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 1u2m_1_A DATA FIRST_RESID 19 DATA SEQUENCE GXADKIAIVN XGSLFQQVAQ KTGVSNTLEX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXRARR SNEERGKLVT DATA SEQUENCE RIQTAVKSVA NSQDIDLVVD ANAVAYNSSD VKDITADVLK QVK 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 19 G C 0.000 174.901 174.900 0.002 0.000 0.946 19 G CA 0.000 45.101 45.100 0.002 0.000 0.502 22 D N 0.382 120.781 120.400 -0.002 0.000 2.370 22 D HA 0.132 4.772 4.640 0.000 0.000 0.230 22 D C 0.363 176.660 176.300 -0.005 0.000 1.143 22 D CA 0.099 54.096 54.000 -0.005 0.000 0.834 22 D CB 0.269 41.066 40.800 -0.004 0.000 0.944 22 D HN 0.244 nan 8.370 nan 0.000 0.504 23 K N 0.370 120.767 120.400 -0.004 0.000 2.374 23 K HA 0.281 4.601 4.320 0.000 0.000 0.196 23 K C 0.644 177.242 176.600 -0.005 0.000 1.023 23 K CA -0.131 56.154 56.287 -0.003 0.000 1.103 23 K CB 1.243 33.742 32.500 -0.002 0.000 0.848 23 K HN 0.332 nan 8.250 nan 0.000 0.528 24 I N 0.929 121.495 120.570 -0.007 0.000 2.433 24 I HA 0.373 4.543 4.170 0.000 0.000 0.292 24 I C -0.320 175.789 176.117 -0.013 0.000 1.001 24 I CA -0.894 60.401 61.300 -0.009 0.000 1.119 24 I CB 1.937 39.932 38.000 -0.008 0.000 1.289 24 I HN -0.146 nan 8.210 nan 0.000 0.438 25 A N 6.829 129.641 122.820 -0.013 0.000 2.486 25 A HA 0.909 5.229 4.320 0.000 0.000 0.289 25 A C -1.023 176.550 177.584 -0.019 0.000 1.176 25 A CA -0.596 51.431 52.037 -0.018 0.000 0.757 25 A CB 1.616 20.608 19.000 -0.014 0.000 1.337 25 A HN 0.620 nan 8.150 nan 0.000 0.423 26 I N -0.031 120.526 120.570 -0.023 0.000 2.569 26 I HA 0.625 4.795 4.170 0.000 0.000 0.296 26 I C -1.022 175.086 176.117 -0.015 0.000 1.028 26 I CA -0.971 60.315 61.300 -0.022 0.000 1.082 26 I CB 2.060 40.039 38.000 -0.036 0.000 1.264 26 I HN 0.413 nan 8.210 nan 0.000 0.429 27 V N 6.037 125.946 119.914 -0.009 0.000 2.808 27 V HA 0.467 4.587 4.120 0.000 0.000 0.308 27 V C -0.912 175.183 176.094 0.003 0.000 1.099 27 V CA -0.426 61.873 62.300 -0.002 0.000 0.920 27 V CB 2.157 33.983 31.823 0.004 0.000 1.014 27 V HN 0.809 nan 8.190 nan 0.000 0.425 31 S N 0.470 116.211 115.700 0.069 0.000 2.370 31 S HA 0.001 4.471 4.470 0.000 0.000 0.226 31 S C 2.462 177.105 174.600 0.071 0.000 1.033 31 S CA 1.787 60.023 58.200 0.060 0.000 1.011 31 S CB -0.338 62.883 63.200 0.035 0.000 0.852 31 S HN 0.305 nan 8.310 nan 0.000 0.457 32 L N -0.326 120.943 121.223 0.078 0.000 2.017 32 L HA -0.013 4.327 4.340 0.000 0.000 0.208 32 L C 2.354 179.275 176.870 0.085 0.000 1.073 32 L CA 1.765 56.645 54.840 0.067 0.000 0.745 32 L CB -0.620 41.477 42.059 0.064 0.000 0.894 32 L HN 0.390 nan 8.230 nan 0.000 0.432 33 F N 0.407 120.355 119.950 -0.003 0.000 2.171 33 F HA -0.274 4.253 4.527 0.000 0.000 0.300 33 F C 2.737 178.536 175.800 -0.002 0.000 1.090 33 F CA 1.712 59.711 58.000 -0.002 0.000 1.293 33 F CB -0.127 38.871 39.000 -0.002 0.000 1.013 33 F HN 0.102 nan 8.300 nan 0.000 0.486 34 Q N 0.099 120.009 119.800 0.182 0.000 2.020 34 Q HA -0.218 4.122 4.340 0.000 0.000 0.198 34 Q C 2.166 178.156 176.000 -0.017 0.000 0.974 34 Q CA 1.764 57.623 55.803 0.093 0.000 0.829 34 Q CB -0.266 28.537 28.738 0.108 0.000 0.894 34 Q HN 0.561 nan 8.270 nan 0.000 0.433 35 Q N -0.222 119.573 119.800 -0.009 0.000 2.020 35 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 35 Q C 2.236 178.195 176.000 -0.068 0.000 0.982 35 Q CA 1.827 57.613 55.803 -0.028 0.000 0.838 35 Q CB -0.085 28.645 28.738 -0.012 0.000 0.899 35 Q HN 0.256 nan 8.270 nan 0.000 0.423 36 V N 1.117 120.972 119.914 -0.099 0.000 2.594 36 V HA -0.265 3.855 4.120 0.000 0.000 0.253 36 V C 2.210 178.188 176.094 -0.193 0.000 1.069 36 V CA 1.650 63.870 62.300 -0.133 0.000 1.082 36 V CB -0.994 30.743 31.823 -0.144 0.000 0.680 36 V HN 0.378 nan 8.190 nan 0.000 0.469 37 A N -0.596 122.060 122.820 -0.273 0.000 1.873 37 A HA -0.271 4.049 4.320 0.000 0.000 0.215 37 A C 2.269 179.768 177.584 -0.142 0.000 1.186 37 A CA 1.894 53.760 52.037 -0.286 0.000 0.616 37 A CB -0.508 18.277 19.000 -0.358 0.000 0.823 37 A HN 0.555 nan 8.150 nan 0.000 0.442 38 Q N -0.295 119.447 119.800 -0.096 0.000 2.050 38 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 38 Q C 2.138 178.106 176.000 -0.052 0.000 0.980 38 Q CA 2.067 57.837 55.803 -0.055 0.000 0.840 38 Q CB -0.170 28.547 28.738 -0.034 0.000 0.898 38 Q HN 0.652 nan 8.270 nan 0.000 0.424 39 K N -0.429 119.936 120.400 -0.058 0.000 2.209 39 K HA -0.112 4.208 4.320 0.000 0.000 0.204 39 K C 1.658 178.228 176.600 -0.050 0.000 1.048 39 K CA 1.662 57.920 56.287 -0.048 0.000 0.940 39 K CB 0.022 32.495 32.500 -0.046 0.000 0.729 39 K HN 0.390 nan 8.250 nan 0.000 0.451 40 T N -3.387 111.126 114.554 -0.068 0.000 3.086 40 T HA 0.163 4.513 4.350 0.000 0.000 0.250 40 T C 1.036 175.704 174.700 -0.053 0.000 1.074 40 T CA 0.248 62.311 62.100 -0.062 0.000 0.988 40 T CB 0.294 69.115 68.868 -0.079 0.000 0.988 40 T HN 0.272 nan 8.240 nan 0.000 0.530 41 G N 1.378 110.147 108.800 -0.053 0.000 2.421 41 G HA2 -0.256 3.704 3.960 0.000 0.000 0.300 41 G HA3 -0.256 3.704 3.960 0.000 0.000 0.300 41 G C 0.823 175.700 174.900 -0.037 0.000 0.974 41 G CA 0.413 45.490 45.100 -0.039 0.000 1.062 41 G HN 0.664 nan 8.290 nan 0.000 0.514 42 V N -0.468 119.415 119.914 -0.052 0.000 2.759 42 V HA -0.121 3.999 4.120 0.000 0.000 0.256 42 V C 2.559 178.642 176.094 -0.020 0.000 1.080 42 V CA 2.963 65.237 62.300 -0.042 0.000 1.101 42 V CB -0.116 31.668 31.823 -0.066 0.000 0.698 42 V HN 0.562 nan 8.190 nan 0.000 0.477 43 S N 1.001 116.691 115.700 -0.016 0.000 2.335 43 S HA -0.128 4.342 4.470 0.000 0.000 0.217 43 S C 1.714 176.313 174.600 -0.001 0.000 1.032 43 S CA 1.464 59.664 58.200 -0.000 0.000 0.985 43 S CB -0.494 62.709 63.200 0.005 0.000 0.896 43 S HN 0.724 nan 8.310 nan 0.000 0.445 44 N N 1.461 120.158 118.700 -0.005 0.000 2.334 44 N HA -0.076 4.664 4.740 0.000 0.000 0.187 44 N C 0.632 176.139 175.510 -0.004 0.000 1.016 44 N CA 0.964 54.011 53.050 -0.004 0.000 0.879 44 N CB -0.597 37.886 38.487 -0.007 0.000 0.965 44 N HN 0.314 nan 8.380 nan 0.000 0.438 45 T N 2.072 116.622 114.554 -0.007 0.000 3.609 45 T HA 0.087 4.437 4.350 0.000 0.000 0.245 45 T C 1.562 176.262 174.700 -0.001 0.000 0.980 45 T CA -0.035 62.062 62.100 -0.006 0.000 0.940 45 T CB -0.330 68.532 68.868 -0.010 0.000 1.105 45 T HN 0.224 nan 8.240 nan 0.000 0.627 46 L N -1.773 119.450 121.223 0.001 0.000 2.425 46 L HA 0.554 4.894 4.340 0.000 0.000 0.215 46 L C 1.064 177.936 176.870 0.003 0.000 1.065 46 L CA 0.070 54.912 54.840 0.004 0.000 0.842 46 L CB -1.242 40.821 42.059 0.006 0.000 1.033 46 L HN 0.112 nan 8.230 nan 0.000 0.474 106 A N 1.001 123.827 122.820 0.011 0.000 1.993 106 A HA 0.050 4.370 4.320 0.000 0.000 0.207 106 A C 1.743 179.335 177.584 0.013 0.000 1.224 106 A CA 0.328 52.372 52.037 0.011 0.000 0.749 106 A CB -0.097 18.907 19.000 0.008 0.000 0.884 106 A HN 0.367 nan 8.150 nan 0.000 0.467 107 R N -1.437 119.069 120.500 0.011 0.000 2.339 107 R HA 0.133 4.473 4.340 0.000 0.000 0.199 107 R C 1.161 177.469 176.300 0.014 0.000 1.018 107 R CA 0.683 56.790 56.100 0.011 0.000 1.036 107 R CB -0.012 30.293 30.300 0.009 0.000 0.899 107 R HN 0.149 nan 8.270 nan 0.000 0.473 108 R N -0.473 120.037 120.500 0.016 0.000 2.412 108 R HA 0.153 4.493 4.340 0.000 0.000 0.212 108 R C 1.769 178.085 176.300 0.025 0.000 0.878 108 R CA 0.596 56.707 56.100 0.018 0.000 1.022 108 R CB -0.044 30.265 30.300 0.014 0.000 1.265 108 R HN 0.158 nan 8.270 nan 0.000 0.620 109 S N 1.043 116.760 115.700 0.028 0.000 2.446 109 S HA -0.080 4.390 4.470 0.000 0.000 0.225 109 S C 1.693 176.325 174.600 0.053 0.000 1.016 109 S CA 1.422 59.646 58.200 0.040 0.000 0.943 109 S CB -0.160 63.060 63.200 0.035 0.000 0.786 109 S HN 0.533 nan 8.310 nan 0.000 0.508 110 N N 0.362 119.086 118.700 0.040 0.000 2.395 110 N HA 0.125 4.865 4.740 0.000 0.000 0.175 110 N C 1.732 177.270 175.510 0.047 0.000 1.029 110 N CA 1.260 54.335 53.050 0.040 0.000 0.897 110 N CB -1.112 37.389 38.487 0.022 0.000 0.991 110 N HN 0.736 nan 8.380 nan 0.000 0.441 111 E N 0.922 121.145 120.200 0.039 0.000 2.072 111 E HA -0.105 4.245 4.350 0.000 0.000 0.190 111 E C 1.771 178.399 176.600 0.045 0.000 0.982 111 E CA 1.083 57.504 56.400 0.035 0.000 0.803 111 E CB -0.576 29.138 29.700 0.024 0.000 0.755 111 E HN 0.659 nan 8.360 nan 0.000 0.453 112 E N -0.230 119.999 120.200 0.048 0.000 2.204 112 E HA -0.129 4.221 4.350 0.000 0.000 0.194 112 E C 2.199 178.853 176.600 0.089 0.000 0.989 112 E CA 1.306 57.733 56.400 0.045 0.000 0.824 112 E CB -0.051 29.667 29.700 0.030 0.000 0.756 112 E HN 0.465 nan 8.360 nan 0.000 0.477 113 R N 0.775 121.365 120.500 0.151 0.000 2.062 113 R HA -0.070 4.270 4.340 0.000 0.000 0.231 113 R C 2.333 178.792 176.300 0.264 0.000 1.136 113 R CA 2.016 58.300 56.100 0.306 0.000 0.948 113 R CB -1.098 29.326 30.300 0.206 0.000 0.845 113 R HN 0.142 nan 8.270 nan 0.000 0.430 114 G N -0.337 108.544 108.800 0.135 0.000 2.440 114 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 114 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 114 G C 1.810 176.763 174.900 0.089 0.000 1.154 114 G CA 1.598 46.756 45.100 0.098 0.000 0.767 114 G HN 0.597 nan 8.290 nan 0.000 0.552 115 K N 0.088 120.528 120.400 0.066 0.000 2.103 115 K HA 0.069 4.389 4.320 0.000 0.000 0.207 115 K C 2.349 178.967 176.600 0.030 0.000 1.048 115 K CA 1.692 58.001 56.287 0.037 0.000 0.930 115 K CB -0.734 31.776 32.500 0.018 0.000 0.716 115 K HN 0.259 nan 8.250 nan 0.000 0.444 116 L N 0.239 121.483 121.223 0.036 0.000 2.109 116 L HA -0.023 4.317 4.340 0.000 0.000 0.207 116 L C 2.585 179.502 176.870 0.077 0.000 1.086 116 L CA 0.892 55.722 54.840 -0.017 0.000 0.760 116 L CB -0.191 41.734 42.059 -0.222 0.000 0.910 116 L HN 0.216 nan 8.230 nan 0.000 0.437 117 V N -0.850 119.172 119.914 0.180 0.000 2.287 117 V HA -0.330 3.790 4.120 0.000 0.000 0.248 117 V C 2.446 178.590 176.094 0.084 0.000 1.053 117 V CA 2.297 64.696 62.300 0.166 0.000 1.027 117 V CB -0.840 31.067 31.823 0.141 0.000 0.646 117 V HN 0.485 nan 8.190 nan 0.000 0.447 118 T N -0.426 114.164 114.554 0.061 0.000 2.720 118 T HA -0.224 4.126 4.350 0.000 0.000 0.268 118 T C 2.052 176.768 174.700 0.027 0.000 1.037 118 T CA 1.653 63.775 62.100 0.036 0.000 1.144 118 T CB -0.257 68.628 68.868 0.028 0.000 0.864 118 T HN 0.422 nan 8.240 nan 0.000 0.444 119 R N 0.199 120.712 120.500 0.022 0.000 2.092 119 R HA 0.088 4.428 4.340 0.000 0.000 0.231 119 R C 2.401 178.709 176.300 0.012 0.000 1.119 119 R CA 1.071 57.176 56.100 0.008 0.000 0.970 119 R CB -0.382 29.913 30.300 -0.008 0.000 0.864 119 R HN 0.403 nan 8.270 nan 0.000 0.440 120 I N 0.605 121.191 120.570 0.026 0.000 2.286 120 I HA -0.246 3.924 4.170 0.000 0.000 0.245 120 I C 2.293 178.427 176.117 0.029 0.000 1.104 120 I CA 1.240 62.559 61.300 0.032 0.000 1.397 120 I CB -0.198 37.839 38.000 0.062 0.000 1.072 120 I HN 0.214 nan 8.210 nan 0.000 0.417 121 Q N 0.015 119.835 119.800 0.033 0.000 2.170 121 Q HA -0.162 4.178 4.340 0.000 0.000 0.203 121 Q C 2.170 178.179 176.000 0.016 0.000 0.976 121 Q CA 1.819 57.636 55.803 0.024 0.000 0.858 121 Q CB -0.130 28.622 28.738 0.025 0.000 0.907 121 Q HN 0.494 nan 8.270 nan 0.000 0.433 122 T N 0.625 115.187 114.554 0.014 0.000 2.777 122 T HA -0.119 4.231 4.350 0.000 0.000 0.266 122 T C 1.862 176.566 174.700 0.006 0.000 1.040 122 T CA 1.199 63.304 62.100 0.009 0.000 1.141 122 T CB -0.173 68.699 68.868 0.006 0.000 0.868 122 T HN 0.372 nan 8.240 nan 0.000 0.444 123 A N 0.889 123.713 122.820 0.007 0.000 1.930 123 A HA 0.008 4.328 4.320 0.000 0.000 0.217 123 A C 2.558 180.145 177.584 0.005 0.000 1.175 123 A CA 1.019 53.058 52.037 0.004 0.000 0.627 123 A CB -0.906 18.096 19.000 0.003 0.000 0.815 123 A HN 0.342 nan 8.150 nan 0.000 0.443 124 V N 0.408 120.327 119.914 0.009 0.000 2.295 124 V HA -0.295 3.825 4.120 0.000 0.000 0.246 124 V C 2.552 178.650 176.094 0.005 0.000 1.049 124 V CA 2.448 64.752 62.300 0.008 0.000 1.024 124 V CB -0.655 31.175 31.823 0.011 0.000 0.648 124 V HN 0.716 nan 8.190 nan 0.000 0.447 125 K N 0.029 120.432 120.400 0.006 0.000 2.063 125 K HA -0.224 4.096 4.320 0.000 0.000 0.208 125 K C 2.481 179.082 176.600 0.002 0.000 1.048 125 K CA 1.875 58.164 56.287 0.004 0.000 0.928 125 K CB -0.351 32.152 32.500 0.005 0.000 0.713 125 K HN 0.424 nan 8.250 nan 0.000 0.442 126 S N -0.120 115.581 115.700 0.002 0.000 2.368 126 S HA -0.100 4.370 4.470 0.000 0.000 0.225 126 S C 1.909 176.509 174.600 0.000 0.000 1.030 126 S CA 1.389 59.589 58.200 0.001 0.000 0.999 126 S CB -0.198 63.003 63.200 0.001 0.000 0.844 126 S HN 0.222 nan 8.310 nan 0.000 0.459 127 V N 2.062 121.976 119.914 0.000 0.000 2.453 127 V HA -0.030 4.090 4.120 0.000 0.000 0.247 127 V C 2.933 179.026 176.094 -0.001 0.000 1.048 127 V CA 1.524 63.824 62.300 -0.001 0.000 1.049 127 V CB -1.335 30.488 31.823 -0.001 0.000 0.672 127 V HN 0.625 nan 8.190 nan 0.000 0.457 128 A N 0.564 123.384 122.820 -0.000 0.000 1.883 128 A HA -0.282 4.038 4.320 0.000 0.000 0.217 128 A C 2.025 179.609 177.584 -0.001 0.000 1.186 128 A CA 2.491 54.527 52.037 -0.001 0.000 0.624 128 A CB -0.801 18.199 19.000 -0.000 0.000 0.822 128 A HN 0.633 nan 8.150 nan 0.000 0.444 129 N N -0.469 118.231 118.700 -0.000 0.000 2.142 129 N HA -0.123 4.617 4.740 0.000 0.000 0.186 129 N C 2.029 177.538 175.510 -0.001 0.000 1.023 129 N CA 1.465 54.515 53.050 -0.000 0.000 0.852 129 N CB -0.223 38.264 38.487 -0.000 0.000 0.998 129 N HN 0.474 nan 8.380 nan 0.000 0.424 130 S N 0.561 116.260 115.700 -0.001 0.000 2.374 130 S HA -0.182 4.288 4.470 0.000 0.000 0.227 130 S C 1.383 175.982 174.600 -0.002 0.000 1.037 130 S CA 1.375 59.574 58.200 -0.001 0.000 1.024 130 S CB -0.148 63.051 63.200 -0.002 0.000 0.861 130 S HN 0.370 nan 8.310 nan 0.000 0.456 131 Q N 0.171 119.969 119.800 -0.002 0.000 2.246 131 Q HA 0.171 4.511 4.340 0.000 0.000 0.202 131 Q C -0.744 175.255 176.000 -0.003 0.000 0.883 131 Q CA 0.056 55.857 55.803 -0.003 0.000 0.952 131 Q CB 0.370 29.105 28.738 -0.004 0.000 1.078 131 Q HN 0.469 nan 8.270 nan 0.000 0.493 132 D N 0.862 121.261 120.400 -0.002 0.000 2.699 132 D HA -0.194 4.446 4.640 0.000 0.000 0.239 132 D C -0.642 175.656 176.300 -0.002 0.000 1.136 132 D CA 0.911 54.910 54.000 -0.002 0.000 0.668 132 D CB -1.274 39.525 40.800 -0.002 0.000 1.060 132 D HN 0.390 nan 8.370 nan 0.000 0.429 133 I N 0.715 121.283 120.570 -0.002 0.000 2.353 133 I HA 0.091 4.261 4.170 0.000 0.000 0.293 133 I C 1.550 177.666 176.117 -0.002 0.000 0.992 133 I CA -0.539 60.759 61.300 -0.003 0.000 1.268 133 I CB 1.282 39.280 38.000 -0.004 0.000 1.387 133 I HN -0.210 nan 8.210 nan 0.000 0.478 134 D N 4.726 125.125 120.400 -0.002 0.000 2.271 134 D HA 0.104 4.744 4.640 0.000 0.000 0.206 134 D C -0.024 176.275 176.300 -0.001 0.000 0.967 134 D CA 1.054 55.054 54.000 -0.001 0.000 0.867 134 D CB 0.798 41.598 40.800 -0.001 0.000 0.960 134 D HN 0.176 nan 8.370 nan 0.000 0.509 135 L N 0.734 121.956 121.223 -0.002 0.000 2.516 135 L HA 0.304 4.645 4.340 0.000 0.000 0.267 135 L C -1.598 175.270 176.870 -0.004 0.000 0.957 135 L CA -0.597 54.241 54.840 -0.002 0.000 0.860 135 L CB 2.335 44.393 42.059 -0.002 0.000 1.265 135 L HN -0.371 nan 8.230 nan 0.000 0.403 136 V N 5.646 125.558 119.914 -0.003 0.000 2.384 136 V HA 0.574 4.694 4.120 0.000 0.000 0.287 136 V C -0.233 175.859 176.094 -0.004 0.000 1.020 136 V CA -0.656 61.641 62.300 -0.004 0.000 0.850 136 V CB 1.700 33.522 31.823 -0.002 0.000 0.987 136 V HN 0.536 nan 8.190 nan 0.000 0.436 137 V N 3.210 123.121 119.914 -0.007 0.000 2.532 137 V HA 0.356 4.476 4.120 0.000 0.000 0.295 137 V C 0.107 176.197 176.094 -0.007 0.000 1.041 137 V CA -0.650 61.647 62.300 -0.006 0.000 0.926 137 V CB 1.947 33.765 31.823 -0.008 0.000 0.992 137 V HN 0.882 nan 8.190 nan 0.000 0.457 138 D N 2.818 123.215 120.400 -0.005 0.000 2.383 138 D HA 0.207 4.847 4.640 0.000 0.000 0.252 138 D C 1.051 177.346 176.300 -0.007 0.000 1.166 138 D CA 0.390 54.387 54.000 -0.005 0.000 0.879 138 D CB 1.923 42.719 40.800 -0.006 0.000 1.164 138 D HN 0.638 nan 8.370 nan 0.000 0.462 139 A N 4.643 127.458 122.820 -0.008 0.000 2.076 139 A HA -0.239 4.081 4.320 0.000 0.000 0.220 139 A C 1.948 179.529 177.584 -0.006 0.000 1.160 139 A CA 1.330 53.361 52.037 -0.011 0.000 0.653 139 A CB -0.619 18.375 19.000 -0.010 0.000 0.801 139 A HN 0.844 nan 8.150 nan 0.000 0.455 140 N N -0.115 118.582 118.700 -0.005 0.000 2.289 140 N HA -0.085 4.655 4.740 0.000 0.000 0.184 140 N C 1.375 176.884 175.510 -0.002 0.000 1.016 140 N CA 0.894 53.941 53.050 -0.004 0.000 0.872 140 N CB -0.117 38.364 38.487 -0.010 0.000 0.973 140 N HN 0.436 nan 8.380 nan 0.000 0.433 141 A N 0.395 123.213 122.820 -0.003 0.000 2.345 141 A HA 0.267 4.587 4.320 0.000 0.000 0.225 141 A C 0.106 177.693 177.584 0.005 0.000 1.243 141 A CA -0.171 51.866 52.037 0.000 0.000 0.875 141 A CB 0.495 19.494 19.000 -0.002 0.000 0.929 141 A HN 0.052 nan 8.150 nan 0.000 0.502 142 V N 0.304 120.220 119.914 0.004 0.000 2.384 142 V HA 0.460 4.580 4.120 0.000 0.000 0.287 142 V C 1.176 177.284 176.094 0.024 0.000 1.020 142 V CA 0.184 62.488 62.300 0.007 0.000 0.850 142 V CB 1.060 32.873 31.823 -0.015 0.000 0.987 142 V HN 0.396 nan 8.190 nan 0.000 0.436 143 A N 4.670 127.521 122.820 0.052 0.000 2.021 143 A HA 0.226 4.546 4.320 0.000 0.000 0.216 143 A C 0.356 178.040 177.584 0.167 0.000 1.163 143 A CA 0.918 53.006 52.037 0.085 0.000 0.676 143 A CB 0.100 19.148 19.000 0.079 0.000 0.818 143 A HN 0.948 nan 8.150 nan 0.000 0.453 144 Y N -0.548 119.752 120.300 0.000 0.000 2.522 144 Y HA 0.406 4.956 4.550 0.000 0.000 0.326 144 Y C -1.829 174.071 175.900 0.001 0.000 1.198 144 Y CA -1.224 56.876 58.100 0.001 0.000 1.112 144 Y CB 0.646 39.107 38.460 0.001 0.000 1.342 144 Y HN 0.360 nan 8.280 nan 0.000 0.460 145 N N 2.235 120.333 118.700 -1.004 0.000 2.287 145 N HA 0.624 5.364 4.740 0.000 0.000 0.289 145 N C -1.359 173.576 175.510 -0.958 0.000 1.066 145 N CA -0.560 52.074 53.050 -0.693 0.000 0.841 145 N CB 2.114 40.417 38.487 -0.307 0.000 1.599 145 N HN 0.600 nan 8.380 nan 0.000 0.476 146 S N 0.695 116.093 115.700 -0.503 0.000 2.661 146 S HA 0.203 4.673 4.470 0.000 0.000 0.265 146 S C 1.126 175.638 174.600 -0.145 0.000 1.225 146 S CA -0.005 58.065 58.200 -0.217 0.000 0.986 146 S CB 0.675 63.887 63.200 0.021 0.000 1.008 146 S HN 0.881 nan 8.310 nan 0.000 0.565 147 S N -0.873 114.791 115.700 -0.059 0.000 2.515 147 S HA -0.067 4.403 4.470 0.000 0.000 0.231 147 S C 0.612 175.192 174.600 -0.035 0.000 0.987 147 S CA 1.002 59.176 58.200 -0.044 0.000 0.936 147 S CB -0.834 62.357 63.200 -0.014 0.000 0.766 147 S HN 0.749 nan 8.310 nan 0.000 0.528 148 D N 0.724 121.107 120.400 -0.029 0.000 2.363 148 D HA 0.126 4.766 4.640 0.000 0.000 0.220 148 D C -0.301 175.982 176.300 -0.028 0.000 0.994 148 D CA 0.420 54.409 54.000 -0.019 0.000 0.890 148 D CB 0.220 41.017 40.800 -0.004 0.000 0.906 148 D HN 0.266 nan 8.370 nan 0.000 0.530 149 V N 1.368 121.252 119.914 -0.050 0.000 2.347 149 V HA 0.135 4.255 4.120 0.000 0.000 0.280 149 V C 0.159 176.222 176.094 -0.052 0.000 1.021 149 V CA -1.055 61.215 62.300 -0.051 0.000 0.847 149 V CB 1.529 33.310 31.823 -0.070 0.000 0.990 149 V HN -0.062 nan 8.190 nan 0.000 0.444 150 K N 3.372 123.751 120.400 -0.036 0.000 2.270 150 K HA 0.153 4.473 4.320 0.000 0.000 0.276 150 K C -0.339 176.242 176.600 -0.032 0.000 1.023 150 K CA -0.362 55.906 56.287 -0.031 0.000 0.955 150 K CB 0.646 33.133 32.500 -0.021 0.000 0.975 150 K HN 0.724 nan 8.250 nan 0.000 0.471 151 D N 5.067 125.448 120.400 -0.031 0.000 2.373 151 D HA 0.100 4.740 4.640 0.000 0.000 0.227 151 D C 0.596 176.886 176.300 -0.017 0.000 1.091 151 D CA -0.479 53.505 54.000 -0.027 0.000 0.840 151 D CB 0.729 41.511 40.800 -0.030 0.000 1.060 151 D HN 0.599 nan 8.370 nan 0.000 0.502 152 I N 0.938 121.500 120.570 -0.013 0.000 3.855 152 I HA 0.102 4.272 4.170 0.000 0.000 0.327 152 I C 1.133 177.248 176.117 -0.004 0.000 1.359 152 I CA -0.433 60.862 61.300 -0.008 0.000 1.142 152 I CB 0.028 38.025 38.000 -0.006 0.000 1.041 152 I HN 0.038 nan 8.210 nan 0.000 0.403 153 T N 1.794 116.346 114.554 -0.004 0.000 2.665 153 T HA -0.222 4.128 4.350 0.000 0.000 0.268 153 T C 2.168 176.868 174.700 0.001 0.000 1.035 153 T CA 2.160 64.261 62.100 0.001 0.000 1.151 153 T CB -0.204 68.665 68.868 0.002 0.000 0.862 153 T HN 0.644 nan 8.240 nan 0.000 0.438 154 A N 1.877 124.696 122.820 -0.001 0.000 1.902 154 A HA -0.146 4.174 4.320 0.000 0.000 0.217 154 A C 2.140 179.723 177.584 -0.002 0.000 1.181 154 A CA 1.680 53.716 52.037 -0.002 0.000 0.623 154 A CB -0.613 18.385 19.000 -0.003 0.000 0.818 154 A HN 0.365 nan 8.150 nan 0.000 0.443 155 D N -0.254 120.145 120.400 -0.003 0.000 2.144 155 D HA -0.092 4.548 4.640 0.000 0.000 0.199 155 D C 2.056 178.355 176.300 -0.002 0.000 0.984 155 D CA 1.389 55.388 54.000 -0.003 0.000 0.834 155 D CB -0.296 40.502 40.800 -0.003 0.000 0.955 155 D HN 0.240 nan 8.370 nan 0.000 0.465 156 V N 1.130 121.044 119.914 -0.000 0.000 2.427 156 V HA -0.186 3.934 4.120 0.000 0.000 0.248 156 V C 2.447 178.541 176.094 0.001 0.000 1.051 156 V CA 0.813 63.114 62.300 0.002 0.000 1.048 156 V CB -0.369 31.457 31.823 0.006 0.000 0.666 156 V HN 0.123 nan 8.190 nan 0.000 0.456 157 L N 0.429 121.652 121.223 0.000 0.000 2.042 157 L HA -0.180 4.160 4.340 0.000 0.000 0.210 157 L C 2.364 179.230 176.870 -0.006 0.000 1.076 157 L CA 1.985 56.823 54.840 -0.003 0.000 0.749 157 L CB -0.722 41.335 42.059 -0.003 0.000 0.893 157 L HN 0.224 nan 8.230 nan 0.000 0.432 158 K N -1.144 119.253 120.400 -0.005 0.000 2.209 158 K HA -0.217 4.103 4.320 0.000 0.000 0.204 158 K C 2.060 178.657 176.600 -0.006 0.000 1.048 158 K CA 1.398 57.681 56.287 -0.006 0.000 0.940 158 K CB -0.084 32.413 32.500 -0.005 0.000 0.729 158 K HN 0.321 nan 8.250 nan 0.000 0.451 159 Q N 0.777 120.574 119.800 -0.005 0.000 2.398 159 Q HA 0.027 4.367 4.340 0.000 0.000 0.204 159 Q C -0.068 175.928 176.000 -0.006 0.000 0.932 159 Q CA 0.205 56.005 55.803 -0.004 0.000 0.916 159 Q CB 0.440 29.177 28.738 -0.002 0.000 1.024 159 Q HN -0.071 nan 8.270 nan 0.000 0.504 160 V N 1.978 121.888 119.914 -0.007 0.000 2.814 160 V HA -0.031 4.089 4.120 0.000 0.000 0.307 160 V C 0.248 176.334 176.094 -0.013 0.000 1.089 160 V CA 0.777 63.071 62.300 -0.010 0.000 1.212 160 V CB 0.686 32.500 31.823 -0.015 0.000 0.912 160 V HN 0.320 nan 8.190 nan 0.000 0.497 161 K N 0.000 120.392 120.400 -0.014 0.000 2.780 161 K HA 0.000 4.320 4.320 0.000 0.000 0.191 161 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 161 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 161 K HN 0.000 nan 8.250 nan 0.000 0.543