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 3fq6_1_B DATA FIRST_RESID 110 DATA SEQUENCE SNATAFVPAL VASGLPNEKF CFEGFLPQKK GRQTRLKALA EEHRTXVFYE DATA SEQUENCE SPHRLLKTLT QFAEYFGTER QATVSREISK LHEETVRGSL AELIEHFTAT DATA SEQUENCE EPRGEIVIVL AGIDD 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 110 S HA 0.000 nan 4.470 nan 0.000 0.327 110 S C 0.000 174.623 174.600 0.039 0.000 1.055 110 S CA 0.000 58.305 58.200 0.175 0.000 1.107 110 S CB 0.000 63.306 63.200 0.176 0.000 0.593 111 N N 1.719 120.336 118.700 -0.139 0.000 3.050 111 N HA 0.179 4.933 4.740 0.023 0.000 0.289 111 N C 0.730 176.334 175.510 0.157 0.000 1.209 111 N CA -0.268 52.748 53.050 -0.057 0.000 1.154 111 N CB 0.829 39.219 38.487 -0.162 0.000 1.444 111 N HN 0.541 nan 8.380 nan 0.000 0.529 112 A N 0.644 123.582 122.820 0.198 0.000 2.251 112 A HA 0.006 4.340 4.320 0.023 0.000 0.209 112 A C 1.625 179.291 177.584 0.136 0.000 1.187 112 A CA 0.425 52.658 52.037 0.328 0.000 0.823 112 A CB -0.190 18.951 19.000 0.235 0.000 0.846 112 A HN 0.587 nan 8.150 nan 0.000 0.486 113 T N -4.721 109.862 114.554 0.049 0.000 3.010 113 T HA 0.468 4.832 4.350 0.023 0.000 0.257 113 T C 1.655 176.322 174.700 -0.054 0.000 1.020 113 T CA 0.712 62.775 62.100 -0.060 0.000 0.938 113 T CB 0.300 69.144 68.868 -0.040 0.000 1.049 113 T HN 0.314 nan 8.240 nan 0.000 0.522 114 A N 2.193 125.041 122.820 0.046 0.000 1.873 114 A HA 0.161 4.495 4.320 0.023 0.000 0.215 114 A C 1.906 179.543 177.584 0.090 0.000 1.186 114 A CA 1.419 53.502 52.037 0.076 0.000 0.616 114 A CB -0.973 18.093 19.000 0.109 0.000 0.823 114 A HN 0.674 nan 8.150 nan 0.000 0.442 115 F N -0.253 119.744 119.950 0.078 0.000 2.163 115 F HA -0.006 4.539 4.527 0.030 0.000 0.297 115 F C 1.886 177.647 175.800 -0.065 0.000 1.094 115 F CA 1.202 59.234 58.000 0.054 0.000 1.290 115 F CB -0.983 38.094 39.000 0.128 0.000 1.017 115 F HN -0.025 nan 8.300 nan 0.000 0.483 116 V N 1.761 121.106 119.914 -0.948 0.000 2.255 116 V HA -0.201 3.932 4.120 0.023 0.000 0.247 116 V C -0.008 175.904 176.094 -0.303 0.000 1.051 116 V CA 2.373 64.285 62.300 -0.647 0.000 1.018 116 V CB -2.024 29.395 31.823 -0.674 0.000 0.641 116 V HN 0.206 nan 8.190 nan 0.000 0.445 117 P HA -0.219 nan 4.420 nan 0.000 0.216 117 P C 1.675 178.922 177.300 -0.088 0.000 1.154 117 P CA 2.236 65.261 63.100 -0.125 0.000 0.865 117 P CB -0.171 31.474 31.700 -0.091 0.000 0.789 118 A N -0.868 121.911 122.820 -0.067 0.000 1.930 118 A HA -0.160 4.174 4.320 0.023 0.000 0.217 118 A C 2.231 179.783 177.584 -0.054 0.000 1.175 118 A CA 1.168 53.189 52.037 -0.027 0.000 0.627 118 A CB -1.556 17.462 19.000 0.030 0.000 0.815 118 A HN 0.132 nan 8.150 nan 0.000 0.443 119 L N -0.154 121.005 121.223 -0.106 0.000 2.017 119 L HA -0.149 4.204 4.340 0.023 0.000 0.208 119 L C 2.513 179.311 176.870 -0.121 0.000 1.073 119 L CA 1.708 56.452 54.840 -0.161 0.000 0.745 119 L CB -0.367 41.507 42.059 -0.308 0.000 0.894 119 L HN 0.289 nan 8.230 nan 0.000 0.432 120 V N 0.179 120.024 119.914 -0.114 0.000 2.295 120 V HA -0.265 3.868 4.120 0.023 0.000 0.246 120 V C 2.760 178.823 176.094 -0.051 0.000 1.049 120 V CA 1.718 63.971 62.300 -0.078 0.000 1.024 120 V CB -0.967 30.810 31.823 -0.078 0.000 0.648 120 V HN 0.557 nan 8.190 nan 0.000 0.447 121 A N 0.677 123.469 122.820 -0.047 0.000 2.067 121 A HA -0.170 4.163 4.320 0.023 0.000 0.219 121 A C 2.485 180.057 177.584 -0.020 0.000 1.158 121 A CA 1.849 53.869 52.037 -0.027 0.000 0.661 121 A CB -0.640 18.348 19.000 -0.021 0.000 0.801 121 A HN 0.703 nan 8.150 nan 0.000 0.452 122 S N -1.415 114.269 115.700 -0.026 0.000 2.419 122 S HA 0.181 4.665 4.470 0.023 0.000 0.233 122 S C 1.824 176.417 174.600 -0.011 0.000 1.016 122 S CA 1.427 59.617 58.200 -0.016 0.000 0.974 122 S CB -0.818 62.367 63.200 -0.024 0.000 0.786 122 S HN 1.897 nan 8.310 nan 0.000 0.492 123 G N 1.024 109.816 108.800 -0.014 0.000 2.220 123 G HA2 -0.277 3.697 3.960 0.023 0.000 0.269 123 G HA3 -0.277 3.697 3.960 0.023 0.000 0.269 123 G C 0.111 175.009 174.900 -0.002 0.000 0.977 123 G CA 0.603 45.699 45.100 -0.007 0.000 0.634 123 G HN 0.592 nan 8.290 nan 0.000 0.539 124 L N 1.140 122.359 121.223 -0.006 0.000 2.473 124 L HA 0.366 4.720 4.340 0.023 0.000 0.268 124 L C -1.594 175.280 176.870 0.006 0.000 1.215 124 L CA -1.847 52.993 54.840 0.000 0.000 0.823 124 L CB 0.070 42.125 42.059 -0.007 0.000 1.099 124 L HN -0.077 nan 8.230 nan 0.000 0.483 125 P HA 0.081 nan 4.420 nan 0.000 0.271 125 P C -0.757 176.580 177.300 0.062 0.000 1.220 125 P CA -0.062 63.061 63.100 0.039 0.000 0.768 125 P CB 0.412 32.140 31.700 0.046 0.000 0.848 126 N N 0.072 118.817 118.700 0.076 0.000 2.118 126 N HA 0.024 4.778 4.740 0.023 0.000 0.226 126 N C 0.895 176.529 175.510 0.207 0.000 1.305 126 N CA -0.093 53.041 53.050 0.140 0.000 0.890 126 N CB -0.384 38.124 38.487 0.035 0.000 1.118 126 N HN 0.211 nan 8.380 nan 0.000 0.511 127 E N 0.571 120.845 120.200 0.123 0.000 2.219 127 E HA -0.060 4.303 4.350 0.023 0.000 0.198 127 E C -0.355 176.301 176.600 0.095 0.000 0.998 127 E CA 1.086 57.543 56.400 0.095 0.000 0.818 127 E CB 0.183 29.915 29.700 0.054 0.000 0.741 127 E HN 0.383 nan 8.360 nan 0.000 0.477 128 K N -0.465 120.007 120.400 0.120 0.000 2.498 128 K HA 0.401 4.735 4.320 0.023 0.000 0.254 128 K C -1.027 175.667 176.600 0.156 0.000 0.933 128 K CA -0.688 55.625 56.287 0.044 0.000 0.806 128 K CB 2.120 34.624 32.500 0.006 0.000 1.301 128 K HN -0.073 nan 8.250 nan 0.000 0.432 129 F N -2.065 117.886 119.950 0.002 0.000 2.713 129 F HA 0.598 5.136 4.527 0.019 0.000 0.311 129 F C -1.495 174.289 175.800 -0.027 0.000 1.141 129 F CA -1.142 56.850 58.000 -0.013 0.000 0.939 129 F CB 0.921 39.920 39.000 -0.000 0.000 1.325 129 F HN 0.383 nan 8.300 nan 0.000 0.453 130 C N 2.302 121.667 119.300 0.108 0.000 2.298 130 C HA 0.590 5.063 4.460 0.023 0.000 0.323 130 C C -0.649 174.389 174.990 0.080 0.000 1.284 130 C CA -0.602 58.406 59.018 -0.017 0.000 1.577 130 C CB 0.241 27.930 27.740 -0.084 0.000 2.249 130 C HN 0.683 nan 8.230 nan 0.000 0.497 131 F N 2.864 122.765 119.950 -0.082 0.000 2.411 131 F HA 0.401 4.935 4.527 0.012 0.000 0.355 131 F C 1.066 176.676 175.800 -0.316 0.000 1.117 131 F CA -0.070 57.799 58.000 -0.219 0.000 1.139 131 F CB 0.829 39.684 39.000 -0.241 0.000 1.120 131 F HN 0.706 nan 8.300 nan 0.000 0.493 132 E N 4.230 123.816 120.200 -1.023 0.000 2.290 132 E HA 0.295 4.659 4.350 0.023 0.000 0.197 132 E C 1.333 177.395 176.600 -0.898 0.000 0.948 132 E CA 1.025 56.965 56.400 -0.766 0.000 0.895 132 E CB -0.036 29.260 29.700 -0.672 0.000 0.865 132 E HN 0.953 nan 8.360 nan 0.000 0.486 133 G N -0.043 107.762 108.800 -1.659 0.000 2.527 133 G HA2 -0.316 3.658 3.960 0.023 0.000 0.268 133 G HA3 -0.316 3.658 3.960 0.023 0.000 0.268 133 G C -0.315 174.267 174.900 -0.529 0.000 1.175 133 G CA -0.035 44.283 45.100 -1.305 0.000 0.962 133 G HN 0.168 nan 8.290 nan 0.000 0.560 134 F N 1.351 121.266 119.950 -0.059 0.000 2.427 134 F HA 0.598 5.144 4.527 0.031 0.000 0.352 134 F C 1.341 177.160 175.800 0.031 0.000 1.100 134 F CA -0.388 57.646 58.000 0.056 0.000 1.191 134 F CB 0.841 39.896 39.000 0.090 0.000 1.128 134 F HN 0.436 nan 8.300 nan 0.000 0.533 135 L N 5.038 126.418 121.223 0.262 0.000 2.464 135 L HA 0.238 4.592 4.340 0.023 0.000 0.264 135 L C -1.909 175.031 176.870 0.117 0.000 1.199 135 L CA -1.735 53.201 54.840 0.160 0.000 0.818 135 L CB 0.164 42.290 42.059 0.111 0.000 1.102 135 L HN 0.417 nan 8.230 nan 0.000 0.473 136 P HA 0.111 nan 4.420 nan 0.000 0.275 136 P C -0.417 176.894 177.300 0.018 0.000 1.228 136 P CA -0.345 62.779 63.100 0.039 0.000 0.786 136 P CB 0.691 32.407 31.700 0.027 0.000 0.927 137 Q N 1.112 120.911 119.800 -0.001 0.000 1.994 137 Q HA -0.093 4.260 4.340 0.023 0.000 0.198 137 Q C 1.239 177.237 176.000 -0.003 0.000 0.976 137 Q CA 1.318 57.114 55.803 -0.012 0.000 0.828 137 Q CB -0.109 28.616 28.738 -0.022 0.000 0.894 137 Q HN 0.438 nan 8.270 nan 0.000 0.432 138 K N 0.805 121.205 120.400 -0.000 0.000 3.502 138 K HA 0.107 4.440 4.320 0.023 0.000 0.163 138 K C 0.435 177.039 176.600 0.007 0.000 1.142 138 K CA -0.436 55.854 56.287 0.004 0.000 1.539 138 K CB -0.121 32.381 32.500 0.002 0.000 2.125 138 K HN -0.184 nan 8.250 nan 0.000 0.491 139 K N 0.025 120.429 120.400 0.008 0.000 2.436 139 K HA 0.023 4.357 4.320 0.023 0.000 0.275 139 K C 0.545 177.151 176.600 0.010 0.000 0.999 139 K CA 1.248 57.541 56.287 0.009 0.000 0.980 139 K CB 0.436 32.941 32.500 0.009 0.000 0.919 139 K HN 0.618 nan 8.250 nan 0.000 0.484 140 G N 3.414 112.220 108.800 0.011 0.000 2.317 140 G HA2 -0.378 3.596 3.960 0.023 0.000 0.227 140 G HA3 -0.378 3.596 3.960 0.023 0.000 0.227 140 G C 1.200 176.103 174.900 0.005 0.000 1.042 140 G CA 0.512 45.617 45.100 0.010 0.000 0.623 140 G HN 0.703 nan 8.290 nan 0.000 0.509 141 R N 0.396 120.899 120.500 0.004 0.000 2.113 141 R HA -0.207 4.146 4.340 0.023 0.000 0.244 141 R C 2.437 178.713 176.300 -0.041 0.000 1.142 141 R CA 2.660 58.756 56.100 -0.008 0.000 0.953 141 R CB -0.342 29.956 30.300 -0.003 0.000 0.860 141 R HN 0.480 nan 8.270 nan 0.000 0.438 142 Q N -0.480 119.312 119.800 -0.014 0.000 2.084 142 Q HA -0.105 4.248 4.340 0.023 0.000 0.202 142 Q C 1.874 177.862 176.000 -0.021 0.000 0.978 142 Q CA 2.647 58.452 55.803 0.003 0.000 0.844 142 Q CB -0.066 28.711 28.738 0.065 0.000 0.898 142 Q HN 0.467 nan 8.270 nan 0.000 0.426 143 T N -0.236 114.313 114.554 -0.008 0.000 2.942 143 T HA 0.016 4.380 4.350 0.023 0.000 0.265 143 T C 1.651 176.335 174.700 -0.027 0.000 1.062 143 T CA 0.439 62.537 62.100 -0.003 0.000 1.139 143 T CB -0.033 68.840 68.868 0.008 0.000 0.883 143 T HN 0.133 nan 8.240 nan 0.000 0.468 144 R N 0.884 121.365 120.500 -0.032 0.000 2.091 144 R HA 0.034 4.388 4.340 0.023 0.000 0.238 144 R C 2.364 178.622 176.300 -0.069 0.000 1.136 144 R CA 1.028 57.114 56.100 -0.023 0.000 0.959 144 R CB -0.838 29.466 30.300 0.007 0.000 0.856 144 R HN 0.419 nan 8.270 nan 0.000 0.437 145 L N 0.336 121.438 121.223 -0.202 0.000 2.056 145 L HA -0.156 4.197 4.340 0.023 0.000 0.207 145 L C 2.691 179.315 176.870 -0.411 0.000 1.078 145 L CA 1.226 55.771 54.840 -0.492 0.000 0.749 145 L CB -0.397 40.990 42.059 -1.119 0.000 0.901 145 L HN 0.156 nan 8.230 nan 0.000 0.433 146 K N 0.214 120.518 120.400 -0.161 0.000 1.991 146 K HA -0.239 4.095 4.320 0.023 0.000 0.212 146 K C 2.148 178.735 176.600 -0.022 0.000 1.049 146 K CA 1.679 57.980 56.287 0.023 0.000 0.932 146 K CB -0.173 32.364 32.500 0.062 0.000 0.717 146 K HN 0.284 nan 8.250 nan 0.000 0.441 147 A N 1.072 123.879 122.820 -0.022 0.000 1.908 147 A HA -0.161 4.172 4.320 0.023 0.000 0.218 147 A C 2.108 179.696 177.584 0.007 0.000 1.181 147 A CA 1.440 53.476 52.037 -0.003 0.000 0.627 147 A CB -0.616 18.386 19.000 0.003 0.000 0.818 147 A HN 0.319 nan 8.150 nan 0.000 0.445 148 L N -0.845 120.385 121.223 0.012 0.000 2.275 148 L HA -0.108 4.245 4.340 0.023 0.000 0.215 148 L C 2.906 179.856 176.870 0.135 0.000 1.119 148 L CA 0.702 55.608 54.840 0.110 0.000 0.790 148 L CB -0.346 41.864 42.059 0.250 0.000 0.919 148 L HN 0.424 nan 8.230 nan 0.000 0.443 149 A N -0.412 122.356 122.820 -0.086 0.000 2.070 149 A HA -0.148 4.185 4.320 0.023 0.000 0.220 149 A C 2.009 179.567 177.584 -0.043 0.000 1.159 149 A CA 1.224 53.155 52.037 -0.177 0.000 0.656 149 A CB -0.204 18.657 19.000 -0.231 0.000 0.800 149 A HN 0.307 nan 8.150 nan 0.000 0.453 150 E N 0.122 120.310 120.200 -0.020 0.000 2.481 150 E HA 0.002 4.366 4.350 0.023 0.000 0.195 150 E C 0.257 176.828 176.600 -0.049 0.000 1.047 150 E CA 0.208 56.592 56.400 -0.026 0.000 0.867 150 E CB -0.147 29.564 29.700 0.019 0.000 0.858 150 E HN 0.680 nan 8.360 nan 0.000 0.513 151 E N 0.306 120.502 120.200 -0.006 0.000 2.223 151 E HA 0.037 4.401 4.350 0.023 0.000 0.282 151 E C 0.092 176.661 176.600 -0.051 0.000 1.046 151 E CA 0.075 56.492 56.400 0.029 0.000 0.857 151 E CB 0.444 30.181 29.700 0.062 0.000 1.055 151 E HN 0.028 nan 8.360 nan 0.000 0.409 152 H N 2.556 121.649 119.070 0.038 0.000 2.512 152 H HA 0.174 4.744 4.556 0.022 0.000 0.279 152 H C 0.012 175.356 175.328 0.028 0.000 0.999 152 H CA 0.567 56.635 56.048 0.033 0.000 1.283 152 H CB 0.278 30.054 29.762 0.024 0.000 1.421 152 H HN 0.256 nan 8.280 nan 0.000 0.554 153 R N 0.312 120.887 120.500 0.124 0.000 2.528 153 R HA 0.261 4.615 4.340 0.023 0.000 0.271 153 R C 0.453 176.784 176.300 0.052 0.000 1.056 153 R CA -0.299 55.851 56.100 0.084 0.000 1.117 153 R CB 0.425 30.765 30.300 0.067 0.000 1.085 153 R HN 0.014 nan 8.270 nan 0.000 0.530 157 F N 3.448 123.212 119.950 -0.309 0.000 2.546 157 F HA 0.809 5.345 4.527 0.015 0.000 0.320 157 F C -0.464 175.132 175.800 -0.341 0.000 1.076 157 F CA -0.867 56.895 58.000 -0.397 0.000 0.928 157 F CB 1.680 40.604 39.000 -0.126 0.000 1.189 157 F HN 0.348 nan 8.300 nan 0.000 0.465 158 Y N 0.943 121.039 120.300 -0.341 0.000 2.352 158 Y HA 0.589 5.143 4.550 0.007 0.000 0.326 158 Y C -0.053 175.567 175.900 -0.466 0.000 1.166 158 Y CA -1.307 56.430 58.100 -0.606 0.000 1.182 158 Y CB 1.478 39.063 38.460 -1.457 0.000 1.216 158 Y HN 0.497 nan 8.280 nan 0.000 0.474 159 E N 0.390 120.585 120.200 -0.009 0.000 2.356 159 E HA 0.445 4.809 4.350 0.023 0.000 0.275 159 E C -1.128 175.630 176.600 0.264 0.000 0.904 159 E CA -0.708 55.812 56.400 0.199 0.000 0.757 159 E CB 1.565 31.249 29.700 -0.028 0.000 1.232 159 E HN 0.484 nan 8.360 nan 0.000 0.442 160 S N 3.907 119.756 115.700 0.250 0.000 2.580 160 S HA 0.334 4.817 4.470 0.023 0.000 0.274 160 S C -1.542 173.010 174.600 -0.079 0.000 1.329 160 S CA -0.715 57.528 58.200 0.070 0.000 1.036 160 S CB 1.075 64.243 63.200 -0.054 0.000 0.919 160 S HN 0.502 nan 8.310 nan 0.000 0.515 161 P HA -0.215 nan 4.420 nan 0.000 0.216 161 P C 1.130 178.412 177.300 -0.030 0.000 1.153 161 P CA 2.020 65.105 63.100 -0.025 0.000 0.858 161 P CB -0.563 31.157 31.700 0.033 0.000 0.789 162 H N -1.284 117.774 119.070 -0.020 0.000 2.561 162 H HA 0.122 4.689 4.556 0.018 0.000 0.278 162 H C 1.828 177.137 175.328 -0.031 0.000 1.014 162 H CA 0.717 56.752 56.048 -0.021 0.000 1.211 162 H CB -0.518 29.233 29.762 -0.017 0.000 1.365 162 H HN 0.095 nan 8.280 nan 0.000 0.594 163 R N -0.436 119.817 120.500 -0.411 0.000 2.307 163 R HA 0.114 4.468 4.340 0.023 0.000 0.200 163 R C 1.593 177.756 176.300 -0.229 0.000 0.893 163 R CA 0.365 56.270 56.100 -0.325 0.000 1.042 163 R CB 0.065 30.124 30.300 -0.401 0.000 1.059 163 R HN 0.221 nan 8.270 nan 0.000 0.530 164 L N 1.784 122.874 121.223 -0.222 0.000 2.054 164 L HA -0.281 4.073 4.340 0.023 0.000 0.220 164 L C 1.937 178.673 176.870 -0.223 0.000 1.081 164 L CA 1.867 56.551 54.840 -0.259 0.000 0.780 164 L CB -0.561 41.312 42.059 -0.309 0.000 0.893 164 L HN 0.220 nan 8.230 nan 0.000 0.438 165 L N -0.638 120.511 121.223 -0.122 0.000 2.044 165 L HA -0.225 4.129 4.340 0.023 0.000 0.205 165 L C 2.554 179.383 176.870 -0.069 0.000 1.075 165 L CA 2.116 56.930 54.840 -0.044 0.000 0.747 165 L CB -0.742 41.335 42.059 0.030 0.000 0.903 165 L HN 0.492 nan 8.230 nan 0.000 0.435 166 K N -0.854 119.498 120.400 -0.080 0.000 2.103 166 K HA -0.182 4.151 4.320 0.023 0.000 0.207 166 K C 1.792 178.309 176.600 -0.138 0.000 1.048 166 K CA 1.990 58.232 56.287 -0.075 0.000 0.930 166 K CB 0.088 32.550 32.500 -0.063 0.000 0.716 166 K HN 0.352 nan 8.250 nan 0.000 0.444 167 T N 1.681 116.081 114.554 -0.257 0.000 2.770 167 T HA -0.048 4.315 4.350 0.023 0.000 0.263 167 T C 1.799 176.120 174.700 -0.632 0.000 1.039 167 T CA 1.010 62.811 62.100 -0.498 0.000 1.142 167 T CB -0.086 68.401 68.868 -0.634 0.000 0.868 167 T HN 0.158 nan 8.240 nan 0.000 0.435 168 L N 0.922 121.894 121.223 -0.419 0.000 2.187 168 L HA -0.123 4.231 4.340 0.023 0.000 0.213 168 L C 2.752 179.620 176.870 -0.003 0.000 1.100 168 L CA 1.086 55.801 54.840 -0.208 0.000 0.765 168 L CB -0.917 41.108 42.059 -0.058 0.000 0.904 168 L HN 0.307 nan 8.230 nan 0.000 0.437 169 T N -1.735 112.811 114.554 -0.013 0.000 2.851 169 T HA -0.196 4.167 4.350 0.023 0.000 0.262 169 T C 1.860 176.630 174.700 0.117 0.000 1.043 169 T CA 0.907 63.042 62.100 0.058 0.000 1.140 169 T CB -0.026 68.862 68.868 0.033 0.000 0.872 169 T HN 0.270 nan 8.240 nan 0.000 0.446 170 Q N -0.344 119.519 119.800 0.105 0.000 2.124 170 Q HA -0.071 4.282 4.340 0.023 0.000 0.202 170 Q C 1.784 178.083 176.000 0.498 0.000 0.977 170 Q CA 1.295 57.242 55.803 0.239 0.000 0.850 170 Q CB -0.162 28.665 28.738 0.149 0.000 0.901 170 Q HN 0.367 nan 8.270 nan 0.000 0.429 171 F N 0.054 120.121 119.950 0.196 0.000 2.134 171 F HA -0.091 4.448 4.527 0.019 0.000 0.299 171 F C 2.323 178.355 175.800 0.387 0.000 1.097 171 F CA 0.889 59.115 58.000 0.377 0.000 1.264 171 F CB -1.260 37.833 39.000 0.155 0.000 1.001 171 F HN 0.173 nan 8.300 nan 0.000 0.479 172 A N -0.180 122.888 122.820 0.414 0.000 1.940 172 A HA -0.231 4.103 4.320 0.023 0.000 0.219 172 A C 2.169 179.868 177.584 0.191 0.000 1.176 172 A CA 1.875 54.067 52.037 0.259 0.000 0.631 172 A CB -0.845 18.256 19.000 0.169 0.000 0.814 172 A HN 0.429 nan 8.150 nan 0.000 0.446 173 E N -1.880 118.427 120.200 0.179 0.000 2.110 173 E HA -0.192 4.171 4.350 0.023 0.000 0.193 173 E C 1.612 178.144 176.600 -0.114 0.000 0.988 173 E CA 1.599 58.011 56.400 0.019 0.000 0.804 173 E CB -0.204 29.492 29.700 -0.006 0.000 0.745 173 E HN 0.838 nan 8.360 nan 0.000 0.458 174 Y N -2.039 118.209 120.300 -0.087 0.000 2.479 174 Y HA 0.065 4.632 4.550 0.027 0.000 0.283 174 Y C 1.299 176.901 175.900 -0.498 0.000 1.109 174 Y CA 0.475 58.347 58.100 -0.380 0.000 1.239 174 Y CB 0.434 38.465 38.460 -0.716 0.000 1.108 174 Y HN 0.001 nan 8.280 nan 0.000 0.548 175 F N -0.708 119.310 119.950 0.114 0.000 2.704 175 F HA 0.485 5.024 4.527 0.020 0.000 0.304 175 F C 1.029 176.842 175.800 0.021 0.000 1.094 175 F CA 0.312 58.328 58.000 0.026 0.000 1.275 175 F CB 0.471 39.445 39.000 -0.043 0.000 1.073 175 F HN -0.087 nan 8.300 nan 0.000 0.586 176 G N 0.688 109.593 108.800 0.174 0.000 2.907 176 G HA2 -0.167 3.807 3.960 0.023 0.000 0.686 176 G HA3 -0.167 3.807 3.960 0.023 0.000 0.686 176 G C 0.643 175.623 174.900 0.133 0.000 1.115 176 G CA -0.289 44.880 45.100 0.114 0.000 0.760 176 G HN 0.278 nan 8.290 nan 0.000 0.620 177 T N -1.282 113.331 114.554 0.098 0.000 2.897 177 T HA -0.111 4.253 4.350 0.023 0.000 0.271 177 T C 1.788 176.537 174.700 0.083 0.000 1.084 177 T CA 2.325 64.481 62.100 0.093 0.000 1.123 177 T CB -0.194 68.715 68.868 0.068 0.000 0.865 177 T HN 0.914 nan 8.240 nan 0.000 0.496 178 E N 0.367 120.610 120.200 0.072 0.000 2.385 178 E HA 0.183 4.547 4.350 0.023 0.000 0.194 178 E C 1.140 177.777 176.600 0.061 0.000 1.013 178 E CA -0.228 56.207 56.400 0.059 0.000 0.866 178 E CB -0.282 29.446 29.700 0.047 0.000 0.832 178 E HN 0.245 nan 8.360 nan 0.000 0.500 179 R N 2.560 123.107 120.500 0.078 0.000 2.504 179 R HA -0.035 4.319 4.340 0.023 0.000 0.291 179 R C -0.250 176.078 176.300 0.047 0.000 0.974 179 R CA 0.250 56.388 56.100 0.063 0.000 1.077 179 R CB 0.061 30.410 30.300 0.082 0.000 0.926 179 R HN 0.071 nan 8.270 nan 0.000 0.407 180 Q N 2.038 121.856 119.800 0.030 0.000 2.364 180 Q HA 0.421 4.774 4.340 0.023 0.000 0.267 180 Q C -0.595 175.416 176.000 0.018 0.000 0.999 180 Q CA 0.447 56.266 55.803 0.027 0.000 0.886 180 Q CB 1.590 30.340 28.738 0.020 0.000 1.243 180 Q HN 0.734 nan 8.270 nan 0.000 0.415 181 A N 1.795 124.635 122.820 0.034 0.000 2.583 181 A HA 0.803 5.136 4.320 0.023 0.000 0.289 181 A C -0.936 176.675 177.584 0.046 0.000 1.151 181 A CA -0.522 51.539 52.037 0.040 0.000 0.695 181 A CB 1.921 20.960 19.000 0.065 0.000 1.290 181 A HN 0.533 nan 8.150 nan 0.000 0.419 182 T N 0.436 115.019 114.554 0.049 0.000 2.886 182 T HA 0.587 4.951 4.350 0.023 0.000 0.292 182 T C -1.277 173.455 174.700 0.053 0.000 1.012 182 T CA -0.253 61.874 62.100 0.045 0.000 0.982 182 T CB 1.388 70.272 68.868 0.025 0.000 1.018 182 T HN 0.698 nan 8.240 nan 0.000 0.451 183 V N 2.962 122.913 119.914 0.061 0.000 2.448 183 V HA 0.538 4.671 4.120 0.023 0.000 0.295 183 V C -0.120 175.993 176.094 0.031 0.000 1.025 183 V CA -0.707 61.603 62.300 0.017 0.000 0.859 183 V CB 1.939 33.723 31.823 -0.066 0.000 0.988 183 V HN 0.923 nan 8.190 nan 0.000 0.431 184 S N 5.303 121.011 115.700 0.013 0.000 2.437 184 S HA 0.612 5.096 4.470 0.023 0.000 0.305 184 S C -0.309 174.291 174.600 -0.000 0.000 1.109 184 S CA -0.765 57.448 58.200 0.021 0.000 1.099 184 S CB 0.904 64.122 63.200 0.030 0.000 1.004 184 S HN 0.629 nan 8.310 nan 0.000 0.475 185 R N 2.173 122.675 120.500 0.004 0.000 2.439 185 R HA 0.278 4.632 4.340 0.023 0.000 0.310 185 R C -0.680 175.599 176.300 -0.035 0.000 0.955 185 R CA -0.479 55.609 56.100 -0.020 0.000 0.853 185 R CB 1.865 32.161 30.300 -0.007 0.000 1.171 185 R HN 0.626 nan 8.270 nan 0.000 0.449 186 E N 4.673 124.852 120.200 -0.035 0.000 2.014 186 E HA 0.113 4.476 4.350 0.023 0.000 0.275 186 E C 0.423 176.987 176.600 -0.061 0.000 0.997 186 E CA -0.146 56.230 56.400 -0.039 0.000 0.804 186 E CB 0.600 30.291 29.700 -0.016 0.000 1.090 186 E HN 0.598 nan 8.360 nan 0.000 0.401 187 I N 2.703 123.196 120.570 -0.128 0.000 2.406 187 I HA -0.106 4.077 4.170 0.023 0.000 0.249 187 I C 0.962 177.047 176.117 -0.052 0.000 1.122 187 I CA 0.598 61.812 61.300 -0.144 0.000 1.431 187 I CB 0.076 37.857 38.000 -0.366 0.000 1.087 187 I HN 0.456 nan 8.210 nan 0.000 0.424 188 S N -0.639 115.055 115.700 -0.011 0.000 2.672 188 S HA 0.256 4.740 4.470 0.023 0.000 0.271 188 S C 0.320 174.944 174.600 0.041 0.000 1.171 188 S CA -0.934 57.285 58.200 0.031 0.000 0.817 188 S CB 1.252 64.491 63.200 0.065 0.000 1.150 188 S HN 0.068 nan 8.310 nan 0.000 0.478 189 K N -0.034 120.389 120.400 0.038 0.000 2.365 189 K HA 0.098 4.432 4.320 0.023 0.000 0.199 189 K C 1.079 177.707 176.600 0.048 0.000 1.045 189 K CA 0.612 56.919 56.287 0.034 0.000 0.962 189 K CB -0.654 31.860 32.500 0.023 0.000 0.759 189 K HN 0.409 nan 8.250 nan 0.000 0.469 190 L N 0.504 121.767 121.223 0.067 0.000 2.446 190 L HA 0.107 4.460 4.340 0.023 0.000 0.219 190 L C 0.521 177.472 176.870 0.135 0.000 1.116 190 L CA 0.981 55.867 54.840 0.076 0.000 0.844 190 L CB -0.600 41.496 42.059 0.062 0.000 0.970 190 L HN 0.340 nan 8.230 nan 0.000 0.457 191 H N -0.163 118.916 119.070 0.015 0.000 3.018 191 H HA 0.439 5.010 4.556 0.024 0.000 0.334 191 H C -0.998 174.345 175.328 0.024 0.000 0.983 191 H CA -0.596 55.464 56.048 0.020 0.000 1.363 191 H CB 1.101 30.877 29.762 0.023 0.000 1.668 191 H HN 0.208 nan 8.280 nan 0.000 0.513 192 E N 3.867 124.187 120.200 0.201 0.000 2.392 192 E HA 0.435 4.799 4.350 0.023 0.000 0.269 192 E C -1.131 175.529 176.600 0.101 0.000 0.924 192 E CA -1.147 55.285 56.400 0.053 0.000 0.784 192 E CB 2.760 32.484 29.700 0.041 0.000 1.292 192 E HN 0.690 nan 8.360 nan 0.000 0.447 193 E N -0.326 119.900 120.200 0.044 0.000 2.423 193 E HA 0.586 4.950 4.350 0.023 0.000 0.280 193 E C -1.344 175.291 176.600 0.059 0.000 1.030 193 E CA -1.064 55.380 56.400 0.073 0.000 0.812 193 E CB 2.008 31.764 29.700 0.094 0.000 1.313 193 E HN 0.353 nan 8.360 nan 0.000 0.456 194 T N 0.859 115.448 114.554 0.058 0.000 2.928 194 T HA 0.462 4.825 4.350 0.023 0.000 0.296 194 T C -1.127 173.589 174.700 0.027 0.000 1.000 194 T CA -0.638 61.489 62.100 0.045 0.000 0.989 194 T CB 1.481 70.366 68.868 0.028 0.000 1.005 194 T HN 0.366 nan 8.240 nan 0.000 0.442 195 V N 4.314 124.249 119.914 0.035 0.000 2.448 195 V HA 0.603 4.737 4.120 0.023 0.000 0.295 195 V C -0.087 176.003 176.094 -0.006 0.000 1.025 195 V CA -0.984 61.284 62.300 -0.054 0.000 0.859 195 V CB 1.621 33.337 31.823 -0.177 0.000 0.988 195 V HN 0.719 nan 8.190 nan 0.000 0.431 196 R N 2.744 123.224 120.500 -0.033 0.000 2.711 196 R HA 0.904 5.257 4.340 0.023 0.000 0.284 196 R C 0.110 176.407 176.300 -0.006 0.000 0.968 196 R CA -0.450 55.648 56.100 -0.003 0.000 0.924 196 R CB 2.365 32.664 30.300 -0.001 0.000 1.162 196 R HN 1.018 nan 8.270 nan 0.000 0.465 197 G N 0.346 109.156 108.800 0.017 0.000 2.345 197 G HA2 0.008 3.981 3.960 0.023 0.000 0.285 197 G HA3 0.008 3.981 3.960 0.023 0.000 0.285 197 G C -1.063 173.861 174.900 0.040 0.000 1.297 197 G CA -0.513 44.600 45.100 0.022 0.000 0.875 197 G HN 0.607 nan 8.290 nan 0.000 0.506 198 S N -0.701 115.026 115.700 0.045 0.000 2.632 198 S HA 0.530 5.013 4.470 0.023 0.000 0.267 198 S C 1.721 176.369 174.600 0.079 0.000 1.276 198 S CA -0.074 58.160 58.200 0.057 0.000 0.998 198 S CB 1.195 64.427 63.200 0.053 0.000 0.953 198 S HN 0.820 nan 8.310 nan 0.000 0.547 199 L N 1.093 122.375 121.223 0.097 0.000 2.051 199 L HA -0.210 4.144 4.340 0.023 0.000 0.214 199 L C 3.075 180.016 176.870 0.118 0.000 1.076 199 L CA 1.928 56.845 54.840 0.129 0.000 0.758 199 L CB -1.195 40.965 42.059 0.167 0.000 0.890 199 L HN 0.959 nan 8.230 nan 0.000 0.433 200 A N -0.289 122.588 122.820 0.095 0.000 1.877 200 A HA -0.250 4.083 4.320 0.023 0.000 0.216 200 A C 2.160 179.788 177.584 0.074 0.000 1.186 200 A CA 1.895 53.979 52.037 0.079 0.000 0.620 200 A CB -0.511 18.526 19.000 0.062 0.000 0.822 200 A HN 0.452 nan 8.150 nan 0.000 0.443 201 E N -0.847 119.393 120.200 0.066 0.000 2.085 201 E HA -0.182 4.181 4.350 0.023 0.000 0.194 201 E C 1.885 178.528 176.600 0.071 0.000 0.994 201 E CA 1.129 57.562 56.400 0.055 0.000 0.801 201 E CB -0.188 29.535 29.700 0.039 0.000 0.743 201 E HN 0.401 nan 8.360 nan 0.000 0.453 202 L N 0.569 121.854 121.223 0.102 0.000 2.027 202 L HA -0.158 4.196 4.340 0.023 0.000 0.206 202 L C 2.146 179.166 176.870 0.250 0.000 1.074 202 L CA 1.467 56.413 54.840 0.176 0.000 0.745 202 L CB -0.608 41.588 42.059 0.229 0.000 0.898 202 L HN 0.196 nan 8.230 nan 0.000 0.433 203 I N -0.578 120.107 120.570 0.192 0.000 2.208 203 I HA -0.348 3.835 4.170 0.023 0.000 0.245 203 I C 2.513 178.705 176.117 0.125 0.000 1.097 203 I CA 1.643 63.044 61.300 0.169 0.000 1.363 203 I CB -0.290 37.778 38.000 0.114 0.000 1.051 203 I HN 0.386 nan 8.210 nan 0.000 0.413 204 E N 0.274 120.522 120.200 0.081 0.000 2.110 204 E HA -0.319 4.045 4.350 0.023 0.000 0.193 204 E C 2.116 178.709 176.600 -0.012 0.000 0.988 204 E CA 1.504 57.925 56.400 0.035 0.000 0.804 204 E CB -0.109 29.605 29.700 0.025 0.000 0.745 204 E HN 0.594 nan 8.360 nan 0.000 0.458 205 H N -1.253 117.726 119.070 -0.151 0.000 2.326 205 H HA -0.083 4.486 4.556 0.022 0.000 0.301 205 H C 1.106 176.158 175.328 -0.460 0.000 1.081 205 H CA 1.950 57.779 56.048 -0.365 0.000 1.334 205 H CB -0.052 29.367 29.762 -0.571 0.000 1.385 205 H HN 0.188 nan 8.280 nan 0.000 0.504 206 F N -0.257 119.789 119.950 0.159 0.000 2.811 206 F HA 0.050 4.594 4.527 0.028 0.000 0.301 206 F C 2.108 177.921 175.800 0.021 0.000 1.151 206 F CA 0.645 58.700 58.000 0.092 0.000 1.412 206 F CB -0.064 38.993 39.000 0.095 0.000 1.113 206 F HN 0.153 nan 8.300 nan 0.000 0.579 207 T N -0.889 113.716 114.554 0.086 0.000 3.014 207 T HA 0.042 4.406 4.350 0.023 0.000 0.263 207 T C 2.189 176.891 174.700 0.004 0.000 1.078 207 T CA 1.092 63.221 62.100 0.049 0.000 1.135 207 T CB -0.060 68.826 68.868 0.030 0.000 0.895 207 T HN 0.282 nan 8.240 nan 0.000 0.480 208 A N 1.468 124.253 122.820 -0.059 0.000 2.169 208 A HA 0.272 4.605 4.320 0.023 0.000 0.210 208 A C 1.484 179.017 177.584 -0.085 0.000 1.168 208 A CA 0.330 52.313 52.037 -0.090 0.000 0.813 208 A CB -0.144 18.762 19.000 -0.157 0.000 0.861 208 A HN 0.519 nan 8.150 nan 0.000 0.481 209 T N -1.218 113.294 114.554 -0.070 0.000 2.937 209 T HA 0.536 4.899 4.350 0.023 0.000 0.283 209 T C -0.499 174.238 174.700 0.061 0.000 1.012 209 T CA -0.912 61.178 62.100 -0.016 0.000 0.997 209 T CB 0.974 69.831 68.868 -0.018 0.000 1.136 209 T HN 0.328 nan 8.240 nan 0.000 0.551 210 E N 1.233 121.473 120.200 0.066 0.000 2.259 210 E HA 0.368 4.732 4.350 0.023 0.000 0.281 210 E C -2.619 174.038 176.600 0.095 0.000 1.027 210 E CA -1.974 54.468 56.400 0.068 0.000 0.838 210 E CB 0.125 29.855 29.700 0.049 0.000 1.066 210 E HN 0.402 nan 8.360 nan 0.000 0.401 211 P HA 0.186 nan 4.420 nan 0.000 0.281 211 P C -0.959 176.375 177.300 0.055 0.000 1.252 211 P CA -0.312 62.833 63.100 0.074 0.000 0.778 211 P CB 0.565 32.306 31.700 0.068 0.000 0.895 212 R N 1.333 121.856 120.500 0.039 0.000 2.765 212 R HA 0.752 5.105 4.340 0.023 0.000 0.277 212 R C -0.658 175.643 176.300 0.002 0.000 1.028 212 R CA -0.816 55.298 56.100 0.025 0.000 0.860 212 R CB 0.267 30.582 30.300 0.025 0.000 1.270 212 R HN 0.695 nan 8.270 nan 0.000 0.484 213 G N 0.579 109.377 108.800 -0.004 0.000 2.746 213 G HA2 -0.106 3.868 3.960 0.023 0.000 0.685 213 G HA3 -0.106 3.868 3.960 0.023 0.000 0.685 213 G C -1.227 173.665 174.900 -0.014 0.000 1.350 213 G CA -0.579 44.509 45.100 -0.020 0.000 0.837 213 G HN 0.749 nan 8.290 nan 0.000 0.564 214 E N -0.636 119.553 120.200 -0.019 0.000 2.259 214 E HA 0.533 4.896 4.350 0.023 0.000 0.281 214 E C -0.015 176.568 176.600 -0.028 0.000 1.027 214 E CA -0.317 56.071 56.400 -0.020 0.000 0.838 214 E CB 1.391 31.071 29.700 -0.034 0.000 1.066 214 E HN 0.433 nan 8.360 nan 0.000 0.401 215 I N 2.750 123.305 120.570 -0.026 0.000 2.433 215 I HA 0.250 4.434 4.170 0.023 0.000 0.292 215 I C -0.784 175.353 176.117 0.033 0.000 1.001 215 I CA -0.813 60.471 61.300 -0.027 0.000 1.119 215 I CB 1.820 39.775 38.000 -0.075 0.000 1.289 215 I HN 0.183 nan 8.210 nan 0.000 0.438 216 V N 7.040 126.993 119.914 0.065 0.000 2.540 216 V HA 0.501 4.635 4.120 0.023 0.000 0.302 216 V C -0.185 175.959 176.094 0.083 0.000 1.035 216 V CA -0.562 61.825 62.300 0.144 0.000 0.873 216 V CB 1.919 33.860 31.823 0.197 0.000 0.992 216 V HN 0.449 nan 8.190 nan 0.000 0.428 217 I N 4.613 125.255 120.570 0.120 0.000 2.362 217 I HA 0.462 4.646 4.170 0.023 0.000 0.289 217 I C -0.549 175.668 176.117 0.167 0.000 0.994 217 I CA -0.790 60.597 61.300 0.145 0.000 1.158 217 I CB 1.856 39.977 38.000 0.201 0.000 1.315 217 I HN 0.264 nan 8.210 nan 0.000 0.451 218 V N 7.134 127.103 119.914 0.092 0.000 2.370 218 V HA 0.351 4.485 4.120 0.023 0.000 0.279 218 V C -0.317 175.802 176.094 0.042 0.000 1.029 218 V CA -0.588 61.733 62.300 0.035 0.000 0.870 218 V CB 1.640 33.458 31.823 -0.009 0.000 0.984 218 V HN 0.424 nan 8.190 nan 0.000 0.451 219 L N 5.447 126.680 121.223 0.016 0.000 2.325 219 L HA 0.845 5.199 4.340 0.023 0.000 0.281 219 L C 0.480 177.295 176.870 -0.091 0.000 1.004 219 L CA -0.243 54.567 54.840 -0.051 0.000 0.823 219 L CB 1.232 43.226 42.059 -0.108 0.000 1.236 219 L HN 0.733 nan 8.230 nan 0.000 0.415 220 A N 3.699 126.479 122.820 -0.067 0.000 2.498 220 A HA 0.545 4.879 4.320 0.023 0.000 0.239 220 A C 0.710 178.262 177.584 -0.053 0.000 1.068 220 A CA 0.333 52.347 52.037 -0.039 0.000 0.766 220 A CB -0.264 18.729 19.000 -0.011 0.000 1.003 220 A HN 0.965 nan 8.150 nan 0.000 0.497 221 G N 0.414 109.205 108.800 -0.015 0.000 2.616 221 G HA2 0.461 4.434 3.960 0.023 0.000 0.268 221 G HA3 0.461 4.434 3.960 0.023 0.000 0.268 221 G C 0.111 175.012 174.900 0.003 0.000 1.213 221 G CA -0.921 44.178 45.100 -0.001 0.000 0.926 221 G HN 0.785 nan 8.290 nan 0.000 0.523 222 I N 0.525 121.069 120.570 -0.045 0.000 2.821 222 I HA -0.127 4.057 4.170 0.023 0.000 0.294 222 I C 1.560 177.678 176.117 0.002 0.000 1.210 222 I CA 0.251 61.502 61.300 -0.081 0.000 1.430 222 I CB 0.607 38.411 38.000 -0.325 0.000 1.356 222 I HN 0.721 nan 8.210 nan 0.000 0.563 223 D N 4.522 124.947 120.400 0.042 0.000 2.133 223 D HA -0.198 4.456 4.640 0.023 0.000 0.192 223 D C 0.685 177.060 176.300 0.125 0.000 1.001 223 D CA 1.613 55.655 54.000 0.071 0.000 0.844 223 D CB 0.117 40.950 40.800 0.056 0.000 0.944 223 D HN 0.600 nan 8.370 nan 0.000 0.447 224 D N 0.000 120.521 120.400 0.202 0.000 6.856 224 D HA 0.000 4.654 4.640 0.023 0.000 0.175 224 D CA 0.000 54.141 54.000 0.235 0.000 0.868 224 D CB 0.000 40.946 40.800 0.243 0.000 0.688 224 D HN 0.000 nan 8.370 nan 0.000 0.683