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 3i55_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 0.000 174.710 174.700 0.016 0.000 1.109 95 T CA 0.000 62.107 62.100 0.011 0.000 1.349 95 T CB 0.000 68.873 68.868 0.009 0.000 0.612 96 E N 1.180 121.391 120.200 0.019 0.000 2.390 96 E HA 0.786 5.136 4.350 0.000 0.000 0.249 96 E C -0.989 175.634 176.600 0.038 0.000 0.981 96 E CA -1.036 55.381 56.400 0.028 0.000 0.860 96 E CB 1.314 31.030 29.700 0.027 0.000 1.278 96 E HN 0.220 nan 8.360 nan 0.000 0.416 97 L N 0.439 121.698 121.223 0.060 0.000 2.322 97 L HA 0.412 4.752 4.340 0.000 0.000 0.279 97 L C -0.374 176.544 176.870 0.079 0.000 1.036 97 L CA -0.535 54.362 54.840 0.095 0.000 0.807 97 L CB 1.372 43.529 42.059 0.164 0.000 1.226 97 L HN 0.573 nan 8.230 nan 0.000 0.433 98 Q N 1.898 121.707 119.800 0.015 0.000 2.320 98 Q HA 0.508 4.848 4.340 0.000 0.000 0.272 98 Q C -1.133 174.651 176.000 -0.360 0.000 1.023 98 Q CA -0.753 54.982 55.803 -0.115 0.000 0.855 98 Q CB 2.587 31.278 28.738 -0.078 0.000 1.367 98 Q HN 0.735 nan 8.270 nan 0.000 0.406 99 A N 2.288 124.687 122.820 -0.702 0.000 2.371 99 A HA 0.439 4.759 4.320 0.000 0.000 0.257 99 A C -0.199 177.142 177.584 -0.404 0.000 1.089 99 A CA -0.216 51.244 52.037 -0.960 0.000 0.794 99 A CB 0.399 18.704 19.000 -1.157 0.000 1.029 99 A HN 0.648 nan 8.150 nan 0.000 0.488 100 R N 0.744 121.071 120.500 -0.288 0.000 2.490 100 R HA 0.512 4.852 4.340 0.000 0.000 0.280 100 R C 0.835 177.056 176.300 -0.131 0.000 1.077 100 R CA 1.038 57.045 56.100 -0.156 0.000 1.065 100 R CB 0.672 30.911 30.300 -0.101 0.000 1.003 100 R HN 1.533 nan 8.270 nan 0.000 0.470 101 G N 1.289 110.031 108.800 -0.097 0.000 2.582 101 G HA2 -0.218 3.742 3.960 0.000 0.000 0.222 101 G HA3 -0.218 3.742 3.960 0.000 0.000 0.222 101 G C -0.639 174.218 174.900 -0.073 0.000 1.311 101 G CA -0.974 44.077 45.100 -0.081 0.000 0.915 101 G HN 0.467 nan 8.290 nan 0.000 0.528 102 L N 1.518 122.702 121.223 -0.064 0.000 2.512 102 L HA 0.290 4.630 4.340 0.000 0.000 0.247 102 L C 1.997 178.845 176.870 -0.035 0.000 1.204 102 L CA -0.021 54.794 54.840 -0.042 0.000 1.153 102 L CB 0.025 42.064 42.059 -0.032 0.000 1.415 102 L HN 0.695 nan 8.230 nan 0.000 0.406 103 T N -0.285 114.246 114.554 -0.038 0.000 2.684 103 T HA -0.144 4.206 4.350 0.000 0.000 0.267 103 T C 1.687 176.399 174.700 0.021 0.000 1.036 103 T CA 1.505 63.595 62.100 -0.018 0.000 1.148 103 T CB 0.066 68.919 68.868 -0.025 0.000 0.863 103 T HN 0.486 nan 8.240 nan 0.000 0.436 104 E N 1.122 121.335 120.200 0.022 0.000 2.208 104 E HA 0.033 4.383 4.350 0.000 0.000 0.193 104 E C 1.036 177.677 176.600 0.069 0.000 0.988 104 E CA 0.234 56.658 56.400 0.039 0.000 0.828 104 E CB -0.302 29.411 29.700 0.023 0.000 0.763 104 E HN 0.477 nan 8.360 nan 0.000 0.478 105 K N 1.775 122.227 120.400 0.086 0.000 2.513 105 K HA -0.070 4.250 4.320 0.000 0.000 0.275 105 K C -0.598 176.162 176.600 0.266 0.000 1.025 105 K CA 0.704 57.085 56.287 0.156 0.000 1.125 105 K CB 0.258 32.852 32.500 0.158 0.000 0.843 105 K HN -0.165 nan 8.250 nan 0.000 0.486 106 T N 7.078 121.697 114.554 0.109 0.000 2.856 106 T HA 0.425 4.775 4.350 0.000 0.000 0.283 106 T C -2.417 172.080 174.700 -0.337 0.000 1.008 106 T CA -1.338 60.678 62.100 -0.139 0.000 0.997 106 T CB 1.682 70.481 68.868 -0.114 0.000 0.992 106 T HN 0.565 nan 8.240 nan 0.000 0.454 107 P HA 0.310 nan 4.420 nan 0.000 0.278 107 P C -1.372 175.743 177.300 -0.309 0.000 1.258 107 P CA -0.577 62.093 63.100 -0.716 0.000 0.811 107 P CB 0.749 31.769 31.700 -1.133 0.000 1.063 108 D N 1.535 121.839 120.400 -0.160 0.000 2.349 108 D HA 0.385 5.025 4.640 0.000 0.000 0.232 108 D C -0.509 175.743 176.300 -0.081 0.000 1.071 108 D CA -0.383 53.561 54.000 -0.095 0.000 0.832 108 D CB 0.868 41.642 40.800 -0.045 0.000 1.086 108 D HN 0.232 nan 8.370 nan 0.000 0.504 109 L N 1.408 122.583 121.223 -0.080 0.000 2.365 109 L HA 0.335 4.675 4.340 0.000 0.000 0.273 109 L C 0.714 177.560 176.870 -0.040 0.000 1.000 109 L CA -1.110 53.695 54.840 -0.059 0.000 0.819 109 L CB 2.028 44.045 42.059 -0.070 0.000 1.284 109 L HN 0.432 nan 8.230 nan 0.000 0.418 110 S N -0.170 115.514 115.700 -0.026 0.000 2.563 110 S HA -0.014 4.456 4.470 0.000 0.000 0.284 110 S C 0.709 175.297 174.600 -0.020 0.000 1.331 110 S CA -0.602 57.587 58.200 -0.019 0.000 1.047 110 S CB 0.654 63.846 63.200 -0.012 0.000 0.859 110 S HN 0.656 nan 8.310 nan 0.000 0.514 111 D N 1.561 121.950 120.400 -0.018 0.000 2.170 111 D HA -0.221 4.419 4.640 0.000 0.000 0.193 111 D C 1.642 177.934 176.300 -0.014 0.000 1.004 111 D CA 2.097 56.087 54.000 -0.017 0.000 0.860 111 D CB -0.255 40.537 40.800 -0.013 0.000 0.931 111 D HN 0.839 nan 8.370 nan 0.000 0.448 112 E N 0.871 121.064 120.200 -0.011 0.000 2.072 112 E HA -0.146 4.204 4.350 0.000 0.000 0.191 112 E C 1.383 177.979 176.600 -0.007 0.000 0.985 112 E CA 1.160 57.556 56.400 -0.007 0.000 0.801 112 E CB -0.138 29.559 29.700 -0.005 0.000 0.750 112 E HN 0.090 nan 8.360 nan 0.000 0.452 113 D N -0.863 119.532 120.400 -0.010 0.000 2.264 113 D HA -0.038 4.602 4.640 0.000 0.000 0.208 113 D C 1.209 177.501 176.300 -0.014 0.000 0.966 113 D CA 1.225 55.220 54.000 -0.009 0.000 0.864 113 D CB -0.048 40.745 40.800 -0.012 0.000 0.933 113 D HN 0.296 nan 8.370 nan 0.000 0.499 114 A N -0.436 122.372 122.820 -0.021 0.000 2.238 114 A HA 0.089 4.409 4.320 0.000 0.000 0.210 114 A C 1.978 179.552 177.584 -0.016 0.000 1.179 114 A CA 0.080 52.101 52.037 -0.027 0.000 0.827 114 A CB 0.024 19.001 19.000 -0.038 0.000 0.856 114 A HN 0.030 nan 8.150 nan 0.000 0.488 115 R N -0.206 120.289 120.500 -0.009 0.000 2.064 115 R HA 0.154 4.494 4.340 0.000 0.000 0.221 115 R C 1.607 177.911 176.300 0.006 0.000 1.136 115 R CA 0.741 56.839 56.100 -0.002 0.000 0.980 115 R CB -0.284 30.014 30.300 -0.003 0.000 0.876 115 R HN 0.453 nan 8.270 nan 0.000 0.437 116 L N 1.230 122.457 121.223 0.006 0.000 2.083 116 L HA -0.190 4.150 4.340 0.000 0.000 0.209 116 L C 2.580 179.463 176.870 0.021 0.000 1.083 116 L CA 0.930 55.777 54.840 0.012 0.000 0.752 116 L CB -0.422 41.643 42.059 0.009 0.000 0.899 116 L HN 0.293 nan 8.230 nan 0.000 0.433 117 L N -0.617 120.616 121.223 0.016 0.000 2.017 117 L HA -0.201 4.139 4.340 0.000 0.000 0.208 117 L C 2.543 179.439 176.870 0.043 0.000 1.073 117 L CA 1.696 56.551 54.840 0.025 0.000 0.745 117 L CB -0.332 41.730 42.059 0.006 0.000 0.894 117 L HN 0.125 nan 8.230 nan 0.000 0.432 118 T N -0.898 113.672 114.554 0.026 0.000 2.833 118 T HA -0.270 4.080 4.350 0.000 0.000 0.269 118 T C 1.720 176.472 174.700 0.087 0.000 1.054 118 T CA 1.690 63.816 62.100 0.044 0.000 1.135 118 T CB -0.131 68.746 68.868 0.014 0.000 0.869 118 T HN 0.463 nan 8.240 nan 0.000 0.466 119 Q N 0.740 120.573 119.800 0.055 0.000 2.050 119 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 119 Q C 2.490 178.523 176.000 0.055 0.000 0.980 119 Q CA 1.313 57.144 55.803 0.047 0.000 0.840 119 Q CB -0.067 28.686 28.738 0.026 0.000 0.898 119 Q HN 0.383 nan 8.270 nan 0.000 0.424 120 R N -0.264 120.272 120.500 0.060 0.000 2.115 120 R HA -0.254 4.086 4.340 0.000 0.000 0.239 120 R C 2.521 178.860 176.300 0.065 0.000 1.133 120 R CA 2.023 58.157 56.100 0.058 0.000 0.935 120 R CB -0.721 29.616 30.300 0.061 0.000 0.853 120 R HN 0.519 nan 8.270 nan 0.000 0.433 121 H N 0.337 119.411 119.070 0.006 0.000 2.489 121 H HA -0.136 4.420 4.556 0.000 0.000 0.295 121 H C 1.978 177.307 175.328 0.003 0.000 1.082 121 H CA 1.766 57.816 56.048 0.003 0.000 1.295 121 H CB 0.066 29.829 29.762 0.002 0.000 1.380 121 H HN 0.239 nan 8.280 nan 0.000 0.548 122 R N 0.057 120.565 120.500 0.014 0.000 2.048 122 R HA -0.043 4.297 4.340 0.000 0.000 0.224 122 R C 2.471 178.734 176.300 -0.063 0.000 1.163 122 R CA 1.142 57.227 56.100 -0.026 0.000 0.956 122 R CB -0.162 30.165 30.300 0.046 0.000 0.849 122 R HN 0.157 nan 8.270 nan 0.000 0.435 123 V N 0.878 120.778 119.914 -0.023 0.000 2.287 123 V HA -0.082 4.038 4.120 0.000 0.000 0.248 123 V C 1.664 177.742 176.094 -0.026 0.000 1.053 123 V CA 1.622 63.912 62.300 -0.017 0.000 1.027 123 V CB -1.288 30.537 31.823 0.004 0.000 0.646 123 V HN 0.833 nan 8.190 nan 0.000 0.447 124 G N 1.067 109.849 108.800 -0.030 0.000 2.569 124 G HA2 -0.275 3.685 3.960 0.000 0.000 0.259 124 G HA3 -0.275 3.685 3.960 0.000 0.000 0.259 124 G C -0.175 174.736 174.900 0.018 0.000 1.263 124 G CA 0.521 45.601 45.100 -0.034 0.000 0.928 124 G HN 0.972 nan 8.290 nan 0.000 0.572 125 K N -1.090 119.306 120.400 -0.007 0.000 2.658 125 K HA 0.631 4.951 4.320 0.000 0.000 0.293 125 K C -3.089 173.402 176.600 -0.181 0.000 1.026 125 K CA -1.147 55.140 56.287 -0.001 0.000 0.871 125 K CB 1.445 34.010 32.500 0.108 0.000 1.524 125 K HN 0.682 nan 8.250 nan 0.000 0.400 126 P HA 0.115 nan 4.420 nan 0.000 0.274 126 P C 0.006 176.936 177.300 -0.617 0.000 1.246 126 P CA -0.270 62.437 63.100 -0.655 0.000 0.795 126 P CB 0.903 31.977 31.700 -1.044 0.000 1.006 127 Q N -0.215 119.355 119.800 -0.384 0.000 2.084 127 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 127 Q C -0.052 175.893 176.000 -0.092 0.000 0.978 127 Q CA 0.868 56.561 55.803 -0.184 0.000 0.844 127 Q CB -0.418 28.254 28.738 -0.110 0.000 0.898 127 Q HN 0.461 nan 8.270 nan 0.000 0.426 128 F N 0.646 120.489 119.950 -0.179 0.000 2.985 128 F HA -0.223 4.304 4.527 0.000 0.000 0.303 128 F C -0.045 175.773 175.800 0.030 0.000 0.976 128 F CA -0.566 57.281 58.000 -0.255 0.000 1.013 128 F CB -1.357 37.340 39.000 -0.504 0.000 1.060 128 F HN 0.155 nan 8.300 nan 0.000 0.780 129 N N 0.687 119.520 118.700 0.221 0.000 2.448 129 N HA 0.391 5.131 4.740 0.000 0.000 0.274 129 N C 0.246 175.941 175.510 0.308 0.000 1.239 129 N CA -0.778 52.334 53.050 0.103 0.000 0.982 129 N CB 0.632 38.886 38.487 -0.389 0.000 1.199 129 N HN 0.332 nan 8.380 nan 0.000 0.576 130 R N 1.066 121.626 120.500 0.101 0.000 2.390 130 R HA 0.018 4.358 4.340 0.000 0.000 0.291 130 R C 0.106 176.465 176.300 0.098 0.000 1.070 130 R CA -0.430 55.681 56.100 0.019 0.000 1.014 130 R CB 0.469 30.730 30.300 -0.065 0.000 1.007 130 R HN 0.566 nan 8.270 nan 0.000 0.466 131 Q N 4.543 124.338 119.800 -0.008 0.000 2.339 131 Q HA -0.196 4.144 4.340 0.000 0.000 0.308 131 Q C -0.878 175.110 176.000 -0.019 0.000 1.097 131 Q CA 0.658 56.480 55.803 0.032 0.000 1.007 131 Q CB 0.329 29.051 28.738 -0.027 0.000 1.051 131 Q HN 0.739 nan 8.270 nan 0.000 0.381 132 D N 1.442 121.801 120.400 -0.068 0.000 3.090 132 D HA -0.219 4.421 4.640 0.000 0.000 0.215 132 D C 0.755 176.838 176.300 -0.361 0.000 1.140 132 D CA 1.302 55.076 54.000 -0.376 0.000 0.937 132 D CB -1.453 39.199 40.800 -0.247 0.000 1.108 132 D HN 0.990 nan 8.370 nan 0.000 0.420 133 H N 0.424 119.402 119.070 -0.153 0.000 2.541 133 H HA -0.147 4.409 4.556 0.000 0.000 0.289 133 H C 1.510 176.820 175.328 -0.030 0.000 1.054 133 H CA 2.009 58.023 56.048 -0.057 0.000 1.250 133 H CB -0.489 29.290 29.762 0.029 0.000 1.369 133 H HN 0.626 nan 8.280 nan 0.000 0.578 134 H N -0.714 117.930 119.070 -0.709 0.000 2.586 134 H HA 0.338 4.894 4.556 0.000 0.000 0.273 134 H C 1.405 176.599 175.328 -0.223 0.000 0.997 134 H CA -0.338 55.388 56.048 -0.537 0.000 1.177 134 H CB 0.198 29.627 29.762 -0.555 0.000 1.471 134 H HN 0.200 nan 8.280 nan 0.000 0.538 135 K N -0.384 119.769 120.400 -0.411 0.000 2.367 135 K HA 0.171 4.491 4.320 0.000 0.000 0.194 135 K C -0.243 176.286 176.600 -0.119 0.000 1.027 135 K CA 0.069 56.236 56.287 -0.199 0.000 1.075 135 K CB 0.589 32.941 32.500 -0.247 0.000 0.845 135 K HN -0.031 nan 8.250 nan 0.000 0.529 136 K N 0.437 120.764 120.400 -0.122 0.000 2.565 136 K HA 0.192 4.512 4.320 0.000 0.000 0.251 136 K C -0.206 176.366 176.600 -0.047 0.000 0.956 136 K CA -0.262 55.983 56.287 -0.070 0.000 0.809 136 K CB 1.326 33.785 32.500 -0.069 0.000 1.267 136 K HN -0.272 nan 8.250 nan 0.000 0.438 137 K N 1.624 122.009 120.400 -0.026 0.000 2.148 137 K HA -0.137 4.183 4.320 0.000 0.000 0.204 137 K C 1.350 177.949 176.600 -0.002 0.000 1.050 137 K CA 1.481 57.764 56.287 -0.008 0.000 0.942 137 K CB 0.077 32.575 32.500 -0.003 0.000 0.724 137 K HN 0.521 nan 8.250 nan 0.000 0.446 138 R N 0.468 120.962 120.500 -0.011 0.000 2.285 138 R HA 0.007 4.347 4.340 0.000 0.000 0.213 138 R C 0.179 176.475 176.300 -0.007 0.000 1.068 138 R CA 0.488 56.583 56.100 -0.008 0.000 1.004 138 R CB -0.096 30.196 30.300 -0.014 0.000 0.873 138 R HN -0.165 nan 8.270 nan 0.000 0.467 139 V N 3.061 122.970 119.914 -0.009 0.000 2.318 139 V HA 0.142 4.262 4.120 0.000 0.000 0.271 139 V C 0.344 176.461 176.094 0.039 0.000 1.030 139 V CA -0.588 61.711 62.300 -0.002 0.000 0.844 139 V CB 1.089 32.898 31.823 -0.023 0.000 1.015 139 V HN 0.483 nan 8.190 nan 0.000 0.460 140 S N 3.284 119.008 115.700 0.040 0.000 2.606 140 S HA 0.042 4.512 4.470 0.000 0.000 0.257 140 S C 1.447 176.108 174.600 0.101 0.000 1.327 140 S CA 0.592 58.832 58.200 0.066 0.000 0.984 140 S CB 1.093 64.314 63.200 0.036 0.000 0.941 140 S HN 0.743 nan 8.310 nan 0.000 0.576 141 T N 0.260 114.865 114.554 0.086 0.000 2.937 141 T HA 0.036 4.386 4.350 0.000 0.000 0.260 141 T C 1.101 175.796 174.700 -0.009 0.000 1.051 141 T CA 1.005 63.097 62.100 -0.013 0.000 1.141 141 T CB -0.791 68.043 68.868 -0.056 0.000 0.879 141 T HN 0.837 nan 8.240 nan 0.000 0.459 142 S N 1.830 117.548 115.700 0.029 0.000 2.715 142 S HA -0.080 4.390 4.470 0.000 0.000 0.318 142 S C -0.046 174.608 174.600 0.089 0.000 1.242 142 S CA -0.523 57.713 58.200 0.062 0.000 1.044 142 S CB -0.411 62.813 63.200 0.041 0.000 0.760 142 S HN 0.509 nan 8.310 nan 0.000 0.501 143 W N 6.751 128.031 121.300 -0.032 0.000 2.223 143 W HA 0.259 4.919 4.660 0.000 0.000 0.334 143 W C -0.170 176.334 176.519 -0.025 0.000 1.334 143 W CA -0.391 56.938 57.345 -0.027 0.000 1.246 143 W CB 0.371 29.806 29.460 -0.041 0.000 1.184 143 W HN 0.636 nan 8.180 nan 0.000 0.563 144 R N 4.545 124.423 120.500 -1.037 0.000 2.698 144 R HA 0.178 4.518 4.340 0.000 0.000 0.275 144 R C -0.798 174.799 176.300 -1.172 0.000 1.001 144 R CA -1.162 54.460 56.100 -0.797 0.000 0.896 144 R CB 2.139 32.196 30.300 -0.405 0.000 1.218 144 R HN 0.511 nan 8.270 nan 0.000 0.462 145 K N 3.990 124.041 120.400 -0.583 0.000 2.378 145 K HA 0.155 4.475 4.320 0.000 0.000 0.288 145 K C -1.919 174.510 176.600 -0.285 0.000 1.057 145 K CA -1.192 54.894 56.287 -0.336 0.000 0.971 145 K CB 0.524 32.987 32.500 -0.063 0.000 0.975 145 K HN 0.208 nan 8.250 nan 0.000 0.475 146 P HA 0.028 nan 4.420 nan 0.000 0.271 146 P C -0.718 176.539 177.300 -0.073 0.000 1.233 146 P CA 0.025 63.032 63.100 -0.156 0.000 0.764 146 P CB 0.774 32.418 31.700 -0.092 0.000 0.825 147 R N 1.956 122.415 120.500 -0.070 0.000 2.437 147 R HA 0.167 4.507 4.340 0.000 0.000 0.257 147 R C 1.174 177.458 176.300 -0.026 0.000 0.927 147 R CA -0.217 55.859 56.100 -0.039 0.000 1.078 147 R CB 0.362 30.635 30.300 -0.044 0.000 1.161 147 R HN 0.502 nan 8.270 nan 0.000 0.529 148 G N 1.799 110.581 108.800 -0.029 0.000 2.272 148 G HA2 -0.078 3.882 3.960 0.000 0.000 0.247 148 G HA3 -0.078 3.882 3.960 0.000 0.000 0.247 148 G C 0.797 175.692 174.900 -0.008 0.000 1.272 148 G CA -0.295 44.794 45.100 -0.020 0.000 0.921 148 G HN 0.107 nan 8.290 nan 0.000 0.495 149 Q N 1.577 121.374 119.800 -0.006 0.000 2.443 149 Q HA -0.067 4.273 4.340 0.000 0.000 0.213 149 Q C 1.829 177.831 176.000 0.004 0.000 0.982 149 Q CA 1.000 56.803 55.803 0.000 0.000 0.894 149 Q CB 0.048 28.785 28.738 -0.001 0.000 0.947 149 Q HN 0.731 nan 8.270 nan 0.000 0.480 150 L N -0.920 120.304 121.223 0.001 0.000 2.966 150 L HA 0.203 4.543 4.340 0.000 0.000 0.262 150 L C 0.709 177.583 176.870 0.007 0.000 1.165 150 L CA -0.354 54.489 54.840 0.005 0.000 0.978 150 L CB 0.639 42.699 42.059 0.002 0.000 1.337 150 L HN -0.167 nan 8.230 nan 0.000 0.563 151 S N 1.436 117.139 115.700 0.004 0.000 2.811 151 S HA -0.057 4.413 4.470 0.000 0.000 0.325 151 S C 1.524 176.137 174.600 0.020 0.000 1.224 151 S CA -0.221 57.982 58.200 0.006 0.000 1.125 151 S CB 0.293 63.492 63.200 -0.002 0.000 0.867 151 S HN 0.152 nan 8.310 nan 0.000 0.512 152 K N 4.315 124.729 120.400 0.022 0.000 2.089 152 K HA -0.218 4.102 4.320 0.000 0.000 0.210 152 K C 2.022 178.652 176.600 0.050 0.000 1.048 152 K CA 1.926 58.233 56.287 0.034 0.000 0.926 152 K CB -0.542 31.978 32.500 0.033 0.000 0.714 152 K HN 0.868 nan 8.250 nan 0.000 0.448 153 Q N 0.826 120.661 119.800 0.058 0.000 1.965 153 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 153 Q C 2.314 178.371 176.000 0.095 0.000 0.981 153 Q CA 1.071 56.928 55.803 0.090 0.000 0.834 153 Q CB -0.072 28.732 28.738 0.109 0.000 0.900 153 Q HN 0.147 nan 8.270 nan 0.000 0.426 154 R N 0.283 120.827 120.500 0.074 0.000 2.174 154 R HA -0.192 4.148 4.340 0.000 0.000 0.253 154 R C 1.743 178.085 176.300 0.070 0.000 1.165 154 R CA 1.782 57.926 56.100 0.073 0.000 0.984 154 R CB -0.061 30.262 30.300 0.038 0.000 0.873 154 R HN 0.254 nan 8.270 nan 0.000 0.456 155 R N -1.524 119.011 120.500 0.058 0.000 2.310 155 R HA 0.050 4.390 4.340 0.000 0.000 0.202 155 R C 1.318 177.652 176.300 0.058 0.000 0.933 155 R CA 0.500 56.631 56.100 0.051 0.000 1.054 155 R CB 0.425 30.747 30.300 0.038 0.000 0.985 155 R HN 0.551 nan 8.270 nan 0.000 0.489 156 G N 1.401 110.245 108.800 0.073 0.000 2.299 156 G HA2 -0.291 3.669 3.960 0.000 0.000 0.237 156 G HA3 -0.291 3.669 3.960 0.000 0.000 0.237 156 G C 0.421 175.360 174.900 0.065 0.000 1.027 156 G CA -0.145 45.000 45.100 0.076 0.000 0.619 156 G HN 0.275 nan 8.290 nan 0.000 0.513 157 I N 2.474 123.076 120.570 0.054 0.000 3.450 157 I HA -0.138 4.032 4.170 0.000 0.000 0.336 157 I C 1.291 177.437 176.117 0.049 0.000 1.252 157 I CA 1.039 62.367 61.300 0.046 0.000 1.427 157 I CB 0.140 38.164 38.000 0.041 0.000 1.367 157 I HN 0.370 nan 8.210 nan 0.000 0.485 158 K N 6.534 126.960 120.400 0.042 0.000 2.437 158 K HA 0.037 4.357 4.320 0.000 0.000 0.277 158 K C 1.025 177.646 176.600 0.036 0.000 1.073 158 K CA 1.031 57.342 56.287 0.040 0.000 1.105 158 K CB 0.116 32.634 32.500 0.031 0.000 0.881 158 K HN 0.948 nan 8.250 nan 0.000 0.475 159 G N 4.092 112.915 108.800 0.039 0.000 2.255 159 G HA2 -0.150 3.810 3.960 0.000 0.000 0.196 159 G HA3 -0.150 3.810 3.960 0.000 0.000 0.196 159 G C 0.481 175.411 174.900 0.050 0.000 0.998 159 G CA -0.340 44.781 45.100 0.035 0.000 0.656 159 G HN 0.563 nan 8.290 nan 0.000 0.490 160 K N 1.382 121.819 120.400 0.063 0.000 2.437 160 K HA 0.485 4.805 4.320 0.000 0.000 0.198 160 K C 1.179 177.843 176.600 0.106 0.000 1.024 160 K CA 0.798 57.136 56.287 0.084 0.000 1.148 160 K CB 0.110 32.657 32.500 0.078 0.000 0.860 160 K HN 1.706 nan 8.250 nan 0.000 0.515 161 G N 1.367 110.216 108.800 0.082 0.000 2.690 161 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 161 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 161 G C -1.263 173.684 174.900 0.079 0.000 1.277 161 G CA -0.923 44.220 45.100 0.072 0.000 0.799 161 G HN 0.120 nan 8.290 nan 0.000 0.613 162 D N 0.203 120.594 120.400 -0.015 0.000 2.304 162 D HA 0.507 5.147 4.640 0.000 0.000 0.250 162 D C 0.665 177.035 176.300 0.117 0.000 1.107 162 D CA 0.602 54.601 54.000 -0.001 0.000 0.885 162 D CB 1.657 42.309 40.800 -0.246 0.000 1.192 162 D HN 0.502 nan 8.370 nan 0.000 0.436 163 T N 0.764 115.439 114.554 0.201 0.000 2.875 163 T HA 0.238 4.588 4.350 0.000 0.000 0.284 163 T C 0.057 174.758 174.700 0.002 0.000 0.995 163 T CA -0.705 61.540 62.100 0.242 0.000 1.060 163 T CB 0.797 69.842 68.868 0.295 0.000 0.967 163 T HN 0.012 nan 8.240 nan 0.000 0.476 164 V N 5.981 125.643 119.914 -0.420 0.000 2.540 164 V HA 0.237 4.357 4.120 0.000 0.000 0.297 164 V C 0.439 176.433 176.094 -0.166 0.000 1.024 164 V CA 0.600 62.492 62.300 -0.680 0.000 1.105 164 V CB 0.046 31.262 31.823 -1.013 0.000 0.938 164 V HN 0.916 nan 8.190 nan 0.000 0.482 165 E N 2.628 122.814 120.200 -0.023 0.000 2.446 165 E HA 0.610 4.960 4.350 0.000 0.000 0.276 165 E C 0.486 177.154 176.600 0.113 0.000 0.969 165 E CA -0.469 55.997 56.400 0.110 0.000 0.800 165 E CB 1.783 31.612 29.700 0.215 0.000 1.341 165 E HN 0.483 nan 8.360 nan 0.000 0.460 166 A N 0.688 123.544 122.820 0.061 0.000 2.119 166 A HA 0.009 4.329 4.320 0.000 0.000 0.217 166 A C 1.807 179.414 177.584 0.037 0.000 1.153 166 A CA 1.432 53.490 52.037 0.035 0.000 0.692 166 A CB -0.764 18.243 19.000 0.013 0.000 0.799 166 A HN 0.657 nan 8.150 nan 0.000 0.458 167 G N -1.893 106.918 108.800 0.019 0.000 2.625 167 G HA2 -0.028 3.932 3.960 0.000 0.000 0.214 167 G HA3 -0.028 3.932 3.960 0.000 0.000 0.214 167 G C 0.893 175.674 174.900 -0.200 0.000 1.132 167 G CA 0.567 45.600 45.100 -0.112 0.000 0.782 167 G HN 0.486 nan 8.290 nan 0.000 0.538 168 F N 0.371 120.322 119.950 0.002 0.000 2.727 168 F HA 0.361 4.888 4.527 0.000 0.000 0.302 168 F C 1.407 177.212 175.800 0.007 0.000 1.097 168 F CA -0.593 57.426 58.000 0.032 0.000 1.330 168 F CB 0.305 39.371 39.000 0.109 0.000 1.084 168 F HN -0.190 nan 8.300 nan 0.000 0.578 169 R N 1.272 121.845 120.500 0.121 0.000 2.758 169 R HA 0.054 4.394 4.340 0.000 0.000 0.263 169 R C 0.635 176.967 176.300 0.055 0.000 1.010 169 R CA 0.153 56.291 56.100 0.064 0.000 1.114 169 R CB 0.086 30.402 30.300 0.027 0.000 0.985 169 R HN 0.183 nan 8.270 nan 0.000 0.439 170 S N 1.535 117.261 115.700 0.044 0.000 2.646 170 S HA 0.476 4.946 4.470 0.000 0.000 0.276 170 S C -2.428 172.186 174.600 0.024 0.000 1.222 170 S CA -1.562 56.660 58.200 0.038 0.000 1.014 170 S CB 1.228 64.451 63.200 0.039 0.000 0.991 170 S HN 0.263 nan 8.310 nan 0.000 0.533 171 P HA 0.131 nan 4.420 nan 0.000 0.262 171 P C 0.815 178.124 177.300 0.015 0.000 1.182 171 P CA 0.006 63.114 63.100 0.013 0.000 0.761 171 P CB 0.082 31.789 31.700 0.012 0.000 0.795 172 T N 2.574 117.135 114.554 0.011 0.000 2.620 172 T HA -0.311 4.039 4.350 0.000 0.000 0.267 172 T C 1.805 176.513 174.700 0.015 0.000 1.044 172 T CA 2.160 64.267 62.100 0.012 0.000 1.161 172 T CB -0.851 68.022 68.868 0.009 0.000 0.862 172 T HN 0.513 nan 8.240 nan 0.000 0.438 173 A N 0.403 123.230 122.820 0.013 0.000 1.997 173 A HA -0.101 4.219 4.320 0.000 0.000 0.221 173 A C 2.384 179.978 177.584 0.018 0.000 1.172 173 A CA 2.049 54.093 52.037 0.013 0.000 0.645 173 A CB -0.633 18.373 19.000 0.009 0.000 0.813 173 A HN 0.461 nan 8.150 nan 0.000 0.454 174 V N -1.642 118.284 119.914 0.021 0.000 3.612 174 V HA 0.146 4.266 4.120 0.000 0.000 0.268 174 V C 1.068 177.182 176.094 0.033 0.000 1.365 174 V CA -0.073 62.243 62.300 0.027 0.000 1.044 174 V CB -0.526 31.314 31.823 0.028 0.000 0.820 174 V HN 0.528 nan 8.190 nan 0.000 0.444 175 R N 1.672 122.189 120.500 0.028 0.000 2.526 175 R HA 0.157 4.497 4.340 0.000 0.000 0.319 175 R C 1.359 177.679 176.300 0.032 0.000 0.888 175 R CA 1.385 57.502 56.100 0.028 0.000 1.127 175 R CB -0.370 29.943 30.300 0.022 0.000 0.888 175 R HN 0.605 nan 8.270 nan 0.000 0.410 176 G N 3.163 111.984 108.800 0.034 0.000 2.176 176 G HA2 -0.294 3.666 3.960 0.000 0.000 0.253 176 G HA3 -0.294 3.666 3.960 0.000 0.000 0.253 176 G C -0.154 174.782 174.900 0.061 0.000 0.979 176 G CA 0.191 45.316 45.100 0.040 0.000 0.641 176 G HN 0.570 nan 8.290 nan 0.000 0.530 177 K N 0.857 121.297 120.400 0.067 0.000 2.249 177 K HA 0.308 4.628 4.320 0.000 0.000 0.280 177 K C 0.576 177.252 176.600 0.128 0.000 1.033 177 K CA -0.806 55.543 56.287 0.103 0.000 0.946 177 K CB 0.634 33.184 32.500 0.085 0.000 1.005 177 K HN 0.349 nan 8.250 nan 0.000 0.469 178 H N 5.068 124.187 119.070 0.082 0.000 2.948 178 H HA -0.022 4.534 4.556 0.000 0.000 0.351 178 H C -1.555 173.818 175.328 0.074 0.000 1.079 178 H CA -1.024 55.077 56.048 0.087 0.000 1.407 178 H CB 1.072 30.911 29.762 0.129 0.000 1.373 178 H HN 0.454 nan 8.280 nan 0.000 0.605 179 P HA -0.192 nan 4.420 nan 0.000 0.222 179 P C 1.280 178.683 177.300 0.172 0.000 1.142 179 P CA 1.669 64.814 63.100 0.074 0.000 0.788 179 P CB 0.102 31.798 31.700 -0.006 0.000 0.767 180 S N -1.497 114.443 115.700 0.400 0.000 2.428 180 S HA 0.138 4.608 4.470 0.000 0.000 0.230 180 S C 1.835 176.428 174.600 -0.011 0.000 1.014 180 S CA 1.323 59.633 58.200 0.182 0.000 0.957 180 S CB -0.922 62.399 63.200 0.201 0.000 0.784 180 S HN 0.331 nan 8.310 nan 0.000 0.499 181 G N 0.037 108.861 108.800 0.041 0.000 2.481 181 G HA2 -0.115 3.845 3.960 0.000 0.000 0.200 181 G HA3 -0.115 3.845 3.960 0.000 0.000 0.200 181 G C 0.038 174.923 174.900 -0.025 0.000 1.012 181 G CA -0.376 44.687 45.100 -0.063 0.000 0.676 181 G HN 0.467 nan 8.290 nan 0.000 0.488 182 F N 2.590 122.560 119.950 0.032 0.000 2.602 182 F HA 0.362 4.889 4.527 0.000 0.000 0.367 182 F C 1.032 176.857 175.800 0.042 0.000 1.126 182 F CA 0.057 58.060 58.000 0.005 0.000 1.321 182 F CB 0.579 39.538 39.000 -0.069 0.000 1.094 182 F HN -0.037 nan 8.300 nan 0.000 0.594 183 E N 3.092 123.455 120.200 0.271 0.000 2.249 183 E HA 0.146 4.497 4.350 0.000 0.000 0.280 183 E C -0.449 176.223 176.600 0.119 0.000 1.016 183 E CA -0.391 56.104 56.400 0.158 0.000 0.830 183 E CB 1.189 30.954 29.700 0.110 0.000 1.081 183 E HN 0.575 nan 8.360 nan 0.000 0.395 184 E N 1.025 121.283 120.200 0.096 0.000 2.313 184 E HA 0.332 4.682 4.350 0.000 0.000 0.272 184 E C -0.729 175.880 176.600 0.015 0.000 1.038 184 E CA -0.530 55.898 56.400 0.047 0.000 0.863 184 E CB 1.700 31.444 29.700 0.073 0.000 1.060 184 E HN 0.083 nan 8.360 nan 0.000 0.402 185 V N 3.223 123.124 119.914 -0.023 0.000 2.447 185 V HA 0.210 4.330 4.120 0.000 0.000 0.292 185 V C -0.174 175.886 176.094 -0.057 0.000 1.021 185 V CA -0.739 61.544 62.300 -0.029 0.000 0.850 185 V CB 1.497 33.299 31.823 -0.035 0.000 1.005 185 V HN 0.563 nan 8.190 nan 0.000 0.426 186 R N 3.330 123.795 120.500 -0.058 0.000 2.351 186 R HA 0.460 4.800 4.340 0.000 0.000 0.318 186 R C -0.775 175.396 176.300 -0.214 0.000 1.055 186 R CA 0.115 56.136 56.100 -0.131 0.000 0.968 186 R CB 1.002 31.242 30.300 -0.100 0.000 0.974 186 R HN 0.532 nan 8.270 nan 0.000 0.439 187 V N 5.945 125.701 119.914 -0.263 0.000 2.459 187 V HA 0.258 4.378 4.120 0.000 0.000 0.295 187 V C -0.001 175.888 176.094 -0.343 0.000 1.029 187 V CA -0.370 61.791 62.300 -0.232 0.000 0.874 187 V CB 1.566 33.320 31.823 -0.115 0.000 0.985 187 V HN 0.951 nan 8.190 nan 0.000 0.438 188 H N 6.019 125.086 119.070 -0.005 0.000 2.648 188 H HA 0.252 4.808 4.556 0.000 0.000 0.265 188 H C 0.635 175.961 175.328 -0.003 0.000 0.961 188 H CA 0.803 56.850 56.048 -0.002 0.000 1.185 188 H CB 0.588 30.350 29.762 -0.001 0.000 1.449 188 H HN 0.883 nan 8.280 nan 0.000 0.523 189 N N -1.593 117.154 118.700 0.077 0.000 3.687 189 N HA 0.030 4.770 4.740 0.000 0.000 0.348 189 N C 0.144 175.665 175.510 0.018 0.000 1.430 189 N CA -0.396 52.682 53.050 0.046 0.000 0.697 189 N CB 1.123 39.642 38.487 0.054 0.000 3.045 189 N HN -0.209 nan 8.380 nan 0.000 0.516 190 V N 0.599 120.521 119.914 0.015 0.000 2.672 190 V HA 0.009 4.129 4.120 0.000 0.000 0.242 190 V C 1.189 177.286 176.094 0.004 0.000 1.059 190 V CA 1.268 63.570 62.300 0.003 0.000 1.081 190 V CB -0.573 31.251 31.823 0.001 0.000 0.752 190 V HN 0.541 nan 8.190 nan 0.000 0.472 191 D N 0.654 121.061 120.400 0.011 0.000 2.351 191 D HA -0.149 4.491 4.640 0.000 0.000 0.216 191 D C 1.452 177.760 176.300 0.014 0.000 0.968 191 D CA 0.950 54.956 54.000 0.011 0.000 0.899 191 D CB -0.080 40.728 40.800 0.013 0.000 0.907 191 D HN 0.436 nan 8.370 nan 0.000 0.514 192 D N 0.212 120.623 120.400 0.019 0.000 2.277 192 D HA -0.014 4.626 4.640 0.000 0.000 0.208 192 D C 2.199 178.498 176.300 -0.002 0.000 0.962 192 D CA 0.077 54.090 54.000 0.020 0.000 0.865 192 D CB 0.131 40.950 40.800 0.033 0.000 0.939 192 D HN 0.276 nan 8.370 nan 0.000 0.510 193 L N 0.624 121.841 121.223 -0.010 0.000 2.376 193 L HA -0.027 4.313 4.340 0.000 0.000 0.219 193 L C 1.143 178.003 176.870 -0.017 0.000 1.133 193 L CA 0.391 55.217 54.840 -0.022 0.000 0.816 193 L CB -0.037 42.007 42.059 -0.026 0.000 0.933 193 L HN -0.057 nan 8.230 nan 0.000 0.449 194 E N -0.032 120.163 120.200 -0.008 0.000 2.180 194 E HA 0.296 4.646 4.350 0.000 0.000 0.283 194 E C 0.718 177.317 176.600 -0.002 0.000 1.061 194 E CA 0.594 56.991 56.400 -0.005 0.000 0.861 194 E CB 0.518 30.217 29.700 -0.001 0.000 1.056 194 E HN 0.248 nan 8.360 nan 0.000 0.407 195 G N 3.026 111.824 108.800 -0.003 0.000 2.205 195 G HA2 -0.210 3.750 3.960 0.000 0.000 0.180 195 G HA3 -0.210 3.750 3.960 0.000 0.000 0.180 195 G C -0.056 174.843 174.900 -0.001 0.000 1.004 195 G CA -0.087 45.013 45.100 0.000 0.000 0.670 195 G HN 0.506 nan 8.290 nan 0.000 0.496 196 V N 1.921 121.830 119.914 -0.008 0.000 2.546 196 V HA 0.467 4.587 4.120 0.000 0.000 0.284 196 V C 0.052 176.141 176.094 -0.008 0.000 1.050 196 V CA -0.377 61.914 62.300 -0.014 0.000 0.981 196 V CB 1.802 33.604 31.823 -0.035 0.000 0.990 196 V HN 0.322 nan 8.190 nan 0.000 0.474 197 D N 3.877 124.279 120.400 0.005 0.000 2.428 197 D HA 0.213 4.853 4.640 0.000 0.000 0.221 197 D C 1.263 177.580 176.300 0.028 0.000 1.123 197 D CA 0.031 54.044 54.000 0.021 0.000 0.869 197 D CB 1.627 42.450 40.800 0.037 0.000 1.032 197 D HN 0.644 nan 8.370 nan 0.000 0.506 198 G N 3.509 112.316 108.800 0.011 0.000 2.537 198 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 198 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 198 G C 1.030 175.999 174.900 0.117 0.000 1.111 198 G CA 0.396 45.498 45.100 0.003 0.000 0.748 198 G HN 0.487 nan 8.290 nan 0.000 0.564 199 D N -0.350 120.134 120.400 0.141 0.000 2.216 199 D HA -0.001 4.639 4.640 0.000 0.000 0.208 199 D C 2.476 178.937 176.300 0.267 0.000 0.960 199 D CA 1.197 55.310 54.000 0.189 0.000 0.861 199 D CB -0.035 40.817 40.800 0.087 0.000 0.985 199 D HN 0.240 nan 8.370 nan 0.000 0.493 200 T N 0.942 115.624 114.554 0.213 0.000 2.914 200 T HA 0.049 4.399 4.350 0.000 0.000 0.240 200 T C 0.740 175.657 174.700 0.360 0.000 1.025 200 T CA 0.251 62.475 62.100 0.208 0.000 1.198 200 T CB 0.036 68.969 68.868 0.108 0.000 0.892 200 T HN 0.014 nan 8.240 nan 0.000 0.417 201 E N 0.985 121.294 120.200 0.182 0.000 2.331 201 E HA 0.589 4.939 4.350 0.000 0.000 0.272 201 E C -0.718 175.764 176.600 -0.196 0.000 1.036 201 E CA -0.576 55.865 56.400 0.069 0.000 0.864 201 E CB 1.133 30.840 29.700 0.013 0.000 1.035 201 E HN 0.444 nan 8.360 nan 0.000 0.408 202 A N 2.357 124.950 122.820 -0.377 0.000 2.354 202 A HA 0.617 4.937 4.320 0.000 0.000 0.321 202 A C -1.011 176.384 177.584 -0.316 0.000 1.125 202 A CA -0.670 50.955 52.037 -0.686 0.000 0.799 202 A CB 1.682 20.029 19.000 -1.088 0.000 1.293 202 A HN 0.425 nan 8.150 nan 0.000 0.452 203 V N 0.850 120.601 119.914 -0.272 0.000 2.667 203 V HA 0.753 4.873 4.120 0.000 0.000 0.308 203 V C -0.199 175.817 176.094 -0.129 0.000 1.048 203 V CA -0.731 61.472 62.300 -0.163 0.000 0.928 203 V CB 1.718 33.460 31.823 -0.135 0.000 1.004 203 V HN 0.962 nan 8.190 nan 0.000 0.444 204 R N 5.829 126.270 120.500 -0.097 0.000 2.473 204 R HA 0.550 4.890 4.340 0.000 0.000 0.303 204 R C -1.178 175.064 176.300 -0.096 0.000 1.002 204 R CA -0.595 55.462 56.100 -0.072 0.000 0.884 204 R CB 1.064 31.343 30.300 -0.035 0.000 1.173 204 R HN 0.722 nan 8.270 nan 0.000 0.464 205 I N 4.107 124.627 120.570 -0.083 0.000 2.496 205 I HA 0.221 4.391 4.170 0.000 0.000 0.285 205 I C 1.046 177.104 176.117 -0.099 0.000 1.080 205 I CA -0.394 60.845 61.300 -0.102 0.000 1.404 205 I CB 1.247 39.213 38.000 -0.058 0.000 1.403 205 I HN 0.711 nan 8.210 nan 0.000 0.539 206 A N 4.706 127.424 122.820 -0.170 0.000 2.583 206 A HA 0.045 4.365 4.320 0.000 0.000 0.231 206 A C 1.516 179.097 177.584 -0.005 0.000 1.065 206 A CA 0.477 52.462 52.037 -0.087 0.000 0.760 206 A CB 0.123 19.114 19.000 -0.016 0.000 1.001 206 A HN 0.962 nan 8.150 nan 0.000 0.509 207 S N 1.515 117.227 115.700 0.020 0.000 2.355 207 S HA -0.184 4.286 4.470 0.000 0.000 0.222 207 S C 1.672 176.291 174.600 0.032 0.000 1.031 207 S CA 1.459 59.673 58.200 0.024 0.000 0.993 207 S CB -0.448 62.767 63.200 0.025 0.000 0.859 207 S HN 0.738 nan 8.310 nan 0.000 0.453 208 K N 1.055 121.484 120.400 0.048 0.000 2.059 208 K HA -0.038 4.282 4.320 0.000 0.000 0.212 208 K C 0.366 176.992 176.600 0.043 0.000 1.050 208 K CA 1.111 57.426 56.287 0.047 0.000 0.927 208 K CB -0.968 31.567 32.500 0.059 0.000 0.714 208 K HN 0.284 nan 8.250 nan 0.000 0.447 209 V N 2.054 122.000 119.914 0.053 0.000 2.678 209 V HA -0.108 4.012 4.120 0.000 0.000 0.304 209 V C 1.026 177.136 176.094 0.027 0.000 1.086 209 V CA 0.462 62.787 62.300 0.042 0.000 1.246 209 V CB -0.057 31.788 31.823 0.035 0.000 0.861 209 V HN 0.344 nan 8.190 nan 0.000 0.491 210 G N 3.217 112.031 108.800 0.023 0.000 2.537 210 G HA2 0.467 4.427 3.960 0.000 0.000 0.273 210 G HA3 0.467 4.427 3.960 0.000 0.000 0.273 210 G C 1.009 175.918 174.900 0.015 0.000 1.189 210 G CA -0.100 45.010 45.100 0.018 0.000 0.881 210 G HN 1.063 nan 8.290 nan 0.000 0.535 211 A N 1.066 123.895 122.820 0.014 0.000 1.884 211 A HA -0.198 4.122 4.320 0.000 0.000 0.219 211 A C 2.373 179.963 177.584 0.010 0.000 1.197 211 A CA 2.239 54.284 52.037 0.013 0.000 0.637 211 A CB -0.715 18.293 19.000 0.014 0.000 0.827 211 A HN 0.767 nan 8.150 nan 0.000 0.450 212 R N -0.208 120.298 120.500 0.009 0.000 2.136 212 R HA -0.265 4.075 4.340 0.000 0.000 0.242 212 R C 2.308 178.612 176.300 0.006 0.000 1.131 212 R CA 2.447 58.551 56.100 0.007 0.000 0.937 212 R CB -0.363 29.942 30.300 0.007 0.000 0.863 212 R HN 0.573 nan 8.270 nan 0.000 0.435 213 K N -0.042 120.363 120.400 0.008 0.000 2.155 213 K HA -0.098 4.222 4.320 0.000 0.000 0.203 213 K C 2.281 178.883 176.600 0.005 0.000 1.052 213 K CA 0.979 57.271 56.287 0.008 0.000 0.948 213 K CB 0.039 32.547 32.500 0.013 0.000 0.728 213 K HN 0.201 nan 8.250 nan 0.000 0.448 214 R N 0.729 121.232 120.500 0.005 0.000 2.083 214 R HA -0.197 4.143 4.340 0.000 0.000 0.237 214 R C 2.284 178.581 176.300 -0.004 0.000 1.137 214 R CA 1.989 58.089 56.100 0.001 0.000 0.951 214 R CB -0.249 30.054 30.300 0.006 0.000 0.851 214 R HN 0.383 nan 8.270 nan 0.000 0.434 215 E N 0.726 120.924 120.200 -0.002 0.000 2.070 215 E HA -0.252 4.098 4.350 0.000 0.000 0.197 215 E C 2.010 178.604 176.600 -0.010 0.000 1.004 215 E CA 1.442 57.839 56.400 -0.006 0.000 0.805 215 E CB 0.101 29.799 29.700 -0.003 0.000 0.744 215 E HN 0.280 nan 8.360 nan 0.000 0.451 216 R N 0.097 120.593 120.500 -0.007 0.000 2.062 216 R HA -0.109 4.231 4.340 0.000 0.000 0.231 216 R C 2.627 178.920 176.300 -0.013 0.000 1.136 216 R CA 1.619 57.714 56.100 -0.008 0.000 0.948 216 R CB -0.513 29.784 30.300 -0.005 0.000 0.845 216 R HN 0.306 nan 8.270 nan 0.000 0.430 217 I N 1.217 121.780 120.570 -0.013 0.000 2.118 217 I HA -0.313 3.857 4.170 0.000 0.000 0.241 217 I C 2.279 178.379 176.117 -0.028 0.000 1.070 217 I CA 1.617 62.906 61.300 -0.019 0.000 1.327 217 I CB -0.489 37.500 38.000 -0.019 0.000 1.034 217 I HN 0.255 nan 8.210 nan 0.000 0.405 218 E N 0.540 120.724 120.200 -0.028 0.000 2.130 218 E HA -0.294 4.056 4.350 0.000 0.000 0.196 218 E C 2.061 178.638 176.600 -0.038 0.000 0.998 218 E CA 1.886 58.264 56.400 -0.036 0.000 0.806 218 E CB -0.115 29.566 29.700 -0.032 0.000 0.738 218 E HN 0.694 nan 8.360 nan 0.000 0.459 219 E N 0.765 120.947 120.200 -0.030 0.000 2.033 219 E HA -0.186 4.164 4.350 0.000 0.000 0.189 219 E C 1.975 178.558 176.600 -0.028 0.000 0.979 219 E CA 0.922 57.305 56.400 -0.029 0.000 0.802 219 E CB -0.220 29.467 29.700 -0.022 0.000 0.763 219 E HN 0.007 nan 8.360 nan 0.000 0.449 220 E N 0.975 121.161 120.200 -0.024 0.000 2.209 220 E HA -0.177 4.173 4.350 0.000 0.000 0.196 220 E C 1.807 178.390 176.600 -0.029 0.000 0.993 220 E CA 1.511 57.898 56.400 -0.022 0.000 0.819 220 E CB -0.207 29.482 29.700 -0.018 0.000 0.745 220 E HN 0.451 nan 8.360 nan 0.000 0.477 221 A N 0.354 123.152 122.820 -0.037 0.000 1.898 221 A HA -0.129 4.191 4.320 0.000 0.000 0.214 221 A C 2.135 179.688 177.584 -0.051 0.000 1.183 221 A CA 1.364 53.372 52.037 -0.048 0.000 0.622 221 A CB -0.566 18.398 19.000 -0.060 0.000 0.824 221 A HN 0.401 nan 8.150 nan 0.000 0.444 222 E N 0.262 120.434 120.200 -0.048 0.000 2.038 222 E HA -0.253 4.097 4.350 0.000 0.000 0.195 222 E C 1.272 177.852 176.600 -0.035 0.000 1.000 222 E CA 1.563 57.936 56.400 -0.046 0.000 0.803 222 E CB -0.296 29.377 29.700 -0.044 0.000 0.750 222 E HN 0.543 nan 8.360 nan 0.000 0.448 223 D N 0.062 120.444 120.400 -0.029 0.000 2.182 223 D HA -0.147 4.493 4.640 0.000 0.000 0.201 223 D C 1.408 177.696 176.300 -0.020 0.000 0.986 223 D CA 1.307 55.293 54.000 -0.022 0.000 0.847 223 D CB -0.013 40.776 40.800 -0.019 0.000 0.942 223 D HN 0.333 nan 8.370 nan 0.000 0.467 224 A N -0.035 122.771 122.820 -0.024 0.000 2.302 224 A HA 0.390 4.710 4.320 0.000 0.000 0.219 224 A C 1.574 179.144 177.584 -0.023 0.000 1.243 224 A CA 0.804 52.828 52.037 -0.022 0.000 0.856 224 A CB -0.175 18.810 19.000 -0.024 0.000 0.893 224 A HN 0.212 nan 8.150 nan 0.000 0.491 225 G N -0.487 108.298 108.800 -0.025 0.000 2.176 225 G HA2 -0.231 3.729 3.960 0.000 0.000 0.252 225 G HA3 -0.231 3.729 3.960 0.000 0.000 0.252 225 G C -0.043 174.834 174.900 -0.039 0.000 1.024 225 G CA 0.498 45.585 45.100 -0.022 0.000 0.755 225 G HN 0.529 nan 8.290 nan 0.000 0.507 226 I N 0.134 120.665 120.570 -0.066 0.000 2.378 226 I HA 0.375 4.545 4.170 0.000 0.000 0.291 226 I C 0.846 176.873 176.117 -0.151 0.000 0.992 226 I CA -1.011 60.218 61.300 -0.117 0.000 1.154 226 I CB 1.515 39.447 38.000 -0.112 0.000 1.315 226 I HN 0.184 nan 8.210 nan 0.000 0.448 227 R N 5.381 125.739 120.500 -0.237 0.000 2.539 227 R HA 0.480 4.820 4.340 0.000 0.000 0.275 227 R C -1.297 174.860 176.300 -0.239 0.000 1.077 227 R CA -0.309 55.652 56.100 -0.231 0.000 1.097 227 R CB 1.105 31.231 30.300 -0.290 0.000 1.018 227 R HN 0.445 nan 8.270 nan 0.000 0.483 228 V N 6.840 126.657 119.914 -0.160 0.000 2.384 228 V HA 0.129 4.249 4.120 0.000 0.000 0.287 228 V C 1.269 177.300 176.094 -0.106 0.000 1.020 228 V CA -0.498 61.725 62.300 -0.129 0.000 0.850 228 V CB 1.610 33.383 31.823 -0.085 0.000 0.987 228 V HN 0.861 nan 8.190 nan 0.000 0.436 229 L N 3.486 124.643 121.223 -0.110 0.000 2.093 229 L HA -0.032 4.308 4.340 0.000 0.000 0.208 229 L C 1.327 178.208 176.870 0.018 0.000 1.085 229 L CA 1.086 55.888 54.840 -0.063 0.000 0.755 229 L CB -0.160 41.863 42.059 -0.060 0.000 0.904 229 L HN 0.868 nan 8.230 nan 0.000 0.435 230 N N 0.300 119.010 118.700 0.017 0.000 3.228 230 N HA 0.219 4.959 4.740 0.000 0.000 0.289 230 N C -2.679 172.869 175.510 0.063 0.000 1.419 230 N CA -1.306 51.777 53.050 0.055 0.000 1.088 230 N CB -0.002 38.507 38.487 0.036 0.000 1.357 230 N HN 0.130 nan 8.380 nan 0.000 0.504 231 P HA 0.108 nan 4.420 nan 0.000 0.274 231 P C -0.156 177.222 177.300 0.130 0.000 1.231 231 P CA 0.055 63.181 63.100 0.042 0.000 0.790 231 P CB 0.952 32.623 31.700 -0.048 0.000 0.951 232 T N 2.316 116.905 114.554 0.059 0.000 2.907 232 T HA 0.186 4.536 4.350 0.000 0.000 0.298 232 T C -0.398 174.357 174.700 0.093 0.000 1.017 232 T CA 0.538 62.705 62.100 0.112 0.000 1.118 232 T CB -0.234 68.661 68.868 0.045 0.000 0.948 232 T HN 0.184 nan 8.240 nan 0.000 0.531 233 Y N 2.421 122.720 120.300 -0.002 0.000 2.353 233 Y HA 0.461 5.011 4.550 0.000 0.000 0.340 233 Y C 0.289 176.189 175.900 -0.001 0.000 0.972 233 Y CA -0.764 57.335 58.100 -0.001 0.000 1.157 233 Y CB 0.632 39.093 38.460 0.002 0.000 1.157 233 Y HN 0.311 nan 8.280 nan 0.000 0.495 234 V N 2.566 122.505 119.914 0.040 0.000 3.093 234 V HA 0.471 4.591 4.120 0.000 0.000 0.320 234 V C -0.664 175.449 176.094 0.033 0.000 1.093 234 V CA -1.336 60.983 62.300 0.032 0.000 1.016 234 V CB 1.861 33.682 31.823 -0.003 0.000 1.096 234 V HN 0.512 nan 8.190 nan 0.000 0.452 235 E N 1.072 121.288 120.200 0.027 0.000 2.081 235 E HA 0.598 4.948 4.350 0.000 0.000 0.281 235 E C -0.646 175.960 176.600 0.010 0.000 0.986 235 E CA -0.292 56.123 56.400 0.024 0.000 0.796 235 E CB 1.238 30.952 29.700 0.024 0.000 1.085 235 E HN 0.360 nan 8.360 nan 0.000 0.398 236 V N 0.000 119.918 119.914 0.007 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.300 62.300 0.000 0.000 1.235 236 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556