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 2of5_1_A DATA FIRST_RESID 109 DATA SEQUENCE HILNSSPSDR QINQLAQRLG PEWEPMVLSL GLSQTDIYRC KANHPHNVQS DATA SEQUENCE QVVEAFIRWR QRFGKQATFQ SLHNGLRAVE VDPSLLLHML E 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 109 H HA 0.000 nan 4.556 nan 0.000 0.296 109 H C 0.000 175.327 175.328 -0.002 0.000 0.993 109 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 109 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 110 I N 1.092 121.248 120.570 -0.689 0.000 4.922 110 I HA 0.231 4.402 4.170 0.000 0.000 0.331 110 I C 0.761 176.701 176.117 -0.296 0.000 1.260 110 I CA 0.075 61.103 61.300 -0.454 0.000 1.366 110 I CB 0.359 38.021 38.000 -0.562 0.000 1.386 110 I HN 0.044 nan 8.210 nan 0.000 0.483 111 L N 1.036 122.047 121.223 -0.353 0.000 2.622 111 L HA 0.011 4.351 4.340 0.000 0.000 0.233 111 L C 0.722 177.640 176.870 0.080 0.000 1.156 111 L CA 0.780 55.587 54.840 -0.055 0.000 0.866 111 L CB -0.694 41.355 42.059 -0.016 0.000 0.980 111 L HN 0.229 nan 8.230 nan 0.000 0.448 112 N N -0.337 118.390 118.700 0.046 0.000 2.338 112 N HA 0.043 4.784 4.740 0.000 0.000 0.251 112 N C -0.379 175.173 175.510 0.069 0.000 1.199 112 N CA -0.169 52.922 53.050 0.067 0.000 0.879 112 N CB 0.608 39.124 38.487 0.049 0.000 1.159 112 N HN 0.151 nan 8.380 nan 0.000 0.514 113 S N -1.424 114.350 115.700 0.123 0.000 2.566 113 S HA 0.672 5.142 4.470 0.000 0.000 0.298 113 S C -0.109 174.564 174.600 0.121 0.000 1.083 113 S CA -0.799 57.468 58.200 0.112 0.000 0.978 113 S CB 1.463 64.735 63.200 0.121 0.000 1.073 113 S HN 0.131 nan 8.310 nan 0.000 0.491 114 S N 1.507 117.208 115.700 0.002 0.000 2.610 114 S HA 0.603 5.073 4.470 0.000 0.000 0.273 114 S C -2.585 171.930 174.600 -0.141 0.000 1.274 114 S CA -1.181 56.943 58.200 -0.127 0.000 1.023 114 S CB 0.110 63.218 63.200 -0.154 0.000 0.962 114 S HN 0.746 nan 8.310 nan 0.000 0.523 115 P HA 0.192 nan 4.420 nan 0.000 0.276 115 P C 0.160 177.416 177.300 -0.074 0.000 1.230 115 P CA -0.332 62.594 63.100 -0.290 0.000 0.776 115 P CB 1.004 32.337 31.700 -0.613 0.000 0.888 116 S N 2.012 117.722 115.700 0.016 0.000 2.626 116 S HA 0.072 4.542 4.470 0.000 0.000 0.257 116 S C 0.927 175.531 174.600 0.007 0.000 1.288 116 S CA -0.156 58.054 58.200 0.017 0.000 0.980 116 S CB 0.167 63.389 63.200 0.037 0.000 0.975 116 S HN 0.401 nan 8.310 nan 0.000 0.577 117 D N 0.423 120.830 120.400 0.012 0.000 2.123 117 D HA -0.083 4.558 4.640 0.000 0.000 0.200 117 D C 1.965 178.272 176.300 0.011 0.000 0.976 117 D CA 0.955 54.962 54.000 0.012 0.000 0.831 117 D CB -0.434 40.373 40.800 0.013 0.000 0.974 117 D HN 0.633 nan 8.370 nan 0.000 0.469 118 R N 0.785 121.294 120.500 0.016 0.000 2.211 118 R HA -0.169 4.171 4.340 0.000 0.000 0.240 118 R C 1.869 178.181 176.300 0.020 0.000 1.144 118 R CA 1.227 57.337 56.100 0.016 0.000 0.992 118 R CB 0.150 30.462 30.300 0.020 0.000 0.869 118 R HN 0.352 nan 8.270 nan 0.000 0.462 119 Q N -0.182 119.634 119.800 0.026 0.000 2.063 119 Q HA -0.003 4.337 4.340 0.000 0.000 0.194 119 Q C 2.252 178.243 176.000 -0.014 0.000 0.974 119 Q CA 0.960 56.784 55.803 0.036 0.000 0.827 119 Q CB -0.075 28.719 28.738 0.093 0.000 0.902 119 Q HN 0.312 nan 8.270 nan 0.000 0.462 120 I N 2.074 122.615 120.570 -0.049 0.000 2.300 120 I HA -0.338 3.833 4.170 0.000 0.000 0.252 120 I C 2.185 178.280 176.117 -0.037 0.000 1.119 120 I CA 1.140 62.382 61.300 -0.096 0.000 1.384 120 I CB -0.515 37.468 38.000 -0.028 0.000 1.062 120 I HN 0.311 nan 8.210 nan 0.000 0.426 121 N N 1.258 119.950 118.700 -0.012 0.000 2.022 121 N HA -0.233 4.507 4.740 0.000 0.000 0.194 121 N C 1.847 177.352 175.510 -0.009 0.000 1.057 121 N CA 1.797 54.843 53.050 -0.007 0.000 0.849 121 N CB -0.253 38.232 38.487 -0.004 0.000 1.044 121 N HN 0.301 nan 8.380 nan 0.000 0.424 122 Q N -0.655 119.142 119.800 -0.005 0.000 2.197 122 Q HA -0.175 4.166 4.340 0.000 0.000 0.207 122 Q C 1.934 177.932 176.000 -0.004 0.000 0.984 122 Q CA 1.190 56.993 55.803 -0.000 0.000 0.869 122 Q CB -0.257 28.486 28.738 0.009 0.000 0.906 122 Q HN 0.413 nan 8.270 nan 0.000 0.426 123 L N 0.551 121.754 121.223 -0.032 0.000 2.005 123 L HA -0.101 4.239 4.340 0.000 0.000 0.207 123 L C 2.203 179.068 176.870 -0.007 0.000 1.072 123 L CA 2.238 57.038 54.840 -0.065 0.000 0.744 123 L CB -0.996 40.925 42.059 -0.231 0.000 0.895 123 L HN 0.085 nan 8.230 nan 0.000 0.433 124 A N -0.948 121.889 122.820 0.028 0.000 1.883 124 A HA -0.288 4.032 4.320 0.000 0.000 0.217 124 A C 2.169 179.766 177.584 0.022 0.000 1.186 124 A CA 1.956 54.036 52.037 0.071 0.000 0.624 124 A CB -0.734 18.278 19.000 0.020 0.000 0.822 124 A HN 0.695 nan 8.150 nan 0.000 0.444 125 Q N -0.822 118.982 119.800 0.008 0.000 2.047 125 Q HA -0.240 4.100 4.340 0.000 0.000 0.211 125 Q C 2.124 178.141 176.000 0.028 0.000 1.005 125 Q CA 2.051 57.860 55.803 0.010 0.000 0.866 125 Q CB -0.242 28.500 28.738 0.006 0.000 0.938 125 Q HN 0.601 nan 8.270 nan 0.000 0.414 126 R N 0.031 120.551 120.500 0.032 0.000 2.339 126 R HA 0.092 4.432 4.340 0.000 0.000 0.199 126 R C 0.083 176.420 176.300 0.062 0.000 1.018 126 R CA 0.014 56.140 56.100 0.043 0.000 1.036 126 R CB 0.002 30.327 30.300 0.042 0.000 0.899 126 R HN 0.182 nan 8.270 nan 0.000 0.473 127 L N -0.516 120.757 121.223 0.083 0.000 2.312 127 L HA 0.270 4.610 4.340 0.000 0.000 0.281 127 L C 1.254 178.215 176.870 0.151 0.000 1.070 127 L CA -0.531 54.386 54.840 0.129 0.000 0.805 127 L CB 1.592 43.770 42.059 0.197 0.000 1.174 127 L HN 0.118 nan 8.230 nan 0.000 0.434 128 G N 2.360 111.247 108.800 0.145 0.000 3.142 128 G HA2 0.163 4.123 3.960 0.000 0.000 0.178 128 G HA3 0.163 4.123 3.960 0.000 0.000 0.178 128 G C -1.659 173.355 174.900 0.190 0.000 1.941 128 G CA 0.222 45.402 45.100 0.135 0.000 0.902 128 G HN 0.560 nan 8.290 nan 0.000 0.517 129 P HA 0.200 nan 4.420 nan 0.000 0.281 129 P C 0.385 177.588 177.300 -0.161 0.000 1.291 129 P CA 0.517 63.594 63.100 -0.038 0.000 0.906 129 P CB 0.849 32.520 31.700 -0.048 0.000 1.388 130 E N 0.447 120.622 120.200 -0.040 0.000 2.418 130 E HA -0.127 4.223 4.350 0.000 0.000 0.197 130 E C 1.937 178.522 176.600 -0.026 0.000 1.026 130 E CA 0.671 57.039 56.400 -0.053 0.000 0.862 130 E CB -1.381 28.321 29.700 0.003 0.000 0.799 130 E HN 0.522 nan 8.360 nan 0.000 0.518 131 W N 2.087 123.360 121.300 -0.044 0.000 2.342 131 W HA -0.164 4.496 4.660 0.000 0.000 0.297 131 W C 0.905 177.339 176.519 -0.141 0.000 1.213 131 W CA 0.986 58.283 57.345 -0.080 0.000 1.251 131 W CB -0.473 28.924 29.460 -0.106 0.000 1.136 131 W HN -0.007 nan 8.180 nan 0.000 0.526 132 E N 1.453 121.141 120.200 -0.854 0.000 2.048 132 E HA -0.218 4.132 4.350 0.000 0.000 0.202 132 E C 0.016 176.410 176.600 -0.344 0.000 1.021 132 E CA 2.365 58.210 56.400 -0.926 0.000 0.825 132 E CB -1.920 27.243 29.700 -0.895 0.000 0.756 132 E HN 0.294 nan 8.360 nan 0.000 0.454 133 P HA -0.131 nan 4.420 nan 0.000 0.215 133 P C 1.846 179.103 177.300 -0.071 0.000 1.157 133 P CA 1.216 64.238 63.100 -0.129 0.000 0.859 133 P CB -0.240 31.396 31.700 -0.106 0.000 0.786 134 M N 0.353 119.934 119.600 -0.032 0.000 2.116 134 M HA -0.196 4.285 4.480 0.000 0.000 0.255 134 M C 1.586 177.872 176.300 -0.024 0.000 1.075 134 M CA 2.306 57.606 55.300 -0.000 0.000 1.087 134 M CB -0.568 32.080 32.600 0.080 0.000 1.340 134 M HN -0.110 nan 8.290 nan 0.000 0.402 135 V N -2.020 117.883 119.914 -0.019 0.000 2.788 135 V HA -0.087 4.033 4.120 0.000 0.000 0.251 135 V C 2.070 178.151 176.094 -0.022 0.000 1.068 135 V CA 1.126 63.393 62.300 -0.054 0.000 1.090 135 V CB -0.946 30.839 31.823 -0.064 0.000 0.710 135 V HN 0.567 nan 8.190 nan 0.000 0.467 136 L N 1.852 123.055 121.223 -0.034 0.000 2.201 136 L HA -0.067 4.273 4.340 0.000 0.000 0.212 136 L C 2.797 179.664 176.870 -0.004 0.000 1.105 136 L CA 1.712 56.539 54.840 -0.022 0.000 0.775 136 L CB -0.365 41.661 42.059 -0.056 0.000 0.913 136 L HN 0.641 nan 8.230 nan 0.000 0.440 137 S N -1.193 114.493 115.700 -0.024 0.000 2.527 137 S HA 0.023 4.493 4.470 0.000 0.000 0.222 137 S C 1.650 176.230 174.600 -0.033 0.000 0.985 137 S CA 0.200 58.387 58.200 -0.023 0.000 0.921 137 S CB -0.066 63.114 63.200 -0.033 0.000 0.772 137 S HN 0.385 nan 8.310 nan 0.000 0.529 138 L N 0.175 121.366 121.223 -0.053 0.000 2.554 138 L HA 0.396 4.736 4.340 0.000 0.000 0.225 138 L C 1.911 178.787 176.870 0.009 0.000 1.104 138 L CA 0.650 55.431 54.840 -0.099 0.000 0.866 138 L CB 0.260 42.098 42.059 -0.368 0.000 1.047 138 L HN 0.633 nan 8.230 nan 0.000 0.468 139 G N -0.655 108.219 108.800 0.124 0.000 2.705 139 G HA2 -0.153 3.808 3.960 0.000 0.000 0.193 139 G HA3 -0.153 3.808 3.960 0.000 0.000 0.193 139 G C 0.289 175.405 174.900 0.361 0.000 1.015 139 G CA -0.510 44.784 45.100 0.324 0.000 0.743 139 G HN 0.062 nan 8.290 nan 0.000 0.476 140 L N 2.028 123.426 121.223 0.291 0.000 2.468 140 L HA 0.597 4.937 4.340 0.000 0.000 0.253 140 L C 1.292 178.217 176.870 0.092 0.000 1.237 140 L CA 0.143 55.098 54.840 0.192 0.000 0.823 140 L CB 0.598 42.746 42.059 0.149 0.000 1.124 140 L HN 0.446 nan 8.230 nan 0.000 0.504 141 S N -1.303 114.421 115.700 0.040 0.000 2.704 141 S HA 0.250 4.720 4.470 0.000 0.000 0.305 141 S C 0.454 174.996 174.600 -0.097 0.000 1.107 141 S CA -0.849 57.346 58.200 -0.008 0.000 0.993 141 S CB 1.830 65.035 63.200 0.008 0.000 1.110 141 S HN 0.573 nan 8.310 nan 0.000 0.534 142 Q N 0.657 120.373 119.800 -0.140 0.000 2.135 142 Q HA -0.105 4.236 4.340 0.000 0.000 0.204 142 Q C 1.978 177.633 176.000 -0.576 0.000 0.981 142 Q CA 2.103 57.694 55.803 -0.354 0.000 0.856 142 Q CB -1.041 27.576 28.738 -0.201 0.000 0.902 142 Q HN 0.883 nan 8.270 nan 0.000 0.425 143 T N 1.720 116.159 114.554 -0.192 0.000 2.607 143 T HA -0.167 4.183 4.350 0.000 0.000 0.267 143 T C 1.279 175.941 174.700 -0.063 0.000 1.049 143 T CA 1.597 63.683 62.100 -0.023 0.000 1.162 143 T CB -0.345 68.562 68.868 0.064 0.000 0.863 143 T HN 0.311 nan 8.240 nan 0.000 0.424 144 D N 0.871 121.242 120.400 -0.049 0.000 2.203 144 D HA -0.103 4.537 4.640 0.000 0.000 0.199 144 D C 2.036 178.321 176.300 -0.025 0.000 0.997 144 D CA 1.014 55.009 54.000 -0.008 0.000 0.863 144 D CB -0.309 40.504 40.800 0.021 0.000 0.928 144 D HN 0.439 nan 8.370 nan 0.000 0.458 145 I N 0.140 120.630 120.570 -0.134 0.000 2.163 145 I HA -0.280 3.890 4.170 0.000 0.000 0.240 145 I C 2.279 178.383 176.117 -0.022 0.000 1.081 145 I CA 0.867 62.117 61.300 -0.083 0.000 1.353 145 I CB -0.550 37.309 38.000 -0.235 0.000 1.054 145 I HN -0.063 nan 8.210 nan 0.000 0.407 146 Y N 1.354 121.694 120.300 0.065 0.000 2.193 146 Y HA -0.240 4.310 4.550 0.000 0.000 0.285 146 Y C 2.732 178.665 175.900 0.054 0.000 1.166 146 Y CA 1.094 59.223 58.100 0.049 0.000 1.181 146 Y CB -1.055 37.420 38.460 0.026 0.000 0.976 146 Y HN 0.070 nan 8.280 nan 0.000 0.520 147 R N -1.198 119.408 120.500 0.177 0.000 2.096 147 R HA -0.161 4.179 4.340 0.000 0.000 0.235 147 R C 2.278 178.649 176.300 0.117 0.000 1.127 147 R CA 1.567 57.741 56.100 0.123 0.000 0.968 147 R CB -0.736 29.616 30.300 0.087 0.000 0.861 147 R HN 0.341 nan 8.270 nan 0.000 0.440 148 C N 0.288 119.655 119.300 0.111 0.000 2.457 148 C HA -0.008 4.452 4.460 0.000 0.000 0.278 148 C C 2.329 177.409 174.990 0.151 0.000 1.309 148 C CA 0.497 59.578 59.018 0.105 0.000 1.735 148 C CB -0.446 27.309 27.740 0.025 0.000 1.992 148 C HN 0.446 nan 8.230 nan 0.000 0.493 149 K N 1.158 121.660 120.400 0.170 0.000 2.062 149 K HA -0.047 4.274 4.320 0.000 0.000 0.205 149 K C 2.287 178.956 176.600 0.117 0.000 1.051 149 K CA 1.392 57.780 56.287 0.167 0.000 0.941 149 K CB -0.293 32.331 32.500 0.207 0.000 0.719 149 K HN 0.454 nan 8.250 nan 0.000 0.440 150 A N 2.238 125.127 122.820 0.115 0.000 1.865 150 A HA -0.189 4.131 4.320 0.000 0.000 0.217 150 A C 1.761 179.362 177.584 0.027 0.000 1.191 150 A CA 1.642 53.715 52.037 0.061 0.000 0.623 150 A CB -0.516 18.525 19.000 0.069 0.000 0.826 150 A HN 0.246 nan 8.150 nan 0.000 0.444 151 N N -0.387 118.350 118.700 0.061 0.000 2.520 151 N HA -0.072 4.668 4.740 0.000 0.000 0.185 151 N C -0.483 174.873 175.510 -0.256 0.000 1.068 151 N CA 0.888 53.920 53.050 -0.029 0.000 0.911 151 N CB -0.173 38.352 38.487 0.064 0.000 0.961 151 N HN 0.674 nan 8.380 nan 0.000 0.446 152 H N -1.471 117.591 119.070 -0.013 0.000 2.562 152 H HA 0.167 4.723 4.556 0.000 0.000 0.230 152 H C -1.697 173.597 175.328 -0.056 0.000 1.415 152 H CA -1.148 54.888 56.048 -0.019 0.000 1.454 152 H CB 1.371 31.125 29.762 -0.014 0.000 1.716 152 H HN 0.018 nan 8.280 nan 0.000 0.538 153 P HA -0.192 nan 4.420 nan 0.000 0.215 153 P C -0.071 177.036 177.300 -0.321 0.000 1.157 153 P CA 1.410 64.342 63.100 -0.280 0.000 0.868 153 P CB 0.562 31.942 31.700 -0.532 0.000 0.788 154 H N 0.417 119.525 119.070 0.064 0.000 2.690 154 H HA 0.383 4.939 4.556 0.000 0.000 0.280 154 H C 0.182 175.553 175.328 0.071 0.000 1.138 154 H CA -0.273 55.809 56.048 0.057 0.000 1.241 154 H CB -0.146 29.638 29.762 0.037 0.000 1.394 154 H HN 0.195 nan 8.280 nan 0.000 0.489 155 N N 3.057 121.840 118.700 0.139 0.000 5.768 155 N HA -0.143 4.597 4.740 0.000 0.000 0.225 155 N C 0.281 175.832 175.510 0.067 0.000 0.858 155 N CA -0.009 53.105 53.050 0.106 0.000 1.419 155 N CB -0.721 37.840 38.487 0.124 0.000 1.718 155 N HN 0.200 nan 8.380 nan 0.000 0.899 156 V N 1.913 121.865 119.914 0.062 0.000 2.282 156 V HA -0.308 3.812 4.120 0.000 0.000 0.249 156 V C 2.522 178.581 176.094 -0.057 0.000 1.057 156 V CA 2.758 65.088 62.300 0.049 0.000 1.032 156 V CB -0.407 31.482 31.823 0.110 0.000 0.645 156 V HN 0.734 nan 8.190 nan 0.000 0.447 157 Q N 0.804 120.576 119.800 -0.047 0.000 2.045 157 Q HA -0.295 4.045 4.340 0.000 0.000 0.215 157 Q C 2.262 178.150 176.000 -0.188 0.000 1.026 157 Q CA 3.002 58.748 55.803 -0.095 0.000 0.885 157 Q CB -0.900 27.812 28.738 -0.043 0.000 0.984 157 Q HN 0.615 nan 8.270 nan 0.000 0.414 158 S N 0.136 115.728 115.700 -0.180 0.000 2.370 158 S HA -0.242 4.228 4.470 0.000 0.000 0.226 158 S C 1.836 176.142 174.600 -0.490 0.000 1.033 158 S CA 1.456 59.452 58.200 -0.340 0.000 1.011 158 S CB -0.384 62.604 63.200 -0.354 0.000 0.852 158 S HN 0.501 nan 8.310 nan 0.000 0.457 159 Q N 0.397 119.979 119.800 -0.364 0.000 2.096 159 Q HA -0.151 4.189 4.340 0.000 0.000 0.208 159 Q C 2.329 177.941 176.000 -0.646 0.000 0.993 159 Q CA 1.759 57.352 55.803 -0.350 0.000 0.862 159 Q CB -0.601 28.065 28.738 -0.120 0.000 0.915 159 Q HN 0.450 nan 8.270 nan 0.000 0.416 160 V N 0.236 119.640 119.914 -0.850 0.000 2.270 160 V HA -0.223 3.897 4.120 0.000 0.000 0.245 160 V C 2.344 178.079 176.094 -0.599 0.000 1.043 160 V CA 1.532 63.145 62.300 -1.145 0.000 1.014 160 V CB -0.742 30.486 31.823 -0.991 0.000 0.645 160 V HN 0.169 nan 8.190 nan 0.000 0.447 161 V N 0.380 120.101 119.914 -0.322 0.000 2.278 161 V HA -0.377 3.744 4.120 0.000 0.000 0.251 161 V C 2.514 178.534 176.094 -0.123 0.000 1.062 161 V CA 2.643 64.870 62.300 -0.122 0.000 1.038 161 V CB -0.689 31.060 31.823 -0.123 0.000 0.646 161 V HN 0.730 nan 8.190 nan 0.000 0.447 162 E N 0.156 120.211 120.200 -0.241 0.000 2.072 162 E HA -0.191 4.160 4.350 0.000 0.000 0.191 162 E C 2.246 178.772 176.600 -0.124 0.000 0.985 162 E CA 1.208 57.516 56.400 -0.154 0.000 0.801 162 E CB -0.316 29.280 29.700 -0.174 0.000 0.750 162 E HN 0.541 nan 8.360 nan 0.000 0.452 163 A N 0.361 123.010 122.820 -0.285 0.000 1.917 163 A HA -0.200 4.120 4.320 0.000 0.000 0.219 163 A C 1.895 179.372 177.584 -0.179 0.000 1.182 163 A CA 1.571 53.428 52.037 -0.299 0.000 0.633 163 A CB -0.881 17.747 19.000 -0.620 0.000 0.819 163 A HN 0.387 nan 8.150 nan 0.000 0.448 164 F N -0.078 119.840 119.950 -0.053 0.000 2.206 164 F HA -0.039 4.488 4.527 0.000 0.000 0.298 164 F C 2.227 178.168 175.800 0.235 0.000 1.090 164 F CA 0.288 58.334 58.000 0.078 0.000 1.323 164 F CB -0.362 38.622 39.000 -0.026 0.000 1.028 164 F HN 0.105 nan 8.300 nan 0.000 0.492 165 I N -0.148 120.589 120.570 0.278 0.000 2.127 165 I HA -0.272 3.898 4.170 0.000 0.000 0.241 165 I C 2.483 178.707 176.117 0.177 0.000 1.075 165 I CA 1.273 62.684 61.300 0.185 0.000 1.334 165 I CB -1.117 36.935 38.000 0.088 0.000 1.040 165 I HN 0.116 nan 8.210 nan 0.000 0.405 166 R N 0.011 120.604 120.500 0.155 0.000 2.113 166 R HA -0.262 4.078 4.340 0.000 0.000 0.244 166 R C 2.045 178.478 176.300 0.223 0.000 1.142 166 R CA 1.965 58.148 56.100 0.138 0.000 0.953 166 R CB -1.303 29.068 30.300 0.118 0.000 0.860 166 R HN 0.561 nan 8.270 nan 0.000 0.438 167 W N 2.087 123.475 121.300 0.147 0.000 2.332 167 W HA -0.223 4.437 4.660 0.000 0.000 0.321 167 W C 2.446 179.141 176.519 0.293 0.000 1.219 167 W CA 1.880 59.387 57.345 0.271 0.000 1.277 167 W CB -0.556 29.052 29.460 0.247 0.000 1.161 167 W HN -0.001 nan 8.180 nan 0.000 0.476 168 R N 0.396 120.871 120.500 -0.042 0.000 2.083 168 R HA -0.249 4.091 4.340 0.000 0.000 0.237 168 R C 2.160 178.317 176.300 -0.237 0.000 1.137 168 R CA 2.457 58.288 56.100 -0.448 0.000 0.951 168 R CB -0.840 29.351 30.300 -0.181 0.000 0.851 168 R HN 0.436 nan 8.270 nan 0.000 0.434 169 Q N -0.363 119.386 119.800 -0.085 0.000 2.119 169 Q HA -0.142 4.199 4.340 0.000 0.000 0.201 169 Q C 2.311 178.239 176.000 -0.121 0.000 0.972 169 Q CA 1.318 57.074 55.803 -0.080 0.000 0.847 169 Q CB -0.188 28.530 28.738 -0.034 0.000 0.903 169 Q HN 0.314 nan 8.270 nan 0.000 0.433 170 R N -0.017 120.403 120.500 -0.134 0.000 2.081 170 R HA -0.118 4.222 4.340 0.000 0.000 0.235 170 R C 1.328 177.329 176.300 -0.499 0.000 1.131 170 R CA 1.370 57.282 56.100 -0.314 0.000 0.960 170 R CB 0.066 30.137 30.300 -0.382 0.000 0.856 170 R HN 0.233 nan 8.270 nan 0.000 0.436 171 F N -0.645 119.164 119.950 -0.236 0.000 2.717 171 F HA 0.284 4.811 4.527 0.000 0.000 0.295 171 F C 1.805 177.458 175.800 -0.245 0.000 1.117 171 F CA 0.461 58.317 58.000 -0.240 0.000 1.361 171 F CB -0.010 38.797 39.000 -0.322 0.000 1.112 171 F HN 0.283 nan 8.300 nan 0.000 0.594 172 G N 2.202 110.925 108.800 -0.128 0.000 2.665 172 G HA2 -0.512 3.448 3.960 0.000 0.000 0.326 172 G HA3 -0.512 3.448 3.960 0.000 0.000 0.326 172 G C 1.443 176.262 174.900 -0.135 0.000 1.231 172 G CA 1.157 46.177 45.100 -0.134 0.000 0.992 172 G HN 0.437 nan 8.290 nan 0.000 0.549 173 K N -0.113 120.241 120.400 -0.077 0.000 2.077 173 K HA -0.242 4.078 4.320 0.000 0.000 0.213 173 K C 2.359 178.923 176.600 -0.061 0.000 1.051 173 K CA 2.445 58.698 56.287 -0.056 0.000 0.929 173 K CB -0.524 31.960 32.500 -0.026 0.000 0.715 173 K HN 0.655 nan 8.250 nan 0.000 0.451 174 Q N 0.474 120.248 119.800 -0.043 0.000 2.369 174 Q HA 0.057 4.398 4.340 0.000 0.000 0.206 174 Q C 0.577 176.505 176.000 -0.120 0.000 0.963 174 Q CA 0.643 56.425 55.803 -0.035 0.000 0.894 174 Q CB 0.055 28.813 28.738 0.033 0.000 0.965 174 Q HN 0.482 nan 8.270 nan 0.000 0.475 175 A N 2.376 125.005 122.820 -0.319 0.000 2.906 175 A HA 0.181 4.501 4.320 0.000 0.000 0.289 175 A C 0.258 177.653 177.584 -0.316 0.000 1.675 175 A CA -0.094 51.495 52.037 -0.747 0.000 1.372 175 A CB -0.667 17.384 19.000 -1.582 0.000 1.091 175 A HN 0.213 nan 8.150 nan 0.000 0.579 176 T N -2.708 111.857 114.554 0.019 0.000 2.940 176 T HA 0.552 4.902 4.350 0.000 0.000 0.288 176 T C 0.637 175.443 174.700 0.177 0.000 1.033 176 T CA -0.554 61.592 62.100 0.077 0.000 1.033 176 T CB 0.603 69.521 68.868 0.083 0.000 1.079 176 T HN 0.161 nan 8.240 nan 0.000 0.496 177 F N 0.844 120.861 119.950 0.112 0.000 2.184 177 F HA -0.112 4.416 4.527 0.000 0.000 0.301 177 F C 2.753 178.608 175.800 0.090 0.000 1.076 177 F CA 1.867 59.917 58.000 0.083 0.000 1.295 177 F CB -0.468 38.546 39.000 0.023 0.000 1.026 177 F HN 0.660 nan 8.300 nan 0.000 0.494 178 Q N -0.062 119.896 119.800 0.262 0.000 2.050 178 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 178 Q C 2.406 178.505 176.000 0.164 0.000 0.980 178 Q CA 2.326 58.229 55.803 0.167 0.000 0.840 178 Q CB -0.880 27.921 28.738 0.105 0.000 0.898 178 Q HN 0.210 nan 8.270 nan 0.000 0.424 179 S N -0.927 114.871 115.700 0.163 0.000 2.382 179 S HA -0.054 4.416 4.470 0.000 0.000 0.228 179 S C 1.795 176.447 174.600 0.087 0.000 1.027 179 S CA 1.090 59.378 58.200 0.146 0.000 0.991 179 S CB -0.300 63.039 63.200 0.231 0.000 0.823 179 S HN 0.486 nan 8.310 nan 0.000 0.469 180 L N 0.630 121.891 121.223 0.064 0.000 2.056 180 L HA -0.110 4.231 4.340 0.000 0.000 0.207 180 L C 2.649 179.510 176.870 -0.015 0.000 1.078 180 L CA 1.669 56.443 54.840 -0.110 0.000 0.749 180 L CB -0.857 41.095 42.059 -0.179 0.000 0.901 180 L HN 0.487 nan 8.230 nan 0.000 0.433 181 H N 1.323 120.401 119.070 0.014 0.000 2.265 181 H HA -0.198 4.358 4.556 0.000 0.000 0.293 181 H C 1.986 177.312 175.328 -0.003 0.000 1.089 181 H CA 2.336 58.395 56.048 0.018 0.000 1.244 181 H CB -0.026 29.762 29.762 0.044 0.000 1.355 181 H HN 0.409 nan 8.280 nan 0.000 0.485 182 N N 0.199 119.009 118.700 0.183 0.000 2.094 182 N HA -0.132 4.608 4.740 0.000 0.000 0.191 182 N C 2.225 177.745 175.510 0.018 0.000 1.023 182 N CA 1.063 54.175 53.050 0.102 0.000 0.857 182 N CB -1.153 37.377 38.487 0.073 0.000 1.013 182 N HN 0.431 nan 8.380 nan 0.000 0.426 183 G N 1.944 110.731 108.800 -0.021 0.000 2.459 183 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 183 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 183 G C 1.711 176.576 174.900 -0.060 0.000 1.183 183 G CA 0.652 45.716 45.100 -0.059 0.000 0.776 183 G HN 0.241 nan 8.290 nan 0.000 0.552 184 L N -0.173 120.994 121.223 -0.093 0.000 1.997 184 L HA -0.175 4.165 4.340 0.000 0.000 0.216 184 L C 3.237 180.051 176.870 -0.093 0.000 1.074 184 L CA 1.653 56.426 54.840 -0.112 0.000 0.763 184 L CB -0.368 41.569 42.059 -0.202 0.000 0.890 184 L HN 0.180 nan 8.230 nan 0.000 0.434 185 R N -0.388 120.055 120.500 -0.094 0.000 2.075 185 R HA -0.153 4.187 4.340 0.000 0.000 0.230 185 R C 2.331 178.616 176.300 -0.024 0.000 1.140 185 R CA 1.377 57.450 56.100 -0.046 0.000 0.928 185 R CB -0.776 29.528 30.300 0.006 0.000 0.834 185 R HN 0.369 nan 8.270 nan 0.000 0.429 186 A N 0.518 123.329 122.820 -0.014 0.000 2.171 186 A HA -0.159 4.161 4.320 0.000 0.000 0.223 186 A C 1.769 179.341 177.584 -0.020 0.000 1.166 186 A CA 1.656 53.686 52.037 -0.012 0.000 0.668 186 A CB -0.292 18.701 19.000 -0.011 0.000 0.807 186 A HN 0.249 nan 8.150 nan 0.000 0.475 187 V N 0.113 120.012 119.914 -0.025 0.000 2.940 187 V HA 0.208 4.328 4.120 0.000 0.000 0.366 187 V C -0.531 175.549 176.094 -0.024 0.000 1.353 187 V CA -0.226 62.059 62.300 -0.026 0.000 1.232 187 V CB -0.933 30.875 31.823 -0.024 0.000 1.278 187 V HN 0.507 nan 8.190 nan 0.000 0.546 188 E N 0.147 120.334 120.200 -0.023 0.000 2.246 188 E HA -0.174 4.177 4.350 0.000 0.000 0.173 188 E C -0.448 176.138 176.600 -0.024 0.000 1.532 188 E CA 0.831 57.218 56.400 -0.021 0.000 0.672 188 E CB -1.228 28.462 29.700 -0.017 0.000 1.078 188 E HN 0.426 nan 8.360 nan 0.000 0.338 189 V N 0.807 120.700 119.914 -0.036 0.000 2.925 189 V HA 0.234 4.355 4.120 0.000 0.000 0.311 189 V C 0.176 176.231 176.094 -0.064 0.000 1.104 189 V CA -1.016 61.260 62.300 -0.040 0.000 0.954 189 V CB 2.333 34.134 31.823 -0.036 0.000 1.022 189 V HN 0.160 nan 8.190 nan 0.000 0.427 190 D N 4.439 124.805 120.400 -0.058 0.000 2.344 190 D HA 0.254 4.895 4.640 0.000 0.000 0.253 190 D C -1.627 174.603 176.300 -0.116 0.000 1.255 190 D CA -1.880 52.075 54.000 -0.074 0.000 0.894 190 D CB 1.733 42.500 40.800 -0.055 0.000 1.067 190 D HN 0.220 nan 8.370 nan 0.000 0.492 191 P HA -0.161 nan 4.420 nan 0.000 0.225 191 P C 1.286 178.494 177.300 -0.155 0.000 1.141 191 P CA 0.627 63.547 63.100 -0.301 0.000 0.774 191 P CB 0.206 31.581 31.700 -0.542 0.000 0.760 192 S N -1.120 114.499 115.700 -0.136 0.000 2.440 192 S HA -0.183 4.287 4.470 0.000 0.000 0.240 192 S C 1.652 176.138 174.600 -0.191 0.000 1.014 192 S CA 0.894 58.970 58.200 -0.207 0.000 0.980 192 S CB -0.911 62.109 63.200 -0.299 0.000 0.775 192 S HN 0.061 nan 8.310 nan 0.000 0.499 193 L N 0.717 121.889 121.223 -0.085 0.000 1.944 193 L HA -0.195 4.146 4.340 0.000 0.000 0.218 193 L C 2.536 179.436 176.870 0.049 0.000 1.075 193 L CA 1.980 56.829 54.840 0.016 0.000 0.767 193 L CB -0.802 41.255 42.059 -0.005 0.000 0.890 193 L HN 0.364 nan 8.230 nan 0.000 0.434 194 L N -0.562 120.677 121.223 0.026 0.000 1.997 194 L HA -0.307 4.033 4.340 0.000 0.000 0.216 194 L C 2.565 179.444 176.870 0.015 0.000 1.074 194 L CA 1.415 56.295 54.840 0.066 0.000 0.763 194 L CB -0.599 41.529 42.059 0.115 0.000 0.890 194 L HN 0.312 nan 8.230 nan 0.000 0.434 195 L N -1.445 119.779 121.223 0.002 0.000 2.353 195 L HA -0.237 4.103 4.340 0.000 0.000 0.220 195 L C 2.318 179.225 176.870 0.062 0.000 1.133 195 L CA 1.082 55.917 54.840 -0.008 0.000 0.798 195 L CB -0.190 41.851 42.059 -0.029 0.000 0.922 195 L HN 0.333 nan 8.230 nan 0.000 0.445 196 H N -0.848 118.213 119.070 -0.014 0.000 2.300 196 H HA -0.111 4.445 4.556 0.000 0.000 0.312 196 H C 2.381 177.703 175.328 -0.010 0.000 1.057 196 H CA 1.195 57.237 56.048 -0.010 0.000 1.380 196 H CB -0.005 29.753 29.762 -0.005 0.000 1.424 196 H HN 0.331 nan 8.280 nan 0.000 0.534 197 M N 0.727 120.406 119.600 0.132 0.000 2.255 197 M HA -0.135 4.345 4.480 0.000 0.000 0.259 197 M C 0.496 176.818 176.300 0.037 0.000 1.071 197 M CA 1.611 56.949 55.300 0.062 0.000 1.074 197 M CB -0.456 32.188 32.600 0.073 0.000 1.384 197 M HN 0.034 nan 8.290 nan 0.000 0.415 198 L N 1.889 123.122 121.223 0.017 0.000 2.437 198 L HA 0.282 4.622 4.340 0.000 0.000 0.243 198 L C -0.168 176.695 176.870 -0.012 0.000 1.346 198 L CA 0.050 54.869 54.840 -0.035 0.000 1.233 198 L CB -0.735 41.245 42.059 -0.132 0.000 1.436 198 L HN 0.420 nan 8.230 nan 0.000 0.416 199 E N 0.000 120.200 120.200 0.000 0.000 2.725 199 E HA 0.000 4.350 4.350 0.000 0.000 0.291 199 E CA 0.000 56.401 56.400 0.001 0.000 0.976 199 E CB 0.000 29.704 29.700 0.006 0.000 0.812 199 E HN 0.000 nan 8.360 nan 0.000 0.440