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 3kwg_1_A DATA FIRST_RESID 84 DATA SEQUENCE TPASRYITDM TIEELSRDWF MLMPKQKVEG PLCIRIDQAI MDKNIMLKAN DATA SEQUENCE FSVIFDRLET LILLRAFTEE GAIVGEISPL PSFPGHTIED VKNAIGVLIG DATA SEQUENCE GLEANDNTVR VSKTLQRFAW GS 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 84 T HA 0.000 nan 4.350 nan 0.000 0.228 84 T C 0.000 174.660 174.700 -0.066 0.000 1.109 84 T CA 0.000 62.047 62.100 -0.088 0.000 1.349 84 T CB 0.000 68.809 68.868 -0.098 0.000 0.612 85 P HA 0.396 nan 4.420 nan 0.000 0.268 85 P C 1.326 178.623 177.300 -0.004 0.000 1.208 85 P CA -0.088 62.994 63.100 -0.030 0.000 0.777 85 P CB 0.343 32.022 31.700 -0.035 0.000 0.875 86 A N 2.372 125.199 122.820 0.012 0.000 1.986 86 A HA -0.201 4.116 4.320 -0.005 0.000 0.220 86 A C 2.206 179.795 177.584 0.009 0.000 1.171 86 A CA 2.150 54.210 52.037 0.039 0.000 0.640 86 A CB -1.408 17.606 19.000 0.023 0.000 0.811 86 A HN 0.705 nan 8.150 nan 0.000 0.451 87 S N -0.619 115.073 115.700 -0.013 0.000 2.447 87 S HA -0.078 4.389 4.470 -0.005 0.000 0.233 87 S C 1.586 176.153 174.600 -0.055 0.000 1.006 87 S CA 0.997 59.179 58.200 -0.029 0.000 0.957 87 S CB -0.255 62.933 63.200 -0.020 0.000 0.773 87 S HN 0.628 nan 8.310 nan 0.000 0.507 88 R N -0.335 120.132 120.500 -0.055 0.000 2.468 88 R HA 0.260 4.597 4.340 -0.005 0.000 0.280 88 R C -0.924 175.337 176.300 -0.066 0.000 0.963 88 R CA -0.178 55.862 56.100 -0.099 0.000 1.083 88 R CB 0.223 30.462 30.300 -0.102 0.000 1.200 88 R HN 0.457 nan 8.270 nan 0.000 0.541 89 Y N 1.752 121.930 120.300 -0.203 0.000 2.334 89 Y HA 0.296 4.842 4.550 -0.005 0.000 0.336 89 Y C -0.596 175.120 175.900 -0.306 0.000 0.960 89 Y CA -1.983 55.979 58.100 -0.230 0.000 1.164 89 Y CB 0.654 39.026 38.460 -0.148 0.000 1.155 89 Y HN -0.137 nan 8.280 nan 0.000 0.478 90 I N 6.103 126.276 120.570 -0.661 0.000 2.342 90 I HA 0.200 4.367 4.170 -0.005 0.000 0.291 90 I C 0.267 175.824 176.117 -0.933 0.000 1.010 90 I CA -0.237 60.551 61.300 -0.853 0.000 1.308 90 I CB 0.983 38.214 38.000 -1.282 0.000 1.400 90 I HN 0.715 nan 8.210 nan 0.000 0.488 91 T N 0.635 114.782 114.554 -0.679 0.000 3.241 91 T HA 0.295 4.642 4.350 -0.005 0.000 0.387 91 T C 0.428 174.967 174.700 -0.268 0.000 1.451 91 T CA -0.744 61.051 62.100 -0.508 0.000 1.363 91 T CB 0.481 69.049 68.868 -0.501 0.000 1.074 91 T HN 0.336 nan 8.240 nan 0.000 0.598 92 D N 2.136 122.426 120.400 -0.184 0.000 2.178 92 D HA 0.036 4.673 4.640 -0.005 0.000 0.201 92 D C 0.694 176.923 176.300 -0.119 0.000 0.980 92 D CA 1.230 55.167 54.000 -0.105 0.000 0.842 92 D CB 0.058 40.846 40.800 -0.021 0.000 0.948 92 D HN 0.551 nan 8.370 nan 0.000 0.472 93 M N 0.340 119.888 119.600 -0.087 0.000 2.363 93 M HA 0.184 4.661 4.480 -0.005 0.000 0.343 93 M C 0.409 176.676 176.300 -0.055 0.000 1.165 93 M CA -0.527 54.738 55.300 -0.058 0.000 1.046 93 M CB 2.077 34.705 32.600 0.046 0.000 1.648 93 M HN -0.141 nan 8.290 nan 0.000 0.452 94 T N -1.001 113.526 114.554 -0.045 0.000 2.813 94 T HA 0.277 4.624 4.350 -0.005 0.000 0.297 94 T C 1.216 175.924 174.700 0.012 0.000 1.036 94 T CA -0.530 61.555 62.100 -0.024 0.000 1.044 94 T CB 0.668 69.524 68.868 -0.021 0.000 0.993 94 T HN 0.595 nan 8.240 nan 0.000 0.535 95 I N 0.475 121.055 120.570 0.017 0.000 2.194 95 I HA -0.186 3.981 4.170 -0.005 0.000 0.246 95 I C 2.957 179.100 176.117 0.045 0.000 1.093 95 I CA 1.743 63.064 61.300 0.035 0.000 1.355 95 I CB -0.382 37.637 38.000 0.031 0.000 1.046 95 I HN 0.804 nan 8.210 nan 0.000 0.413 96 E N 1.249 121.474 120.200 0.042 0.000 2.072 96 E HA -0.234 4.113 4.350 -0.005 0.000 0.191 96 E C 1.960 178.607 176.600 0.078 0.000 0.985 96 E CA 1.523 57.956 56.400 0.054 0.000 0.801 96 E CB 0.001 29.729 29.700 0.047 0.000 0.750 96 E HN 0.545 nan 8.360 nan 0.000 0.452 97 E N 0.362 120.616 120.200 0.089 0.000 2.110 97 E HA -0.131 4.216 4.350 -0.005 0.000 0.193 97 E C 2.395 179.077 176.600 0.137 0.000 0.988 97 E CA 0.845 57.337 56.400 0.154 0.000 0.804 97 E CB -0.061 29.746 29.700 0.178 0.000 0.745 97 E HN 0.249 nan 8.360 nan 0.000 0.458 98 L N 0.637 121.920 121.223 0.099 0.000 2.046 98 L HA -0.175 4.163 4.340 -0.005 0.000 0.208 98 L C 2.506 179.423 176.870 0.078 0.000 1.077 98 L CA 1.490 56.382 54.840 0.086 0.000 0.747 98 L CB -0.273 41.834 42.059 0.079 0.000 0.896 98 L HN 0.206 nan 8.230 nan 0.000 0.432 99 S N -1.582 114.162 115.700 0.073 0.000 2.517 99 S HA 0.012 4.479 4.470 -0.005 0.000 0.214 99 S C 1.082 175.723 174.600 0.068 0.000 0.991 99 S CA -0.444 57.795 58.200 0.064 0.000 0.906 99 S CB -0.051 63.181 63.200 0.053 0.000 0.789 99 S HN 0.228 nan 8.310 nan 0.000 0.513 100 R N 2.141 122.690 120.500 0.082 0.000 2.538 100 R HA 0.034 4.371 4.340 -0.005 0.000 0.282 100 R C -0.645 175.706 176.300 0.085 0.000 1.009 100 R CA 0.055 56.208 56.100 0.089 0.000 1.063 100 R CB 0.086 30.453 30.300 0.111 0.000 0.945 100 R HN 0.240 nan 8.270 nan 0.000 0.414 101 D N 3.640 124.054 120.400 0.024 0.000 2.382 101 D HA 0.092 4.729 4.640 -0.005 0.000 0.240 101 D C -0.400 175.784 176.300 -0.193 0.000 1.146 101 D CA 0.244 54.160 54.000 -0.140 0.000 0.897 101 D CB 0.546 41.187 40.800 -0.265 0.000 1.197 101 D HN 0.454 nan 8.370 nan 0.000 0.432 102 W N 1.510 122.416 121.300 -0.655 0.000 3.040 102 W HA 0.612 5.271 4.660 -0.000 0.000 0.344 102 W C -1.935 174.059 176.519 -0.875 0.000 1.201 102 W CA -1.098 55.886 57.345 -0.602 0.000 1.119 102 W CB 0.081 29.381 29.460 -0.267 0.000 1.478 102 W HN 0.161 nan 8.180 nan 0.000 0.586 103 F N 1.273 121.254 119.950 0.052 0.000 2.588 103 F HA 0.633 5.155 4.527 -0.007 0.000 0.310 103 F C -0.030 175.744 175.800 -0.043 0.000 1.082 103 F CA -1.262 56.671 58.000 -0.111 0.000 0.929 103 F CB 2.463 41.446 39.000 -0.028 0.000 1.254 103 F HN -0.045 nan 8.300 nan 0.000 0.455 104 M N 3.395 123.017 119.600 0.036 0.000 2.142 104 M HA 0.269 4.746 4.480 -0.005 0.000 0.299 104 M C 0.239 176.568 176.300 0.047 0.000 0.960 104 M CA -0.689 54.636 55.300 0.041 0.000 0.920 104 M CB 2.162 34.724 32.600 -0.064 0.000 1.541 104 M HN 0.723 nan 8.290 nan 0.000 0.429 105 L N 3.550 124.810 121.223 0.061 0.000 2.056 105 L HA 0.150 4.487 4.340 -0.005 0.000 0.207 105 L C 0.520 177.402 176.870 0.021 0.000 1.078 105 L CA 1.930 56.791 54.840 0.035 0.000 0.749 105 L CB 0.095 42.174 42.059 0.032 0.000 0.901 105 L HN 0.758 nan 8.230 nan 0.000 0.433 106 M N 1.539 121.155 119.600 0.026 0.000 1.960 106 M HA 0.460 4.937 4.480 -0.005 0.000 0.271 106 M C -2.676 173.635 176.300 0.019 0.000 0.862 106 M CA -3.017 52.294 55.300 0.017 0.000 0.854 106 M CB 0.898 33.510 32.600 0.020 0.000 1.575 106 M HN -0.161 nan 8.290 nan 0.000 0.375 107 P HA 0.260 nan 4.420 nan 0.000 0.275 107 P C -1.371 175.932 177.300 0.006 0.000 1.227 107 P CA -0.121 62.974 63.100 -0.009 0.000 0.781 107 P CB 0.885 32.553 31.700 -0.053 0.000 0.906 108 K N 2.057 122.471 120.400 0.024 0.000 2.482 108 K HA 0.344 4.662 4.320 -0.005 0.000 0.251 108 K C -1.254 175.365 176.600 0.033 0.000 0.936 108 K CA -0.623 55.678 56.287 0.024 0.000 0.791 108 K CB 2.017 34.533 32.500 0.028 0.000 1.213 108 K HN 0.428 nan 8.250 nan 0.000 0.428 109 Q N 3.213 123.026 119.800 0.022 0.000 2.356 109 Q HA 0.384 4.721 4.340 -0.005 0.000 0.270 109 Q C -1.816 174.196 176.000 0.021 0.000 1.058 109 Q CA -0.895 54.923 55.803 0.026 0.000 0.802 109 Q CB 1.881 30.628 28.738 0.016 0.000 1.303 109 Q HN 0.432 nan 8.270 nan 0.000 0.444 110 K N 2.319 122.732 120.400 0.022 0.000 2.507 110 K HA 0.412 4.729 4.320 -0.005 0.000 0.251 110 K C -1.970 174.639 176.600 0.016 0.000 0.943 110 K CA -0.517 55.779 56.287 0.015 0.000 0.794 110 K CB 2.037 34.542 32.500 0.008 0.000 1.188 110 K HN 0.390 nan 8.250 nan 0.000 0.428 111 V N 3.786 123.711 119.914 0.018 0.000 2.385 111 V HA 0.332 4.449 4.120 -0.005 0.000 0.269 111 V C -0.431 175.659 176.094 -0.007 0.000 1.043 111 V CA -0.490 61.822 62.300 0.019 0.000 0.906 111 V CB 0.962 32.813 31.823 0.046 0.000 0.995 111 V HN 0.772 nan 8.190 nan 0.000 0.467 112 E N 4.578 124.767 120.200 -0.019 0.000 2.183 112 E HA 0.569 4.916 4.350 -0.005 0.000 0.250 112 E C 0.559 177.125 176.600 -0.057 0.000 0.901 112 E CA 0.648 57.029 56.400 -0.033 0.000 0.741 112 E CB 0.734 30.420 29.700 -0.023 0.000 1.182 112 E HN 0.880 nan 8.360 nan 0.000 0.425 113 G N 5.569 114.312 108.800 -0.096 0.000 2.556 113 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.283 113 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.283 113 G C -1.561 173.209 174.900 -0.217 0.000 1.177 113 G CA 0.009 45.014 45.100 -0.158 0.000 0.978 113 G HN 0.583 nan 8.290 nan 0.000 0.554 114 P HA 0.371 nan 4.420 nan 0.000 0.258 114 P C 0.147 177.486 177.300 0.064 0.000 1.416 114 P CA 0.332 63.418 63.100 -0.024 0.000 0.927 114 P CB -0.079 31.668 31.700 0.079 0.000 1.444 115 L N -0.465 120.756 121.223 -0.003 0.000 2.362 115 L HA 0.498 4.835 4.340 -0.005 0.000 0.271 115 L C -0.112 176.761 176.870 0.004 0.000 1.002 115 L CA -1.107 53.720 54.840 -0.023 0.000 0.818 115 L CB 2.369 44.373 42.059 -0.092 0.000 1.298 115 L HN -0.159 nan 8.230 nan 0.000 0.420 116 C N 4.037 123.346 119.300 0.016 0.000 2.281 116 C HA 0.690 5.147 4.460 -0.005 0.000 0.325 116 C C -0.156 174.846 174.990 0.020 0.000 1.282 116 C CA -0.462 58.574 59.018 0.030 0.000 1.640 116 C CB -0.466 27.304 27.740 0.050 0.000 2.288 116 C HN 0.601 nan 8.230 nan 0.000 0.507 117 I N 6.554 127.135 120.570 0.019 0.000 2.362 117 I HA 0.572 4.739 4.170 -0.005 0.000 0.289 117 I C 0.291 176.439 176.117 0.052 0.000 0.994 117 I CA 0.025 61.335 61.300 0.016 0.000 1.158 117 I CB 0.950 38.944 38.000 -0.011 0.000 1.315 117 I HN 0.555 nan 8.210 nan 0.000 0.451 118 R N 6.256 126.816 120.500 0.101 0.000 2.750 118 R HA 0.787 5.124 4.340 -0.005 0.000 0.281 118 R C -1.210 175.222 176.300 0.220 0.000 0.972 118 R CA -0.956 55.252 56.100 0.179 0.000 0.912 118 R CB 3.023 33.487 30.300 0.274 0.000 1.187 118 R HN 0.577 nan 8.270 nan 0.000 0.464 119 I N 0.551 121.242 120.570 0.202 0.000 2.894 119 I HA 0.258 4.425 4.170 -0.005 0.000 0.302 119 I C -1.532 174.697 176.117 0.187 0.000 1.188 119 I CA -0.778 60.623 61.300 0.167 0.000 1.014 119 I CB 2.642 40.679 38.000 0.062 0.000 1.242 119 I HN 0.553 nan 8.210 nan 0.000 0.430 120 D N 5.085 125.603 120.400 0.198 0.000 2.347 120 D HA 0.218 4.855 4.640 -0.005 0.000 0.235 120 D C 0.526 176.874 176.300 0.080 0.000 1.149 120 D CA 0.026 54.111 54.000 0.142 0.000 0.850 120 D CB 1.391 42.300 40.800 0.181 0.000 1.061 120 D HN 0.507 nan 8.370 nan 0.000 0.487 121 Q N 2.498 122.332 119.800 0.056 0.000 2.364 121 Q HA -0.059 4.278 4.340 -0.005 0.000 0.207 121 Q C 1.469 177.488 176.000 0.033 0.000 0.970 121 Q CA 0.826 56.651 55.803 0.037 0.000 0.888 121 Q CB 0.183 28.938 28.738 0.028 0.000 0.951 121 Q HN 0.565 nan 8.270 nan 0.000 0.469 122 A N 0.774 123.618 122.820 0.039 0.000 2.119 122 A HA 0.001 4.318 4.320 -0.005 0.000 0.216 122 A C 0.946 178.550 177.584 0.034 0.000 1.152 122 A CA 0.204 52.261 52.037 0.034 0.000 0.708 122 A CB 0.109 19.130 19.000 0.035 0.000 0.805 122 A HN 0.143 nan 8.150 nan 0.000 0.460 123 I N 1.128 121.722 120.570 0.039 0.000 2.379 123 I HA 0.328 4.495 4.170 -0.005 0.000 0.290 123 I C -0.066 176.064 176.117 0.023 0.000 1.063 123 I CA 0.772 62.092 61.300 0.033 0.000 1.351 123 I CB -0.233 37.789 38.000 0.036 0.000 1.410 123 I HN 0.296 nan 8.210 nan 0.000 0.505 124 M N 4.818 124.430 119.600 0.020 0.000 2.531 124 M HA 0.334 4.811 4.480 -0.005 0.000 0.286 124 M C -0.422 175.887 176.300 0.015 0.000 1.232 124 M CA -0.696 54.613 55.300 0.016 0.000 0.877 124 M CB 2.384 34.993 32.600 0.015 0.000 1.726 124 M HN 0.413 nan 8.290 nan 0.000 0.463 125 D N 0.685 121.093 120.400 0.013 0.000 2.800 125 D HA -0.133 4.504 4.640 -0.005 0.000 0.232 125 D C -0.696 175.612 176.300 0.014 0.000 1.137 125 D CA 1.206 55.214 54.000 0.013 0.000 0.718 125 D CB -0.852 39.955 40.800 0.012 0.000 1.084 125 D HN 0.533 nan 8.370 nan 0.000 0.432 126 K N -0.037 120.371 120.400 0.013 0.000 2.395 126 K HA 0.386 4.703 4.320 -0.005 0.000 0.247 126 K C -0.014 176.595 176.600 0.014 0.000 0.973 126 K CA -0.839 55.457 56.287 0.015 0.000 0.828 126 K CB 1.419 33.929 32.500 0.017 0.000 1.272 126 K HN -0.139 nan 8.250 nan 0.000 0.439 127 N N 1.926 120.636 118.700 0.017 0.000 2.444 127 N HA 0.356 5.093 4.740 -0.005 0.000 0.271 127 N C -0.654 174.868 175.510 0.021 0.000 1.069 127 N CA -0.031 53.030 53.050 0.017 0.000 0.965 127 N CB 0.839 39.337 38.487 0.018 0.000 1.092 127 N HN 0.395 nan 8.380 nan 0.000 0.476 128 I N 1.630 122.210 120.570 0.016 0.000 2.608 128 I HA 0.344 4.511 4.170 -0.005 0.000 0.295 128 I C -0.475 175.655 176.117 0.022 0.000 1.049 128 I CA -0.853 60.457 61.300 0.018 0.000 1.063 128 I CB 2.037 40.031 38.000 -0.009 0.000 1.248 128 I HN 0.245 nan 8.210 nan 0.000 0.424 129 M N 7.166 126.798 119.600 0.054 0.000 2.243 129 M HA 0.522 4.999 4.480 -0.005 0.000 0.324 129 M C -1.692 174.655 176.300 0.079 0.000 1.031 129 M CA -0.230 55.101 55.300 0.051 0.000 0.949 129 M CB 1.362 33.988 32.600 0.044 0.000 1.615 129 M HN 0.341 nan 8.290 nan 0.000 0.430 130 L N 5.286 126.520 121.223 0.018 0.000 2.292 130 L HA 0.520 4.857 4.340 -0.005 0.000 0.284 130 L C -0.174 176.729 176.870 0.055 0.000 1.065 130 L CA -0.452 54.393 54.840 0.008 0.000 0.806 130 L CB 0.701 42.698 42.059 -0.103 0.000 1.175 130 L HN 0.675 nan 8.230 nan 0.000 0.431 131 K N 2.572 123.043 120.400 0.119 0.000 2.426 131 K HA 0.874 5.191 4.320 -0.005 0.000 0.251 131 K C -1.109 175.578 176.600 0.144 0.000 0.941 131 K CA -0.700 55.658 56.287 0.117 0.000 0.808 131 K CB 2.781 35.319 32.500 0.063 0.000 1.265 131 K HN 0.682 nan 8.250 nan 0.000 0.432 132 A N 2.056 124.991 122.820 0.193 0.000 2.539 132 A HA 0.612 4.929 4.320 -0.005 0.000 0.296 132 A C -1.540 176.213 177.584 0.283 0.000 1.073 132 A CA -0.901 51.300 52.037 0.273 0.000 0.700 132 A CB 1.279 20.467 19.000 0.315 0.000 1.296 132 A HN 0.670 nan 8.150 nan 0.000 0.405 133 N N 0.592 119.443 118.700 0.250 0.000 2.392 133 N HA 0.824 5.561 4.740 -0.005 0.000 0.283 133 N C -1.152 174.568 175.510 0.349 0.000 1.003 133 N CA -0.019 53.097 53.050 0.109 0.000 0.892 133 N CB 1.097 39.644 38.487 0.100 0.000 1.193 133 N HN 0.612 nan 8.380 nan 0.000 0.487 134 F N -1.535 118.518 119.950 0.172 0.000 2.703 134 F HA 0.577 5.101 4.527 -0.005 0.000 0.308 134 F C -0.188 175.738 175.800 0.211 0.000 1.126 134 F CA -1.375 56.737 58.000 0.187 0.000 0.959 134 F CB 0.481 39.541 39.000 0.100 0.000 1.297 134 F HN 0.259 nan 8.300 nan 0.000 0.441 135 S N 1.003 116.882 115.700 0.299 0.000 2.601 135 S HA 0.827 5.295 4.470 -0.005 0.000 0.271 135 S C -0.839 173.839 174.600 0.130 0.000 1.305 135 S CA -0.545 57.735 58.200 0.134 0.000 1.022 135 S CB 1.680 64.904 63.200 0.039 0.000 0.940 135 S HN 0.778 nan 8.310 nan 0.000 0.525 136 V N 2.454 122.337 119.914 -0.051 0.000 2.823 136 V HA 0.681 4.798 4.120 -0.005 0.000 0.312 136 V C -0.443 175.578 176.094 -0.122 0.000 1.072 136 V CA -0.790 61.440 62.300 -0.117 0.000 0.937 136 V CB 1.701 33.235 31.823 -0.482 0.000 1.013 136 V HN 0.993 nan 8.190 nan 0.000 0.430 137 I N 3.013 123.531 120.570 -0.087 0.000 2.752 137 I HA 0.452 4.619 4.170 -0.005 0.000 0.295 137 I C -0.591 175.480 176.117 -0.077 0.000 1.219 137 I CA -0.631 60.529 61.300 -0.233 0.000 1.030 137 I CB 1.765 39.550 38.000 -0.359 0.000 1.259 137 I HN 0.758 nan 8.210 nan 0.000 0.423 138 F N 5.163 125.152 119.950 0.064 0.000 3.090 138 F HA -0.269 4.255 4.527 -0.005 0.000 0.282 138 F C 0.903 176.773 175.800 0.117 0.000 0.923 138 F CA 1.099 59.145 58.000 0.076 0.000 0.977 138 F CB -1.414 37.620 39.000 0.056 0.000 0.954 138 F HN 0.761 nan 8.300 nan 0.000 0.695 139 D N -1.350 119.211 120.400 0.268 0.000 3.006 139 D HA -0.200 4.437 4.640 -0.005 0.000 0.205 139 D C 0.054 176.638 176.300 0.474 0.000 1.075 139 D CA 1.270 55.486 54.000 0.361 0.000 1.000 139 D CB -0.085 40.867 40.800 0.254 0.000 1.097 139 D HN 0.345 nan 8.370 nan 0.000 0.426 140 R N 0.131 120.848 120.500 0.362 0.000 2.795 140 R HA 0.521 4.858 4.340 -0.005 0.000 0.275 140 R C -0.274 176.171 176.300 0.242 0.000 0.981 140 R CA -1.079 55.227 56.100 0.344 0.000 0.917 140 R CB 0.834 31.271 30.300 0.229 0.000 1.202 140 R HN 0.225 nan 8.270 nan 0.000 0.469 141 L N 1.761 123.127 121.223 0.239 0.000 2.615 141 L HA -0.103 4.234 4.340 -0.005 0.000 0.284 141 L C 1.266 178.214 176.870 0.131 0.000 1.237 141 L CA 0.871 55.800 54.840 0.149 0.000 0.905 141 L CB 0.444 42.448 42.059 -0.092 0.000 1.149 141 L HN 0.775 nan 8.230 nan 0.000 0.499 142 E N 1.899 122.184 120.200 0.141 0.000 2.290 142 E HA 0.124 4.471 4.350 -0.005 0.000 0.195 142 E C -0.451 176.199 176.600 0.083 0.000 0.938 142 E CA 0.189 56.645 56.400 0.093 0.000 1.018 142 E CB 0.730 30.460 29.700 0.050 0.000 1.042 142 E HN 0.710 nan 8.360 nan 0.000 0.483 143 T N 1.655 116.288 114.554 0.132 0.000 2.881 143 T HA 0.342 4.689 4.350 -0.005 0.000 0.291 143 T C -0.940 173.963 174.700 0.339 0.000 0.990 143 T CA -0.571 61.622 62.100 0.154 0.000 0.976 143 T CB 1.646 70.525 68.868 0.018 0.000 0.970 143 T HN 0.139 nan 8.240 nan 0.000 0.438 144 L N 4.667 126.204 121.223 0.524 0.000 2.367 144 L HA 0.467 4.804 4.340 -0.005 0.000 0.275 144 L C 0.722 177.754 176.870 0.271 0.000 1.129 144 L CA 0.249 55.281 54.840 0.319 0.000 0.839 144 L CB 0.082 42.188 42.059 0.078 0.000 1.133 144 L HN 0.744 nan 8.230 nan 0.000 0.453 145 I N 3.985 124.707 120.570 0.254 0.000 2.385 145 I HA 0.122 4.289 4.170 -0.005 0.000 0.244 145 I C -0.276 175.922 176.117 0.136 0.000 1.089 145 I CA 0.446 61.858 61.300 0.187 0.000 1.410 145 I CB 0.216 38.341 38.000 0.208 0.000 1.117 145 I HN 0.500 nan 8.210 nan 0.000 0.429 146 L N -0.063 121.244 121.223 0.141 0.000 2.643 146 L HA 0.492 4.829 4.340 -0.005 0.000 0.256 146 L C -1.766 175.155 176.870 0.085 0.000 0.931 146 L CA -0.259 54.632 54.840 0.085 0.000 0.895 146 L CB 2.040 44.146 42.059 0.079 0.000 1.430 146 L HN -0.046 nan 8.230 nan 0.000 0.419 147 L N 3.853 125.089 121.223 0.021 0.000 2.365 147 L HA 0.777 5.114 4.340 -0.005 0.000 0.273 147 L C -1.104 175.719 176.870 -0.078 0.000 1.000 147 L CA -0.330 54.510 54.840 0.001 0.000 0.819 147 L CB 1.527 43.559 42.059 -0.044 0.000 1.284 147 L HN 0.747 nan 8.230 nan 0.000 0.418 148 R N 3.307 123.767 120.500 -0.067 0.000 2.795 148 R HA 0.775 5.112 4.340 -0.005 0.000 0.275 148 R C -1.187 174.963 176.300 -0.250 0.000 0.981 148 R CA -0.816 55.109 56.100 -0.293 0.000 0.917 148 R CB 2.162 32.177 30.300 -0.475 0.000 1.202 148 R HN 0.717 nan 8.270 nan 0.000 0.469 149 A N 2.683 125.228 122.820 -0.459 0.000 2.276 149 A HA 0.655 4.972 4.320 -0.005 0.000 0.316 149 A C -1.125 176.193 177.584 -0.444 0.000 1.229 149 A CA -0.279 51.584 52.037 -0.291 0.000 0.851 149 A CB 0.188 19.029 19.000 -0.265 0.000 1.165 149 A HN 0.513 nan 8.150 nan 0.000 0.513 150 F N 1.252 121.125 119.950 -0.129 0.000 2.495 150 F HA 0.473 4.998 4.527 -0.003 0.000 0.327 150 F C 1.246 177.011 175.800 -0.058 0.000 1.103 150 F CA -0.205 57.740 58.000 -0.091 0.000 0.949 150 F CB 2.287 41.245 39.000 -0.071 0.000 1.142 150 F HN 0.689 nan 8.300 nan 0.000 0.457 151 T N -1.505 113.114 114.554 0.109 0.000 2.788 151 T HA 0.162 4.509 4.350 -0.005 0.000 0.287 151 T C 1.024 175.783 174.700 0.098 0.000 1.007 151 T CA -0.518 61.629 62.100 0.079 0.000 1.005 151 T CB 0.773 69.672 68.868 0.052 0.000 1.012 151 T HN 0.726 nan 8.240 nan 0.000 0.530 152 E N 0.321 120.558 120.200 0.061 0.000 2.209 152 E HA -0.160 4.187 4.350 -0.005 0.000 0.196 152 E C 1.649 178.278 176.600 0.048 0.000 0.993 152 E CA 1.288 57.715 56.400 0.045 0.000 0.819 152 E CB -0.054 29.664 29.700 0.030 0.000 0.745 152 E HN 0.675 nan 8.360 nan 0.000 0.477 153 E N -0.790 119.445 120.200 0.058 0.000 2.502 153 E HA 0.055 4.402 4.350 -0.005 0.000 0.194 153 E C 0.993 177.644 176.600 0.085 0.000 1.062 153 E CA 0.581 57.016 56.400 0.058 0.000 0.867 153 E CB 0.435 30.166 29.700 0.052 0.000 0.888 153 E HN 0.358 nan 8.360 nan 0.000 0.510 154 G N -0.128 108.749 108.800 0.129 0.000 2.143 154 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.249 154 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.249 154 G C 0.379 175.438 174.900 0.264 0.000 0.981 154 G CA 0.040 45.273 45.100 0.221 0.000 0.665 154 G HN 0.526 nan 8.290 nan 0.000 0.528 155 A N -0.097 122.813 122.820 0.149 0.000 2.363 155 A HA 0.735 5.052 4.320 -0.005 0.000 0.270 155 A C 0.517 178.049 177.584 -0.088 0.000 1.121 155 A CA -0.287 51.796 52.037 0.076 0.000 0.800 155 A CB 0.401 19.448 19.000 0.079 0.000 1.052 155 A HN 0.742 nan 8.150 nan 0.000 0.493 156 I N 2.794 123.232 120.570 -0.219 0.000 2.416 156 I HA 0.221 4.388 4.170 -0.005 0.000 0.288 156 I C 0.937 176.855 176.117 -0.331 0.000 1.051 156 I CA 0.013 60.960 61.300 -0.589 0.000 1.375 156 I CB 1.429 38.985 38.000 -0.740 0.000 1.407 156 I HN 0.555 nan 8.210 nan 0.000 0.516 157 V N 2.231 121.879 119.914 -0.445 0.000 3.398 157 V HA 0.659 4.776 4.120 -0.005 0.000 0.298 157 V C 0.366 176.288 176.094 -0.288 0.000 1.496 157 V CA 0.115 62.317 62.300 -0.164 0.000 1.044 157 V CB 0.120 31.910 31.823 -0.055 0.000 0.880 157 V HN 0.798 nan 8.190 nan 0.000 0.443 158 G N -0.376 107.949 108.800 -0.792 0.000 2.601 158 G HA2 0.632 4.589 3.960 -0.005 0.000 0.291 158 G HA3 0.632 4.589 3.960 -0.005 0.000 0.291 158 G C -2.031 172.401 174.900 -0.779 0.000 1.456 158 G CA -0.297 44.443 45.100 -0.599 0.000 0.804 158 G HN 0.287 nan 8.290 nan 0.000 0.499 159 E N -0.401 119.573 120.200 -0.377 0.000 2.375 159 E HA 0.516 4.863 4.350 -0.005 0.000 0.280 159 E C -1.535 175.012 176.600 -0.088 0.000 0.972 159 E CA -0.728 55.520 56.400 -0.253 0.000 0.782 159 E CB 2.391 32.022 29.700 -0.115 0.000 1.229 159 E HN 0.420 nan 8.360 nan 0.000 0.439 160 I N 2.385 122.902 120.570 -0.088 0.000 2.418 160 I HA 0.326 4.493 4.170 -0.005 0.000 0.287 160 I C -0.450 175.646 176.117 -0.036 0.000 1.008 160 I CA -0.537 60.728 61.300 -0.059 0.000 1.104 160 I CB 1.953 39.897 38.000 -0.094 0.000 1.264 160 I HN 0.232 nan 8.210 nan 0.000 0.438 161 S N 7.731 123.425 115.700 -0.010 0.000 2.521 161 S HA 0.609 5.076 4.470 -0.005 0.000 0.295 161 S C -2.643 171.953 174.600 -0.008 0.000 1.098 161 S CA -1.623 56.581 58.200 0.008 0.000 0.999 161 S CB 1.737 64.966 63.200 0.049 0.000 1.034 161 S HN 0.293 nan 8.310 nan 0.000 0.483 162 P HA 0.179 nan 4.420 nan 0.000 0.268 162 P C -0.912 176.432 177.300 0.074 0.000 1.205 162 P CA -0.248 62.862 63.100 0.017 0.000 0.771 162 P CB 0.372 32.121 31.700 0.082 0.000 0.858 163 L N 5.543 126.839 121.223 0.121 0.000 2.305 163 L HA 0.205 4.542 4.340 -0.005 0.000 0.281 163 L C -1.099 175.824 176.870 0.087 0.000 1.085 163 L CA -1.823 53.091 54.840 0.125 0.000 0.813 163 L CB 0.788 42.988 42.059 0.235 0.000 1.157 163 L HN 0.242 nan 8.230 nan 0.000 0.436 164 P HA -0.162 nan 4.420 nan 0.000 0.218 164 P C 1.410 178.663 177.300 -0.079 0.000 1.148 164 P CA 1.056 64.150 63.100 -0.010 0.000 0.822 164 P CB 0.209 31.895 31.700 -0.022 0.000 0.784 165 S N -1.964 113.625 115.700 -0.186 0.000 2.489 165 S HA -0.012 4.455 4.470 -0.005 0.000 0.228 165 S C 0.462 174.645 174.600 -0.694 0.000 0.995 165 S CA 0.360 58.288 58.200 -0.454 0.000 0.934 165 S CB -0.960 61.867 63.200 -0.622 0.000 0.771 165 S HN 0.050 nan 8.310 nan 0.000 0.522 166 F N 2.640 122.609 119.950 0.033 0.000 2.564 166 F HA 0.495 5.019 4.527 -0.006 0.000 0.368 166 F C -2.926 172.909 175.800 0.058 0.000 1.127 166 F CA -2.467 55.558 58.000 0.041 0.000 1.170 166 F CB 1.151 40.178 39.000 0.044 0.000 1.397 166 F HN -0.047 nan 8.300 nan 0.000 0.493 167 P HA 0.362 nan 4.420 nan 0.000 0.276 167 P C 0.152 177.521 177.300 0.114 0.000 1.230 167 P CA 0.057 63.226 63.100 0.116 0.000 0.776 167 P CB 1.192 32.925 31.700 0.055 0.000 0.888 168 G N 1.988 110.834 108.800 0.076 0.000 3.322 168 G HA2 0.082 4.039 3.960 -0.005 0.000 0.686 168 G HA3 0.082 4.039 3.960 -0.005 0.000 0.686 168 G C -0.934 174.007 174.900 0.068 0.000 1.015 168 G CA -0.798 44.299 45.100 -0.005 0.000 0.826 168 G HN 0.986 nan 8.290 nan 0.000 0.538 169 H N -0.702 118.399 119.070 0.051 0.000 2.990 169 H HA 0.873 5.426 4.556 -0.004 0.000 0.343 169 H C 0.101 175.450 175.328 0.036 0.000 1.270 169 H CA -0.301 55.770 56.048 0.039 0.000 1.118 169 H CB 1.623 31.409 29.762 0.039 0.000 1.861 169 H HN 1.130 nan 8.280 nan 0.000 0.544 170 T N -2.265 112.394 114.554 0.175 0.000 2.927 170 T HA 0.338 4.685 4.350 -0.005 0.000 0.286 170 T C 1.225 176.027 174.700 0.170 0.000 1.040 170 T CA -0.785 61.384 62.100 0.115 0.000 1.010 170 T CB 1.625 70.536 68.868 0.071 0.000 1.177 170 T HN 0.673 nan 8.240 nan 0.000 0.546 171 I N 0.321 120.963 120.570 0.120 0.000 2.361 171 I HA -0.141 4.026 4.170 -0.005 0.000 0.251 171 I C 2.128 178.299 176.117 0.091 0.000 1.133 171 I CA 1.641 63.003 61.300 0.104 0.000 1.413 171 I CB -0.099 37.955 38.000 0.090 0.000 1.073 171 I HN 0.746 nan 8.210 nan 0.000 0.424 172 E N 0.959 121.206 120.200 0.080 0.000 2.077 172 E HA -0.222 4.125 4.350 -0.005 0.000 0.193 172 E C 1.800 178.439 176.600 0.065 0.000 0.989 172 E CA 1.481 57.921 56.400 0.067 0.000 0.800 172 E CB -0.179 29.550 29.700 0.048 0.000 0.746 172 E HN 0.510 nan 8.360 nan 0.000 0.452 173 D N -0.200 120.241 120.400 0.068 0.000 2.104 173 D HA -0.135 4.502 4.640 -0.005 0.000 0.194 173 D C 2.020 178.332 176.300 0.020 0.000 0.994 173 D CA 1.007 55.034 54.000 0.046 0.000 0.830 173 D CB -0.289 40.554 40.800 0.072 0.000 0.959 173 D HN 0.046 nan 8.370 nan 0.000 0.452 174 V N 1.363 121.293 119.914 0.028 0.000 2.261 174 V HA -0.252 3.865 4.120 -0.005 0.000 0.246 174 V C 2.408 178.514 176.094 0.019 0.000 1.047 174 V CA 1.638 63.927 62.300 -0.018 0.000 1.015 174 V CB -0.396 31.416 31.823 -0.019 0.000 0.642 174 V HN 0.174 nan 8.190 nan 0.000 0.446 175 K N 0.099 120.562 120.400 0.104 0.000 2.063 175 K HA -0.198 4.119 4.320 -0.005 0.000 0.208 175 K C 2.087 178.828 176.600 0.236 0.000 1.048 175 K CA 1.695 58.135 56.287 0.255 0.000 0.928 175 K CB -0.372 32.279 32.500 0.253 0.000 0.713 175 K HN 0.437 nan 8.250 nan 0.000 0.442 176 N N 1.006 119.781 118.700 0.125 0.000 2.069 176 N HA -0.171 4.566 4.740 -0.005 0.000 0.191 176 N C 1.775 177.306 175.510 0.035 0.000 1.031 176 N CA 1.550 54.651 53.050 0.085 0.000 0.852 176 N CB -0.458 38.056 38.487 0.045 0.000 1.018 176 N HN 0.204 nan 8.380 nan 0.000 0.423 177 A N 1.295 124.109 122.820 -0.010 0.000 1.902 177 A HA -0.079 4.238 4.320 -0.005 0.000 0.217 177 A C 2.377 179.896 177.584 -0.110 0.000 1.181 177 A CA 0.995 52.999 52.037 -0.055 0.000 0.623 177 A CB -0.735 18.220 19.000 -0.075 0.000 0.818 177 A HN 0.232 nan 8.150 nan 0.000 0.443 178 I N -0.241 120.224 120.570 -0.174 0.000 2.163 178 I HA -0.243 3.924 4.170 -0.005 0.000 0.243 178 I C 2.727 178.588 176.117 -0.426 0.000 1.085 178 I CA 1.186 62.240 61.300 -0.410 0.000 1.347 178 I CB -0.734 36.841 38.000 -0.709 0.000 1.044 178 I HN 0.406 nan 8.210 nan 0.000 0.408 179 G N 0.574 109.269 108.800 -0.175 0.000 2.469 179 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.219 179 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.219 179 G C 1.702 176.605 174.900 0.004 0.000 1.150 179 G CA 1.116 46.258 45.100 0.070 0.000 0.763 179 G HN 0.260 nan 8.290 nan 0.000 0.561 180 V N 0.693 120.595 119.914 -0.019 0.000 2.295 180 V HA -0.136 3.981 4.120 -0.005 0.000 0.246 180 V C 2.674 178.741 176.094 -0.045 0.000 1.049 180 V CA 1.693 63.980 62.300 -0.020 0.000 1.024 180 V CB -0.555 31.258 31.823 -0.017 0.000 0.648 180 V HN 0.361 nan 8.190 nan 0.000 0.447 181 L N -0.074 121.097 121.223 -0.087 0.000 2.017 181 L HA -0.148 4.189 4.340 -0.005 0.000 0.208 181 L C 2.175 178.986 176.870 -0.100 0.000 1.073 181 L CA 1.912 56.693 54.840 -0.099 0.000 0.745 181 L CB -0.514 41.461 42.059 -0.140 0.000 0.894 181 L HN 0.218 nan 8.230 nan 0.000 0.432 182 I N -0.614 119.875 120.570 -0.135 0.000 2.179 182 I HA -0.229 3.938 4.170 -0.005 0.000 0.242 182 I C 2.488 178.586 176.117 -0.031 0.000 1.088 182 I CA 1.308 62.548 61.300 -0.099 0.000 1.357 182 I CB -1.120 36.804 38.000 -0.126 0.000 1.051 182 I HN 0.440 nan 8.210 nan 0.000 0.409 183 G N 0.545 109.339 108.800 -0.010 0.000 2.446 183 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.217 183 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.217 183 G C 1.708 176.609 174.900 0.001 0.000 1.168 183 G CA 0.924 46.030 45.100 0.010 0.000 0.771 183 G HN 0.505 nan 8.290 nan 0.000 0.551 184 G N 0.679 109.473 108.800 -0.009 0.000 2.418 184 G HA2 -0.131 3.826 3.960 -0.005 0.000 0.217 184 G HA3 -0.131 3.826 3.960 -0.005 0.000 0.217 184 G C 1.822 176.719 174.900 -0.005 0.000 1.158 184 G CA 0.802 45.899 45.100 -0.005 0.000 0.771 184 G HN 0.432 nan 8.290 nan 0.000 0.545 185 L N -0.175 121.039 121.223 -0.016 0.000 2.109 185 L HA 0.043 4.380 4.340 -0.005 0.000 0.207 185 L C 2.835 179.702 176.870 -0.005 0.000 1.086 185 L CA 0.946 55.777 54.840 -0.015 0.000 0.760 185 L CB -0.317 41.722 42.059 -0.034 0.000 0.910 185 L HN 0.247 nan 8.230 nan 0.000 0.437 186 E N 0.218 120.417 120.200 -0.002 0.000 2.150 186 E HA -0.164 4.183 4.350 -0.005 0.000 0.193 186 E C 2.274 178.880 176.600 0.010 0.000 0.985 186 E CA 0.896 57.300 56.400 0.008 0.000 0.814 186 E CB -0.105 29.604 29.700 0.015 0.000 0.752 186 E HN 0.469 nan 8.360 nan 0.000 0.466 187 A N 1.653 124.479 122.820 0.010 0.000 2.024 187 A HA -0.157 4.160 4.320 -0.005 0.000 0.220 187 A C 1.532 179.122 177.584 0.010 0.000 1.164 187 A CA 1.158 53.201 52.037 0.011 0.000 0.643 187 A CB -0.158 18.849 19.000 0.010 0.000 0.806 187 A HN 0.111 nan 8.150 nan 0.000 0.451 188 N N 0.334 119.039 118.700 0.010 0.000 2.295 188 N HA 0.094 4.831 4.740 -0.005 0.000 0.221 188 N C -0.749 174.767 175.510 0.011 0.000 1.129 188 N CA 0.373 53.430 53.050 0.011 0.000 0.836 188 N CB 0.275 38.770 38.487 0.012 0.000 1.040 188 N HN 0.303 nan 8.380 nan 0.000 0.494 189 D N -0.055 120.351 120.400 0.010 0.000 2.981 189 D HA -0.153 4.484 4.640 -0.005 0.000 0.223 189 D C -0.527 175.780 176.300 0.011 0.000 1.151 189 D CA 0.746 54.753 54.000 0.011 0.000 0.827 189 D CB -1.445 39.361 40.800 0.011 0.000 1.101 189 D HN 0.345 nan 8.370 nan 0.000 0.426 190 N N 0.112 118.817 118.700 0.009 0.000 2.508 190 N HA 0.324 5.061 4.740 -0.005 0.000 0.285 190 N C 0.053 175.568 175.510 0.008 0.000 1.144 190 N CA 0.107 53.162 53.050 0.007 0.000 0.978 190 N CB 1.064 39.552 38.487 0.002 0.000 1.180 190 N HN -0.110 nan 8.380 nan 0.000 0.484 191 T N 0.653 115.213 114.554 0.010 0.000 2.795 191 T HA 0.402 4.749 4.350 -0.005 0.000 0.282 191 T C 0.016 174.722 174.700 0.010 0.000 0.980 191 T CA -0.529 61.580 62.100 0.013 0.000 1.012 191 T CB 1.058 69.936 68.868 0.016 0.000 0.936 191 T HN 0.082 nan 8.240 nan 0.000 0.457 192 V N 4.537 124.457 119.914 0.010 0.000 2.444 192 V HA 0.520 4.637 4.120 -0.005 0.000 0.294 192 V C 0.102 176.201 176.094 0.008 0.000 1.022 192 V CA -0.966 61.331 62.300 -0.005 0.000 0.850 192 V CB 1.509 33.313 31.823 -0.031 0.000 0.992 192 V HN 0.721 nan 8.190 nan 0.000 0.426 193 R N 2.279 122.783 120.500 0.006 0.000 2.720 193 R HA 0.833 5.170 4.340 -0.005 0.000 0.272 193 R C -0.616 175.683 176.300 -0.002 0.000 0.991 193 R CA -0.659 55.454 56.100 0.021 0.000 1.010 193 R CB 2.311 32.626 30.300 0.026 0.000 1.141 193 R HN 0.685 nan 8.270 nan 0.000 0.494 194 V N -0.772 119.154 119.914 0.020 0.000 2.815 194 V HA 0.607 4.725 4.120 -0.005 0.000 0.314 194 V C 0.132 176.253 176.094 0.047 0.000 1.064 194 V CA -0.836 61.466 62.300 0.003 0.000 0.952 194 V CB 1.929 33.723 31.823 -0.049 0.000 1.020 194 V HN 0.936 nan 8.190 nan 0.000 0.439 195 S N 3.132 118.863 115.700 0.052 0.000 2.576 195 S HA 0.241 4.708 4.470 -0.005 0.000 0.272 195 S C 0.992 175.644 174.600 0.087 0.000 1.352 195 S CA -0.230 58.007 58.200 0.062 0.000 1.021 195 S CB 0.726 63.971 63.200 0.075 0.000 0.887 195 S HN 0.847 nan 8.310 nan 0.000 0.542 196 K N 1.333 121.772 120.400 0.066 0.000 2.059 196 K HA -0.132 4.185 4.320 -0.005 0.000 0.212 196 K C 2.540 179.195 176.600 0.092 0.000 1.050 196 K CA 2.226 58.548 56.287 0.058 0.000 0.927 196 K CB -1.764 30.756 32.500 0.032 0.000 0.714 196 K HN 0.985 nan 8.250 nan 0.000 0.447 197 T N -0.330 114.329 114.554 0.175 0.000 2.777 197 T HA -0.056 4.291 4.350 -0.005 0.000 0.266 197 T C 2.249 177.243 174.700 0.489 0.000 1.040 197 T CA 0.853 63.174 62.100 0.369 0.000 1.141 197 T CB -0.472 68.668 68.868 0.452 0.000 0.868 197 T HN 0.067 nan 8.240 nan 0.000 0.444 198 L N 0.759 122.196 121.223 0.356 0.000 2.046 198 L HA -0.128 4.209 4.340 -0.005 0.000 0.208 198 L C 3.291 180.279 176.870 0.196 0.000 1.077 198 L CA 1.584 56.553 54.840 0.215 0.000 0.747 198 L CB -0.610 41.513 42.059 0.106 0.000 0.896 198 L HN 0.365 nan 8.230 nan 0.000 0.432 199 Q N -0.558 119.344 119.800 0.169 0.000 2.061 199 Q HA -0.275 4.062 4.340 -0.005 0.000 0.204 199 Q C 2.296 178.318 176.000 0.038 0.000 0.984 199 Q CA 1.689 57.572 55.803 0.134 0.000 0.846 199 Q CB -0.235 28.558 28.738 0.092 0.000 0.902 199 Q HN 0.269 nan 8.270 nan 0.000 0.421 200 R N 0.458 120.926 120.500 -0.055 0.000 2.075 200 R HA -0.104 4.233 4.340 -0.005 0.000 0.232 200 R C 1.310 177.423 176.300 -0.312 0.000 1.126 200 R CA 1.594 57.522 56.100 -0.287 0.000 0.963 200 R CB -0.273 29.696 30.300 -0.552 0.000 0.858 200 R HN 0.183 nan 8.270 nan 0.000 0.435 201 F N -1.656 118.374 119.950 0.133 0.000 2.721 201 F HA 0.474 4.998 4.527 -0.005 0.000 0.301 201 F C 1.457 177.287 175.800 0.050 0.000 1.096 201 F CA 0.366 58.444 58.000 0.130 0.000 1.308 201 F CB 0.764 39.933 39.000 0.283 0.000 1.086 201 F HN 0.233 nan 8.300 nan 0.000 0.587 202 A N -2.342 120.582 122.820 0.175 0.000 1.570 202 A HA 0.084 4.401 4.320 -0.005 0.000 0.212 202 A C -0.255 177.448 177.584 0.198 0.000 1.855 202 A CA -0.322 51.794 52.037 0.133 0.000 1.415 202 A CB -0.202 18.812 19.000 0.024 0.000 1.376 202 A HN 0.249 nan 8.150 nan 0.000 0.370 203 W N 1.607 122.893 121.300 -0.023 0.000 2.291 203 W HA 0.470 5.128 4.660 -0.004 0.000 0.312 203 W C -0.018 176.491 176.519 -0.017 0.000 1.061 203 W CA 0.724 58.056 57.345 -0.022 0.000 1.296 203 W CB 0.884 30.330 29.460 -0.024 0.000 1.223 203 W HN 1.019 nan 8.180 nan 0.000 0.421 204 G N 2.912 111.438 108.800 -0.457 0.000 2.931 204 G HA2 -0.076 3.881 3.960 -0.005 0.000 0.675 204 G HA3 -0.076 3.881 3.960 -0.005 0.000 0.675 204 G C -0.799 173.969 174.900 -0.219 0.000 1.339 204 G CA -0.946 43.960 45.100 -0.323 0.000 0.866 204 G HN 0.448 nan 8.290 nan 0.000 0.616 205 S N 0.000 115.572 115.700 -0.213 0.000 2.498 205 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 205 S CA 0.000 58.110 58.200 -0.150 0.000 1.107 205 S CB 0.000 63.115 63.200 -0.142 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517