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 3huh_1_A DATA FIRST_RESID 20 DATA SEQUENCE IIDRIDHLVL TVSDISTTIR FYEEVLGFSA VTFKQNRKAL IFGAQKINLH DATA SEQUENCE QQEMEFEPKA SRPTPGSADL CFITSTPIND VVSEILQAGI SIVEGPVERT DATA SEQUENCE GATGEIMSIY IRDPDGNLIE ISQY 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 20 I HA 0.000 nan 4.170 nan 0.000 0.288 20 I C 0.000 176.108 176.117 -0.015 0.000 1.063 20 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 20 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 21 I N 4.870 125.430 120.570 -0.016 0.000 2.331 21 I HA 0.225 4.396 4.170 0.000 0.000 0.292 21 I C 1.137 177.242 176.117 -0.020 0.000 0.998 21 I CA 0.125 61.413 61.300 -0.020 0.000 1.267 21 I CB 1.292 39.280 38.000 -0.021 0.000 1.386 21 I HN 0.635 nan 8.210 nan 0.000 0.476 22 D N 5.483 125.869 120.400 -0.023 0.000 2.259 22 D HA 0.081 4.721 4.640 0.000 0.000 0.216 22 D C 0.587 176.874 176.300 -0.022 0.000 0.961 22 D CA 0.765 54.752 54.000 -0.022 0.000 0.878 22 D CB 0.775 41.561 40.800 -0.024 0.000 1.009 22 D HN 0.690 nan 8.370 nan 0.000 0.490 23 R N -1.316 119.166 120.500 -0.029 0.000 2.764 23 R HA 0.352 4.692 4.340 0.000 0.000 0.276 23 R C -1.364 174.910 176.300 -0.043 0.000 1.021 23 R CA -0.843 55.240 56.100 -0.028 0.000 0.870 23 R CB 0.195 30.479 30.300 -0.026 0.000 1.293 23 R HN -0.097 nan 8.270 nan 0.000 0.469 24 I N 1.144 121.691 120.570 -0.038 0.000 2.395 24 I HA 0.109 4.279 4.170 0.000 0.000 0.289 24 I C 0.343 176.415 176.117 -0.076 0.000 1.023 24 I CA 0.051 61.315 61.300 -0.060 0.000 1.350 24 I CB 1.542 39.526 38.000 -0.028 0.000 1.409 24 I HN 0.799 nan 8.210 nan 0.000 0.507 25 D N 3.296 123.613 120.400 -0.137 0.000 2.259 25 D HA 0.023 4.663 4.640 0.000 0.000 0.216 25 D C -0.065 176.204 176.300 -0.052 0.000 0.961 25 D CA 0.967 54.900 54.000 -0.112 0.000 0.878 25 D CB 0.425 41.160 40.800 -0.109 0.000 1.009 25 D HN 0.732 nan 8.370 nan 0.000 0.490 26 H N -2.491 116.537 119.070 -0.069 0.000 2.887 26 H HA 0.542 5.098 4.556 0.000 0.000 0.290 26 H C -1.528 173.794 175.328 -0.010 0.000 1.429 26 H CA -1.203 54.811 56.048 -0.056 0.000 1.137 26 H CB 0.504 30.202 29.762 -0.108 0.000 1.824 26 H HN -0.009 nan 8.280 nan 0.000 0.520 27 L N -1.711 119.642 121.223 0.216 0.000 2.568 27 L HA 0.841 5.181 4.340 0.000 0.000 0.257 27 L C -1.685 175.266 176.870 0.135 0.000 1.024 27 L CA -1.201 53.722 54.840 0.137 0.000 0.854 27 L CB 1.597 43.706 42.059 0.083 0.000 1.460 27 L HN 0.564 nan 8.230 nan 0.000 0.409 28 V N 1.973 121.920 119.914 0.055 0.000 2.417 28 V HA 0.553 4.674 4.120 0.000 0.000 0.291 28 V C -0.206 175.867 176.094 -0.035 0.000 1.024 28 V CA -0.382 61.888 62.300 -0.049 0.000 0.861 28 V CB 1.501 33.186 31.823 -0.230 0.000 0.985 28 V HN 0.634 nan 8.190 nan 0.000 0.436 29 L N 3.914 125.128 121.223 -0.015 0.000 2.307 29 L HA 0.529 4.869 4.340 0.000 0.000 0.284 29 L C 0.197 177.089 176.870 0.037 0.000 1.023 29 L CA -0.223 54.635 54.840 0.029 0.000 0.810 29 L CB 1.997 44.089 42.059 0.055 0.000 1.231 29 L HN 0.575 nan 8.230 nan 0.000 0.423 30 T N 3.289 117.878 114.554 0.058 0.000 2.744 30 T HA 0.482 4.832 4.350 0.000 0.000 0.291 30 T C -0.131 174.618 174.700 0.081 0.000 0.957 30 T CA -0.428 61.727 62.100 0.093 0.000 1.002 30 T CB 1.279 70.202 68.868 0.091 0.000 0.919 30 T HN 0.406 nan 8.240 nan 0.000 0.468 31 V N 0.959 120.926 119.914 0.089 0.000 3.001 31 V HA 0.680 4.801 4.120 0.000 0.000 0.314 31 V C 1.118 177.245 176.094 0.055 0.000 1.099 31 V CA -0.597 61.747 62.300 0.074 0.000 0.989 31 V CB 1.713 33.593 31.823 0.094 0.000 1.040 31 V HN 0.762 nan 8.190 nan 0.000 0.434 32 S N 0.445 116.170 115.700 0.041 0.000 2.387 32 S HA -0.002 4.469 4.470 0.000 0.000 0.226 32 S C 0.464 175.082 174.600 0.030 0.000 1.026 32 S CA 1.354 59.571 58.200 0.027 0.000 0.972 32 S CB -0.374 62.836 63.200 0.017 0.000 0.814 32 S HN 1.039 nan 8.310 nan 0.000 0.477 33 D N -0.797 119.628 120.400 0.042 0.000 2.479 33 D HA 0.448 5.088 4.640 0.000 0.000 0.246 33 D C 0.596 176.938 176.300 0.070 0.000 1.336 33 D CA -0.464 53.563 54.000 0.046 0.000 0.967 33 D CB 0.728 41.551 40.800 0.037 0.000 1.275 33 D HN 0.087 nan 8.370 nan 0.000 0.577 34 I N 1.472 122.088 120.570 0.075 0.000 2.208 34 I HA -0.260 3.910 4.170 0.000 0.000 0.245 34 I C 1.977 178.157 176.117 0.105 0.000 1.097 34 I CA 0.912 62.272 61.300 0.099 0.000 1.363 34 I CB -0.089 37.968 38.000 0.095 0.000 1.051 34 I HN 0.387 nan 8.210 nan 0.000 0.413 35 S N 0.158 115.907 115.700 0.082 0.000 2.359 35 S HA -0.197 4.273 4.470 0.000 0.000 0.224 35 S C 2.021 176.678 174.600 0.095 0.000 1.035 35 S CA 2.094 60.342 58.200 0.081 0.000 1.018 35 S CB -0.411 62.824 63.200 0.059 0.000 0.876 35 S HN 0.488 nan 8.310 nan 0.000 0.448 36 T N 1.645 116.252 114.554 0.088 0.000 2.777 36 T HA -0.079 4.271 4.350 0.000 0.000 0.266 36 T C 2.052 176.839 174.700 0.145 0.000 1.040 36 T CA 1.642 63.797 62.100 0.092 0.000 1.141 36 T CB -0.644 68.260 68.868 0.059 0.000 0.868 36 T HN 0.411 nan 8.240 nan 0.000 0.444 37 T N 2.123 116.780 114.554 0.171 0.000 2.708 37 T HA 0.050 4.400 4.350 0.000 0.000 0.266 37 T C 1.983 176.916 174.700 0.388 0.000 1.037 37 T CA 0.839 63.112 62.100 0.288 0.000 1.146 37 T CB -0.387 68.634 68.868 0.255 0.000 0.865 37 T HN 0.306 nan 8.240 nan 0.000 0.435 38 I N 0.604 121.331 120.570 0.261 0.000 2.163 38 I HA -0.204 3.966 4.170 0.000 0.000 0.243 38 I C 2.850 179.090 176.117 0.206 0.000 1.085 38 I CA 1.378 62.821 61.300 0.238 0.000 1.347 38 I CB -0.331 37.766 38.000 0.162 0.000 1.044 38 I HN 0.148 nan 8.210 nan 0.000 0.408 39 R N -0.075 120.521 120.500 0.161 0.000 2.091 39 R HA -0.224 4.116 4.340 0.000 0.000 0.238 39 R C 2.345 178.698 176.300 0.088 0.000 1.136 39 R CA 1.896 58.060 56.100 0.107 0.000 0.959 39 R CB -0.515 29.839 30.300 0.090 0.000 0.856 39 R HN 0.281 nan 8.270 nan 0.000 0.437 40 F N 0.282 120.218 119.950 -0.023 0.000 2.075 40 F HA -0.228 4.299 4.527 0.000 0.000 0.297 40 F C 1.750 177.384 175.800 -0.277 0.000 1.113 40 F CA 1.459 59.362 58.000 -0.161 0.000 1.218 40 F CB -0.482 38.383 39.000 -0.225 0.000 0.984 40 F HN -0.066 nan 8.300 nan 0.000 0.472 41 Y N 0.782 121.022 120.300 -0.100 0.000 2.293 41 Y HA -0.155 4.395 4.550 0.000 0.000 0.291 41 Y C 2.467 178.146 175.900 -0.370 0.000 1.137 41 Y CA 1.770 59.645 58.100 -0.375 0.000 1.202 41 Y CB -0.546 37.858 38.460 -0.094 0.000 0.990 41 Y HN 0.201 nan 8.280 nan 0.000 0.537 42 E N 0.008 120.196 120.200 -0.019 0.000 2.028 42 E HA -0.166 4.185 4.350 0.000 0.000 0.190 42 E C 1.941 178.468 176.600 -0.122 0.000 0.984 42 E CA 1.237 57.630 56.400 -0.012 0.000 0.800 42 E CB -0.111 29.621 29.700 0.052 0.000 0.758 42 E HN 0.600 nan 8.360 nan 0.000 0.448 43 E N 0.460 120.565 120.200 -0.158 0.000 2.106 43 E HA -0.117 4.233 4.350 0.000 0.000 0.192 43 E C 2.187 178.620 176.600 -0.279 0.000 0.984 43 E CA 1.027 57.323 56.400 -0.174 0.000 0.806 43 E CB 0.199 29.823 29.700 -0.125 0.000 0.750 43 E HN 0.067 nan 8.360 nan 0.000 0.458 44 V N 1.055 120.671 119.914 -0.497 0.000 2.341 44 V HA -0.113 4.007 4.120 0.000 0.000 0.240 44 V C 1.969 177.728 176.094 -0.558 0.000 1.035 44 V CA 0.842 62.786 62.300 -0.592 0.000 1.033 44 V CB -0.143 31.068 31.823 -1.019 0.000 0.678 44 V HN 0.238 nan 8.190 nan 0.000 0.464 45 L N 0.648 121.414 121.223 -0.761 0.000 2.492 45 L HA 0.253 4.594 4.340 0.000 0.000 0.223 45 L C 1.853 178.451 176.870 -0.455 0.000 1.132 45 L CA 1.604 55.990 54.840 -0.756 0.000 0.850 45 L CB -1.354 39.855 42.059 -1.416 0.000 0.966 45 L HN 0.697 nan 8.230 nan 0.000 0.454 46 G N -0.497 108.132 108.800 -0.285 0.000 2.143 46 G HA2 -0.292 3.668 3.960 0.000 0.000 0.248 46 G HA3 -0.292 3.668 3.960 0.000 0.000 0.248 46 G C 0.274 175.291 174.900 0.194 0.000 0.991 46 G CA -0.141 44.935 45.100 -0.039 0.000 0.689 46 G HN 0.121 nan 8.290 nan 0.000 0.522 47 F N 1.085 121.019 119.950 -0.028 0.000 2.435 47 F HA 0.634 5.161 4.527 0.000 0.000 0.316 47 F C 1.128 176.962 175.800 0.058 0.000 1.220 47 F CA -1.074 56.955 58.000 0.048 0.000 1.241 47 F CB 1.011 40.059 39.000 0.080 0.000 1.234 47 F HN 0.014 nan 8.300 nan 0.000 0.569 48 S N 0.167 116.025 115.700 0.262 0.000 2.552 48 S HA 0.675 5.145 4.470 0.000 0.000 0.314 48 S C -0.363 174.320 174.600 0.138 0.000 1.099 48 S CA -0.749 57.543 58.200 0.153 0.000 1.070 48 S CB 1.455 64.711 63.200 0.094 0.000 0.998 48 S HN 0.741 nan 8.310 nan 0.000 0.474 49 A N 2.889 125.789 122.820 0.134 0.000 2.388 49 A HA 0.751 5.071 4.320 0.000 0.000 0.257 49 A C 0.239 177.882 177.584 0.099 0.000 1.095 49 A CA -0.479 51.634 52.037 0.126 0.000 0.791 49 A CB 0.097 19.173 19.000 0.127 0.000 1.029 49 A HN 1.134 nan 8.150 nan 0.000 0.489 50 V N -0.768 119.211 119.914 0.110 0.000 3.181 50 V HA 0.892 5.012 4.120 0.000 0.000 0.308 50 V C -0.382 175.797 176.094 0.141 0.000 1.214 50 V CA -0.611 61.752 62.300 0.105 0.000 1.053 50 V CB 1.686 33.563 31.823 0.090 0.000 1.069 50 V HN 0.764 nan 8.190 nan 0.000 0.441 51 T N 3.303 117.928 114.554 0.118 0.000 2.809 51 T HA 0.761 5.111 4.350 0.000 0.000 0.284 51 T C -0.749 174.021 174.700 0.117 0.000 0.992 51 T CA -0.070 62.076 62.100 0.076 0.000 0.957 51 T CB 0.721 69.598 68.868 0.015 0.000 0.942 51 T HN 0.933 nan 8.240 nan 0.000 0.439 52 F N 0.229 120.155 119.950 -0.040 0.000 2.618 52 F HA 0.822 5.349 4.527 0.001 0.000 0.332 52 F C 0.367 176.114 175.800 -0.088 0.000 1.061 52 F CA -1.622 56.340 58.000 -0.063 0.000 0.974 52 F CB 0.825 39.778 39.000 -0.078 0.000 1.310 52 F HN 0.283 nan 8.300 nan 0.000 0.491 53 K N 1.452 121.853 120.400 0.003 0.000 3.077 53 K HA -0.308 4.012 4.320 0.000 0.000 0.264 53 K C 0.570 177.046 176.600 -0.207 0.000 1.008 53 K CA 1.507 57.711 56.287 -0.139 0.000 0.740 53 K CB -1.434 30.901 32.500 -0.275 0.000 1.273 53 K HN 0.941 nan 8.250 nan 0.000 0.477 54 Q N -1.418 118.309 119.800 -0.122 0.000 2.905 54 Q HA -0.406 3.934 4.340 0.000 0.000 0.188 54 Q C -0.080 175.854 176.000 -0.111 0.000 2.676 54 Q CA 2.431 58.177 55.803 -0.095 0.000 0.553 54 Q CB -1.028 27.664 28.738 -0.077 0.000 0.513 54 Q HN 0.665 nan 8.270 nan 0.000 0.638 55 N N -0.850 117.741 118.700 -0.181 0.000 2.142 55 N HA 0.245 4.985 4.740 0.000 0.000 0.233 55 N C -0.818 174.584 175.510 -0.180 0.000 1.335 55 N CA -0.197 52.775 53.050 -0.129 0.000 0.837 55 N CB 0.447 38.903 38.487 -0.052 0.000 1.238 55 N HN 0.198 nan 8.380 nan 0.000 0.501 56 R N 0.317 120.554 120.500 -0.437 0.000 2.486 56 R HA 0.488 4.828 4.340 0.000 0.000 0.286 56 R C -0.731 175.337 176.300 -0.386 0.000 0.999 56 R CA -0.698 55.073 56.100 -0.549 0.000 0.993 56 R CB 1.068 30.608 30.300 -1.266 0.000 1.084 56 R HN -0.083 nan 8.270 nan 0.000 0.487 57 K N 0.798 121.159 120.400 -0.065 0.000 2.164 57 K HA 0.642 4.962 4.320 0.000 0.000 0.258 57 K C -0.919 175.859 176.600 0.296 0.000 0.951 57 K CA -0.385 55.973 56.287 0.119 0.000 0.844 57 K CB 2.217 34.790 32.500 0.122 0.000 1.099 57 K HN 0.721 nan 8.250 nan 0.000 0.435 58 A N 2.182 125.180 122.820 0.297 0.000 2.556 58 A HA 0.752 5.073 4.320 0.000 0.000 0.294 58 A C -1.639 176.032 177.584 0.145 0.000 1.091 58 A CA -0.775 51.401 52.037 0.232 0.000 0.704 58 A CB 1.018 20.122 19.000 0.173 0.000 1.300 58 A HN 0.537 nan 8.150 nan 0.000 0.406 59 L N 2.285 123.575 121.223 0.112 0.000 2.319 59 L HA 0.430 4.770 4.340 0.000 0.000 0.281 59 L C -0.882 176.019 176.870 0.053 0.000 1.005 59 L CA -0.614 54.313 54.840 0.145 0.000 0.828 59 L CB 1.435 43.637 42.059 0.239 0.000 1.227 59 L HN 0.502 nan 8.230 nan 0.000 0.415 60 I N 4.332 124.905 120.570 0.005 0.000 2.428 60 I HA 0.417 4.587 4.170 0.000 0.000 0.289 60 I C -0.256 175.774 176.117 -0.145 0.000 1.019 60 I CA -0.294 60.927 61.300 -0.132 0.000 1.351 60 I CB 0.804 38.750 38.000 -0.089 0.000 1.412 60 I HN 0.394 nan 8.210 nan 0.000 0.513 61 F N 2.432 122.150 119.950 -0.387 0.000 2.635 61 F HA 0.702 5.229 4.527 0.000 0.000 0.314 61 F C 0.352 176.019 175.800 -0.220 0.000 1.119 61 F CA -0.371 57.375 58.000 -0.423 0.000 1.000 61 F CB 0.792 39.164 39.000 -1.046 0.000 1.278 61 F HN 0.784 nan 8.300 nan 0.000 0.446 62 G N 1.674 110.462 108.800 -0.021 0.000 2.634 62 G HA2 0.002 3.963 3.960 0.000 0.000 0.309 62 G HA3 0.002 3.963 3.960 0.000 0.000 0.309 62 G C 0.491 175.289 174.900 -0.171 0.000 1.265 62 G CA 0.988 46.060 45.100 -0.046 0.000 0.998 62 G HN 2.118 nan 8.290 nan 0.000 0.551 63 A N -0.287 122.418 122.820 -0.192 0.000 2.713 63 A HA 0.653 4.974 4.320 0.000 0.000 0.296 63 A C 0.667 178.083 177.584 -0.280 0.000 1.255 63 A CA 0.976 52.897 52.037 -0.192 0.000 0.955 63 A CB 0.200 19.134 19.000 -0.111 0.000 1.149 63 A HN 0.623 nan 8.150 nan 0.000 0.538 64 Q N -0.121 119.363 119.800 -0.526 0.000 2.892 64 Q HA 0.682 5.022 4.340 0.000 0.000 0.307 64 Q C -0.947 174.534 176.000 -0.865 0.000 1.039 64 Q CA -1.019 54.414 55.803 -0.617 0.000 0.792 64 Q CB 2.022 30.382 28.738 -0.631 0.000 1.504 64 Q HN 0.481 nan 8.270 nan 0.000 0.487 65 K N -0.806 119.234 120.400 -0.600 0.000 2.607 65 K HA 0.584 4.905 4.320 0.000 0.000 0.287 65 K C -1.668 174.928 176.600 -0.007 0.000 0.996 65 K CA -0.720 55.340 56.287 -0.378 0.000 0.876 65 K CB 1.132 33.462 32.500 -0.282 0.000 1.496 65 K HN 0.479 nan 8.250 nan 0.000 0.415 66 I N 2.254 122.893 120.570 0.115 0.000 2.382 66 I HA 0.264 4.434 4.170 0.000 0.000 0.286 66 I C -0.826 175.340 176.117 0.082 0.000 1.002 66 I CA -1.085 60.308 61.300 0.155 0.000 1.135 66 I CB 1.666 39.779 38.000 0.189 0.000 1.288 66 I HN 0.530 nan 8.210 nan 0.000 0.448 67 N N 7.089 125.828 118.700 0.065 0.000 2.529 67 N HA 0.507 5.248 4.740 0.000 0.000 0.278 67 N C -0.768 174.809 175.510 0.112 0.000 1.146 67 N CA -0.198 52.925 53.050 0.122 0.000 0.980 67 N CB 1.626 40.180 38.487 0.113 0.000 1.124 67 N HN 0.410 nan 8.380 nan 0.000 0.458 68 L N 2.115 123.458 121.223 0.200 0.000 2.329 68 L HA 0.386 4.726 4.340 0.000 0.000 0.279 68 L C -0.529 176.557 176.870 0.360 0.000 1.014 68 L CA -0.757 54.195 54.840 0.187 0.000 0.814 68 L CB 1.176 43.336 42.059 0.169 0.000 1.257 68 L HN 0.357 nan 8.230 nan 0.000 0.424 69 H N 1.637 120.785 119.070 0.131 0.000 2.529 69 H HA 0.352 4.908 4.556 0.000 0.000 0.348 69 H C -0.821 174.526 175.328 0.032 0.000 1.079 69 H CA -0.628 55.474 56.048 0.090 0.000 1.198 69 H CB 2.026 31.831 29.762 0.072 0.000 1.521 69 H HN 0.491 nan 8.280 nan 0.000 0.514 70 Q N 2.119 121.969 119.800 0.084 0.000 2.230 70 Q HA 0.270 4.610 4.340 0.000 0.000 0.253 70 Q C -0.477 175.514 176.000 -0.014 0.000 0.919 70 Q CA -0.837 54.987 55.803 0.035 0.000 0.908 70 Q CB 1.147 29.892 28.738 0.012 0.000 1.245 70 Q HN 0.592 nan 8.270 nan 0.000 0.437 71 Q N 2.079 121.880 119.800 0.002 0.000 2.349 71 Q HA -0.089 4.251 4.340 0.000 0.000 0.287 71 Q C -0.342 175.628 176.000 -0.050 0.000 1.044 71 Q CA 0.530 56.324 55.803 -0.016 0.000 0.918 71 Q CB 0.496 29.233 28.738 -0.001 0.000 1.242 71 Q HN 0.746 nan 8.270 nan 0.000 0.405 72 E N -0.284 119.877 120.200 -0.066 0.000 4.129 72 E HA -0.227 4.123 4.350 0.000 0.000 0.354 72 E C 0.131 176.649 176.600 -0.136 0.000 0.673 72 E CA 1.778 58.130 56.400 -0.080 0.000 1.347 72 E CB -1.357 28.309 29.700 -0.056 0.000 1.722 72 E HN 0.846 nan 8.360 nan 0.000 0.410 73 M N -1.509 117.968 119.600 -0.204 0.000 4.145 73 M HA 0.383 4.863 4.480 0.000 0.000 0.493 73 M C -0.848 175.068 176.300 -0.640 0.000 1.957 73 M CA -0.279 54.800 55.300 -0.368 0.000 0.584 73 M CB 0.583 32.991 32.600 -0.320 0.000 1.446 73 M HN -0.214 nan 8.290 nan 0.000 0.557 74 E N 1.661 121.576 120.200 -0.475 0.000 2.223 74 E HA 0.411 4.762 4.350 0.000 0.000 0.282 74 E C -1.103 175.094 176.600 -0.672 0.000 1.046 74 E CA -0.350 55.718 56.400 -0.553 0.000 0.857 74 E CB 0.946 30.563 29.700 -0.138 0.000 1.055 74 E HN 0.404 nan 8.360 nan 0.000 0.409 75 F N 2.094 121.620 119.950 -0.708 0.000 2.450 75 F HA 0.082 4.609 4.527 0.000 0.000 0.339 75 F C 1.326 177.073 175.800 -0.088 0.000 1.146 75 F CA -0.122 57.677 58.000 -0.336 0.000 1.267 75 F CB 0.611 39.436 39.000 -0.293 0.000 1.178 75 F HN 0.278 nan 8.300 nan 0.000 0.585 76 E N 2.624 122.931 120.200 0.178 0.000 2.202 76 E HA 0.337 4.688 4.350 0.000 0.000 0.272 76 E C -2.012 174.678 176.600 0.151 0.000 0.951 76 E CA -1.697 54.788 56.400 0.142 0.000 0.813 76 E CB 0.851 30.602 29.700 0.085 0.000 1.151 76 E HN 0.402 nan 8.360 nan 0.000 0.398 77 P HA 0.239 nan 4.420 nan 0.000 0.276 77 P C -0.710 176.688 177.300 0.162 0.000 1.252 77 P CA -0.284 62.886 63.100 0.118 0.000 0.802 77 P CB 1.168 32.921 31.700 0.090 0.000 1.035 78 K N -1.000 119.483 120.400 0.138 0.000 2.367 78 K HA 0.736 5.057 4.320 0.000 0.000 0.272 78 K C -0.648 176.013 176.600 0.101 0.000 1.046 78 K CA -1.177 55.206 56.287 0.160 0.000 0.895 78 K CB 0.797 33.421 32.500 0.206 0.000 1.512 78 K HN 0.390 nan 8.250 nan 0.000 0.433 79 A N 0.748 123.622 122.820 0.090 0.000 2.507 79 A HA 0.123 4.444 4.320 0.000 0.000 0.235 79 A C 0.925 178.540 177.584 0.053 0.000 1.070 79 A CA 0.149 52.222 52.037 0.060 0.000 0.768 79 A CB 0.060 19.091 19.000 0.051 0.000 1.011 79 A HN 0.705 nan 8.150 nan 0.000 0.502 80 S N 0.362 116.086 115.700 0.040 0.000 2.399 80 S HA -0.058 4.413 4.470 0.000 0.000 0.231 80 S C 0.930 175.548 174.600 0.030 0.000 1.022 80 S CA 1.405 59.624 58.200 0.033 0.000 0.983 80 S CB -0.178 63.037 63.200 0.025 0.000 0.803 80 S HN 0.627 nan 8.310 nan 0.000 0.480 81 R N 1.050 121.569 120.500 0.031 0.000 2.629 81 R HA 0.274 4.614 4.340 0.000 0.000 0.277 81 R C -3.138 173.182 176.300 0.033 0.000 1.637 81 R CA -1.457 54.660 56.100 0.028 0.000 1.663 81 R CB 1.121 31.434 30.300 0.021 0.000 1.228 81 R HN 0.105 nan 8.270 nan 0.000 0.632 82 P HA -0.009 nan 4.420 nan 0.000 0.262 82 P C -0.788 176.536 177.300 0.040 0.000 1.199 82 P CA 0.532 63.663 63.100 0.052 0.000 0.763 82 P CB 0.873 32.614 31.700 0.068 0.000 0.790 83 T N 5.081 119.659 114.554 0.039 0.000 3.031 83 T HA 0.362 4.712 4.350 0.000 0.000 0.305 83 T C -2.719 172.002 174.700 0.035 0.000 0.985 83 T CA -1.496 60.623 62.100 0.032 0.000 1.008 83 T CB 1.377 70.260 68.868 0.025 0.000 1.005 83 T HN 0.069 nan 8.240 nan 0.000 0.444 84 P HA 0.352 nan 4.420 nan 0.000 0.271 84 P C 1.037 178.353 177.300 0.028 0.000 1.216 84 P CA 0.776 63.897 63.100 0.035 0.000 0.771 84 P CB 0.479 32.196 31.700 0.029 0.000 0.864 85 G N 2.203 111.022 108.800 0.033 0.000 2.143 85 G HA2 -0.276 3.684 3.960 0.000 0.000 0.249 85 G HA3 -0.276 3.684 3.960 0.000 0.000 0.249 85 G C 0.845 175.762 174.900 0.028 0.000 0.981 85 G CA 0.502 45.617 45.100 0.025 0.000 0.665 85 G HN 0.609 nan 8.290 nan 0.000 0.528 86 S N -1.129 114.592 115.700 0.035 0.000 2.556 86 S HA 0.699 5.169 4.470 0.000 0.000 0.216 86 S C 1.179 175.802 174.600 0.039 0.000 0.970 86 S CA 1.099 59.318 58.200 0.032 0.000 0.912 86 S CB 0.631 63.848 63.200 0.029 0.000 0.790 86 S HN 1.816 nan 8.310 nan 0.000 0.504 87 A N 1.424 124.276 122.820 0.054 0.000 2.316 87 A HA 0.608 4.928 4.320 0.000 0.000 0.284 87 A C -0.389 177.234 177.584 0.066 0.000 1.115 87 A CA -0.437 51.638 52.037 0.062 0.000 0.812 87 A CB 0.518 19.572 19.000 0.090 0.000 1.064 87 A HN 0.290 nan 8.150 nan 0.000 0.489 88 D N 2.101 122.532 120.400 0.052 0.000 2.336 88 D HA 0.477 5.118 4.640 0.000 0.000 0.248 88 D C -1.294 175.015 176.300 0.015 0.000 1.326 88 D CA -0.024 54.008 54.000 0.054 0.000 0.973 88 D CB 0.402 41.229 40.800 0.046 0.000 1.255 88 D HN 0.427 nan 8.370 nan 0.000 0.558 89 L N 1.628 122.846 121.223 -0.007 0.000 2.354 89 L HA 0.616 4.956 4.340 0.000 0.000 0.269 89 L C -0.210 176.498 176.870 -0.271 0.000 1.005 89 L CA -1.118 53.616 54.840 -0.175 0.000 0.819 89 L CB 2.374 44.277 42.059 -0.261 0.000 1.311 89 L HN 0.332 nan 8.230 nan 0.000 0.423 90 C N 2.504 121.572 119.300 -0.386 0.000 2.345 90 C HA 0.720 5.181 4.460 0.000 0.000 0.323 90 C C -0.671 174.058 174.990 -0.434 0.000 1.276 90 C CA -0.532 58.302 59.018 -0.307 0.000 1.543 90 C CB -0.068 27.570 27.740 -0.170 0.000 2.211 90 C HN 0.577 nan 8.230 nan 0.000 0.493 91 F N 6.381 126.331 119.950 0.000 0.000 2.469 91 F HA 0.614 5.141 4.527 0.000 0.000 0.332 91 F C 0.383 176.198 175.800 0.024 0.000 1.103 91 F CA -0.982 57.035 58.000 0.027 0.000 0.979 91 F CB 1.085 40.096 39.000 0.019 0.000 1.137 91 F HN 0.295 nan 8.300 nan 0.000 0.463 92 I N 1.968 122.690 120.570 0.253 0.000 2.365 92 I HA 0.246 4.416 4.170 0.000 0.000 0.291 92 I C 0.384 176.609 176.117 0.181 0.000 1.004 92 I CA -0.091 61.322 61.300 0.188 0.000 1.311 92 I CB 1.241 39.383 38.000 0.237 0.000 1.401 92 I HN 0.510 nan 8.210 nan 0.000 0.491 93 T N 3.092 117.721 114.554 0.124 0.000 2.912 93 T HA 0.362 4.712 4.350 0.000 0.000 0.288 93 T C 0.819 175.572 174.700 0.088 0.000 1.030 93 T CA -0.423 61.734 62.100 0.096 0.000 1.020 93 T CB 1.086 69.985 68.868 0.052 0.000 1.056 93 T HN 0.695 nan 8.240 nan 0.000 0.480 94 S N 1.590 117.335 115.700 0.075 0.000 2.540 94 S HA 0.202 4.673 4.470 0.000 0.000 0.218 94 S C 0.679 175.305 174.600 0.044 0.000 0.977 94 S CA -0.421 57.818 58.200 0.064 0.000 0.918 94 S CB -0.053 63.182 63.200 0.059 0.000 0.806 94 S HN 0.660 nan 8.310 nan 0.000 0.496 95 T N 4.990 119.565 114.554 0.035 0.000 2.869 95 T HA 0.379 4.729 4.350 0.000 0.000 0.295 95 T C -2.769 171.941 174.700 0.016 0.000 0.987 95 T CA -1.122 60.989 62.100 0.019 0.000 1.109 95 T CB 0.847 69.720 68.868 0.007 0.000 0.932 95 T HN 0.080 nan 8.240 nan 0.000 0.518 96 P HA 0.048 nan 4.420 nan 0.000 0.261 96 P C 0.862 178.163 177.300 0.002 0.000 1.183 96 P CA -0.161 62.944 63.100 0.010 0.000 0.761 96 P CB 0.303 32.007 31.700 0.007 0.000 0.785 97 I N 4.130 124.701 120.570 0.001 0.000 2.315 97 I HA -0.294 3.876 4.170 0.000 0.000 0.251 97 I C 1.497 177.608 176.117 -0.010 0.000 1.125 97 I CA 1.809 63.104 61.300 -0.009 0.000 1.392 97 I CB -0.442 37.548 38.000 -0.016 0.000 1.065 97 I HN 0.296 nan 8.210 nan 0.000 0.424 98 N N 0.572 119.269 118.700 -0.005 0.000 2.244 98 N HA -0.137 4.603 4.740 0.000 0.000 0.183 98 N C 1.446 176.951 175.510 -0.008 0.000 1.016 98 N CA 1.238 54.285 53.050 -0.005 0.000 0.866 98 N CB -0.406 38.080 38.487 -0.002 0.000 0.980 98 N HN 0.404 nan 8.380 nan 0.000 0.430 99 D N 0.048 120.443 120.400 -0.008 0.000 2.149 99 D HA -0.037 4.603 4.640 0.000 0.000 0.201 99 D C 1.986 178.275 176.300 -0.018 0.000 0.972 99 D CA 0.425 54.419 54.000 -0.011 0.000 0.835 99 D CB -0.072 40.723 40.800 -0.008 0.000 0.966 99 D HN 0.013 nan 8.370 nan 0.000 0.476 100 V N 0.707 120.609 119.914 -0.020 0.000 2.358 100 V HA -0.192 3.928 4.120 0.000 0.000 0.246 100 V C 2.678 178.753 176.094 -0.032 0.000 1.047 100 V CA 0.909 63.190 62.300 -0.032 0.000 1.035 100 V CB -0.441 31.363 31.823 -0.032 0.000 0.658 100 V HN 0.046 nan 8.190 nan 0.000 0.452 101 V N -0.146 119.756 119.914 -0.021 0.000 2.282 101 V HA -0.303 3.817 4.120 0.000 0.000 0.249 101 V C 2.716 178.800 176.094 -0.016 0.000 1.057 101 V CA 2.560 64.852 62.300 -0.014 0.000 1.032 101 V CB -0.762 31.058 31.823 -0.006 0.000 0.645 101 V HN 0.640 nan 8.190 nan 0.000 0.447 102 S N -0.962 114.729 115.700 -0.016 0.000 2.368 102 S HA -0.283 4.187 4.470 0.000 0.000 0.225 102 S C 2.077 176.662 174.600 -0.024 0.000 1.030 102 S CA 2.117 60.308 58.200 -0.016 0.000 0.999 102 S CB -0.314 62.878 63.200 -0.013 0.000 0.844 102 S HN 0.712 nan 8.310 nan 0.000 0.459 103 E N 0.136 120.317 120.200 -0.032 0.000 2.085 103 E HA -0.130 4.220 4.350 0.000 0.000 0.194 103 E C 2.006 178.574 176.600 -0.053 0.000 0.994 103 E CA 1.514 57.886 56.400 -0.046 0.000 0.801 103 E CB -0.229 29.437 29.700 -0.057 0.000 0.743 103 E HN 0.643 nan 8.360 nan 0.000 0.453 104 I N 0.682 121.222 120.570 -0.051 0.000 2.179 104 I HA -0.300 3.870 4.170 0.000 0.000 0.242 104 I C 2.344 178.445 176.117 -0.026 0.000 1.088 104 I CA 0.914 62.186 61.300 -0.047 0.000 1.357 104 I CB -0.181 37.800 38.000 -0.032 0.000 1.051 104 I HN 0.208 nan 8.210 nan 0.000 0.409 105 L N -0.109 121.103 121.223 -0.018 0.000 2.093 105 L HA -0.227 4.114 4.340 0.000 0.000 0.208 105 L C 2.562 179.423 176.870 -0.013 0.000 1.085 105 L CA 1.354 56.188 54.840 -0.010 0.000 0.755 105 L CB -0.598 41.458 42.059 -0.007 0.000 0.904 105 L HN 0.302 nan 8.230 nan 0.000 0.435 106 Q N -0.262 119.527 119.800 -0.020 0.000 2.224 106 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 106 Q C 2.063 178.049 176.000 -0.024 0.000 0.970 106 Q CA 1.249 57.039 55.803 -0.020 0.000 0.865 106 Q CB -0.117 28.607 28.738 -0.023 0.000 0.922 106 Q HN 0.539 nan 8.270 nan 0.000 0.445 107 A N -0.044 122.757 122.820 -0.032 0.000 2.251 107 A HA 0.298 4.618 4.320 0.000 0.000 0.209 107 A C 1.386 178.960 177.584 -0.016 0.000 1.187 107 A CA 0.638 52.654 52.037 -0.036 0.000 0.823 107 A CB -0.283 18.677 19.000 -0.067 0.000 0.846 107 A HN 0.417 nan 8.150 nan 0.000 0.486 108 G N -0.578 108.217 108.800 -0.008 0.000 2.160 108 G HA2 -0.237 3.723 3.960 0.000 0.000 0.251 108 G HA3 -0.237 3.723 3.960 0.000 0.000 0.251 108 G C 0.019 174.926 174.900 0.013 0.000 1.008 108 G CA 0.447 45.548 45.100 0.002 0.000 0.724 108 G HN 0.511 nan 8.290 nan 0.000 0.514 109 I N 1.297 121.876 120.570 0.015 0.000 2.353 109 I HA 0.341 4.511 4.170 0.000 0.000 0.293 109 I C 0.711 176.844 176.117 0.027 0.000 0.992 109 I CA -0.590 60.732 61.300 0.037 0.000 1.268 109 I CB 1.660 39.694 38.000 0.056 0.000 1.387 109 I HN 0.065 nan 8.210 nan 0.000 0.478 110 S N 6.506 122.222 115.700 0.027 0.000 2.548 110 S HA 0.404 4.874 4.470 0.000 0.000 0.277 110 S C 0.017 174.637 174.600 0.033 0.000 1.315 110 S CA -0.445 57.768 58.200 0.021 0.000 1.050 110 S CB 0.519 63.727 63.200 0.012 0.000 0.918 110 S HN 0.334 nan 8.310 nan 0.000 0.497 111 I N 3.747 124.336 120.570 0.032 0.000 2.322 111 I HA 0.080 4.250 4.170 0.000 0.000 0.292 111 I C 1.181 177.327 176.117 0.049 0.000 1.060 111 I CA -0.315 61.014 61.300 0.048 0.000 1.309 111 I CB 0.981 39.006 38.000 0.042 0.000 1.415 111 I HN 0.472 nan 8.210 nan 0.000 0.492 112 V N 5.059 125.014 119.914 0.068 0.000 2.295 112 V HA -0.139 3.981 4.120 0.000 0.000 0.246 112 V C 0.835 176.939 176.094 0.017 0.000 1.049 112 V CA 1.617 63.938 62.300 0.034 0.000 1.024 112 V CB -0.465 31.378 31.823 0.034 0.000 0.648 112 V HN 0.865 nan 8.190 nan 0.000 0.447 113 E N -2.526 117.722 120.200 0.079 0.000 2.401 113 E HA 0.489 4.839 4.350 0.000 0.000 0.280 113 E C -0.490 176.228 176.600 0.196 0.000 1.039 113 E CA 0.138 56.581 56.400 0.072 0.000 0.814 113 E CB 1.890 31.547 29.700 -0.072 0.000 1.275 113 E HN 0.414 nan 8.360 nan 0.000 0.448 114 G N 1.999 110.878 108.800 0.133 0.000 2.525 114 G HA2 -0.049 3.911 3.960 0.000 0.000 0.685 114 G HA3 -0.049 3.911 3.960 0.000 0.000 0.685 114 G C -2.776 172.162 174.900 0.063 0.000 1.290 114 G CA -0.515 44.658 45.100 0.122 0.000 0.915 114 G HN 0.478 nan 8.290 nan 0.000 0.548 115 P HA 0.537 nan 4.420 nan 0.000 0.271 115 P C -0.462 176.863 177.300 0.042 0.000 1.216 115 P CA -0.039 63.081 63.100 0.033 0.000 0.771 115 P CB 1.464 33.170 31.700 0.010 0.000 0.864 116 V N 2.502 122.449 119.914 0.054 0.000 2.971 116 V HA 0.222 4.342 4.120 0.000 0.000 0.309 116 V C 0.141 176.256 176.094 0.035 0.000 1.130 116 V CA -0.896 61.438 62.300 0.056 0.000 0.964 116 V CB 2.165 34.044 31.823 0.095 0.000 1.029 116 V HN 0.489 nan 8.190 nan 0.000 0.427 117 E N 3.755 123.967 120.200 0.020 0.000 2.344 117 E HA 0.432 4.783 4.350 0.000 0.000 0.270 117 E C -0.593 176.012 176.600 0.009 0.000 1.021 117 E CA -0.319 56.082 56.400 0.002 0.000 0.887 117 E CB 0.775 30.476 29.700 0.002 0.000 0.997 117 E HN 0.314 nan 8.360 nan 0.000 0.429 118 R N 0.593 121.082 120.500 -0.018 0.000 2.885 118 R HA 0.398 4.738 4.340 0.000 0.000 0.260 118 R C -0.641 175.636 176.300 -0.038 0.000 1.107 118 R CA -0.813 55.281 56.100 -0.009 0.000 0.978 118 R CB 1.181 31.479 30.300 -0.003 0.000 1.227 118 R HN 0.641 nan 8.270 nan 0.000 0.473 119 T N -1.360 113.180 114.554 -0.022 0.000 2.743 119 T HA 0.606 4.956 4.350 0.000 0.000 0.292 119 T C 0.571 175.249 174.700 -0.037 0.000 0.972 119 T CA -0.671 61.418 62.100 -0.019 0.000 0.967 119 T CB 1.402 70.274 68.868 0.007 0.000 0.926 119 T HN 0.578 nan 8.240 nan 0.000 0.459 120 G N 1.266 110.028 108.800 -0.064 0.000 2.557 120 G HA2 0.533 4.493 3.960 0.000 0.000 0.292 120 G HA3 0.533 4.493 3.960 0.000 0.000 0.292 120 G C 1.113 176.073 174.900 0.099 0.000 1.237 120 G CA -0.603 44.464 45.100 -0.055 0.000 0.978 120 G HN 0.975 nan 8.290 nan 0.000 0.498 121 A N -0.809 122.106 122.820 0.159 0.000 1.940 121 A HA 0.017 4.337 4.320 0.000 0.000 0.219 121 A C 2.098 179.765 177.584 0.139 0.000 1.176 121 A CA 2.552 54.666 52.037 0.129 0.000 0.631 121 A CB -0.541 18.526 19.000 0.113 0.000 0.814 121 A HN 1.191 nan 8.150 nan 0.000 0.446 122 T N -4.804 109.889 114.554 0.232 0.000 3.252 122 T HA 0.542 4.892 4.350 0.000 0.000 0.286 122 T C 0.369 175.192 174.700 0.204 0.000 1.013 122 T CA 0.658 62.833 62.100 0.126 0.000 0.914 122 T CB 0.146 68.991 68.868 -0.039 0.000 1.131 122 T HN 1.600 nan 8.240 nan 0.000 0.529 123 G N 0.564 109.560 108.800 0.328 0.000 2.356 123 G HA2 0.287 4.247 3.960 0.000 0.000 0.288 123 G HA3 0.287 4.247 3.960 0.000 0.000 0.288 123 G C -1.907 173.104 174.900 0.186 0.000 1.302 123 G CA -0.945 44.321 45.100 0.277 0.000 0.887 123 G HN 0.365 nan 8.290 nan 0.000 0.521 124 E N -0.305 119.961 120.200 0.110 0.000 2.354 124 E HA 0.554 4.904 4.350 0.000 0.000 0.269 124 E C 0.260 176.784 176.600 -0.127 0.000 1.036 124 E CA -0.530 55.867 56.400 -0.004 0.000 0.876 124 E CB 0.635 30.346 29.700 0.017 0.000 1.009 124 E HN 0.670 nan 8.360 nan 0.000 0.416 125 I N 0.294 120.735 120.570 -0.214 0.000 2.934 125 I HA 0.500 4.670 4.170 0.000 0.000 0.306 125 I C -1.140 174.883 176.117 -0.158 0.000 1.110 125 I CA -1.408 59.710 61.300 -0.304 0.000 1.019 125 I CB 1.938 39.631 38.000 -0.511 0.000 1.227 125 I HN 0.465 nan 8.210 nan 0.000 0.434 126 M N 3.391 122.914 119.600 -0.129 0.000 2.149 126 M HA 0.506 4.987 4.480 0.000 0.000 0.342 126 M C -1.128 175.108 176.300 -0.107 0.000 1.068 126 M CA 0.188 55.441 55.300 -0.079 0.000 0.991 126 M CB 1.211 33.785 32.600 -0.044 0.000 1.596 126 M HN 0.681 nan 8.290 nan 0.000 0.439 127 S N 4.533 120.167 115.700 -0.110 0.000 2.532 127 S HA 0.811 5.281 4.470 0.000 0.000 0.301 127 S C -1.242 173.258 174.600 -0.167 0.000 1.083 127 S CA -0.670 57.406 58.200 -0.206 0.000 1.025 127 S CB 1.603 64.585 63.200 -0.363 0.000 1.056 127 S HN 0.718 nan 8.310 nan 0.000 0.494 128 I N 2.141 122.578 120.570 -0.222 0.000 2.545 128 I HA 0.530 4.700 4.170 0.000 0.000 0.292 128 I C -1.928 174.090 176.117 -0.165 0.000 1.040 128 I CA -0.809 60.441 61.300 -0.084 0.000 1.068 128 I CB 1.054 39.032 38.000 -0.036 0.000 1.251 128 I HN 0.614 nan 8.210 nan 0.000 0.424 129 Y N 7.108 127.416 120.300 0.012 0.000 2.393 129 Y HA 0.725 5.275 4.550 0.000 0.000 0.341 129 Y C 0.180 176.094 175.900 0.024 0.000 0.988 129 Y CA -0.672 57.441 58.100 0.021 0.000 1.078 129 Y CB 1.478 39.946 38.460 0.012 0.000 1.203 129 Y HN 0.497 nan 8.280 nan 0.000 0.453 130 I N -0.993 119.691 120.570 0.190 0.000 3.343 130 I HA 0.771 4.942 4.170 0.000 0.000 0.315 130 I C -1.262 174.921 176.117 0.109 0.000 1.153 130 I CA -1.588 59.791 61.300 0.131 0.000 0.952 130 I CB 2.793 40.869 38.000 0.127 0.000 1.287 130 I HN 0.429 nan 8.210 nan 0.000 0.472 131 R N 1.151 121.672 120.500 0.034 0.000 2.750 131 R HA 0.384 4.724 4.340 0.000 0.000 0.281 131 R C -1.395 174.719 176.300 -0.311 0.000 0.972 131 R CA -0.796 55.267 56.100 -0.061 0.000 0.912 131 R CB 1.961 32.224 30.300 -0.063 0.000 1.187 131 R HN 0.809 nan 8.270 nan 0.000 0.464 132 D N 2.014 122.155 120.400 -0.432 0.000 2.451 132 D HA 0.163 4.803 4.640 0.000 0.000 0.259 132 D C -1.761 174.145 176.300 -0.656 0.000 1.201 132 D CA -1.937 51.433 54.000 -1.051 0.000 1.028 132 D CB 0.185 40.621 40.800 -0.606 0.000 1.095 132 D HN 0.086 nan 8.370 nan 0.000 0.539 133 P HA -0.093 nan 4.420 nan 0.000 0.218 133 P C 0.339 177.554 177.300 -0.143 0.000 1.146 133 P CA 1.254 64.185 63.100 -0.282 0.000 0.813 133 P CB 0.146 31.745 31.700 -0.168 0.000 0.778 134 D N -2.622 117.716 120.400 -0.104 0.000 2.349 134 D HA 0.121 4.761 4.640 0.000 0.000 0.214 134 D C 1.354 177.630 176.300 -0.039 0.000 1.063 134 D CA 0.817 54.793 54.000 -0.040 0.000 0.847 134 D CB 0.368 41.173 40.800 0.008 0.000 0.933 134 D HN 0.164 nan 8.370 nan 0.000 0.513 135 G N 1.689 110.446 108.800 -0.070 0.000 2.176 135 G HA2 -0.242 3.719 3.960 0.000 0.000 0.232 135 G HA3 -0.242 3.719 3.960 0.000 0.000 0.232 135 G C 0.073 174.965 174.900 -0.015 0.000 0.986 135 G CA -0.456 44.617 45.100 -0.046 0.000 0.643 135 G HN 0.280 nan 8.290 nan 0.000 0.522 136 N N 0.026 118.729 118.700 0.005 0.000 2.454 136 N HA 0.401 5.141 4.740 0.000 0.000 0.254 136 N C -0.002 175.547 175.510 0.066 0.000 1.228 136 N CA -0.257 52.827 53.050 0.057 0.000 0.900 136 N CB 0.916 39.474 38.487 0.119 0.000 1.089 136 N HN 0.271 nan 8.380 nan 0.000 0.449 137 L N 3.861 125.138 121.223 0.089 0.000 2.290 137 L HA 0.356 4.696 4.340 0.000 0.000 0.284 137 L C -1.083 175.889 176.870 0.170 0.000 1.078 137 L CA -0.088 54.826 54.840 0.123 0.000 0.815 137 L CB 0.360 42.492 42.059 0.122 0.000 1.162 137 L HN 0.455 nan 8.230 nan 0.000 0.435 138 I N 5.078 125.765 120.570 0.195 0.000 2.382 138 I HA 0.336 4.507 4.170 0.000 0.000 0.286 138 I C -0.069 176.129 176.117 0.134 0.000 1.002 138 I CA -0.325 61.108 61.300 0.222 0.000 1.135 138 I CB 1.354 39.525 38.000 0.285 0.000 1.288 138 I HN 0.665 nan 8.210 nan 0.000 0.448 139 E N 7.334 127.546 120.200 0.021 0.000 2.109 139 E HA 0.492 4.843 4.350 0.000 0.000 0.278 139 E C -1.101 175.426 176.600 -0.122 0.000 0.954 139 E CA -0.506 55.732 56.400 -0.270 0.000 0.779 139 E CB 1.143 30.605 29.700 -0.396 0.000 1.093 139 E HN 0.488 nan 8.360 nan 0.000 0.401 140 I N 3.624 124.118 120.570 -0.128 0.000 2.339 140 I HA 0.255 4.425 4.170 0.000 0.000 0.290 140 I C -0.411 175.647 176.117 -0.098 0.000 0.994 140 I CA -0.345 60.939 61.300 -0.028 0.000 1.191 140 I CB 1.671 39.660 38.000 -0.018 0.000 1.343 140 I HN 0.386 nan 8.210 nan 0.000 0.458 141 S N 5.329 120.990 115.700 -0.065 0.000 2.570 141 S HA 0.504 4.974 4.470 0.000 0.000 0.286 141 S C -0.970 173.594 174.600 -0.060 0.000 1.099 141 S CA -0.809 57.326 58.200 -0.108 0.000 0.913 141 S CB 2.368 65.455 63.200 -0.188 0.000 1.085 141 S HN 0.627 nan 8.310 nan 0.000 0.480 142 Q N 0.972 120.728 119.800 -0.074 0.000 2.340 142 Q HA 0.498 4.838 4.340 0.000 0.000 0.268 142 Q C -1.576 174.397 176.000 -0.046 0.000 1.031 142 Q CA -0.589 55.210 55.803 -0.007 0.000 0.804 142 Q CB 1.102 29.849 28.738 0.015 0.000 1.286 142 Q HN 0.709 nan 8.270 nan 0.000 0.448 143 Y N 0.000 120.306 120.300 0.010 0.000 2.660 143 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 143 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 143 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 143 Y HN 0.000 nan 8.280 nan 0.000 0.758