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 2o6v_1_B DATA FIRST_RESID 101 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGXQL DATA SEQUENCE EDGRTLSDYN IQRESTLHLV 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 101 M HA 0.000 nan 4.480 nan 0.000 0.000 101 M C 0.000 176.248 176.300 -0.086 0.000 0.000 101 M CA 0.000 55.268 55.300 -0.054 0.000 0.000 101 M CB 0.000 32.575 32.600 -0.041 0.000 0.000 102 Q N 2.898 122.633 119.800 -0.109 0.000 2.235 102 Q HA 0.870 5.210 4.340 0.001 0.000 0.250 102 Q C -1.393 174.472 176.000 -0.226 0.000 0.909 102 Q CA -0.780 54.905 55.803 -0.197 0.000 0.910 102 Q CB 1.606 30.199 28.738 -0.241 0.000 1.223 102 Q HN 0.730 nan 8.270 nan 0.000 0.432 103 I N -0.923 119.462 120.570 -0.308 0.000 2.894 103 I HA 0.543 4.714 4.170 0.001 0.000 0.302 103 I C -1.461 174.436 176.117 -0.366 0.000 1.188 103 I CA -1.231 59.935 61.300 -0.223 0.000 1.014 103 I CB 1.722 39.654 38.000 -0.113 0.000 1.242 103 I HN 0.424 nan 8.210 nan 0.000 0.430 104 F N 3.216 123.134 119.950 -0.052 0.000 2.421 104 F HA 0.682 5.210 4.527 0.001 0.000 0.337 104 F C -0.001 175.750 175.800 -0.081 0.000 1.105 104 F CA -0.917 57.049 58.000 -0.057 0.000 1.049 104 F CB 1.999 40.967 39.000 -0.053 0.000 1.139 104 F HN 0.116 nan 8.300 nan 0.000 0.479 105 V N 3.522 123.484 119.914 0.080 0.000 2.409 105 V HA 0.445 4.566 4.120 0.001 0.000 0.291 105 V C -0.398 175.706 176.094 0.016 0.000 1.020 105 V CA -1.068 61.240 62.300 0.013 0.000 0.848 105 V CB 1.506 33.326 31.823 -0.005 0.000 0.990 105 V HN 0.676 nan 8.190 nan 0.000 0.430 106 K N 2.334 122.709 120.400 -0.043 0.000 2.318 106 K HA 0.731 5.051 4.320 0.001 0.000 0.249 106 K C -0.143 176.497 176.600 0.066 0.000 0.942 106 K CA -0.714 55.567 56.287 -0.010 0.000 0.808 106 K CB 2.559 35.015 32.500 -0.072 0.000 1.189 106 K HN 0.791 nan 8.250 nan 0.000 0.428 107 T N -1.483 113.122 114.554 0.085 0.000 2.944 107 T HA 0.250 4.600 4.350 0.001 0.000 0.284 107 T C 0.846 175.620 174.700 0.123 0.000 1.010 107 T CA -0.881 61.278 62.100 0.099 0.000 1.025 107 T CB 0.572 69.475 68.868 0.057 0.000 1.079 107 T HN 0.190 nan 8.240 nan 0.000 0.516 108 L N 1.629 122.908 121.223 0.094 0.000 2.610 108 L HA 0.118 4.459 4.340 0.001 0.000 0.232 108 L C 2.503 179.398 176.870 0.041 0.000 1.149 108 L CA 1.371 56.248 54.840 0.062 0.000 0.872 108 L CB -1.785 40.284 42.059 0.017 0.000 0.992 108 L HN 1.060 nan 8.230 nan 0.000 0.447 109 T N -5.220 109.359 114.554 0.041 0.000 3.044 109 T HA 0.376 4.727 4.350 0.001 0.000 0.250 109 T C 1.425 176.142 174.700 0.029 0.000 1.081 109 T CA 0.685 62.801 62.100 0.028 0.000 1.040 109 T CB 0.775 69.657 68.868 0.023 0.000 0.962 109 T HN 0.327 nan 8.240 nan 0.000 0.506 110 G N 0.980 109.803 108.800 0.039 0.000 2.336 110 G HA2 -0.166 3.795 3.960 0.001 0.000 0.194 110 G HA3 -0.166 3.795 3.960 0.001 0.000 0.194 110 G C 0.003 174.924 174.900 0.034 0.000 0.999 110 G CA -0.219 44.902 45.100 0.034 0.000 0.669 110 G HN 0.695 nan 8.290 nan 0.000 0.482 111 K N 2.234 122.655 120.400 0.034 0.000 2.447 111 K HA 0.547 4.868 4.320 0.001 0.000 0.281 111 K C -0.340 176.283 176.600 0.039 0.000 1.031 111 K CA 0.781 57.087 56.287 0.033 0.000 1.019 111 K CB 0.327 32.844 32.500 0.028 0.000 0.918 111 K HN 0.121 nan 8.250 nan 0.000 0.476 112 T N 6.083 120.664 114.554 0.045 0.000 2.841 112 T HA 0.552 4.903 4.350 0.001 0.000 0.285 112 T C -0.471 174.271 174.700 0.070 0.000 0.991 112 T CA -0.750 61.391 62.100 0.067 0.000 0.966 112 T CB 0.223 69.143 68.868 0.087 0.000 0.962 112 T HN 0.605 nan 8.240 nan 0.000 0.438 113 I N -0.641 119.967 120.570 0.062 0.000 2.892 113 I HA 0.821 4.992 4.170 0.001 0.000 0.306 113 I C -0.549 175.561 176.117 -0.013 0.000 1.078 113 I CA -0.934 60.380 61.300 0.024 0.000 1.032 113 I CB 2.519 40.519 38.000 0.000 0.000 1.229 113 I HN 0.319 nan 8.210 nan 0.000 0.435 114 T N 4.463 118.967 114.554 -0.083 0.000 2.888 114 T HA 0.756 5.107 4.350 0.001 0.000 0.284 114 T C -0.558 174.041 174.700 -0.168 0.000 1.017 114 T CA -0.539 61.428 62.100 -0.221 0.000 1.022 114 T CB 1.545 70.248 68.868 -0.274 0.000 1.013 114 T HN 0.412 nan 8.240 nan 0.000 0.465 115 L N 1.916 123.019 121.223 -0.201 0.000 2.455 115 L HA 0.497 4.837 4.340 0.001 0.000 0.264 115 L C -0.640 176.149 176.870 -0.135 0.000 0.968 115 L CA -1.080 53.679 54.840 -0.134 0.000 0.827 115 L CB 2.440 44.438 42.059 -0.102 0.000 1.317 115 L HN 0.497 nan 8.230 nan 0.000 0.407 116 E N 2.685 122.826 120.200 -0.099 0.000 2.152 116 E HA 0.495 4.846 4.350 0.001 0.000 0.285 116 E C -0.884 175.674 176.600 -0.070 0.000 1.043 116 E CA -0.334 56.015 56.400 -0.085 0.000 0.839 116 E CB 1.075 30.735 29.700 -0.065 0.000 1.069 116 E HN 0.379 nan 8.360 nan 0.000 0.399 117 V N 0.902 120.774 119.914 -0.069 0.000 3.156 117 V HA 0.721 4.842 4.120 0.001 0.000 0.310 117 V C -0.804 175.262 176.094 -0.047 0.000 1.234 117 V CA -0.966 61.300 62.300 -0.057 0.000 1.065 117 V CB 2.194 33.979 31.823 -0.065 0.000 1.088 117 V HN 0.530 nan 8.190 nan 0.000 0.451 118 E N 0.290 120.467 120.200 -0.038 0.000 2.343 118 E HA 0.483 4.834 4.350 0.001 0.000 0.270 118 E C -2.475 174.108 176.600 -0.028 0.000 0.895 118 E CA -2.032 54.350 56.400 -0.030 0.000 0.767 118 E CB 2.175 31.861 29.700 -0.023 0.000 1.248 118 E HN 0.479 nan 8.360 nan 0.000 0.440 119 P HA -0.127 nan 4.420 nan 0.000 0.225 119 P C 1.180 178.472 177.300 -0.013 0.000 1.148 119 P CA 1.222 64.310 63.100 -0.020 0.000 0.779 119 P CB 0.333 32.025 31.700 -0.014 0.000 0.780 120 S N -2.503 113.189 115.700 -0.013 0.000 2.528 120 S HA 0.002 4.472 4.470 0.001 0.000 0.219 120 S C 0.788 175.383 174.600 -0.007 0.000 0.985 120 S CA -0.085 58.109 58.200 -0.009 0.000 0.914 120 S CB -0.805 62.389 63.200 -0.010 0.000 0.776 120 S HN -0.034 nan 8.310 nan 0.000 0.526 121 D N 3.368 123.762 120.400 -0.010 0.000 2.443 121 D HA 0.188 4.829 4.640 0.001 0.000 0.239 121 D C 0.569 176.871 176.300 0.004 0.000 1.136 121 D CA 0.688 54.683 54.000 -0.008 0.000 0.879 121 D CB 1.385 42.175 40.800 -0.017 0.000 1.195 121 D HN 0.552 nan 8.370 nan 0.000 0.443 122 T N -1.069 113.491 114.554 0.009 0.000 2.918 122 T HA 0.339 4.690 4.350 0.001 0.000 0.283 122 T C 1.897 176.613 174.700 0.025 0.000 1.001 122 T CA -0.802 61.313 62.100 0.026 0.000 1.041 122 T CB 0.785 69.667 68.868 0.022 0.000 1.028 122 T HN 0.281 nan 8.240 nan 0.000 0.511 123 I N 0.375 120.973 120.570 0.048 0.000 2.335 123 I HA -0.187 3.984 4.170 0.001 0.000 0.251 123 I C 2.955 179.080 176.117 0.014 0.000 1.129 123 I CA 1.189 62.506 61.300 0.028 0.000 1.402 123 I CB -0.506 37.523 38.000 0.047 0.000 1.069 123 I HN 0.701 nan 8.210 nan 0.000 0.424 124 E N 0.559 120.771 120.200 0.020 0.000 2.058 124 E HA -0.201 4.149 4.350 0.001 0.000 0.194 124 E C 1.915 178.517 176.600 0.004 0.000 0.997 124 E CA 1.319 57.726 56.400 0.012 0.000 0.801 124 E CB -0.540 29.169 29.700 0.014 0.000 0.746 124 E HN 0.557 nan 8.360 nan 0.000 0.450 125 N N 0.142 118.843 118.700 0.002 0.000 2.104 125 N HA -0.118 4.623 4.740 0.001 0.000 0.190 125 N C 1.992 177.495 175.510 -0.012 0.000 1.024 125 N CA 1.493 54.540 53.050 -0.005 0.000 0.853 125 N CB -0.462 38.021 38.487 -0.006 0.000 1.008 125 N HN 0.189 nan 8.380 nan 0.000 0.424 126 V N 1.740 121.646 119.914 -0.014 0.000 2.343 126 V HA -0.208 3.913 4.120 0.001 0.000 0.247 126 V C 2.257 178.339 176.094 -0.019 0.000 1.051 126 V CA 1.487 63.773 62.300 -0.024 0.000 1.036 126 V CB -0.384 31.420 31.823 -0.032 0.000 0.654 126 V HN 0.292 nan 8.190 nan 0.000 0.451 127 K N 0.166 120.559 120.400 -0.012 0.000 2.057 127 K HA -0.145 4.175 4.320 0.001 0.000 0.207 127 K C 2.320 178.915 176.600 -0.008 0.000 1.049 127 K CA 1.478 57.761 56.287 -0.008 0.000 0.931 127 K CB -0.413 32.086 32.500 -0.002 0.000 0.714 127 K HN 0.487 nan 8.250 nan 0.000 0.440 128 A N 1.770 124.586 122.820 -0.008 0.000 1.902 128 A HA -0.198 4.122 4.320 0.001 0.000 0.217 128 A C 1.872 179.449 177.584 -0.011 0.000 1.181 128 A CA 1.521 53.554 52.037 -0.008 0.000 0.623 128 A CB -0.272 18.724 19.000 -0.007 0.000 0.818 128 A HN 0.192 nan 8.150 nan 0.000 0.443 129 K N -0.518 119.873 120.400 -0.016 0.000 2.097 129 K HA -0.017 4.303 4.320 0.001 0.000 0.206 129 K C 1.722 178.310 176.600 -0.020 0.000 1.049 129 K CA 1.414 57.688 56.287 -0.021 0.000 0.933 129 K CB -0.327 32.155 32.500 -0.029 0.000 0.717 129 K HN 0.526 nan 8.250 nan 0.000 0.442 130 I N 1.130 121.689 120.570 -0.018 0.000 2.493 130 I HA -0.281 3.889 4.170 0.001 0.000 0.254 130 I C 2.728 178.840 176.117 -0.009 0.000 1.160 130 I CA 1.086 62.377 61.300 -0.014 0.000 1.445 130 I CB -0.145 37.848 38.000 -0.011 0.000 1.086 130 I HN 0.292 nan 8.210 nan 0.000 0.433 131 Q N 0.767 120.562 119.800 -0.008 0.000 2.123 131 Q HA -0.216 4.125 4.340 0.001 0.000 0.199 131 Q C 1.632 177.628 176.000 -0.007 0.000 0.966 131 Q CA 1.522 57.322 55.803 -0.005 0.000 0.845 131 Q CB 0.150 28.886 28.738 -0.004 0.000 0.907 131 Q HN 0.433 nan 8.270 nan 0.000 0.439 132 D N 0.254 120.648 120.400 -0.009 0.000 2.149 132 D HA -0.122 4.518 4.640 0.001 0.000 0.201 132 D C 1.561 177.855 176.300 -0.010 0.000 0.972 132 D CA 1.037 55.031 54.000 -0.010 0.000 0.835 132 D CB 0.055 40.848 40.800 -0.012 0.000 0.966 132 D HN 0.205 nan 8.370 nan 0.000 0.476 133 K N 0.122 120.515 120.400 -0.013 0.000 2.305 133 K HA -0.047 4.274 4.320 0.001 0.000 0.199 133 K C 1.178 177.774 176.600 -0.008 0.000 1.047 133 K CA 0.847 57.126 56.287 -0.013 0.000 0.976 133 K CB 0.501 32.990 32.500 -0.019 0.000 0.765 133 K HN -0.157 nan 8.250 nan 0.000 0.474 134 E N -1.523 118.673 120.200 -0.006 0.000 2.606 134 E HA 0.123 4.474 4.350 0.001 0.000 0.224 134 E C 0.559 177.159 176.600 -0.001 0.000 0.930 134 E CA 0.597 56.996 56.400 -0.002 0.000 1.125 134 E CB 1.476 31.176 29.700 0.000 0.000 1.123 134 E HN 0.386 nan 8.360 nan 0.000 0.522 135 G N 2.050 110.849 108.800 -0.002 0.000 2.189 135 G HA2 -0.307 3.654 3.960 0.001 0.000 0.267 135 G HA3 -0.307 3.654 3.960 0.001 0.000 0.267 135 G C 0.451 175.351 174.900 0.000 0.000 0.975 135 G CA 0.519 45.618 45.100 -0.001 0.000 0.644 135 G HN 0.279 nan 8.290 nan 0.000 0.537 136 I N 2.072 122.643 120.570 0.001 0.000 2.452 136 I HA 0.221 4.391 4.170 0.001 0.000 0.287 136 I C -1.796 174.322 176.117 0.002 0.000 1.079 136 I CA -1.991 59.311 61.300 0.003 0.000 1.387 136 I CB 0.938 38.941 38.000 0.004 0.000 1.404 136 I HN -0.125 nan 8.210 nan 0.000 0.522 137 P HA 0.064 nan 4.420 nan 0.000 0.268 137 P C -2.025 175.276 177.300 0.003 0.000 1.204 137 P CA -0.913 62.189 63.100 0.002 0.000 0.768 137 P CB 0.253 31.955 31.700 0.003 0.000 0.842 138 P HA -0.217 nan 4.420 nan 0.000 0.217 138 P C 0.462 177.765 177.300 0.005 0.000 1.148 138 P CA 1.526 64.629 63.100 0.003 0.000 0.828 138 P CB -0.184 31.518 31.700 0.003 0.000 0.783 139 D N -0.643 119.760 120.400 0.005 0.000 2.182 139 D HA -0.192 4.449 4.640 0.001 0.000 0.201 139 D C 1.533 177.838 176.300 0.007 0.000 0.986 139 D CA 1.004 55.007 54.000 0.006 0.000 0.847 139 D CB -0.820 39.983 40.800 0.006 0.000 0.942 139 D HN 0.322 nan 8.370 nan 0.000 0.467 140 Q N -0.209 119.595 119.800 0.007 0.000 2.320 140 Q HA 0.128 4.468 4.340 0.001 0.000 0.201 140 Q C 0.095 176.100 176.000 0.009 0.000 0.910 140 Q CA 0.140 55.947 55.803 0.007 0.000 0.946 140 Q CB 0.383 29.125 28.738 0.007 0.000 1.062 140 Q HN 0.396 nan 8.270 nan 0.000 0.503 141 Q N 0.612 120.417 119.800 0.008 0.000 2.214 141 Q HA 0.433 4.773 4.340 0.001 0.000 0.251 141 Q C -0.452 175.554 176.000 0.010 0.000 0.936 141 Q CA -0.488 55.321 55.803 0.009 0.000 0.894 141 Q CB 1.228 29.970 28.738 0.007 0.000 1.252 141 Q HN -0.066 nan 8.270 nan 0.000 0.448 142 R N 2.133 122.641 120.500 0.013 0.000 2.605 142 R HA 0.363 4.703 4.340 0.001 0.000 0.291 142 R C -1.311 174.999 176.300 0.016 0.000 1.226 142 R CA -0.295 55.812 56.100 0.012 0.000 0.981 142 R CB 0.581 30.889 30.300 0.014 0.000 1.215 142 R HN 0.599 nan 8.270 nan 0.000 0.428 143 L N 4.310 125.536 121.223 0.004 0.000 2.326 143 L HA 0.565 4.906 4.340 0.001 0.000 0.278 143 L C 0.239 177.110 176.870 0.002 0.000 1.092 143 L CA -0.449 54.392 54.840 0.002 0.000 0.810 143 L CB 0.866 42.907 42.059 -0.029 0.000 1.153 143 L HN 0.406 nan 8.230 nan 0.000 0.439 144 I N 2.974 123.579 120.570 0.059 0.000 2.545 144 I HA 0.392 4.562 4.170 0.001 0.000 0.292 144 I C -1.117 175.119 176.117 0.198 0.000 1.040 144 I CA -0.400 60.950 61.300 0.084 0.000 1.068 144 I CB 2.322 40.377 38.000 0.092 0.000 1.251 144 I HN 0.323 nan 8.210 nan 0.000 0.424 145 F N 5.863 125.778 119.950 -0.059 0.000 2.579 145 F HA 0.651 5.178 4.527 0.001 0.000 0.325 145 F C 0.416 176.216 175.800 -0.000 0.000 1.162 145 F CA -0.725 57.258 58.000 -0.027 0.000 0.946 145 F CB 1.630 40.568 39.000 -0.102 0.000 1.211 145 F HN 0.650 nan 8.300 nan 0.000 0.447 146 A N 3.705 126.261 122.820 -0.440 0.000 2.914 146 A HA 0.284 4.604 4.320 0.001 0.000 0.280 146 A C 1.204 178.693 177.584 -0.157 0.000 1.447 146 A CA 1.284 53.096 52.037 -0.375 0.000 0.759 146 A CB -2.204 16.511 19.000 -0.475 0.000 1.034 146 A HN 2.747 nan 8.150 nan 0.000 0.529 150 L N 2.134 123.307 121.223 -0.082 0.000 2.325 150 L HA 0.534 4.874 4.340 0.001 0.000 0.279 150 L C -0.290 176.581 176.870 0.003 0.000 1.054 150 L CA -0.720 54.021 54.840 -0.165 0.000 0.804 150 L CB 1.417 43.275 42.059 -0.335 0.000 1.200 150 L HN 0.586 nan 8.230 nan 0.000 0.436 151 E N 0.845 121.129 120.200 0.141 0.000 2.174 151 E HA 0.108 4.459 4.350 0.001 0.000 0.282 151 E C 0.092 176.775 176.600 0.138 0.000 0.992 151 E CA -0.307 56.177 56.400 0.140 0.000 0.803 151 E CB 1.328 31.122 29.700 0.157 0.000 1.090 151 E HN 0.414 nan 8.360 nan 0.000 0.396 152 D N 2.211 122.659 120.400 0.079 0.000 2.203 152 D HA -0.184 4.457 4.640 0.001 0.000 0.199 152 D C 1.703 178.041 176.300 0.063 0.000 0.997 152 D CA 1.600 55.636 54.000 0.061 0.000 0.863 152 D CB -0.018 40.804 40.800 0.037 0.000 0.928 152 D HN 0.657 nan 8.370 nan 0.000 0.458 153 G N -0.051 108.786 108.800 0.063 0.000 2.448 153 G HA2 -0.143 3.817 3.960 0.001 0.000 0.218 153 G HA3 -0.143 3.817 3.960 0.001 0.000 0.218 153 G C 0.886 175.812 174.900 0.044 0.000 1.135 153 G CA 0.039 45.166 45.100 0.044 0.000 0.784 153 G HN 0.122 nan 8.290 nan 0.000 0.543 154 R N 0.481 121.027 120.500 0.077 0.000 2.637 154 R HA 0.369 4.710 4.340 0.001 0.000 0.269 154 R C 0.531 176.880 176.300 0.081 0.000 1.089 154 R CA 0.142 56.268 56.100 0.044 0.000 1.177 154 R CB 0.243 30.527 30.300 -0.027 0.000 1.091 154 R HN 0.264 nan 8.270 nan 0.000 0.540 155 T N -2.468 112.105 114.554 0.032 0.000 2.897 155 T HA 0.297 4.648 4.350 0.001 0.000 0.278 155 T C 1.616 176.374 174.700 0.097 0.000 0.981 155 T CA -0.877 61.251 62.100 0.047 0.000 0.973 155 T CB 0.671 69.543 68.868 0.007 0.000 1.092 155 T HN 0.442 nan 8.240 nan 0.000 0.543 156 L N 0.340 121.599 121.223 0.061 0.000 2.217 156 L HA -0.025 4.316 4.340 0.001 0.000 0.211 156 L C 2.961 179.853 176.870 0.036 0.000 1.107 156 L CA 0.685 55.553 54.840 0.047 0.000 0.783 156 L CB -0.598 41.440 42.059 -0.034 0.000 0.919 156 L HN 0.721 nan 8.230 nan 0.000 0.442 157 S N -0.306 115.402 115.700 0.013 0.000 2.368 157 S HA -0.170 4.301 4.470 0.001 0.000 0.224 157 S C 1.523 176.119 174.600 -0.007 0.000 1.029 157 S CA 1.176 59.377 58.200 0.002 0.000 0.988 157 S CB -0.222 62.973 63.200 -0.009 0.000 0.838 157 S HN 0.448 nan 8.310 nan 0.000 0.462 158 D N 0.461 120.829 120.400 -0.054 0.000 2.158 158 D HA -0.117 4.524 4.640 0.001 0.000 0.197 158 D C 1.038 177.225 176.300 -0.187 0.000 0.995 158 D CA 1.245 55.147 54.000 -0.164 0.000 0.846 158 D CB -0.231 40.389 40.800 -0.299 0.000 0.941 158 D HN 0.525 nan 8.370 nan 0.000 0.456 159 Y N -0.093 120.226 120.300 0.032 0.000 2.471 159 Y HA 0.021 4.572 4.550 0.001 0.000 0.286 159 Y C 0.660 176.641 175.900 0.135 0.000 1.188 159 Y CA -0.138 58.018 58.100 0.093 0.000 1.286 159 Y CB -0.078 38.440 38.460 0.096 0.000 1.072 159 Y HN -0.128 nan 8.280 nan 0.000 0.517 160 N N 0.750 119.554 118.700 0.173 0.000 2.754 160 N HA -0.231 4.510 4.740 0.001 0.000 0.248 160 N C -0.959 174.637 175.510 0.143 0.000 1.093 160 N CA 0.267 53.408 53.050 0.152 0.000 0.699 160 N CB -1.464 37.133 38.487 0.183 0.000 1.016 160 N HN 0.374 nan 8.380 nan 0.000 0.552 161 I N 1.388 121.950 120.570 -0.014 0.000 2.308 161 I HA 0.053 4.224 4.170 0.001 0.000 0.293 161 I C 1.068 177.126 176.117 -0.099 0.000 1.078 161 I CA -0.166 60.985 61.300 -0.248 0.000 1.292 161 I CB 0.466 38.171 38.000 -0.492 0.000 1.423 161 I HN 0.233 nan 8.210 nan 0.000 0.493 162 Q N 5.919 125.708 119.800 -0.018 0.000 2.171 162 Q HA 0.395 4.735 4.340 0.001 0.000 0.217 162 Q C 0.103 176.106 176.000 0.004 0.000 0.995 162 Q CA -0.989 54.820 55.803 0.010 0.000 0.979 162 Q CB 0.896 29.665 28.738 0.052 0.000 1.152 162 Q HN 0.562 nan 8.270 nan 0.000 0.525 163 R N 0.803 121.311 120.500 0.015 0.000 2.570 163 R HA -0.029 4.312 4.340 0.001 0.000 0.277 163 R C -0.598 175.742 176.300 0.066 0.000 1.039 163 R CA -0.006 56.104 56.100 0.016 0.000 1.065 163 R CB 0.366 30.671 30.300 0.009 0.000 0.964 163 R HN 0.584 nan 8.270 nan 0.000 0.428 164 E N -0.380 119.872 120.200 0.086 0.000 3.413 164 E HA -0.160 4.191 4.350 0.001 0.000 0.300 164 E C -0.796 175.987 176.600 0.304 0.000 0.891 164 E CA 1.149 57.707 56.400 0.263 0.000 1.050 164 E CB -1.929 27.931 29.700 0.267 0.000 1.534 164 E HN 0.742 nan 8.360 nan 0.000 0.436 165 S N 0.367 116.175 115.700 0.180 0.000 2.593 165 S HA 0.357 4.827 4.470 0.001 0.000 0.269 165 S C 0.465 175.201 174.600 0.227 0.000 1.334 165 S CA 0.083 58.393 58.200 0.184 0.000 1.015 165 S CB 1.156 64.384 63.200 0.046 0.000 0.912 165 S HN 0.152 nan 8.310 nan 0.000 0.541 166 T N 2.800 117.497 114.554 0.237 0.000 2.779 166 T HA 0.506 4.856 4.350 0.001 0.000 0.280 166 T C -0.802 173.976 174.700 0.131 0.000 0.987 166 T CA -0.412 61.773 62.100 0.142 0.000 0.966 166 T CB 0.564 69.430 68.868 -0.003 0.000 0.933 166 T HN 0.195 nan 8.240 nan 0.000 0.442 167 L N 3.777 125.010 121.223 0.017 0.000 2.334 167 L HA 0.430 4.770 4.340 0.001 0.000 0.276 167 L C 0.034 176.846 176.870 -0.097 0.000 1.014 167 L CA -0.554 54.306 54.840 0.033 0.000 0.815 167 L CB 1.247 43.294 42.059 -0.019 0.000 1.268 167 L HN 0.617 nan 8.230 nan 0.000 0.428 168 H N 3.554 122.679 119.070 0.093 0.000 2.458 168 H HA 0.418 4.975 4.556 0.001 0.000 0.330 168 H C -0.932 174.415 175.328 0.032 0.000 1.111 168 H CA -0.717 55.363 56.048 0.054 0.000 1.245 168 H CB 2.263 32.050 29.762 0.041 0.000 1.456 168 H HN 0.292 nan 8.280 nan 0.000 0.488 169 L N 4.701 126.003 121.223 0.132 0.000 2.307 169 L HA 0.360 4.700 4.340 0.001 0.000 0.284 169 L C -0.707 176.207 176.870 0.073 0.000 1.023 169 L CA -0.755 54.131 54.840 0.077 0.000 0.810 169 L CB 1.154 43.240 42.059 0.045 0.000 1.231 169 L HN 0.384 nan 8.230 nan 0.000 0.423 170 V N 3.505 123.449 119.914 0.049 0.000 2.656 170 V HA 0.602 4.722 4.120 0.001 0.000 0.307 170 V C -0.374 175.734 176.094 0.023 0.000 1.051 170 V CA -0.891 61.430 62.300 0.035 0.000 0.893 170 V CB 1.548 33.386 31.823 0.025 0.000 0.999 170 V HN 0.713 nan 8.190 nan 0.000 0.426 171 L N 3.871 125.106 121.223 0.019 0.000 2.375 171 L HA 0.673 5.013 4.340 0.001 0.000 0.271 171 L C 0.361 177.237 176.870 0.011 0.000 1.107 171 L CA -0.553 54.295 54.840 0.014 0.000 0.806 171 L CB 1.349 43.416 42.059 0.013 0.000 1.146 171 L HN 0.759 nan 8.230 nan 0.000 0.447 172 R N 3.577 124.083 120.500 0.010 0.000 2.507 172 R HA 0.599 4.939 4.340 0.001 0.000 0.298 172 R C -1.870 174.434 176.300 0.007 0.000 1.087 172 R CA -0.429 55.676 56.100 0.008 0.000 0.917 172 R CB 1.102 31.407 30.300 0.008 0.000 1.173 172 R HN 0.599 nan 8.270 nan 0.000 0.472 173 L N 3.772 124.999 121.223 0.006 0.000 2.470 173 L HA 0.499 4.840 4.340 0.001 0.000 0.268 173 L C -0.301 176.571 176.870 0.005 0.000 0.964 173 L CA -0.942 53.901 54.840 0.005 0.000 0.839 173 L CB 2.295 44.358 42.059 0.005 0.000 1.276 173 L HN 0.558 nan 8.230 nan 0.000 0.403 174 R N 1.393 121.895 120.500 0.004 0.000 2.585 174 R HA 0.241 4.582 4.340 0.001 0.000 0.275 174 R C 1.091 177.393 176.300 0.003 0.000 1.018 174 R CA 1.697 57.799 56.100 0.004 0.000 1.072 174 R CB 0.449 30.751 30.300 0.004 0.000 0.953 174 R HN 0.942 nan 8.270 nan 0.000 0.419 175 G N 1.561 110.363 108.800 0.003 0.000 2.336 175 G HA2 -0.249 3.712 3.960 0.001 0.000 0.233 175 G HA3 -0.249 3.712 3.960 0.001 0.000 0.233 175 G C 0.308 175.209 174.900 0.003 0.000 1.053 175 G CA -0.136 44.965 45.100 0.003 0.000 0.625 175 G HN 0.917 nan 8.290 nan 0.000 0.511 176 G N 0.000 108.802 108.800 0.003 0.000 5.446 176 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 176 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 176 G CA 0.000 45.102 45.100 0.003 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925