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 3adj_1_A DATA FIRST_RESID 99 DATA SEQUENCE HGLCKNLLQE YAQKMNYAIP LYQCQKVETL GRVTQFTCTV EIGGIKYTGA DATA SEQUENCE ATRTKKDAEI SAGRTALLAI QS 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 99 H HA 0.000 nan 4.556 nan 0.000 0.000 99 H C 0.000 175.313 175.328 -0.025 0.000 0.000 99 H CA 0.000 56.035 56.048 -0.021 0.000 0.000 99 H CB 0.000 29.741 29.762 -0.034 0.000 0.000 100 G N 1.271 110.054 108.800 -0.028 0.000 2.721 100 G HA2 -0.200 3.751 3.960 -0.014 0.000 0.218 100 G HA3 -0.200 3.751 3.960 -0.014 0.000 0.218 100 G C 1.947 176.843 174.900 -0.007 0.000 1.265 100 G CA 2.520 47.606 45.100 -0.024 0.000 0.796 100 G HN 0.818 nan 8.290 nan 0.000 0.620 101 L N 0.300 121.522 121.223 -0.002 0.000 2.043 101 L HA -0.187 4.144 4.340 -0.014 0.000 0.212 101 L C 3.140 180.018 176.870 0.014 0.000 1.075 101 L CA 1.378 56.221 54.840 0.006 0.000 0.752 101 L CB -1.342 40.718 42.059 0.001 0.000 0.891 101 L HN 0.534 nan 8.230 nan 0.000 0.432 102 C N 1.391 120.698 119.300 0.012 0.000 2.359 102 C HA -0.245 4.206 4.460 -0.014 0.000 0.277 102 C C 2.835 177.863 174.990 0.063 0.000 1.192 102 C CA 1.591 60.624 59.018 0.025 0.000 1.759 102 C CB -0.729 27.026 27.740 0.025 0.000 2.038 102 C HN 0.463 nan 8.230 nan 0.000 0.448 103 K N 0.727 121.168 120.400 0.068 0.000 2.160 103 K HA -0.149 4.163 4.320 -0.014 0.000 0.206 103 K C 1.820 178.487 176.600 0.111 0.000 1.047 103 K CA 2.190 58.548 56.287 0.119 0.000 0.930 103 K CB -0.231 32.267 32.500 -0.004 0.000 0.720 103 K HN 0.695 nan 8.250 nan 0.000 0.450 104 N N 0.598 119.336 118.700 0.063 0.000 2.278 104 N HA -0.042 4.689 4.740 -0.014 0.000 0.181 104 N C 1.903 177.452 175.510 0.065 0.000 1.023 104 N CA 0.725 53.810 53.050 0.058 0.000 0.862 104 N CB -0.305 38.203 38.487 0.035 0.000 1.003 104 N HN 0.061 nan 8.380 nan 0.000 0.431 105 L N 1.211 122.465 121.223 0.051 0.000 2.129 105 L HA -0.099 4.233 4.340 -0.014 0.000 0.212 105 L C 2.137 179.059 176.870 0.088 0.000 1.087 105 L CA 0.909 55.782 54.840 0.054 0.000 0.757 105 L CB -0.394 41.678 42.059 0.021 0.000 0.896 105 L HN 0.094 nan 8.230 nan 0.000 0.434 106 L N -1.330 119.941 121.223 0.080 0.000 2.291 106 L HA -0.153 4.179 4.340 -0.014 0.000 0.214 106 L C 2.549 179.510 176.870 0.152 0.000 1.120 106 L CA 0.763 55.666 54.840 0.105 0.000 0.799 106 L CB -0.439 41.656 42.059 0.060 0.000 0.925 106 L HN 0.356 nan 8.230 nan 0.000 0.446 107 Q N 0.060 119.936 119.800 0.127 0.000 2.062 107 Q HA -0.158 4.173 4.340 -0.014 0.000 0.196 107 Q C 1.938 178.001 176.000 0.105 0.000 0.967 107 Q CA 1.028 56.900 55.803 0.114 0.000 0.832 107 Q CB -0.121 28.673 28.738 0.093 0.000 0.899 107 Q HN 0.519 nan 8.270 nan 0.000 0.442 108 E N 0.543 120.803 120.200 0.099 0.000 2.065 108 E HA -0.251 4.091 4.350 -0.014 0.000 0.201 108 E C 1.755 178.423 176.600 0.114 0.000 1.016 108 E CA 1.499 57.953 56.400 0.089 0.000 0.818 108 E CB -0.234 29.518 29.700 0.086 0.000 0.749 108 E HN 0.309 nan 8.360 nan 0.000 0.453 109 Y N 0.453 120.775 120.300 0.038 0.000 2.421 109 Y HA -0.113 4.427 4.550 -0.017 0.000 0.292 109 Y C 2.025 177.982 175.900 0.095 0.000 1.136 109 Y CA 1.024 59.154 58.100 0.051 0.000 1.255 109 Y CB -0.073 38.407 38.460 0.033 0.000 0.991 109 Y HN 0.008 nan 8.280 nan 0.000 0.552 110 A N -0.507 122.402 122.820 0.149 0.000 2.016 110 A HA -0.121 4.190 4.320 -0.014 0.000 0.217 110 A C 2.002 179.609 177.584 0.039 0.000 1.162 110 A CA 1.471 53.599 52.037 0.152 0.000 0.662 110 A CB -0.318 18.783 19.000 0.169 0.000 0.812 110 A HN 0.602 nan 8.150 nan 0.000 0.450 111 Q N -0.619 119.179 119.800 -0.004 0.000 2.165 111 Q HA 0.066 4.397 4.340 -0.014 0.000 0.197 111 Q C 1.652 177.588 176.000 -0.107 0.000 0.952 111 Q CA 0.770 56.546 55.803 -0.045 0.000 0.848 111 Q CB -0.069 28.661 28.738 -0.013 0.000 0.931 111 Q HN 0.476 nan 8.270 nan 0.000 0.470 112 K N -0.121 120.208 120.400 -0.118 0.000 2.589 112 K HA -0.063 4.248 4.320 -0.014 0.000 0.195 112 K C 0.963 177.403 176.600 -0.268 0.000 1.040 112 K CA 0.700 56.892 56.287 -0.158 0.000 0.950 112 K CB 0.266 32.695 32.500 -0.118 0.000 0.781 112 K HN 0.219 nan 8.250 nan 0.000 0.486 113 M N -1.537 117.863 119.600 -0.333 0.000 2.249 113 M HA 0.064 4.535 4.480 -0.014 0.000 0.318 113 M C 0.165 176.119 176.300 -0.576 0.000 0.930 113 M CA 0.309 55.356 55.300 -0.421 0.000 1.080 113 M CB 0.338 32.681 32.600 -0.430 0.000 1.797 113 M HN 0.047 nan 8.290 nan 0.000 0.619 114 N N -0.480 117.968 118.700 -0.420 0.000 2.993 114 N HA -0.157 4.575 4.740 -0.014 0.000 0.207 114 N C -0.669 174.634 175.510 -0.344 0.000 0.916 114 N CA 0.571 53.396 53.050 -0.375 0.000 1.033 114 N CB -1.162 37.095 38.487 -0.384 0.000 1.028 114 N HN 0.332 nan 8.380 nan 0.000 0.565 115 Y N -0.117 120.157 120.300 -0.042 0.000 2.314 115 Y HA 0.584 5.131 4.550 -0.004 0.000 0.359 115 Y C 1.579 177.478 175.900 -0.002 0.000 1.360 115 Y CA -0.065 58.026 58.100 -0.014 0.000 1.697 115 Y CB 0.474 38.936 38.460 0.003 0.000 1.630 115 Y HN 0.109 nan 8.280 nan 0.000 0.583 116 A N 0.826 123.778 122.820 0.219 0.000 2.827 116 A HA 0.505 4.816 4.320 -0.014 0.000 0.300 116 A C -0.257 177.384 177.584 0.095 0.000 1.237 116 A CA -0.162 51.945 52.037 0.116 0.000 0.964 116 A CB -1.128 17.928 19.000 0.094 0.000 1.143 116 A HN 0.703 nan 8.150 nan 0.000 0.554 117 I N -0.968 119.666 120.570 0.107 0.000 8.785 117 I HA -0.150 4.012 4.170 -0.014 0.000 0.126 117 I C -2.749 173.410 176.117 0.070 0.000 1.862 117 I CA -0.405 60.950 61.300 0.093 0.000 2.038 117 I CB 0.228 38.278 38.000 0.084 0.000 3.895 117 I HN 0.256 nan 8.210 nan 0.000 0.169 118 P HA 0.365 nan 4.420 nan 0.000 0.276 118 P C -1.032 176.237 177.300 -0.052 0.000 1.243 118 P CA -0.093 62.976 63.100 -0.051 0.000 0.768 118 P CB 0.470 32.099 31.700 -0.117 0.000 0.856 119 L N 4.274 125.434 121.223 -0.105 0.000 2.282 119 L HA 0.419 4.750 4.340 -0.014 0.000 0.288 119 L C -0.229 176.568 176.870 -0.122 0.000 1.033 119 L CA -0.825 54.006 54.840 -0.016 0.000 0.807 119 L CB 0.417 42.478 42.059 0.004 0.000 1.209 119 L HN 0.330 nan 8.230 nan 0.000 0.423 120 Y N 2.045 122.360 120.300 0.024 0.000 2.342 120 Y HA 0.463 5.008 4.550 -0.009 0.000 0.334 120 Y C 0.254 176.165 175.900 0.018 0.000 1.067 120 Y CA -0.284 57.829 58.100 0.022 0.000 1.128 120 Y CB 1.414 39.882 38.460 0.013 0.000 1.200 120 Y HN 0.532 nan 8.280 nan 0.000 0.464 121 Q N 1.530 121.409 119.800 0.132 0.000 2.458 121 Q HA 0.708 5.039 4.340 -0.014 0.000 0.282 121 Q C -1.638 174.419 176.000 0.095 0.000 1.106 121 Q CA -0.750 55.108 55.803 0.091 0.000 0.814 121 Q CB 2.733 31.501 28.738 0.050 0.000 1.425 121 Q HN 0.833 nan 8.270 nan 0.000 0.437 122 C N 1.095 120.442 119.300 0.079 0.000 2.698 122 C HA 0.625 5.076 4.460 -0.014 0.000 0.309 122 C C -1.059 173.988 174.990 0.095 0.000 1.186 122 C CA -0.130 58.942 59.018 0.089 0.000 1.474 122 C CB 2.034 29.817 27.740 0.071 0.000 2.020 122 C HN 0.936 nan 8.230 nan 0.000 0.474 123 Q N 1.821 121.694 119.800 0.122 0.000 2.605 123 Q HA 0.609 4.940 4.340 -0.014 0.000 0.296 123 Q C -1.496 174.584 176.000 0.133 0.000 1.056 123 Q CA -0.705 55.161 55.803 0.105 0.000 0.778 123 Q CB 2.461 31.239 28.738 0.067 0.000 1.497 123 Q HN 0.655 nan 8.270 nan 0.000 0.443 124 K N 0.396 120.837 120.400 0.067 0.000 2.469 124 K HA 0.676 4.987 4.320 -0.014 0.000 0.254 124 K C -1.865 174.712 176.600 -0.038 0.000 0.939 124 K CA -0.589 55.700 56.287 0.004 0.000 0.812 124 K CB 2.046 34.559 32.500 0.022 0.000 1.301 124 K HN 0.396 nan 8.250 nan 0.000 0.433 125 V N 2.964 122.821 119.914 -0.096 0.000 2.525 125 V HA 0.319 4.430 4.120 -0.014 0.000 0.299 125 V C -1.024 175.002 176.094 -0.112 0.000 1.034 125 V CA -0.696 61.556 62.300 -0.079 0.000 0.863 125 V CB 1.602 33.389 31.823 -0.061 0.000 0.999 125 V HN 0.807 nan 8.190 nan 0.000 0.423 126 E N 2.711 122.862 120.200 -0.082 0.000 2.182 126 E HA 0.414 4.755 4.350 -0.014 0.000 0.258 126 E C -0.443 176.124 176.600 -0.056 0.000 0.879 126 E CA -0.428 55.922 56.400 -0.083 0.000 0.754 126 E CB 1.515 31.173 29.700 -0.070 0.000 1.162 126 E HN 0.713 nan 8.360 nan 0.000 0.419 127 T N 3.636 118.157 114.554 -0.056 0.000 2.903 127 T HA 0.020 4.361 4.350 -0.014 0.000 0.314 127 T C 1.687 176.368 174.700 -0.031 0.000 1.078 127 T CA -0.096 61.980 62.100 -0.039 0.000 1.114 127 T CB 0.607 69.452 68.868 -0.039 0.000 0.987 127 T HN 0.533 nan 8.240 nan 0.000 0.548 128 L N 1.124 122.333 121.223 -0.023 0.000 2.129 128 L HA 0.008 4.340 4.340 -0.014 0.000 0.212 128 L C 1.658 178.518 176.870 -0.017 0.000 1.087 128 L CA 1.296 56.126 54.840 -0.018 0.000 0.757 128 L CB -0.152 41.899 42.059 -0.014 0.000 0.896 128 L HN 0.814 nan 8.230 nan 0.000 0.434 129 G N -1.797 106.992 108.800 -0.019 0.000 3.764 129 G HA2 0.491 4.443 3.960 -0.014 0.000 0.333 129 G HA3 0.491 4.443 3.960 -0.014 0.000 0.333 129 G C 0.290 175.179 174.900 -0.020 0.000 1.551 129 G CA -0.262 44.829 45.100 -0.017 0.000 0.995 129 G HN 0.151 nan 8.290 nan 0.000 0.485 130 R N -0.761 119.726 120.500 -0.022 0.000 1.821 130 R HA -0.180 4.152 4.340 -0.014 0.000 0.188 130 R C 0.248 176.526 176.300 -0.037 0.000 0.777 130 R CA 0.794 56.880 56.100 -0.023 0.000 1.785 130 R CB -1.191 29.098 30.300 -0.019 0.000 1.001 130 R HN 0.378 nan 8.270 nan 0.000 0.594 131 V N 2.456 122.342 119.914 -0.047 0.000 2.546 131 V HA 0.400 4.512 4.120 -0.014 0.000 0.284 131 V C 0.338 176.365 176.094 -0.111 0.000 1.050 131 V CA 0.350 62.610 62.300 -0.068 0.000 0.981 131 V CB 1.585 33.373 31.823 -0.060 0.000 0.990 131 V HN 0.191 nan 8.190 nan 0.000 0.474 132 T N 5.287 119.742 114.554 -0.165 0.000 2.840 132 T HA 0.448 4.789 4.350 -0.014 0.000 0.287 132 T C -0.671 173.750 174.700 -0.465 0.000 0.991 132 T CA -0.411 61.501 62.100 -0.313 0.000 0.964 132 T CB 1.269 69.938 68.868 -0.332 0.000 0.954 132 T HN 0.740 nan 8.240 nan 0.000 0.438 133 Q N 2.825 122.346 119.800 -0.466 0.000 2.310 133 Q HA 0.538 4.870 4.340 -0.014 0.000 0.270 133 Q C -1.525 174.246 176.000 -0.382 0.000 1.025 133 Q CA -0.729 54.855 55.803 -0.365 0.000 0.772 133 Q CB 1.004 29.650 28.738 -0.153 0.000 1.253 133 Q HN 0.581 nan 8.270 nan 0.000 0.450 134 F N 1.486 121.442 119.950 0.010 0.000 2.411 134 F HA 0.389 4.902 4.527 -0.023 0.000 0.350 134 F C 0.421 176.231 175.800 0.017 0.000 1.114 134 F CA -0.524 57.484 58.000 0.014 0.000 1.135 134 F CB 1.655 40.664 39.000 0.015 0.000 1.120 134 F HN 0.235 nan 8.300 nan 0.000 0.495 135 T N 2.860 117.520 114.554 0.176 0.000 2.794 135 T HA 0.457 4.798 4.350 -0.014 0.000 0.280 135 T C -0.565 174.208 174.700 0.122 0.000 0.987 135 T CA -0.469 61.703 62.100 0.120 0.000 0.993 135 T CB 0.883 69.792 68.868 0.070 0.000 0.939 135 T HN 0.620 nan 8.240 nan 0.000 0.449 136 C N 2.325 121.689 119.300 0.108 0.000 2.470 136 C HA 0.864 5.316 4.460 -0.014 0.000 0.341 136 C C 0.574 175.617 174.990 0.088 0.000 1.190 136 C CA -0.444 58.636 59.018 0.104 0.000 1.904 136 C CB 1.671 29.476 27.740 0.109 0.000 2.354 136 C HN 0.890 nan 8.230 nan 0.000 0.509 137 T N 1.260 115.865 114.554 0.084 0.000 2.900 137 T HA 0.611 4.953 4.350 -0.014 0.000 0.295 137 T C -1.243 173.455 174.700 -0.004 0.000 1.044 137 T CA -0.306 61.821 62.100 0.046 0.000 0.995 137 T CB 1.631 70.514 68.868 0.025 0.000 1.072 137 T HN 0.419 nan 8.240 nan 0.000 0.473 138 V N 2.648 122.541 119.914 -0.035 0.000 2.443 138 V HA 0.452 4.563 4.120 -0.014 0.000 0.293 138 V C -0.266 175.812 176.094 -0.026 0.000 1.021 138 V CA -0.725 61.465 62.300 -0.184 0.000 0.848 138 V CB 1.669 33.338 31.823 -0.257 0.000 0.998 138 V HN 0.866 nan 8.190 nan 0.000 0.424 139 E N 5.375 125.509 120.200 -0.110 0.000 2.113 139 E HA 0.676 5.018 4.350 -0.014 0.000 0.273 139 E C -1.466 175.105 176.600 -0.049 0.000 0.924 139 E CA -0.485 55.871 56.400 -0.072 0.000 0.764 139 E CB 1.236 30.883 29.700 -0.089 0.000 1.104 139 E HN 0.655 nan 8.360 nan 0.000 0.406 140 I N 3.822 124.404 120.570 0.021 0.000 2.534 140 I HA 0.418 4.580 4.170 -0.014 0.000 0.288 140 I C 0.803 176.786 176.117 -0.224 0.000 1.077 140 I CA -0.388 60.897 61.300 -0.024 0.000 1.051 140 I CB 1.987 40.043 38.000 0.093 0.000 1.234 140 I HN 0.857 nan 8.210 nan 0.000 0.425 141 G N 4.328 112.827 108.800 -0.501 0.000 3.079 141 G HA2 -0.138 3.814 3.960 -0.014 0.000 0.214 141 G HA3 -0.138 3.814 3.960 -0.014 0.000 0.214 141 G C 0.792 175.447 174.900 -0.408 0.000 1.335 141 G CA 0.125 44.597 45.100 -1.046 0.000 0.822 141 G HN 1.569 nan 8.290 nan 0.000 0.545 142 G N -0.548 108.091 108.800 -0.267 0.000 4.541 142 G HA2 0.331 4.283 3.960 -0.014 0.000 0.221 142 G HA3 0.331 4.283 3.960 -0.014 0.000 0.221 142 G C -0.166 174.621 174.900 -0.189 0.000 0.774 142 G CA 0.175 45.180 45.100 -0.159 0.000 1.044 142 G HN 1.043 nan 8.290 nan 0.000 0.768 143 I N 1.793 122.198 120.570 -0.275 0.000 2.418 143 I HA 0.357 4.518 4.170 -0.014 0.000 0.287 143 I C -0.313 175.471 176.117 -0.555 0.000 1.008 143 I CA -0.802 60.242 61.300 -0.427 0.000 1.104 143 I CB 1.928 39.594 38.000 -0.557 0.000 1.264 143 I HN -0.128 nan 8.210 nan 0.000 0.438 144 K N 6.521 126.667 120.400 -0.423 0.000 2.258 144 K HA 0.412 4.724 4.320 -0.014 0.000 0.284 144 K C -1.387 174.966 176.600 -0.413 0.000 1.051 144 K CA -0.470 55.626 56.287 -0.319 0.000 0.923 144 K CB 0.925 33.330 32.500 -0.158 0.000 1.046 144 K HN 0.351 nan 8.250 nan 0.000 0.474 145 Y N 0.768 121.023 120.300 -0.076 0.000 2.330 145 Y HA 0.194 4.742 4.550 -0.003 0.000 0.336 145 Y C 0.523 176.398 175.900 -0.043 0.000 1.036 145 Y CA -0.620 57.445 58.100 -0.059 0.000 1.125 145 Y CB 1.699 40.116 38.460 -0.071 0.000 1.194 145 Y HN 0.403 nan 8.280 nan 0.000 0.469 146 T N 2.768 117.382 114.554 0.100 0.000 2.779 146 T HA 0.467 4.808 4.350 -0.014 0.000 0.280 146 T C 0.490 175.228 174.700 0.063 0.000 0.987 146 T CA -0.846 61.291 62.100 0.062 0.000 0.966 146 T CB 1.123 70.009 68.868 0.030 0.000 0.933 146 T HN 0.914 nan 8.240 nan 0.000 0.442 147 G N 1.595 110.433 108.800 0.063 0.000 2.569 147 G HA2 0.528 4.479 3.960 -0.014 0.000 0.249 147 G HA3 0.528 4.479 3.960 -0.014 0.000 0.249 147 G C 0.281 175.211 174.900 0.050 0.000 1.216 147 G CA -0.644 44.490 45.100 0.057 0.000 0.845 147 G HN 1.001 nan 8.290 nan 0.000 0.568 148 A N 0.004 122.850 122.820 0.043 0.000 2.448 148 A HA 0.552 4.864 4.320 -0.014 0.000 0.239 148 A C 0.974 178.586 177.584 0.048 0.000 1.080 148 A CA 0.492 52.551 52.037 0.038 0.000 0.779 148 A CB -0.000 19.019 19.000 0.031 0.000 1.026 148 A HN 1.854 nan 8.150 nan 0.000 0.499 149 A N 1.180 124.023 122.820 0.038 0.000 2.366 149 A HA 0.633 4.945 4.320 -0.014 0.000 0.272 149 A C 0.572 178.182 177.584 0.044 0.000 1.135 149 A CA 0.449 52.511 52.037 0.041 0.000 0.804 149 A CB -0.178 18.832 19.000 0.018 0.000 1.064 149 A HN 1.925 nan 8.150 nan 0.000 0.499 150 T N -0.391 114.207 114.554 0.072 0.000 2.816 150 T HA 0.592 4.934 4.350 -0.014 0.000 0.299 150 T C -0.556 174.212 174.700 0.114 0.000 1.230 150 T CA -0.840 61.309 62.100 0.080 0.000 1.007 150 T CB 1.318 70.240 68.868 0.090 0.000 1.289 150 T HN 0.663 nan 8.240 nan 0.000 0.508 151 R N 1.244 121.806 120.500 0.103 0.000 2.471 151 R HA 0.555 4.887 4.340 -0.014 0.000 0.292 151 R C -1.025 175.421 176.300 0.242 0.000 1.192 151 R CA -0.002 56.182 56.100 0.140 0.000 1.257 151 R CB -0.307 30.017 30.300 0.039 0.000 1.130 151 R HN 1.041 nan 8.270 nan 0.000 0.558 152 T N 0.849 115.653 114.554 0.416 0.000 3.323 152 T HA -0.025 4.317 4.350 -0.014 0.000 0.434 152 T C -0.003 174.728 174.700 0.052 0.000 1.508 152 T CA -0.689 61.534 62.100 0.204 0.000 1.042 152 T CB 0.654 69.575 68.868 0.089 0.000 1.565 152 T HN 0.626 nan 8.240 nan 0.000 0.447 153 K N 2.266 122.508 120.400 -0.265 0.000 2.097 153 K HA 0.035 4.347 4.320 -0.014 0.000 0.205 153 K C 2.041 178.569 176.600 -0.119 0.000 1.050 153 K CA 1.252 57.350 56.287 -0.314 0.000 0.938 153 K CB -0.048 32.160 32.500 -0.487 0.000 0.718 153 K HN 0.567 nan 8.250 nan 0.000 0.442 154 K N 0.858 121.204 120.400 -0.090 0.000 1.977 154 K HA -0.195 4.116 4.320 -0.014 0.000 0.218 154 K C 1.689 178.281 176.600 -0.013 0.000 1.051 154 K CA 1.997 58.254 56.287 -0.049 0.000 0.953 154 K CB -0.254 32.220 32.500 -0.042 0.000 0.727 154 K HN 0.121 nan 8.250 nan 0.000 0.445 155 D N -0.081 120.323 120.400 0.006 0.000 2.723 155 D HA -0.294 4.338 4.640 -0.014 0.000 0.208 155 D C 1.698 178.020 176.300 0.037 0.000 1.050 155 D CA 2.296 56.312 54.000 0.028 0.000 0.893 155 D CB -0.505 40.324 40.800 0.049 0.000 1.062 155 D HN 0.352 nan 8.370 nan 0.000 0.478 156 A N 0.415 123.270 122.820 0.058 0.000 1.933 156 A HA -0.196 4.116 4.320 -0.014 0.000 0.218 156 A C 2.121 179.742 177.584 0.062 0.000 1.175 156 A CA 1.878 53.958 52.037 0.072 0.000 0.628 156 A CB -0.549 18.522 19.000 0.118 0.000 0.814 156 A HN 0.354 nan 8.150 nan 0.000 0.444 157 E N -0.446 119.778 120.200 0.040 0.000 2.130 157 E HA -0.193 4.149 4.350 -0.014 0.000 0.196 157 E C 1.799 178.441 176.600 0.070 0.000 0.998 157 E CA 1.439 57.872 56.400 0.055 0.000 0.806 157 E CB -0.233 29.465 29.700 -0.003 0.000 0.738 157 E HN 0.747 nan 8.360 nan 0.000 0.459 158 I N -0.232 120.361 120.570 0.039 0.000 2.339 158 I HA -0.201 3.961 4.170 -0.014 0.000 0.245 158 I C 2.621 178.756 176.117 0.030 0.000 1.096 158 I CA 0.444 61.763 61.300 0.031 0.000 1.408 158 I CB -0.311 37.697 38.000 0.013 0.000 1.092 158 I HN 0.049 nan 8.210 nan 0.000 0.423 159 S N 1.061 116.779 115.700 0.031 0.000 2.372 159 S HA -0.305 4.157 4.470 -0.014 0.000 0.227 159 S C 2.247 176.865 174.600 0.030 0.000 1.044 159 S CA 1.878 60.095 58.200 0.027 0.000 1.050 159 S CB -0.327 62.894 63.200 0.035 0.000 0.901 159 S HN 0.474 nan 8.310 nan 0.000 0.447 160 A N 0.855 123.706 122.820 0.051 0.000 1.873 160 A HA 0.033 4.344 4.320 -0.014 0.000 0.218 160 A C 2.440 180.042 177.584 0.030 0.000 1.193 160 A CA 2.116 54.188 52.037 0.059 0.000 0.629 160 A CB -1.820 17.233 19.000 0.089 0.000 0.826 160 A HN 0.692 nan 8.150 nan 0.000 0.447 161 G N -1.029 107.795 108.800 0.040 0.000 2.421 161 G HA2 -0.241 3.710 3.960 -0.014 0.000 0.216 161 G HA3 -0.241 3.710 3.960 -0.014 0.000 0.216 161 G C 1.732 176.596 174.900 -0.060 0.000 1.171 161 G CA 0.881 45.981 45.100 -0.001 0.000 0.775 161 G HN 0.538 nan 8.290 nan 0.000 0.543 162 R N -0.178 120.303 120.500 -0.033 0.000 2.159 162 R HA -0.083 4.249 4.340 -0.014 0.000 0.237 162 R C 2.761 179.018 176.300 -0.072 0.000 1.131 162 R CA 1.665 57.735 56.100 -0.049 0.000 0.982 162 R CB -0.392 29.894 30.300 -0.023 0.000 0.868 162 R HN 0.368 nan 8.270 nan 0.000 0.453 163 T N 0.364 114.882 114.554 -0.059 0.000 2.770 163 T HA -0.077 4.264 4.350 -0.014 0.000 0.263 163 T C 1.933 176.515 174.700 -0.196 0.000 1.039 163 T CA 1.208 63.275 62.100 -0.055 0.000 1.142 163 T CB -0.225 68.660 68.868 0.029 0.000 0.868 163 T HN 0.342 nan 8.240 nan 0.000 0.435 164 A N 1.433 124.048 122.820 -0.341 0.000 1.883 164 A HA -0.035 4.276 4.320 -0.014 0.000 0.217 164 A C 2.301 179.538 177.584 -0.578 0.000 1.186 164 A CA 1.400 52.968 52.037 -0.781 0.000 0.624 164 A CB -0.944 17.678 19.000 -0.630 0.000 0.822 164 A HN 0.472 nan 8.150 nan 0.000 0.444 165 L N -0.877 120.141 121.223 -0.341 0.000 2.156 165 L HA -0.068 4.264 4.340 -0.014 0.000 0.208 165 L C 2.367 179.087 176.870 -0.251 0.000 1.095 165 L CA 0.663 55.327 54.840 -0.293 0.000 0.770 165 L CB -0.327 41.624 42.059 -0.179 0.000 0.914 165 L HN 0.346 nan 8.230 nan 0.000 0.439 166 L N -0.917 120.193 121.223 -0.189 0.000 2.270 166 L HA -0.025 4.306 4.340 -0.014 0.000 0.210 166 L C 2.768 179.571 176.870 -0.112 0.000 1.104 166 L CA 0.622 55.389 54.840 -0.122 0.000 0.804 166 L CB -0.587 41.426 42.059 -0.077 0.000 0.937 166 L HN 0.203 nan 8.230 nan 0.000 0.450 167 A N 0.811 123.548 122.820 -0.138 0.000 1.855 167 A HA -0.159 4.153 4.320 -0.014 0.000 0.215 167 A C 2.185 179.706 177.584 -0.105 0.000 1.191 167 A CA 1.222 53.216 52.037 -0.072 0.000 0.613 167 A CB -0.576 18.420 19.000 -0.008 0.000 0.829 167 A HN 0.232 nan 8.150 nan 0.000 0.442 168 I N -0.277 120.143 120.570 -0.250 0.000 2.087 168 I HA -0.432 3.730 4.170 -0.014 0.000 0.240 168 I C 2.851 178.844 176.117 -0.207 0.000 1.054 168 I CA 2.119 63.199 61.300 -0.366 0.000 1.311 168 I CB -0.542 36.949 38.000 -0.848 0.000 1.024 168 I HN 0.459 nan 8.210 nan 0.000 0.402 169 Q N 0.337 120.025 119.800 -0.186 0.000 2.118 169 Q HA -0.213 4.118 4.340 -0.014 0.000 0.211 169 Q C 1.231 177.210 176.000 -0.035 0.000 0.998 169 Q CA 1.987 57.736 55.803 -0.091 0.000 0.872 169 Q CB -0.296 28.394 28.738 -0.079 0.000 0.925 169 Q HN 0.668 nan 8.270 nan 0.000 0.414 170 S N 0.000 115.682 115.700 -0.030 0.000 2.498 170 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 170 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 170 S CB 0.000 63.200 63.200 0.000 0.000 0.593 170 S HN 0.000 nan 8.310 nan 0.000 0.517