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 2z93_1_A DATA FIRST_RESID 116 DATA SEQUENCE TTPPSVYPLA PGSAXXXXXX VTLGcLVKGY FPEPVTVTWN SGXXXXXVHT DATA SEQUENCE FPAVLQSDLY TLSSSVTVXX XXXPSETVTc NVAHPASSTK VDKKIVP 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 116 T HA 0.000 nan 4.350 nan 0.000 0.228 116 T C 0.000 174.842 174.700 0.237 0.000 1.109 116 T CA 0.000 62.248 62.100 0.247 0.000 1.349 116 T CB 0.000 68.942 68.868 0.124 0.000 0.612 117 T N 3.747 118.476 114.554 0.293 0.000 3.237 117 T HA 0.520 4.874 4.350 0.005 0.000 0.319 117 T C -2.975 171.859 174.700 0.225 0.000 1.037 117 T CA -0.988 61.246 62.100 0.223 0.000 1.048 117 T CB 2.211 71.193 68.868 0.189 0.000 1.081 117 T HN 0.409 nan 8.240 nan 0.000 0.455 118 P HA 0.318 nan 4.420 nan 0.000 0.275 118 P C -2.721 174.599 177.300 0.034 0.000 1.228 118 P CA -1.428 61.756 63.100 0.139 0.000 0.786 118 P CB 0.112 31.880 31.700 0.114 0.000 0.927 119 P HA 0.165 nan 4.420 nan 0.000 0.279 119 P C -0.572 176.672 177.300 -0.093 0.000 1.252 119 P CA -0.322 62.762 63.100 -0.026 0.000 0.811 119 P CB 0.757 32.411 31.700 -0.078 0.000 1.035 120 S N 0.358 115.969 115.700 -0.148 0.000 2.442 120 S HA 0.356 4.829 4.470 0.005 0.000 0.297 120 S C -0.008 174.275 174.600 -0.528 0.000 1.131 120 S CA -0.590 57.407 58.200 -0.339 0.000 1.092 120 S CB 0.683 63.648 63.200 -0.392 0.000 0.998 120 S HN 0.192 nan 8.310 nan 0.000 0.478 121 V N 4.578 124.208 119.914 -0.473 0.000 2.398 121 V HA 0.417 4.540 4.120 0.005 0.000 0.286 121 V C -1.281 174.584 176.094 -0.382 0.000 1.026 121 V CA -0.592 61.490 62.300 -0.363 0.000 0.868 121 V CB 0.600 32.305 31.823 -0.197 0.000 0.982 121 V HN 0.760 nan 8.190 nan 0.000 0.443 122 Y N 6.016 126.331 120.300 0.026 0.000 2.364 122 Y HA 0.518 5.071 4.550 0.005 0.000 0.340 122 Y C -2.105 173.825 175.900 0.050 0.000 0.975 122 Y CA -3.297 54.824 58.100 0.035 0.000 1.089 122 Y CB 1.734 40.218 38.460 0.040 0.000 1.192 122 Y HN 0.431 nan 8.280 nan 0.000 0.454 123 P HA 0.194 nan 4.420 nan 0.000 0.275 123 P C -0.837 176.564 177.300 0.168 0.000 1.228 123 P CA -0.059 63.143 63.100 0.170 0.000 0.786 123 P CB 1.483 33.264 31.700 0.135 0.000 0.927 124 L N 2.127 123.459 121.223 0.181 0.000 2.366 124 L HA 0.584 4.927 4.340 0.005 0.000 0.266 124 L C 0.236 177.179 176.870 0.121 0.000 1.010 124 L CA -0.570 54.357 54.840 0.145 0.000 0.879 124 L CB 1.251 43.408 42.059 0.164 0.000 1.228 124 L HN 0.402 nan 8.230 nan 0.000 0.439 125 A N 4.579 127.451 122.820 0.087 0.000 2.356 125 A HA 0.936 5.259 4.320 0.005 0.000 0.323 125 A C -2.323 175.287 177.584 0.043 0.000 1.119 125 A CA -1.238 50.838 52.037 0.065 0.000 0.790 125 A CB 0.834 19.872 19.000 0.063 0.000 1.273 125 A HN 0.480 nan 8.150 nan 0.000 0.452 126 P HA 0.181 nan 4.420 nan 0.000 0.267 126 P C 0.286 177.597 177.300 0.018 0.000 1.200 126 P CA 0.172 63.285 63.100 0.021 0.000 0.772 126 P CB 0.568 32.277 31.700 0.015 0.000 0.855 127 G N 1.733 110.541 108.800 0.013 0.000 2.915 127 G HA2 0.231 4.194 3.960 0.005 0.000 0.298 127 G HA3 0.231 4.194 3.960 0.005 0.000 0.298 127 G C 0.491 175.395 174.900 0.007 0.000 0.837 127 G CA -0.309 44.797 45.100 0.009 0.000 1.752 127 G HN 0.688 nan 8.290 nan 0.000 0.526 128 S N -0.661 115.044 115.700 0.009 0.000 3.821 128 S HA 0.121 4.594 4.470 0.005 0.000 0.161 128 S C 0.569 175.172 174.600 0.005 0.000 0.337 128 S CA 0.434 58.638 58.200 0.007 0.000 1.411 128 S CB -0.995 62.209 63.200 0.008 0.000 1.415 128 S HN 1.950 nan 8.310 nan 0.000 0.281 137 T N 6.522 121.056 114.554 -0.033 0.000 2.771 137 T HA 0.781 5.134 4.350 0.005 0.000 0.281 137 T C -0.548 174.123 174.700 -0.050 0.000 0.982 137 T CA -0.380 61.691 62.100 -0.049 0.000 0.978 137 T CB 1.404 70.264 68.868 -0.014 0.000 0.930 137 T HN 0.236 nan 8.240 nan 0.000 0.447 138 L N 2.031 123.183 121.223 -0.118 0.000 2.271 138 L HA 0.991 5.334 4.340 0.005 0.000 0.265 138 L C 0.720 177.555 176.870 -0.057 0.000 1.013 138 L CA -0.372 54.420 54.840 -0.079 0.000 0.820 138 L CB 1.613 43.612 42.059 -0.101 0.000 1.352 138 L HN 0.888 nan 8.230 nan 0.000 0.443 139 G N -1.295 107.617 108.800 0.186 0.000 2.550 139 G HA2 0.560 4.523 3.960 0.005 0.000 0.293 139 G HA3 0.560 4.523 3.960 0.005 0.000 0.293 139 G C -2.193 173.024 174.900 0.528 0.000 1.402 139 G CA -0.356 44.997 45.100 0.422 0.000 0.784 139 G HN 0.630 nan 8.290 nan 0.000 0.482 140 c N -0.005 118.857 118.600 0.437 0.000 2.797 140 c HA 0.782 5.356 4.570 0.005 0.000 0.306 140 c C -0.683 173.522 174.090 0.192 0.000 1.207 140 c CA -0.686 55.780 56.329 0.227 0.000 1.507 140 c CB 1.407 43.929 42.510 0.020 0.000 2.028 140 c HN 0.729 nan 8.230 nan 0.000 0.475 141 L N 3.928 125.253 121.223 0.169 0.000 2.325 141 L HA 0.665 5.008 4.340 0.005 0.000 0.281 141 L C -1.049 175.886 176.870 0.108 0.000 1.004 141 L CA -0.158 54.791 54.840 0.183 0.000 0.823 141 L CB 1.551 43.764 42.059 0.258 0.000 1.236 141 L HN 0.530 nan 8.230 nan 0.000 0.415 142 V N 5.943 125.923 119.914 0.110 0.000 2.277 142 V HA 0.378 4.501 4.120 0.005 0.000 0.269 142 V C 0.261 176.468 176.094 0.190 0.000 1.036 142 V CA -0.676 61.669 62.300 0.075 0.000 0.821 142 V CB 1.051 32.906 31.823 0.053 0.000 1.052 142 V HN 0.667 nan 8.190 nan 0.000 0.462 143 K N 2.564 123.026 120.400 0.103 0.000 2.138 143 K HA 0.593 4.916 4.320 0.005 0.000 0.263 143 K C 0.985 177.651 176.600 0.111 0.000 0.965 143 K CA -0.043 56.326 56.287 0.137 0.000 0.868 143 K CB 1.756 34.375 32.500 0.197 0.000 1.083 143 K HN 0.903 nan 8.250 nan 0.000 0.443 144 G N 2.653 111.488 108.800 0.058 0.000 2.323 144 G HA2 -0.270 3.693 3.960 0.005 0.000 0.292 144 G HA3 -0.270 3.693 3.960 0.005 0.000 0.292 144 G C -0.457 174.480 174.900 0.062 0.000 1.040 144 G CA 0.929 46.044 45.100 0.025 0.000 0.942 144 G HN 0.634 nan 8.290 nan 0.000 0.506 145 Y N -2.169 118.158 120.300 0.045 0.000 2.496 145 Y HA 0.868 5.421 4.550 0.005 0.000 0.331 145 Y C -0.415 175.607 175.900 0.203 0.000 1.140 145 Y CA -2.999 55.076 58.100 -0.041 0.000 1.166 145 Y CB 1.463 39.689 38.460 -0.390 0.000 1.249 145 Y HN 0.403 nan 8.280 nan 0.000 0.479 146 F N 4.025 124.072 119.950 0.161 0.000 2.639 146 F HA 0.620 5.150 4.527 0.004 0.000 0.320 146 F C -3.092 172.889 175.800 0.301 0.000 1.128 146 F CA -2.210 55.910 58.000 0.199 0.000 1.037 146 F CB 2.267 41.362 39.000 0.158 0.000 1.288 146 F HN 0.479 nan 8.300 nan 0.000 0.463 147 P HA 0.310 nan 4.420 nan 0.000 0.328 147 P C -0.963 176.200 177.300 -0.228 0.000 1.288 147 P CA -0.318 62.242 63.100 -0.901 0.000 0.786 147 P CB 1.498 32.378 31.700 -1.367 0.000 1.388 148 E N 0.050 119.989 120.200 -0.434 0.000 2.392 148 E HA 0.236 4.589 4.350 0.005 0.000 0.256 148 E C -1.617 174.913 176.600 -0.117 0.000 1.145 148 E CA -0.844 55.430 56.400 -0.210 0.000 0.929 148 E CB -0.134 29.372 29.700 -0.324 0.000 0.998 148 E HN 0.445 nan 8.360 nan 0.000 0.442 149 P HA 0.394 nan 4.420 nan 0.000 0.328 149 P C -1.002 176.273 177.300 -0.041 0.000 1.288 149 P CA -0.516 62.568 63.100 -0.028 0.000 0.786 149 P CB 1.021 32.701 31.700 -0.035 0.000 1.388 150 V N -4.716 115.134 119.914 -0.106 0.000 2.888 150 V HA 0.640 4.764 4.120 0.005 0.000 0.309 150 V C -0.772 175.248 176.094 -0.124 0.000 1.114 150 V CA -0.441 61.742 62.300 -0.194 0.000 0.940 150 V CB 1.335 32.854 31.823 -0.506 0.000 1.021 150 V HN 0.496 nan 8.190 nan 0.000 0.426 151 T N 3.715 118.200 114.554 -0.115 0.000 2.794 151 T HA 0.731 5.085 4.350 0.005 0.000 0.280 151 T C -0.425 174.207 174.700 -0.113 0.000 0.987 151 T CA -0.417 61.629 62.100 -0.090 0.000 0.993 151 T CB 1.506 70.328 68.868 -0.077 0.000 0.939 151 T HN 0.836 nan 8.240 nan 0.000 0.449 152 V N 3.675 123.531 119.914 -0.096 0.000 2.531 152 V HA 0.743 4.867 4.120 0.005 0.000 0.301 152 V C 0.276 176.289 176.094 -0.134 0.000 1.034 152 V CA -0.824 61.389 62.300 -0.146 0.000 0.865 152 V CB 1.704 33.460 31.823 -0.111 0.000 0.995 152 V HN 1.107 nan 8.190 nan 0.000 0.424 153 T N 0.628 115.048 114.554 -0.224 0.000 2.901 153 T HA 0.721 5.075 4.350 0.005 0.000 0.293 153 T C -1.592 172.927 174.700 -0.302 0.000 1.084 153 T CA -0.654 61.370 62.100 -0.127 0.000 1.008 153 T CB 1.923 70.756 68.868 -0.058 0.000 1.170 153 T HN 0.414 nan 8.240 nan 0.000 0.509 154 W N 2.226 123.515 121.300 -0.019 0.000 2.475 154 W HA 0.370 5.033 4.660 0.005 0.000 0.317 154 W C 0.392 176.904 176.519 -0.012 0.000 1.046 154 W CA -0.460 56.878 57.345 -0.011 0.000 1.215 154 W CB 0.848 30.303 29.460 -0.009 0.000 1.335 154 W HN 1.007 nan 8.180 nan 0.000 0.471 155 N N 0.960 119.748 118.700 0.148 0.000 2.675 155 N HA -0.331 4.412 4.740 0.005 0.000 0.252 155 N C 0.337 175.882 175.510 0.059 0.000 1.008 155 N CA 1.374 54.477 53.050 0.088 0.000 0.779 155 N CB -1.945 36.611 38.487 0.116 0.000 0.954 155 N HN 0.464 nan 8.380 nan 0.000 0.541 156 S N -2.532 113.188 115.700 0.034 0.000 3.521 156 S HA -0.025 4.448 4.470 0.005 0.000 0.362 156 S C 0.663 175.282 174.600 0.033 0.000 1.044 156 S CA 1.672 59.882 58.200 0.017 0.000 1.091 156 S CB -1.450 61.747 63.200 -0.004 0.000 0.908 156 S HN 2.040 nan 8.310 nan 0.000 0.473 164 H N 2.241 121.271 119.070 -0.066 0.000 3.177 164 H HA 0.383 4.942 4.556 0.005 0.000 0.314 164 H C -0.692 174.463 175.328 -0.289 0.000 1.059 164 H CA -0.359 55.545 56.048 -0.240 0.000 1.515 164 H CB 2.228 31.780 29.762 -0.349 0.000 1.672 164 H HN 0.573 nan 8.280 nan 0.000 0.514 165 T N 5.093 119.567 114.554 -0.133 0.000 2.762 165 T HA 0.250 4.603 4.350 0.005 0.000 0.303 165 T C 0.492 175.121 174.700 -0.118 0.000 0.977 165 T CA -0.436 61.648 62.100 -0.026 0.000 0.961 165 T CB -0.274 68.620 68.868 0.044 0.000 0.944 165 T HN 0.156 nan 8.240 nan 0.000 0.481 166 F N 3.753 123.789 119.950 0.143 0.000 2.459 166 F HA 0.336 4.865 4.527 0.004 0.000 0.346 166 F C -1.555 174.315 175.800 0.117 0.000 1.128 166 F CA -2.254 55.817 58.000 0.118 0.000 1.268 166 F CB -0.152 38.911 39.000 0.105 0.000 1.161 166 F HN 0.333 nan 8.300 nan 0.000 0.583 167 P HA 0.154 nan 4.420 nan 0.000 0.269 167 P C -0.889 176.556 177.300 0.241 0.000 1.215 167 P CA -0.220 63.008 63.100 0.213 0.000 0.780 167 P CB 0.518 32.322 31.700 0.173 0.000 0.898 168 A N 1.856 124.830 122.820 0.257 0.000 2.287 168 A HA 0.503 4.826 4.320 0.005 0.000 0.273 168 A C -0.433 177.275 177.584 0.206 0.000 1.091 168 A CA -0.230 51.984 52.037 0.294 0.000 0.817 168 A CB 0.297 19.578 19.000 0.468 0.000 1.069 168 A HN 0.357 nan 8.150 nan 0.000 0.492 169 V N 1.089 121.067 119.914 0.107 0.000 2.680 169 V HA 0.465 4.588 4.120 0.005 0.000 0.309 169 V C -0.416 175.541 176.094 -0.227 0.000 1.052 169 V CA -0.508 61.777 62.300 -0.024 0.000 0.908 169 V CB 1.641 33.453 31.823 -0.019 0.000 1.001 169 V HN 0.791 nan 8.190 nan 0.000 0.431 170 L N 3.966 124.975 121.223 -0.357 0.000 2.298 170 L HA 0.605 4.949 4.340 0.005 0.000 0.284 170 L C -0.671 175.991 176.870 -0.346 0.000 1.013 170 L CA -0.015 54.452 54.840 -0.621 0.000 0.824 170 L CB 1.099 42.649 42.059 -0.849 0.000 1.221 170 L HN 0.696 nan 8.230 nan 0.000 0.418 171 Q N 2.910 122.531 119.800 -0.298 0.000 2.285 171 Q HA 0.298 4.641 4.340 0.005 0.000 0.269 171 Q C -0.025 175.868 176.000 -0.178 0.000 1.030 171 Q CA -0.452 55.237 55.803 -0.190 0.000 0.788 171 Q CB 2.208 30.868 28.738 -0.129 0.000 1.266 171 Q HN 0.877 nan 8.270 nan 0.000 0.438 172 S N 2.065 117.673 115.700 -0.154 0.000 3.382 172 S HA -0.182 4.291 4.470 0.005 0.000 0.293 172 S C 0.255 174.746 174.600 -0.182 0.000 1.262 172 S CA 1.211 59.329 58.200 -0.137 0.000 0.969 172 S CB -0.742 62.397 63.200 -0.101 0.000 1.136 172 S HN 1.000 nan 8.310 nan 0.000 0.635 173 D N -1.085 119.164 120.400 -0.251 0.000 3.103 173 D HA -0.155 4.488 4.640 0.005 0.000 0.211 173 D C -0.375 175.706 176.300 -0.366 0.000 1.100 173 D CA 1.305 55.083 54.000 -0.370 0.000 0.961 173 D CB -1.149 39.428 40.800 -0.372 0.000 1.093 173 D HN 0.613 nan 8.370 nan 0.000 0.427 174 L N 0.498 121.567 121.223 -0.256 0.000 2.381 174 L HA 0.489 4.832 4.340 0.005 0.000 0.268 174 L C -0.299 176.413 176.870 -0.262 0.000 0.997 174 L CA -0.951 53.805 54.840 -0.140 0.000 0.818 174 L CB 1.580 43.582 42.059 -0.095 0.000 1.310 174 L HN -0.193 nan 8.230 nan 0.000 0.416 175 Y N 0.289 120.326 120.300 -0.438 0.000 2.361 175 Y HA 0.535 5.087 4.550 0.004 0.000 0.332 175 Y C 0.388 175.940 175.900 -0.579 0.000 1.101 175 Y CA -0.398 57.337 58.100 -0.608 0.000 1.137 175 Y CB 2.153 40.025 38.460 -0.980 0.000 1.207 175 Y HN 0.406 nan 8.280 nan 0.000 0.463 176 T N 4.722 119.235 114.554 -0.069 0.000 2.893 176 T HA 0.718 5.072 4.350 0.005 0.000 0.291 176 T C -1.372 173.461 174.700 0.222 0.000 1.028 176 T CA -0.720 61.442 62.100 0.103 0.000 0.995 176 T CB 1.443 70.345 68.868 0.057 0.000 1.051 176 T HN 0.608 nan 8.240 nan 0.000 0.470 177 L N 1.533 122.927 121.223 0.285 0.000 2.568 177 L HA 0.883 5.226 4.340 0.005 0.000 0.257 177 L C -1.370 175.640 176.870 0.234 0.000 1.024 177 L CA -0.541 54.464 54.840 0.276 0.000 0.854 177 L CB 2.112 44.371 42.059 0.333 0.000 1.460 177 L HN 0.830 nan 8.230 nan 0.000 0.409 178 S N 0.714 116.578 115.700 0.273 0.000 2.579 178 S HA 0.829 5.302 4.470 0.005 0.000 0.272 178 S C -1.096 173.766 174.600 0.438 0.000 1.141 178 S CA -0.425 57.947 58.200 0.288 0.000 0.843 178 S CB 1.709 65.029 63.200 0.201 0.000 1.122 178 S HN 0.917 nan 8.310 nan 0.000 0.468 179 S N 0.871 116.827 115.700 0.427 0.000 2.566 179 S HA 0.718 5.191 4.470 0.005 0.000 0.273 179 S C -0.664 174.258 174.600 0.536 0.000 1.157 179 S CA -0.189 58.301 58.200 0.482 0.000 0.938 179 S CB 1.100 64.547 63.200 0.412 0.000 1.087 179 S HN 1.577 nan 8.310 nan 0.000 0.474 180 S N 2.805 118.753 115.700 0.414 0.000 2.704 180 S HA 0.917 5.390 4.470 0.005 0.000 0.305 180 S C -0.671 173.848 174.600 -0.135 0.000 1.107 180 S CA -0.767 57.548 58.200 0.192 0.000 0.993 180 S CB 1.616 64.951 63.200 0.225 0.000 1.110 180 S HN 1.408 nan 8.310 nan 0.000 0.534 181 V N 0.704 120.379 119.914 -0.398 0.000 2.891 181 V HA 0.607 4.730 4.120 0.005 0.000 0.304 181 V C -1.253 174.634 176.094 -0.344 0.000 1.171 181 V CA -0.189 61.757 62.300 -0.590 0.000 0.943 181 V CB 2.166 33.170 31.823 -1.365 0.000 1.037 181 V HN 1.156 nan 8.190 nan 0.000 0.427 182 T N 6.013 120.434 114.554 -0.222 0.000 2.797 182 T HA 0.803 5.156 4.350 0.005 0.000 0.279 182 T C -0.423 174.200 174.700 -0.128 0.000 0.991 182 T CA -0.172 61.849 62.100 -0.131 0.000 0.979 182 T CB 1.384 70.217 68.868 -0.058 0.000 0.943 182 T HN 1.243 nan 8.240 nan 0.000 0.444 190 S N 0.671 116.380 115.700 0.014 0.000 2.377 190 S HA -0.144 4.329 4.470 0.005 0.000 0.224 190 S C 0.809 175.418 174.600 0.016 0.000 1.042 190 S CA 1.792 60.000 58.200 0.013 0.000 1.086 190 S CB -0.340 62.865 63.200 0.009 0.000 0.995 190 S HN 0.530 nan 8.310 nan 0.000 0.428 191 E N 0.231 120.440 120.200 0.015 0.000 2.374 191 E HA 0.322 4.675 4.350 0.005 0.000 0.260 191 E C -0.657 175.959 176.600 0.027 0.000 1.101 191 E CA -0.328 56.083 56.400 0.018 0.000 0.907 191 E CB 0.663 30.372 29.700 0.014 0.000 1.014 191 E HN 0.079 nan 8.360 nan 0.000 0.427 192 T N 1.032 115.607 114.554 0.035 0.000 2.895 192 T HA 0.459 4.812 4.350 0.005 0.000 0.283 192 T C -0.931 173.813 174.700 0.074 0.000 1.014 192 T CA -0.636 61.494 62.100 0.051 0.000 1.037 192 T CB 1.374 70.270 68.868 0.046 0.000 1.006 192 T HN 0.363 nan 8.240 nan 0.000 0.468 193 V N 2.470 122.448 119.914 0.107 0.000 2.709 193 V HA 0.689 4.812 4.120 0.005 0.000 0.308 193 V C -0.388 175.846 176.094 0.234 0.000 1.062 193 V CA -0.745 61.666 62.300 0.184 0.000 0.901 193 V CB 2.328 34.253 31.823 0.171 0.000 1.003 193 V HN 0.971 nan 8.190 nan 0.000 0.425 194 T N 2.746 117.461 114.554 0.267 0.000 3.071 194 T HA 0.329 4.682 4.350 0.005 0.000 0.311 194 T C -0.411 174.267 174.700 -0.037 0.000 1.042 194 T CA -0.453 61.721 62.100 0.124 0.000 1.028 194 T CB 1.200 70.092 68.868 0.041 0.000 1.068 194 T HN 1.056 nan 8.240 nan 0.000 0.451 195 c N 3.741 122.092 118.600 -0.416 0.000 2.452 195 c HA 0.673 5.246 4.570 0.005 0.000 0.379 195 c C 0.004 173.771 174.090 -0.540 0.000 1.275 195 c CA -0.923 54.761 56.329 -1.075 0.000 2.056 195 c CB -0.466 41.017 42.510 -1.712 0.000 2.506 195 c HN 0.759 nan 8.230 nan 0.000 0.560 196 N N 3.260 121.674 118.700 -0.477 0.000 2.476 196 N HA 0.450 5.193 4.740 0.005 0.000 0.257 196 N C -1.085 174.263 175.510 -0.270 0.000 0.970 196 N CA -0.190 52.694 53.050 -0.276 0.000 0.938 196 N CB 1.950 40.328 38.487 -0.182 0.000 1.144 196 N HN 0.659 nan 8.380 nan 0.000 0.500 197 V N 1.281 121.059 119.914 -0.227 0.000 2.417 197 V HA 0.708 4.831 4.120 0.005 0.000 0.291 197 V C -0.010 175.994 176.094 -0.150 0.000 1.024 197 V CA -0.779 61.400 62.300 -0.201 0.000 0.861 197 V CB 1.397 33.093 31.823 -0.211 0.000 0.985 197 V HN 0.716 nan 8.190 nan 0.000 0.436 198 A N 3.192 125.933 122.820 -0.133 0.000 2.355 198 A HA 0.691 5.015 4.320 0.005 0.000 0.317 198 A C -0.676 176.869 177.584 -0.066 0.000 1.094 198 A CA -0.522 51.460 52.037 -0.092 0.000 0.764 198 A CB 0.919 19.867 19.000 -0.086 0.000 1.230 198 A HN 0.992 nan 8.150 nan 0.000 0.448 199 H N 4.063 123.032 119.070 -0.168 0.000 2.645 199 H HA 0.277 4.836 4.556 0.005 0.000 0.257 199 H C -2.221 173.032 175.328 -0.124 0.000 1.269 199 H CA -1.996 53.942 56.048 -0.183 0.000 1.409 199 H CB 1.381 31.034 29.762 -0.181 0.000 1.434 199 H HN 0.385 nan 8.280 nan 0.000 0.505 200 P HA -0.262 nan 4.420 nan 0.000 0.216 200 P C 1.537 178.618 177.300 -0.364 0.000 1.167 200 P CA 2.456 65.407 63.100 -0.248 0.000 0.914 200 P CB 0.150 31.742 31.700 -0.180 0.000 0.793 201 A N -0.139 122.349 122.820 -0.553 0.000 1.909 201 A HA -0.291 4.032 4.320 0.005 0.000 0.221 201 A C 2.182 179.540 177.584 -0.377 0.000 1.223 201 A CA 3.145 54.888 52.037 -0.489 0.000 0.658 201 A CB -1.748 16.919 19.000 -0.555 0.000 0.831 201 A HN 0.408 nan 8.150 nan 0.000 0.462 202 S N -2.251 113.168 115.700 -0.469 0.000 2.572 202 S HA 0.338 4.811 4.470 0.005 0.000 0.228 202 S C 0.544 175.084 174.600 -0.099 0.000 0.963 202 S CA 0.787 58.898 58.200 -0.150 0.000 0.939 202 S CB -0.274 62.953 63.200 0.045 0.000 0.804 202 S HN 0.959 nan 8.310 nan 0.000 0.480 203 S N 0.705 116.319 115.700 -0.144 0.000 3.533 203 S HA -0.140 4.333 4.470 0.005 0.000 0.347 203 S C 0.177 174.744 174.600 -0.054 0.000 1.101 203 S CA 1.113 59.258 58.200 -0.091 0.000 1.009 203 S CB -2.341 60.820 63.200 -0.066 0.000 0.916 203 S HN 0.783 nan 8.310 nan 0.000 0.496 204 T N 1.273 115.804 114.554 -0.037 0.000 2.859 204 T HA 0.631 4.984 4.350 0.005 0.000 0.281 204 T C 0.079 174.768 174.700 -0.018 0.000 1.005 204 T CA -0.527 61.571 62.100 -0.004 0.000 1.025 204 T CB 1.535 70.432 68.868 0.049 0.000 0.977 204 T HN 0.112 nan 8.240 nan 0.000 0.458 205 K N 1.086 121.466 120.400 -0.033 0.000 2.400 205 K HA 0.875 5.198 4.320 0.005 0.000 0.246 205 K C -1.462 175.101 176.600 -0.061 0.000 0.995 205 K CA -0.704 55.551 56.287 -0.053 0.000 0.840 205 K CB 2.022 34.490 32.500 -0.053 0.000 1.293 205 K HN 0.355 nan 8.250 nan 0.000 0.445 206 V N 1.690 121.554 119.914 -0.083 0.000 2.852 206 V HA 0.324 4.448 4.120 0.005 0.000 0.300 206 V C -1.868 174.159 176.094 -0.111 0.000 1.205 206 V CA -0.947 61.299 62.300 -0.090 0.000 0.940 206 V CB 2.335 34.094 31.823 -0.106 0.000 1.047 206 V HN 0.773 nan 8.190 nan 0.000 0.429 207 D N 3.862 124.206 120.400 -0.094 0.000 2.389 207 D HA 0.281 4.924 4.640 0.005 0.000 0.256 207 D C -0.643 175.610 176.300 -0.079 0.000 1.239 207 D CA -0.539 53.399 54.000 -0.105 0.000 0.925 207 D CB 2.029 42.782 40.800 -0.078 0.000 1.145 207 D HN 0.197 nan 8.370 nan 0.000 0.542 208 K N 1.983 122.325 120.400 -0.097 0.000 2.264 208 K HA 0.176 4.499 4.320 0.005 0.000 0.277 208 K C 0.205 176.797 176.600 -0.012 0.000 1.067 208 K CA -0.462 55.797 56.287 -0.046 0.000 0.900 208 K CB 2.036 34.513 32.500 -0.039 0.000 1.124 208 K HN 0.301 nan 8.250 nan 0.000 0.469 209 K N 3.786 124.198 120.400 0.019 0.000 2.355 209 K HA 0.124 4.448 4.320 0.005 0.000 0.270 209 K C -0.142 176.509 176.600 0.085 0.000 1.003 209 K CA -0.356 55.965 56.287 0.056 0.000 0.957 209 K CB 0.570 33.097 32.500 0.046 0.000 0.939 209 K HN 0.347 nan 8.250 nan 0.000 0.482 210 I N 5.574 126.218 120.570 0.124 0.000 2.321 210 I HA 0.123 4.297 4.170 0.005 0.000 0.291 210 I C 0.165 176.337 176.117 0.091 0.000 0.998 210 I CA -0.669 60.709 61.300 0.130 0.000 1.227 210 I CB 0.780 38.891 38.000 0.185 0.000 1.368 210 I HN 0.418 nan 8.210 nan 0.000 0.466 211 V N 6.021 125.979 119.914 0.073 0.000 2.630 211 V HA 0.715 4.838 4.120 0.005 0.000 0.305 211 V C -2.173 173.949 176.094 0.048 0.000 1.046 211 V CA -1.533 60.800 62.300 0.054 0.000 0.934 211 V CB 1.021 32.871 31.823 0.045 0.000 1.003 211 V HN 0.577 nan 8.190 nan 0.000 0.451 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.118 63.100 0.031 0.000 0.800 212 P CB 0.000 31.715 31.700 0.024 0.000 0.726