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 2gox_1_D DATA FIRST_RESID 101 DATA SEQUENCE TDATIKKEQK LIQAQNLVRE FEKTHTVSAH RKAQKAVNLV SFEYKVKKMV DATA SEQUENCE LQERIDNVLK QGLVR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 101 T C 0.000 174.706 174.700 0.009 0.000 1.109 101 T CA 0.000 62.106 62.100 0.010 0.000 1.349 101 T CB 0.000 68.875 68.868 0.011 0.000 0.612 102 D N 0.743 121.149 120.400 0.009 0.000 1.924 102 D HA 0.303 4.943 4.640 0.000 0.000 0.371 102 D C 1.991 178.298 176.300 0.012 0.000 1.086 102 D CA 0.582 54.588 54.000 0.010 0.000 0.982 102 D CB -0.117 40.686 40.800 0.006 0.000 1.872 102 D HN 0.346 nan 8.370 nan 0.000 0.543 103 A N -0.014 122.812 122.820 0.009 0.000 2.119 103 A HA 0.028 4.348 4.320 0.000 0.000 0.217 103 A C 1.966 179.560 177.584 0.018 0.000 1.153 103 A CA 1.883 53.926 52.037 0.010 0.000 0.692 103 A CB -0.534 18.467 19.000 0.002 0.000 0.799 103 A HN 0.295 nan 8.150 nan 0.000 0.458 104 T N -0.305 114.261 114.554 0.020 0.000 2.809 104 T HA -0.010 4.340 4.350 0.000 0.000 0.260 104 T C 1.811 176.544 174.700 0.054 0.000 1.039 104 T CA 1.153 63.273 62.100 0.034 0.000 1.141 104 T CB -0.272 68.610 68.868 0.024 0.000 0.869 104 T HN 0.429 nan 8.240 nan 0.000 0.437 105 I N 0.699 121.292 120.570 0.038 0.000 2.335 105 I HA -0.204 3.966 4.170 0.000 0.000 0.251 105 I C 2.295 178.435 176.117 0.038 0.000 1.129 105 I CA 1.480 62.801 61.300 0.035 0.000 1.402 105 I CB -0.012 38.001 38.000 0.022 0.000 1.069 105 I HN 0.131 nan 8.210 nan 0.000 0.424 106 K N 0.491 120.913 120.400 0.037 0.000 2.002 106 K HA -0.214 4.106 4.320 0.000 0.000 0.209 106 K C 2.107 178.741 176.600 0.057 0.000 1.048 106 K CA 1.755 58.063 56.287 0.035 0.000 0.930 106 K CB -0.066 32.450 32.500 0.028 0.000 0.714 106 K HN 0.247 nan 8.250 nan 0.000 0.438 107 K N 0.680 121.135 120.400 0.092 0.000 2.026 107 K HA -0.164 4.156 4.320 0.000 0.000 0.208 107 K C 1.995 178.726 176.600 0.218 0.000 1.048 107 K CA 1.695 58.091 56.287 0.181 0.000 0.929 107 K CB -0.035 32.585 32.500 0.201 0.000 0.713 107 K HN 0.236 nan 8.250 nan 0.000 0.439 108 E N 0.581 120.880 120.200 0.165 0.000 2.153 108 E HA -0.233 4.117 4.350 0.000 0.000 0.194 108 E C 2.133 178.720 176.600 -0.022 0.000 0.988 108 E CA 0.862 57.294 56.400 0.052 0.000 0.811 108 E CB 0.014 29.753 29.700 0.065 0.000 0.746 108 E HN 0.169 nan 8.360 nan 0.000 0.466 109 Q N 1.556 121.361 119.800 0.009 0.000 2.119 109 Q HA -0.101 4.239 4.340 0.000 0.000 0.201 109 Q C 1.642 177.630 176.000 -0.019 0.000 0.972 109 Q CA 1.519 57.317 55.803 -0.008 0.000 0.847 109 Q CB 0.103 28.843 28.738 0.003 0.000 0.903 109 Q HN 0.095 nan 8.270 nan 0.000 0.433 110 K N -0.481 119.917 120.400 -0.003 0.000 2.097 110 K HA -0.129 4.191 4.320 0.000 0.000 0.205 110 K C 1.904 178.477 176.600 -0.045 0.000 1.050 110 K CA 1.048 57.331 56.287 -0.008 0.000 0.938 110 K CB -0.230 32.285 32.500 0.025 0.000 0.718 110 K HN 0.160 nan 8.250 nan 0.000 0.442 111 L N 1.667 122.830 121.223 -0.100 0.000 2.012 111 L HA -0.153 4.187 4.340 0.000 0.000 0.210 111 L C 2.038 178.821 176.870 -0.145 0.000 1.073 111 L CA 1.483 56.198 54.840 -0.209 0.000 0.748 111 L CB -0.363 41.392 42.059 -0.508 0.000 0.891 111 L HN 0.253 nan 8.230 nan 0.000 0.431 112 I N -2.162 118.343 120.570 -0.109 0.000 2.500 112 I HA -0.192 3.978 4.170 0.000 0.000 0.252 112 I C 2.369 178.454 176.117 -0.053 0.000 1.142 112 I CA 1.327 62.581 61.300 -0.076 0.000 1.451 112 I CB -0.339 37.627 38.000 -0.057 0.000 1.093 112 I HN 0.361 nan 8.210 nan 0.000 0.430 113 Q N 1.789 121.561 119.800 -0.046 0.000 2.030 113 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 113 Q C 2.270 178.247 176.000 -0.038 0.000 0.986 113 Q CA 2.824 58.606 55.803 -0.035 0.000 0.843 113 Q CB -0.569 28.151 28.738 -0.030 0.000 0.904 113 Q HN 0.668 nan 8.270 nan 0.000 0.420 114 A N 0.065 122.858 122.820 -0.045 0.000 1.883 114 A HA -0.285 4.035 4.320 0.000 0.000 0.217 114 A C 2.069 179.633 177.584 -0.035 0.000 1.186 114 A CA 1.857 53.869 52.037 -0.042 0.000 0.624 114 A CB -0.764 18.210 19.000 -0.045 0.000 0.822 114 A HN 0.590 nan 8.150 nan 0.000 0.444 115 Q N -0.568 119.204 119.800 -0.047 0.000 2.096 115 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 115 Q C 2.003 177.990 176.000 -0.021 0.000 0.982 115 Q CA 1.894 57.673 55.803 -0.038 0.000 0.850 115 Q CB -0.274 28.430 28.738 -0.056 0.000 0.901 115 Q HN 0.814 nan 8.270 nan 0.000 0.422 116 N N -0.059 118.627 118.700 -0.023 0.000 2.120 116 N HA -0.126 4.614 4.740 0.000 0.000 0.188 116 N C 1.605 177.115 175.510 0.001 0.000 1.024 116 N CA 0.890 53.934 53.050 -0.011 0.000 0.852 116 N CB 0.016 38.494 38.487 -0.014 0.000 1.003 116 N HN 0.122 nan 8.380 nan 0.000 0.424 117 L N -0.086 121.134 121.223 -0.005 0.000 2.156 117 L HA -0.064 4.276 4.340 0.000 0.000 0.208 117 L C 2.001 178.893 176.870 0.035 0.000 1.095 117 L CA 0.475 55.315 54.840 0.000 0.000 0.770 117 L CB -0.212 41.828 42.059 -0.031 0.000 0.914 117 L HN 0.083 nan 8.230 nan 0.000 0.439 118 V N 0.298 120.234 119.914 0.037 0.000 2.261 118 V HA -0.325 3.795 4.120 0.000 0.000 0.246 118 V C 3.250 179.394 176.094 0.083 0.000 1.047 118 V CA 2.395 64.746 62.300 0.084 0.000 1.015 118 V CB -1.029 30.825 31.823 0.052 0.000 0.642 118 V HN 0.535 nan 8.190 nan 0.000 0.446 119 R N -0.132 120.390 120.500 0.037 0.000 2.119 119 R HA -0.258 4.082 4.340 0.000 0.000 0.246 119 R C 2.147 178.464 176.300 0.029 0.000 1.146 119 R CA 2.138 58.250 56.100 0.020 0.000 0.962 119 R CB -1.122 29.183 30.300 0.008 0.000 0.863 119 R HN 0.618 nan 8.270 nan 0.000 0.442 120 E N -1.150 119.081 120.200 0.053 0.000 2.216 120 E HA -0.020 4.330 4.350 0.000 0.000 0.192 120 E C 1.803 178.475 176.600 0.120 0.000 0.988 120 E CA 0.607 57.046 56.400 0.065 0.000 0.834 120 E CB -0.150 29.582 29.700 0.053 0.000 0.772 120 E HN 0.526 nan 8.360 nan 0.000 0.479 121 F N 2.411 122.327 119.950 -0.056 0.000 2.075 121 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 121 F C 2.034 177.706 175.800 -0.213 0.000 1.113 121 F CA 1.584 59.529 58.000 -0.092 0.000 1.218 121 F CB -0.499 38.463 39.000 -0.064 0.000 0.984 121 F HN -0.016 nan 8.300 nan 0.000 0.472 122 E N 0.066 120.118 120.200 -0.248 0.000 2.187 122 E HA -0.289 4.061 4.350 0.000 0.000 0.199 122 E C 2.225 178.670 176.600 -0.260 0.000 1.004 122 E CA 2.121 58.299 56.400 -0.370 0.000 0.813 122 E CB -0.210 29.402 29.700 -0.147 0.000 0.736 122 E HN 0.495 nan 8.360 nan 0.000 0.468 123 K N -0.172 120.172 120.400 -0.094 0.000 2.262 123 K HA 0.058 4.379 4.320 0.000 0.000 0.200 123 K C 1.896 178.558 176.600 0.104 0.000 1.049 123 K CA 1.371 57.672 56.287 0.023 0.000 0.979 123 K CB -0.078 32.441 32.500 0.030 0.000 0.773 123 K HN 0.022 nan 8.250 nan 0.000 0.474 124 T N -1.433 113.172 114.554 0.086 0.000 2.964 124 T HA 0.110 4.460 4.350 0.000 0.000 0.250 124 T C -0.136 174.712 174.700 0.248 0.000 0.982 124 T CA 0.196 62.394 62.100 0.164 0.000 0.959 124 T CB -0.010 68.938 68.868 0.133 0.000 1.141 124 T HN 0.683 nan 8.240 nan 0.000 0.494 125 H N 2.479 121.550 119.070 0.001 0.000 2.731 125 H HA -0.136 4.420 4.556 0.000 0.000 0.305 125 H C 0.208 175.655 175.328 0.198 0.000 1.132 125 H CA 1.051 57.084 56.048 -0.024 0.000 1.148 125 H CB -2.143 27.554 29.762 -0.108 0.000 1.379 125 H HN 0.521 nan 8.280 nan 0.000 0.398 126 T N -3.590 111.187 114.554 0.373 0.000 2.918 126 T HA 0.398 4.748 4.350 0.000 0.000 0.283 126 T C 1.446 176.309 174.700 0.271 0.000 1.001 126 T CA -0.190 62.069 62.100 0.264 0.000 1.041 126 T CB 2.481 71.446 68.868 0.162 0.000 1.028 126 T HN 0.064 nan 8.240 nan 0.000 0.511 127 V N 1.800 121.815 119.914 0.168 0.000 2.332 127 V HA -0.173 3.947 4.120 0.000 0.000 0.248 127 V C 2.529 178.665 176.094 0.071 0.000 1.055 127 V CA 2.770 65.146 62.300 0.127 0.000 1.038 127 V CB -1.097 30.777 31.823 0.086 0.000 0.651 127 V HN 1.066 nan 8.190 nan 0.000 0.450 128 S N -0.063 115.667 115.700 0.049 0.000 2.378 128 S HA -0.289 4.181 4.470 0.000 0.000 0.229 128 S C 2.061 176.631 174.600 -0.051 0.000 1.052 128 S CA 2.220 60.424 58.200 0.006 0.000 1.084 128 S CB -0.683 62.532 63.200 0.025 0.000 0.950 128 S HN 0.956 nan 8.310 nan 0.000 0.440 129 A N -0.140 122.663 122.820 -0.028 0.000 1.970 129 A HA -0.001 4.319 4.320 0.000 0.000 0.216 129 A C 1.748 179.048 177.584 -0.473 0.000 1.170 129 A CA 1.747 53.733 52.037 -0.085 0.000 0.645 129 A CB -0.840 18.251 19.000 0.152 0.000 0.816 129 A HN 0.732 nan 8.150 nan 0.000 0.447 130 H N 0.226 118.801 119.070 -0.826 0.000 2.293 130 H HA -0.073 4.483 4.556 0.000 0.000 0.300 130 H C 2.169 177.147 175.328 -0.584 0.000 1.082 130 H CA 2.141 57.401 56.048 -1.314 0.000 1.308 130 H CB -0.210 29.066 29.762 -0.810 0.000 1.375 130 H HN 0.384 nan 8.280 nan 0.000 0.495 131 R N 0.443 120.634 120.500 -0.516 0.000 2.112 131 R HA -0.164 4.176 4.340 0.000 0.000 0.242 131 R C 2.496 178.599 176.300 -0.328 0.000 1.137 131 R CA 2.083 57.947 56.100 -0.392 0.000 0.944 131 R CB -0.214 29.986 30.300 -0.167 0.000 0.857 131 R HN 0.412 nan 8.270 nan 0.000 0.435 132 K N 0.158 120.404 120.400 -0.257 0.000 2.002 132 K HA -0.090 4.230 4.320 0.000 0.000 0.209 132 K C 2.264 178.746 176.600 -0.196 0.000 1.048 132 K CA 1.363 57.542 56.287 -0.180 0.000 0.930 132 K CB -0.217 32.211 32.500 -0.120 0.000 0.714 132 K HN 0.164 nan 8.250 nan 0.000 0.438 133 A N 1.247 123.914 122.820 -0.256 0.000 1.908 133 A HA -0.256 4.064 4.320 0.000 0.000 0.218 133 A C 2.170 179.628 177.584 -0.210 0.000 1.181 133 A CA 1.712 53.630 52.037 -0.198 0.000 0.627 133 A CB -0.537 18.354 19.000 -0.182 0.000 0.818 133 A HN 0.231 nan 8.150 nan 0.000 0.445 134 Q N 0.071 119.663 119.800 -0.347 0.000 2.050 134 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 134 Q C 2.052 177.950 176.000 -0.171 0.000 0.980 134 Q CA 2.367 58.004 55.803 -0.277 0.000 0.840 134 Q CB -0.318 28.150 28.738 -0.450 0.000 0.898 134 Q HN 0.699 nan 8.270 nan 0.000 0.424 135 K N -0.881 119.415 120.400 -0.173 0.000 2.025 135 K HA -0.102 4.218 4.320 0.000 0.000 0.207 135 K C 1.930 178.483 176.600 -0.078 0.000 1.049 135 K CA 1.189 57.411 56.287 -0.109 0.000 0.933 135 K CB -0.352 32.087 32.500 -0.102 0.000 0.714 135 K HN 0.213 nan 8.250 nan 0.000 0.438 136 A N 0.901 123.672 122.820 -0.082 0.000 1.873 136 A HA -0.182 4.138 4.320 0.000 0.000 0.218 136 A C 2.283 179.842 177.584 -0.042 0.000 1.193 136 A CA 2.113 54.116 52.037 -0.056 0.000 0.629 136 A CB -1.020 17.945 19.000 -0.059 0.000 0.826 136 A HN 0.200 nan 8.150 nan 0.000 0.447 137 V N 1.043 120.928 119.914 -0.048 0.000 2.332 137 V HA -0.287 3.833 4.120 0.000 0.000 0.248 137 V C 2.179 178.265 176.094 -0.014 0.000 1.055 137 V CA 2.209 64.494 62.300 -0.026 0.000 1.038 137 V CB -0.965 30.845 31.823 -0.021 0.000 0.651 137 V HN 0.579 nan 8.190 nan 0.000 0.450 138 N N -0.191 118.494 118.700 -0.026 0.000 2.453 138 N HA -0.026 4.714 4.740 0.000 0.000 0.183 138 N C 1.575 177.082 175.510 -0.005 0.000 1.041 138 N CA 0.954 53.995 53.050 -0.015 0.000 0.900 138 N CB -0.122 38.349 38.487 -0.027 0.000 0.961 138 N HN 0.435 nan 8.380 nan 0.000 0.443 139 L N 0.398 121.617 121.223 -0.007 0.000 2.446 139 L HA 0.092 4.432 4.340 0.000 0.000 0.219 139 L C 0.319 177.206 176.870 0.028 0.000 1.116 139 L CA 0.047 54.889 54.840 0.004 0.000 0.844 139 L CB 0.118 42.174 42.059 -0.005 0.000 0.970 139 L HN -0.156 nan 8.230 nan 0.000 0.457 140 V N 0.183 120.119 119.914 0.038 0.000 2.763 140 V HA -0.065 4.055 4.120 0.000 0.000 0.306 140 V C 0.909 177.075 176.094 0.121 0.000 1.059 140 V CA 0.125 62.479 62.300 0.090 0.000 1.138 140 V CB 1.277 33.144 31.823 0.074 0.000 0.940 140 V HN 0.174 nan 8.190 nan 0.000 0.489 141 S N 2.437 118.255 115.700 0.197 0.000 2.576 141 S HA 0.391 4.861 4.470 0.000 0.000 0.276 141 S C 1.067 175.701 174.600 0.056 0.000 1.339 141 S CA 0.081 58.332 58.200 0.085 0.000 1.039 141 S CB 0.681 63.878 63.200 -0.004 0.000 0.902 141 S HN 0.809 nan 8.310 nan 0.000 0.516 142 F N 2.786 122.739 119.950 0.004 0.000 2.494 142 F HA 0.046 4.573 4.527 0.000 0.000 0.298 142 F C 1.896 177.662 175.800 -0.057 0.000 1.106 142 F CA 1.473 59.469 58.000 -0.007 0.000 1.452 142 F CB -1.405 37.588 39.000 -0.011 0.000 1.085 142 F HN 1.000 nan 8.300 nan 0.000 0.569 143 E N -0.947 119.167 120.200 -0.143 0.000 2.268 143 E HA -0.202 4.148 4.350 0.000 0.000 0.195 143 E C 0.975 177.341 176.600 -0.390 0.000 0.995 143 E CA 1.838 58.066 56.400 -0.286 0.000 0.836 143 E CB -0.606 28.863 29.700 -0.384 0.000 0.763 143 E HN 0.669 nan 8.360 nan 0.000 0.491 144 Y N 1.382 121.681 120.300 -0.001 0.000 2.658 144 Y HA 0.210 4.760 4.550 0.000 0.000 0.276 144 Y C 1.542 177.442 175.900 0.000 0.000 1.167 144 Y CA -0.240 57.860 58.100 -0.001 0.000 1.230 144 Y CB 0.103 38.563 38.460 -0.001 0.000 1.144 144 Y HN 0.056 nan 8.280 nan 0.000 0.529 145 K N -0.688 119.763 120.400 0.085 0.000 2.169 145 K HA -0.276 4.044 4.320 0.000 0.000 0.213 145 K C 1.419 178.058 176.600 0.064 0.000 1.050 145 K CA 2.323 58.645 56.287 0.058 0.000 0.935 145 K CB -1.087 31.427 32.500 0.022 0.000 0.722 145 K HN 0.272 nan 8.250 nan 0.000 0.468 146 V N 1.560 121.517 119.914 0.072 0.000 2.244 146 V HA -0.183 3.937 4.120 0.000 0.000 0.244 146 V C 2.570 178.699 176.094 0.059 0.000 1.042 146 V CA 2.194 64.529 62.300 0.058 0.000 1.006 146 V CB -0.483 31.371 31.823 0.051 0.000 0.641 146 V HN 0.363 nan 8.190 nan 0.000 0.446 147 K N 0.381 120.826 120.400 0.076 0.000 2.365 147 K HA -0.087 4.233 4.320 0.000 0.000 0.199 147 K C 1.996 178.615 176.600 0.032 0.000 1.045 147 K CA 1.176 57.488 56.287 0.041 0.000 0.962 147 K CB -0.357 32.152 32.500 0.014 0.000 0.759 147 K HN 0.406 nan 8.250 nan 0.000 0.469 148 K N 0.021 120.456 120.400 0.058 0.000 2.001 148 K HA -0.094 4.226 4.320 0.000 0.000 0.208 148 K C 1.968 178.589 176.600 0.035 0.000 1.048 148 K CA 1.634 57.949 56.287 0.046 0.000 0.932 148 K CB -0.092 32.448 32.500 0.068 0.000 0.715 148 K HN 0.089 nan 8.250 nan 0.000 0.437 149 M N 0.606 120.228 119.600 0.036 0.000 2.082 149 M HA -0.206 4.274 4.480 0.000 0.000 0.258 149 M C 2.154 178.470 176.300 0.027 0.000 1.069 149 M CA 1.639 56.956 55.300 0.030 0.000 1.102 149 M CB -0.501 32.115 32.600 0.027 0.000 1.336 149 M HN -0.029 nan 8.290 nan 0.000 0.404 150 V N 0.725 120.654 119.914 0.025 0.000 2.343 150 V HA -0.234 3.886 4.120 0.000 0.000 0.247 150 V C 2.327 178.433 176.094 0.021 0.000 1.051 150 V CA 1.690 64.002 62.300 0.020 0.000 1.036 150 V CB -0.920 30.913 31.823 0.016 0.000 0.654 150 V HN 0.455 nan 8.190 nan 0.000 0.451 151 L N -0.427 120.808 121.223 0.019 0.000 2.056 151 L HA -0.186 4.154 4.340 0.000 0.000 0.207 151 L C 2.680 179.572 176.870 0.037 0.000 1.078 151 L CA 1.525 56.379 54.840 0.022 0.000 0.749 151 L CB -0.618 41.447 42.059 0.010 0.000 0.901 151 L HN 0.324 nan 8.230 nan 0.000 0.433 152 Q N 0.619 120.440 119.800 0.035 0.000 2.061 152 Q HA -0.272 4.068 4.340 0.000 0.000 0.204 152 Q C 2.031 178.063 176.000 0.053 0.000 0.984 152 Q CA 1.907 57.736 55.803 0.044 0.000 0.846 152 Q CB -0.127 28.632 28.738 0.035 0.000 0.902 152 Q HN 0.308 nan 8.270 nan 0.000 0.421 153 E N -0.204 120.020 120.200 0.040 0.000 2.058 153 E HA -0.166 4.184 4.350 0.000 0.000 0.194 153 E C 1.960 178.584 176.600 0.041 0.000 0.997 153 E CA 1.460 57.882 56.400 0.037 0.000 0.801 153 E CB -0.063 29.652 29.700 0.026 0.000 0.746 153 E HN 0.332 nan 8.360 nan 0.000 0.450 154 R N -0.286 120.237 120.500 0.039 0.000 2.127 154 R HA -0.110 4.230 4.340 0.000 0.000 0.238 154 R C 2.364 178.705 176.300 0.068 0.000 1.134 154 R CA 1.356 57.478 56.100 0.036 0.000 0.975 154 R CB -0.342 29.975 30.300 0.028 0.000 0.865 154 R HN 0.278 nan 8.270 nan 0.000 0.447 155 I N 0.870 121.512 120.570 0.119 0.000 2.133 155 I HA -0.266 3.905 4.170 0.000 0.000 0.238 155 I C 1.637 177.873 176.117 0.198 0.000 1.074 155 I CA 1.288 62.728 61.300 0.233 0.000 1.342 155 I CB -0.351 37.788 38.000 0.232 0.000 1.053 155 I HN 0.116 nan 8.210 nan 0.000 0.404 156 D N 1.017 121.496 120.400 0.131 0.000 2.170 156 D HA -0.225 4.415 4.640 0.000 0.000 0.193 156 D C 1.782 178.120 176.300 0.062 0.000 1.004 156 D CA 1.519 55.576 54.000 0.095 0.000 0.860 156 D CB -0.658 40.179 40.800 0.063 0.000 0.931 156 D HN 0.329 nan 8.370 nan 0.000 0.448 157 N N 0.242 118.967 118.700 0.041 0.000 2.084 157 N HA -0.114 4.626 4.740 0.000 0.000 0.190 157 N C 2.085 177.579 175.510 -0.027 0.000 1.030 157 N CA 0.602 53.656 53.050 0.007 0.000 0.849 157 N CB -0.568 37.920 38.487 0.002 0.000 1.012 157 N HN 0.053 nan 8.380 nan 0.000 0.423 158 V N 1.373 121.231 119.914 -0.093 0.000 2.324 158 V HA -0.220 3.900 4.120 0.000 0.000 0.250 158 V C 2.307 178.328 176.094 -0.121 0.000 1.060 158 V CA 1.352 63.495 62.300 -0.261 0.000 1.042 158 V CB -0.655 30.693 31.823 -0.793 0.000 0.650 158 V HN 0.292 nan 8.190 nan 0.000 0.450 159 L N 0.103 121.328 121.223 0.004 0.000 2.083 159 L HA -0.219 4.121 4.340 0.000 0.000 0.209 159 L C 2.985 179.865 176.870 0.017 0.000 1.083 159 L CA 2.172 57.038 54.840 0.043 0.000 0.752 159 L CB -0.880 41.220 42.059 0.070 0.000 0.899 159 L HN 0.467 nan 8.230 nan 0.000 0.433 160 K N -0.819 119.589 120.400 0.014 0.000 2.097 160 K HA -0.184 4.136 4.320 0.000 0.000 0.205 160 K C 1.937 178.540 176.600 0.006 0.000 1.050 160 K CA 1.138 57.430 56.287 0.010 0.000 0.938 160 K CB -0.701 31.805 32.500 0.010 0.000 0.718 160 K HN 0.266 nan 8.250 nan 0.000 0.442 161 Q N -0.763 119.042 119.800 0.008 0.000 2.291 161 Q HA 0.082 4.422 4.340 0.000 0.000 0.206 161 Q C 0.995 176.994 176.000 -0.001 0.000 0.976 161 Q CA 1.098 56.906 55.803 0.008 0.000 0.875 161 Q CB -0.429 28.329 28.738 0.033 0.000 0.927 161 Q HN 0.878 nan 8.270 nan 0.000 0.450 162 G N -0.211 108.598 108.800 0.015 0.000 2.629 162 G HA2 -0.052 3.908 3.960 0.000 0.000 0.686 162 G HA3 -0.052 3.908 3.960 0.000 0.000 0.686 162 G C -1.665 173.260 174.900 0.041 0.000 1.232 162 G CA -0.811 44.295 45.100 0.011 0.000 0.803 162 G HN 0.067 nan 8.290 nan 0.000 0.638 163 L N 0.094 121.342 121.223 0.042 0.000 2.354 163 L HA 0.934 5.274 4.340 0.000 0.000 0.269 163 L C 0.421 177.320 176.870 0.047 0.000 1.005 163 L CA -0.963 53.928 54.840 0.085 0.000 0.819 163 L CB 1.777 43.899 42.059 0.105 0.000 1.311 163 L HN 1.057 nan 8.230 nan 0.000 0.423 164 V N 2.049 121.997 119.914 0.057 0.000 3.156 164 V HA 0.925 5.045 4.120 0.000 0.000 0.311 164 V C 0.239 176.368 176.094 0.059 0.000 1.208 164 V CA 0.221 62.543 62.300 0.037 0.000 1.063 164 V CB 1.919 33.744 31.823 0.003 0.000 1.098 164 V HN 1.051 nan 8.190 nan 0.000 0.452 165 R N 0.000 120.525 120.500 0.042 0.000 0.000 165 R HA 0.000 4.340 4.340 0.000 0.000 0.000 165 R CA 0.000 56.127 56.100 0.045 0.000 0.000 165 R CB 0.000 30.327 30.300 0.045 0.000 0.000 165 R HN 0.000 nan 8.270 nan 0.000 0.000