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 3k7b_1_B DATA FIRST_RESID 96 DATA SEQUENCE HKEScNGLYY QGScYILHSD YQXFSDAAAN cTAESSTLPN KSDVXITWLI DATA SEQUENCE DYVEDTWGSD GNPITKTTSD XXXSDVSQEV RKYFcVKT 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 96 H HA 0.000 nan 4.556 nan 0.000 0.296 96 H C 0.000 175.286 175.328 -0.070 0.000 0.993 96 H CA 0.000 56.019 56.048 -0.048 0.000 1.023 96 H CB 0.000 29.687 29.762 -0.125 0.000 1.292 97 K N 2.563 123.021 120.400 0.098 0.000 2.474 97 K HA 0.139 4.489 4.320 0.050 0.000 0.202 97 K C 0.224 176.824 176.600 -0.000 0.000 1.248 97 K CA -0.203 56.071 56.287 -0.022 0.000 0.946 97 K CB 0.773 33.271 32.500 -0.003 0.000 1.102 97 K HN 0.467 nan 8.250 nan 0.000 0.541 98 E N 1.976 122.229 120.200 0.088 0.000 2.345 98 E HA 0.231 4.611 4.350 0.050 0.000 0.259 98 E C -0.801 175.858 176.600 0.097 0.000 1.117 98 E CA -0.779 55.662 56.400 0.069 0.000 0.913 98 E CB 0.927 30.666 29.700 0.065 0.000 1.057 98 E HN -0.112 nan 8.360 nan 0.000 0.432 99 S N 0.668 116.403 115.700 0.058 0.000 2.531 99 S HA 0.060 4.560 4.470 0.050 0.000 0.279 99 S C -0.392 174.262 174.600 0.089 0.000 1.305 99 S CA -0.803 57.435 58.200 0.063 0.000 1.058 99 S CB 0.600 63.820 63.200 0.033 0.000 0.899 99 S HN 0.608 nan 8.310 nan 0.000 0.493 100 c N 5.187 123.857 118.600 0.116 0.000 2.250 100 c HA 0.414 5.014 4.570 0.050 0.000 0.319 100 c C -0.063 174.096 174.090 0.115 0.000 1.124 100 c CA -1.119 55.281 56.329 0.119 0.000 1.527 100 c CB -1.939 40.656 42.510 0.142 0.000 2.001 100 c HN 0.808 nan 8.230 nan 0.000 0.435 101 N N 3.888 122.640 118.700 0.087 0.000 3.124 101 N HA 0.536 5.306 4.740 0.050 0.000 0.284 101 N C 0.515 176.079 175.510 0.091 0.000 1.209 101 N CA 0.798 53.891 53.050 0.072 0.000 1.149 101 N CB 0.672 39.182 38.487 0.037 0.000 1.434 101 N HN 1.028 nan 8.380 nan 0.000 0.529 102 G N -0.834 108.047 108.800 0.135 0.000 2.392 102 G HA2 0.199 4.189 3.960 0.050 0.000 0.260 102 G HA3 0.199 4.189 3.960 0.050 0.000 0.260 102 G C -1.590 173.426 174.900 0.194 0.000 1.226 102 G CA -0.895 44.312 45.100 0.179 0.000 0.913 102 G HN 0.166 nan 8.290 nan 0.000 0.483 103 L N 0.792 122.130 121.223 0.191 0.000 2.305 103 L HA 0.535 4.905 4.340 0.050 0.000 0.281 103 L C -0.735 176.306 176.870 0.284 0.000 1.085 103 L CA -0.718 54.201 54.840 0.132 0.000 0.813 103 L CB 1.224 43.111 42.059 -0.287 0.000 1.157 103 L HN 0.551 nan 8.230 nan 0.000 0.436 104 Y N 4.104 124.548 120.300 0.240 0.000 2.335 104 Y HA 0.426 4.975 4.550 -0.002 0.000 0.338 104 Y C -1.367 174.733 175.900 0.334 0.000 0.977 104 Y CA -0.856 57.380 58.100 0.227 0.000 1.114 104 Y CB 1.135 39.691 38.460 0.160 0.000 1.182 104 Y HN 0.431 nan 8.280 nan 0.000 0.463 105 Y N 5.760 125.762 120.300 -0.497 0.000 2.315 105 Y HA 0.272 4.883 4.550 0.102 0.000 0.324 105 Y C -0.544 175.062 175.900 -0.490 0.000 1.062 105 Y CA -1.171 56.699 58.100 -0.383 0.000 1.159 105 Y CB 0.974 39.230 38.460 -0.341 0.000 1.145 105 Y HN 0.804 nan 8.280 nan 0.000 0.442 106 Q N 4.519 123.792 119.800 -0.877 0.000 2.437 106 Q HA -0.228 4.142 4.340 0.050 0.000 0.354 106 Q C 1.024 176.774 176.000 -0.417 0.000 1.402 106 Q CA 1.356 56.799 55.803 -0.600 0.000 1.020 106 Q CB -1.317 27.049 28.738 -0.620 0.000 1.220 106 Q HN 1.359 nan 8.270 nan 0.000 0.368 107 G N -0.836 107.667 108.800 -0.495 0.000 2.143 107 G HA2 -0.305 3.685 3.960 0.050 0.000 0.248 107 G HA3 -0.305 3.685 3.960 0.050 0.000 0.248 107 G C -0.074 174.756 174.900 -0.117 0.000 0.991 107 G CA 0.229 45.249 45.100 -0.133 0.000 0.689 107 G HN 0.483 nan 8.290 nan 0.000 0.522 108 S N -1.125 114.430 115.700 -0.242 0.000 2.571 108 S HA 0.573 5.073 4.470 0.050 0.000 0.284 108 S C -0.372 174.233 174.600 0.009 0.000 1.128 108 S CA -0.188 57.958 58.200 -0.089 0.000 0.970 108 S CB 2.283 65.434 63.200 -0.082 0.000 1.039 108 S HN 0.941 nan 8.310 nan 0.000 0.485 109 c N 4.468 123.095 118.600 0.045 0.000 2.303 109 c HA 0.643 5.244 4.570 0.050 0.000 0.326 109 c C -1.057 173.071 174.090 0.064 0.000 1.285 109 c CA -0.619 55.810 56.329 0.167 0.000 1.675 109 c CB -0.963 41.646 42.510 0.165 0.000 2.289 109 c HN 0.877 nan 8.230 nan 0.000 0.512 110 Y N 6.650 126.995 120.300 0.074 0.000 2.385 110 Y HA 0.520 5.096 4.550 0.043 0.000 0.341 110 Y C 0.525 176.600 175.900 0.292 0.000 0.965 110 Y CA -0.777 57.401 58.100 0.129 0.000 1.180 110 Y CB 0.496 38.887 38.460 -0.114 0.000 1.139 110 Y HN 0.421 nan 8.280 nan 0.000 0.502 111 I N 5.453 126.249 120.570 0.377 0.000 2.321 111 I HA 0.126 4.326 4.170 0.050 0.000 0.291 111 I C -0.234 175.950 176.117 0.111 0.000 0.998 111 I CA -0.937 60.495 61.300 0.220 0.000 1.227 111 I CB 1.021 39.074 38.000 0.088 0.000 1.368 111 I HN 0.439 nan 8.210 nan 0.000 0.466 112 L N 7.888 129.034 121.223 -0.129 0.000 2.380 112 L HA 0.238 4.608 4.340 0.050 0.000 0.273 112 L C -0.214 176.297 176.870 -0.598 0.000 1.138 112 L CA 0.472 54.941 54.840 -0.619 0.000 0.832 112 L CB 0.023 41.732 42.059 -0.583 0.000 1.124 112 L HN 0.400 nan 8.230 nan 0.000 0.454 113 H N 4.159 122.811 119.070 -0.697 0.000 2.685 113 H HA 0.240 4.826 4.556 0.049 0.000 0.307 113 H C 0.543 175.532 175.328 -0.565 0.000 1.017 113 H CA -0.397 55.255 56.048 -0.659 0.000 1.237 113 H CB 1.421 30.486 29.762 -1.162 0.000 1.409 113 H HN 0.778 nan 8.280 nan 0.000 0.488 114 S N 1.386 116.909 115.700 -0.295 0.000 2.423 114 S HA -0.110 4.390 4.470 0.050 0.000 0.231 114 S C 0.751 175.240 174.600 -0.185 0.000 1.014 114 S CA 0.442 58.496 58.200 -0.243 0.000 0.965 114 S CB -0.077 63.028 63.200 -0.158 0.000 0.785 114 S HN 0.713 nan 8.310 nan 0.000 0.495 115 D N 1.315 121.678 120.400 -0.062 0.000 2.382 115 D HA -0.054 4.616 4.640 0.050 0.000 0.259 115 D C -0.640 175.753 176.300 0.156 0.000 1.224 115 D CA -0.115 53.932 54.000 0.079 0.000 0.894 115 D CB 0.113 40.995 40.800 0.135 0.000 1.127 115 D HN 0.220 nan 8.370 nan 0.000 0.487 116 Y N 1.423 121.814 120.300 0.151 0.000 2.610 116 Y HA 0.033 4.614 4.550 0.052 0.000 0.332 116 Y C 1.255 177.297 175.900 0.238 0.000 1.201 116 Y CA 0.712 58.926 58.100 0.191 0.000 1.465 116 Y CB 0.580 39.112 38.460 0.121 0.000 1.283 116 Y HN 0.306 nan 8.280 nan 0.000 0.563 120 S N 1.020 116.343 115.700 -0.628 0.000 2.383 120 S HA -0.179 4.321 4.470 0.050 0.000 0.229 120 S C 1.266 175.544 174.600 -0.537 0.000 1.030 120 S CA 1.859 59.726 58.200 -0.554 0.000 1.002 120 S CB -0.404 62.649 63.200 -0.244 0.000 0.829 120 S HN 0.524 nan 8.310 nan 0.000 0.467 121 D N 1.368 121.503 120.400 -0.442 0.000 2.162 121 D HA 0.073 4.743 4.640 0.050 0.000 0.203 121 D C 2.197 178.190 176.300 -0.512 0.000 0.967 121 D CA 1.014 54.800 54.000 -0.356 0.000 0.840 121 D CB -0.316 40.358 40.800 -0.210 0.000 0.972 121 D HN 0.400 nan 8.370 nan 0.000 0.482 122 A N 1.663 124.020 122.820 -0.771 0.000 1.877 122 A HA -0.067 4.284 4.320 0.050 0.000 0.216 122 A C 2.386 179.472 177.584 -0.830 0.000 1.186 122 A CA 2.187 53.502 52.037 -1.202 0.000 0.620 122 A CB -0.722 17.494 19.000 -1.308 0.000 0.822 122 A HN 0.233 nan 8.150 nan 0.000 0.443 123 A N -0.104 122.195 122.820 -0.869 0.000 1.883 123 A HA 0.117 4.467 4.320 0.050 0.000 0.217 123 A C 2.549 179.891 177.584 -0.402 0.000 1.186 123 A CA 2.379 54.022 52.037 -0.656 0.000 0.624 123 A CB -1.169 17.261 19.000 -0.950 0.000 0.822 123 A HN 1.122 nan 8.150 nan 0.000 0.444 124 A N -0.037 122.547 122.820 -0.392 0.000 1.883 124 A HA -0.260 4.090 4.320 0.050 0.000 0.217 124 A C 2.074 179.545 177.584 -0.188 0.000 1.186 124 A CA 1.860 53.751 52.037 -0.244 0.000 0.624 124 A CB -0.932 17.938 19.000 -0.217 0.000 0.822 124 A HN 0.709 nan 8.150 nan 0.000 0.444 125 N N -0.547 118.023 118.700 -0.218 0.000 2.036 125 N HA -0.210 4.560 4.740 0.050 0.000 0.195 125 N C 1.843 177.295 175.510 -0.096 0.000 1.037 125 N CA 2.017 54.987 53.050 -0.132 0.000 0.855 125 N CB -0.257 38.159 38.487 -0.120 0.000 1.033 125 N HN 0.531 nan 8.380 nan 0.000 0.423 126 c N 0.137 118.667 118.600 -0.117 0.000 2.429 126 c HA -0.066 4.534 4.570 0.050 0.000 0.277 126 c C 2.820 176.880 174.090 -0.049 0.000 1.262 126 c CA 0.922 57.218 56.329 -0.056 0.000 1.733 126 c CB -1.313 41.178 42.510 -0.031 0.000 2.010 126 c HN 0.558 nan 8.230 nan 0.000 0.483 127 T N 1.263 115.769 114.554 -0.080 0.000 2.720 127 T HA -0.156 4.225 4.350 0.050 0.000 0.268 127 T C 2.056 176.730 174.700 -0.044 0.000 1.037 127 T CA 1.668 63.731 62.100 -0.062 0.000 1.144 127 T CB -0.417 68.402 68.868 -0.081 0.000 0.864 127 T HN 0.657 nan 8.240 nan 0.000 0.444 128 A N 1.494 124.286 122.820 -0.047 0.000 2.019 128 A HA -0.092 4.258 4.320 0.050 0.000 0.219 128 A C 1.757 179.336 177.584 -0.008 0.000 1.164 128 A CA 1.116 53.136 52.037 -0.028 0.000 0.644 128 A CB -0.321 18.663 19.000 -0.028 0.000 0.805 128 A HN 0.609 nan 8.150 nan 0.000 0.449 129 E N 0.123 120.323 120.200 -0.001 0.000 2.423 129 E HA 0.252 4.632 4.350 0.050 0.000 0.198 129 E C -0.180 176.427 176.600 0.012 0.000 1.038 129 E CA 0.074 56.486 56.400 0.020 0.000 1.011 129 E CB -0.004 29.726 29.700 0.050 0.000 1.118 129 E HN 0.356 nan 8.360 nan 0.000 0.451 130 S N 0.401 116.100 115.700 -0.002 0.000 3.521 130 S HA -0.171 4.329 4.470 0.050 0.000 0.362 130 S C -0.034 174.562 174.600 -0.007 0.000 1.044 130 S CA 0.829 59.026 58.200 -0.006 0.000 1.091 130 S CB -1.221 61.978 63.200 -0.001 0.000 0.908 130 S HN 0.319 nan 8.310 nan 0.000 0.473 131 S N -0.067 115.628 115.700 -0.009 0.000 2.745 131 S HA 0.887 5.387 4.470 0.050 0.000 0.306 131 S C 0.146 174.736 174.600 -0.017 0.000 1.137 131 S CA -0.395 57.798 58.200 -0.012 0.000 0.900 131 S CB 2.241 65.446 63.200 0.009 0.000 1.176 131 S HN 0.588 nan 8.310 nan 0.000 0.520 132 T N -0.984 113.560 114.554 -0.016 0.000 2.901 132 T HA 0.717 5.097 4.350 0.050 0.000 0.293 132 T C -0.590 174.131 174.700 0.035 0.000 1.084 132 T CA -0.834 61.265 62.100 -0.001 0.000 1.008 132 T CB 0.427 69.293 68.868 -0.004 0.000 1.170 132 T HN 0.383 nan 8.240 nan 0.000 0.509 133 L N 1.360 122.630 121.223 0.079 0.000 2.456 133 L HA 0.460 4.830 4.340 0.050 0.000 0.257 133 L C -2.133 174.829 176.870 0.153 0.000 1.162 133 L CA -2.311 52.631 54.840 0.170 0.000 0.808 133 L CB 0.506 42.706 42.059 0.234 0.000 1.136 133 L HN 0.483 nan 8.230 nan 0.000 0.466 134 P HA 0.072 nan 4.420 nan 0.000 0.272 134 P C -1.508 175.881 177.300 0.148 0.000 1.230 134 P CA -0.444 62.769 63.100 0.189 0.000 0.788 134 P CB 0.347 32.212 31.700 0.274 0.000 0.949 135 N N 1.440 120.203 118.700 0.105 0.000 2.392 135 N HA 0.122 4.893 4.740 0.050 0.000 0.283 135 N C 0.653 176.191 175.510 0.047 0.000 1.003 135 N CA -0.684 52.411 53.050 0.075 0.000 0.892 135 N CB 1.693 40.212 38.487 0.054 0.000 1.193 135 N HN 0.308 nan 8.380 nan 0.000 0.487 136 K N 1.976 122.399 120.400 0.038 0.000 2.032 136 K HA -0.289 4.061 4.320 0.050 0.000 0.218 136 K C 1.591 178.182 176.600 -0.015 0.000 1.054 136 K CA 2.690 58.982 56.287 0.007 0.000 0.941 136 K CB -0.368 32.138 32.500 0.009 0.000 0.720 136 K HN 0.745 nan 8.250 nan 0.000 0.449 137 S N 0.756 116.453 115.700 -0.004 0.000 2.392 137 S HA -0.194 4.306 4.470 0.050 0.000 0.232 137 S C 1.423 176.012 174.600 -0.018 0.000 1.041 137 S CA 1.935 60.129 58.200 -0.010 0.000 1.026 137 S CB -0.448 62.752 63.200 0.001 0.000 0.845 137 S HN 0.351 nan 8.310 nan 0.000 0.465 138 D N 1.218 121.611 120.400 -0.011 0.000 2.277 138 D HA 0.146 4.816 4.640 0.050 0.000 0.208 138 D C 1.126 177.375 176.300 -0.086 0.000 0.962 138 D CA 0.900 54.893 54.000 -0.012 0.000 0.865 138 D CB 0.026 40.844 40.800 0.031 0.000 0.939 138 D HN 0.609 nan 8.370 nan 0.000 0.510 142 T N -2.920 111.508 114.554 -0.210 0.000 2.887 142 T HA 0.397 4.777 4.350 0.050 0.000 0.292 142 T C 0.769 175.310 174.700 -0.265 0.000 1.087 142 T CA -0.248 61.660 62.100 -0.320 0.000 1.009 142 T CB 1.542 69.899 68.868 -0.851 0.000 1.203 142 T HN 0.419 nan 8.240 nan 0.000 0.518 143 W N 0.740 121.927 121.300 -0.188 0.000 2.468 143 W HA 0.029 4.704 4.660 0.026 0.000 0.262 143 W C 1.016 177.482 176.519 -0.089 0.000 1.241 143 W CA 0.090 57.381 57.345 -0.090 0.000 1.232 143 W CB -1.313 28.134 29.460 -0.023 0.000 1.124 143 W HN 0.546 nan 8.180 nan 0.000 0.597 144 L N 0.793 121.444 121.223 -0.954 0.000 2.191 144 L HA -0.220 4.151 4.340 0.050 0.000 0.212 144 L C 2.623 179.246 176.870 -0.412 0.000 1.103 144 L CA 0.947 55.211 54.840 -0.960 0.000 0.769 144 L CB -0.839 40.375 42.059 -1.408 0.000 0.908 144 L HN -0.089 nan 8.230 nan 0.000 0.438 145 I N 0.376 120.764 120.570 -0.303 0.000 2.335 145 I HA -0.325 3.876 4.170 0.050 0.000 0.251 145 I C 2.018 178.087 176.117 -0.080 0.000 1.129 145 I CA 1.644 62.839 61.300 -0.175 0.000 1.402 145 I CB -0.356 37.563 38.000 -0.134 0.000 1.069 145 I HN 0.268 nan 8.210 nan 0.000 0.424 146 D N -0.679 119.703 120.400 -0.029 0.000 2.178 146 D HA -0.215 4.455 4.640 0.050 0.000 0.201 146 D C 1.908 178.124 176.300 -0.139 0.000 0.980 146 D CA 1.582 55.531 54.000 -0.085 0.000 0.842 146 D CB -0.167 40.560 40.800 -0.122 0.000 0.948 146 D HN 0.437 nan 8.370 nan 0.000 0.472 147 Y N 0.605 120.861 120.300 -0.074 0.000 2.262 147 Y HA -0.065 4.518 4.550 0.055 0.000 0.295 147 Y C 2.519 178.442 175.900 0.038 0.000 1.121 147 Y CA 0.357 58.450 58.100 -0.011 0.000 1.144 147 Y CB -0.538 37.875 38.460 -0.078 0.000 1.043 147 Y HN -0.141 nan 8.280 nan 0.000 0.528 148 V N -0.968 118.947 119.914 0.001 0.000 3.461 148 V HA -0.031 4.120 4.120 0.050 0.000 0.267 148 V C 0.631 176.779 176.094 0.091 0.000 1.186 148 V CA 0.313 62.640 62.300 0.045 0.000 1.154 148 V CB -0.855 30.857 31.823 -0.186 0.000 0.802 148 V HN 0.301 nan 8.190 nan 0.000 0.474 149 E N 1.174 121.393 120.200 0.033 0.000 2.452 149 E HA -0.062 4.319 4.350 0.050 0.000 0.261 149 E C 0.678 177.291 176.600 0.022 0.000 0.987 149 E CA 0.785 57.191 56.400 0.010 0.000 0.926 149 E CB 0.002 29.693 29.700 -0.016 0.000 0.934 149 E HN 0.524 nan 8.360 nan 0.000 0.452 150 D N 1.750 122.144 120.400 -0.009 0.000 3.041 150 D HA -0.163 4.507 4.640 0.050 0.000 0.220 150 D C -0.798 175.448 176.300 -0.089 0.000 1.157 150 D CA 1.623 55.591 54.000 -0.054 0.000 0.876 150 D CB -1.139 39.636 40.800 -0.042 0.000 1.107 150 D HN 0.548 nan 8.370 nan 0.000 0.422 151 T N -4.067 110.480 114.554 -0.011 0.000 2.942 151 T HA 0.598 4.978 4.350 0.050 0.000 0.289 151 T C 0.259 174.996 174.700 0.062 0.000 1.044 151 T CA -0.882 61.226 62.100 0.013 0.000 1.023 151 T CB 0.771 69.787 68.868 0.246 0.000 1.123 151 T HN 0.211 nan 8.240 nan 0.000 0.512 152 W N 0.796 122.249 121.300 0.256 0.000 2.264 152 W HA 0.454 5.143 4.660 0.049 0.000 0.331 152 W C 1.134 177.803 176.519 0.250 0.000 1.364 152 W CA -0.350 57.151 57.345 0.261 0.000 1.253 152 W CB 0.306 29.958 29.460 0.320 0.000 1.215 152 W HN 1.060 nan 8.180 nan 0.000 0.561 153 G N 0.752 109.848 108.800 0.493 0.000 2.462 153 G HA2 0.289 4.279 3.960 0.050 0.000 0.319 153 G HA3 0.289 4.279 3.960 0.050 0.000 0.319 153 G C 0.706 175.805 174.900 0.332 0.000 1.171 153 G CA -0.360 44.927 45.100 0.312 0.000 0.920 153 G HN 0.539 nan 8.290 nan 0.000 0.499 154 S N -0.592 115.252 115.700 0.240 0.000 2.547 154 S HA -0.119 4.381 4.470 0.050 0.000 0.235 154 S C 1.247 175.939 174.600 0.154 0.000 0.980 154 S CA 1.356 59.700 58.200 0.240 0.000 0.941 154 S CB -0.026 63.263 63.200 0.148 0.000 0.763 154 S HN 0.679 nan 8.310 nan 0.000 0.532 155 D N 0.238 120.657 120.400 0.033 0.000 2.340 155 D HA 0.215 4.886 4.640 0.050 0.000 0.217 155 D C 1.332 177.437 176.300 -0.325 0.000 1.081 155 D CA 0.505 54.456 54.000 -0.082 0.000 0.842 155 D CB -0.457 40.320 40.800 -0.038 0.000 0.934 155 D HN 0.531 nan 8.370 nan 0.000 0.511 156 G N 0.188 108.539 108.800 -0.748 0.000 2.176 156 G HA2 -0.249 3.741 3.960 0.050 0.000 0.253 156 G HA3 -0.249 3.741 3.960 0.050 0.000 0.253 156 G C -0.014 174.636 174.900 -0.416 0.000 0.979 156 G CA -0.126 44.097 45.100 -1.462 0.000 0.641 156 G HN 0.437 nan 8.290 nan 0.000 0.530 157 N N 0.641 119.320 118.700 -0.034 0.000 2.335 157 N HA 0.542 5.312 4.740 0.050 0.000 0.304 157 N C -3.057 172.579 175.510 0.209 0.000 1.135 157 N CA -1.435 51.708 53.050 0.155 0.000 0.817 157 N CB 2.162 40.672 38.487 0.040 0.000 1.294 157 N HN -0.067 nan 8.380 nan 0.000 0.497 158 P HA 0.209 nan 4.420 nan 0.000 0.271 158 P C -0.077 177.227 177.300 0.006 0.000 1.216 158 P CA 0.023 63.074 63.100 -0.082 0.000 0.776 158 P CB 0.704 32.271 31.700 -0.222 0.000 0.881 159 I N 2.263 122.854 120.570 0.034 0.000 2.618 159 I HA 0.084 4.284 4.170 0.050 0.000 0.284 159 I C 1.220 177.337 176.117 -0.000 0.000 1.146 159 I CA 0.544 61.863 61.300 0.032 0.000 1.425 159 I CB 0.258 38.288 38.000 0.049 0.000 1.383 159 I HN 0.393 nan 8.210 nan 0.000 0.562 160 T N 1.851 116.401 114.554 -0.005 0.000 2.949 160 T HA 0.402 4.782 4.350 0.050 0.000 0.287 160 T C 0.580 175.268 174.700 -0.020 0.000 1.034 160 T CA -0.965 61.126 62.100 -0.015 0.000 1.018 160 T CB 1.914 70.774 68.868 -0.013 0.000 1.135 160 T HN 0.498 nan 8.240 nan 0.000 0.532 161 K N -0.165 120.221 120.400 -0.022 0.000 2.305 161 K HA 0.083 4.433 4.320 0.050 0.000 0.199 161 K C 1.332 177.920 176.600 -0.022 0.000 1.047 161 K CA 0.334 56.605 56.287 -0.026 0.000 0.976 161 K CB 0.046 32.531 32.500 -0.026 0.000 0.765 161 K HN 0.722 nan 8.250 nan 0.000 0.474 162 T N -0.713 113.831 114.554 -0.017 0.000 2.849 162 T HA 0.042 4.422 4.350 0.050 0.000 0.284 162 T C 1.202 175.895 174.700 -0.012 0.000 1.004 162 T CA -0.208 61.884 62.100 -0.013 0.000 1.021 162 T CB 1.383 70.245 68.868 -0.011 0.000 1.013 162 T HN -0.027 nan 8.240 nan 0.000 0.527 163 T N 2.374 116.922 114.554 -0.010 0.000 2.894 163 T HA 0.137 4.517 4.350 0.050 0.000 0.258 163 T C 0.968 175.664 174.700 -0.006 0.000 1.043 163 T CA 0.508 62.603 62.100 -0.008 0.000 1.141 163 T CB -0.030 68.833 68.868 -0.007 0.000 0.873 163 T HN 0.571 nan 8.240 nan 0.000 0.449 164 S N 0.723 116.419 115.700 -0.006 0.000 2.690 164 S HA 0.365 4.866 4.470 0.050 0.000 0.285 164 S C -0.099 174.498 174.600 -0.005 0.000 1.135 164 S CA -0.898 57.299 58.200 -0.005 0.000 1.020 164 S CB 1.060 64.258 63.200 -0.004 0.000 1.159 164 S HN 0.370 nan 8.310 nan 0.000 0.534 170 D N 1.826 122.246 120.400 0.034 0.000 2.489 170 D HA 0.285 4.955 4.640 0.050 0.000 0.237 170 D C 1.087 177.431 176.300 0.074 0.000 1.212 170 D CA 0.087 54.113 54.000 0.043 0.000 1.058 170 D CB -0.189 40.633 40.800 0.037 0.000 1.098 170 D HN 0.221 nan 8.370 nan 0.000 0.509 171 V N 2.435 122.401 119.914 0.087 0.000 2.407 171 V HA -0.272 3.879 4.120 0.050 0.000 0.248 171 V C 2.479 178.687 176.094 0.189 0.000 1.055 171 V CA 1.980 64.376 62.300 0.161 0.000 1.049 171 V CB -0.783 31.126 31.823 0.144 0.000 0.662 171 V HN 0.675 nan 8.190 nan 0.000 0.455 172 S N -0.077 115.684 115.700 0.102 0.000 2.469 172 S HA -0.208 4.292 4.470 0.050 0.000 0.238 172 S C 1.406 176.064 174.600 0.097 0.000 0.998 172 S CA 1.121 59.369 58.200 0.079 0.000 0.957 172 S CB -0.341 62.883 63.200 0.041 0.000 0.764 172 S HN 0.772 nan 8.310 nan 0.000 0.514 173 Q N 0.478 120.344 119.800 0.110 0.000 2.155 173 Q HA 0.356 4.726 4.340 0.050 0.000 0.273 173 Q C -0.666 175.412 176.000 0.130 0.000 0.857 173 Q CA -0.081 55.782 55.803 0.100 0.000 1.116 173 Q CB 0.673 29.448 28.738 0.062 0.000 1.209 173 Q HN 0.615 nan 8.270 nan 0.000 0.460 174 E N 0.762 121.092 120.200 0.217 0.000 2.263 174 E HA 0.556 4.936 4.350 0.050 0.000 0.264 174 E C -0.869 175.970 176.600 0.399 0.000 0.923 174 E CA -0.910 55.632 56.400 0.237 0.000 0.802 174 E CB 2.688 32.507 29.700 0.198 0.000 1.228 174 E HN 0.021 nan 8.360 nan 0.000 0.417 175 V N -0.987 119.105 119.914 0.297 0.000 2.962 175 V HA 0.790 4.941 4.120 0.050 0.000 0.313 175 V C -0.561 175.727 176.094 0.323 0.000 1.099 175 V CA -0.814 61.743 62.300 0.429 0.000 0.971 175 V CB 2.019 34.041 31.823 0.332 0.000 1.028 175 V HN 0.678 nan 8.190 nan 0.000 0.430 176 R N 1.012 121.718 120.500 0.344 0.000 2.733 176 R HA 0.537 4.907 4.340 0.050 0.000 0.272 176 R C -1.032 175.302 176.300 0.056 0.000 1.029 176 R CA -1.019 55.100 56.100 0.032 0.000 0.888 176 R CB 2.439 32.351 30.300 -0.646 0.000 1.251 176 R HN 0.828 nan 8.270 nan 0.000 0.464 177 K N 0.580 120.866 120.400 -0.190 0.000 2.155 177 K HA 0.388 4.738 4.320 0.050 0.000 0.237 177 K C -0.876 175.841 176.600 0.194 0.000 1.040 177 K CA -0.290 55.930 56.287 -0.112 0.000 0.912 177 K CB 0.584 32.848 32.500 -0.394 0.000 1.137 177 K HN 0.517 nan 8.250 nan 0.000 0.498 178 Y N -2.505 117.771 120.300 -0.040 0.000 2.624 178 Y HA 0.513 5.094 4.550 0.050 0.000 0.334 178 Y C -1.474 174.419 175.900 -0.013 0.000 1.155 178 Y CA -1.476 56.683 58.100 0.099 0.000 1.046 178 Y CB 0.722 39.336 38.460 0.258 0.000 1.316 178 Y HN 0.254 nan 8.280 nan 0.000 0.457 179 F N 0.953 121.055 119.950 0.254 0.000 2.480 179 F HA 0.663 5.222 4.527 0.055 0.000 0.329 179 F C -0.396 175.535 175.800 0.218 0.000 1.091 179 F CA -0.736 57.392 58.000 0.214 0.000 0.972 179 F CB 1.679 40.840 39.000 0.267 0.000 1.150 179 F HN 0.619 nan 8.300 nan 0.000 0.467 180 c N 3.379 122.190 118.600 0.351 0.000 2.303 180 c HA 0.662 5.262 4.570 0.050 0.000 0.326 180 c C -0.218 173.917 174.090 0.074 0.000 1.285 180 c CA -1.014 55.430 56.329 0.192 0.000 1.675 180 c CB 0.560 43.165 42.510 0.158 0.000 2.289 180 c HN 0.482 nan 8.230 nan 0.000 0.512 181 V N 4.181 124.051 119.914 -0.074 0.000 2.407 181 V HA 0.525 4.675 4.120 0.050 0.000 0.278 181 V C -0.068 175.923 176.094 -0.172 0.000 1.037 181 V CA -0.297 61.817 62.300 -0.309 0.000 0.900 181 V CB 1.322 32.825 31.823 -0.533 0.000 0.983 181 V HN 0.791 nan 8.190 nan 0.000 0.459 182 K N 3.290 123.600 120.400 -0.150 0.000 2.378 182 K HA 0.599 4.950 4.320 0.050 0.000 0.252 182 K C 0.215 176.774 176.600 -0.068 0.000 0.931 182 K CA -0.336 55.909 56.287 -0.070 0.000 0.794 182 K CB 1.822 34.313 32.500 -0.016 0.000 1.181 182 K HN 0.855 nan 8.250 nan 0.000 0.425 183 T N 0.000 114.527 114.554 -0.044 0.000 3.816 183 T HA 0.000 4.380 4.350 0.050 0.000 0.228 183 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 183 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 183 T HN 0.000 nan 8.240 nan 0.000 0.658