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 2oki_1_B DATA FIRST_RESID 96 DATA SEQUENCE LPHRYPFLLV DKVIXXXPNK TIIGLKQVST NEPFFNGXXX XXQIMPGVLQ DATA SEQUENCE IEALAQLAGI LCLKSXXXXX XNLFLFAGVD GVRWKKPVLP GDTLTMQANL DATA SEQUENCE ISFKSSLGIA KLSGVGYVNG KVVINISEMT FA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 96 L C 0.000 177.006 176.870 0.227 0.000 1.165 96 L CA 0.000 54.895 54.840 0.092 0.000 0.813 96 L CB 0.000 42.075 42.059 0.027 0.000 0.961 97 P HA 0.441 nan 4.420 nan 0.000 0.276 97 P C -1.244 176.234 177.300 0.297 0.000 1.253 97 P CA 0.377 63.597 63.100 0.200 0.000 0.766 97 P CB 0.393 32.161 31.700 0.115 0.000 0.845 98 H N 1.763 120.864 119.070 0.052 0.000 2.877 98 H HA 0.369 4.933 4.556 0.014 0.000 0.347 98 H C 0.207 175.574 175.328 0.066 0.000 1.042 98 H CA -0.923 55.171 56.048 0.075 0.000 1.276 98 H CB 1.444 31.262 29.762 0.092 0.000 1.681 98 H HN 0.249 nan 8.280 nan 0.000 0.521 99 R N 1.101 121.679 120.500 0.132 0.000 2.275 99 R HA -0.019 4.328 4.340 0.013 0.000 0.199 99 R C -0.267 176.089 176.300 0.093 0.000 0.989 99 R CA 0.103 56.239 56.100 0.060 0.000 1.016 99 R CB 0.078 30.430 30.300 0.087 0.000 0.918 99 R HN 0.415 nan 8.270 nan 0.000 0.473 100 Y N 3.953 124.296 120.300 0.071 0.000 2.304 100 Y HA 0.116 4.675 4.550 0.015 0.000 0.328 100 Y C -1.363 174.570 175.900 0.054 0.000 1.123 100 Y CA -2.775 55.373 58.100 0.080 0.000 1.218 100 Y CB 1.065 39.604 38.460 0.132 0.000 1.207 100 Y HN -0.147 nan 8.280 nan 0.000 0.495 101 P HA -0.197 nan 4.420 nan 0.000 0.214 101 P C -0.449 176.505 177.300 -0.576 0.000 1.163 101 P CA 1.538 64.207 63.100 -0.719 0.000 0.889 101 P CB 0.071 31.087 31.700 -1.139 0.000 0.790 102 F N -0.605 119.286 119.950 -0.098 0.000 2.422 102 F HA 0.411 4.946 4.527 0.012 0.000 0.333 102 F C 0.812 176.743 175.800 0.218 0.000 1.095 102 F CA -1.629 56.436 58.000 0.109 0.000 1.038 102 F CB 0.181 39.235 39.000 0.090 0.000 1.156 102 F HN -0.242 nan 8.300 nan 0.000 0.483 103 L N 3.429 124.797 121.223 0.242 0.000 2.380 103 L HA 0.284 4.632 4.340 0.013 0.000 0.273 103 L C -0.163 176.790 176.870 0.138 0.000 1.138 103 L CA 0.341 55.198 54.840 0.027 0.000 0.832 103 L CB 0.424 42.436 42.059 -0.079 0.000 1.124 103 L HN 0.712 nan 8.230 nan 0.000 0.454 104 L N 5.748 127.027 121.223 0.093 0.000 2.872 104 L HA 0.299 4.647 4.340 0.013 0.000 0.245 104 L C -0.706 176.189 176.870 0.042 0.000 1.211 104 L CA -0.258 54.641 54.840 0.098 0.000 1.013 104 L CB 0.312 42.420 42.059 0.083 0.000 1.326 104 L HN 0.370 nan 8.230 nan 0.000 0.525 105 V N -0.911 119.012 119.914 0.015 0.000 2.376 105 V HA 0.202 4.330 4.120 0.013 0.000 0.287 105 V C 0.355 176.453 176.094 0.006 0.000 1.015 105 V CA -0.607 61.694 62.300 0.003 0.000 0.834 105 V CB 1.617 33.428 31.823 -0.020 0.000 1.001 105 V HN 0.093 nan 8.190 nan 0.000 0.428 106 D N 3.409 123.817 120.400 0.012 0.000 2.117 106 D HA -0.052 4.596 4.640 0.013 0.000 0.197 106 D C 0.750 177.052 176.300 0.003 0.000 0.987 106 D CA 1.476 55.481 54.000 0.010 0.000 0.829 106 D CB 0.381 41.187 40.800 0.010 0.000 0.961 106 D HN 0.778 nan 8.370 nan 0.000 0.460 107 K N -1.648 118.753 120.400 0.002 0.000 2.610 107 K HA 0.420 4.748 4.320 0.013 0.000 0.278 107 K C -1.519 175.079 176.600 -0.004 0.000 0.964 107 K CA -0.792 55.494 56.287 -0.002 0.000 0.859 107 K CB 1.592 34.092 32.500 -0.000 0.000 1.434 107 K HN -0.288 nan 8.250 nan 0.000 0.410 108 V N 3.558 123.466 119.914 -0.009 0.000 2.383 108 V HA 0.384 4.512 4.120 0.013 0.000 0.275 108 V C 0.542 176.632 176.094 -0.007 0.000 1.036 108 V CA -0.580 61.714 62.300 -0.010 0.000 0.889 108 V CB 0.407 32.218 31.823 -0.019 0.000 0.985 108 V HN 0.744 nan 8.190 nan 0.000 0.459 114 N N -1.238 117.429 118.700 -0.056 0.000 2.639 114 N HA -0.129 4.619 4.740 0.013 0.000 0.247 114 N C 0.690 176.182 175.510 -0.031 0.000 1.113 114 N CA 3.685 56.706 53.050 -0.048 0.000 0.740 114 N CB -1.929 36.550 38.487 -0.014 0.000 1.032 114 N HN 0.920 nan 8.380 nan 0.000 0.547 115 K N -2.601 117.777 120.400 -0.037 0.000 2.868 115 K HA 0.667 4.995 4.320 0.013 0.000 0.197 115 K C 0.939 177.523 176.600 -0.027 0.000 1.543 115 K CA 1.589 57.862 56.287 -0.023 0.000 1.212 115 K CB 0.323 32.816 32.500 -0.012 0.000 1.840 115 K HN 1.370 nan 8.250 nan 0.000 0.571 116 T N -0.556 113.979 114.554 -0.031 0.000 2.830 116 T HA 0.624 4.982 4.350 0.013 0.000 0.322 116 T C -2.032 172.649 174.700 -0.031 0.000 1.501 116 T CA -0.042 62.041 62.100 -0.027 0.000 1.036 116 T CB 1.083 69.946 68.868 -0.009 0.000 1.379 116 T HN 0.589 nan 8.240 nan 0.000 0.493 117 I N 3.274 123.826 120.570 -0.031 0.000 2.865 117 I HA 0.727 4.905 4.170 0.013 0.000 0.302 117 I C -1.626 174.484 176.117 -0.011 0.000 1.140 117 I CA -1.264 60.018 61.300 -0.030 0.000 1.021 117 I CB 1.669 39.637 38.000 -0.052 0.000 1.233 117 I HN 0.667 nan 8.210 nan 0.000 0.427 118 I N 5.081 125.648 120.570 -0.004 0.000 2.686 118 I HA 0.700 4.877 4.170 0.013 0.000 0.295 118 I C -0.245 175.876 176.117 0.007 0.000 1.114 118 I CA -0.496 60.812 61.300 0.014 0.000 1.038 118 I CB 2.135 40.151 38.000 0.027 0.000 1.238 118 I HN 0.693 nan 8.210 nan 0.000 0.420 119 G N 5.277 114.086 108.800 0.015 0.000 2.684 119 G HA2 0.780 4.748 3.960 0.013 0.000 0.290 119 G HA3 0.780 4.748 3.960 0.013 0.000 0.290 119 G C -1.702 173.212 174.900 0.022 0.000 1.425 119 G CA -0.580 44.526 45.100 0.010 0.000 0.822 119 G HN 0.405 nan 8.290 nan 0.000 0.482 120 L N -0.346 120.888 121.223 0.018 0.000 2.301 120 L HA 0.806 5.154 4.340 0.013 0.000 0.264 120 L C -0.345 176.539 176.870 0.024 0.000 1.016 120 L CA -1.060 53.795 54.840 0.026 0.000 0.821 120 L CB 2.695 44.769 42.059 0.024 0.000 1.346 120 L HN 0.559 nan 8.230 nan 0.000 0.429 121 K N 1.836 122.255 120.400 0.031 0.000 2.651 121 K HA 0.281 4.608 4.320 0.013 0.000 0.259 121 K C -1.574 175.049 176.600 0.037 0.000 1.017 121 K CA -0.498 55.810 56.287 0.034 0.000 0.897 121 K CB 1.635 34.160 32.500 0.043 0.000 1.262 121 K HN 0.617 nan 8.250 nan 0.000 0.460 122 Q N 2.775 122.591 119.800 0.026 0.000 2.279 122 Q HA 0.269 4.617 4.340 0.013 0.000 0.256 122 Q C -0.185 175.827 176.000 0.021 0.000 0.937 122 Q CA -0.704 55.112 55.803 0.023 0.000 0.933 122 Q CB 1.952 30.696 28.738 0.010 0.000 1.189 122 Q HN 0.356 nan 8.270 nan 0.000 0.417 123 V N 1.988 121.923 119.914 0.035 0.000 2.904 123 V HA 0.435 4.563 4.120 0.013 0.000 0.305 123 V C 0.329 176.418 176.094 -0.008 0.000 1.067 123 V CA -0.187 62.136 62.300 0.038 0.000 1.044 123 V CB 1.418 33.296 31.823 0.091 0.000 1.050 123 V HN 1.003 nan 8.190 nan 0.000 0.475 124 S N 0.286 115.949 115.700 -0.061 0.000 2.776 124 S HA 0.347 4.824 4.470 0.013 0.000 0.292 124 S C 0.627 175.171 174.600 -0.094 0.000 1.187 124 S CA 0.054 58.212 58.200 -0.070 0.000 0.834 124 S CB 1.421 64.570 63.200 -0.085 0.000 1.199 124 S HN 0.801 nan 8.310 nan 0.000 0.514 125 T N -0.686 113.828 114.554 -0.067 0.000 3.023 125 T HA 0.043 4.401 4.350 0.013 0.000 0.266 125 T C 1.355 176.002 174.700 -0.087 0.000 1.093 125 T CA 0.768 62.843 62.100 -0.041 0.000 1.129 125 T CB -0.651 68.208 68.868 -0.015 0.000 0.899 125 T HN 0.475 nan 8.240 nan 0.000 0.491 126 N N 1.290 119.900 118.700 -0.150 0.000 2.022 126 N HA -0.086 4.662 4.740 0.013 0.000 0.195 126 N C 0.020 175.279 175.510 -0.417 0.000 1.063 126 N CA 1.045 53.971 53.050 -0.206 0.000 0.851 126 N CB -0.374 37.999 38.487 -0.189 0.000 1.050 126 N HN 0.304 nan 8.380 nan 0.000 0.425 127 E N 0.060 119.912 120.200 -0.580 0.000 2.194 127 E HA -0.172 4.186 4.350 0.013 0.000 0.206 127 E C -1.884 173.964 176.600 -1.254 0.000 1.712 127 E CA 0.131 55.871 56.400 -1.100 0.000 0.709 127 E CB -0.718 27.970 29.700 -1.685 0.000 0.986 127 E HN 0.383 nan 8.360 nan 0.000 0.310 128 P HA -0.138 nan 4.420 nan 0.000 0.236 128 P C 1.093 177.674 177.300 -1.198 0.000 1.172 128 P CA 0.668 63.187 63.100 -0.969 0.000 0.759 128 P CB -0.178 30.928 31.700 -0.989 0.000 0.843 129 F N -1.586 117.793 119.950 -0.952 0.000 2.546 129 F HA 0.055 4.590 4.527 0.014 0.000 0.298 129 F C 0.812 176.480 175.800 -0.221 0.000 1.120 129 F CA -0.484 57.203 58.000 -0.521 0.000 1.456 129 F CB -1.736 37.169 39.000 -0.159 0.000 1.088 129 F HN -0.119 nan 8.300 nan 0.000 0.572 130 F N -0.372 119.695 119.950 0.194 0.000 3.124 130 F HA 0.770 5.305 4.527 0.013 0.000 0.280 130 F C 1.232 177.070 175.800 0.062 0.000 1.519 130 F CA -0.702 57.398 58.000 0.167 0.000 0.994 130 F CB -0.452 38.639 39.000 0.152 0.000 1.823 130 F HN -0.309 nan 8.300 nan 0.000 0.390 131 N N -1.292 117.760 118.700 0.587 0.000 2.209 131 N HA 0.553 5.301 4.740 0.013 0.000 0.249 131 N C 0.406 176.065 175.510 0.249 0.000 1.146 131 N CA 0.170 53.401 53.050 0.301 0.000 0.800 131 N CB 0.560 39.161 38.487 0.190 0.000 1.521 131 N HN 1.082 nan 8.380 nan 0.000 0.498 139 I N 1.632 122.292 120.570 0.151 0.000 3.042 139 I HA 0.481 4.659 4.170 0.013 0.000 0.310 139 I C -0.405 175.816 176.117 0.174 0.000 1.117 139 I CA -1.141 60.237 61.300 0.130 0.000 1.003 139 I CB 2.127 40.149 38.000 0.037 0.000 1.228 139 I HN 0.860 nan 8.210 nan 0.000 0.443 140 M N 5.151 124.809 119.600 0.096 0.000 2.135 140 M HA 0.423 4.911 4.480 0.013 0.000 0.345 140 M C -2.389 173.772 176.300 -0.232 0.000 1.340 140 M CA -1.298 53.946 55.300 -0.094 0.000 1.162 140 M CB 0.537 33.109 32.600 -0.046 0.000 1.570 140 M HN 0.214 nan 8.290 nan 0.000 0.454 141 P HA -0.022 nan 4.420 nan 0.000 0.264 141 P C 0.644 177.682 177.300 -0.438 0.000 1.179 141 P CA 0.387 63.292 63.100 -0.324 0.000 0.763 141 P CB 0.541 32.079 31.700 -0.271 0.000 0.806 142 G N 2.075 110.469 108.800 -0.677 0.000 2.442 142 G HA2 -0.242 3.726 3.960 0.013 0.000 0.219 142 G HA3 -0.242 3.726 3.960 0.013 0.000 0.219 142 G C 1.251 175.821 174.900 -0.550 0.000 1.141 142 G CA 1.054 45.479 45.100 -1.124 0.000 0.763 142 G HN 0.526 nan 8.290 nan 0.000 0.554 143 V N -1.378 118.300 119.914 -0.394 0.000 2.970 143 V HA 0.159 4.286 4.120 0.013 0.000 0.260 143 V C 2.401 178.412 176.094 -0.138 0.000 1.100 143 V CA 1.016 63.258 62.300 -0.098 0.000 1.122 143 V CB -0.340 31.438 31.823 -0.075 0.000 0.721 143 V HN 0.322 nan 8.190 nan 0.000 0.483 144 L N -0.677 120.388 121.223 -0.263 0.000 2.446 144 L HA 0.058 4.405 4.340 0.013 0.000 0.219 144 L C 2.717 179.449 176.870 -0.231 0.000 1.116 144 L CA 0.843 55.471 54.840 -0.355 0.000 0.844 144 L CB -0.261 41.485 42.059 -0.522 0.000 0.970 144 L HN 0.343 nan 8.230 nan 0.000 0.457 145 Q N 0.008 119.733 119.800 -0.125 0.000 2.096 145 Q HA -0.077 4.271 4.340 0.013 0.000 0.197 145 Q C 2.300 178.329 176.000 0.047 0.000 0.964 145 Q CA 1.098 56.892 55.803 -0.014 0.000 0.838 145 Q CB 0.159 28.943 28.738 0.077 0.000 0.906 145 Q HN 0.464 nan 8.270 nan 0.000 0.444 146 I N 0.806 121.454 120.570 0.129 0.000 2.208 146 I HA -0.286 3.891 4.170 0.013 0.000 0.245 146 I C 2.337 178.469 176.117 0.025 0.000 1.097 146 I CA 1.230 62.617 61.300 0.144 0.000 1.363 146 I CB -0.099 38.045 38.000 0.240 0.000 1.051 146 I HN 0.239 nan 8.210 nan 0.000 0.413 147 E N 1.334 121.497 120.200 -0.062 0.000 2.106 147 E HA -0.182 4.175 4.350 0.013 0.000 0.192 147 E C 2.061 178.571 176.600 -0.150 0.000 0.984 147 E CA 1.516 57.821 56.400 -0.158 0.000 0.806 147 E CB -0.089 29.409 29.700 -0.336 0.000 0.750 147 E HN 0.423 nan 8.360 nan 0.000 0.458 148 A N 0.359 123.113 122.820 -0.110 0.000 1.873 148 A HA -0.102 4.226 4.320 0.013 0.000 0.215 148 A C 2.284 179.830 177.584 -0.062 0.000 1.186 148 A CA 1.357 53.352 52.037 -0.069 0.000 0.616 148 A CB -0.740 18.234 19.000 -0.044 0.000 0.823 148 A HN 0.345 nan 8.150 nan 0.000 0.442 149 L N -0.757 120.435 121.223 -0.052 0.000 2.093 149 L HA -0.145 4.203 4.340 0.013 0.000 0.208 149 L C 2.996 179.826 176.870 -0.065 0.000 1.085 149 L CA 0.989 55.803 54.840 -0.042 0.000 0.755 149 L CB -0.351 41.698 42.059 -0.015 0.000 0.904 149 L HN 0.422 nan 8.230 nan 0.000 0.435 150 A N -0.797 121.935 122.820 -0.147 0.000 2.070 150 A HA -0.208 4.119 4.320 0.013 0.000 0.220 150 A C 2.137 179.641 177.584 -0.132 0.000 1.159 150 A CA 1.313 53.184 52.037 -0.277 0.000 0.656 150 A CB -0.293 18.064 19.000 -1.071 0.000 0.800 150 A HN 0.545 nan 8.150 nan 0.000 0.453 151 Q N -0.915 118.814 119.800 -0.117 0.000 2.302 151 Q HA 0.180 4.528 4.340 0.013 0.000 0.202 151 Q C 1.963 177.917 176.000 -0.076 0.000 0.936 151 Q CA 0.390 56.148 55.803 -0.074 0.000 0.886 151 Q CB -0.096 28.592 28.738 -0.083 0.000 0.986 151 Q HN 0.625 nan 8.270 nan 0.000 0.487 152 L N 0.562 121.739 121.223 -0.077 0.000 2.005 152 L HA -0.143 4.205 4.340 0.013 0.000 0.207 152 L C 2.400 179.201 176.870 -0.116 0.000 1.072 152 L CA 1.162 55.956 54.840 -0.078 0.000 0.744 152 L CB -0.529 41.496 42.059 -0.057 0.000 0.895 152 L HN 0.229 nan 8.230 nan 0.000 0.433 153 A N 0.089 122.827 122.820 -0.136 0.000 1.903 153 A HA -0.250 4.078 4.320 0.013 0.000 0.219 153 A C 2.252 179.595 177.584 -0.402 0.000 1.191 153 A CA 2.083 53.968 52.037 -0.253 0.000 0.638 153 A CB -1.461 17.390 19.000 -0.248 0.000 0.823 153 A HN 0.530 nan 8.150 nan 0.000 0.451 154 G N -0.494 108.079 108.800 -0.379 0.000 2.448 154 G HA2 -0.137 3.831 3.960 0.013 0.000 0.219 154 G HA3 -0.137 3.831 3.960 0.013 0.000 0.219 154 G C 1.460 176.242 174.900 -0.197 0.000 1.127 154 G CA 0.996 45.903 45.100 -0.323 0.000 0.766 154 G HN 0.522 nan 8.290 nan 0.000 0.552 155 I N -0.234 120.247 120.570 -0.148 0.000 2.394 155 I HA -0.099 4.079 4.170 0.013 0.000 0.251 155 I C 2.504 178.544 176.117 -0.129 0.000 1.136 155 I CA 0.326 61.561 61.300 -0.108 0.000 1.425 155 I CB -0.128 37.822 38.000 -0.083 0.000 1.079 155 I HN 0.178 nan 8.210 nan 0.000 0.425 156 L N 0.611 121.735 121.223 -0.166 0.000 1.982 156 L HA -0.172 4.176 4.340 0.013 0.000 0.206 156 L C 2.634 179.371 176.870 -0.221 0.000 1.078 156 L CA 1.836 56.574 54.840 -0.170 0.000 0.749 156 L CB -0.863 41.091 42.059 -0.176 0.000 0.894 156 L HN 0.236 nan 8.230 nan 0.000 0.436 157 C N -0.464 118.650 119.300 -0.310 0.000 2.382 157 C HA -0.276 4.192 4.460 0.013 0.000 0.274 157 C C 3.025 177.837 174.990 -0.297 0.000 1.180 157 C CA 1.567 60.353 59.018 -0.387 0.000 1.799 157 C CB -1.853 25.617 27.740 -0.450 0.000 2.094 157 C HN 0.659 nan 8.230 nan 0.000 0.468 158 L N -0.942 120.161 121.223 -0.200 0.000 2.376 158 L HA 0.140 4.488 4.340 0.013 0.000 0.219 158 L C 1.880 178.688 176.870 -0.103 0.000 1.133 158 L CA 1.857 56.623 54.840 -0.124 0.000 0.816 158 L CB -0.718 41.293 42.059 -0.079 0.000 0.933 158 L HN 0.345 nan 8.230 nan 0.000 0.449 159 K N 0.202 120.530 120.400 -0.120 0.000 2.726 159 K HA 0.522 4.850 4.320 0.013 0.000 0.209 159 K C -0.485 176.052 176.600 -0.105 0.000 1.082 159 K CA 0.157 56.390 56.287 -0.090 0.000 1.081 159 K CB 0.769 33.223 32.500 -0.076 0.000 0.830 159 K HN 0.548 nan 8.250 nan 0.000 0.470 168 L N 1.622 122.886 121.223 0.070 0.000 2.395 168 L HA 0.705 5.053 4.340 0.013 0.000 0.269 168 L C 0.115 177.047 176.870 0.104 0.000 1.133 168 L CA 0.396 55.281 54.840 0.076 0.000 0.812 168 L CB 0.520 42.618 42.059 0.066 0.000 1.125 168 L HN 0.202 nan 8.230 nan 0.000 0.452 169 F N 3.832 123.856 119.950 0.124 0.000 2.574 169 F HA 0.742 5.276 4.527 0.013 0.000 0.313 169 F C -1.115 174.821 175.800 0.227 0.000 1.130 169 F CA -1.390 56.722 58.000 0.187 0.000 0.936 169 F CB 1.099 40.219 39.000 0.199 0.000 1.219 169 F HN 0.524 nan 8.300 nan 0.000 0.445 170 L N 1.475 122.828 121.223 0.216 0.000 2.322 170 L HA 0.734 5.082 4.340 0.013 0.000 0.281 170 L C -0.321 176.633 176.870 0.141 0.000 1.014 170 L CA -1.100 53.844 54.840 0.174 0.000 0.815 170 L CB 1.583 43.704 42.059 0.104 0.000 1.247 170 L HN 0.830 nan 8.230 nan 0.000 0.421 171 F N 2.885 122.732 119.950 -0.173 0.000 2.518 171 F HA 0.278 4.812 4.527 0.010 0.000 0.375 171 F C 1.266 176.881 175.800 -0.307 0.000 1.097 171 F CA -0.155 57.519 58.000 -0.544 0.000 1.108 171 F CB 1.149 39.908 39.000 -0.401 0.000 1.078 171 F HN 0.925 nan 8.300 nan 0.000 0.564 172 A N 4.547 127.182 122.820 -0.308 0.000 1.924 172 A HA 0.490 4.818 4.320 0.013 0.000 0.211 172 A C 1.000 178.350 177.584 -0.389 0.000 1.198 172 A CA 0.944 52.828 52.037 -0.254 0.000 0.657 172 A CB -0.323 18.616 19.000 -0.101 0.000 0.852 172 A HN 0.824 nan 8.150 nan 0.000 0.454 173 G N -2.520 105.958 108.800 -0.537 0.000 2.606 173 G HA2 0.513 4.481 3.960 0.013 0.000 0.300 173 G HA3 0.513 4.481 3.960 0.013 0.000 0.300 173 G C -1.750 172.845 174.900 -0.507 0.000 1.360 173 G CA 0.239 45.056 45.100 -0.473 0.000 0.783 173 G HN 1.006 nan 8.290 nan 0.000 0.484 174 V N -0.143 119.593 119.914 -0.297 0.000 3.036 174 V HA 0.668 4.796 4.120 0.013 0.000 0.288 174 V C -2.276 173.762 176.094 -0.094 0.000 1.407 174 V CA -0.598 61.610 62.300 -0.153 0.000 0.983 174 V CB 2.259 34.004 31.823 -0.130 0.000 1.128 174 V HN 1.076 nan 8.190 nan 0.000 0.439 175 D N 3.136 123.504 120.400 -0.054 0.000 2.654 175 D HA 0.633 5.281 4.640 0.013 0.000 0.231 175 D C 0.113 176.374 176.300 -0.066 0.000 1.239 175 D CA 0.897 54.858 54.000 -0.065 0.000 0.790 175 D CB 2.211 42.978 40.800 -0.054 0.000 1.480 175 D HN 1.683 nan 8.370 nan 0.000 0.442 176 G N 1.030 109.773 108.800 -0.096 0.000 2.255 176 G HA2 0.012 3.980 3.960 0.013 0.000 0.239 176 G HA3 0.012 3.980 3.960 0.013 0.000 0.239 176 G C 0.005 174.805 174.900 -0.167 0.000 1.083 176 G CA 0.137 45.171 45.100 -0.109 0.000 0.826 176 G HN 1.088 nan 8.290 nan 0.000 0.493 177 V N -1.967 117.794 119.914 -0.254 0.000 2.435 177 V HA 0.985 5.113 4.120 0.013 0.000 0.290 177 V C -0.101 175.624 176.094 -0.615 0.000 1.030 177 V CA -1.404 60.636 62.300 -0.434 0.000 0.881 177 V CB 1.739 33.255 31.823 -0.511 0.000 0.983 177 V HN 0.425 nan 8.190 nan 0.000 0.445 178 R N 5.778 125.905 120.500 -0.623 0.000 2.515 178 R HA 0.526 4.873 4.340 0.013 0.000 0.291 178 R C -1.518 174.504 176.300 -0.464 0.000 1.046 178 R CA -0.476 55.323 56.100 -0.501 0.000 0.914 178 R CB 1.520 31.678 30.300 -0.236 0.000 1.191 178 R HN 0.875 nan 8.270 nan 0.000 0.435 179 W N 5.924 127.211 121.300 -0.020 0.000 2.288 179 W HA 0.299 4.971 4.660 0.019 0.000 0.325 179 W C 0.527 177.037 176.519 -0.015 0.000 1.019 179 W CA -0.804 56.527 57.345 -0.022 0.000 1.403 179 W CB 0.767 30.213 29.460 -0.022 0.000 1.226 179 W HN 0.566 nan 8.180 nan 0.000 0.391 180 K N 2.055 122.545 120.400 0.149 0.000 2.007 180 K HA -0.060 4.268 4.320 0.013 0.000 0.206 180 K C 0.681 177.343 176.600 0.103 0.000 1.047 180 K CA 0.938 57.282 56.287 0.096 0.000 0.937 180 K CB 0.523 33.056 32.500 0.055 0.000 0.718 180 K HN 0.137 nan 8.250 nan 0.000 0.438 181 K N 1.258 121.720 120.400 0.105 0.000 2.426 181 K HA 0.308 4.636 4.320 0.013 0.000 0.251 181 K C -2.883 173.760 176.600 0.072 0.000 0.941 181 K CA -2.214 54.120 56.287 0.079 0.000 0.808 181 K CB 2.089 34.626 32.500 0.063 0.000 1.265 181 K HN -0.272 nan 8.250 nan 0.000 0.432 182 P HA 0.051 nan 4.420 nan 0.000 0.272 182 P C -1.205 176.109 177.300 0.024 0.000 1.230 182 P CA -0.604 62.503 63.100 0.012 0.000 0.788 182 P CB 0.724 32.426 31.700 0.002 0.000 0.949 183 V N 3.268 123.190 119.914 0.012 0.000 2.398 183 V HA 0.319 4.447 4.120 0.013 0.000 0.286 183 V C 0.247 176.372 176.094 0.051 0.000 1.026 183 V CA -0.337 61.984 62.300 0.035 0.000 0.868 183 V CB 0.735 32.577 31.823 0.032 0.000 0.982 183 V HN 0.334 nan 8.190 nan 0.000 0.443 184 L N 5.917 127.174 121.223 0.056 0.000 2.313 184 L HA 0.602 4.950 4.340 0.013 0.000 0.268 184 L C -2.527 174.384 176.870 0.067 0.000 1.010 184 L CA -2.366 52.512 54.840 0.064 0.000 0.814 184 L CB 1.906 43.993 42.059 0.047 0.000 1.304 184 L HN 0.358 nan 8.230 nan 0.000 0.441 185 P HA 0.113 nan 4.420 nan 0.000 0.267 185 P C 0.611 177.929 177.300 0.031 0.000 1.205 185 P CA 0.704 63.832 63.100 0.047 0.000 0.765 185 P CB 0.734 32.459 31.700 0.042 0.000 0.828 186 G N 1.965 110.778 108.800 0.023 0.000 2.213 186 G HA2 -0.167 3.801 3.960 0.013 0.000 0.226 186 G HA3 -0.167 3.801 3.960 0.013 0.000 0.226 186 G C -0.172 174.743 174.900 0.025 0.000 0.992 186 G CA -0.415 44.696 45.100 0.018 0.000 0.632 186 G HN 0.489 nan 8.290 nan 0.000 0.511 187 D N 1.408 121.829 120.400 0.035 0.000 2.304 187 D HA 0.532 5.180 4.640 0.013 0.000 0.250 187 D C 0.138 176.464 176.300 0.043 0.000 1.107 187 D CA 0.506 54.531 54.000 0.041 0.000 0.885 187 D CB 1.308 42.138 40.800 0.050 0.000 1.192 187 D HN 0.040 nan 8.370 nan 0.000 0.436 188 T N 2.571 117.151 114.554 0.043 0.000 2.743 188 T HA 0.287 4.645 4.350 0.013 0.000 0.292 188 T C 0.408 175.143 174.700 0.058 0.000 0.972 188 T CA -0.546 61.581 62.100 0.044 0.000 0.967 188 T CB 0.479 69.368 68.868 0.036 0.000 0.926 188 T HN 0.126 nan 8.240 nan 0.000 0.459 189 L N 3.961 125.218 121.223 0.058 0.000 2.331 189 L HA 0.375 4.723 4.340 0.013 0.000 0.278 189 L C 0.005 176.919 176.870 0.073 0.000 1.106 189 L CA -0.146 54.733 54.840 0.064 0.000 0.824 189 L CB 0.796 42.885 42.059 0.050 0.000 1.142 189 L HN 0.597 nan 8.230 nan 0.000 0.443 190 T N 5.899 120.520 114.554 0.110 0.000 2.770 190 T HA 0.537 4.895 4.350 0.013 0.000 0.283 190 T C -0.259 174.517 174.700 0.127 0.000 0.988 190 T CA -0.393 61.793 62.100 0.143 0.000 0.957 190 T CB 1.117 70.120 68.868 0.225 0.000 0.930 190 T HN 0.465 nan 8.240 nan 0.000 0.443 191 M N 2.982 122.627 119.600 0.075 0.000 2.465 191 M HA 0.501 4.989 4.480 0.013 0.000 0.316 191 M C -0.473 175.848 176.300 0.036 0.000 1.121 191 M CA -0.775 54.540 55.300 0.025 0.000 0.934 191 M CB 2.528 35.127 32.600 -0.002 0.000 1.692 191 M HN 0.507 nan 8.290 nan 0.000 0.444 192 Q N 1.756 121.564 119.800 0.013 0.000 2.305 192 Q HA 0.822 5.170 4.340 0.013 0.000 0.271 192 Q C -2.039 173.956 176.000 -0.009 0.000 1.046 192 Q CA -0.583 55.234 55.803 0.023 0.000 0.798 192 Q CB 2.450 31.235 28.738 0.079 0.000 1.286 192 Q HN 0.854 nan 8.270 nan 0.000 0.435 193 A N 3.930 126.741 122.820 -0.015 0.000 2.356 193 A HA 0.686 5.013 4.320 0.013 0.000 0.310 193 A C -1.412 176.156 177.584 -0.027 0.000 1.075 193 A CA -0.838 51.184 52.037 -0.026 0.000 0.746 193 A CB 1.152 20.122 19.000 -0.048 0.000 1.221 193 A HN 0.804 nan 8.150 nan 0.000 0.443 194 N N 2.232 120.921 118.700 -0.017 0.000 2.362 194 N HA 0.289 5.036 4.740 0.013 0.000 0.298 194 N C -1.018 174.480 175.510 -0.020 0.000 1.048 194 N CA -0.618 52.423 53.050 -0.015 0.000 0.858 194 N CB 2.285 40.772 38.487 0.001 0.000 1.218 194 N HN 0.575 nan 8.380 nan 0.000 0.488 195 L N 3.005 124.210 121.223 -0.030 0.000 2.367 195 L HA 0.275 4.623 4.340 0.013 0.000 0.275 195 L C 0.727 177.600 176.870 0.005 0.000 1.129 195 L CA 0.332 55.154 54.840 -0.029 0.000 0.839 195 L CB 0.364 42.394 42.059 -0.048 0.000 1.133 195 L HN 0.644 nan 8.230 nan 0.000 0.453 196 I N 2.660 123.245 120.570 0.025 0.000 3.136 196 I HA 0.050 4.227 4.170 0.013 0.000 0.262 196 I C 0.436 176.587 176.117 0.056 0.000 1.132 196 I CA 0.393 61.717 61.300 0.039 0.000 1.450 196 I CB 0.393 38.420 38.000 0.044 0.000 1.315 196 I HN 0.739 nan 8.210 nan 0.000 0.460 197 S N -0.202 115.548 115.700 0.084 0.000 2.537 197 S HA 0.470 4.948 4.470 0.013 0.000 0.271 197 S C -1.216 173.509 174.600 0.207 0.000 1.148 197 S CA -0.554 57.714 58.200 0.113 0.000 0.868 197 S CB 2.186 65.434 63.200 0.081 0.000 1.115 197 S HN 0.117 nan 8.310 nan 0.000 0.461 198 F N 2.375 122.330 119.950 0.009 0.000 2.710 198 F HA 0.463 4.997 4.527 0.012 0.000 0.345 198 F C -0.623 175.184 175.800 0.012 0.000 1.362 198 F CA -0.869 57.137 58.000 0.010 0.000 1.175 198 F CB 0.616 39.614 39.000 -0.003 0.000 1.561 198 F HN 0.671 nan 8.300 nan 0.000 0.593 199 K N 1.823 122.130 120.400 -0.154 0.000 2.278 199 K HA 0.119 4.446 4.320 0.013 0.000 0.289 199 K C 1.327 177.690 176.600 -0.394 0.000 1.080 199 K CA -0.018 56.128 56.287 -0.236 0.000 0.934 199 K CB 1.109 33.553 32.500 -0.094 0.000 1.093 199 K HN 0.389 nan 8.250 nan 0.000 0.459 200 S N 2.174 117.538 115.700 -0.561 0.000 2.507 200 S HA -0.102 4.376 4.470 0.013 0.000 0.235 200 S C 1.335 175.804 174.600 -0.219 0.000 0.988 200 S CA 1.044 58.955 58.200 -0.482 0.000 0.944 200 S CB -0.021 62.918 63.200 -0.435 0.000 0.762 200 S HN 0.628 nan 8.310 nan 0.000 0.526 201 S N 1.447 117.045 115.700 -0.171 0.000 2.365 201 S HA -0.070 4.408 4.470 0.013 0.000 0.225 201 S C 1.551 176.110 174.600 -0.069 0.000 1.039 201 S CA 1.493 59.635 58.200 -0.096 0.000 1.033 201 S CB -0.290 62.865 63.200 -0.075 0.000 0.887 201 S HN 0.542 nan 8.310 nan 0.000 0.447 202 L N -0.730 120.452 121.223 -0.068 0.000 2.609 202 L HA 0.349 4.697 4.340 0.013 0.000 0.230 202 L C 1.473 178.329 176.870 -0.023 0.000 1.064 202 L CA 0.411 55.232 54.840 -0.032 0.000 0.873 202 L CB -0.025 42.026 42.059 -0.013 0.000 1.139 202 L HN 0.520 nan 8.230 nan 0.000 0.490 203 G N 1.721 110.484 108.800 -0.063 0.000 2.164 203 G HA2 -0.221 3.747 3.960 0.013 0.000 0.212 203 G HA3 -0.221 3.747 3.960 0.013 0.000 0.212 203 G C -0.099 174.864 174.900 0.105 0.000 1.031 203 G CA -0.318 44.770 45.100 -0.020 0.000 0.730 203 G HN 0.210 nan 8.290 nan 0.000 0.501 204 I N 0.925 121.547 120.570 0.087 0.000 2.359 204 I HA 0.647 4.825 4.170 0.013 0.000 0.294 204 I C 0.580 176.851 176.117 0.256 0.000 0.987 204 I CA -0.521 60.877 61.300 0.165 0.000 1.225 204 I CB 1.814 39.875 38.000 0.101 0.000 1.366 204 I HN 0.317 nan 8.210 nan 0.000 0.466 205 A N 6.766 129.773 122.820 0.312 0.000 2.350 205 A HA 0.740 5.068 4.320 0.013 0.000 0.324 205 A C -0.715 177.014 177.584 0.243 0.000 1.118 205 A CA -0.714 51.493 52.037 0.284 0.000 0.783 205 A CB 1.107 20.212 19.000 0.175 0.000 1.236 205 A HN 0.705 nan 8.150 nan 0.000 0.457 206 K N 2.711 123.215 120.400 0.173 0.000 2.579 206 K HA 0.494 4.822 4.320 0.013 0.000 0.250 206 K C -1.191 175.477 176.600 0.114 0.000 0.952 206 K CA -0.539 55.849 56.287 0.168 0.000 0.857 206 K CB 1.492 34.065 32.500 0.123 0.000 1.123 206 K HN 0.486 nan 8.250 nan 0.000 0.433 207 L N 1.376 122.684 121.223 0.141 0.000 2.365 207 L HA 0.523 4.871 4.340 0.013 0.000 0.267 207 L C 0.575 177.496 176.870 0.086 0.000 1.033 207 L CA -0.551 54.331 54.840 0.071 0.000 0.802 207 L CB 1.530 43.602 42.059 0.023 0.000 1.267 207 L HN 0.707 nan 8.230 nan 0.000 0.457 208 S N -0.955 114.771 115.700 0.043 0.000 2.536 208 S HA 0.892 5.369 4.470 0.013 0.000 0.287 208 S C -0.454 174.153 174.600 0.012 0.000 1.101 208 S CA -0.610 57.608 58.200 0.030 0.000 0.950 208 S CB 2.187 65.397 63.200 0.016 0.000 1.056 208 S HN 0.890 nan 8.310 nan 0.000 0.481 209 G N 0.641 109.441 108.800 -0.001 0.000 2.620 209 G HA2 0.677 4.645 3.960 0.013 0.000 0.301 209 G HA3 0.677 4.645 3.960 0.013 0.000 0.301 209 G C -1.550 173.306 174.900 -0.075 0.000 1.347 209 G CA -0.886 44.197 45.100 -0.027 0.000 0.971 209 G HN 0.988 nan 8.290 nan 0.000 0.488 210 V N -0.182 119.660 119.914 -0.120 0.000 2.925 210 V HA 0.897 5.025 4.120 0.013 0.000 0.311 210 V C 0.334 176.221 176.094 -0.346 0.000 1.104 210 V CA -0.551 61.596 62.300 -0.255 0.000 0.954 210 V CB 2.183 33.811 31.823 -0.325 0.000 1.022 210 V HN 1.165 nan 8.190 nan 0.000 0.427 211 G N 1.696 110.246 108.800 -0.416 0.000 2.609 211 G HA2 0.703 4.671 3.960 0.013 0.000 0.308 211 G HA3 0.703 4.671 3.960 0.013 0.000 0.308 211 G C -1.831 172.832 174.900 -0.395 0.000 1.369 211 G CA -0.321 44.593 45.100 -0.311 0.000 0.958 211 G HN 0.412 nan 8.290 nan 0.000 0.499 212 Y N 0.544 120.859 120.300 0.026 0.000 2.549 212 Y HA 0.652 5.201 4.550 -0.002 0.000 0.339 212 Y C -0.025 175.890 175.900 0.026 0.000 1.053 212 Y CA -1.150 56.965 58.100 0.024 0.000 1.105 212 Y CB 2.911 41.381 38.460 0.016 0.000 1.258 212 Y HN 0.314 nan 8.280 nan 0.000 0.478 213 V N 1.899 121.938 119.914 0.208 0.000 2.501 213 V HA 0.368 4.496 4.120 0.013 0.000 0.277 213 V C -0.100 176.053 176.094 0.097 0.000 1.004 213 V CA -0.536 61.836 62.300 0.120 0.000 0.862 213 V CB 0.642 32.518 31.823 0.088 0.000 1.035 213 V HN 1.009 nan 8.190 nan 0.000 0.448 214 N N 2.565 121.309 118.700 0.073 0.000 2.708 214 N HA 0.054 4.802 4.740 0.013 0.000 0.255 214 N C 1.673 177.201 175.510 0.029 0.000 1.046 214 N CA 1.418 54.491 53.050 0.038 0.000 0.715 214 N CB -1.468 37.039 38.487 0.033 0.000 0.895 214 N HN 2.492 nan 8.380 nan 0.000 0.545 215 G N -1.794 107.009 108.800 0.005 0.000 2.220 215 G HA2 -0.302 3.666 3.960 0.013 0.000 0.269 215 G HA3 -0.302 3.666 3.960 0.013 0.000 0.269 215 G C 0.254 175.177 174.900 0.038 0.000 0.977 215 G CA 1.261 46.323 45.100 -0.064 0.000 0.634 215 G HN 1.151 nan 8.290 nan 0.000 0.539 216 K N -0.024 120.458 120.400 0.137 0.000 2.098 216 K HA 0.583 4.911 4.320 0.013 0.000 0.258 216 K C 0.125 176.897 176.600 0.286 0.000 0.973 216 K CA -0.786 55.607 56.287 0.176 0.000 0.898 216 K CB 2.310 34.872 32.500 0.104 0.000 1.057 216 K HN -0.008 nan 8.250 nan 0.000 0.447 217 V N 3.250 123.294 119.914 0.217 0.000 2.432 217 V HA 0.002 4.130 4.120 0.013 0.000 0.271 217 V C 1.049 177.169 176.094 0.044 0.000 1.046 217 V CA -0.051 62.300 62.300 0.085 0.000 0.945 217 V CB 1.099 32.949 31.823 0.044 0.000 0.992 217 V HN 0.736 nan 8.190 nan 0.000 0.471 218 V N 3.183 123.103 119.914 0.010 0.000 3.621 218 V HA 0.538 4.666 4.120 0.013 0.000 0.263 218 V C 0.453 176.593 176.094 0.076 0.000 1.272 218 V CA 0.366 62.698 62.300 0.054 0.000 1.080 218 V CB 0.314 32.176 31.823 0.065 0.000 0.816 218 V HN 0.636 nan 8.190 nan 0.000 0.451 219 I N 0.768 121.339 120.570 0.001 0.000 2.731 219 I HA 0.480 4.658 4.170 0.013 0.000 0.289 219 I C -1.991 174.058 176.117 -0.113 0.000 1.399 219 I CA -0.344 60.951 61.300 -0.009 0.000 1.048 219 I CB 2.165 40.242 38.000 0.129 0.000 1.345 219 I HN 0.210 nan 8.210 nan 0.000 0.425 220 N N 7.185 125.791 118.700 -0.157 0.000 2.370 220 N HA 0.745 5.493 4.740 0.013 0.000 0.303 220 N C -1.427 173.985 175.510 -0.163 0.000 1.103 220 N CA -0.542 52.419 53.050 -0.147 0.000 0.848 220 N CB 2.261 40.674 38.487 -0.123 0.000 1.235 220 N HN 0.379 nan 8.380 nan 0.000 0.496 221 I N 1.158 121.664 120.570 -0.108 0.000 2.529 221 I HA 0.170 4.348 4.170 0.013 0.000 0.284 221 I C 0.342 176.433 176.117 -0.043 0.000 1.088 221 I CA -0.299 60.954 61.300 -0.079 0.000 1.062 221 I CB 1.929 39.912 38.000 -0.029 0.000 1.218 221 I HN 0.550 nan 8.210 nan 0.000 0.442 222 S N 3.511 119.183 115.700 -0.045 0.000 2.345 222 S HA -0.055 4.423 4.470 0.013 0.000 0.220 222 S C 0.838 175.443 174.600 0.008 0.000 1.031 222 S CA 1.749 59.936 58.200 -0.023 0.000 0.996 222 S CB -0.109 63.072 63.200 -0.031 0.000 0.882 222 S HN 0.823 nan 8.310 nan 0.000 0.445 223 E N 0.368 120.582 120.200 0.023 0.000 2.343 223 E HA 0.750 5.108 4.350 0.013 0.000 0.278 223 E C -1.245 175.420 176.600 0.107 0.000 0.910 223 E CA -0.665 55.773 56.400 0.063 0.000 0.757 223 E CB 1.119 30.848 29.700 0.048 0.000 1.218 223 E HN 0.268 nan 8.360 nan 0.000 0.435 224 M N 2.024 121.747 119.600 0.206 0.000 2.197 224 M HA 0.462 4.950 4.480 0.013 0.000 0.301 224 M C -0.703 175.845 176.300 0.415 0.000 0.987 224 M CA -0.802 54.707 55.300 0.349 0.000 0.921 224 M CB 2.370 35.306 32.600 0.561 0.000 1.569 224 M HN 0.529 nan 8.290 nan 0.000 0.431 225 T N 3.014 117.689 114.554 0.201 0.000 2.875 225 T HA 0.752 5.110 4.350 0.013 0.000 0.284 225 T C -0.914 173.882 174.700 0.160 0.000 0.995 225 T CA -0.165 62.071 62.100 0.227 0.000 1.060 225 T CB 0.765 69.669 68.868 0.061 0.000 0.967 225 T HN 0.285 nan 8.240 nan 0.000 0.476 226 F N 0.568 120.612 119.950 0.158 0.000 2.599 226 F HA 0.772 5.305 4.527 0.011 0.000 0.311 226 F C 0.198 176.076 175.800 0.130 0.000 1.076 226 F CA -1.064 57.037 58.000 0.167 0.000 0.937 226 F CB 1.762 40.851 39.000 0.148 0.000 1.282 226 F HN 0.764 nan 8.300 nan 0.000 0.460 227 A N 0.000 122.992 122.820 0.287 0.000 2.254 227 A HA 0.000 4.328 4.320 0.013 0.000 0.244 227 A CA 0.000 52.158 52.037 0.202 0.000 0.836 227 A CB 0.000 19.074 19.000 0.123 0.000 0.831 227 A HN 0.000 nan 8.150 nan 0.000 0.486