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 2msb_1_A DATA FIRST_RESID 109 DATA SEQUENCE KKFFVTNHER MPFSKVKALc SELRGTVAIP RNAEENKAIQ EVAKTSAFLG DATA SEQUENCE ITDEVTEGQF MYVTGGRLTY SNWKKDEPND HGSGEDcVTI VDNGLWNDIS DATA SEQUENCE cQASHTAVcE FP 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 109 K HA 0.000 nan 4.320 nan 0.000 0.191 109 K C 0.000 176.351 176.600 -0.415 0.000 0.988 109 K CA 0.000 nan 56.287 nan 0.000 0.838 109 K CB 0.000 nan 32.500 nan 0.000 1.064 110 K N -0.126 119.974 120.400 -0.499 0.000 2.267 110 K HA 0.859 5.186 4.320 0.012 0.000 0.246 110 K C -1.236 174.863 176.600 -0.836 0.000 0.954 110 K CA -0.832 55.085 56.287 -0.617 0.000 0.824 110 K CB 1.572 33.667 32.500 -0.675 0.000 1.167 110 K HN 0.391 nan 8.250 nan 0.000 0.431 111 F N 1.214 120.931 119.950 -0.388 0.000 2.480 111 F HA 0.473 5.009 4.527 0.015 0.000 0.329 111 F C -0.503 175.077 175.800 -0.367 0.000 1.091 111 F CA -0.698 57.155 58.000 -0.245 0.000 0.972 111 F CB 0.954 39.923 39.000 -0.052 0.000 1.150 111 F HN 0.270 nan 8.300 nan 0.000 0.467 112 F N 2.351 122.462 119.950 0.269 0.000 2.493 112 F HA 0.706 5.239 4.527 0.010 0.000 0.329 112 F C -0.257 175.646 175.800 0.173 0.000 1.126 112 F CA -1.205 56.902 58.000 0.180 0.000 0.937 112 F CB 1.800 40.856 39.000 0.094 0.000 1.146 112 F HN 0.273 nan 8.300 nan 0.000 0.442 113 V N -0.492 119.624 119.914 0.337 0.000 3.040 113 V HA 0.948 5.075 4.120 0.012 0.000 0.312 113 V C -0.730 175.439 176.094 0.123 0.000 1.115 113 V CA -0.554 61.868 62.300 0.204 0.000 0.998 113 V CB 1.676 33.624 31.823 0.208 0.000 1.042 113 V HN 0.778 nan 8.190 nan 0.000 0.433 114 T N 1.028 115.582 114.554 0.000 0.000 2.868 114 T HA 0.484 4.841 4.350 0.012 0.000 0.306 114 T C -0.164 174.428 174.700 -0.180 0.000 1.224 114 T CA 0.101 62.145 62.100 -0.093 0.000 1.012 114 T CB 1.813 70.564 68.868 -0.195 0.000 1.221 114 T HN 1.143 nan 8.240 nan 0.000 0.499 115 N N 1.150 119.782 118.700 -0.114 0.000 2.184 115 N HA 0.160 4.908 4.740 0.012 0.000 0.206 115 N C 0.474 176.008 175.510 0.039 0.000 1.151 115 N CA 0.240 53.268 53.050 -0.037 0.000 0.878 115 N CB -0.519 37.990 38.487 0.037 0.000 1.014 115 N HN 0.945 nan 8.380 nan 0.000 0.512 116 H N -1.873 117.230 119.070 0.055 0.000 3.882 116 H HA -0.172 4.386 4.556 0.003 0.000 0.165 116 H C -0.336 175.018 175.328 0.042 0.000 0.896 116 H CA 1.387 57.462 56.048 0.045 0.000 1.243 116 H CB -1.333 28.450 29.762 0.034 0.000 0.958 116 H HN 0.458 nan 8.280 nan 0.000 0.400 117 E N 1.654 121.935 120.200 0.134 0.000 2.383 117 E HA 0.224 4.581 4.350 0.012 0.000 0.264 117 E C -0.073 176.585 176.600 0.096 0.000 1.050 117 E CA -0.299 56.162 56.400 0.101 0.000 0.896 117 E CB 0.643 30.391 29.700 0.079 0.000 0.982 117 E HN 0.267 nan 8.360 nan 0.000 0.424 118 R N 3.908 124.454 120.500 0.078 0.000 2.338 118 R HA 0.455 4.802 4.340 0.012 0.000 0.317 118 R C -0.209 176.146 176.300 0.092 0.000 0.968 118 R CA -0.250 55.894 56.100 0.073 0.000 0.849 118 R CB 1.177 31.483 30.300 0.009 0.000 1.128 118 R HN 0.514 nan 8.270 nan 0.000 0.448 119 M N 0.361 120.060 119.600 0.164 0.000 2.721 119 M HA 0.596 5.084 4.480 0.012 0.000 0.271 119 M C -2.945 173.546 176.300 0.317 0.000 1.259 119 M CA -2.626 52.778 55.300 0.173 0.000 0.835 119 M CB 2.207 34.879 32.600 0.121 0.000 1.689 119 M HN 0.118 nan 8.290 nan 0.000 0.470 120 P HA 0.157 nan 4.420 nan 0.000 0.272 120 P C -0.040 177.329 177.300 0.116 0.000 1.230 120 P CA -0.299 62.965 63.100 0.274 0.000 0.788 120 P CB 0.354 32.143 31.700 0.148 0.000 0.949 121 F N 1.929 121.637 119.950 -0.402 0.000 2.120 121 F HA -0.247 4.288 4.527 0.013 0.000 0.300 121 F C 2.469 178.090 175.800 -0.297 0.000 1.095 121 F CA 2.373 59.928 58.000 -0.742 0.000 1.249 121 F CB -0.884 37.528 39.000 -0.979 0.000 0.995 121 F HN 0.249 nan 8.300 nan 0.000 0.480 122 S N -0.115 115.479 115.700 -0.177 0.000 2.387 122 S HA -0.223 4.254 4.470 0.012 0.000 0.230 122 S C 2.187 176.661 174.600 -0.209 0.000 1.035 122 S CA 1.529 59.611 58.200 -0.197 0.000 1.014 122 S CB -0.336 62.831 63.200 -0.056 0.000 0.836 122 S HN 0.316 nan 8.310 nan 0.000 0.466 123 K N 0.774 121.097 120.400 -0.129 0.000 2.167 123 K HA 0.148 4.476 4.320 0.012 0.000 0.203 123 K C 2.167 178.701 176.600 -0.109 0.000 1.052 123 K CA 0.906 57.145 56.287 -0.081 0.000 0.956 123 K CB -1.039 31.455 32.500 -0.009 0.000 0.735 123 K HN 0.390 nan 8.250 nan 0.000 0.451 124 V N 1.847 121.668 119.914 -0.155 0.000 2.343 124 V HA -0.223 3.905 4.120 0.012 0.000 0.247 124 V C 2.266 178.211 176.094 -0.249 0.000 1.051 124 V CA 1.628 63.845 62.300 -0.138 0.000 1.036 124 V CB -0.377 31.402 31.823 -0.073 0.000 0.654 124 V HN 0.301 nan 8.190 nan 0.000 0.451 125 K N 0.343 120.466 120.400 -0.462 0.000 2.026 125 K HA -0.157 4.170 4.320 0.012 0.000 0.208 125 K C 2.365 178.836 176.600 -0.215 0.000 1.048 125 K CA 1.561 57.608 56.287 -0.401 0.000 0.929 125 K CB -0.483 31.699 32.500 -0.530 0.000 0.713 125 K HN 0.465 nan 8.250 nan 0.000 0.439 126 A N 2.106 124.820 122.820 -0.177 0.000 1.883 126 A HA -0.177 4.150 4.320 0.012 0.000 0.217 126 A C 2.086 179.627 177.584 -0.071 0.000 1.186 126 A CA 1.166 53.142 52.037 -0.102 0.000 0.624 126 A CB -0.654 18.298 19.000 -0.080 0.000 0.822 126 A HN 0.250 nan 8.150 nan 0.000 0.444 127 L N 0.164 121.348 121.223 -0.066 0.000 1.989 127 L HA -0.204 4.144 4.340 0.012 0.000 0.211 127 L C 2.473 179.327 176.870 -0.028 0.000 1.071 127 L CA 2.689 57.512 54.840 -0.030 0.000 0.749 127 L CB -1.418 40.633 42.059 -0.013 0.000 0.890 127 L HN 0.531 nan 8.230 nan 0.000 0.431 128 c N 0.122 118.684 118.600 -0.062 0.000 2.422 128 c HA -0.119 4.458 4.570 0.012 0.000 0.279 128 c C 3.261 177.300 174.090 -0.086 0.000 1.305 128 c CA 1.129 57.407 56.329 -0.086 0.000 1.757 128 c CB -1.195 41.236 42.510 -0.131 0.000 1.962 128 c HN 0.801 nan 8.230 nan 0.000 0.499 129 S N 0.849 116.503 115.700 -0.076 0.000 2.406 129 S HA -0.136 4.341 4.470 0.012 0.000 0.228 129 S C 1.629 176.218 174.600 -0.018 0.000 1.020 129 S CA 1.211 59.377 58.200 -0.056 0.000 0.965 129 S CB -0.538 62.626 63.200 -0.060 0.000 0.798 129 S HN 0.696 nan 8.310 nan 0.000 0.488 130 E N 1.109 121.304 120.200 -0.009 0.000 2.153 130 E HA 0.000 4.358 4.350 0.012 0.000 0.194 130 E C 1.734 178.361 176.600 0.045 0.000 0.988 130 E CA 1.087 57.495 56.400 0.013 0.000 0.811 130 E CB -0.263 29.444 29.700 0.011 0.000 0.746 130 E HN 0.593 nan 8.360 nan 0.000 0.466 131 L N -0.060 121.209 121.223 0.076 0.000 2.599 131 L HA 0.104 4.452 4.340 0.012 0.000 0.230 131 L C 0.361 177.377 176.870 0.243 0.000 1.141 131 L CA 0.124 55.072 54.840 0.180 0.000 0.877 131 L CB -0.146 42.099 42.059 0.309 0.000 1.009 131 L HN 0.058 nan 8.230 nan 0.000 0.447 132 R N -0.226 120.340 120.500 0.109 0.000 3.532 132 R HA -0.138 4.209 4.340 0.012 0.000 0.284 132 R C 0.363 176.685 176.300 0.036 0.000 1.140 132 R CA 0.317 56.470 56.100 0.089 0.000 0.768 132 R CB -2.316 28.057 30.300 0.122 0.000 1.252 132 R HN 0.521 nan 8.270 nan 0.000 0.454 133 G N -0.640 108.038 108.800 -0.204 0.000 3.251 133 G HA2 0.772 4.740 3.960 0.012 0.000 0.248 133 G HA3 0.772 4.740 3.960 0.012 0.000 0.248 133 G C -0.313 174.376 174.900 -0.351 0.000 1.320 133 G CA 0.232 44.961 45.100 -0.619 0.000 0.982 133 G HN 0.177 nan 8.290 nan 0.000 0.575 134 T N -3.244 111.098 114.554 -0.354 0.000 2.865 134 T HA 0.603 4.961 4.350 0.012 0.000 0.294 134 T C -0.471 174.149 174.700 -0.133 0.000 1.119 134 T CA -0.611 61.382 62.100 -0.179 0.000 1.007 134 T CB 1.360 70.161 68.868 -0.111 0.000 1.225 134 T HN 0.563 nan 8.240 nan 0.000 0.515 135 V N 1.755 121.635 119.914 -0.057 0.000 2.655 135 V HA 0.472 4.599 4.120 0.012 0.000 0.300 135 V C 1.390 177.526 176.094 0.070 0.000 1.044 135 V CA -0.345 61.963 62.300 0.014 0.000 1.095 135 V CB 0.151 32.015 31.823 0.069 0.000 0.952 135 V HN 1.269 nan 8.190 nan 0.000 0.485 136 A N 6.428 129.317 122.820 0.116 0.000 2.567 136 A HA 0.380 4.707 4.320 0.012 0.000 0.240 136 A C -0.199 177.458 177.584 0.122 0.000 1.053 136 A CA 0.437 52.588 52.037 0.190 0.000 0.755 136 A CB -0.391 18.701 19.000 0.152 0.000 0.978 136 A HN 0.740 nan 8.150 nan 0.000 0.507 137 I N 5.134 125.806 120.570 0.170 0.000 2.497 137 I HA 0.294 4.471 4.170 0.012 0.000 0.284 137 I C -2.400 173.801 176.117 0.141 0.000 1.060 137 I CA -1.990 59.376 61.300 0.110 0.000 1.071 137 I CB 2.790 40.815 38.000 0.043 0.000 1.216 137 I HN 0.473 nan 8.210 nan 0.000 0.442 138 P HA 0.283 nan 4.420 nan 0.000 0.287 138 P C -0.306 177.140 177.300 0.244 0.000 1.281 138 P CA -0.543 62.659 63.100 0.170 0.000 0.781 138 P CB 1.417 33.249 31.700 0.221 0.000 0.903 139 R N 2.383 122.933 120.500 0.084 0.000 2.312 139 R HA 0.167 4.515 4.340 0.012 0.000 0.205 139 R C 0.368 176.585 176.300 -0.138 0.000 0.904 139 R CA 0.297 56.431 56.100 0.057 0.000 1.052 139 R CB -0.380 29.910 30.300 -0.018 0.000 1.014 139 R HN 0.673 nan 8.270 nan 0.000 0.503 140 N N -2.876 115.536 118.700 -0.480 0.000 3.179 140 N HA 0.216 4.964 4.740 0.012 0.000 0.250 140 N C 0.095 174.965 175.510 -1.068 0.000 1.507 140 N CA -0.122 52.358 53.050 -0.950 0.000 0.883 140 N CB 0.189 38.444 38.487 -0.386 0.000 1.435 140 N HN -0.216 nan 8.380 nan 0.000 0.532 141 A N -0.443 121.872 122.820 -0.841 0.000 1.972 141 A HA -0.192 4.135 4.320 0.012 0.000 0.219 141 A C 1.771 179.260 177.584 -0.159 0.000 1.169 141 A CA 1.928 53.768 52.037 -0.329 0.000 0.635 141 A CB -0.996 17.938 19.000 -0.110 0.000 0.810 141 A HN 0.823 nan 8.150 nan 0.000 0.446 142 E N -0.015 120.092 120.200 -0.154 0.000 2.031 142 E HA -0.234 4.123 4.350 0.012 0.000 0.193 142 E C 1.892 178.468 176.600 -0.040 0.000 0.994 142 E CA 1.468 57.825 56.400 -0.071 0.000 0.800 142 E CB -0.186 29.477 29.700 -0.062 0.000 0.752 142 E HN 0.745 nan 8.360 nan 0.000 0.447 143 E N 0.108 120.281 120.200 -0.045 0.000 2.110 143 E HA -0.193 4.164 4.350 0.012 0.000 0.193 143 E C 1.981 178.514 176.600 -0.111 0.000 0.988 143 E CA 1.022 57.436 56.400 0.023 0.000 0.804 143 E CB -0.150 29.617 29.700 0.112 0.000 0.745 143 E HN 0.216 nan 8.360 nan 0.000 0.458 144 N N 1.264 119.931 118.700 -0.055 0.000 2.120 144 N HA -0.199 4.548 4.740 0.012 0.000 0.188 144 N C 1.691 177.191 175.510 -0.017 0.000 1.024 144 N CA 1.332 54.406 53.050 0.041 0.000 0.852 144 N CB 0.060 38.688 38.487 0.236 0.000 1.003 144 N HN -0.026 nan 8.380 nan 0.000 0.424 145 K N -0.264 120.125 120.400 -0.019 0.000 2.057 145 K HA -0.033 4.294 4.320 0.012 0.000 0.206 145 K C 1.867 178.444 176.600 -0.039 0.000 1.050 145 K CA 1.126 57.404 56.287 -0.015 0.000 0.935 145 K CB -0.221 32.277 32.500 -0.003 0.000 0.715 145 K HN 0.231 nan 8.250 nan 0.000 0.439 146 A N 1.344 124.133 122.820 -0.052 0.000 1.908 146 A HA -0.152 4.175 4.320 0.012 0.000 0.218 146 A C 2.058 179.546 177.584 -0.159 0.000 1.181 146 A CA 1.502 53.521 52.037 -0.029 0.000 0.627 146 A CB -0.551 18.508 19.000 0.098 0.000 0.818 146 A HN 0.345 nan 8.150 nan 0.000 0.445 147 I N -0.791 119.532 120.570 -0.412 0.000 2.252 147 I HA -0.279 3.898 4.170 0.012 0.000 0.245 147 I C 2.779 178.790 176.117 -0.177 0.000 1.102 147 I CA 1.643 62.666 61.300 -0.461 0.000 1.385 147 I CB -0.333 37.327 38.000 -0.566 0.000 1.064 147 I HN 0.530 nan 8.210 nan 0.000 0.414 148 Q N 0.904 120.638 119.800 -0.110 0.000 2.096 148 Q HA -0.248 4.099 4.340 0.012 0.000 0.204 148 Q C 2.031 178.022 176.000 -0.015 0.000 0.982 148 Q CA 1.554 57.333 55.803 -0.040 0.000 0.850 148 Q CB 0.100 28.832 28.738 -0.009 0.000 0.901 148 Q HN 0.397 nan 8.270 nan 0.000 0.422 149 E N -0.287 119.907 120.200 -0.009 0.000 2.150 149 E HA -0.111 4.246 4.350 0.012 0.000 0.193 149 E C 2.100 178.723 176.600 0.039 0.000 0.985 149 E CA 0.881 57.294 56.400 0.021 0.000 0.814 149 E CB -0.028 29.690 29.700 0.030 0.000 0.752 149 E HN 0.253 nan 8.360 nan 0.000 0.466 150 V N 1.246 121.179 119.914 0.031 0.000 2.323 150 V HA -0.161 3.966 4.120 0.012 0.000 0.244 150 V C 2.373 178.493 176.094 0.044 0.000 1.041 150 V CA 1.692 64.024 62.300 0.053 0.000 1.025 150 V CB -0.707 31.161 31.823 0.075 0.000 0.656 150 V HN 0.225 nan 8.190 nan 0.000 0.451 151 A N -1.188 121.645 122.820 0.020 0.000 1.897 151 A HA -0.160 4.168 4.320 0.012 0.000 0.215 151 A C 1.659 179.284 177.584 0.070 0.000 1.181 151 A CA 1.623 53.680 52.037 0.034 0.000 0.620 151 A CB -0.297 18.705 19.000 0.004 0.000 0.821 151 A HN 0.554 nan 8.150 nan 0.000 0.443 152 K N -1.870 118.560 120.400 0.051 0.000 3.426 152 K HA -0.186 4.142 4.320 0.012 0.000 0.315 152 K C 0.249 176.875 176.600 0.043 0.000 1.293 152 K CA 1.214 57.532 56.287 0.052 0.000 0.955 152 K CB -2.001 30.542 32.500 0.072 0.000 1.238 152 K HN 0.614 nan 8.250 nan 0.000 0.441 153 T N -1.219 113.358 114.554 0.039 0.000 2.661 153 T HA 0.307 4.664 4.350 0.012 0.000 0.305 153 T C -1.320 173.396 174.700 0.025 0.000 1.441 153 T CA -0.084 62.036 62.100 0.033 0.000 0.999 153 T CB 1.349 70.241 68.868 0.039 0.000 1.650 153 T HN 0.180 nan 8.240 nan 0.000 0.489 154 S N 1.012 116.736 115.700 0.040 0.000 2.537 154 S HA 0.604 5.081 4.470 0.012 0.000 0.286 154 S C 0.052 174.657 174.600 0.008 0.000 1.299 154 S CA -0.191 58.029 58.200 0.033 0.000 1.067 154 S CB 0.278 63.572 63.200 0.157 0.000 0.864 154 S HN 1.165 nan 8.310 nan 0.000 0.494 155 A N 2.485 125.243 122.820 -0.104 0.000 2.498 155 A HA 0.745 5.072 4.320 0.012 0.000 0.298 155 A C -0.804 176.676 177.584 -0.173 0.000 1.075 155 A CA -0.878 51.107 52.037 -0.086 0.000 0.714 155 A CB 0.718 19.702 19.000 -0.027 0.000 1.299 155 A HN 0.661 nan 8.150 nan 0.000 0.407 156 F N 0.689 120.641 119.950 0.003 0.000 2.418 156 F HA 0.517 5.050 4.527 0.010 0.000 0.341 156 F C 0.486 176.254 175.800 -0.054 0.000 1.120 156 F CA 0.127 58.112 58.000 -0.025 0.000 1.232 156 F CB 0.844 39.971 39.000 0.211 0.000 1.175 156 F HN 0.356 nan 8.300 nan 0.000 0.569 157 L N 1.241 122.509 121.223 0.075 0.000 2.322 157 L HA 0.501 4.848 4.340 0.012 0.000 0.269 157 L C 0.911 177.839 176.870 0.096 0.000 1.012 157 L CA -1.021 53.789 54.840 -0.050 0.000 0.815 157 L CB 1.500 43.319 42.059 -0.399 0.000 1.295 157 L HN 0.729 nan 8.230 nan 0.000 0.438 158 G N 2.664 111.552 108.800 0.147 0.000 3.353 158 G HA2 0.410 4.377 3.960 0.012 0.000 0.247 158 G HA3 0.410 4.377 3.960 0.012 0.000 0.247 158 G C -0.141 174.888 174.900 0.215 0.000 1.025 158 G CA 0.106 45.358 45.100 0.255 0.000 1.863 158 G HN 0.341 nan 8.290 nan 0.000 0.635 159 I N 0.863 121.479 120.570 0.076 0.000 2.569 159 I HA 0.495 4.672 4.170 0.012 0.000 0.290 159 I C -0.186 175.972 176.117 0.069 0.000 1.088 159 I CA -0.662 60.682 61.300 0.073 0.000 1.047 159 I CB 2.729 40.707 38.000 -0.038 0.000 1.237 159 I HN 0.202 nan 8.210 nan 0.000 0.421 160 T N 0.254 114.891 114.554 0.139 0.000 2.821 160 T HA 0.383 4.741 4.350 0.012 0.000 0.306 160 T C -1.088 173.549 174.700 -0.106 0.000 1.313 160 T CA -0.746 61.399 62.100 0.075 0.000 1.012 160 T CB 2.118 70.924 68.868 -0.103 0.000 1.298 160 T HN 0.635 nan 8.240 nan 0.000 0.502 161 D N -0.214 119.922 120.400 -0.440 0.000 2.892 161 D HA 0.204 4.852 4.640 0.012 0.000 0.291 161 D C 0.582 176.691 176.300 -0.319 0.000 1.341 161 D CA -0.452 53.166 54.000 -0.637 0.000 0.844 161 D CB 0.280 40.275 40.800 -1.341 0.000 1.093 161 D HN 0.761 nan 8.370 nan 0.000 0.480 162 E N -0.177 119.916 120.200 -0.178 0.000 2.106 162 E HA -0.086 4.272 4.350 0.012 0.000 0.192 162 E C 1.851 178.401 176.600 -0.085 0.000 0.984 162 E CA 0.743 57.083 56.400 -0.101 0.000 0.806 162 E CB 0.411 30.084 29.700 -0.044 0.000 0.750 162 E HN 0.131 nan 8.360 nan 0.000 0.458 163 V N 0.517 120.380 119.914 -0.084 0.000 2.255 163 V HA -0.105 4.022 4.120 0.012 0.000 0.243 163 V C 0.961 177.009 176.094 -0.076 0.000 1.038 163 V CA 1.394 63.657 62.300 -0.062 0.000 1.008 163 V CB 0.015 31.812 31.823 -0.044 0.000 0.645 163 V HN 0.158 nan 8.190 nan 0.000 0.449 164 T N 0.389 114.879 114.554 -0.107 0.000 2.906 164 T HA 0.327 4.684 4.350 0.012 0.000 0.302 164 T C -0.655 173.947 174.700 -0.164 0.000 1.002 164 T CA -0.368 61.669 62.100 -0.106 0.000 0.988 164 T CB 1.683 70.503 68.868 -0.080 0.000 0.972 164 T HN 0.289 nan 8.240 nan 0.000 0.447 165 E N 1.990 122.100 120.200 -0.150 0.000 2.585 165 E HA 0.307 4.665 4.350 0.012 0.000 0.252 165 E C 1.394 177.887 176.600 -0.179 0.000 0.981 165 E CA 1.602 57.895 56.400 -0.179 0.000 0.943 165 E CB -0.463 29.169 29.700 -0.113 0.000 0.923 165 E HN 0.947 nan 8.360 nan 0.000 0.486 166 G N 4.103 112.743 108.800 -0.267 0.000 2.195 166 G HA2 -0.294 3.674 3.960 0.012 0.000 0.246 166 G HA3 -0.294 3.674 3.960 0.012 0.000 0.246 166 G C -0.015 174.813 174.900 -0.120 0.000 0.984 166 G CA 0.308 45.318 45.100 -0.151 0.000 0.633 166 G HN 0.534 nan 8.290 nan 0.000 0.525 167 Q N 0.311 119.980 119.800 -0.219 0.000 2.560 167 Q HA 0.537 4.884 4.340 0.012 0.000 0.238 167 Q C -0.621 175.269 176.000 -0.183 0.000 1.079 167 Q CA -0.615 55.124 55.803 -0.105 0.000 0.866 167 Q CB 0.506 29.201 28.738 -0.072 0.000 1.153 167 Q HN 0.325 nan 8.270 nan 0.000 0.530 168 F N 2.201 122.165 119.950 0.025 0.000 2.529 168 F HA 0.204 4.738 4.527 0.012 0.000 0.365 168 F C 0.620 176.375 175.800 -0.075 0.000 1.102 168 F CA 0.575 58.588 58.000 0.022 0.000 1.271 168 F CB 0.499 39.593 39.000 0.155 0.000 1.120 168 F HN 0.280 nan 8.300 nan 0.000 0.579 169 M N 2.812 122.422 119.600 0.016 0.000 2.550 169 M HA 0.356 4.844 4.480 0.012 0.000 0.292 169 M C -1.237 175.010 176.300 -0.089 0.000 1.221 169 M CA -0.978 54.265 55.300 -0.096 0.000 0.873 169 M CB 2.117 34.702 32.600 -0.025 0.000 1.727 169 M HN 0.285 nan 8.290 nan 0.000 0.459 170 Y N 0.336 120.707 120.300 0.118 0.000 2.480 170 Y HA 0.077 4.635 4.550 0.012 0.000 0.338 170 Y C 1.494 177.448 175.900 0.089 0.000 1.220 170 Y CA -0.322 57.839 58.100 0.101 0.000 1.430 170 Y CB 0.192 38.705 38.460 0.088 0.000 1.311 170 Y HN 0.534 nan 8.280 nan 0.000 0.575 171 V N -1.183 118.889 119.914 0.263 0.000 2.720 171 V HA -0.194 3.933 4.120 0.012 0.000 0.256 171 V C 1.225 177.401 176.094 0.137 0.000 1.082 171 V CA 2.035 64.446 62.300 0.184 0.000 1.101 171 V CB -1.415 30.526 31.823 0.197 0.000 0.693 171 V HN 0.937 nan 8.190 nan 0.000 0.479 172 T N -2.087 112.558 114.554 0.153 0.000 3.144 172 T HA 0.556 4.914 4.350 0.012 0.000 0.249 172 T C 0.931 175.699 174.700 0.113 0.000 1.089 172 T CA 0.427 62.585 62.100 0.096 0.000 0.989 172 T CB -0.387 68.511 68.868 0.050 0.000 0.992 172 T HN 1.811 nan 8.240 nan 0.000 0.540 173 G N -0.559 108.337 108.800 0.160 0.000 2.617 173 G HA2 0.456 4.423 3.960 0.012 0.000 0.686 173 G HA3 0.456 4.423 3.960 0.012 0.000 0.686 173 G C -0.030 175.007 174.900 0.228 0.000 1.214 173 G CA -0.548 44.641 45.100 0.147 0.000 0.796 173 G HN 1.833 nan 8.290 nan 0.000 0.654 174 G N 0.013 108.915 108.800 0.171 0.000 2.719 174 G HA2 0.410 4.378 3.960 0.012 0.000 0.686 174 G HA3 0.410 4.378 3.960 0.012 0.000 0.686 174 G C 0.044 175.016 174.900 0.121 0.000 1.201 174 G CA 0.525 45.743 45.100 0.197 0.000 0.768 174 G HN 2.146 nan 8.290 nan 0.000 0.629 175 R N 1.156 121.699 120.500 0.072 0.000 2.539 175 R HA 0.625 4.973 4.340 0.012 0.000 0.275 175 R C 0.497 176.736 176.300 -0.101 0.000 1.077 175 R CA -0.894 55.196 56.100 -0.017 0.000 1.097 175 R CB 0.976 31.295 30.300 0.032 0.000 1.018 175 R HN 0.882 nan 8.270 nan 0.000 0.483 176 L N 2.833 123.917 121.223 -0.231 0.000 2.559 176 L HA -0.039 4.309 4.340 0.012 0.000 0.274 176 L C 0.874 177.779 176.870 0.058 0.000 1.205 176 L CA 1.041 55.725 54.840 -0.260 0.000 0.907 176 L CB 0.987 43.015 42.059 -0.052 0.000 1.153 176 L HN 1.028 nan 8.230 nan 0.000 0.490 177 T N 2.429 117.121 114.554 0.230 0.000 3.535 177 T HA 0.096 4.454 4.350 0.012 0.000 0.223 177 T C 0.439 175.252 174.700 0.188 0.000 0.933 177 T CA 0.151 62.383 62.100 0.220 0.000 1.445 177 T CB -0.717 68.308 68.868 0.262 0.000 1.286 177 T HN 0.395 nan 8.240 nan 0.000 0.436 178 Y N 3.651 124.037 120.300 0.143 0.000 2.411 178 Y HA 0.472 5.029 4.550 0.012 0.000 0.333 178 Y C -0.028 175.828 175.900 -0.073 0.000 1.186 178 Y CA -0.410 57.710 58.100 0.033 0.000 1.381 178 Y CB 0.529 39.022 38.460 0.056 0.000 1.273 178 Y HN 0.692 nan 8.280 nan 0.000 0.546 179 S N 3.498 118.418 115.700 -1.301 0.000 2.607 179 S HA 0.436 4.914 4.470 0.012 0.000 0.273 179 S C -1.167 172.162 174.600 -2.119 0.000 1.148 179 S CA -1.067 56.044 58.200 -1.814 0.000 0.833 179 S CB 1.803 64.361 63.200 -1.070 0.000 1.130 179 S HN 0.684 nan 8.310 nan 0.000 0.470 180 N N -0.067 117.054 118.700 -2.631 0.000 2.622 180 N HA 0.294 5.041 4.740 0.012 0.000 0.293 180 N C -1.766 173.067 175.510 -1.128 0.000 1.788 180 N CA -0.515 51.576 53.050 -1.599 0.000 0.860 180 N CB 0.051 37.718 38.487 -1.367 0.000 1.388 180 N HN 0.721 nan 8.380 nan 0.000 0.496 181 W N 1.557 122.462 121.300 -0.659 0.000 2.170 181 W HA 0.190 4.858 4.660 0.013 0.000 0.342 181 W C 1.248 177.651 176.519 -0.194 0.000 1.294 181 W CA -0.374 56.798 57.345 -0.288 0.000 1.246 181 W CB 0.660 29.994 29.460 -0.211 0.000 1.156 181 W HN -0.044 nan 8.180 nan 0.000 0.572 182 K N 2.723 123.243 120.400 0.201 0.000 2.202 182 K HA 0.058 4.385 4.320 0.012 0.000 0.264 182 K C 0.364 177.006 176.600 0.070 0.000 1.010 182 K CA -0.633 55.710 56.287 0.093 0.000 0.940 182 K CB 0.502 33.063 32.500 0.101 0.000 0.983 182 K HN 0.367 nan 8.250 nan 0.000 0.475 183 K N 2.416 122.831 120.400 0.025 0.000 2.489 183 K HA -0.137 4.190 4.320 0.012 0.000 0.278 183 K C -0.731 175.864 176.600 -0.008 0.000 1.000 183 K CA 0.774 57.063 56.287 0.004 0.000 1.012 183 K CB 0.257 32.754 32.500 -0.005 0.000 0.903 183 K HN 0.709 nan 8.250 nan 0.000 0.485 184 D N 1.198 121.579 120.400 -0.031 0.000 3.070 184 D HA -0.136 4.511 4.640 0.012 0.000 0.210 184 D C -0.815 175.437 176.300 -0.080 0.000 1.103 184 D CA 1.159 55.129 54.000 -0.049 0.000 0.980 184 D CB -0.491 40.292 40.800 -0.028 0.000 1.100 184 D HN 0.591 nan 8.370 nan 0.000 0.423 185 E N 0.089 120.226 120.200 -0.105 0.000 2.244 185 E HA 0.478 4.835 4.350 0.012 0.000 0.266 185 E C -2.270 173.988 176.600 -0.571 0.000 0.914 185 E CA -1.620 54.658 56.400 -0.203 0.000 0.794 185 E CB 1.700 31.401 29.700 0.002 0.000 1.210 185 E HN 0.009 nan 8.360 nan 0.000 0.414 186 P HA 0.161 nan 4.420 nan 0.000 0.280 186 P C -0.014 177.122 177.300 -0.273 0.000 1.244 186 P CA -0.258 62.435 63.100 -0.678 0.000 0.784 186 P CB 0.703 31.823 31.700 -0.967 0.000 0.913 187 N N 0.831 119.464 118.700 -0.111 0.000 2.177 187 N HA -0.015 4.732 4.740 0.012 0.000 0.218 187 N C 0.125 175.651 175.510 0.027 0.000 1.182 187 N CA -0.204 52.827 53.050 -0.031 0.000 0.882 187 N CB -0.732 37.761 38.487 0.010 0.000 1.052 187 N HN 0.266 nan 8.380 nan 0.000 0.519 188 D N 1.125 121.552 120.400 0.045 0.000 2.692 188 D HA -0.285 4.363 4.640 0.012 0.000 0.233 188 D C -0.465 175.876 176.300 0.067 0.000 1.172 188 D CA 0.625 54.659 54.000 0.057 0.000 0.636 188 D CB -1.709 39.098 40.800 0.012 0.000 1.028 188 D HN 0.521 nan 8.370 nan 0.000 0.419 189 H N -0.203 118.872 119.070 0.008 0.000 3.064 189 H HA 0.281 4.845 4.556 0.012 0.000 0.329 189 H C 1.669 177.005 175.328 0.013 0.000 1.020 189 H CA 1.915 57.969 56.048 0.009 0.000 1.402 189 H CB 0.198 29.969 29.762 0.014 0.000 1.379 189 H HN 0.533 nan 8.280 nan 0.000 0.594 190 G N 3.195 111.599 108.800 -0.660 0.000 2.622 190 G HA2 -0.427 3.540 3.960 0.012 0.000 0.307 190 G HA3 -0.427 3.540 3.960 0.012 0.000 0.307 190 G C 1.261 176.066 174.900 -0.160 0.000 1.226 190 G CA 1.620 46.467 45.100 -0.421 0.000 0.997 190 G HN 0.936 nan 8.290 nan 0.000 0.551 191 S N 0.516 116.167 115.700 -0.082 0.000 2.474 191 S HA 0.417 4.894 4.470 0.012 0.000 0.235 191 S C 1.452 176.041 174.600 -0.020 0.000 0.997 191 S CA 1.306 59.483 58.200 -0.038 0.000 0.949 191 S CB -0.187 63.006 63.200 -0.012 0.000 0.766 191 S HN 2.722 nan 8.310 nan 0.000 0.517 192 G N -0.231 108.565 108.800 -0.007 0.000 2.326 192 G HA2 0.304 4.272 3.960 0.012 0.000 0.478 192 G HA3 0.304 4.272 3.960 0.012 0.000 0.478 192 G C -1.812 173.119 174.900 0.052 0.000 1.551 192 G CA -1.052 44.056 45.100 0.013 0.000 0.946 192 G HN 0.201 nan 8.290 nan 0.000 0.671 193 E N 0.576 120.814 120.200 0.064 0.000 2.343 193 E HA 0.371 4.728 4.350 0.012 0.000 0.260 193 E C -0.952 175.712 176.600 0.105 0.000 0.908 193 E CA -0.718 55.743 56.400 0.102 0.000 0.814 193 E CB 1.877 31.657 29.700 0.134 0.000 1.302 193 E HN 0.350 nan 8.360 nan 0.000 0.408 194 D N 0.928 121.371 120.400 0.072 0.000 2.433 194 D HA 0.122 4.770 4.640 0.012 0.000 0.211 194 D C 0.032 176.368 176.300 0.060 0.000 1.114 194 D CA 0.172 54.189 54.000 0.029 0.000 0.837 194 D CB 0.457 41.225 40.800 -0.052 0.000 0.984 194 D HN 0.238 nan 8.370 nan 0.000 0.505 195 c N 0.105 118.740 118.600 0.058 0.000 2.423 195 c HA 0.723 5.301 4.570 0.012 0.000 0.378 195 c C 0.098 174.250 174.090 0.103 0.000 1.244 195 c CA -0.634 55.657 56.329 -0.063 0.000 1.978 195 c CB 2.094 44.469 42.510 -0.226 0.000 2.252 195 c HN -0.089 nan 8.230 nan 0.000 0.526 196 V N 1.498 121.413 119.914 0.002 0.000 2.588 196 V HA 0.623 4.750 4.120 0.012 0.000 0.304 196 V C -0.053 175.936 176.094 -0.175 0.000 1.042 196 V CA -0.273 61.980 62.300 -0.078 0.000 0.877 196 V CB 1.942 33.596 31.823 -0.282 0.000 0.996 196 V HN 1.045 nan 8.190 nan 0.000 0.425 197 T N 2.252 116.648 114.554 -0.263 0.000 2.856 197 T HA 0.729 5.087 4.350 0.012 0.000 0.283 197 T C -0.488 174.010 174.700 -0.335 0.000 1.008 197 T CA -0.512 61.350 62.100 -0.396 0.000 0.997 197 T CB 1.964 70.445 68.868 -0.644 0.000 0.992 197 T HN 0.601 nan 8.240 nan 0.000 0.454 198 I N 4.253 124.628 120.570 -0.325 0.000 2.342 198 I HA 0.501 4.678 4.170 0.012 0.000 0.291 198 I C 0.318 176.387 176.117 -0.081 0.000 1.010 198 I CA -0.911 60.280 61.300 -0.182 0.000 1.308 198 I CB 0.721 38.618 38.000 -0.172 0.000 1.400 198 I HN 0.765 nan 8.210 nan 0.000 0.488 199 V N 3.275 123.191 119.914 0.002 0.000 3.369 199 V HA 0.320 4.447 4.120 0.012 0.000 0.309 199 V C 0.969 177.074 176.094 0.017 0.000 1.069 199 V CA 0.244 62.546 62.300 0.004 0.000 1.042 199 V CB 1.089 32.925 31.823 0.021 0.000 1.192 199 V HN 0.903 nan 8.190 nan 0.000 0.447 200 D N 1.473 121.884 120.400 0.017 0.000 2.203 200 D HA -0.274 4.373 4.640 0.012 0.000 0.199 200 D C 1.131 177.444 176.300 0.021 0.000 0.997 200 D CA 2.188 56.199 54.000 0.018 0.000 0.863 200 D CB -0.746 40.065 40.800 0.017 0.000 0.928 200 D HN 0.836 nan 8.370 nan 0.000 0.458 201 N N -1.336 117.378 118.700 0.024 0.000 2.270 201 N HA 0.179 4.926 4.740 0.012 0.000 0.198 201 N C 1.510 177.039 175.510 0.032 0.000 1.117 201 N CA 0.385 53.449 53.050 0.023 0.000 0.845 201 N CB 0.560 39.058 38.487 0.017 0.000 0.980 201 N HN 0.389 nan 8.380 nan 0.000 0.486 202 G N -0.359 108.472 108.800 0.050 0.000 2.217 202 G HA2 -0.259 3.708 3.960 0.012 0.000 0.246 202 G HA3 -0.259 3.708 3.960 0.012 0.000 0.246 202 G C -0.140 174.839 174.900 0.133 0.000 0.990 202 G CA 0.238 45.388 45.100 0.084 0.000 0.627 202 G HN 0.318 nan 8.290 nan 0.000 0.522 203 L N -0.247 121.030 121.223 0.089 0.000 2.466 203 L HA 0.554 4.901 4.340 0.012 0.000 0.257 203 L C 0.601 177.630 176.870 0.266 0.000 1.189 203 L CA -0.713 54.167 54.840 0.066 0.000 0.813 203 L CB 0.292 42.369 42.059 0.030 0.000 1.118 203 L HN 0.169 nan 8.230 nan 0.000 0.471 204 W N 0.585 121.809 121.300 -0.126 0.000 2.627 204 W HA 0.445 5.113 4.660 0.014 0.000 0.339 204 W C -0.280 176.283 176.519 0.073 0.000 1.058 204 W CA -1.037 56.217 57.345 -0.151 0.000 1.223 204 W CB 0.816 29.964 29.460 -0.519 0.000 1.389 204 W HN 0.285 nan 8.180 nan 0.000 0.541 205 N N 1.600 120.478 118.700 0.295 0.000 2.287 205 N HA 0.190 4.937 4.740 0.012 0.000 0.289 205 N C -1.386 174.264 175.510 0.233 0.000 1.066 205 N CA -0.482 52.725 53.050 0.263 0.000 0.841 205 N CB 1.414 39.961 38.487 0.100 0.000 1.599 205 N HN 0.354 nan 8.380 nan 0.000 0.476 206 D N 2.302 122.851 120.400 0.248 0.000 2.302 206 D HA 0.396 5.044 4.640 0.012 0.000 0.248 206 D C -0.282 176.092 176.300 0.123 0.000 1.094 206 D CA -0.068 54.053 54.000 0.201 0.000 0.897 206 D CB 1.307 42.229 40.800 0.204 0.000 1.200 206 D HN 0.463 nan 8.370 nan 0.000 0.429 207 I N -0.181 120.460 120.570 0.118 0.000 3.195 207 I HA 0.234 4.412 4.170 0.012 0.000 0.313 207 I C -0.664 175.548 176.117 0.158 0.000 1.237 207 I CA -0.682 60.682 61.300 0.107 0.000 0.963 207 I CB 2.249 40.256 38.000 0.012 0.000 1.278 207 I HN 0.454 nan 8.210 nan 0.000 0.460 208 S N 2.364 118.167 115.700 0.172 0.000 2.549 208 S HA 0.042 4.519 4.470 0.012 0.000 0.286 208 S C 1.135 175.876 174.600 0.234 0.000 1.314 208 S CA -0.148 58.153 58.200 0.168 0.000 1.062 208 S CB 0.262 63.555 63.200 0.154 0.000 0.865 208 S HN 0.745 nan 8.310 nan 0.000 0.498 209 c N 3.969 122.655 118.600 0.143 0.000 2.437 209 c HA 0.028 4.605 4.570 0.012 0.000 0.283 209 c C 2.436 176.634 174.090 0.180 0.000 1.424 209 c CA -0.012 56.372 56.329 0.092 0.000 1.782 209 c CB -1.136 41.377 42.510 0.005 0.000 1.833 209 c HN 0.798 nan 8.230 nan 0.000 0.532 210 Q N 0.616 120.529 119.800 0.188 0.000 2.424 210 Q HA 0.256 4.604 4.340 0.012 0.000 0.204 210 Q C 1.104 177.243 176.000 0.233 0.000 0.933 210 Q CA 0.308 56.216 55.803 0.176 0.000 0.929 210 Q CB -0.292 28.516 28.738 0.117 0.000 1.037 210 Q HN 0.697 nan 8.270 nan 0.000 0.511 211 A N 0.893 123.911 122.820 0.330 0.000 2.366 211 A HA 0.343 4.670 4.320 0.012 0.000 0.249 211 A C 0.015 177.828 177.584 0.383 0.000 1.084 211 A CA -0.165 52.053 52.037 0.302 0.000 0.794 211 A CB 0.531 19.739 19.000 0.347 0.000 1.034 211 A HN 0.081 nan 8.150 nan 0.000 0.491 212 S N 1.428 117.183 115.700 0.090 0.000 2.429 212 S HA 0.549 5.027 4.470 0.012 0.000 0.302 212 S C -0.417 173.989 174.600 -0.324 0.000 1.115 212 S CA -0.434 57.802 58.200 0.060 0.000 1.095 212 S CB 0.136 63.347 63.200 0.018 0.000 0.987 212 S HN 0.714 nan 8.310 nan 0.000 0.474 213 H N 0.418 119.471 119.070 -0.030 0.000 2.941 213 H HA 0.354 4.917 4.556 0.013 0.000 0.344 213 H C -0.252 175.065 175.328 -0.019 0.000 1.235 213 H CA -0.763 55.153 56.048 -0.221 0.000 1.149 213 H CB 1.260 30.576 29.762 -0.744 0.000 1.885 213 H HN 0.388 nan 8.280 nan 0.000 0.558 214 T N 1.237 115.846 114.554 0.092 0.000 2.930 214 T HA 0.276 4.633 4.350 0.012 0.000 0.306 214 T C 0.392 175.186 174.700 0.156 0.000 1.045 214 T CA -0.337 61.828 62.100 0.108 0.000 1.134 214 T CB 0.349 69.263 68.868 0.078 0.000 0.961 214 T HN 0.552 nan 8.240 nan 0.000 0.545 215 A N 3.275 126.181 122.820 0.142 0.000 2.309 215 A HA 0.589 4.916 4.320 0.012 0.000 0.290 215 A C -0.323 177.316 177.584 0.090 0.000 1.206 215 A CA -0.551 51.570 52.037 0.139 0.000 0.850 215 A CB 0.245 19.307 19.000 0.104 0.000 1.118 215 A HN 0.679 nan 8.150 nan 0.000 0.523 216 V N 2.671 122.646 119.914 0.102 0.000 2.577 216 V HA 0.358 4.485 4.120 0.012 0.000 0.303 216 V C -0.280 175.882 176.094 0.114 0.000 1.042 216 V CA -0.598 61.761 62.300 0.098 0.000 0.872 216 V CB 1.274 33.141 31.823 0.072 0.000 0.998 216 V HN 1.041 nan 8.190 nan 0.000 0.423 217 c N 3.759 122.432 118.600 0.120 0.000 2.470 217 c HA 0.817 5.395 4.570 0.012 0.000 0.341 217 c C 0.086 174.213 174.090 0.061 0.000 1.190 217 c CA -0.753 55.589 56.329 0.022 0.000 1.904 217 c CB 1.355 43.816 42.510 -0.081 0.000 2.354 217 c HN 1.028 nan 8.230 nan 0.000 0.509 218 E N 0.452 120.569 120.200 -0.139 0.000 2.277 218 E HA 0.791 5.148 4.350 0.012 0.000 0.266 218 E C -1.848 174.469 176.600 -0.471 0.000 0.901 218 E CA -0.429 55.873 56.400 -0.163 0.000 0.782 218 E CB 1.433 31.075 29.700 -0.097 0.000 1.228 218 E HN 0.497 nan 8.360 nan 0.000 0.424 219 F N 0.963 120.875 119.950 -0.065 0.000 2.578 219 F HA 0.424 4.957 4.527 0.010 0.000 0.311 219 F C -2.170 173.619 175.800 -0.019 0.000 1.094 219 F CA -2.056 55.947 58.000 0.005 0.000 0.923 219 F CB 2.049 41.095 39.000 0.076 0.000 1.230 219 F HN 0.381 nan 8.300 nan 0.000 0.450 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.119 63.100 0.032 0.000 0.800 220 P CB 0.000 31.715 31.700 0.025 0.000 0.726