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 1a1g_1_A DATA FIRST_RESID 103 DATA SEQUENCE RPYACPVESC DRRFSDSSNL TRHIRIHTGQ KPFQCRICMR NFSRSDHLTT DATA SEQUENCE HIRTHTGEKP FACDICGRKF ARSDERKRHT KIHL 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 103 R HA 0.000 nan 4.340 nan 0.000 0.208 103 R C 0.000 176.259 176.300 -0.068 0.000 0.893 103 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 103 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 104 P HA 0.242 nan 4.420 nan 0.000 0.255 104 P C -0.837 176.050 177.300 -0.689 0.000 1.248 104 P CA 0.615 63.484 63.100 -0.385 0.000 0.807 104 P CB 0.213 31.631 31.700 -0.469 0.000 1.150 105 Y N -0.412 119.918 120.300 0.050 0.000 2.492 105 Y HA 0.666 5.215 4.550 -0.001 0.000 0.346 105 Y C 0.220 176.181 175.900 0.102 0.000 0.997 105 Y CA -1.316 56.835 58.100 0.085 0.000 1.025 105 Y CB 1.619 40.151 38.460 0.120 0.000 1.263 105 Y HN -0.177 nan 8.280 nan 0.000 0.454 106 A N 0.482 123.448 122.820 0.244 0.000 2.389 106 A HA 0.717 5.036 4.320 -0.001 0.000 0.293 106 A C -1.351 176.390 177.584 0.261 0.000 1.186 106 A CA -0.764 51.392 52.037 0.199 0.000 0.828 106 A CB 1.087 20.155 19.000 0.113 0.000 1.369 106 A HN 0.870 nan 8.150 nan 0.000 0.446 107 C N 1.008 120.457 119.300 0.248 0.000 2.239 107 C HA 0.597 5.056 4.460 -0.001 0.000 0.325 107 C C -1.336 173.756 174.990 0.169 0.000 1.231 107 C CA -1.431 57.762 59.018 0.292 0.000 1.652 107 C CB -0.051 27.948 27.740 0.432 0.000 2.284 107 C HN 0.654 nan 8.230 nan 0.000 0.499 108 P HA -0.052 nan 4.420 nan 0.000 0.222 108 P C 0.193 177.500 177.300 0.012 0.000 1.147 108 P CA 0.780 63.919 63.100 0.065 0.000 0.790 108 P CB -0.025 31.712 31.700 0.061 0.000 0.780 109 V N 2.035 121.925 119.914 -0.040 0.000 2.450 109 V HA -0.062 4.058 4.120 -0.001 0.000 0.281 109 V C 1.962 178.015 176.094 -0.068 0.000 1.019 109 V CA 0.317 62.536 62.300 -0.134 0.000 1.062 109 V CB 0.454 32.026 31.823 -0.418 0.000 0.979 109 V HN 0.178 nan 8.190 nan 0.000 0.477 110 E N 4.049 124.222 120.200 -0.045 0.000 2.130 110 E HA -0.229 4.120 4.350 -0.001 0.000 0.196 110 E C 2.053 178.647 176.600 -0.011 0.000 0.998 110 E CA 2.053 58.443 56.400 -0.017 0.000 0.806 110 E CB 0.137 29.829 29.700 -0.014 0.000 0.738 110 E HN 0.887 nan 8.360 nan 0.000 0.459 111 S N -0.675 115.008 115.700 -0.027 0.000 2.481 111 S HA -0.043 4.426 4.470 -0.001 0.000 0.231 111 S C 1.315 175.931 174.600 0.026 0.000 0.996 111 S CA 0.382 58.580 58.200 -0.005 0.000 0.942 111 S CB -0.547 62.646 63.200 -0.012 0.000 0.768 111 S HN 0.321 nan 8.310 nan 0.000 0.520 112 C N 1.770 121.086 119.300 0.028 0.000 2.391 112 C HA 0.637 5.096 4.460 -0.001 0.000 0.339 112 C C -0.822 174.237 174.990 0.115 0.000 1.205 112 C CA -0.736 58.351 59.018 0.115 0.000 1.937 112 C CB 0.905 28.770 27.740 0.209 0.000 2.341 112 C HN 0.441 nan 8.230 nan 0.000 0.516 113 D N 3.649 124.123 120.400 0.123 0.000 2.992 113 D HA 0.188 4.827 4.640 -0.001 0.000 0.372 113 D C -0.321 176.010 176.300 0.052 0.000 1.374 113 D CA -0.096 53.953 54.000 0.081 0.000 0.769 113 D CB 0.428 41.254 40.800 0.045 0.000 1.215 113 D HN 0.567 nan 8.370 nan 0.000 0.473 114 R N 0.732 121.280 120.500 0.080 0.000 2.540 114 R HA 0.534 4.873 4.340 -0.001 0.000 0.287 114 R C 0.128 176.363 176.300 -0.109 0.000 0.980 114 R CA -0.746 55.321 56.100 -0.055 0.000 0.966 114 R CB 1.994 32.289 30.300 -0.009 0.000 1.106 114 R HN -0.150 nan 8.270 nan 0.000 0.480 115 R N 2.043 122.316 120.500 -0.378 0.000 2.562 115 R HA 0.438 4.777 4.340 -0.001 0.000 0.298 115 R C -0.908 175.006 176.300 -0.644 0.000 0.961 115 R CA -0.620 55.318 56.100 -0.270 0.000 0.881 115 R CB 1.145 31.352 30.300 -0.155 0.000 1.159 115 R HN 0.424 nan 8.270 nan 0.000 0.450 116 F N -0.174 119.808 119.950 0.052 0.000 2.493 116 F HA 0.223 4.749 4.527 -0.002 0.000 0.329 116 F C 1.563 177.472 175.800 0.181 0.000 1.126 116 F CA -0.496 57.545 58.000 0.068 0.000 0.937 116 F CB 2.108 41.119 39.000 0.018 0.000 1.146 116 F HN 0.451 nan 8.300 nan 0.000 0.442 117 S N 1.051 116.899 115.700 0.246 0.000 2.400 117 S HA -0.229 4.240 4.470 -0.001 0.000 0.234 117 S C -0.022 174.783 174.600 0.340 0.000 1.049 117 S CA 2.150 60.488 58.200 0.231 0.000 1.039 117 S CB -0.712 62.569 63.200 0.136 0.000 0.856 117 S HN 0.858 nan 8.310 nan 0.000 0.465 118 D N -2.607 117.890 120.400 0.162 0.000 2.615 118 D HA 0.386 5.025 4.640 -0.001 0.000 0.267 118 D C -0.490 175.433 176.300 -0.628 0.000 1.236 118 D CA -0.678 53.171 54.000 -0.251 0.000 0.839 118 D CB 0.751 41.508 40.800 -0.070 0.000 1.380 118 D HN -0.246 nan 8.370 nan 0.000 0.433 119 S N -0.454 114.687 115.700 -0.932 0.000 2.894 119 S HA 0.071 4.540 4.470 -0.001 0.000 0.231 119 S C 0.776 175.221 174.600 -0.257 0.000 0.971 119 S CA 0.512 58.351 58.200 -0.601 0.000 1.005 119 S CB -0.614 62.307 63.200 -0.464 0.000 0.799 119 S HN 0.447 nan 8.310 nan 0.000 0.527 120 S N 0.076 115.662 115.700 -0.189 0.000 2.648 120 S HA 0.195 4.664 4.470 -0.001 0.000 0.270 120 S C 1.232 175.776 174.600 -0.093 0.000 1.080 120 S CA -0.307 57.829 58.200 -0.107 0.000 1.159 120 S CB 0.044 63.202 63.200 -0.071 0.000 1.091 120 S HN 0.347 nan 8.310 nan 0.000 0.605 121 N N 1.482 120.132 118.700 -0.082 0.000 2.416 121 N HA 0.168 4.907 4.740 -0.001 0.000 0.177 121 N C 1.288 176.654 175.510 -0.240 0.000 1.036 121 N CA 0.508 53.524 53.050 -0.056 0.000 0.901 121 N CB -0.056 38.502 38.487 0.119 0.000 0.976 121 N HN 0.310 nan 8.380 nan 0.000 0.444 122 L N 0.086 121.215 121.223 -0.157 0.000 2.168 122 L HA 0.115 4.454 4.340 -0.001 0.000 0.203 122 L C 1.808 178.606 176.870 -0.119 0.000 1.078 122 L CA 1.487 56.240 54.840 -0.144 0.000 0.780 122 L CB -0.897 41.160 42.059 -0.005 0.000 0.939 122 L HN 0.009 nan 8.230 nan 0.000 0.451 123 T N -0.368 114.121 114.554 -0.109 0.000 2.777 123 T HA -0.187 4.163 4.350 -0.001 0.000 0.266 123 T C 1.983 176.630 174.700 -0.088 0.000 1.040 123 T CA 1.579 63.633 62.100 -0.078 0.000 1.141 123 T CB -0.171 68.659 68.868 -0.064 0.000 0.868 123 T HN 0.292 nan 8.240 nan 0.000 0.444 124 R N 0.007 120.444 120.500 -0.105 0.000 2.062 124 R HA -0.159 4.181 4.340 -0.001 0.000 0.231 124 R C 2.449 178.660 176.300 -0.148 0.000 1.136 124 R CA 1.863 57.906 56.100 -0.096 0.000 0.948 124 R CB -0.411 29.838 30.300 -0.084 0.000 0.845 124 R HN 0.513 nan 8.270 nan 0.000 0.430 125 H N 0.459 119.308 119.070 -0.368 0.000 2.352 125 H HA -0.099 4.456 4.556 -0.002 0.000 0.299 125 H C 1.815 176.947 175.328 -0.327 0.000 1.097 125 H CA 2.078 57.843 56.048 -0.472 0.000 1.311 125 H CB -0.123 29.008 29.762 -1.052 0.000 1.377 125 H HN 0.175 nan 8.280 nan 0.000 0.504 126 I N 1.136 121.489 120.570 -0.362 0.000 2.399 126 I HA -0.251 3.919 4.170 -0.001 0.000 0.254 126 I C 2.267 178.238 176.117 -0.244 0.000 1.146 126 I CA 1.280 62.437 61.300 -0.238 0.000 1.412 126 I CB -0.982 36.991 38.000 -0.044 0.000 1.076 126 I HN 0.413 nan 8.210 nan 0.000 0.432 127 R N 0.180 120.550 120.500 -0.216 0.000 2.159 127 R HA -0.138 4.201 4.340 -0.001 0.000 0.237 127 R C 2.258 178.444 176.300 -0.190 0.000 1.131 127 R CA 1.044 57.058 56.100 -0.144 0.000 0.982 127 R CB -0.210 30.043 30.300 -0.079 0.000 0.868 127 R HN 0.370 nan 8.270 nan 0.000 0.453 128 I N 0.180 120.536 120.570 -0.357 0.000 2.163 128 I HA -0.317 3.852 4.170 -0.001 0.000 0.243 128 I C 2.159 178.104 176.117 -0.288 0.000 1.085 128 I CA 1.455 62.533 61.300 -0.370 0.000 1.347 128 I CB -0.476 37.160 38.000 -0.606 0.000 1.044 128 I HN 0.277 nan 8.210 nan 0.000 0.408 129 H N 0.007 118.981 119.070 -0.161 0.000 2.363 129 H HA -0.068 4.487 4.556 -0.001 0.000 0.301 129 H C 2.430 177.714 175.328 -0.074 0.000 1.074 129 H CA 2.022 58.007 56.048 -0.104 0.000 1.354 129 H CB -0.721 28.975 29.762 -0.110 0.000 1.397 129 H HN 0.407 nan 8.280 nan 0.000 0.516 130 T N -2.446 112.124 114.554 0.027 0.000 3.085 130 T HA 0.138 4.488 4.350 -0.001 0.000 0.263 130 T C 1.828 176.517 174.700 -0.018 0.000 1.127 130 T CA 0.853 62.954 62.100 0.002 0.000 1.103 130 T CB -0.335 68.526 68.868 -0.013 0.000 0.921 130 T HN 0.534 nan 8.240 nan 0.000 0.510 131 G N 1.139 109.918 108.800 -0.034 0.000 2.168 131 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.257 131 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.257 131 G C -0.125 174.751 174.900 -0.039 0.000 0.997 131 G CA 0.390 45.468 45.100 -0.038 0.000 0.708 131 G HN 0.837 nan 8.290 nan 0.000 0.520 132 Q N 0.109 119.886 119.800 -0.039 0.000 2.289 132 Q HA 0.369 4.708 4.340 -0.001 0.000 0.273 132 Q C 0.042 176.027 176.000 -0.025 0.000 1.029 132 Q CA 0.411 56.189 55.803 -0.041 0.000 0.896 132 Q CB 0.187 28.898 28.738 -0.046 0.000 1.182 132 Q HN 0.380 nan 8.270 nan 0.000 0.385 133 K N 5.825 126.203 120.400 -0.037 0.000 2.753 133 K HA 0.235 4.554 4.320 -0.001 0.000 0.185 133 K C -2.043 174.522 176.600 -0.058 0.000 1.071 133 K CA -1.363 54.922 56.287 -0.002 0.000 0.999 133 K CB 1.391 33.867 32.500 -0.041 0.000 1.244 133 K HN 0.471 nan 8.250 nan 0.000 0.594 134 P HA -0.041 nan 4.420 nan 0.000 0.245 134 P C -0.577 176.324 177.300 -0.665 0.000 1.212 134 P CA 0.309 63.130 63.100 -0.466 0.000 0.774 134 P CB 0.061 31.373 31.700 -0.646 0.000 0.999 135 F N 0.316 120.318 119.950 0.087 0.000 2.445 135 F HA 0.469 4.995 4.527 -0.001 0.000 0.348 135 F C 0.691 176.612 175.800 0.202 0.000 1.125 135 F CA -0.926 57.149 58.000 0.125 0.000 0.983 135 F CB 1.663 40.739 39.000 0.127 0.000 1.198 135 F HN -0.238 nan 8.300 nan 0.000 0.436 136 Q N 2.184 122.145 119.800 0.268 0.000 2.266 136 Q HA 0.463 4.803 4.340 -0.001 0.000 0.261 136 Q C -0.981 175.192 176.000 0.287 0.000 0.985 136 Q CA -0.793 55.158 55.803 0.248 0.000 0.873 136 Q CB 2.123 30.930 28.738 0.116 0.000 1.306 136 Q HN 0.871 nan 8.270 nan 0.000 0.447 137 C N 5.168 124.678 119.300 0.350 0.000 2.373 137 C HA 0.311 4.770 4.460 -0.001 0.000 0.354 137 C C 1.616 176.733 174.990 0.211 0.000 1.249 137 C CA -0.510 58.723 59.018 0.358 0.000 1.784 137 C CB -0.509 27.592 27.740 0.601 0.000 2.408 137 C HN 1.026 nan 8.230 nan 0.000 0.542 138 R N 4.314 124.901 120.500 0.144 0.000 2.237 138 R HA -0.059 4.280 4.340 -0.001 0.000 0.219 138 R C 1.182 177.499 176.300 0.028 0.000 1.080 138 R CA 1.333 57.477 56.100 0.075 0.000 0.995 138 R CB -0.251 30.082 30.300 0.056 0.000 0.875 138 R HN 0.764 nan 8.270 nan 0.000 0.462 139 I N 1.165 121.734 120.570 -0.001 0.000 2.296 139 I HA -0.166 4.003 4.170 -0.001 0.000 0.242 139 I C 2.233 178.271 176.117 -0.130 0.000 1.087 139 I CA 0.969 62.172 61.300 -0.162 0.000 1.393 139 I CB -0.091 37.626 38.000 -0.471 0.000 1.093 139 I HN 0.347 nan 8.210 nan 0.000 0.421 140 C N -0.853 118.443 119.300 -0.006 0.000 3.183 140 C HA 0.378 4.837 4.460 -0.001 0.000 0.285 140 C C 1.307 176.357 174.990 0.101 0.000 1.313 140 C CA -0.637 58.431 59.018 0.083 0.000 1.711 140 C CB 0.608 28.497 27.740 0.248 0.000 2.135 140 C HN 0.580 nan 8.230 nan 0.000 0.651 141 M N -0.406 119.257 119.600 0.106 0.000 2.908 141 M HA -0.169 4.310 4.480 -0.001 0.000 0.191 141 M C 0.287 176.614 176.300 0.045 0.000 0.619 141 M CA 1.190 56.534 55.300 0.072 0.000 0.709 141 M CB -2.608 30.012 32.600 0.033 0.000 2.554 141 M HN 0.828 nan 8.290 nan 0.000 0.356 142 R N 1.785 122.320 120.500 0.060 0.000 2.490 142 R HA 0.376 4.716 4.340 -0.001 0.000 0.280 142 R C -0.035 176.118 176.300 -0.244 0.000 1.077 142 R CA 0.072 56.090 56.100 -0.137 0.000 1.065 142 R CB 0.671 30.836 30.300 -0.226 0.000 1.003 142 R HN 0.403 nan 8.270 nan 0.000 0.470 143 N N 2.161 120.623 118.700 -0.397 0.000 2.487 143 N HA 0.351 5.090 4.740 -0.001 0.000 0.292 143 N C -1.451 173.664 175.510 -0.659 0.000 1.108 143 N CA -0.300 52.573 53.050 -0.297 0.000 0.956 143 N CB 1.086 39.483 38.487 -0.149 0.000 1.176 143 N HN 0.289 nan 8.380 nan 0.000 0.484 144 F N -0.736 119.258 119.950 0.074 0.000 2.588 144 F HA 0.300 4.827 4.527 -0.001 0.000 0.314 144 F C 1.326 177.248 175.800 0.203 0.000 1.069 144 F CA -0.863 57.204 58.000 0.111 0.000 0.931 144 F CB 1.874 40.945 39.000 0.117 0.000 1.260 144 F HN 0.529 nan 8.300 nan 0.000 0.465 145 S N 0.577 116.473 115.700 0.326 0.000 2.461 145 S HA 0.195 4.665 4.470 -0.001 0.000 0.228 145 S C 0.477 175.290 174.600 0.356 0.000 1.005 145 S CA 0.181 58.541 58.200 0.268 0.000 0.942 145 S CB -0.126 63.161 63.200 0.145 0.000 0.776 145 S HN 0.559 nan 8.310 nan 0.000 0.514 146 R N 0.875 121.532 120.500 0.262 0.000 2.686 146 R HA 0.442 4.781 4.340 -0.001 0.000 0.286 146 R C 0.751 176.737 176.300 -0.524 0.000 0.969 146 R CA 0.231 56.249 56.100 -0.137 0.000 0.898 146 R CB 1.593 31.739 30.300 -0.256 0.000 1.183 146 R HN 0.326 nan 8.270 nan 0.000 0.456 147 S N 0.504 115.502 115.700 -1.170 0.000 2.383 147 S HA -0.177 4.292 4.470 -0.001 0.000 0.227 147 S C 1.296 175.617 174.600 -0.465 0.000 1.026 147 S CA 1.547 59.108 58.200 -1.065 0.000 0.981 147 S CB -0.203 62.359 63.200 -1.063 0.000 0.818 147 S HN 0.757 nan 8.310 nan 0.000 0.472 148 D N 1.146 121.303 120.400 -0.405 0.000 2.183 148 D HA -0.182 4.457 4.640 -0.001 0.000 0.203 148 D C 1.595 177.809 176.300 -0.143 0.000 0.969 148 D CA 1.299 55.144 54.000 -0.259 0.000 0.842 148 D CB -1.055 39.583 40.800 -0.270 0.000 0.957 148 D HN 0.710 nan 8.370 nan 0.000 0.484 149 H N -0.574 118.391 119.070 -0.175 0.000 2.502 149 H HA 0.094 4.649 4.556 -0.002 0.000 0.283 149 H C 1.998 177.098 175.328 -0.379 0.000 1.015 149 H CA 0.230 56.174 56.048 -0.174 0.000 1.298 149 H CB 0.456 30.181 29.762 -0.062 0.000 1.411 149 H HN 0.062 nan 8.280 nan 0.000 0.556 150 L N 0.349 121.386 121.223 -0.311 0.000 2.095 150 L HA -0.073 4.266 4.340 -0.001 0.000 0.204 150 L C 2.048 178.780 176.870 -0.231 0.000 1.080 150 L CA 1.563 56.097 54.840 -0.510 0.000 0.759 150 L CB -0.623 41.330 42.059 -0.176 0.000 0.914 150 L HN 0.011 nan 8.230 nan 0.000 0.439 151 T N -0.482 113.990 114.554 -0.138 0.000 2.652 151 T HA -0.209 4.140 4.350 -0.001 0.000 0.267 151 T C 1.774 176.439 174.700 -0.057 0.000 1.039 151 T CA 2.353 64.411 62.100 -0.070 0.000 1.153 151 T CB -0.663 68.172 68.868 -0.055 0.000 0.863 151 T HN 0.716 nan 8.240 nan 0.000 0.428 152 T N -0.069 114.457 114.554 -0.047 0.000 2.904 152 T HA -0.146 4.203 4.350 -0.001 0.000 0.267 152 T C 1.798 176.447 174.700 -0.084 0.000 1.059 152 T CA 1.686 63.770 62.100 -0.027 0.000 1.137 152 T CB -0.619 68.258 68.868 0.016 0.000 0.879 152 T HN 0.600 nan 8.240 nan 0.000 0.467 153 H N 1.653 120.584 119.070 -0.232 0.000 2.352 153 H HA 0.082 4.638 4.556 -0.001 0.000 0.299 153 H C 1.922 177.107 175.328 -0.239 0.000 1.097 153 H CA 1.685 57.565 56.048 -0.279 0.000 1.311 153 H CB -0.755 28.659 29.762 -0.580 0.000 1.377 153 H HN 0.410 nan 8.280 nan 0.000 0.504 154 I N 0.373 120.740 120.570 -0.338 0.000 2.423 154 I HA -0.242 3.927 4.170 -0.001 0.000 0.254 154 I C 2.256 178.255 176.117 -0.197 0.000 1.151 154 I CA 1.179 62.355 61.300 -0.206 0.000 1.421 154 I CB -0.285 37.720 38.000 0.007 0.000 1.079 154 I HN 0.310 nan 8.210 nan 0.000 0.431 155 R N 0.178 120.572 120.500 -0.178 0.000 2.285 155 R HA -0.098 4.241 4.340 -0.001 0.000 0.213 155 R C 2.249 178.457 176.300 -0.153 0.000 1.068 155 R CA 1.642 57.676 56.100 -0.110 0.000 1.004 155 R CB -0.440 29.831 30.300 -0.048 0.000 0.873 155 R HN 0.518 nan 8.270 nan 0.000 0.467 156 T N -2.214 112.155 114.554 -0.308 0.000 3.023 156 T HA -0.052 4.297 4.350 -0.001 0.000 0.266 156 T C 1.484 176.026 174.700 -0.264 0.000 1.093 156 T CA 0.749 62.670 62.100 -0.299 0.000 1.129 156 T CB -0.060 68.590 68.868 -0.363 0.000 0.899 156 T HN 0.260 nan 8.240 nan 0.000 0.491 157 H N 1.626 120.613 119.070 -0.138 0.000 2.388 157 H HA 0.120 4.675 4.556 -0.002 0.000 0.304 157 H C 2.894 178.188 175.328 -0.056 0.000 1.049 157 H CA 1.939 57.937 56.048 -0.084 0.000 1.371 157 H CB -0.690 29.024 29.762 -0.079 0.000 1.436 157 H HN 0.625 nan 8.280 nan 0.000 0.544 158 T N -2.126 112.473 114.554 0.075 0.000 2.985 158 T HA 0.114 4.463 4.350 -0.001 0.000 0.266 158 T C 1.813 176.511 174.700 -0.003 0.000 1.076 158 T CA 1.174 63.290 62.100 0.028 0.000 1.135 158 T CB -0.270 68.607 68.868 0.015 0.000 0.890 158 T HN 0.545 nan 8.240 nan 0.000 0.480 159 G N 1.270 110.057 108.800 -0.021 0.000 2.143 159 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.249 159 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.249 159 G C -0.194 174.683 174.900 -0.037 0.000 0.981 159 G CA 0.225 45.305 45.100 -0.032 0.000 0.665 159 G HN 0.878 nan 8.290 nan 0.000 0.528 160 E N 0.711 120.891 120.200 -0.033 0.000 2.366 160 E HA 0.399 4.749 4.350 -0.001 0.000 0.266 160 E C -0.011 176.570 176.600 -0.031 0.000 1.015 160 E CA 0.081 56.458 56.400 -0.038 0.000 0.906 160 E CB 0.170 29.848 29.700 -0.036 0.000 0.979 160 E HN 0.333 nan 8.360 nan 0.000 0.443 161 K N 5.788 126.160 120.400 -0.045 0.000 2.701 161 K HA 0.218 4.537 4.320 -0.001 0.000 0.212 161 K C -2.194 174.363 176.600 -0.072 0.000 1.035 161 K CA -1.540 54.736 56.287 -0.018 0.000 1.048 161 K CB 1.667 34.138 32.500 -0.048 0.000 1.234 161 K HN 0.335 nan 8.250 nan 0.000 0.540 162 P HA -0.067 nan 4.420 nan 0.000 0.226 162 P C -0.473 176.460 177.300 -0.611 0.000 1.153 162 P CA 0.659 63.465 63.100 -0.490 0.000 0.777 162 P CB 0.170 31.390 31.700 -0.800 0.000 0.794 163 F N 0.291 120.285 119.950 0.073 0.000 2.332 163 F HA 0.565 5.092 4.527 -0.000 0.000 0.368 163 F C 0.664 176.574 175.800 0.182 0.000 1.110 163 F CA -1.398 56.668 58.000 0.111 0.000 1.087 163 F CB 0.590 39.656 39.000 0.110 0.000 1.235 163 F HN -0.199 nan 8.300 nan 0.000 0.470 164 A N 2.267 125.229 122.820 0.237 0.000 2.301 164 A HA 0.466 4.785 4.320 -0.001 0.000 0.312 164 A C -0.243 177.478 177.584 0.229 0.000 1.182 164 A CA -0.729 51.428 52.037 0.201 0.000 0.826 164 A CB 0.549 19.600 19.000 0.085 0.000 1.134 164 A HN 0.947 nan 8.150 nan 0.000 0.501 165 C N 2.450 121.915 119.300 0.275 0.000 2.648 165 C HA 0.140 4.599 4.460 -0.001 0.000 0.419 165 C C 1.203 176.297 174.990 0.173 0.000 1.352 165 C CA -0.128 59.054 59.018 0.273 0.000 1.816 165 C CB -0.904 27.085 27.740 0.415 0.000 2.598 165 C HN 0.897 nan 8.230 nan 0.000 0.598 166 D N 3.120 123.603 120.400 0.137 0.000 2.178 166 D HA -0.094 4.545 4.640 -0.001 0.000 0.202 166 D C 1.910 178.229 176.300 0.031 0.000 0.974 166 D CA 1.380 55.425 54.000 0.075 0.000 0.841 166 D CB 0.142 40.978 40.800 0.061 0.000 0.953 166 D HN 0.602 nan 8.370 nan 0.000 0.478 167 I N 0.550 121.125 120.570 0.009 0.000 2.296 167 I HA -0.119 4.051 4.170 -0.001 0.000 0.242 167 I C 2.535 178.556 176.117 -0.160 0.000 1.087 167 I CA 0.841 62.049 61.300 -0.153 0.000 1.393 167 I CB -1.117 36.624 38.000 -0.432 0.000 1.093 167 I HN 0.172 nan 8.210 nan 0.000 0.421 168 C N -0.823 118.441 119.300 -0.061 0.000 3.230 168 C HA 0.646 5.105 4.460 -0.001 0.000 0.300 168 C C 1.801 176.831 174.990 0.067 0.000 1.292 168 C CA 0.179 59.212 59.018 0.025 0.000 1.707 168 C CB 0.104 27.941 27.740 0.162 0.000 2.181 168 C HN 0.674 nan 8.230 nan 0.000 0.655 169 G N 1.302 110.154 108.800 0.087 0.000 2.176 169 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.253 169 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.253 169 G C 0.274 175.190 174.900 0.028 0.000 0.979 169 G CA 0.354 45.487 45.100 0.056 0.000 0.641 169 G HN 0.921 nan 8.290 nan 0.000 0.530 170 R N 0.984 121.498 120.500 0.024 0.000 2.585 170 R HA 0.357 4.696 4.340 -0.001 0.000 0.275 170 R C 0.215 176.356 176.300 -0.266 0.000 1.018 170 R CA 0.414 56.413 56.100 -0.168 0.000 1.072 170 R CB 0.195 30.334 30.300 -0.270 0.000 0.953 170 R HN 0.326 nan 8.270 nan 0.000 0.419 171 K N 3.479 123.619 120.400 -0.433 0.000 2.130 171 K HA 0.335 4.654 4.320 -0.001 0.000 0.268 171 K C -1.094 175.100 176.600 -0.677 0.000 0.983 171 K CA -0.248 55.840 56.287 -0.331 0.000 0.893 171 K CB 1.050 33.446 32.500 -0.174 0.000 1.066 171 K HN 0.295 nan 8.250 nan 0.000 0.450 172 F N -0.298 119.679 119.950 0.045 0.000 2.576 172 F HA 0.357 4.883 4.527 -0.002 0.000 0.313 172 F C 0.837 176.738 175.800 0.168 0.000 1.078 172 F CA -0.986 57.058 58.000 0.073 0.000 0.921 172 F CB 1.806 40.843 39.000 0.063 0.000 1.232 172 F HN 0.585 nan 8.300 nan 0.000 0.459 173 A N 1.843 124.833 122.820 0.283 0.000 2.014 173 A HA 0.136 4.456 4.320 -0.001 0.000 0.218 173 A C 0.820 178.620 177.584 0.360 0.000 1.163 173 A CA 0.904 53.084 52.037 0.238 0.000 0.652 173 A CB -0.134 18.928 19.000 0.104 0.000 0.808 173 A HN 0.666 nan 8.150 nan 0.000 0.449 174 R N -0.991 119.659 120.500 0.250 0.000 2.807 174 R HA 0.367 4.706 4.340 -0.001 0.000 0.276 174 R C 1.054 177.111 176.300 -0.404 0.000 0.979 174 R CA 0.305 56.382 56.100 -0.038 0.000 0.928 174 R CB 1.426 31.696 30.300 -0.050 0.000 1.191 174 R HN 0.307 nan 8.270 nan 0.000 0.471 175 S N 0.375 115.459 115.700 -1.027 0.000 2.399 175 S HA -0.188 4.281 4.470 -0.001 0.000 0.231 175 S C 1.313 175.659 174.600 -0.423 0.000 1.022 175 S CA 1.633 59.252 58.200 -0.969 0.000 0.983 175 S CB -0.243 62.390 63.200 -0.945 0.000 0.803 175 S HN 0.793 nan 8.310 nan 0.000 0.480 176 D N 1.540 121.757 120.400 -0.304 0.000 2.224 176 D HA -0.150 4.489 4.640 -0.001 0.000 0.205 176 D C 1.616 177.797 176.300 -0.198 0.000 0.965 176 D CA 1.032 54.913 54.000 -0.198 0.000 0.852 176 D CB -0.483 40.237 40.800 -0.134 0.000 0.947 176 D HN 0.632 nan 8.370 nan 0.000 0.494 177 E N 0.641 120.721 120.200 -0.201 0.000 2.072 177 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 177 E C 2.373 178.617 176.600 -0.595 0.000 0.985 177 E CA 0.509 56.773 56.400 -0.227 0.000 0.801 177 E CB -0.073 29.620 29.700 -0.012 0.000 0.750 177 E HN 0.213 nan 8.360 nan 0.000 0.452 178 R N 1.720 121.824 120.500 -0.661 0.000 2.081 178 R HA -0.185 4.154 4.340 -0.001 0.000 0.235 178 R C 2.316 178.387 176.300 -0.382 0.000 1.131 178 R CA 1.745 57.365 56.100 -0.800 0.000 0.960 178 R CB -0.066 30.074 30.300 -0.267 0.000 0.856 178 R HN -0.031 nan 8.270 nan 0.000 0.436 179 K N 0.480 120.729 120.400 -0.252 0.000 2.063 179 K HA -0.223 4.096 4.320 -0.001 0.000 0.208 179 K C 2.271 178.782 176.600 -0.149 0.000 1.048 179 K CA 1.751 57.945 56.287 -0.154 0.000 0.928 179 K CB -0.183 32.238 32.500 -0.132 0.000 0.713 179 K HN 0.107 nan 8.250 nan 0.000 0.442 180 R N -0.456 119.940 120.500 -0.173 0.000 2.096 180 R HA -0.203 4.137 4.340 -0.001 0.000 0.235 180 R C 2.343 178.556 176.300 -0.146 0.000 1.127 180 R CA 1.997 58.015 56.100 -0.136 0.000 0.968 180 R CB -0.304 29.928 30.300 -0.115 0.000 0.861 180 R HN 0.467 nan 8.270 nan 0.000 0.440 181 H N -0.527 118.357 119.070 -0.309 0.000 2.333 181 H HA 0.009 4.564 4.556 -0.001 0.000 0.302 181 H C 1.606 176.816 175.328 -0.196 0.000 1.075 181 H CA 2.282 58.171 56.048 -0.264 0.000 1.348 181 H CB -0.216 29.284 29.762 -0.435 0.000 1.393 181 H HN 0.075 nan 8.280 nan 0.000 0.509 182 T N 1.443 115.908 114.554 -0.149 0.000 2.721 182 T HA -0.280 4.069 4.350 -0.001 0.000 0.268 182 T C 1.781 176.389 174.700 -0.152 0.000 1.038 182 T CA 2.007 64.078 62.100 -0.049 0.000 1.145 182 T CB -0.312 68.597 68.868 0.068 0.000 0.858 182 T HN 0.650 nan 8.240 nan 0.000 0.459 183 K N 2.111 122.408 120.400 -0.171 0.000 2.281 183 K HA -0.075 4.244 4.320 -0.001 0.000 0.203 183 K C 2.291 178.776 176.600 -0.192 0.000 1.046 183 K CA 1.447 57.652 56.287 -0.136 0.000 0.938 183 K CB -0.869 31.566 32.500 -0.109 0.000 0.737 183 K HN 0.615 nan 8.250 nan 0.000 0.458 184 I N -1.238 119.113 120.570 -0.365 0.000 2.614 184 I HA -0.146 4.023 4.170 -0.001 0.000 0.258 184 I C 1.168 177.092 176.117 -0.322 0.000 1.189 184 I CA 0.942 62.018 61.300 -0.374 0.000 1.462 184 I CB -0.549 37.160 38.000 -0.485 0.000 1.092 184 I HN 0.121 nan 8.210 nan 0.000 0.442 185 H N 1.870 120.866 119.070 -0.123 0.000 2.556 185 H HA 0.328 4.883 4.556 -0.001 0.000 0.268 185 H C 0.925 176.229 175.328 -0.040 0.000 0.996 185 H CA 0.287 56.297 56.048 -0.062 0.000 1.157 185 H CB -0.190 29.550 29.762 -0.037 0.000 1.355 185 H HN 0.389 nan 8.280 nan 0.000 0.597 186 L N 0.000 121.238 121.223 0.024 0.000 2.949 186 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 186 L CA 0.000 54.848 54.840 0.013 0.000 0.813 186 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502