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 1vq8_1_Y 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 0.000 174.711 174.700 0.018 0.000 1.109 95 T CA 0.000 62.108 62.100 0.014 0.000 1.349 95 T CB 0.000 68.875 68.868 0.011 0.000 0.612 96 E N 0.931 121.146 120.200 0.024 0.000 2.430 96 E HA 0.655 5.005 4.350 0.000 0.000 0.279 96 E C -1.492 175.137 176.600 0.049 0.000 1.003 96 E CA -1.137 55.282 56.400 0.032 0.000 0.801 96 E CB 1.151 30.870 29.700 0.031 0.000 1.313 96 E HN 0.093 nan 8.360 nan 0.000 0.459 97 L N 1.617 122.882 121.223 0.071 0.000 2.349 97 L HA 0.341 4.681 4.340 0.000 0.000 0.275 97 L C -0.070 176.901 176.870 0.168 0.000 1.115 97 L CA -0.180 54.736 54.840 0.128 0.000 0.820 97 L CB 0.906 43.055 42.059 0.150 0.000 1.135 97 L HN 0.520 nan 8.230 nan 0.000 0.445 98 Q N 2.215 122.099 119.800 0.140 0.000 2.315 98 Q HA 0.567 4.907 4.340 0.000 0.000 0.273 98 Q C -0.972 174.919 176.000 -0.182 0.000 1.053 98 Q CA -0.803 55.026 55.803 0.043 0.000 0.817 98 Q CB 2.726 31.463 28.738 -0.002 0.000 1.326 98 Q HN 0.745 nan 8.270 nan 0.000 0.423 99 A N 2.298 124.833 122.820 -0.476 0.000 2.371 99 A HA 0.468 4.788 4.320 0.000 0.000 0.257 99 A C -0.185 177.170 177.584 -0.382 0.000 1.089 99 A CA -0.263 51.257 52.037 -0.862 0.000 0.794 99 A CB 0.432 18.817 19.000 -1.024 0.000 1.029 99 A HN 0.668 nan 8.150 nan 0.000 0.488 100 R N 0.535 120.845 120.500 -0.318 0.000 2.531 100 R HA 0.548 4.888 4.340 0.000 0.000 0.273 100 R C 0.810 177.016 176.300 -0.158 0.000 1.070 100 R CA 0.868 56.859 56.100 -0.180 0.000 1.112 100 R CB 0.737 30.955 30.300 -0.136 0.000 1.049 100 R HN 1.596 nan 8.270 nan 0.000 0.508 101 G N 0.776 109.509 108.800 -0.112 0.000 2.760 101 G HA2 -0.244 3.716 3.960 0.000 0.000 0.246 101 G HA3 -0.244 3.716 3.960 0.000 0.000 0.246 101 G C -0.367 174.481 174.900 -0.086 0.000 1.359 101 G CA -0.927 44.115 45.100 -0.097 0.000 0.861 101 G HN 0.496 nan 8.290 nan 0.000 0.541 102 L N 1.483 122.659 121.223 -0.079 0.000 2.416 102 L HA 0.170 4.510 4.340 0.000 0.000 0.243 102 L C 2.213 179.047 176.870 -0.060 0.000 1.373 102 L CA 0.291 55.097 54.840 -0.057 0.000 1.227 102 L CB -0.717 41.313 42.059 -0.049 0.000 1.428 102 L HN 0.732 nan 8.230 nan 0.000 0.425 103 T N -0.030 114.489 114.554 -0.059 0.000 2.684 103 T HA -0.132 4.218 4.350 0.000 0.000 0.267 103 T C 1.534 176.234 174.700 0.001 0.000 1.036 103 T CA 1.416 63.489 62.100 -0.045 0.000 1.148 103 T CB 0.044 68.882 68.868 -0.051 0.000 0.863 103 T HN 0.446 nan 8.240 nan 0.000 0.436 104 E N 1.180 121.389 120.200 0.015 0.000 2.445 104 E HA 0.122 4.472 4.350 0.000 0.000 0.189 104 E C 0.546 177.187 176.600 0.069 0.000 1.069 104 E CA 0.021 56.446 56.400 0.042 0.000 0.871 104 E CB -0.015 29.704 29.700 0.031 0.000 0.991 104 E HN 0.453 nan 8.360 nan 0.000 0.481 105 K N 1.176 121.626 120.400 0.084 0.000 2.350 105 K HA 0.101 4.421 4.320 0.000 0.000 0.279 105 K C -0.363 176.416 176.600 0.297 0.000 1.027 105 K CA 0.379 56.758 56.287 0.153 0.000 0.969 105 K CB 0.615 33.200 32.500 0.141 0.000 0.954 105 K HN -0.189 nan 8.250 nan 0.000 0.474 106 T N 5.679 120.341 114.554 0.181 0.000 2.885 106 T HA 0.441 4.791 4.350 0.000 0.000 0.285 106 T C -2.452 172.111 174.700 -0.228 0.000 1.019 106 T CA -1.349 60.746 62.100 -0.009 0.000 1.010 106 T CB 1.757 70.597 68.868 -0.048 0.000 1.022 106 T HN 0.561 nan 8.240 nan 0.000 0.466 107 P HA 0.398 nan 4.420 nan 0.000 0.280 107 P C -1.426 175.689 177.300 -0.309 0.000 1.272 107 P CA -0.707 61.982 63.100 -0.685 0.000 0.819 107 P CB 0.883 31.842 31.700 -1.235 0.000 1.122 108 D N 1.605 121.897 120.400 -0.180 0.000 2.274 108 D HA 0.396 5.036 4.640 0.000 0.000 0.239 108 D C -0.040 176.198 176.300 -0.104 0.000 1.104 108 D CA -0.190 53.744 54.000 -0.110 0.000 0.840 108 D CB 1.212 41.976 40.800 -0.059 0.000 1.100 108 D HN 0.250 nan 8.370 nan 0.000 0.477 109 L N 1.207 122.374 121.223 -0.094 0.000 2.346 109 L HA 0.315 4.655 4.340 0.000 0.000 0.274 109 L C 1.048 177.889 176.870 -0.049 0.000 1.007 109 L CA -0.977 53.819 54.840 -0.074 0.000 0.818 109 L CB 1.875 43.885 42.059 -0.082 0.000 1.284 109 L HN 0.407 nan 8.230 nan 0.000 0.424 110 S N -0.290 115.389 115.700 -0.036 0.000 2.598 110 S HA 0.028 4.498 4.470 0.000 0.000 0.256 110 S C 0.574 175.159 174.600 -0.026 0.000 1.350 110 S CA -0.441 57.744 58.200 -0.026 0.000 0.984 110 S CB 0.719 63.907 63.200 -0.019 0.000 0.930 110 S HN 0.639 nan 8.310 nan 0.000 0.577 111 D N 0.461 120.849 120.400 -0.020 0.000 2.117 111 D HA -0.084 4.556 4.640 0.000 0.000 0.198 111 D C 1.768 178.058 176.300 -0.016 0.000 0.982 111 D CA 1.422 55.411 54.000 -0.018 0.000 0.828 111 D CB -0.321 40.471 40.800 -0.014 0.000 0.967 111 D HN 0.767 nan 8.370 nan 0.000 0.464 112 E N 0.839 121.030 120.200 -0.014 0.000 2.268 112 E HA -0.126 4.224 4.350 0.000 0.000 0.195 112 E C 1.138 177.732 176.600 -0.011 0.000 0.995 112 E CA 0.885 57.278 56.400 -0.011 0.000 0.836 112 E CB 0.084 29.779 29.700 -0.008 0.000 0.763 112 E HN 0.085 nan 8.360 nan 0.000 0.491 113 D N -0.801 119.590 120.400 -0.016 0.000 2.183 113 D HA 0.049 4.689 4.640 0.000 0.000 0.205 113 D C 1.641 177.929 176.300 -0.021 0.000 0.962 113 D CA 1.323 55.313 54.000 -0.017 0.000 0.849 113 D CB -0.252 40.534 40.800 -0.023 0.000 0.978 113 D HN 0.261 nan 8.370 nan 0.000 0.488 114 A N 0.476 123.280 122.820 -0.028 0.000 2.015 114 A HA -0.139 4.181 4.320 0.000 0.000 0.219 114 A C 2.108 179.680 177.584 -0.020 0.000 1.163 114 A CA 1.178 53.196 52.037 -0.032 0.000 0.646 114 A CB -0.379 18.599 19.000 -0.037 0.000 0.806 114 A HN 0.095 nan 8.150 nan 0.000 0.448 115 R N -0.315 120.177 120.500 -0.013 0.000 2.073 115 R HA 0.037 4.377 4.340 0.000 0.000 0.229 115 R C 1.768 178.069 176.300 0.002 0.000 1.120 115 R CA 1.242 57.339 56.100 -0.005 0.000 0.967 115 R CB -0.288 30.008 30.300 -0.005 0.000 0.862 115 R HN 0.504 nan 8.270 nan 0.000 0.436 116 L N 0.628 121.852 121.223 0.001 0.000 2.179 116 L HA -0.110 4.230 4.340 0.000 0.000 0.208 116 L C 2.347 179.227 176.870 0.016 0.000 1.096 116 L CA 0.263 55.108 54.840 0.008 0.000 0.779 116 L CB -0.332 41.730 42.059 0.005 0.000 0.922 116 L HN 0.253 nan 8.230 nan 0.000 0.443 117 L N -0.237 120.991 121.223 0.009 0.000 2.027 117 L HA -0.158 4.182 4.340 0.000 0.000 0.206 117 L C 2.445 179.335 176.870 0.033 0.000 1.074 117 L CA 2.011 56.859 54.840 0.014 0.000 0.745 117 L CB -0.696 41.357 42.059 -0.011 0.000 0.898 117 L HN 0.093 nan 8.230 nan 0.000 0.433 118 T N -0.876 113.690 114.554 0.019 0.000 2.833 118 T HA -0.243 4.107 4.350 0.000 0.000 0.269 118 T C 1.733 176.485 174.700 0.087 0.000 1.054 118 T CA 1.641 63.766 62.100 0.042 0.000 1.135 118 T CB -0.130 68.748 68.868 0.016 0.000 0.869 118 T HN 0.489 nan 8.240 nan 0.000 0.466 119 Q N 0.907 120.739 119.800 0.053 0.000 2.016 119 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 119 Q C 2.534 178.566 176.000 0.053 0.000 0.978 119 Q CA 1.192 57.021 55.803 0.044 0.000 0.833 119 Q CB -0.104 28.648 28.738 0.023 0.000 0.895 119 Q HN 0.376 nan 8.270 nan 0.000 0.427 120 R N -0.298 120.237 120.500 0.058 0.000 2.113 120 R HA -0.254 4.086 4.340 0.000 0.000 0.244 120 R C 2.465 178.810 176.300 0.075 0.000 1.142 120 R CA 2.011 58.146 56.100 0.059 0.000 0.953 120 R CB -0.631 29.704 30.300 0.059 0.000 0.860 120 R HN 0.525 nan 8.270 nan 0.000 0.438 121 H N 0.082 119.153 119.070 0.001 0.000 2.457 121 H HA -0.081 4.475 4.556 0.000 0.000 0.294 121 H C 2.015 177.342 175.328 -0.001 0.000 1.064 121 H CA 1.533 57.580 56.048 -0.002 0.000 1.330 121 H CB 0.083 29.842 29.762 -0.006 0.000 1.395 121 H HN 0.224 nan 8.280 nan 0.000 0.541 122 R N 0.422 120.924 120.500 0.004 0.000 2.090 122 R HA -0.024 4.316 4.340 0.000 0.000 0.219 122 R C 2.214 178.475 176.300 -0.064 0.000 1.100 122 R CA 0.974 57.044 56.100 -0.050 0.000 0.991 122 R CB 0.075 30.394 30.300 0.032 0.000 0.893 122 R HN 0.169 nan 8.270 nan 0.000 0.443 123 V N 0.743 120.641 119.914 -0.026 0.000 2.379 123 V HA 0.028 4.148 4.120 0.000 0.000 0.245 123 V C 1.589 177.672 176.094 -0.018 0.000 1.044 123 V CA 1.293 63.583 62.300 -0.018 0.000 1.036 123 V CB -0.937 30.886 31.823 0.000 0.000 0.664 123 V HN 0.753 nan 8.190 nan 0.000 0.453 124 G N 1.296 110.085 108.800 -0.019 0.000 2.578 124 G HA2 -0.291 3.669 3.960 0.000 0.000 0.275 124 G HA3 -0.291 3.669 3.960 0.000 0.000 0.275 124 G C -0.127 174.799 174.900 0.044 0.000 1.271 124 G CA 0.609 45.701 45.100 -0.012 0.000 0.941 124 G HN 0.911 nan 8.290 nan 0.000 0.564 125 K N -1.084 119.333 120.400 0.029 0.000 2.642 125 K HA 0.634 4.954 4.320 0.000 0.000 0.290 125 K C -3.076 173.452 176.600 -0.120 0.000 1.006 125 K CA -1.248 55.074 56.287 0.058 0.000 0.869 125 K CB 1.484 34.090 32.500 0.177 0.000 1.499 125 K HN 0.650 nan 8.250 nan 0.000 0.403 126 P HA 0.112 nan 4.420 nan 0.000 0.274 126 P C -0.002 176.969 177.300 -0.548 0.000 1.256 126 P CA -0.318 62.430 63.100 -0.588 0.000 0.795 126 P CB 0.808 31.930 31.700 -0.964 0.000 1.038 127 Q N -0.461 119.133 119.800 -0.343 0.000 2.124 127 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 127 Q C 0.014 175.984 176.000 -0.049 0.000 0.977 127 Q CA 0.800 56.515 55.803 -0.147 0.000 0.850 127 Q CB -0.410 28.283 28.738 -0.075 0.000 0.901 127 Q HN 0.450 nan 8.270 nan 0.000 0.429 128 F N 0.594 120.459 119.950 -0.143 0.000 3.071 128 F HA -0.222 4.305 4.527 0.000 0.000 0.295 128 F C -0.202 175.651 175.800 0.088 0.000 0.919 128 F CA -0.465 57.408 58.000 -0.211 0.000 1.050 128 F CB -1.424 37.303 39.000 -0.455 0.000 1.040 128 F HN 0.141 nan 8.300 nan 0.000 0.692 129 N N 1.036 119.906 118.700 0.283 0.000 2.508 129 N HA 0.292 5.032 4.740 0.000 0.000 0.285 129 N C 0.385 176.128 175.510 0.387 0.000 1.144 129 N CA -0.699 52.473 53.050 0.202 0.000 0.978 129 N CB 0.846 39.233 38.487 -0.166 0.000 1.180 129 N HN 0.307 nan 8.380 nan 0.000 0.484 130 R N 0.996 121.620 120.500 0.206 0.000 2.640 130 R HA -0.085 4.255 4.340 0.000 0.000 0.270 130 R C 0.408 176.803 176.300 0.159 0.000 1.024 130 R CA -0.093 56.030 56.100 0.039 0.000 1.085 130 R CB 0.427 30.695 30.300 -0.054 0.000 0.963 130 R HN 0.571 nan 8.270 nan 0.000 0.426 131 Q N 3.264 123.077 119.800 0.023 0.000 2.286 131 Q HA -0.103 4.237 4.340 0.000 0.000 0.290 131 Q C -0.748 175.290 176.000 0.062 0.000 1.049 131 Q CA 0.202 56.056 55.803 0.085 0.000 0.923 131 Q CB 0.612 29.354 28.738 0.008 0.000 1.183 131 Q HN 0.709 nan 8.270 nan 0.000 0.383 132 D N 0.993 121.435 120.400 0.070 0.000 3.039 132 D HA -0.264 4.376 4.640 0.000 0.000 0.222 132 D C 0.884 177.037 176.300 -0.245 0.000 1.179 132 D CA 1.534 55.422 54.000 -0.186 0.000 0.880 132 D CB -1.448 39.252 40.800 -0.166 0.000 1.115 132 D HN 0.958 nan 8.370 nan 0.000 0.416 133 H N 0.039 119.102 119.070 -0.012 0.000 2.456 133 H HA -0.155 4.401 4.556 0.000 0.000 0.296 133 H C 1.748 177.071 175.328 -0.009 0.000 1.079 133 H CA 1.966 58.013 56.048 -0.003 0.000 1.322 133 H CB -0.600 29.198 29.762 0.060 0.000 1.388 133 H HN 0.642 nan 8.280 nan 0.000 0.538 134 H N 0.170 118.723 119.070 -0.862 0.000 2.547 134 H HA 0.211 4.767 4.556 0.000 0.000 0.272 134 H C 1.662 176.858 175.328 -0.221 0.000 0.989 134 H CA 0.381 56.102 56.048 -0.545 0.000 1.214 134 H CB 0.045 29.489 29.762 -0.530 0.000 1.389 134 H HN 0.254 nan 8.280 nan 0.000 0.577 135 K N -0.500 119.498 120.400 -0.669 0.000 2.356 135 K HA 0.111 4.431 4.320 0.000 0.000 0.195 135 K C -0.085 176.397 176.600 -0.196 0.000 1.037 135 K CA 0.230 56.274 56.287 -0.405 0.000 1.014 135 K CB 0.533 32.767 32.500 -0.445 0.000 0.815 135 K HN -0.013 nan 8.250 nan 0.000 0.507 136 K N 0.552 120.858 120.400 -0.157 0.000 2.565 136 K HA 0.184 4.504 4.320 0.000 0.000 0.249 136 K C -0.205 176.371 176.600 -0.041 0.000 0.958 136 K CA -0.234 56.004 56.287 -0.082 0.000 0.806 136 K CB 1.194 33.648 32.500 -0.076 0.000 1.194 136 K HN -0.262 nan 8.250 nan 0.000 0.434 137 K N 1.705 122.091 120.400 -0.022 0.000 2.152 137 K HA -0.188 4.132 4.320 0.000 0.000 0.206 137 K C 1.237 177.841 176.600 0.007 0.000 1.048 137 K CA 1.634 57.922 56.287 0.002 0.000 0.933 137 K CB 0.075 32.577 32.500 0.003 0.000 0.721 137 K HN 0.521 nan 8.250 nan 0.000 0.447 138 R N 0.357 120.855 120.500 -0.004 0.000 2.316 138 R HA 0.035 4.375 4.340 0.000 0.000 0.202 138 R C 0.125 176.424 176.300 -0.000 0.000 1.029 138 R CA 0.328 56.426 56.100 -0.003 0.000 1.018 138 R CB 0.008 30.302 30.300 -0.011 0.000 0.888 138 R HN -0.168 nan 8.270 nan 0.000 0.471 139 V N 2.782 122.698 119.914 0.004 0.000 2.333 139 V HA 0.165 4.285 4.120 0.000 0.000 0.274 139 V C 0.320 176.450 176.094 0.059 0.000 1.028 139 V CA -0.665 61.643 62.300 0.014 0.000 0.851 139 V CB 1.139 32.961 31.823 -0.003 0.000 1.000 139 V HN 0.449 nan 8.190 nan 0.000 0.456 140 S N 3.184 118.911 115.700 0.045 0.000 2.624 140 S HA 0.123 4.593 4.470 0.000 0.000 0.263 140 S C 1.281 175.914 174.600 0.055 0.000 1.287 140 S CA 0.381 58.614 58.200 0.056 0.000 0.990 140 S CB 1.368 64.584 63.200 0.026 0.000 0.950 140 S HN 0.633 nan 8.310 nan 0.000 0.561 141 T N 1.091 115.642 114.554 -0.004 0.000 2.995 141 T HA 0.024 4.374 4.350 0.000 0.000 0.269 141 T C 1.034 175.702 174.700 -0.052 0.000 1.091 141 T CA 1.097 63.098 62.100 -0.166 0.000 1.128 141 T CB -0.668 68.050 68.868 -0.251 0.000 0.891 141 T HN 0.770 nan 8.240 nan 0.000 0.492 142 S N 1.805 117.506 115.700 0.002 0.000 2.626 142 S HA -0.049 4.421 4.470 0.000 0.000 0.303 142 S C -0.114 174.533 174.600 0.079 0.000 1.256 142 S CA -0.583 57.645 58.200 0.048 0.000 1.069 142 S CB -0.180 63.038 63.200 0.029 0.000 0.807 142 S HN 0.501 nan 8.310 nan 0.000 0.500 143 W N 7.005 128.289 121.300 -0.025 0.000 2.264 143 W HA 0.198 4.858 4.660 0.000 0.000 0.331 143 W C -0.309 176.202 176.519 -0.014 0.000 1.364 143 W CA -0.290 57.045 57.345 -0.015 0.000 1.253 143 W CB 0.322 29.764 29.460 -0.030 0.000 1.215 143 W HN 0.595 nan 8.180 nan 0.000 0.561 144 R N 5.297 125.172 120.500 -1.041 0.000 2.574 144 R HA 0.162 4.502 4.340 0.000 0.000 0.288 144 R C -0.420 175.167 176.300 -1.189 0.000 1.004 144 R CA -1.108 54.517 56.100 -0.791 0.000 0.895 144 R CB 2.054 32.111 30.300 -0.405 0.000 1.191 144 R HN 0.537 nan 8.270 nan 0.000 0.444 145 K N 4.344 124.377 120.400 -0.612 0.000 2.472 145 K HA 0.077 4.397 4.320 0.000 0.000 0.280 145 K C -1.892 174.537 176.600 -0.286 0.000 1.028 145 K CA -0.883 55.231 56.287 -0.288 0.000 1.045 145 K CB 0.466 32.965 32.500 -0.003 0.000 0.902 145 K HN 0.227 nan 8.250 nan 0.000 0.478 146 P HA 0.070 nan 4.420 nan 0.000 0.276 146 P C -0.676 176.588 177.300 -0.060 0.000 1.253 146 P CA -0.061 62.956 63.100 -0.140 0.000 0.766 146 P CB 0.885 32.546 31.700 -0.065 0.000 0.845 147 R N 2.000 122.462 120.500 -0.064 0.000 2.365 147 R HA 0.154 4.494 4.340 0.000 0.000 0.223 147 R C 1.270 177.557 176.300 -0.021 0.000 0.899 147 R CA -0.113 55.967 56.100 -0.034 0.000 1.059 147 R CB 0.150 30.426 30.300 -0.040 0.000 1.086 147 R HN 0.521 nan 8.270 nan 0.000 0.522 148 G N 1.608 110.393 108.800 -0.025 0.000 2.353 148 G HA2 -0.090 3.870 3.960 0.000 0.000 0.239 148 G HA3 -0.090 3.870 3.960 0.000 0.000 0.239 148 G C 0.779 175.677 174.900 -0.004 0.000 1.295 148 G CA -0.294 44.797 45.100 -0.015 0.000 0.884 148 G HN 0.087 nan 8.290 nan 0.000 0.537 149 Q N 1.408 121.207 119.800 -0.002 0.000 2.124 149 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 149 Q C 2.385 178.389 176.000 0.007 0.000 0.977 149 Q CA 1.125 56.930 55.803 0.003 0.000 0.850 149 Q CB -0.068 28.671 28.738 0.002 0.000 0.901 149 Q HN 0.700 nan 8.270 nan 0.000 0.429 150 L N 0.382 121.607 121.223 0.004 0.000 2.607 150 L HA 0.167 4.507 4.340 0.000 0.000 0.228 150 L C 0.918 177.794 176.870 0.009 0.000 1.123 150 L CA -0.386 54.458 54.840 0.007 0.000 0.890 150 L CB 0.255 42.316 42.059 0.003 0.000 1.103 150 L HN -0.092 nan 8.230 nan 0.000 0.468 151 S N 0.843 116.548 115.700 0.008 0.000 2.626 151 S HA -0.051 4.419 4.470 0.000 0.000 0.303 151 S C 1.457 176.072 174.600 0.025 0.000 1.256 151 S CA -0.212 57.994 58.200 0.011 0.000 1.069 151 S CB 0.450 63.655 63.200 0.007 0.000 0.807 151 S HN 0.176 nan 8.310 nan 0.000 0.500 152 K N 4.098 124.515 120.400 0.028 0.000 2.155 152 K HA -0.098 4.222 4.320 0.000 0.000 0.203 152 K C 2.048 178.681 176.600 0.055 0.000 1.052 152 K CA 1.233 57.542 56.287 0.038 0.000 0.948 152 K CB -0.385 32.136 32.500 0.036 0.000 0.728 152 K HN 0.821 nan 8.250 nan 0.000 0.448 153 Q N 0.972 120.811 119.800 0.065 0.000 2.123 153 Q HA -0.079 4.261 4.340 0.000 0.000 0.199 153 Q C 2.261 178.325 176.000 0.107 0.000 0.966 153 Q CA 0.945 56.808 55.803 0.099 0.000 0.845 153 Q CB 0.133 28.944 28.738 0.120 0.000 0.907 153 Q HN 0.163 nan 8.270 nan 0.000 0.439 154 R N 0.193 120.741 120.500 0.079 0.000 2.075 154 R HA -0.078 4.262 4.340 0.000 0.000 0.232 154 R C 1.873 178.217 176.300 0.073 0.000 1.126 154 R CA 1.297 57.444 56.100 0.079 0.000 0.963 154 R CB 0.051 30.380 30.300 0.048 0.000 0.858 154 R HN 0.204 nan 8.270 nan 0.000 0.435 155 R N -0.594 119.940 120.500 0.058 0.000 2.316 155 R HA 0.045 4.385 4.340 0.000 0.000 0.202 155 R C 0.770 177.106 176.300 0.059 0.000 1.029 155 R CA 0.643 56.774 56.100 0.051 0.000 1.018 155 R CB 0.175 30.498 30.300 0.038 0.000 0.888 155 R HN 0.478 nan 8.270 nan 0.000 0.471 156 G N 2.000 110.844 108.800 0.074 0.000 2.225 156 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 156 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 156 G C 0.040 174.979 174.900 0.065 0.000 1.060 156 G CA -0.284 44.864 45.100 0.080 0.000 0.833 156 G HN 0.252 nan 8.290 nan 0.000 0.498 157 I N 0.370 120.974 120.570 0.058 0.000 2.496 157 I HA 0.149 4.319 4.170 0.000 0.000 0.285 157 I C 1.213 177.357 176.117 0.046 0.000 1.080 157 I CA -0.335 60.993 61.300 0.046 0.000 1.404 157 I CB 0.990 39.014 38.000 0.040 0.000 1.403 157 I HN 0.165 nan 8.210 nan 0.000 0.539 158 K N 5.411 125.833 120.400 0.038 0.000 2.453 158 K HA 0.130 4.450 4.320 0.000 0.000 0.280 158 K C 0.871 177.487 176.600 0.027 0.000 1.045 158 K CA 1.033 57.340 56.287 0.033 0.000 1.059 158 K CB 0.153 32.667 32.500 0.025 0.000 0.901 158 K HN 0.959 nan 8.250 nan 0.000 0.475 159 G N 4.150 112.965 108.800 0.026 0.000 2.253 159 G HA2 -0.166 3.794 3.960 0.000 0.000 0.209 159 G HA3 -0.166 3.794 3.960 0.000 0.000 0.209 159 G C 0.527 175.445 174.900 0.029 0.000 0.997 159 G CA -0.309 44.802 45.100 0.018 0.000 0.640 159 G HN 0.584 nan 8.290 nan 0.000 0.496 160 K N 1.517 121.945 120.400 0.047 0.000 2.476 160 K HA 0.458 4.778 4.320 0.000 0.000 0.196 160 K C 1.198 177.852 176.600 0.090 0.000 1.025 160 K CA 0.785 57.114 56.287 0.069 0.000 1.138 160 K CB -0.036 32.508 32.500 0.073 0.000 0.860 160 K HN 1.740 nan 8.250 nan 0.000 0.515 161 G N 1.784 110.622 108.800 0.063 0.000 2.721 161 G HA2 -0.171 3.789 3.960 0.000 0.000 0.686 161 G HA3 -0.171 3.789 3.960 0.000 0.000 0.686 161 G C -1.056 173.886 174.900 0.070 0.000 1.236 161 G CA -0.869 44.262 45.100 0.053 0.000 0.786 161 G HN 0.159 nan 8.290 nan 0.000 0.616 162 D N 0.199 120.581 120.400 -0.030 0.000 2.341 162 D HA 0.471 5.111 4.640 0.000 0.000 0.245 162 D C 0.639 176.995 176.300 0.093 0.000 1.106 162 D CA 0.729 54.724 54.000 -0.007 0.000 0.905 162 D CB 1.565 42.234 40.800 -0.218 0.000 1.202 162 D HN 0.462 nan 8.370 nan 0.000 0.426 163 T N 0.654 115.316 114.554 0.181 0.000 2.829 163 T HA 0.228 4.579 4.350 0.000 0.000 0.282 163 T C 0.037 174.710 174.700 -0.045 0.000 0.990 163 T CA -0.726 61.492 62.100 0.197 0.000 1.028 163 T CB 0.853 69.908 68.868 0.311 0.000 0.951 163 T HN 0.035 nan 8.240 nan 0.000 0.460 164 V N 6.008 125.590 119.914 -0.553 0.000 2.584 164 V HA 0.126 4.246 4.120 0.000 0.000 0.303 164 V C 0.509 176.472 176.094 -0.218 0.000 1.035 164 V CA 0.860 62.692 62.300 -0.780 0.000 1.172 164 V CB -0.247 30.947 31.823 -1.048 0.000 0.896 164 V HN 0.866 nan 8.190 nan 0.000 0.486 165 E N 2.640 122.806 120.200 -0.057 0.000 2.383 165 E HA 0.563 4.913 4.350 0.000 0.000 0.275 165 E C 0.626 177.298 176.600 0.120 0.000 0.918 165 E CA -0.358 56.111 56.400 0.116 0.000 0.764 165 E CB 1.974 31.829 29.700 0.258 0.000 1.252 165 E HN 0.525 nan 8.360 nan 0.000 0.449 166 A N 1.618 124.473 122.820 0.058 0.000 1.978 166 A HA -0.119 4.201 4.320 0.000 0.000 0.220 166 A C 1.922 179.536 177.584 0.050 0.000 1.170 166 A CA 1.968 54.025 52.037 0.034 0.000 0.636 166 A CB -0.953 18.055 19.000 0.014 0.000 0.810 166 A HN 0.736 nan 8.150 nan 0.000 0.448 167 G N -1.879 106.943 108.800 0.037 0.000 2.527 167 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 167 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 167 G C 1.043 175.872 174.900 -0.119 0.000 1.117 167 G CA 0.861 45.924 45.100 -0.062 0.000 0.759 167 G HN 0.494 nan 8.290 nan 0.000 0.556 168 F N 0.447 120.399 119.950 0.002 0.000 2.776 168 F HA 0.315 4.842 4.527 0.000 0.000 0.300 168 F C 1.578 177.383 175.800 0.008 0.000 1.116 168 F CA -0.396 57.626 58.000 0.037 0.000 1.375 168 F CB 0.234 39.302 39.000 0.114 0.000 1.109 168 F HN -0.174 nan 8.300 nan 0.000 0.585 169 R N 1.338 121.910 120.500 0.121 0.000 2.697 169 R HA 0.020 4.360 4.340 0.000 0.000 0.265 169 R C 0.674 177.006 176.300 0.052 0.000 1.009 169 R CA 0.230 56.366 56.100 0.061 0.000 1.099 169 R CB 0.162 30.477 30.300 0.025 0.000 0.965 169 R HN 0.184 nan 8.270 nan 0.000 0.428 170 S N 2.213 117.939 115.700 0.043 0.000 2.652 170 S HA 0.415 4.885 4.470 0.000 0.000 0.270 170 S C -2.391 172.222 174.600 0.023 0.000 1.243 170 S CA -1.484 56.738 58.200 0.037 0.000 0.999 170 S CB 0.976 64.199 63.200 0.039 0.000 0.973 170 S HN 0.284 nan 8.310 nan 0.000 0.544 171 P HA 0.146 nan 4.420 nan 0.000 0.263 171 P C 0.784 178.092 177.300 0.013 0.000 1.195 171 P CA 0.105 63.212 63.100 0.012 0.000 0.762 171 P CB 0.079 31.786 31.700 0.011 0.000 0.799 172 T N 3.019 117.579 114.554 0.009 0.000 2.649 172 T HA -0.283 4.067 4.350 0.000 0.000 0.268 172 T C 1.701 176.407 174.700 0.011 0.000 1.036 172 T CA 2.207 64.312 62.100 0.009 0.000 1.157 172 T CB -0.547 68.325 68.868 0.006 0.000 0.861 172 T HN 0.501 nan 8.240 nan 0.000 0.445 173 A N -0.265 122.560 122.820 0.008 0.000 2.172 173 A HA 0.126 4.446 4.320 0.000 0.000 0.216 173 A C 2.076 179.666 177.584 0.011 0.000 1.154 173 A CA 0.960 53.001 52.037 0.008 0.000 0.701 173 A CB -0.062 18.940 19.000 0.004 0.000 0.789 173 A HN 0.424 nan 8.150 nan 0.000 0.465 174 V N -1.529 118.394 119.914 0.015 0.000 3.426 174 V HA 0.145 4.265 4.120 0.000 0.000 0.279 174 V C 0.898 177.008 176.094 0.027 0.000 1.544 174 V CA -0.317 61.995 62.300 0.019 0.000 1.017 174 V CB -0.166 31.668 31.823 0.017 0.000 0.821 174 V HN 0.550 nan 8.190 nan 0.000 0.432 175 R N 1.319 121.834 120.500 0.025 0.000 2.485 175 R HA 0.222 4.562 4.340 0.000 0.000 0.304 175 R C 1.303 177.621 176.300 0.031 0.000 0.934 175 R CA 1.471 57.587 56.100 0.027 0.000 1.102 175 R CB -0.200 30.113 30.300 0.021 0.000 0.906 175 R HN 0.538 nan 8.270 nan 0.000 0.407 176 G N 3.108 111.930 108.800 0.036 0.000 2.175 176 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 176 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 176 G C -0.103 174.835 174.900 0.063 0.000 0.982 176 G CA 0.121 45.247 45.100 0.043 0.000 0.641 176 G HN 0.571 nan 8.290 nan 0.000 0.527 177 K N 0.752 121.191 120.400 0.065 0.000 2.185 177 K HA 0.346 4.666 4.320 0.000 0.000 0.271 177 K C 0.682 177.354 176.600 0.120 0.000 1.013 177 K CA -0.746 55.600 56.287 0.098 0.000 0.943 177 K CB 0.574 33.121 32.500 0.077 0.000 0.998 177 K HN 0.376 nan 8.250 nan 0.000 0.468 178 H N 4.172 123.289 119.070 0.079 0.000 2.836 178 H HA 0.002 4.558 4.556 0.000 0.000 0.368 178 H C -1.652 173.719 175.328 0.072 0.000 1.164 178 H CA -1.059 55.039 56.048 0.084 0.000 1.425 178 H CB 1.115 30.949 29.762 0.121 0.000 1.414 178 H HN 0.430 nan 8.280 nan 0.000 0.614 179 P HA -0.152 nan 4.420 nan 0.000 0.222 179 P C 1.304 178.627 177.300 0.039 0.000 1.147 179 P CA 1.467 64.492 63.100 -0.125 0.000 0.790 179 P CB 0.075 31.660 31.700 -0.192 0.000 0.780 180 S N -1.234 114.656 115.700 0.316 0.000 2.453 180 S HA 0.124 4.594 4.470 0.000 0.000 0.231 180 S C 1.809 176.458 174.600 0.081 0.000 1.005 180 S CA 1.190 59.551 58.200 0.269 0.000 0.949 180 S CB -1.121 62.357 63.200 0.462 0.000 0.774 180 S HN 0.322 nan 8.310 nan 0.000 0.510 181 G N -0.229 108.634 108.800 0.105 0.000 2.231 181 G HA2 -0.156 3.804 3.960 0.000 0.000 0.206 181 G HA3 -0.156 3.804 3.960 0.000 0.000 0.206 181 G C -0.002 174.871 174.900 -0.045 0.000 0.996 181 G CA -0.286 44.795 45.100 -0.032 0.000 0.645 181 G HN 0.463 nan 8.290 nan 0.000 0.498 182 F N 1.759 121.748 119.950 0.065 0.000 2.490 182 F HA 0.507 5.034 4.527 0.000 0.000 0.336 182 F C 1.020 176.844 175.800 0.041 0.000 1.178 182 F CA 0.003 58.017 58.000 0.023 0.000 1.301 182 F CB 0.589 39.567 39.000 -0.037 0.000 1.175 182 F HN -0.113 nan 8.300 nan 0.000 0.593 183 E N 1.655 122.014 120.200 0.266 0.000 2.216 183 E HA 0.181 4.531 4.350 0.000 0.000 0.279 183 E C -0.682 175.994 176.600 0.127 0.000 0.997 183 E CA -0.414 56.078 56.400 0.153 0.000 0.817 183 E CB 1.328 31.091 29.700 0.104 0.000 1.096 183 E HN 0.549 nan 8.360 nan 0.000 0.393 184 E N 1.096 121.349 120.200 0.088 0.000 2.301 184 E HA 0.346 4.696 4.350 0.000 0.000 0.275 184 E C -0.686 175.919 176.600 0.009 0.000 1.030 184 E CA -0.597 55.822 56.400 0.032 0.000 0.852 184 E CB 1.744 31.470 29.700 0.044 0.000 1.060 184 E HN 0.085 nan 8.360 nan 0.000 0.401 185 V N 3.213 123.110 119.914 -0.029 0.000 2.483 185 V HA 0.255 4.375 4.120 0.000 0.000 0.297 185 V C -0.122 175.934 176.094 -0.063 0.000 1.027 185 V CA -0.866 61.415 62.300 -0.032 0.000 0.855 185 V CB 1.503 33.306 31.823 -0.034 0.000 0.995 185 V HN 0.558 nan 8.190 nan 0.000 0.424 186 R N 3.259 123.722 120.500 -0.061 0.000 2.401 186 R HA 0.513 4.853 4.340 0.000 0.000 0.299 186 R C -0.907 175.272 176.300 -0.203 0.000 1.064 186 R CA 0.182 56.203 56.100 -0.131 0.000 1.000 186 R CB 1.088 31.338 30.300 -0.082 0.000 0.973 186 R HN 0.547 nan 8.270 nan 0.000 0.438 187 V N 5.874 125.610 119.914 -0.297 0.000 2.531 187 V HA 0.324 4.444 4.120 0.000 0.000 0.301 187 V C -0.267 175.599 176.094 -0.380 0.000 1.034 187 V CA -0.377 61.772 62.300 -0.253 0.000 0.865 187 V CB 1.732 33.478 31.823 -0.129 0.000 0.995 187 V HN 0.992 nan 8.190 nan 0.000 0.424 188 H N 6.016 125.080 119.070 -0.010 0.000 2.740 188 H HA 0.315 4.871 4.556 0.000 0.000 0.265 188 H C 0.432 175.755 175.328 -0.009 0.000 0.978 188 H CA 0.565 56.609 56.048 -0.007 0.000 1.198 188 H CB 0.654 30.413 29.762 -0.004 0.000 1.467 188 H HN 0.835 nan 8.280 nan 0.000 0.511 189 N N -1.414 117.330 118.700 0.074 0.000 3.339 189 N HA 0.008 4.748 4.740 0.000 0.000 0.275 189 N C 0.297 175.815 175.510 0.013 0.000 1.514 189 N CA -0.492 52.582 53.050 0.040 0.000 0.879 189 N CB 1.571 40.087 38.487 0.049 0.000 1.557 189 N HN -0.264 nan 8.380 nan 0.000 0.524 190 V N 0.757 120.675 119.914 0.006 0.000 2.343 190 V HA -0.212 3.908 4.120 0.000 0.000 0.247 190 V C 1.593 177.686 176.094 -0.001 0.000 1.051 190 V CA 2.007 64.305 62.300 -0.003 0.000 1.036 190 V CB -0.804 31.017 31.823 -0.004 0.000 0.654 190 V HN 0.660 nan 8.190 nan 0.000 0.451 191 D N 0.024 120.429 120.400 0.007 0.000 2.309 191 D HA -0.168 4.472 4.640 0.000 0.000 0.212 191 D C 1.485 177.792 176.300 0.011 0.000 0.968 191 D CA 1.112 55.117 54.000 0.008 0.000 0.882 191 D CB -0.189 40.618 40.800 0.012 0.000 0.918 191 D HN 0.452 nan 8.370 nan 0.000 0.503 192 D N 0.356 120.766 120.400 0.015 0.000 2.347 192 D HA 0.004 4.644 4.640 0.000 0.000 0.215 192 D C 2.167 178.465 176.300 -0.004 0.000 0.976 192 D CA 0.089 54.099 54.000 0.016 0.000 0.884 192 D CB 0.130 40.947 40.800 0.027 0.000 0.915 192 D HN 0.285 nan 8.370 nan 0.000 0.526 193 L N 0.392 121.608 121.223 -0.012 0.000 2.395 193 L HA 0.030 4.370 4.340 0.000 0.000 0.218 193 L C 1.120 177.982 176.870 -0.014 0.000 1.130 193 L CA 0.279 55.106 54.840 -0.022 0.000 0.826 193 L CB -0.100 41.943 42.059 -0.027 0.000 0.941 193 L HN -0.109 nan 8.230 nan 0.000 0.451 194 E N 0.356 120.553 120.200 -0.006 0.000 2.299 194 E HA 0.223 4.573 4.350 0.000 0.000 0.272 194 E C 0.912 177.512 176.600 0.000 0.000 1.043 194 E CA 0.661 57.060 56.400 -0.003 0.000 0.895 194 E CB 0.423 30.123 29.700 0.000 0.000 1.011 194 E HN 0.279 nan 8.360 nan 0.000 0.432 195 G N 2.798 111.598 108.800 0.000 0.000 2.176 195 G HA2 -0.237 3.723 3.960 0.000 0.000 0.232 195 G HA3 -0.237 3.723 3.960 0.000 0.000 0.232 195 G C 0.004 174.906 174.900 0.004 0.000 0.986 195 G CA 0.017 45.120 45.100 0.004 0.000 0.643 195 G HN 0.496 nan 8.290 nan 0.000 0.522 196 V N 1.641 121.554 119.914 -0.001 0.000 2.432 196 V HA 0.472 4.592 4.120 0.000 0.000 0.275 196 V C 0.076 176.173 176.094 0.005 0.000 1.043 196 V CA -0.412 61.887 62.300 -0.002 0.000 0.925 196 V CB 1.761 33.572 31.823 -0.019 0.000 0.985 196 V HN 0.329 nan 8.190 nan 0.000 0.466 197 D N 4.182 124.594 120.400 0.020 0.000 2.411 197 D HA 0.218 4.858 4.640 0.000 0.000 0.225 197 D C 1.270 177.604 176.300 0.057 0.000 1.156 197 D CA -0.034 53.987 54.000 0.034 0.000 0.874 197 D CB 1.472 42.297 40.800 0.041 0.000 1.034 197 D HN 0.618 nan 8.370 nan 0.000 0.502 198 G N 3.162 111.987 108.800 0.041 0.000 2.653 198 G HA2 -0.202 3.758 3.960 0.000 0.000 0.212 198 G HA3 -0.202 3.758 3.960 0.000 0.000 0.212 198 G C 0.991 175.994 174.900 0.173 0.000 1.138 198 G CA 0.138 45.270 45.100 0.054 0.000 0.782 198 G HN 0.484 nan 8.290 nan 0.000 0.535 199 D N -0.896 119.595 120.400 0.151 0.000 2.327 199 D HA 0.041 4.681 4.640 0.000 0.000 0.205 199 D C 1.888 178.279 176.300 0.151 0.000 0.989 199 D CA 0.706 54.795 54.000 0.148 0.000 0.873 199 D CB 0.582 41.420 40.800 0.063 0.000 0.955 199 D HN 0.202 nan 8.370 nan 0.000 0.515 200 T N -0.184 114.481 114.554 0.185 0.000 2.954 200 T HA 0.115 4.465 4.350 0.000 0.000 0.252 200 T C 0.182 175.071 174.700 0.316 0.000 0.983 200 T CA 0.023 62.210 62.100 0.146 0.000 0.941 200 T CB 1.356 70.266 68.868 0.070 0.000 1.141 200 T HN 0.001 nan 8.240 nan 0.000 0.500 201 E N 0.516 120.913 120.200 0.328 0.000 2.277 201 E HA 0.753 5.103 4.350 0.000 0.000 0.266 201 E C -1.070 175.494 176.600 -0.060 0.000 0.901 201 E CA -0.877 55.657 56.400 0.223 0.000 0.782 201 E CB 2.357 32.103 29.700 0.076 0.000 1.228 201 E HN 0.227 nan 8.360 nan 0.000 0.424 202 A N 1.454 124.103 122.820 -0.284 0.000 2.384 202 A HA 0.671 4.991 4.320 0.000 0.000 0.312 202 A C -1.110 176.299 177.584 -0.292 0.000 1.113 202 A CA -0.670 51.002 52.037 -0.607 0.000 0.779 202 A CB 1.756 20.178 19.000 -0.964 0.000 1.307 202 A HN 0.366 nan 8.150 nan 0.000 0.436 203 V N 0.879 120.634 119.914 -0.266 0.000 2.547 203 V HA 0.708 4.828 4.120 0.000 0.000 0.299 203 V C -0.130 175.869 176.094 -0.158 0.000 1.040 203 V CA -0.730 61.468 62.300 -0.171 0.000 0.913 203 V CB 1.611 33.350 31.823 -0.140 0.000 0.992 203 V HN 0.921 nan 8.190 nan 0.000 0.449 204 R N 5.737 126.162 120.500 -0.126 0.000 2.388 204 R HA 0.537 4.877 4.340 0.000 0.000 0.314 204 R C -1.014 175.214 176.300 -0.121 0.000 0.959 204 R CA -0.570 55.467 56.100 -0.106 0.000 0.851 204 R CB 1.027 31.282 30.300 -0.074 0.000 1.168 204 R HN 0.744 nan 8.270 nan 0.000 0.472 205 I N 4.257 124.764 120.570 -0.105 0.000 2.452 205 I HA 0.155 4.325 4.170 0.000 0.000 0.287 205 I C 0.922 176.979 176.117 -0.101 0.000 1.079 205 I CA -0.208 61.025 61.300 -0.112 0.000 1.387 205 I CB 1.264 39.221 38.000 -0.072 0.000 1.404 205 I HN 0.706 nan 8.210 nan 0.000 0.522 206 A N 4.878 127.604 122.820 -0.157 0.000 2.587 206 A HA 0.030 4.350 4.320 0.000 0.000 0.233 206 A C 1.506 179.084 177.584 -0.010 0.000 1.049 206 A CA 0.420 52.410 52.037 -0.079 0.000 0.754 206 A CB 0.153 19.133 19.000 -0.033 0.000 0.977 206 A HN 0.932 nan 8.150 nan 0.000 0.509 207 S N 1.667 117.374 115.700 0.011 0.000 2.419 207 S HA -0.181 4.289 4.470 0.000 0.000 0.233 207 S C 1.598 176.215 174.600 0.028 0.000 1.016 207 S CA 1.443 59.654 58.200 0.018 0.000 0.974 207 S CB -0.258 62.955 63.200 0.021 0.000 0.786 207 S HN 0.798 nan 8.310 nan 0.000 0.492 208 K N 1.147 121.573 120.400 0.044 0.000 2.442 208 K HA 0.108 4.428 4.320 0.000 0.000 0.198 208 K C -0.245 176.382 176.600 0.046 0.000 1.042 208 K CA 0.138 56.453 56.287 0.047 0.000 0.958 208 K CB -0.128 32.408 32.500 0.061 0.000 0.766 208 K HN 0.250 nan 8.250 nan 0.000 0.474 209 V N 1.639 121.579 119.914 0.045 0.000 2.555 209 V HA 0.130 4.250 4.120 0.000 0.000 0.286 209 V C 0.980 177.087 176.094 0.022 0.000 1.044 209 V CA -0.332 61.990 62.300 0.037 0.000 1.026 209 V CB 1.004 32.844 31.823 0.028 0.000 0.981 209 V HN 0.352 nan 8.190 nan 0.000 0.480 210 G N 3.103 111.915 108.800 0.020 0.000 2.634 210 G HA2 0.395 4.355 3.960 0.000 0.000 0.255 210 G HA3 0.395 4.355 3.960 0.000 0.000 0.255 210 G C 1.062 175.968 174.900 0.010 0.000 1.205 210 G CA 0.108 45.217 45.100 0.014 0.000 0.884 210 G HN 1.006 nan 8.290 nan 0.000 0.549 211 A N 0.325 123.150 122.820 0.009 0.000 1.933 211 A HA -0.067 4.253 4.320 0.000 0.000 0.218 211 A C 2.335 179.921 177.584 0.003 0.000 1.175 211 A CA 1.832 53.873 52.037 0.007 0.000 0.628 211 A CB -0.429 18.576 19.000 0.009 0.000 0.814 211 A HN 0.697 nan 8.150 nan 0.000 0.444 212 R N -0.064 120.439 120.500 0.004 0.000 2.080 212 R HA -0.179 4.161 4.340 0.000 0.000 0.236 212 R C 2.241 178.541 176.300 0.000 0.000 1.137 212 R CA 2.080 58.181 56.100 0.002 0.000 0.943 212 R CB -0.319 29.983 30.300 0.003 0.000 0.846 212 R HN 0.483 nan 8.270 nan 0.000 0.431 213 K N 0.084 120.486 120.400 0.003 0.000 2.211 213 K HA -0.093 4.227 4.320 0.000 0.000 0.203 213 K C 2.170 178.768 176.600 -0.003 0.000 1.050 213 K CA 0.999 57.287 56.287 0.002 0.000 0.945 213 K CB 0.090 32.595 32.500 0.009 0.000 0.732 213 K HN 0.161 nan 8.250 nan 0.000 0.451 214 R N 0.315 120.812 120.500 -0.004 0.000 2.115 214 R HA -0.110 4.230 4.340 0.000 0.000 0.226 214 R C 2.133 178.422 176.300 -0.018 0.000 1.100 214 R CA 1.409 57.501 56.100 -0.012 0.000 0.980 214 R CB -0.025 30.269 30.300 -0.009 0.000 0.875 214 R HN 0.341 nan 8.270 nan 0.000 0.445 215 E N 0.787 120.979 120.200 -0.014 0.000 2.051 215 E HA -0.212 4.138 4.350 0.000 0.000 0.192 215 E C 1.932 178.520 176.600 -0.020 0.000 0.991 215 E CA 1.211 57.601 56.400 -0.018 0.000 0.799 215 E CB 0.170 29.863 29.700 -0.012 0.000 0.748 215 E HN 0.228 nan 8.360 nan 0.000 0.449 216 R N 0.176 120.667 120.500 -0.015 0.000 2.070 216 R HA -0.105 4.235 4.340 0.000 0.000 0.233 216 R C 2.569 178.857 176.300 -0.021 0.000 1.137 216 R CA 1.616 57.706 56.100 -0.015 0.000 0.945 216 R CB -0.397 29.897 30.300 -0.010 0.000 0.845 216 R HN 0.277 nan 8.270 nan 0.000 0.430 217 I N 1.002 121.559 120.570 -0.022 0.000 2.194 217 I HA -0.299 3.871 4.170 0.000 0.000 0.246 217 I C 2.115 178.208 176.117 -0.040 0.000 1.093 217 I CA 1.541 62.823 61.300 -0.029 0.000 1.355 217 I CB -0.311 37.671 38.000 -0.031 0.000 1.046 217 I HN 0.275 nan 8.210 nan 0.000 0.413 218 E N 0.567 120.741 120.200 -0.043 0.000 2.106 218 E HA -0.252 4.098 4.350 0.000 0.000 0.192 218 E C 2.030 178.599 176.600 -0.051 0.000 0.984 218 E CA 1.490 57.858 56.400 -0.054 0.000 0.806 218 E CB -0.054 29.612 29.700 -0.057 0.000 0.750 218 E HN 0.657 nan 8.360 nan 0.000 0.458 219 E N 0.708 120.884 120.200 -0.040 0.000 2.158 219 E HA -0.173 4.177 4.350 0.000 0.000 0.191 219 E C 1.804 178.384 176.600 -0.033 0.000 0.982 219 E CA 0.833 57.211 56.400 -0.036 0.000 0.823 219 E CB -0.008 29.675 29.700 -0.028 0.000 0.766 219 E HN 0.044 nan 8.360 nan 0.000 0.468 220 E N 1.059 121.241 120.200 -0.031 0.000 2.216 220 E HA -0.008 4.342 4.350 0.000 0.000 0.192 220 E C 1.869 178.449 176.600 -0.034 0.000 0.988 220 E CA 1.146 57.529 56.400 -0.028 0.000 0.834 220 E CB -0.060 29.626 29.700 -0.023 0.000 0.772 220 E HN 0.393 nan 8.360 nan 0.000 0.479 221 A N 0.528 123.321 122.820 -0.045 0.000 1.897 221 A HA -0.158 4.162 4.320 0.000 0.000 0.215 221 A C 2.135 179.686 177.584 -0.056 0.000 1.181 221 A CA 1.519 53.523 52.037 -0.056 0.000 0.620 221 A CB -0.553 18.402 19.000 -0.074 0.000 0.821 221 A HN 0.363 nan 8.150 nan 0.000 0.443 222 E N 0.003 120.170 120.200 -0.055 0.000 2.077 222 E HA -0.231 4.119 4.350 0.000 0.000 0.193 222 E C 1.071 177.649 176.600 -0.037 0.000 0.989 222 E CA 1.444 57.814 56.400 -0.051 0.000 0.800 222 E CB -0.164 29.505 29.700 -0.051 0.000 0.746 222 E HN 0.511 nan 8.360 nan 0.000 0.452 223 D N -0.299 120.082 120.400 -0.031 0.000 2.310 223 D HA -0.076 4.564 4.640 0.000 0.000 0.212 223 D C 1.197 177.485 176.300 -0.020 0.000 0.965 223 D CA 0.998 54.985 54.000 -0.023 0.000 0.879 223 D CB 0.197 40.985 40.800 -0.020 0.000 0.921 223 D HN 0.287 nan 8.370 nan 0.000 0.510 224 A N -0.252 122.553 122.820 -0.024 0.000 2.308 224 A HA 0.429 4.749 4.320 0.000 0.000 0.217 224 A C 1.613 179.185 177.584 -0.019 0.000 1.216 224 A CA 0.729 52.754 52.037 -0.020 0.000 0.864 224 A CB 0.046 19.032 19.000 -0.023 0.000 0.902 224 A HN 0.168 nan 8.150 nan 0.000 0.499 225 G N -0.337 108.450 108.800 -0.023 0.000 2.176 225 G HA2 -0.229 3.731 3.960 0.000 0.000 0.252 225 G HA3 -0.229 3.731 3.960 0.000 0.000 0.252 225 G C -0.029 174.853 174.900 -0.030 0.000 1.024 225 G CA 0.481 45.570 45.100 -0.017 0.000 0.755 225 G HN 0.517 nan 8.290 nan 0.000 0.507 226 I N 0.063 120.597 120.570 -0.059 0.000 2.377 226 I HA 0.400 4.570 4.170 0.000 0.000 0.293 226 I C 0.860 176.882 176.117 -0.157 0.000 0.987 226 I CA -1.014 60.222 61.300 -0.107 0.000 1.185 226 I CB 1.501 39.439 38.000 -0.102 0.000 1.341 226 I HN 0.176 nan 8.210 nan 0.000 0.455 227 R N 5.297 125.639 120.500 -0.264 0.000 2.441 227 R HA 0.478 4.818 4.340 0.000 0.000 0.284 227 R C -1.317 174.806 176.300 -0.295 0.000 1.070 227 R CA -0.366 55.558 56.100 -0.293 0.000 1.047 227 R CB 1.137 31.175 30.300 -0.437 0.000 1.016 227 R HN 0.468 nan 8.270 nan 0.000 0.477 228 V N 7.330 127.115 119.914 -0.214 0.000 2.328 228 V HA 0.103 4.223 4.120 0.000 0.000 0.278 228 V C 1.365 177.356 176.094 -0.172 0.000 1.021 228 V CA -0.419 61.772 62.300 -0.181 0.000 0.838 228 V CB 1.406 33.150 31.823 -0.131 0.000 0.999 228 V HN 0.890 nan 8.190 nan 0.000 0.447 229 L N 3.488 124.594 121.223 -0.194 0.000 2.079 229 L HA -0.091 4.249 4.340 0.000 0.000 0.210 229 L C 1.200 178.036 176.870 -0.056 0.000 1.081 229 L CA 1.240 55.982 54.840 -0.164 0.000 0.752 229 L CB -0.168 41.775 42.059 -0.193 0.000 0.896 229 L HN 0.893 nan 8.230 nan 0.000 0.433 230 N N -0.269 118.406 118.700 -0.042 0.000 2.976 230 N HA 0.253 4.993 4.740 0.000 0.000 0.255 230 N C -2.713 172.798 175.510 0.001 0.000 1.312 230 N CA -1.599 51.458 53.050 0.010 0.000 0.897 230 N CB 0.206 38.700 38.487 0.012 0.000 1.184 230 N HN 0.047 nan 8.380 nan 0.000 0.497 231 P HA 0.194 nan 4.420 nan 0.000 0.276 231 P C -0.420 176.851 177.300 -0.047 0.000 1.252 231 P CA -0.013 63.038 63.100 -0.083 0.000 0.802 231 P CB 0.983 32.569 31.700 -0.191 0.000 1.035 232 T N 1.538 116.037 114.554 -0.092 0.000 2.845 232 T HA 0.305 4.655 4.350 0.000 0.000 0.288 232 T C -0.510 174.114 174.700 -0.126 0.000 0.980 232 T CA 0.230 62.320 62.100 -0.016 0.000 1.071 232 T CB -0.049 68.810 68.868 -0.015 0.000 0.941 232 T HN 0.176 nan 8.240 nan 0.000 0.487 233 Y N 1.811 122.107 120.300 -0.008 0.000 2.335 233 Y HA 0.503 5.053 4.550 0.000 0.000 0.339 233 Y C 0.135 176.033 175.900 -0.004 0.000 0.987 233 Y CA -0.747 57.350 58.100 -0.005 0.000 1.140 233 Y CB 0.908 39.366 38.460 -0.003 0.000 1.173 233 Y HN 0.297 nan 8.280 nan 0.000 0.486 234 V N 3.201 123.154 119.914 0.065 0.000 2.667 234 V HA 0.363 4.483 4.120 0.000 0.000 0.308 234 V C -0.766 175.360 176.094 0.053 0.000 1.048 234 V CA -1.341 60.986 62.300 0.047 0.000 0.928 234 V CB 1.929 33.756 31.823 0.006 0.000 1.004 234 V HN 0.607 nan 8.190 nan 0.000 0.444 235 E N 3.020 123.247 120.200 0.044 0.000 2.070 235 E HA 0.476 4.826 4.350 0.000 0.000 0.282 235 E C -0.456 176.158 176.600 0.023 0.000 1.104 235 E CA -0.178 56.245 56.400 0.038 0.000 0.876 235 E CB 0.692 30.411 29.700 0.031 0.000 1.055 235 E HN 0.305 nan 8.360 nan 0.000 0.401 236 V N 0.000 119.927 119.914 0.022 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.307 62.300 0.012 0.000 1.235 236 V CB 0.000 31.826 31.823 0.005 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556