I CB 1.690 39.666 38.000 -0.040 0.000 1.417 93 I HN 0.210 nan 8.210 nan 0.000 0.540 94 V N 5.334 125.242 119.914 -0.011 0.000 2.465 94 V HA 0.637 4.757 4.120 0.000 0.000 0.279 94 V C 0.615 176.712 176.094 0.005 0.000 1.045 94 V CA -0.115 62.182 62.300 -0.004 0.000 0.938 94 V CB 1.088 32.910 31.823 -0.002 0.000 0.986 94 V HN 0.975 nan 8.190 nan 0.000 0.467 95 G N 2.962 111.768 108.800 0.009 0.000 2.798 95 G HA2 0.709 4.669 3.960 0.000 0.000 0.286 95 G HA3 0.709 4.669 3.960 0.000 0.000 0.286 95 G C -0.983 173.931 174.900 0.023 0.000 1.389 95 G CA -0.509 44.604 45.100 0.023 0.000 0.894 95 G HN 0.543 nan 8.290 nan 0.000 0.488 96 T N 0.026 114.598 114.554 0.031 0.000 2.863 96 T HA 0.484 4.834 4.350 0.000 0.000 0.285 96 T C -0.215 174.503 174.700 0.031 0.000 1.009 96 T CA -0.335 61.781 62.100 0.026 0.000 0.989 96 T CB 1.909 70.791 68.868 0.024 0.000 1.004 96 T HN 0.369 nan 8.240 nan 0.000 0.455 97 V N 3.899 123.828 119.914 0.025 0.000 2.470 97 V HA 0.067 4.188 4.120 0.000 0.000 0.276 97 V C 1.290 177.398 176.094 0.024 0.000 1.040 97 V CA 0.131 62.447 62.300 0.026 0.000 1.008 97 V CB 0.986 32.822 31.823 0.021 0.000 0.990 97 V HN 0.852 nan 8.190 nan 0.000 0.477 98 V N 3.521 123.452 119.914 0.027 0.000 2.446 98 V HA 0.091 4.211 4.120 0.000 0.000 0.244 98 V C 0.457 176.561 176.094 0.017 0.000 1.039 98 V CA 1.559 63.871 62.300 0.021 0.000 1.045 98 V CB -0.252 31.585 31.823 0.022 0.000 0.681 98 V HN 1.158 nan 8.190 nan 0.000 0.459 99 D N -1.718 118.694 120.400 0.020 0.000 2.842 99 D HA 0.106 4.746 4.640 0.000 0.000 0.248 99 D C -1.305 175.006 176.300 0.019 0.000 1.140 99 D CA -0.684 53.326 54.000 0.016 0.000 0.728 99 D CB 0.982 41.789 40.800 0.013 0.000 1.595 99 D HN 0.131 nan 8.370 nan 0.000 0.450 100 K N 0.507 120.917 120.400 0.016 0.000 2.237 100 K HA 0.457 4.777 4.320 0.000 0.000 0.270 100 K C 0.545 177.154 176.600 0.015 0.000 1.015 100 K CA -0.685 55.612 56.287 0.017 0.000 0.949 100 K CB 2.094 34.602 32.500 0.014 0.000 0.976 100 K HN 0.226 nan 8.250 nan 0.000 0.472 101 V N 0.936 120.860 119.914 0.017 0.000 3.048 101 V HA 0.135 4.255 4.120 0.000 0.000 0.241 101 V C 0.797 176.899 176.094 0.013 0.000 1.129 101 V CA 1.128 63.436 62.300 0.015 0.000 1.128 101 V CB 0.776 32.609 31.823 0.018 0.000 0.849 101 V HN 0.987 nan 8.190 nan 0.000 0.475 102 G N -0.296 108.512 108.800 0.013 0.000 2.911 102 G HA2 0.390 4.350 3.960 0.000 0.000 0.299 102 G HA3 0.390 4.350 3.960 0.000 0.000 0.299 102 G C 0.158 175.065 174.900 0.011 0.000 1.283 102 G CA 0.432 45.539 45.100 0.011 0.000 0.805 102 G HN 0.088 nan 8.290 nan 0.000 0.548 103 E N -0.282 119.924 120.200 0.010 0.000 2.299 103 E HA 0.014 4.365 4.350 0.000 0.000 0.193 103 E C 1.436 178.043 176.600 0.012 0.000 0.998 103 E CA 0.456 56.862 56.400 0.010 0.000 0.851 103 E CB 0.394 30.099 29.700 0.008 0.000 0.795 103 E HN 0.461 nan 8.360 nan 0.000 0.492 104 R N 0.185 120.692 120.500 0.012 0.000 2.508 104 R HA 0.297 4.637 4.340 0.000 0.000 0.300 104 R C 0.116 176.427 176.300 0.018 0.000 0.970 104 R CA -0.020 56.089 56.100 0.014 0.000 1.102 104 R CB 0.815 31.121 30.300 0.011 0.000 1.246 104 R HN -0.068 nan 8.270 nan 0.000 0.539 105 K N 0.627 121.038 120.400 0.019 0.000 2.426 105 K HA 0.535 4.855 4.320 0.000 0.000 0.251 105 K C -1.608 175.008 176.600 0.026 0.000 0.941 105 K CA -0.682 55.619 56.287 0.024 0.000 0.808 105 K CB 3.269 35.783 32.500 0.024 0.000 1.265 105 K HN -0.225 nan 8.250 nan 0.000 0.432 106 V N 1.876 121.810 119.914 0.034 0.000 3.048 106 V HA 0.335 4.455 4.120 0.000 0.000 0.303 106 V C -1.480 174.643 176.094 0.049 0.000 1.214 106 V CA -0.792 61.529 62.300 0.035 0.000 0.984 106 V CB 2.348 34.190 31.823 0.031 0.000 1.054 106 V HN 0.481 nan 8.190 nan 0.000 0.430 107 V N 6.041 125.982 119.914 0.047 0.000 2.465 107 V HA 0.626 4.746 4.120 0.000 0.000 0.279 107 V C -0.093 176.041 176.094 0.065 0.000 1.045 107 V CA 0.061 62.397 62.300 0.059 0.000 0.938 107 V CB 1.503 33.349 31.823 0.039 0.000 0.986 107 V HN 0.927 nan 8.190 nan 0.000 0.467 108 V N 2.337 122.310 119.914 0.099 0.000 2.876 108 V HA 0.666 4.786 4.120 0.000 0.000 0.312 108 V C -0.597 175.573 176.094 0.128 0.000 1.085 108 V CA -1.233 61.123 62.300 0.094 0.000 0.945 108 V CB 1.899 33.772 31.823 0.084 0.000 1.017 108 V HN 0.797 nan 8.190 nan 0.000 0.428 109 K N 2.751 123.207 120.400 0.093 0.000 2.354 109 K HA 0.475 4.795 4.320 0.000 0.000 0.257 109 K C 0.234 176.895 176.600 0.102 0.000 1.062 109 K CA -0.057 56.288 56.287 0.097 0.000 0.971 109 K CB 0.907 33.439 32.500 0.053 0.000 1.305 109 K HN 1.014 nan 8.250 nan 0.000 0.449 110 S N 2.118 117.914 115.700 0.160 0.000 2.558 110 S HA -0.079 4.391 4.470 0.000 0.000 0.291 110 S C 1.267 175.916 174.600 0.081 0.000 1.306 110 S CA 0.334 58.602 58.200 0.114 0.000 1.056 110 S CB 0.461 63.753 63.200 0.154 0.000 0.836 110 S HN 0.765 nan 8.310 nan 0.000 0.504 111 S N 2.705 118.434 115.700 0.048 0.000 2.537 111 S HA -0.105 4.366 4.470 0.000 0.000 0.240 111 S C 1.702 176.327 174.600 0.041 0.000 0.981 111 S CA 1.153 59.374 58.200 0.036 0.000 0.948 111 S CB -1.022 62.191 63.200 0.021 0.000 0.759 111 S HN 0.965 nan 8.310 nan 0.000 0.531 112 T N -2.928 111.660 114.554 0.057 0.000 3.072 112 T HA 0.472 4.822 4.350 0.000 0.000 0.266 112 T C 1.541 176.286 174.700 0.075 0.000 1.127 112 T CA 1.020 63.157 62.100 0.062 0.000 1.107 112 T CB -0.270 68.640 68.868 0.071 0.000 0.910 112 T HN 0.921 nan 8.240 nan 0.000 0.513 113 G N 1.847 110.697 108.800 0.083 0.000 2.906 113 G HA2 -0.022 3.938 3.960 0.000 0.000 0.196 113 G HA3 -0.022 3.938 3.960 0.000 0.000 0.196 113 G C -2.338 172.597 174.900 0.057 0.000 2.215 113 G CA -0.271 44.866 45.100 0.062 0.000 1.518 113 G HN 0.671 nan 8.290 nan 0.000 0.495 114 P HA 0.529 nan 4.420 nan 0.000 0.274 114 P C -0.536 176.730 177.300 -0.056 0.000 1.246 114 P CA 0.262 63.326 63.100 -0.060 0.000 0.795 114 P CB 1.423 33.011 31.700 -0.187 0.000 1.006 115 S N 0.259 115.829 115.700 -0.218 0.000 2.489 115 S HA 0.630 5.100 4.470 0.000 0.000 0.291 115 S C -0.612 173.796 174.600 -0.319 0.000 1.151 115 S CA -0.171 57.961 58.200 -0.113 0.000 1.082 115 S CB -0.109 63.049 63.200 -0.070 0.000 1.019 115 S HN 0.266 nan 8.310 nan 0.000 0.492 116 F N 1.507 121.460 119.950 0.005 0.000 2.588 116 F HA 0.537 5.064 4.527 0.000 0.000 0.314 116 F C -0.469 175.335 175.800 0.007 0.000 1.069 116 F CA -1.060 56.944 58.000 0.006 0.000 0.931 116 F CB 1.236 40.240 39.000 0.007 0.000 1.260 116 F HN 0.308 nan 8.300 nan 0.000 0.465 117 L N 4.520 125.863 121.223 0.201 0.000 2.257 117 L HA 0.782 5.122 4.340 0.000 0.000 0.290 117 L C -0.655 176.291 176.870 0.127 0.000 1.044 117 L CA -0.527 54.384 54.840 0.118 0.000 0.810 117 L CB 0.632 42.735 42.059 0.073 0.000 1.193 117 L HN 0.460 nan 8.230 nan 0.000 0.425 118 V N 2.149 122.118 119.914 0.092 0.000 3.126 118 V HA 0.705 4.825 4.120 0.000 0.000 0.314 118 V C -0.372 175.746 176.094 0.041 0.000 1.138 118 V CA -1.041 61.295 62.300 0.059 0.000 1.034 118 V CB 1.972 33.816 31.823 0.036 0.000 1.075 118 V HN 0.738 nan 8.190 nan 0.000 0.442 119 N N 0.732 119.450 118.700 0.030 0.000 2.518 119 N HA 0.510 5.250 4.740 0.000 0.000 0.283 119 N C -0.614 174.912 175.510 0.027 0.000 1.119 119 N CA -0.251 52.815 53.050 0.027 0.000 0.983 119 N CB 1.775 40.276 38.487 0.024 0.000 1.139 119 N HN 0.665 nan 8.380 nan 0.000 0.465 120 V N 1.758 121.687 119.914 0.026 0.000 2.406 120 V HA 0.139 4.260 4.120 0.000 0.000 0.272 120 V C 0.948 177.058 176.094 0.026 0.000 1.043 120 V CA -0.632 61.683 62.300 0.026 0.000 0.915 120 V CB 0.673 32.509 31.823 0.022 0.000 0.988 120 V HN 0.784 nan 8.190 nan 0.000 0.466 121 S N 4.348 120.064 115.700 0.028 0.000 2.608 121 S HA 0.093 4.563 4.470 0.000 0.000 0.261 121 S C 1.259 175.826 174.600 -0.055 0.000 1.314 121 S CA 0.044 58.251 58.200 0.012 0.000 0.992 121 S CB 0.381 63.590 63.200 0.015 0.000 0.935 121 S HN 0.903 nan 8.310 nan 0.000 0.564 122 H N 0.059 119.004 119.070 -0.209 0.000 2.559 122 H HA 0.068 4.624 4.556 0.000 0.000 0.273 122 H C 0.983 176.199 175.328 -0.187 0.000 1.000 122 H CA 0.595 56.511 56.048 -0.219 0.000 1.195 122 H CB -0.726 28.855 29.762 -0.303 0.000 1.368 122 H HN 0.697 nan 8.280 nan 0.000 0.592 123 F N 0.988 120.622 119.950 -0.526 0.000 2.661 123 F HA 0.102 4.629 4.527 0.000 0.000 0.298 123 F C 0.817 176.527 175.800 -0.150 0.000 1.137 123 F CA -0.213 57.577 58.000 -0.350 0.000 1.454 123 F CB 0.622 39.422 39.000 -0.332 0.000 1.103 123 F HN -0.043 nan 8.300 nan 0.000 0.577 124 V N 0.496 120.435 119.914 0.043 0.000 2.581 124 V HA 0.183 4.303 4.120 0.000 0.000 0.303 124 V C -0.414 175.694 176.094 0.024 0.000 1.041 124 V CA -1.084 61.239 62.300 0.038 0.000 0.907 124 V CB 1.715 33.558 31.823 0.033 0.000 0.994 124 V HN -0.008 nan 8.190 nan 0.000 0.442 125 N N 5.586 124.301 118.700 0.024 0.000 2.406 125 N HA 0.286 5.026 4.740 0.000 0.000 0.251 125 N C -1.774 173.746 175.510 0.017 0.000 1.069 125 N CA -2.012 51.050 53.050 0.020 0.000 0.947 125 N CB 1.692 40.191 38.487 0.019 0.000 1.111 125 N HN 0.226 nan 8.380 nan 0.000 0.497 126 P HA -0.144 nan 4.420 nan 0.000 0.217 126 P C 0.232 177.539 177.300 0.013 0.000 1.148 126 P CA 1.200 64.308 63.100 0.015 0.000 0.834 126 P CB 0.290 31.998 31.700 0.013 0.000 0.783 127 D N -1.008 119.400 120.400 0.012 0.000 2.350 127 D HA -0.109 4.531 4.640 0.000 0.000 0.216 127 D C 1.015 177.321 176.300 0.010 0.000 0.968 127 D CA 0.880 54.886 54.000 0.010 0.000 0.894 127 D CB -0.408 40.397 40.800 0.010 0.000 0.909 127 D HN 0.291 nan 8.370 nan 0.000 0.520 128 D N 0.201 120.608 120.400 0.011 0.000 2.349 128 D HA 0.042 4.682 4.640 0.000 0.000 0.215 128 D C 0.649 176.955 176.300 0.011 0.000 1.016 128 D CA 0.122 54.128 54.000 0.010 0.000 0.870 128 D CB 0.794 41.601 40.800 0.011 0.000 0.917 128 D HN 0.227 nan 8.370 nan 0.000 0.524 129 L N 1.282 122.512 121.223 0.012 0.000 2.260 129 L HA 0.502 4.842 4.340 0.000 0.000 0.289 129 L C 0.095 176.972 176.870 0.012 0.000 1.057 129 L CA -0.465 54.382 54.840 0.013 0.000 0.811 129 L CB 1.359 43.427 42.059 0.015 0.000 1.184 129 L HN -0.182 nan 8.230 nan 0.000 0.429 130 A N 5.896 128.723 122.820 0.011 0.000 2.498 130 A HA 0.871 5.191 4.320 0.000 0.000 0.298 130 A C -2.670 174.921 177.584 0.011 0.000 1.075 130 A CA -1.635 50.408 52.037 0.010 0.000 0.714 130 A CB 1.620 20.625 19.000 0.009 0.000 1.299 130 A HN 0.408 nan 8.150 nan 0.000 0.407 131 P HA 0.194 nan 4.420 nan 0.000 0.265 131 P C 0.990 178.297 177.300 0.011 0.000 1.187 131 P CA 1.958 65.065 63.100 0.011 0.000 0.766 131 P CB 0.698 32.404 31.700 0.010 0.000 0.820 132 G N 1.296 110.104 108.800 0.012 0.000 2.253 132 G HA2 -0.257 3.703 3.960 0.000 0.000 0.251 132 G HA3 -0.257 3.703 3.960 0.000 0.000 0.251 132 G C 0.312 175.218 174.900 0.010 0.000 0.998 132 G CA 0.267 45.373 45.100 0.011 0.000 0.621 132 G HN 0.646 nan 8.290 nan 0.000 0.524 133 K N 1.512 121.918 120.400 0.011 0.000 2.401 133 K HA 0.484 4.805 4.320 0.000 0.000 0.278 133 K C 0.927 177.533 176.600 0.011 0.000 1.018 133 K CA -0.070 56.222 56.287 0.010 0.000 0.981 133 K CB 0.251 32.758 32.500 0.010 0.000 0.933 133 K HN 0.363 nan 8.250 nan 0.000 0.477 134 R N 2.079 122.583 120.500 0.008 0.000 2.357 134 R HA 0.340 4.680 4.340 0.000 0.000 0.296 134 R C -0.494 175.809 176.300 0.006 0.000 1.052 134 R CA -0.664 55.441 56.100 0.007 0.000 0.988 134 R CB 0.728 31.031 30.300 0.004 0.000 1.025 134 R HN 0.479 nan 8.270 nan 0.000 0.469 135 V N -1.062 118.855 119.914 0.006 0.000 3.130 135 V HA 0.531 4.651 4.120 0.000 0.000 0.310 135 V C -0.498 175.595 176.094 -0.002 0.000 1.158 135 V CA -1.136 61.166 62.300 0.003 0.000 1.029 135 V CB 2.075 33.903 31.823 0.009 0.000 1.057 135 V HN 0.765 nan 8.190 nan 0.000 0.436 136 C N 2.845 122.141 119.300 -0.008 0.000 2.295 136 C HA 0.779 5.240 4.460 0.000 0.000 0.331 136 C C 0.001 174.982 174.990 -0.015 0.000 1.280 136 C CA -0.454 58.555 59.018 -0.016 0.000 1.746 136 C CB -0.170 27.555 27.740 -0.025 0.000 2.328 136 C HN 0.787 nan 8.230 nan 0.000 0.521 137 L N 3.853 125.063 121.223 -0.023 0.000 2.346 137 L HA 0.475 4.815 4.340 0.000 0.000 0.276 137 L C 0.396 177.242 176.870 -0.039 0.000 1.006 137 L CA -0.412 54.409 54.840 -0.032 0.000 0.817 137 L CB 0.726 42.753 42.059 -0.053 0.000 1.272 137 L HN 0.684 nan 8.230 nan 0.000 0.421 138 N N 2.341 121.022 118.700 -0.032 0.000 2.458 138 N HA -0.061 4.679 4.740 0.000 0.000 0.258 138 N C 0.854 176.331 175.510 -0.054 0.000 1.219 138 N CA 0.030 53.062 53.050 -0.029 0.000 0.902 138 N CB 1.198 39.679 38.487 -0.010 0.000 1.076 138 N HN 0.842 nan 8.380 nan 0.000 0.455 139 Q N 2.223 121.995 119.800 -0.047 0.000 2.364 139 Q HA -0.160 4.180 4.340 0.000 0.000 0.207 139 Q C 0.842 176.802 176.000 -0.068 0.000 0.970 139 Q CA 1.275 57.043 55.803 -0.057 0.000 0.888 139 Q CB 0.039 28.753 28.738 -0.039 0.000 0.951 139 Q HN 0.698 nan 8.270 nan 0.000 0.469 140 Q N 0.464 120.230 119.800 -0.056 0.000 2.324 140 Q HA 0.015 4.356 4.340 0.000 0.000 0.207 140 Q C 1.508 177.464 176.000 -0.073 0.000 0.928 140 Q CA 1.515 57.285 55.803 -0.054 0.000 0.890 140 Q CB 0.771 29.492 28.738 -0.028 0.000 1.001 140 Q HN 0.600 nan 8.270 nan 0.000 0.517 141 T N -2.767 111.744 114.554 -0.070 0.000 3.010 141 T HA 0.269 4.620 4.350 0.000 0.000 0.257 141 T C 0.844 175.474 174.700 -0.117 0.000 1.020 141 T CA -0.288 61.767 62.100 -0.074 0.000 0.938 141 T CB 0.262 69.112 68.868 -0.030 0.000 1.049 141 T HN 0.225 nan 8.240 nan 0.000 0.522 142 L N 0.963 122.107 121.223 -0.133 0.000 4.429 142 L HA -0.175 4.165 4.340 0.000 0.000 0.422 142 L C 0.673 177.498 176.870 -0.074 0.000 1.149 142 L CA 0.417 55.166 54.840 -0.152 0.000 0.972 142 L CB -2.908 38.964 42.059 -0.311 0.000 2.059 142 L HN 0.499 nan 8.230 nan 0.000 0.870 143 T N 0.288 114.822 114.554 -0.034 0.000 2.940 143 T HA 0.343 4.694 4.350 0.000 0.000 0.309 143 T C 0.545 175.251 174.700 0.011 0.000 1.056 143 T CA -0.238 61.863 62.100 0.002 0.000 1.137 143 T CB 0.770 69.654 68.868 0.026 0.000 0.976 143 T HN 0.111 nan 8.240 nan 0.000 0.547 144 V N 7.221 127.147 119.914 0.020 0.000 2.446 144 V HA 0.121 4.241 4.120 0.000 0.000 0.276 144 V C 1.379 177.501 176.094 0.047 0.000 1.030 144 V CA 0.307 62.621 62.300 0.024 0.000 1.033 144 V CB 0.666 32.503 31.823 0.023 0.000 0.993 144 V HN 0.881 nan 8.190 nan 0.000 0.477 145 V N 0.091 120.031 119.914 0.043 0.000 3.645 145 V HA 0.508 4.628 4.120 0.000 0.000 0.275 145 V C 0.257 176.369 176.094 0.031 0.000 1.356 145 V CA 0.440 62.787 62.300 0.077 0.000 1.051 145 V CB 0.572 32.424 31.823 0.048 0.000 0.828 145 V HN 0.775 nan 8.190 nan 0.000 0.441 146 D N -1.308 119.097 120.400 0.007 0.000 2.694 146 D HA 0.490 5.130 4.640 0.000 0.000 0.260 146 D C -1.585 174.713 176.300 -0.003 0.000 1.250 146 D CA -0.101 53.894 54.000 -0.008 0.000 0.763 146 D CB 2.576 43.350 40.800 -0.044 0.000 1.311 146 D HN -0.042 nan 8.370 nan 0.000 0.420 147 V N 1.731 121.643 119.914 -0.004 0.000 2.628 147 V HA 0.558 4.679 4.120 0.000 0.000 0.306 147 V C 0.103 176.193 176.094 -0.006 0.000 1.045 147 V CA -0.667 61.632 62.300 -0.001 0.000 0.905 147 V CB 1.651 33.477 31.823 0.004 0.000 0.997 147 V HN 0.408 nan 8.190 nan 0.000 0.436 148 L N 5.989 127.209 121.223 -0.005 0.000 2.334 148 L HA 0.557 4.897 4.340 0.000 0.000 0.275 148 L C -1.968 174.899 176.870 -0.004 0.000 1.036 148 L CA -1.633 53.203 54.840 -0.007 0.000 0.807 148 L CB 1.941 43.996 42.059 -0.007 0.000 1.231 148 L HN 0.482 nan 8.230 nan 0.000 0.438 149 P HA 0.113 nan 4.420 nan 0.000 0.274 149 P C -1.049 176.250 177.300 -0.002 0.000 1.237 149 P CA -0.475 62.623 63.100 -0.003 0.000 0.793 149 P CB 0.630 32.327 31.700 -0.005 0.000 0.977 150 E N 0.942 121.142 120.200 -0.001 0.000 2.390 150 E HA 0.199 4.549 4.350 0.000 0.000 0.261 150 E C 0.342 176.942 176.600 -0.000 0.000 1.076 150 E CA -0.559 55.841 56.400 0.000 0.000 0.905 150 E CB 0.483 30.184 29.700 0.001 0.000 0.984 150 E HN 0.357 nan 8.360 nan 0.000 0.427 151 L N 0.000 121.223 121.223 -0.000 0.000 0.000 151 L HA 0.000 4.340 4.340 0.000 0.000 0.000 151 L CA 0.000 54.840 54.840 -0.001 0.000 0.000 151 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 151 L HN 0.000 nan 8.230 nan 0.000 0.000