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 1k73_1_Z DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV 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 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.712 174.700 0.020 0.000 1.109 95 T CA 0.000 62.109 62.100 0.015 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.270 121.485 120.200 0.025 0.000 2.369 96 E HA 0.711 5.061 4.350 0.000 0.000 0.270 96 E C -1.141 175.490 176.600 0.052 0.000 0.909 96 E CA -1.137 55.285 56.400 0.035 0.000 0.775 96 E CB 1.512 31.232 29.700 0.034 0.000 1.270 96 E HN 0.119 nan 8.360 nan 0.000 0.445 97 L N 1.888 123.158 121.223 0.078 0.000 2.367 97 L HA 0.242 4.582 4.340 0.000 0.000 0.275 97 L C -0.045 176.918 176.870 0.154 0.000 1.129 97 L CA -0.247 54.675 54.840 0.136 0.000 0.839 97 L CB 0.689 42.857 42.059 0.182 0.000 1.133 97 L HN 0.484 nan 8.230 nan 0.000 0.453 98 Q N 2.600 122.459 119.800 0.097 0.000 2.305 98 Q HA 0.528 4.868 4.340 0.000 0.000 0.271 98 Q C -0.804 175.039 176.000 -0.262 0.000 1.046 98 Q CA -0.616 55.173 55.803 -0.024 0.000 0.798 98 Q CB 2.556 31.275 28.738 -0.031 0.000 1.286 98 Q HN 0.717 nan 8.270 nan 0.000 0.435 99 A N 2.732 125.228 122.820 -0.541 0.000 2.340 99 A HA 0.536 4.856 4.320 0.000 0.000 0.268 99 A C 0.081 177.428 177.584 -0.394 0.000 1.100 99 A CA -0.343 51.160 52.037 -0.891 0.000 0.803 99 A CB 0.517 18.833 19.000 -1.140 0.000 1.043 99 A HN 0.634 nan 8.150 nan 0.000 0.488 100 R N 0.603 120.916 120.500 -0.311 0.000 2.615 100 R HA 0.506 4.846 4.340 0.000 0.000 0.270 100 R C 0.897 177.108 176.300 -0.148 0.000 1.081 100 R CA 0.933 56.929 56.100 -0.173 0.000 1.154 100 R CB 0.493 30.718 30.300 -0.124 0.000 1.063 100 R HN 1.575 nan 8.270 nan 0.000 0.519 101 G N 0.673 109.410 108.800 -0.104 0.000 2.782 101 G HA2 -0.260 3.700 3.960 0.000 0.000 0.228 101 G HA3 -0.260 3.700 3.960 0.000 0.000 0.228 101 G C -0.303 174.550 174.900 -0.078 0.000 1.372 101 G CA -0.836 44.211 45.100 -0.088 0.000 0.862 101 G HN 0.507 nan 8.290 nan 0.000 0.547 102 L N 1.292 122.475 121.223 -0.067 0.000 2.437 102 L HA 0.199 4.539 4.340 0.000 0.000 0.243 102 L C 2.158 179.005 176.870 -0.039 0.000 1.346 102 L CA 0.211 55.024 54.840 -0.044 0.000 1.233 102 L CB -0.645 41.393 42.059 -0.034 0.000 1.436 102 L HN 0.692 nan 8.230 nan 0.000 0.416 103 T N -0.377 114.151 114.554 -0.044 0.000 2.759 103 T HA -0.127 4.223 4.350 0.000 0.000 0.269 103 T C 1.648 176.359 174.700 0.018 0.000 1.042 103 T CA 1.385 63.469 62.100 -0.026 0.000 1.140 103 T CB 0.028 68.874 68.868 -0.037 0.000 0.864 103 T HN 0.475 nan 8.240 nan 0.000 0.455 104 E N 0.877 121.090 120.200 0.023 0.000 2.435 104 E HA 0.090 4.440 4.350 0.000 0.000 0.195 104 E C 0.872 177.512 176.600 0.067 0.000 1.029 104 E CA 0.065 56.489 56.400 0.041 0.000 0.865 104 E CB 0.006 29.721 29.700 0.025 0.000 0.833 104 E HN 0.462 nan 8.360 nan 0.000 0.510 105 K N 1.610 122.062 120.400 0.085 0.000 2.489 105 K HA 0.013 4.333 4.320 0.000 0.000 0.278 105 K C -0.444 176.311 176.600 0.258 0.000 1.000 105 K CA 0.656 57.032 56.287 0.149 0.000 1.012 105 K CB 0.482 33.075 32.500 0.154 0.000 0.903 105 K HN -0.198 nan 8.250 nan 0.000 0.485 106 T N 5.870 120.503 114.554 0.131 0.000 2.908 106 T HA 0.451 4.801 4.350 0.000 0.000 0.290 106 T C -2.514 171.980 174.700 -0.342 0.000 1.034 106 T CA -1.336 60.697 62.100 -0.112 0.000 1.010 106 T CB 1.802 70.608 68.868 -0.103 0.000 1.068 106 T HN 0.567 nan 8.240 nan 0.000 0.481 107 P HA 0.337 nan 4.420 nan 0.000 0.281 107 P C -1.442 175.667 177.300 -0.318 0.000 1.264 107 P CA -0.591 62.075 63.100 -0.723 0.000 0.824 107 P CB 0.876 31.878 31.700 -1.162 0.000 1.092 108 D N 1.730 122.031 120.400 -0.165 0.000 2.280 108 D HA 0.388 5.028 4.640 0.000 0.000 0.236 108 D C -0.642 175.606 176.300 -0.086 0.000 1.082 108 D CA -0.380 53.561 54.000 -0.099 0.000 0.834 108 D CB 1.156 41.927 40.800 -0.049 0.000 1.100 108 D HN 0.251 nan 8.370 nan 0.000 0.486 109 L N 1.270 122.445 121.223 -0.081 0.000 2.370 109 L HA 0.330 4.670 4.340 0.000 0.000 0.266 109 L C 0.861 177.707 176.870 -0.041 0.000 1.002 109 L CA -1.118 53.685 54.840 -0.061 0.000 0.818 109 L CB 2.088 44.103 42.059 -0.074 0.000 1.325 109 L HN 0.511 nan 8.230 nan 0.000 0.418 110 S N -0.735 114.948 115.700 -0.028 0.000 2.572 110 S HA 0.002 4.472 4.470 0.000 0.000 0.267 110 S C 0.560 175.147 174.600 -0.022 0.000 1.361 110 S CA -0.425 57.763 58.200 -0.021 0.000 1.009 110 S CB 0.687 63.879 63.200 -0.014 0.000 0.888 110 S HN 0.650 nan 8.310 nan 0.000 0.553 111 D N 0.739 121.128 120.400 -0.018 0.000 2.117 111 D HA -0.122 4.518 4.640 0.000 0.000 0.197 111 D C 1.807 178.098 176.300 -0.015 0.000 0.987 111 D CA 1.672 55.662 54.000 -0.017 0.000 0.829 111 D CB -0.307 40.484 40.800 -0.014 0.000 0.961 111 D HN 0.802 nan 8.370 nan 0.000 0.460 112 E N 1.172 121.365 120.200 -0.012 0.000 2.077 112 E HA -0.162 4.188 4.350 0.000 0.000 0.193 112 E C 1.405 177.999 176.600 -0.009 0.000 0.989 112 E CA 1.279 57.674 56.400 -0.009 0.000 0.800 112 E CB -0.054 29.642 29.700 -0.006 0.000 0.746 112 E HN 0.076 nan 8.360 nan 0.000 0.452 113 D N -0.319 120.073 120.400 -0.012 0.000 2.097 113 D HA -0.093 4.547 4.640 0.000 0.000 0.195 113 D C 1.725 178.014 176.300 -0.018 0.000 0.989 113 D CA 1.678 55.670 54.000 -0.013 0.000 0.827 113 D CB -0.516 40.274 40.800 -0.017 0.000 0.966 113 D HN 0.315 nan 8.370 nan 0.000 0.456 114 A N 0.452 123.256 122.820 -0.027 0.000 2.067 114 A HA -0.158 4.162 4.320 0.000 0.000 0.219 114 A C 2.115 179.686 177.584 -0.021 0.000 1.158 114 A CA 1.322 53.339 52.037 -0.033 0.000 0.661 114 A CB -0.403 18.572 19.000 -0.041 0.000 0.801 114 A HN 0.127 nan 8.150 nan 0.000 0.452 115 R N -0.272 120.220 120.500 -0.014 0.000 2.062 115 R HA 0.045 4.385 4.340 0.000 0.000 0.229 115 R C 1.814 178.115 176.300 0.001 0.000 1.128 115 R CA 1.231 57.327 56.100 -0.006 0.000 0.960 115 R CB -0.343 29.953 30.300 -0.006 0.000 0.855 115 R HN 0.484 nan 8.270 nan 0.000 0.432 116 L N 0.890 122.114 121.223 0.001 0.000 2.141 116 L HA -0.148 4.192 4.340 0.000 0.000 0.209 116 L C 2.451 179.330 176.870 0.015 0.000 1.094 116 L CA 0.503 55.347 54.840 0.008 0.000 0.763 116 L CB -0.390 41.672 42.059 0.006 0.000 0.908 116 L HN 0.276 nan 8.230 nan 0.000 0.437 117 L N -0.499 120.729 121.223 0.008 0.000 2.056 117 L HA -0.154 4.186 4.340 0.000 0.000 0.207 117 L C 2.420 179.307 176.870 0.029 0.000 1.078 117 L CA 1.881 56.729 54.840 0.013 0.000 0.749 117 L CB -0.533 41.520 42.059 -0.010 0.000 0.901 117 L HN 0.076 nan 8.230 nan 0.000 0.433 118 T N -0.976 113.587 114.554 0.015 0.000 2.867 118 T HA -0.208 4.142 4.350 0.000 0.000 0.268 118 T C 1.718 176.465 174.700 0.077 0.000 1.057 118 T CA 1.481 63.602 62.100 0.034 0.000 1.136 118 T CB -0.074 68.799 68.868 0.009 0.000 0.874 118 T HN 0.478 nan 8.240 nan 0.000 0.466 119 Q N 0.918 120.747 119.800 0.049 0.000 2.016 119 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 119 Q C 2.537 178.569 176.000 0.053 0.000 0.978 119 Q CA 1.226 57.054 55.803 0.042 0.000 0.833 119 Q CB -0.083 28.668 28.738 0.022 0.000 0.895 119 Q HN 0.346 nan 8.270 nan 0.000 0.427 120 R N -0.353 120.181 120.500 0.057 0.000 2.113 120 R HA -0.241 4.099 4.340 0.000 0.000 0.244 120 R C 2.484 178.833 176.300 0.081 0.000 1.142 120 R CA 1.957 58.093 56.100 0.060 0.000 0.953 120 R CB -0.556 29.780 30.300 0.060 0.000 0.860 120 R HN 0.520 nan 8.270 nan 0.000 0.438 121 H N 0.114 119.184 119.070 0.001 0.000 2.457 121 H HA -0.084 4.472 4.556 0.000 0.000 0.294 121 H C 2.027 177.354 175.328 -0.002 0.000 1.064 121 H CA 1.497 57.544 56.048 -0.002 0.000 1.330 121 H CB 0.086 29.845 29.762 -0.005 0.000 1.395 121 H HN 0.205 nan 8.280 nan 0.000 0.541 122 R N 0.389 120.909 120.500 0.033 0.000 2.057 122 R HA -0.047 4.293 4.340 0.000 0.000 0.224 122 R C 2.345 178.608 176.300 -0.062 0.000 1.136 122 R CA 1.144 57.226 56.100 -0.032 0.000 0.968 122 R CB -0.072 30.252 30.300 0.040 0.000 0.863 122 R HN 0.162 nan 8.270 nan 0.000 0.433 123 V N 0.614 120.513 119.914 -0.024 0.000 2.270 123 V HA -0.025 4.095 4.120 0.000 0.000 0.245 123 V C 1.564 177.642 176.094 -0.027 0.000 1.043 123 V CA 1.562 63.850 62.300 -0.020 0.000 1.014 123 V CB -1.109 30.713 31.823 -0.002 0.000 0.645 123 V HN 0.807 nan 8.190 nan 0.000 0.447 124 G N 0.989 109.776 108.800 -0.023 0.000 2.598 124 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 124 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 124 G C -0.263 174.655 174.900 0.029 0.000 1.302 124 G CA 0.347 45.434 45.100 -0.022 0.000 0.903 124 G HN 0.892 nan 8.290 nan 0.000 0.575 125 K N -1.085 119.321 120.400 0.011 0.000 2.578 125 K HA 0.693 5.013 4.320 0.000 0.000 0.287 125 K C -3.045 173.464 176.600 -0.153 0.000 1.010 125 K CA -1.340 54.962 56.287 0.026 0.000 0.889 125 K CB 1.664 34.246 32.500 0.138 0.000 1.514 125 K HN 0.651 nan 8.250 nan 0.000 0.424 126 P HA 0.139 nan 4.420 nan 0.000 0.276 126 P C -0.042 176.924 177.300 -0.556 0.000 1.252 126 P CA -0.360 62.372 63.100 -0.615 0.000 0.802 126 P CB 0.908 32.018 31.700 -0.984 0.000 1.035 127 Q N -0.184 119.424 119.800 -0.321 0.000 2.181 127 Q HA -0.079 4.261 4.340 0.000 0.000 0.205 127 Q C 0.032 176.019 176.000 -0.022 0.000 0.980 127 Q CA 0.712 56.437 55.803 -0.129 0.000 0.862 127 Q CB -0.510 28.191 28.738 -0.062 0.000 0.905 127 Q HN 0.449 nan 8.270 nan 0.000 0.429 128 F N 0.845 120.713 119.950 -0.136 0.000 3.027 128 F HA -0.232 4.295 4.527 0.000 0.000 0.276 128 F C -0.193 175.658 175.800 0.086 0.000 0.967 128 F CA -0.472 57.403 58.000 -0.209 0.000 0.929 128 F CB -1.293 37.439 39.000 -0.447 0.000 0.873 128 F HN 0.159 nan 8.300 nan 0.000 0.787 129 N N 0.977 119.863 118.700 0.310 0.000 2.508 129 N HA 0.304 5.044 4.740 0.000 0.000 0.285 129 N C 0.317 176.096 175.510 0.448 0.000 1.144 129 N CA -0.720 52.485 53.050 0.257 0.000 0.978 129 N CB 0.943 39.401 38.487 -0.049 0.000 1.180 129 N HN 0.304 nan 8.380 nan 0.000 0.484 130 R N 0.943 121.612 120.500 0.281 0.000 2.698 130 R HA -0.082 4.258 4.340 0.000 0.000 0.266 130 R C 0.391 176.801 176.300 0.184 0.000 1.026 130 R CA -0.099 56.049 56.100 0.081 0.000 1.102 130 R CB 0.436 30.712 30.300 -0.039 0.000 0.978 130 R HN 0.574 nan 8.270 nan 0.000 0.436 131 Q N 3.297 123.115 119.800 0.031 0.000 2.300 131 Q HA -0.099 4.241 4.340 0.000 0.000 0.280 131 Q C -0.790 175.239 176.000 0.048 0.000 1.033 131 Q CA 0.209 56.060 55.803 0.080 0.000 0.903 131 Q CB 0.656 29.397 28.738 0.005 0.000 1.195 131 Q HN 0.720 nan 8.270 nan 0.000 0.386 132 D N 1.085 121.513 120.400 0.046 0.000 3.059 132 D HA -0.252 4.388 4.640 0.000 0.000 0.220 132 D C 0.884 177.013 176.300 -0.285 0.000 1.169 132 D CA 1.505 55.372 54.000 -0.222 0.000 0.902 132 D CB -1.493 39.198 40.800 -0.182 0.000 1.116 132 D HN 0.968 nan 8.370 nan 0.000 0.417 133 H N 0.110 119.180 119.070 0.001 0.000 2.457 133 H HA -0.155 4.401 4.556 0.000 0.000 0.297 133 H C 1.725 177.050 175.328 -0.005 0.000 1.092 133 H CA 1.940 57.991 56.048 0.005 0.000 1.309 133 H CB -0.591 29.212 29.762 0.068 0.000 1.382 133 H HN 0.638 nan 8.280 nan 0.000 0.535 134 H N 0.087 118.644 119.070 -0.855 0.000 2.551 134 H HA 0.230 4.786 4.556 0.000 0.000 0.266 134 H C 1.628 176.833 175.328 -0.206 0.000 0.977 134 H CA 0.267 56.006 56.048 -0.514 0.000 1.163 134 H CB 0.086 29.515 29.762 -0.556 0.000 1.381 134 H HN 0.247 nan 8.280 nan 0.000 0.581 135 K N -0.521 119.503 120.400 -0.627 0.000 2.352 135 K HA 0.128 4.448 4.320 0.000 0.000 0.194 135 K C -0.119 176.368 176.600 -0.187 0.000 1.038 135 K CA 0.169 56.227 56.287 -0.382 0.000 1.023 135 K CB 0.578 32.824 32.500 -0.424 0.000 0.840 135 K HN -0.023 nan 8.250 nan 0.000 0.519 136 K N 0.629 120.938 120.400 -0.151 0.000 2.581 136 K HA 0.193 4.513 4.320 0.000 0.000 0.249 136 K C -0.200 176.379 176.600 -0.036 0.000 0.966 136 K CA -0.215 56.025 56.287 -0.078 0.000 0.811 136 K CB 1.282 33.738 32.500 -0.075 0.000 1.223 136 K HN -0.261 nan 8.250 nan 0.000 0.438 137 K N 1.602 121.992 120.400 -0.017 0.000 2.147 137 K HA -0.174 4.146 4.320 0.000 0.000 0.205 137 K C 1.281 177.887 176.600 0.010 0.000 1.049 137 K CA 1.624 57.915 56.287 0.007 0.000 0.936 137 K CB 0.085 32.588 32.500 0.006 0.000 0.722 137 K HN 0.519 nan 8.250 nan 0.000 0.446 138 R N 0.312 120.810 120.500 -0.003 0.000 2.280 138 R HA 0.019 4.359 4.340 0.000 0.000 0.207 138 R C 0.153 176.453 176.300 0.001 0.000 1.043 138 R CA 0.414 56.513 56.100 -0.002 0.000 1.006 138 R CB -0.073 30.221 30.300 -0.010 0.000 0.885 138 R HN -0.156 nan 8.270 nan 0.000 0.467 139 V N 2.628 122.545 119.914 0.006 0.000 2.350 139 V HA 0.181 4.301 4.120 0.000 0.000 0.276 139 V C 0.342 176.471 176.094 0.059 0.000 1.028 139 V CA -0.647 61.662 62.300 0.015 0.000 0.860 139 V CB 1.311 33.134 31.823 -0.000 0.000 0.990 139 V HN 0.452 nan 8.190 nan 0.000 0.453 140 S N 3.179 118.907 115.700 0.046 0.000 2.681 140 S HA 0.171 4.641 4.470 0.000 0.000 0.270 140 S C 1.229 175.859 174.600 0.051 0.000 1.209 140 S CA 0.353 58.585 58.200 0.052 0.000 0.988 140 S CB 1.415 64.628 63.200 0.022 0.000 1.006 140 S HN 0.639 nan 8.310 nan 0.000 0.558 141 T N 0.824 115.365 114.554 -0.021 0.000 2.995 141 T HA 0.062 4.412 4.350 0.000 0.000 0.269 141 T C 1.020 175.701 174.700 -0.032 0.000 1.091 141 T CA 0.986 62.995 62.100 -0.152 0.000 1.128 141 T CB -0.682 68.035 68.868 -0.251 0.000 0.891 141 T HN 0.743 nan 8.240 nan 0.000 0.492 142 S N 1.558 117.264 115.700 0.010 0.000 2.563 142 S HA -0.032 4.438 4.470 0.000 0.000 0.294 142 S C -0.144 174.512 174.600 0.094 0.000 1.279 142 S CA -0.608 57.626 58.200 0.056 0.000 1.069 142 S CB -0.103 63.117 63.200 0.033 0.000 0.828 142 S HN 0.506 nan 8.310 nan 0.000 0.497 143 W N 6.592 127.881 121.300 -0.017 0.000 2.251 143 W HA 0.251 4.911 4.660 0.000 0.000 0.327 143 W C -0.322 176.190 176.519 -0.013 0.000 1.361 143 W CA -0.355 56.984 57.345 -0.010 0.000 1.234 143 W CB 0.377 29.819 29.460 -0.030 0.000 1.212 143 W HN 0.591 nan 8.180 nan 0.000 0.557 144 R N 5.070 124.973 120.500 -0.996 0.000 2.621 144 R HA 0.155 4.495 4.340 0.000 0.000 0.284 144 R C -0.546 175.066 176.300 -1.147 0.000 0.998 144 R CA -1.100 54.548 56.100 -0.754 0.000 0.895 144 R CB 2.013 32.075 30.300 -0.397 0.000 1.195 144 R HN 0.544 nan 8.270 nan 0.000 0.450 145 K N 4.426 124.473 120.400 -0.588 0.000 2.447 145 K HA 0.114 4.434 4.320 0.000 0.000 0.281 145 K C -1.878 174.560 176.600 -0.269 0.000 1.031 145 K CA -0.931 55.186 56.287 -0.283 0.000 1.019 145 K CB 0.491 32.986 32.500 -0.007 0.000 0.918 145 K HN 0.224 nan 8.250 nan 0.000 0.476 146 P HA 0.055 nan 4.420 nan 0.000 0.271 146 P C -0.698 176.566 177.300 -0.060 0.000 1.233 146 P CA -0.054 62.964 63.100 -0.137 0.000 0.764 146 P CB 0.915 32.574 31.700 -0.069 0.000 0.825 147 R N 1.995 122.458 120.500 -0.062 0.000 2.335 147 R HA 0.145 4.485 4.340 0.000 0.000 0.210 147 R C 1.288 177.576 176.300 -0.021 0.000 0.892 147 R CA -0.102 55.978 56.100 -0.033 0.000 1.048 147 R CB 0.091 30.367 30.300 -0.040 0.000 1.067 147 R HN 0.522 nan 8.270 nan 0.000 0.524 148 G N 1.902 110.687 108.800 -0.025 0.000 2.265 148 G HA2 -0.102 3.858 3.960 0.000 0.000 0.240 148 G HA3 -0.102 3.858 3.960 0.000 0.000 0.240 148 G C 0.792 175.689 174.900 -0.005 0.000 1.270 148 G CA -0.265 44.825 45.100 -0.016 0.000 0.901 148 G HN 0.126 nan 8.290 nan 0.000 0.507 149 Q N 1.611 121.409 119.800 -0.003 0.000 2.226 149 Q HA -0.059 4.281 4.340 0.000 0.000 0.204 149 Q C 2.207 178.210 176.000 0.006 0.000 0.975 149 Q CA 1.020 56.825 55.803 0.003 0.000 0.866 149 Q CB 0.011 28.750 28.738 0.002 0.000 0.915 149 Q HN 0.717 nan 8.270 nan 0.000 0.440 150 L N 0.044 121.269 121.223 0.003 0.000 2.693 150 L HA 0.180 4.520 4.340 0.000 0.000 0.235 150 L C 0.907 177.782 176.870 0.008 0.000 1.127 150 L CA -0.381 54.462 54.840 0.006 0.000 0.914 150 L CB 0.395 42.455 42.059 0.002 0.000 1.193 150 L HN -0.101 nan 8.230 nan 0.000 0.502 151 S N 0.948 116.652 115.700 0.006 0.000 2.702 151 S HA -0.073 4.397 4.470 0.000 0.000 0.314 151 S C 1.461 176.075 174.600 0.023 0.000 1.244 151 S CA -0.169 58.036 58.200 0.009 0.000 1.058 151 S CB 0.468 63.671 63.200 0.005 0.000 0.783 151 S HN 0.161 nan 8.310 nan 0.000 0.503 152 K N 4.124 124.540 120.400 0.026 0.000 2.097 152 K HA -0.116 4.204 4.320 0.000 0.000 0.205 152 K C 2.088 178.720 176.600 0.053 0.000 1.050 152 K CA 1.415 57.724 56.287 0.036 0.000 0.938 152 K CB -0.473 32.047 32.500 0.034 0.000 0.718 152 K HN 0.848 nan 8.250 nan 0.000 0.442 153 Q N 1.028 120.866 119.800 0.062 0.000 2.049 153 Q HA -0.096 4.244 4.340 0.000 0.000 0.198 153 Q C 2.262 178.323 176.000 0.101 0.000 0.971 153 Q CA 1.064 56.924 55.803 0.095 0.000 0.833 153 Q CB 0.051 28.859 28.738 0.116 0.000 0.896 153 Q HN 0.154 nan 8.270 nan 0.000 0.434 154 R N 0.142 120.688 120.500 0.076 0.000 2.159 154 R HA -0.116 4.224 4.340 0.000 0.000 0.237 154 R C 1.740 178.083 176.300 0.071 0.000 1.131 154 R CA 1.337 57.483 56.100 0.076 0.000 0.982 154 R CB 0.071 30.398 30.300 0.045 0.000 0.868 154 R HN 0.197 nan 8.270 nan 0.000 0.453 155 R N -1.076 119.460 120.500 0.059 0.000 2.297 155 R HA 0.077 4.417 4.340 0.000 0.000 0.197 155 R C 0.741 177.076 176.300 0.059 0.000 0.943 155 R CA 0.568 56.699 56.100 0.051 0.000 1.038 155 R CB 0.479 30.802 30.300 0.039 0.000 0.957 155 R HN 0.436 nan 8.270 nan 0.000 0.484 156 G N 1.701 110.545 108.800 0.074 0.000 2.212 156 G HA2 -0.261 3.699 3.960 0.000 0.000 0.255 156 G HA3 -0.261 3.699 3.960 0.000 0.000 0.255 156 G C 0.040 174.978 174.900 0.064 0.000 1.062 156 G CA -0.344 44.803 45.100 0.080 0.000 0.815 156 G HN 0.234 nan 8.290 nan 0.000 0.497 157 I N 0.607 121.212 120.570 0.058 0.000 2.471 157 I HA 0.125 4.295 4.170 0.000 0.000 0.286 157 I C 1.238 177.383 176.117 0.047 0.000 1.079 157 I CA -0.274 61.053 61.300 0.046 0.000 1.398 157 I CB 0.905 38.929 38.000 0.040 0.000 1.403 157 I HN 0.182 nan 8.210 nan 0.000 0.530 158 K N 5.611 126.035 120.400 0.039 0.000 2.472 158 K HA 0.093 4.413 4.320 0.000 0.000 0.280 158 K C 0.892 177.509 176.600 0.029 0.000 1.028 158 K CA 1.060 57.367 56.287 0.034 0.000 1.045 158 K CB 0.190 32.706 32.500 0.026 0.000 0.902 158 K HN 0.956 nan 8.250 nan 0.000 0.478 159 G N 3.932 112.749 108.800 0.028 0.000 2.218 159 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 159 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 159 G C 0.476 175.394 174.900 0.029 0.000 0.994 159 G CA -0.236 44.876 45.100 0.020 0.000 0.637 159 G HN 0.590 nan 8.290 nan 0.000 0.505 160 K N 1.201 121.629 120.400 0.048 0.000 2.410 160 K HA 0.484 4.804 4.320 0.000 0.000 0.200 160 K C 1.124 177.778 176.600 0.091 0.000 1.023 160 K CA 0.707 57.035 56.287 0.068 0.000 1.149 160 K CB 0.296 32.839 32.500 0.073 0.000 0.859 160 K HN 1.724 nan 8.250 nan 0.000 0.514 161 G N 1.701 110.542 108.800 0.068 0.000 2.719 161 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 161 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 161 G C -1.113 173.837 174.900 0.085 0.000 1.201 161 G CA -0.917 44.222 45.100 0.065 0.000 0.768 161 G HN 0.118 nan 8.290 nan 0.000 0.629 162 D N 0.408 120.805 120.400 -0.004 0.000 2.372 162 D HA 0.473 5.113 4.640 0.000 0.000 0.243 162 D C 0.594 176.975 176.300 0.136 0.000 1.121 162 D CA 0.625 54.641 54.000 0.026 0.000 0.898 162 D CB 1.269 41.958 40.800 -0.185 0.000 1.202 162 D HN 0.337 nan 8.370 nan 0.000 0.428 163 T N 1.001 115.672 114.554 0.195 0.000 2.795 163 T HA 0.215 4.565 4.350 0.000 0.000 0.282 163 T C 0.208 174.890 174.700 -0.032 0.000 0.980 163 T CA -0.608 61.610 62.100 0.198 0.000 1.012 163 T CB 1.174 70.195 68.868 0.255 0.000 0.936 163 T HN -0.003 nan 8.240 nan 0.000 0.457 164 V N 5.256 124.880 119.914 -0.484 0.000 2.557 164 V HA 0.113 4.233 4.120 0.000 0.000 0.301 164 V C 0.534 176.486 176.094 -0.237 0.000 1.026 164 V CA 0.821 62.645 62.300 -0.794 0.000 1.137 164 V CB -0.005 31.173 31.823 -1.075 0.000 0.917 164 V HN 0.843 nan 8.190 nan 0.000 0.484 165 E N 2.389 122.537 120.200 -0.086 0.000 2.413 165 E HA 0.558 4.908 4.350 0.000 0.000 0.277 165 E C 0.527 177.200 176.600 0.122 0.000 0.958 165 E CA -0.359 56.105 56.400 0.106 0.000 0.779 165 E CB 1.979 31.833 29.700 0.257 0.000 1.278 165 E HN 0.527 nan 8.360 nan 0.000 0.456 166 A N 1.173 124.033 122.820 0.066 0.000 2.067 166 A HA -0.061 4.259 4.320 0.000 0.000 0.219 166 A C 1.833 179.455 177.584 0.063 0.000 1.158 166 A CA 1.759 53.822 52.037 0.044 0.000 0.661 166 A CB -0.755 18.257 19.000 0.020 0.000 0.801 166 A HN 0.686 nan 8.150 nan 0.000 0.452 167 G N -1.802 107.034 108.800 0.059 0.000 2.535 167 G HA2 -0.109 3.851 3.960 0.000 0.000 0.218 167 G HA3 -0.109 3.851 3.960 0.000 0.000 0.218 167 G C 0.990 175.828 174.900 -0.102 0.000 1.122 167 G CA 0.703 45.774 45.100 -0.048 0.000 0.769 167 G HN 0.488 nan 8.290 nan 0.000 0.549 168 F N 0.599 120.555 119.950 0.010 0.000 2.765 168 F HA 0.322 4.849 4.527 0.000 0.000 0.302 168 F C 1.497 177.308 175.800 0.018 0.000 1.111 168 F CA -0.413 57.614 58.000 0.045 0.000 1.359 168 F CB 0.256 39.333 39.000 0.128 0.000 1.097 168 F HN -0.179 nan 8.300 nan 0.000 0.577 169 R N 1.193 121.775 120.500 0.137 0.000 2.756 169 R HA 0.051 4.392 4.340 0.000 0.000 0.264 169 R C 0.688 177.024 176.300 0.060 0.000 1.026 169 R CA 0.155 56.299 56.100 0.073 0.000 1.121 169 R CB 0.211 30.532 30.300 0.034 0.000 0.999 169 R HN 0.180 nan 8.270 nan 0.000 0.449 170 S N 2.043 117.773 115.700 0.050 0.000 2.617 170 S HA 0.404 4.874 4.470 0.000 0.000 0.269 170 S C -2.361 172.255 174.600 0.026 0.000 1.292 170 S CA -1.443 56.781 58.200 0.041 0.000 1.010 170 S CB 0.920 64.145 63.200 0.041 0.000 0.944 170 S HN 0.278 nan 8.310 nan 0.000 0.536 171 P HA 0.113 nan 4.420 nan 0.000 0.262 171 P C 0.846 178.155 177.300 0.015 0.000 1.182 171 P CA 0.116 63.225 63.100 0.015 0.000 0.761 171 P CB 0.114 31.822 31.700 0.014 0.000 0.795 172 T N 2.913 117.474 114.554 0.011 0.000 2.653 172 T HA -0.264 4.086 4.350 0.000 0.000 0.268 172 T C 1.750 176.458 174.700 0.013 0.000 1.035 172 T CA 2.136 64.243 62.100 0.012 0.000 1.154 172 T CB -0.585 68.288 68.868 0.009 0.000 0.862 172 T HN 0.488 nan 8.240 nan 0.000 0.441 173 A N -0.103 122.724 122.820 0.011 0.000 2.076 173 A HA -0.006 4.314 4.320 0.000 0.000 0.220 173 A C 2.244 179.837 177.584 0.015 0.000 1.160 173 A CA 1.406 53.450 52.037 0.011 0.000 0.653 173 A CB -0.291 18.714 19.000 0.007 0.000 0.801 173 A HN 0.442 nan 8.150 nan 0.000 0.455 174 V N -1.259 118.666 119.914 0.018 0.000 3.612 174 V HA 0.127 4.247 4.120 0.000 0.000 0.268 174 V C 1.078 177.190 176.094 0.030 0.000 1.365 174 V CA -0.174 62.140 62.300 0.023 0.000 1.044 174 V CB -0.369 31.467 31.823 0.021 0.000 0.820 174 V HN 0.555 nan 8.190 nan 0.000 0.444 175 R N 1.227 121.743 120.500 0.027 0.000 2.486 175 R HA 0.165 4.505 4.340 0.000 0.000 0.304 175 R C 1.339 177.658 176.300 0.033 0.000 0.913 175 R CA 1.409 57.526 56.100 0.028 0.000 1.124 175 R CB -0.263 30.051 30.300 0.023 0.000 0.891 175 R HN 0.527 nan 8.270 nan 0.000 0.410 176 G N 3.172 111.994 108.800 0.036 0.000 2.213 176 G HA2 -0.286 3.674 3.960 0.000 0.000 0.236 176 G HA3 -0.286 3.674 3.960 0.000 0.000 0.236 176 G C -0.102 174.836 174.900 0.062 0.000 0.991 176 G CA 0.129 45.254 45.100 0.042 0.000 0.629 176 G HN 0.577 nan 8.290 nan 0.000 0.517 177 K N 1.201 121.641 120.400 0.067 0.000 2.350 177 K HA 0.263 4.583 4.320 0.000 0.000 0.279 177 K C 0.679 177.354 176.600 0.124 0.000 1.027 177 K CA -0.637 55.711 56.287 0.101 0.000 0.969 177 K CB 0.431 32.979 32.500 0.080 0.000 0.954 177 K HN 0.398 nan 8.250 nan 0.000 0.474 178 H N 4.971 124.089 119.070 0.080 0.000 2.929 178 H HA -0.018 4.538 4.556 0.000 0.000 0.358 178 H C -1.565 173.803 175.328 0.068 0.000 1.111 178 H CA -1.035 55.063 56.048 0.083 0.000 1.409 178 H CB 1.075 30.912 29.762 0.124 0.000 1.373 178 H HN 0.461 nan 8.280 nan 0.000 0.610 179 P HA -0.188 nan 4.420 nan 0.000 0.220 179 P C 1.244 178.610 177.300 0.109 0.000 1.144 179 P CA 1.780 64.859 63.100 -0.034 0.000 0.800 179 P CB 0.064 31.690 31.700 -0.124 0.000 0.772 180 S N -1.761 114.164 115.700 0.375 0.000 2.481 180 S HA 0.178 4.648 4.470 0.000 0.000 0.231 180 S C 1.784 176.386 174.600 0.002 0.000 0.996 180 S CA 0.975 59.293 58.200 0.197 0.000 0.942 180 S CB -0.974 62.391 63.200 0.275 0.000 0.768 180 S HN 0.340 nan 8.310 nan 0.000 0.520 181 G N -0.050 108.784 108.800 0.056 0.000 2.253 181 G HA2 -0.178 3.782 3.960 0.000 0.000 0.209 181 G HA3 -0.178 3.782 3.960 0.000 0.000 0.209 181 G C -0.000 174.879 174.900 -0.034 0.000 0.997 181 G CA -0.337 44.732 45.100 -0.051 0.000 0.640 181 G HN 0.485 nan 8.290 nan 0.000 0.496 182 F N 1.988 121.966 119.950 0.047 0.000 2.450 182 F HA 0.450 4.977 4.527 0.000 0.000 0.339 182 F C 0.966 176.788 175.800 0.037 0.000 1.146 182 F CA -0.198 57.810 58.000 0.012 0.000 1.267 182 F CB 0.639 39.607 39.000 -0.052 0.000 1.178 182 F HN -0.081 nan 8.300 nan 0.000 0.585 183 E N 2.635 123.002 120.200 0.278 0.000 2.197 183 E HA 0.144 4.494 4.350 0.000 0.000 0.281 183 E C -0.528 176.136 176.600 0.107 0.000 0.995 183 E CA -0.370 56.123 56.400 0.154 0.000 0.808 183 E CB 1.218 30.982 29.700 0.107 0.000 1.093 183 E HN 0.585 nan 8.360 nan 0.000 0.394 184 E N 1.056 121.306 120.200 0.084 0.000 2.373 184 E HA 0.296 4.646 4.350 0.000 0.000 0.263 184 E C -0.586 176.015 176.600 0.002 0.000 1.073 184 E CA -0.396 56.021 56.400 0.029 0.000 0.894 184 E CB 1.435 31.165 29.700 0.051 0.000 1.008 184 E HN 0.095 nan 8.360 nan 0.000 0.420 185 V N 2.791 122.683 119.914 -0.036 0.000 2.524 185 V HA 0.220 4.340 4.120 0.000 0.000 0.297 185 V C -0.269 175.783 176.094 -0.070 0.000 1.035 185 V CA -0.836 61.439 62.300 -0.041 0.000 0.867 185 V CB 1.544 33.340 31.823 -0.046 0.000 1.004 185 V HN 0.549 nan 8.190 nan 0.000 0.426 186 R N 3.144 123.600 120.500 -0.073 0.000 2.370 186 R HA 0.521 4.861 4.340 0.000 0.000 0.309 186 R C -0.896 175.271 176.300 -0.222 0.000 1.059 186 R CA 0.220 56.233 56.100 -0.145 0.000 0.981 186 R CB 1.066 31.297 30.300 -0.116 0.000 0.972 186 R HN 0.538 nan 8.270 nan 0.000 0.437 187 V N 5.697 125.438 119.914 -0.289 0.000 2.540 187 V HA 0.320 4.440 4.120 0.000 0.000 0.302 187 V C -0.184 175.703 176.094 -0.346 0.000 1.035 187 V CA -0.380 61.769 62.300 -0.251 0.000 0.873 187 V CB 1.767 33.514 31.823 -0.127 0.000 0.992 187 V HN 0.980 nan 8.190 nan 0.000 0.428 188 H N 5.429 124.494 119.070 -0.009 0.000 2.729 188 H HA 0.291 4.847 4.556 0.000 0.000 0.263 188 H C 0.480 175.804 175.328 -0.007 0.000 0.961 188 H CA 0.629 56.673 56.048 -0.006 0.000 1.217 188 H CB 0.754 30.514 29.762 -0.003 0.000 1.447 188 H HN 0.821 nan 8.280 nan 0.000 0.496 189 N N -1.128 117.627 118.700 0.091 0.000 3.364 189 N HA 0.063 4.803 4.740 0.000 0.000 0.294 189 N C 0.328 175.849 175.510 0.019 0.000 1.562 189 N CA -0.517 52.562 53.050 0.049 0.000 0.862 189 N CB 1.718 40.237 38.487 0.052 0.000 1.691 189 N HN -0.271 nan 8.380 nan 0.000 0.572 190 V N 0.545 120.466 119.914 0.011 0.000 2.515 190 V HA -0.157 3.963 4.120 0.000 0.000 0.250 190 V C 1.452 177.546 176.094 0.001 0.000 1.058 190 V CA 1.660 63.960 62.300 0.000 0.000 1.064 190 V CB -0.764 31.058 31.823 -0.002 0.000 0.675 190 V HN 0.622 nan 8.190 nan 0.000 0.461 191 D N 0.093 120.498 120.400 0.009 0.000 2.219 191 D HA -0.142 4.498 4.640 0.000 0.000 0.205 191 D C 1.760 178.066 176.300 0.010 0.000 0.970 191 D CA 1.020 55.025 54.000 0.009 0.000 0.851 191 D CB -0.188 40.620 40.800 0.012 0.000 0.943 191 D HN 0.430 nan 8.370 nan 0.000 0.488 192 D N 0.316 120.725 120.400 0.015 0.000 2.264 192 D HA -0.058 4.582 4.640 0.000 0.000 0.208 192 D C 2.144 178.440 176.300 -0.008 0.000 0.966 192 D CA 0.161 54.169 54.000 0.013 0.000 0.864 192 D CB 0.002 40.814 40.800 0.020 0.000 0.933 192 D HN 0.293 nan 8.370 nan 0.000 0.499 193 L N 0.542 121.756 121.223 -0.015 0.000 2.456 193 L HA -0.028 4.312 4.340 0.000 0.000 0.224 193 L C 1.129 177.987 176.870 -0.020 0.000 1.148 193 L CA 0.360 55.184 54.840 -0.026 0.000 0.825 193 L CB -0.192 41.849 42.059 -0.030 0.000 0.937 193 L HN -0.082 nan 8.230 nan 0.000 0.450 194 E N 0.054 120.248 120.200 -0.011 0.000 2.257 194 E HA 0.251 4.601 4.350 0.000 0.000 0.278 194 E C 0.913 177.510 176.600 -0.005 0.000 1.049 194 E CA 0.631 57.027 56.400 -0.007 0.000 0.876 194 E CB 0.495 30.194 29.700 -0.003 0.000 1.035 194 E HN 0.264 nan 8.360 nan 0.000 0.419 195 G N 2.813 111.610 108.800 -0.006 0.000 2.194 195 G HA2 -0.246 3.714 3.960 0.000 0.000 0.236 195 G HA3 -0.246 3.714 3.960 0.000 0.000 0.236 195 G C 0.091 174.988 174.900 -0.004 0.000 0.987 195 G CA -0.007 45.092 45.100 -0.003 0.000 0.635 195 G HN 0.508 nan 8.290 nan 0.000 0.520 196 V N 2.177 122.084 119.914 -0.012 0.000 2.455 196 V HA 0.381 4.501 4.120 0.000 0.000 0.273 196 V C 0.329 176.414 176.094 -0.014 0.000 1.045 196 V CA -0.240 62.049 62.300 -0.019 0.000 0.976 196 V CB 1.625 33.425 31.823 -0.038 0.000 0.993 196 V HN 0.358 nan 8.190 nan 0.000 0.475 197 D N 4.573 124.973 120.400 0.000 0.000 2.374 197 D HA 0.154 4.794 4.640 0.000 0.000 0.240 197 D C 1.299 177.612 176.300 0.023 0.000 1.229 197 D CA 0.154 54.164 54.000 0.016 0.000 0.895 197 D CB 1.490 42.309 40.800 0.033 0.000 1.046 197 D HN 0.627 nan 8.370 nan 0.000 0.498 198 G N 3.401 112.206 108.800 0.007 0.000 2.586 198 G HA2 -0.212 3.748 3.960 0.000 0.000 0.215 198 G HA3 -0.212 3.748 3.960 0.000 0.000 0.215 198 G C 1.030 176.001 174.900 0.120 0.000 1.128 198 G CA 0.156 45.256 45.100 -0.001 0.000 0.774 198 G HN 0.460 nan 8.290 nan 0.000 0.543 199 D N -0.567 119.918 120.400 0.141 0.000 2.240 199 D HA 0.018 4.658 4.640 0.000 0.000 0.206 199 D C 2.252 178.716 176.300 0.273 0.000 0.963 199 D CA 0.863 54.974 54.000 0.185 0.000 0.863 199 D CB 0.180 41.032 40.800 0.086 0.000 0.973 199 D HN 0.169 nan 8.370 nan 0.000 0.501 200 T N 0.157 114.849 114.554 0.229 0.000 3.034 200 T HA 0.099 4.449 4.350 0.000 0.000 0.248 200 T C 0.361 175.279 174.700 0.363 0.000 1.040 200 T CA 0.247 62.482 62.100 0.225 0.000 1.107 200 T CB 0.876 69.809 68.868 0.108 0.000 0.932 200 T HN 0.053 nan 8.240 nan 0.000 0.474 201 E N 0.347 120.683 120.200 0.227 0.000 2.256 201 E HA 0.724 5.074 4.350 0.000 0.000 0.267 201 E C -1.080 175.337 176.600 -0.305 0.000 0.892 201 E CA -0.862 55.580 56.400 0.070 0.000 0.775 201 E CB 2.277 31.983 29.700 0.010 0.000 1.207 201 E HN 0.219 nan 8.360 nan 0.000 0.420 202 A N 1.571 124.120 122.820 -0.453 0.000 2.354 202 A HA 0.676 4.996 4.320 0.000 0.000 0.321 202 A C -1.049 176.351 177.584 -0.306 0.000 1.125 202 A CA -0.663 50.982 52.037 -0.653 0.000 0.799 202 A CB 1.699 20.130 19.000 -0.948 0.000 1.293 202 A HN 0.372 nan 8.150 nan 0.000 0.452 203 V N 0.903 120.660 119.914 -0.261 0.000 2.667 203 V HA 0.670 4.790 4.120 0.000 0.000 0.308 203 V C -0.133 175.878 176.094 -0.139 0.000 1.048 203 V CA -0.728 61.473 62.300 -0.165 0.000 0.928 203 V CB 1.711 33.451 31.823 -0.139 0.000 1.004 203 V HN 0.917 nan 8.190 nan 0.000 0.444 204 R N 5.446 125.881 120.500 -0.108 0.000 2.388 204 R HA 0.532 4.872 4.340 0.000 0.000 0.314 204 R C -0.929 175.310 176.300 -0.101 0.000 0.959 204 R CA -0.563 55.487 56.100 -0.083 0.000 0.851 204 R CB 0.970 31.240 30.300 -0.050 0.000 1.168 204 R HN 0.724 nan 8.270 nan 0.000 0.472 205 I N 4.284 124.804 120.570 -0.083 0.000 2.517 205 I HA 0.106 4.276 4.170 0.000 0.000 0.285 205 I C 0.914 176.984 176.117 -0.079 0.000 1.106 205 I CA -0.103 61.144 61.300 -0.088 0.000 1.402 205 I CB 1.137 39.107 38.000 -0.050 0.000 1.399 205 I HN 0.718 nan 8.210 nan 0.000 0.535 206 A N 4.972 127.713 122.820 -0.132 0.000 2.587 206 A HA -0.007 4.313 4.320 0.000 0.000 0.235 206 A C 1.558 179.147 177.584 0.008 0.000 1.044 206 A CA 0.531 52.532 52.037 -0.061 0.000 0.754 206 A CB 0.157 19.151 19.000 -0.009 0.000 0.968 206 A HN 0.948 nan 8.150 nan 0.000 0.509 207 S N 1.977 117.691 115.700 0.023 0.000 2.419 207 S HA -0.184 4.286 4.470 0.000 0.000 0.233 207 S C 1.524 176.145 174.600 0.036 0.000 1.016 207 S CA 1.542 59.759 58.200 0.027 0.000 0.974 207 S CB -0.263 62.953 63.200 0.027 0.000 0.786 207 S HN 0.756 nan 8.310 nan 0.000 0.492 208 K N 0.858 121.290 120.400 0.053 0.000 2.148 208 K HA 0.095 4.416 4.320 0.000 0.000 0.204 208 K C 0.176 176.806 176.600 0.049 0.000 1.050 208 K CA 0.501 56.819 56.287 0.052 0.000 0.942 208 K CB -0.403 32.136 32.500 0.063 0.000 0.724 208 K HN 0.278 nan 8.250 nan 0.000 0.446 209 V N 2.212 122.161 119.914 0.058 0.000 2.557 209 V HA -0.034 4.086 4.120 0.000 0.000 0.301 209 V C 1.065 177.177 176.094 0.029 0.000 1.026 209 V CA 0.006 62.334 62.300 0.046 0.000 1.137 209 V CB 0.449 32.297 31.823 0.042 0.000 0.917 209 V HN 0.288 nan 8.190 nan 0.000 0.484 210 G N 3.215 112.029 108.800 0.024 0.000 2.572 210 G HA2 0.417 4.377 3.960 0.000 0.000 0.261 210 G HA3 0.417 4.377 3.960 0.000 0.000 0.261 210 G C 1.064 175.973 174.900 0.015 0.000 1.197 210 G CA -0.035 45.076 45.100 0.018 0.000 0.870 210 G HN 1.047 nan 8.290 nan 0.000 0.548 211 A N 0.468 123.297 122.820 0.014 0.000 1.940 211 A HA -0.126 4.194 4.320 0.000 0.000 0.219 211 A C 2.332 179.921 177.584 0.008 0.000 1.176 211 A CA 1.935 53.980 52.037 0.012 0.000 0.631 211 A CB -0.430 18.578 19.000 0.013 0.000 0.814 211 A HN 0.693 nan 8.150 nan 0.000 0.446 212 R N -0.290 120.215 120.500 0.008 0.000 2.081 212 R HA -0.156 4.184 4.340 0.000 0.000 0.235 212 R C 2.225 178.528 176.300 0.004 0.000 1.131 212 R CA 1.997 58.101 56.100 0.005 0.000 0.960 212 R CB -0.241 30.063 30.300 0.006 0.000 0.856 212 R HN 0.527 nan 8.270 nan 0.000 0.436 213 K N -0.063 120.341 120.400 0.007 0.000 2.243 213 K HA -0.043 4.277 4.320 0.000 0.000 0.201 213 K C 2.152 178.754 176.600 0.003 0.000 1.051 213 K CA 0.604 56.896 56.287 0.007 0.000 0.970 213 K CB 0.149 32.657 32.500 0.014 0.000 0.755 213 K HN 0.115 nan 8.250 nan 0.000 0.465 214 R N 0.678 121.180 120.500 0.003 0.000 2.073 214 R HA -0.163 4.177 4.340 0.000 0.000 0.234 214 R C 2.227 178.522 176.300 -0.010 0.000 1.134 214 R CA 1.843 57.941 56.100 -0.003 0.000 0.952 214 R CB -0.181 30.119 30.300 0.002 0.000 0.850 214 R HN 0.340 nan 8.270 nan 0.000 0.433 215 E N 0.746 120.942 120.200 -0.007 0.000 2.097 215 E HA -0.251 4.099 4.350 0.000 0.000 0.196 215 E C 1.987 178.578 176.600 -0.014 0.000 1.000 215 E CA 1.397 57.791 56.400 -0.011 0.000 0.804 215 E CB 0.116 29.812 29.700 -0.007 0.000 0.740 215 E HN 0.264 nan 8.360 nan 0.000 0.454 216 R N 0.071 120.564 120.500 -0.010 0.000 2.066 216 R HA -0.074 4.266 4.340 0.000 0.000 0.232 216 R C 2.591 178.881 176.300 -0.016 0.000 1.131 216 R CA 1.534 57.627 56.100 -0.011 0.000 0.955 216 R CB -0.323 29.973 30.300 -0.007 0.000 0.851 216 R HN 0.276 nan 8.270 nan 0.000 0.432 217 I N 1.003 121.564 120.570 -0.016 0.000 2.163 217 I HA -0.295 3.875 4.170 0.000 0.000 0.243 217 I C 2.134 178.231 176.117 -0.034 0.000 1.085 217 I CA 1.539 62.825 61.300 -0.023 0.000 1.347 217 I CB -0.323 37.663 38.000 -0.023 0.000 1.044 217 I HN 0.269 nan 8.210 nan 0.000 0.408 218 E N 0.538 120.717 120.200 -0.035 0.000 2.110 218 E HA -0.269 4.081 4.350 0.000 0.000 0.193 218 E C 2.041 178.614 176.600 -0.045 0.000 0.988 218 E CA 1.568 57.941 56.400 -0.046 0.000 0.804 218 E CB -0.075 29.598 29.700 -0.045 0.000 0.745 218 E HN 0.653 nan 8.360 nan 0.000 0.458 219 E N 0.759 120.938 120.200 -0.035 0.000 2.158 219 E HA -0.163 4.187 4.350 0.000 0.000 0.191 219 E C 1.778 178.359 176.600 -0.031 0.000 0.982 219 E CA 0.859 57.239 56.400 -0.033 0.000 0.823 219 E CB -0.053 29.632 29.700 -0.026 0.000 0.766 219 E HN 0.160 nan 8.360 nan 0.000 0.468 220 E N 0.238 120.421 120.200 -0.029 0.000 2.371 220 E HA 0.030 4.380 4.350 0.000 0.000 0.194 220 E C 1.874 178.453 176.600 -0.034 0.000 1.012 220 E CA 0.590 56.974 56.400 -0.027 0.000 0.860 220 E CB 0.106 29.793 29.700 -0.022 0.000 0.811 220 E HN 0.411 nan 8.360 nan 0.000 0.502 221 A N 1.165 123.959 122.820 -0.043 0.000 1.897 221 A HA -0.207 4.113 4.320 0.000 0.000 0.215 221 A C 1.998 179.547 177.584 -0.057 0.000 1.181 221 A CA 1.515 53.518 52.037 -0.055 0.000 0.620 221 A CB -0.415 18.543 19.000 -0.069 0.000 0.821 221 A HN 0.329 nan 8.150 nan 0.000 0.443 222 E N -0.076 120.091 120.200 -0.055 0.000 2.110 222 E HA -0.230 4.120 4.350 0.000 0.000 0.193 222 E C 1.007 177.584 176.600 -0.039 0.000 0.988 222 E CA 1.425 57.795 56.400 -0.051 0.000 0.804 222 E CB -0.199 29.471 29.700 -0.050 0.000 0.745 222 E HN 0.511 nan 8.360 nan 0.000 0.458 223 D N -0.142 120.239 120.400 -0.033 0.000 2.312 223 D HA -0.049 4.591 4.640 0.000 0.000 0.211 223 D C 1.189 177.475 176.300 -0.023 0.000 0.964 223 D CA 1.002 54.987 54.000 -0.025 0.000 0.877 223 D CB 0.262 41.049 40.800 -0.021 0.000 0.924 223 D HN 0.310 nan 8.370 nan 0.000 0.515 224 A N -0.251 122.552 122.820 -0.029 0.000 2.345 224 A HA 0.436 4.756 4.320 0.000 0.000 0.225 224 A C 1.594 179.162 177.584 -0.027 0.000 1.243 224 A CA 0.711 52.732 52.037 -0.026 0.000 0.875 224 A CB 0.049 19.031 19.000 -0.029 0.000 0.929 224 A HN 0.165 nan 8.150 nan 0.000 0.502 225 G N -0.365 108.417 108.800 -0.030 0.000 2.160 225 G HA2 -0.225 3.735 3.960 0.000 0.000 0.251 225 G HA3 -0.225 3.735 3.960 0.000 0.000 0.251 225 G C -0.015 174.857 174.900 -0.046 0.000 1.008 225 G CA 0.448 45.533 45.100 -0.026 0.000 0.724 225 G HN 0.512 nan 8.290 nan 0.000 0.514 226 I N 0.198 120.723 120.570 -0.075 0.000 2.359 226 I HA 0.394 4.564 4.170 0.000 0.000 0.294 226 I C 0.877 176.892 176.117 -0.169 0.000 0.987 226 I CA -0.984 60.236 61.300 -0.132 0.000 1.225 226 I CB 1.469 39.395 38.000 -0.124 0.000 1.366 226 I HN 0.167 nan 8.210 nan 0.000 0.466 227 R N 5.227 125.563 120.500 -0.274 0.000 2.441 227 R HA 0.498 4.838 4.340 0.000 0.000 0.284 227 R C -1.317 174.827 176.300 -0.261 0.000 1.070 227 R CA -0.376 55.565 56.100 -0.265 0.000 1.047 227 R CB 1.207 31.299 30.300 -0.347 0.000 1.016 227 R HN 0.462 nan 8.270 nan 0.000 0.477 228 V N 7.194 127.000 119.914 -0.179 0.000 2.334 228 V HA 0.113 4.233 4.120 0.000 0.000 0.281 228 V C 1.283 177.302 176.094 -0.125 0.000 1.016 228 V CA -0.425 61.788 62.300 -0.146 0.000 0.832 228 V CB 1.436 33.197 31.823 -0.104 0.000 0.999 228 V HN 0.882 nan 8.190 nan 0.000 0.439 229 L N 3.500 124.639 121.223 -0.140 0.000 2.079 229 L HA -0.081 4.259 4.340 0.000 0.000 0.210 229 L C 1.216 178.081 176.870 -0.009 0.000 1.081 229 L CA 1.170 55.949 54.840 -0.101 0.000 0.752 229 L CB -0.170 41.817 42.059 -0.120 0.000 0.896 229 L HN 0.869 nan 8.230 nan 0.000 0.433 230 N N -0.097 118.602 118.700 -0.003 0.000 2.976 230 N HA 0.258 4.998 4.740 0.000 0.000 0.255 230 N C -2.744 172.789 175.510 0.038 0.000 1.312 230 N CA -1.548 51.527 53.050 0.042 0.000 0.897 230 N CB 0.193 38.701 38.487 0.034 0.000 1.184 230 N HN 0.057 nan 8.380 nan 0.000 0.497 231 P HA 0.202 nan 4.420 nan 0.000 0.276 231 P C -0.324 177.003 177.300 0.046 0.000 1.244 231 P CA -0.045 63.045 63.100 -0.017 0.000 0.801 231 P CB 1.017 32.640 31.700 -0.128 0.000 1.006 232 T N 1.617 116.163 114.554 -0.014 0.000 2.889 232 T HA 0.264 4.614 4.350 0.000 0.000 0.291 232 T C -0.519 174.173 174.700 -0.014 0.000 0.995 232 T CA 0.361 62.494 62.100 0.055 0.000 1.092 232 T CB -0.115 68.764 68.868 0.019 0.000 0.954 232 T HN 0.181 nan 8.240 nan 0.000 0.506 233 Y N 2.005 122.303 120.300 -0.003 0.000 2.369 233 Y HA 0.468 5.018 4.550 0.000 0.000 0.337 233 Y C 0.146 176.045 175.900 -0.001 0.000 0.961 233 Y CA -0.745 57.354 58.100 -0.001 0.000 1.186 233 Y CB 0.744 39.205 38.460 0.001 0.000 1.139 233 Y HN 0.304 nan 8.280 nan 0.000 0.494 234 V N 3.268 123.214 119.914 0.053 0.000 2.732 234 V HA 0.364 4.484 4.120 0.000 0.000 0.310 234 V C -0.561 175.560 176.094 0.046 0.000 1.053 234 V CA -1.299 61.025 62.300 0.041 0.000 0.957 234 V CB 1.815 33.639 31.823 0.002 0.000 1.018 234 V HN 0.560 nan 8.190 nan 0.000 0.452 235 E N 2.297 122.522 120.200 0.040 0.000 2.152 235 E HA 0.519 4.869 4.350 0.000 0.000 0.285 235 E C -0.530 176.082 176.600 0.020 0.000 1.043 235 E CA -0.132 56.289 56.400 0.035 0.000 0.839 235 E CB 1.048 30.767 29.700 0.031 0.000 1.069 235 E HN 0.365 nan 8.360 nan 0.000 0.399 236 V N 0.000 119.924 119.914 0.017 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.305 62.300 0.008 0.000 1.235 236 V CB 0.000 31.823 31.823 0.000 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556