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 1z1y_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVTVDTIcXN GQLVQMSNHF XcMcNEGLVH LSENTcEEXN EcXXETLGXA DATA SEQUENCE cGEFGQcIEN PDPAQVNMYX cGcIEGYTLX EDTcVLDVcQ YXNcGESGEc DATA SEQUENCE IVEYLSEIQS AGcScAIGXV PNPEDEXXcT XTGETAcQLX cNTDNEVcXN DATA SEQUENCE VEGVYXcQcM EGFTFDXEXN VcLGP 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.663 177.584 0.131 0.000 1.274 1 A CA 0.000 52.135 52.037 0.164 0.000 0.836 1 A CB 0.000 19.074 19.000 0.124 0.000 0.831 2 V N 2.232 122.250 119.914 0.173 0.000 2.509 2 V HA 0.770 4.888 4.120 -0.003 0.000 0.284 2 V C 0.820 176.985 176.094 0.119 0.000 1.047 2 V CA 0.538 62.926 62.300 0.147 0.000 0.952 2 V CB 1.393 33.338 31.823 0.203 0.000 0.988 2 V HN 1.381 nan 8.190 nan 0.000 0.469 3 T N 0.474 115.013 114.554 -0.025 0.000 2.864 3 T HA 0.362 4.710 4.350 -0.003 0.000 0.289 3 T C 0.872 175.240 174.700 -0.553 0.000 1.082 3 T CA 0.016 61.997 62.100 -0.198 0.000 1.009 3 T CB 1.548 70.333 68.868 -0.138 0.000 1.234 3 T HN 0.263 nan 8.240 nan 0.000 0.526 4 V N 0.595 119.933 119.914 -0.959 0.000 2.527 4 V HA -0.145 3.973 4.120 -0.003 0.000 0.255 4 V C 1.169 177.028 176.094 -0.391 0.000 1.081 4 V CA 2.500 64.261 62.300 -0.899 0.000 1.092 4 V CB -0.817 30.636 31.823 -0.616 0.000 0.673 4 V HN 0.884 nan 8.190 nan 0.000 0.470 5 D N -0.779 119.467 120.400 -0.257 0.000 2.349 5 D HA 0.116 4.754 4.640 -0.003 0.000 0.214 5 D C 0.824 177.065 176.300 -0.099 0.000 1.063 5 D CA 0.236 54.151 54.000 -0.141 0.000 0.847 5 D CB 0.213 40.952 40.800 -0.101 0.000 0.933 5 D HN 0.429 nan 8.370 nan 0.000 0.513 6 T N 1.249 115.739 114.554 -0.108 0.000 2.901 6 T HA 0.247 4.595 4.350 -0.003 0.000 0.301 6 T C 0.844 175.530 174.700 -0.023 0.000 1.012 6 T CA -0.039 62.035 62.100 -0.044 0.000 1.135 6 T CB 1.210 70.069 68.868 -0.015 0.000 0.936 6 T HN -0.050 nan 8.240 nan 0.000 0.539 7 I N 2.975 123.543 120.570 -0.003 0.000 2.315 7 I HA 0.246 4.414 4.170 -0.003 0.000 0.291 7 I C 0.473 176.604 176.117 0.024 0.000 1.006 7 I CA -0.613 60.691 61.300 0.008 0.000 1.265 7 I CB 0.589 38.593 38.000 0.006 0.000 1.387 7 I HN 0.656 nan 8.210 nan 0.000 0.475 11 G N 0.328 109.109 108.800 -0.031 0.000 2.548 11 G HA2 0.517 4.475 3.960 -0.003 0.000 0.301 11 G HA3 0.517 4.475 3.960 -0.003 0.000 0.301 11 G C -2.246 172.653 174.900 -0.002 0.000 1.349 11 G CA -0.439 44.640 45.100 -0.035 0.000 0.792 11 G HN 0.062 nan 8.290 nan 0.000 0.481 12 Q N -0.514 119.291 119.800 0.009 0.000 2.331 12 Q HA 0.619 4.957 4.340 -0.003 0.000 0.272 12 Q C -1.536 174.493 176.000 0.049 0.000 1.062 12 Q CA -0.799 55.017 55.803 0.021 0.000 0.806 12 Q CB 2.495 31.233 28.738 -0.000 0.000 1.312 12 Q HN 0.629 nan 8.270 nan 0.000 0.431 13 L N 3.783 125.041 121.223 0.058 0.000 2.416 13 L HA 0.539 4.877 4.340 -0.003 0.000 0.272 13 L C -1.260 175.682 176.870 0.119 0.000 1.161 13 L CA 0.308 55.202 54.840 0.090 0.000 0.845 13 L CB 1.402 43.498 42.059 0.062 0.000 1.119 13 L HN 0.592 nan 8.230 nan 0.000 0.464 14 V N 4.789 124.798 119.914 0.158 0.000 3.114 14 V HA 0.484 4.602 4.120 -0.003 0.000 0.308 14 V C -1.018 175.152 176.094 0.127 0.000 1.168 14 V CA -0.641 61.734 62.300 0.124 0.000 1.015 14 V CB 2.296 34.156 31.823 0.061 0.000 1.050 14 V HN 0.853 nan 8.190 nan 0.000 0.433 15 Q N 3.735 123.563 119.800 0.047 0.000 2.321 15 Q HA 0.648 4.986 4.340 -0.003 0.000 0.270 15 Q C -1.213 174.681 176.000 -0.176 0.000 1.032 15 Q CA -0.483 55.208 55.803 -0.188 0.000 0.784 15 Q CB 2.056 30.699 28.738 -0.158 0.000 1.264 15 Q HN 0.780 nan 8.270 nan 0.000 0.448 16 M N 0.278 119.699 119.600 -0.299 0.000 2.799 16 M HA 0.253 4.731 4.480 -0.003 0.000 0.274 16 M C 1.555 177.798 176.300 -0.096 0.000 1.137 16 M CA -0.205 55.009 55.300 -0.143 0.000 0.897 16 M CB 1.218 33.787 32.600 -0.051 0.000 1.567 16 M HN 0.817 nan 8.290 nan 0.000 0.536 17 S N -0.051 115.638 115.700 -0.017 0.000 2.382 17 S HA -0.086 4.382 4.470 -0.003 0.000 0.228 17 S C 0.896 175.492 174.600 -0.007 0.000 1.027 17 S CA 1.532 59.730 58.200 -0.004 0.000 0.991 17 S CB -0.413 62.792 63.200 0.007 0.000 0.823 17 S HN 0.750 nan 8.310 nan 0.000 0.469 18 N N 0.855 119.577 118.700 0.036 0.000 2.160 18 N HA 0.129 4.867 4.740 -0.003 0.000 0.226 18 N C -0.359 175.216 175.510 0.109 0.000 1.256 18 N CA 0.070 53.148 53.050 0.046 0.000 0.890 18 N CB 0.889 39.400 38.487 0.041 0.000 1.116 18 N HN 0.734 nan 8.380 nan 0.000 0.517 19 H N -1.427 117.558 119.070 -0.141 0.000 2.948 19 H HA 0.350 4.905 4.556 -0.002 0.000 0.315 19 H C -1.705 173.464 175.328 -0.266 0.000 1.360 19 H CA -0.527 55.466 56.048 -0.092 0.000 1.125 19 H CB 0.331 30.111 29.762 0.029 0.000 1.844 19 H HN -0.271 nan 8.280 nan 0.000 0.529 23 M N 2.286 121.959 119.600 0.122 0.000 2.129 23 M HA 0.340 4.818 4.480 -0.003 0.000 0.348 23 M C -0.058 176.229 176.300 -0.023 0.000 1.116 23 M CA -0.051 55.296 55.300 0.079 0.000 1.022 23 M CB 0.956 33.588 32.600 0.053 0.000 1.599 23 M HN 0.721 nan 8.290 nan 0.000 0.449 24 c N 3.007 121.534 118.600 -0.122 0.000 2.689 24 c HA 0.142 4.710 4.570 -0.003 0.000 0.409 24 c C 0.861 174.888 174.090 -0.104 0.000 1.293 24 c CA -0.939 55.273 56.329 -0.194 0.000 2.136 24 c CB -0.492 41.819 42.510 -0.330 0.000 2.719 24 c HN 0.692 nan 8.230 nan 0.000 0.644 25 N N 1.669 120.316 118.700 -0.089 0.000 2.381 25 N HA 0.034 4.772 4.740 -0.003 0.000 0.241 25 N C 0.160 175.635 175.510 -0.058 0.000 1.279 25 N CA 0.073 53.089 53.050 -0.057 0.000 0.896 25 N CB 0.199 38.663 38.487 -0.038 0.000 1.118 25 N HN 0.739 nan 8.380 nan 0.000 0.438 26 E N 0.164 120.339 120.200 -0.041 0.000 2.820 26 E HA -0.057 4.291 4.350 -0.003 0.000 0.251 26 E C 0.842 177.418 176.600 -0.040 0.000 0.944 26 E CA 0.888 57.267 56.400 -0.036 0.000 0.955 26 E CB -0.225 29.461 29.700 -0.024 0.000 0.904 26 E HN 0.750 nan 8.360 nan 0.000 0.513 27 G N 3.637 112.411 108.800 -0.043 0.000 2.284 27 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.247 27 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.247 27 G C 0.325 175.188 174.900 -0.063 0.000 1.012 27 G CA 0.309 45.383 45.100 -0.045 0.000 0.618 27 G HN 0.488 nan 8.290 nan 0.000 0.521 28 L N 0.879 122.051 121.223 -0.084 0.000 2.456 28 L HA 0.695 5.033 4.340 -0.003 0.000 0.257 28 L C 1.095 177.872 176.870 -0.154 0.000 1.162 28 L CA -0.685 54.086 54.840 -0.116 0.000 0.808 28 L CB 1.199 43.179 42.059 -0.131 0.000 1.136 28 L HN 0.355 nan 8.230 nan 0.000 0.466 29 V N -2.558 117.247 119.914 -0.183 0.000 3.074 29 V HA 0.410 4.528 4.120 -0.003 0.000 0.314 29 V C -0.689 175.201 176.094 -0.341 0.000 1.117 29 V CA -1.074 61.092 62.300 -0.223 0.000 1.014 29 V CB 1.521 33.259 31.823 -0.141 0.000 1.057 29 V HN 0.597 nan 8.190 nan 0.000 0.438 30 H N 1.913 120.736 119.070 -0.410 0.000 3.017 30 H HA 0.296 4.850 4.556 -0.002 0.000 0.276 30 H C 0.606 175.669 175.328 -0.442 0.000 1.062 30 H CA 0.056 55.774 56.048 -0.549 0.000 1.486 30 H CB 1.213 30.223 29.762 -1.253 0.000 1.507 30 H HN 0.661 nan 8.280 nan 0.000 0.508 31 L N 2.886 124.017 121.223 -0.153 0.000 2.179 31 L HA 0.025 4.363 4.340 -0.003 0.000 0.208 31 L C 0.593 177.462 176.870 -0.003 0.000 1.096 31 L CA 1.108 55.903 54.840 -0.075 0.000 0.779 31 L CB -0.171 41.859 42.059 -0.048 0.000 0.922 31 L HN 0.676 nan 8.230 nan 0.000 0.443 32 S N -3.157 112.574 115.700 0.052 0.000 2.776 32 S HA 0.349 4.817 4.470 -0.003 0.000 0.292 32 S C 0.584 175.388 174.600 0.340 0.000 1.187 32 S CA -0.406 57.907 58.200 0.189 0.000 0.834 32 S CB 0.822 64.108 63.200 0.142 0.000 1.199 32 S HN 0.029 nan 8.310 nan 0.000 0.514 33 E N 1.536 121.995 120.200 0.431 0.000 2.209 33 E HA -0.086 4.262 4.350 -0.003 0.000 0.196 33 E C 1.228 178.036 176.600 0.347 0.000 0.993 33 E CA 1.733 58.409 56.400 0.460 0.000 0.819 33 E CB -0.250 29.649 29.700 0.332 0.000 0.745 33 E HN 0.694 nan 8.360 nan 0.000 0.477 34 N N -0.794 118.046 118.700 0.233 0.000 2.177 34 N HA 0.016 4.754 4.740 -0.003 0.000 0.218 34 N C -0.737 174.827 175.510 0.090 0.000 1.182 34 N CA 0.004 53.147 53.050 0.156 0.000 0.882 34 N CB 0.643 39.197 38.487 0.111 0.000 1.052 34 N HN -0.184 nan 8.380 nan 0.000 0.519 35 T N 0.901 115.501 114.554 0.076 0.000 2.840 35 T HA 0.453 4.801 4.350 -0.003 0.000 0.287 35 T C -0.887 173.764 174.700 -0.081 0.000 0.991 35 T CA -0.359 61.742 62.100 0.002 0.000 0.964 35 T CB 1.134 70.009 68.868 0.011 0.000 0.954 35 T HN 0.142 nan 8.240 nan 0.000 0.438 36 c N 3.577 122.097 118.600 -0.134 0.000 2.411 36 c HA 0.854 5.422 4.570 -0.003 0.000 0.330 36 c C 0.068 174.076 174.090 -0.137 0.000 1.224 36 c CA -0.835 55.363 56.329 -0.218 0.000 1.770 36 c CB 0.821 43.158 42.510 -0.287 0.000 2.297 36 c HN 0.808 nan 8.230 nan 0.000 0.507 37 E N 0.546 120.663 120.200 -0.139 0.000 2.449 37 E HA 0.302 4.650 4.350 -0.003 0.000 0.278 37 E C -0.869 175.675 176.600 -0.093 0.000 0.992 37 E CA -0.648 55.695 56.400 -0.095 0.000 0.807 37 E CB 1.212 30.867 29.700 -0.074 0.000 1.350 37 E HN 0.687 nan 8.360 nan 0.000 0.462 41 E N 0.648 120.821 120.200 -0.044 0.000 2.343 41 E HA 0.437 4.785 4.350 -0.003 0.000 0.269 41 E C -0.554 176.004 176.600 -0.070 0.000 1.047 41 E CA -0.493 55.883 56.400 -0.040 0.000 0.874 41 E CB 0.646 30.329 29.700 -0.029 0.000 1.033 41 E HN 0.486 nan 8.360 nan 0.000 0.409 46 T N -0.755 113.706 114.554 -0.154 0.000 3.084 46 T HA 0.270 4.618 4.350 -0.003 0.000 0.270 46 T C 0.430 175.036 174.700 -0.157 0.000 1.008 46 T CA -0.399 61.619 62.100 -0.136 0.000 0.900 46 T CB 0.208 68.998 68.868 -0.131 0.000 1.084 46 T HN -0.057 nan 8.240 nan 0.000 0.538 47 L N 3.134 124.236 121.223 -0.201 0.000 2.615 47 L HA 0.435 4.773 4.340 -0.003 0.000 0.284 47 L C 0.913 177.751 176.870 -0.054 0.000 1.237 47 L CA 1.883 56.642 54.840 -0.136 0.000 0.905 47 L CB -0.970 41.053 42.059 -0.060 0.000 1.149 47 L HN 0.791 nan 8.230 nan 0.000 0.499 51 c N -0.044 118.532 118.600 -0.039 0.000 3.642 51 c HA 0.753 5.321 4.570 -0.003 0.000 0.305 51 c C 0.959 175.034 174.090 -0.025 0.000 1.492 51 c CA -0.006 56.304 56.329 -0.031 0.000 1.809 51 c CB -0.236 42.263 42.510 -0.019 0.000 2.639 51 c HN 2.453 nan 8.230 nan 0.000 0.672 52 G N 0.194 108.972 108.800 -0.036 0.000 2.316 52 G HA2 0.379 4.337 3.960 -0.003 0.000 0.296 52 G HA3 0.379 4.337 3.960 -0.003 0.000 0.296 52 G C -1.780 173.084 174.900 -0.059 0.000 1.399 52 G CA -0.638 44.444 45.100 -0.031 0.000 0.833 52 G HN 0.059 nan 8.290 nan 0.000 0.565 53 E N 0.397 120.566 120.200 -0.053 0.000 2.406 53 E HA 0.233 4.581 4.350 -0.003 0.000 0.258 53 E C -0.100 176.452 176.600 -0.081 0.000 1.043 53 E CA 0.287 56.603 56.400 -0.140 0.000 0.929 53 E CB -0.111 29.572 29.700 -0.028 0.000 0.969 53 E HN 0.550 nan 8.360 nan 0.000 0.462 54 F N 0.313 120.209 119.950 -0.089 0.000 3.057 54 F HA -0.216 4.311 4.527 -0.001 0.000 0.287 54 F C 0.816 176.510 175.800 -0.177 0.000 0.834 54 F CA 1.084 58.920 58.000 -0.274 0.000 1.147 54 F CB -1.659 36.987 39.000 -0.589 0.000 1.245 54 F HN 0.477 nan 8.300 nan 0.000 0.509 55 G N 0.038 108.843 108.800 0.008 0.000 2.524 55 G HA2 0.639 4.597 3.960 -0.003 0.000 0.310 55 G HA3 0.639 4.597 3.960 -0.003 0.000 0.310 55 G C -1.563 173.337 174.900 -0.001 0.000 1.279 55 G CA -0.636 44.475 45.100 0.019 0.000 0.974 55 G HN 0.175 nan 8.290 nan 0.000 0.484 56 Q N 0.276 120.084 119.800 0.013 0.000 2.331 56 Q HA 0.387 4.725 4.340 -0.003 0.000 0.272 56 Q C -0.793 175.216 176.000 0.015 0.000 1.062 56 Q CA -0.682 55.124 55.803 0.006 0.000 0.806 56 Q CB 2.165 30.912 28.738 0.015 0.000 1.312 56 Q HN 0.636 nan 8.270 nan 0.000 0.431 57 c N 4.847 123.446 118.600 -0.001 0.000 2.633 57 c HA 0.363 4.931 4.570 -0.003 0.000 0.415 57 c C 0.483 174.599 174.090 0.043 0.000 1.393 57 c CA -0.259 56.073 56.329 0.005 0.000 1.700 57 c CB -1.979 40.491 42.510 -0.066 0.000 2.541 57 c HN 0.655 nan 8.230 nan 0.000 0.603 58 I N -0.283 120.348 120.570 0.102 0.000 3.174 58 I HA 0.598 4.766 4.170 -0.003 0.000 0.313 58 I C -0.534 175.711 176.117 0.214 0.000 1.155 58 I CA -0.853 60.523 61.300 0.126 0.000 0.977 58 I CB 1.350 39.399 38.000 0.081 0.000 1.248 58 I HN 0.434 nan 8.210 nan 0.000 0.453 59 E N 2.367 122.664 120.200 0.162 0.000 2.384 59 E HA 0.051 4.399 4.350 -0.003 0.000 0.266 59 E C -0.449 176.167 176.600 0.027 0.000 1.012 59 E CA -0.313 56.133 56.400 0.077 0.000 0.901 59 E CB 0.412 30.122 29.700 0.017 0.000 0.967 59 E HN 0.434 nan 8.360 nan 0.000 0.435 60 N N 4.598 123.281 118.700 -0.028 0.000 2.414 60 N HA -0.046 4.692 4.740 -0.003 0.000 0.268 60 N C -1.609 173.894 175.510 -0.012 0.000 1.286 60 N CA -1.294 51.747 53.050 -0.014 0.000 0.896 60 N CB 0.718 39.179 38.487 -0.044 0.000 1.093 60 N HN 0.282 nan 8.380 nan 0.000 0.480 61 P HA -0.089 nan 4.420 nan 0.000 0.221 61 P C -0.255 177.043 177.300 -0.003 0.000 1.145 61 P CA 0.985 64.087 63.100 0.004 0.000 0.795 61 P CB 0.282 31.990 31.700 0.013 0.000 0.775 62 D N 0.023 120.419 120.400 -0.007 0.000 2.460 62 D HA 0.191 4.829 4.640 -0.003 0.000 0.232 62 D C -1.922 174.365 176.300 -0.022 0.000 1.079 62 D CA -2.550 51.443 54.000 -0.011 0.000 0.864 62 D CB 1.042 41.838 40.800 -0.006 0.000 1.048 62 D HN -0.069 nan 8.370 nan 0.000 0.523 63 P HA 0.066 nan 4.420 nan 0.000 0.233 63 P C 0.852 178.133 177.300 -0.032 0.000 1.167 63 P CA 0.329 63.406 63.100 -0.038 0.000 0.770 63 P CB 0.304 31.983 31.700 -0.036 0.000 0.837 64 A N -0.917 121.890 122.820 -0.022 0.000 2.168 64 A HA -0.083 4.235 4.320 -0.003 0.000 0.215 64 A C 1.214 178.788 177.584 -0.017 0.000 1.152 64 A CA 0.616 52.643 52.037 -0.017 0.000 0.716 64 A CB -0.751 18.242 19.000 -0.011 0.000 0.794 64 A HN 0.242 nan 8.150 nan 0.000 0.465 65 Q N -0.971 118.817 119.800 -0.019 0.000 2.259 65 Q HA 0.296 4.634 4.340 -0.003 0.000 0.246 65 Q C 1.030 177.016 176.000 -0.023 0.000 0.920 65 Q CA -0.229 55.564 55.803 -0.016 0.000 0.895 65 Q CB 1.769 30.500 28.738 -0.012 0.000 1.220 65 Q HN 0.112 nan 8.270 nan 0.000 0.439 66 V N 2.474 122.379 119.914 -0.016 0.000 2.469 66 V HA -0.192 3.926 4.120 -0.003 0.000 0.251 66 V C 0.538 176.618 176.094 -0.024 0.000 1.064 66 V CA 1.538 63.827 62.300 -0.017 0.000 1.066 66 V CB -0.357 31.462 31.823 -0.008 0.000 0.667 66 V HN 0.775 nan 8.190 nan 0.000 0.461 67 N N 0.276 118.966 118.700 -0.017 0.000 2.414 67 N HA -0.005 4.733 4.740 -0.003 0.000 0.268 67 N C 0.722 176.191 175.510 -0.067 0.000 1.286 67 N CA 0.659 53.699 53.050 -0.016 0.000 0.896 67 N CB 0.590 39.079 38.487 0.003 0.000 1.093 67 N HN 0.395 nan 8.380 nan 0.000 0.480 68 M N 2.319 121.848 119.600 -0.119 0.000 2.288 68 M HA -0.034 4.444 4.480 -0.003 0.000 0.266 68 M C -0.189 175.803 176.300 -0.513 0.000 1.072 68 M CA 1.143 56.229 55.300 -0.357 0.000 1.132 68 M CB 0.067 32.361 32.600 -0.510 0.000 1.386 68 M HN 0.460 nan 8.290 nan 0.000 0.432 72 G N 3.230 112.058 108.800 0.048 0.000 2.377 72 G HA2 0.533 4.491 3.960 -0.003 0.000 0.299 72 G HA3 0.533 4.491 3.960 -0.003 0.000 0.299 72 G C 0.190 175.123 174.900 0.054 0.000 1.150 72 G CA -0.184 44.946 45.100 0.050 0.000 0.847 72 G HN 1.011 nan 8.290 nan 0.000 0.501 73 c N 2.191 120.830 118.600 0.065 0.000 2.653 73 c HA 0.230 4.798 4.570 -0.003 0.000 0.421 73 c C 1.468 175.613 174.090 0.091 0.000 1.334 73 c CA -0.765 55.617 56.329 0.088 0.000 1.885 73 c CB -1.382 41.197 42.510 0.113 0.000 2.645 73 c HN 0.662 nan 8.230 nan 0.000 0.601 74 I N 0.856 121.473 120.570 0.078 0.000 3.327 74 I HA 0.203 4.371 4.170 -0.003 0.000 0.280 74 I C 0.575 176.798 176.117 0.177 0.000 1.207 74 I CA -0.225 61.127 61.300 0.087 0.000 1.280 74 I CB 0.304 38.326 38.000 0.037 0.000 1.417 74 I HN 0.620 nan 8.210 nan 0.000 0.639 75 E N 1.374 121.670 120.200 0.161 0.000 2.415 75 E HA 0.238 4.586 4.350 -0.003 0.000 0.263 75 E C 0.900 177.641 176.600 0.236 0.000 0.995 75 E CA 0.932 57.425 56.400 0.155 0.000 0.915 75 E CB 0.307 30.072 29.700 0.107 0.000 0.951 75 E HN 0.998 nan 8.360 nan 0.000 0.449 76 G N 3.341 112.209 108.800 0.112 0.000 2.175 76 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.244 76 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.244 76 G C -0.550 174.163 174.900 -0.311 0.000 0.982 76 G CA 0.249 45.306 45.100 -0.072 0.000 0.641 76 G HN 0.547 nan 8.290 nan 0.000 0.527 77 Y N 0.109 120.362 120.300 -0.079 0.000 2.524 77 Y HA 0.725 5.275 4.550 -0.001 0.000 0.344 77 Y C 0.596 176.463 175.900 -0.055 0.000 1.012 77 Y CA -0.458 57.584 58.100 -0.098 0.000 1.068 77 Y CB 2.517 40.916 38.460 -0.103 0.000 1.249 77 Y HN 0.121 nan 8.280 nan 0.000 0.468 78 T N 1.650 116.248 114.554 0.073 0.000 2.843 78 T HA 0.456 4.804 4.350 -0.003 0.000 0.302 78 T C -0.512 174.204 174.700 0.026 0.000 1.232 78 T CA -0.918 61.200 62.100 0.031 0.000 1.009 78 T CB 1.397 70.248 68.868 -0.028 0.000 1.254 78 T HN 0.392 nan 8.240 nan 0.000 0.504 82 D N 0.015 120.423 120.400 0.012 0.000 3.077 82 D HA -0.161 4.477 4.640 -0.003 0.000 0.217 82 D C -0.178 176.140 176.300 0.030 0.000 1.162 82 D CA 2.238 56.250 54.000 0.019 0.000 0.943 82 D CB -0.931 39.880 40.800 0.018 0.000 1.122 82 D HN 0.430 nan 8.370 nan 0.000 0.413 83 T N -1.376 113.200 114.554 0.037 0.000 2.909 83 T HA 0.500 4.848 4.350 -0.003 0.000 0.299 83 T C -0.352 174.396 174.700 0.080 0.000 1.073 83 T CA -0.541 61.597 62.100 0.063 0.000 0.999 83 T CB 1.399 70.311 68.868 0.073 0.000 1.098 83 T HN 0.090 nan 8.240 nan 0.000 0.477 84 c N 4.603 123.278 118.600 0.124 0.000 2.566 84 c HA 0.633 5.200 4.570 -0.003 0.000 0.393 84 c C 0.688 174.908 174.090 0.217 0.000 1.309 84 c CA -0.631 55.798 56.329 0.166 0.000 1.801 84 c CB -1.642 40.984 42.510 0.193 0.000 2.493 84 c HN 0.722 nan 8.230 nan 0.000 0.575 85 V N 3.239 123.240 119.914 0.145 0.000 3.046 85 V HA 0.665 4.783 4.120 -0.003 0.000 0.316 85 V C -0.275 175.767 176.094 -0.086 0.000 1.104 85 V CA -1.139 61.200 62.300 0.065 0.000 1.006 85 V CB 1.172 32.982 31.823 -0.022 0.000 1.058 85 V HN 0.659 nan 8.190 nan 0.000 0.440 86 L N 1.891 122.914 121.223 -0.333 0.000 2.525 86 L HA 0.119 4.457 4.340 -0.003 0.000 0.278 86 L C 1.505 178.149 176.870 -0.378 0.000 1.218 86 L CA 0.186 54.643 54.840 -0.638 0.000 0.878 86 L CB -0.042 41.687 42.059 -0.550 0.000 1.127 86 L HN 0.760 nan 8.230 nan 0.000 0.492 87 D N 1.507 121.684 120.400 -0.371 0.000 2.170 87 D HA -0.184 4.454 4.640 -0.003 0.000 0.193 87 D C 1.933 178.119 176.300 -0.190 0.000 1.004 87 D CA 1.818 55.683 54.000 -0.224 0.000 0.860 87 D CB -0.034 40.653 40.800 -0.188 0.000 0.931 87 D HN 0.543 nan 8.370 nan 0.000 0.448 88 V N -1.720 118.066 119.914 -0.213 0.000 3.444 88 V HA -0.044 4.074 4.120 -0.003 0.000 0.271 88 V C 1.726 177.737 176.094 -0.139 0.000 1.188 88 V CA 0.655 62.857 62.300 -0.164 0.000 1.168 88 V CB -0.780 30.932 31.823 -0.184 0.000 0.810 88 V HN 0.128 nan 8.190 nan 0.000 0.500 89 c N -0.178 118.325 118.600 -0.161 0.000 2.974 89 c HA 0.285 4.853 4.570 -0.003 0.000 0.282 89 c C 2.204 176.206 174.090 -0.146 0.000 1.292 89 c CA 0.216 56.464 56.329 -0.135 0.000 1.710 89 c CB -0.562 41.860 42.510 -0.146 0.000 2.036 89 c HN 0.642 nan 8.230 nan 0.000 0.629 90 Q N 0.696 120.370 119.800 -0.209 0.000 2.217 90 Q HA -0.153 4.185 4.340 -0.003 0.000 0.209 90 Q C 0.017 175.692 176.000 -0.542 0.000 0.988 90 Q CA 1.964 57.521 55.803 -0.410 0.000 0.878 90 Q CB -0.082 28.327 28.738 -0.548 0.000 0.909 90 Q HN 0.721 nan 8.270 nan 0.000 0.424 94 c N 1.994 120.589 118.600 -0.009 0.000 2.906 94 c HA 0.716 5.284 4.570 -0.003 0.000 0.274 94 c C 1.220 175.305 174.090 -0.008 0.000 1.257 94 c CA 0.680 57.001 56.329 -0.014 0.000 1.695 94 c CB -1.404 41.091 42.510 -0.025 0.000 1.958 94 c HN 0.954 nan 8.230 nan 0.000 0.619 95 G N 1.243 110.041 108.800 -0.004 0.000 2.707 95 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.686 95 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.686 95 G C -0.052 174.848 174.900 -0.001 0.000 1.315 95 G CA -0.259 44.840 45.100 -0.002 0.000 0.832 95 G HN 0.324 nan 8.290 nan 0.000 0.573 96 E N -0.178 120.022 120.200 0.000 0.000 2.347 96 E HA 0.137 4.485 4.350 -0.003 0.000 0.196 96 E C 2.268 178.869 176.600 0.001 0.000 1.008 96 E CA 1.262 57.662 56.400 0.002 0.000 0.852 96 E CB 0.120 29.821 29.700 0.001 0.000 0.783 96 E HN 0.348 nan 8.360 nan 0.000 0.505 97 S N -0.037 115.662 115.700 -0.002 0.000 2.597 97 S HA 0.294 4.762 4.470 -0.003 0.000 0.224 97 S C 0.437 175.037 174.600 -0.001 0.000 0.955 97 S CA 0.079 58.276 58.200 -0.004 0.000 0.933 97 S CB 0.735 63.930 63.200 -0.009 0.000 0.788 97 S HN 0.288 nan 8.310 nan 0.000 0.488 98 G N 0.644 109.445 108.800 0.001 0.000 2.630 98 G HA2 0.699 4.657 3.960 -0.003 0.000 0.296 98 G HA3 0.699 4.657 3.960 -0.003 0.000 0.296 98 G C -1.516 173.385 174.900 0.001 0.000 1.285 98 G CA -0.506 44.594 45.100 0.000 0.000 0.958 98 G HN 0.181 nan 8.290 nan 0.000 0.479 99 E N -0.872 119.320 120.200 -0.014 0.000 2.304 99 E HA 0.350 4.698 4.350 -0.003 0.000 0.277 99 E C -1.070 175.471 176.600 -0.100 0.000 0.898 99 E CA -0.727 55.655 56.400 -0.030 0.000 0.764 99 E CB 2.272 31.982 29.700 0.017 0.000 1.216 99 E HN 0.612 nan 8.360 nan 0.000 0.419 100 c N 6.264 124.803 118.600 -0.101 0.000 2.593 100 c HA 0.627 5.195 4.570 -0.003 0.000 0.409 100 c C 0.210 174.174 174.090 -0.211 0.000 1.304 100 c CA -0.281 55.968 56.329 -0.135 0.000 2.007 100 c CB -1.591 40.855 42.510 -0.106 0.000 2.614 100 c HN 0.591 nan 8.230 nan 0.000 0.585 101 I N 4.036 124.463 120.570 -0.238 0.000 3.145 101 I HA 0.727 4.895 4.170 -0.003 0.000 0.313 101 I C -0.707 175.266 176.117 -0.240 0.000 1.122 101 I CA -0.960 60.168 61.300 -0.287 0.000 0.987 101 I CB 1.661 39.419 38.000 -0.403 0.000 1.236 101 I HN 0.316 nan 8.210 nan 0.000 0.453 102 V N 1.764 121.522 119.914 -0.260 0.000 2.530 102 V HA 0.223 4.341 4.120 -0.003 0.000 0.282 102 V C 0.069 175.961 176.094 -0.337 0.000 1.048 102 V CA -0.078 61.995 62.300 -0.378 0.000 0.997 102 V CB 0.882 32.347 31.823 -0.597 0.000 0.987 102 V HN 0.753 nan 8.190 nan 0.000 0.477 103 E N 3.519 123.536 120.200 -0.305 0.000 2.102 103 E HA 0.330 4.678 4.350 -0.003 0.000 0.263 103 E C -1.483 175.006 176.600 -0.185 0.000 0.894 103 E CA -0.641 55.666 56.400 -0.156 0.000 0.746 103 E CB 0.764 30.414 29.700 -0.084 0.000 1.129 103 E HN 0.650 nan 8.360 nan 0.000 0.416 104 Y N 4.758 125.048 120.300 -0.016 0.000 2.613 104 Y HA 0.137 4.685 4.550 -0.004 0.000 0.354 104 Y C 0.282 176.178 175.900 -0.008 0.000 1.063 104 Y CA -0.227 57.866 58.100 -0.012 0.000 1.384 104 Y CB 0.144 38.602 38.460 -0.004 0.000 1.199 104 Y HN 0.320 nan 8.280 nan 0.000 0.517 105 L N 1.663 122.938 121.223 0.086 0.000 2.439 105 L HA 0.256 4.594 4.340 -0.003 0.000 0.259 105 L C 1.426 178.338 176.870 0.070 0.000 1.129 105 L CA -0.523 54.351 54.840 0.058 0.000 0.803 105 L CB 0.875 42.945 42.059 0.018 0.000 1.161 105 L HN 0.660 nan 8.230 nan 0.000 0.462 106 S N 1.003 116.732 115.700 0.049 0.000 2.504 106 S HA -0.249 4.219 4.470 -0.003 0.000 0.276 106 S C 0.982 175.611 174.600 0.049 0.000 1.065 106 S CA 1.489 59.715 58.200 0.044 0.000 1.500 106 S CB -0.482 62.734 63.200 0.026 0.000 1.295 106 S HN 0.740 nan 8.310 nan 0.000 0.432 107 E N 1.266 121.486 120.200 0.033 0.000 2.437 107 E HA 0.355 4.703 4.350 -0.003 0.000 0.189 107 E C -0.500 176.114 176.600 0.023 0.000 1.054 107 E CA 0.085 56.502 56.400 0.029 0.000 0.874 107 E CB -0.240 29.471 29.700 0.018 0.000 1.011 107 E HN 0.483 nan 8.360 nan 0.000 0.474 108 I N 0.662 121.244 120.570 0.020 0.000 2.619 108 I HA 0.108 4.276 4.170 -0.003 0.000 0.292 108 I C -0.143 175.955 176.117 -0.030 0.000 1.100 108 I CA -0.643 60.654 61.300 -0.005 0.000 1.043 108 I CB 2.268 40.260 38.000 -0.013 0.000 1.239 108 I HN -0.256 nan 8.210 nan 0.000 0.420 109 Q N 2.866 122.625 119.800 -0.069 0.000 2.304 109 Q HA 0.551 4.889 4.340 -0.003 0.000 0.260 109 Q C -0.492 175.418 176.000 -0.151 0.000 0.965 109 Q CA 0.105 55.810 55.803 -0.164 0.000 0.898 109 Q CB 1.363 29.994 28.738 -0.179 0.000 1.196 109 Q HN 0.691 nan 8.270 nan 0.000 0.402 110 S N 0.453 116.040 115.700 -0.188 0.000 2.667 110 S HA 0.773 5.241 4.470 -0.003 0.000 0.292 110 S C -1.555 172.948 174.600 -0.162 0.000 1.126 110 S CA -0.641 57.477 58.200 -0.136 0.000 0.881 110 S CB 1.557 64.702 63.200 -0.092 0.000 1.132 110 S HN 0.655 nan 8.310 nan 0.000 0.492 111 A N 1.192 123.941 122.820 -0.119 0.000 2.274 111 A HA 0.769 5.087 4.320 -0.003 0.000 0.309 111 A C 0.403 177.929 177.584 -0.097 0.000 1.226 111 A CA -0.066 51.899 52.037 -0.119 0.000 0.853 111 A CB 0.167 19.112 19.000 -0.092 0.000 1.146 111 A HN 0.942 nan 8.150 nan 0.000 0.518 112 G N -0.227 108.506 108.800 -0.112 0.000 3.013 112 G HA2 0.540 4.498 3.960 -0.003 0.000 0.278 112 G HA3 0.540 4.498 3.960 -0.003 0.000 0.278 112 G C -0.864 173.980 174.900 -0.094 0.000 1.353 112 G CA -0.501 44.548 45.100 -0.085 0.000 1.043 112 G HN 0.881 nan 8.290 nan 0.000 0.523 113 c N -0.846 117.710 118.600 -0.072 0.000 2.529 113 c HA 0.875 5.443 4.570 -0.003 0.000 0.329 113 c C 0.361 174.412 174.090 -0.065 0.000 1.194 113 c CA -0.509 55.777 56.329 -0.072 0.000 1.779 113 c CB 1.373 43.858 42.510 -0.042 0.000 2.322 113 c HN 0.674 nan 8.230 nan 0.000 0.500 114 S N 0.174 115.834 115.700 -0.065 0.000 2.541 114 S HA 0.782 5.250 4.470 -0.003 0.000 0.280 114 S C -0.890 173.730 174.600 0.034 0.000 1.112 114 S CA -0.328 57.876 58.200 0.007 0.000 0.925 114 S CB 0.721 63.954 63.200 0.054 0.000 1.067 114 S HN 0.896 nan 8.310 nan 0.000 0.479 115 c N 2.650 121.272 118.600 0.036 0.000 2.667 115 c HA 0.918 5.486 4.570 -0.003 0.000 0.323 115 c C 0.918 175.008 174.090 -0.000 0.000 1.214 115 c CA -1.001 55.336 56.329 0.013 0.000 1.721 115 c CB 0.654 43.163 42.510 -0.001 0.000 2.275 115 c HN 1.055 nan 8.230 nan 0.000 0.491 116 A N 1.048 123.858 122.820 -0.017 0.000 2.483 116 A HA 0.464 4.782 4.320 -0.003 0.000 0.238 116 A C -0.178 177.359 177.584 -0.078 0.000 1.070 116 A CA -0.030 51.976 52.037 -0.052 0.000 0.770 116 A CB -0.171 18.800 19.000 -0.047 0.000 1.008 116 A HN 0.714 nan 8.150 nan 0.000 0.497 117 I N 1.884 122.366 120.570 -0.148 0.000 2.668 117 I HA 0.398 4.566 4.170 -0.003 0.000 0.285 117 I C 1.146 177.194 176.117 -0.116 0.000 1.168 117 I CA 2.486 63.678 61.300 -0.181 0.000 1.424 117 I CB -0.346 37.388 38.000 -0.444 0.000 1.377 117 I HN 1.199 nan 8.210 nan 0.000 0.560 121 P HA 0.212 nan 4.420 nan 0.000 0.264 121 P C -0.865 176.432 177.300 -0.004 0.000 1.193 121 P CA 0.435 63.531 63.100 -0.005 0.000 0.763 121 P CB 0.124 31.820 31.700 -0.006 0.000 0.810 122 N N 4.740 123.437 118.700 -0.005 0.000 2.462 122 N HA 0.142 4.880 4.740 -0.003 0.000 0.242 122 N C -1.577 173.930 175.510 -0.005 0.000 1.010 122 N CA -2.389 50.658 53.050 -0.005 0.000 0.939 122 N CB 0.618 39.102 38.487 -0.005 0.000 1.127 122 N HN 0.205 nan 8.380 nan 0.000 0.509 123 P HA -0.079 nan 4.420 nan 0.000 0.234 123 P C 0.232 177.529 177.300 -0.005 0.000 1.167 123 P CA 0.942 64.040 63.100 -0.004 0.000 0.763 123 P CB 0.235 31.933 31.700 -0.003 0.000 0.835 124 E N -0.938 119.259 120.200 -0.005 0.000 2.526 124 E HA 0.076 4.424 4.350 -0.003 0.000 0.208 124 E C 0.045 176.642 176.600 -0.006 0.000 0.997 124 E CA -0.243 56.154 56.400 -0.005 0.000 0.961 124 E CB -0.082 29.616 29.700 -0.004 0.000 1.030 124 E HN -0.137 nan 8.360 nan 0.000 0.483 125 D N 1.458 121.854 120.400 -0.006 0.000 2.886 125 D HA 0.143 4.781 4.640 -0.003 0.000 0.355 125 D C -1.006 175.289 176.300 -0.008 0.000 1.274 125 D CA -0.258 53.738 54.000 -0.007 0.000 0.836 125 D CB -0.087 40.709 40.800 -0.006 0.000 1.109 125 D HN 0.145 nan 8.370 nan 0.000 0.488 133 G N 2.284 111.085 108.800 0.001 0.000 2.498 133 G HA2 0.539 4.497 3.960 -0.003 0.000 0.301 133 G HA3 0.539 4.497 3.960 -0.003 0.000 0.301 133 G C -1.698 173.209 174.900 0.011 0.000 1.577 133 G CA -0.926 44.179 45.100 0.007 0.000 0.868 133 G HN 0.655 nan 8.290 nan 0.000 0.599 134 E N 0.433 120.646 120.200 0.022 0.000 2.277 134 E HA 0.660 5.008 4.350 -0.003 0.000 0.274 134 E C -0.268 176.365 176.600 0.055 0.000 1.022 134 E CA -0.641 55.784 56.400 0.042 0.000 0.853 134 E CB 1.858 31.588 29.700 0.050 0.000 1.086 134 E HN 0.623 nan 8.360 nan 0.000 0.397 135 T N -2.182 112.429 114.554 0.095 0.000 2.907 135 T HA 0.676 5.024 4.350 -0.003 0.000 0.292 135 T C -0.149 174.638 174.700 0.144 0.000 1.043 135 T CA -1.040 61.119 62.100 0.098 0.000 1.003 135 T CB 1.707 70.624 68.868 0.081 0.000 1.084 135 T HN 0.620 nan 8.240 nan 0.000 0.483 136 A N 0.905 123.756 122.820 0.052 0.000 2.388 136 A HA 0.521 4.839 4.320 -0.003 0.000 0.257 136 A C 0.794 178.288 177.584 -0.149 0.000 1.095 136 A CA -0.739 51.277 52.037 -0.035 0.000 0.791 136 A CB -0.251 18.728 19.000 -0.034 0.000 1.029 136 A HN 1.179 nan 8.150 nan 0.000 0.489 137 c N 1.473 119.804 118.600 -0.449 0.000 2.644 137 c HA 0.389 4.957 4.570 -0.003 0.000 0.417 137 c C 0.954 174.916 174.090 -0.212 0.000 1.304 137 c CA 0.132 56.091 56.329 -0.616 0.000 2.035 137 c CB -0.376 41.524 42.510 -1.017 0.000 2.673 137 c HN 0.881 nan 8.230 nan 0.000 0.602 138 Q N 3.296 123.064 119.800 -0.054 0.000 2.073 138 Q HA 0.236 4.574 4.340 -0.003 0.000 0.215 138 Q C -0.034 176.080 176.000 0.191 0.000 0.776 138 Q CA -0.241 55.622 55.803 0.100 0.000 1.008 138 Q CB 0.342 29.209 28.738 0.215 0.000 1.196 138 Q HN 0.722 nan 8.270 nan 0.000 0.458 142 N N 1.498 120.179 118.700 -0.032 0.000 2.400 142 N HA 0.034 4.772 4.740 -0.003 0.000 0.278 142 N C 1.368 176.835 175.510 -0.072 0.000 1.247 142 N CA 0.822 53.847 53.050 -0.042 0.000 0.970 142 N CB 0.887 39.354 38.487 -0.034 0.000 1.312 142 N HN 0.937 nan 8.380 nan 0.000 0.488 143 T N -0.290 114.227 114.554 -0.061 0.000 3.025 143 T HA -0.090 4.258 4.350 -0.003 0.000 0.270 143 T C 0.915 175.558 174.700 -0.094 0.000 1.126 143 T CA 0.798 62.856 62.100 -0.071 0.000 1.105 143 T CB 0.126 68.967 68.868 -0.046 0.000 0.884 143 T HN 0.264 nan 8.240 nan 0.000 0.522 144 D N 2.495 122.840 120.400 -0.092 0.000 2.183 144 D HA -0.023 4.615 4.640 -0.003 0.000 0.203 144 D C 1.417 177.559 176.300 -0.264 0.000 0.969 144 D CA 1.303 55.247 54.000 -0.093 0.000 0.842 144 D CB -0.132 40.651 40.800 -0.028 0.000 0.957 144 D HN 0.799 nan 8.370 nan 0.000 0.484 145 N N -1.121 117.350 118.700 -0.381 0.000 2.039 145 N HA 0.090 4.828 4.740 -0.003 0.000 0.228 145 N C -0.414 174.762 175.510 -0.556 0.000 1.369 145 N CA -0.191 52.363 53.050 -0.826 0.000 0.806 145 N CB 0.679 38.882 38.487 -0.473 0.000 1.190 145 N HN -0.070 nan 8.380 nan 0.000 0.506 146 E N -0.095 119.927 120.200 -0.297 0.000 2.343 146 E HA 0.621 4.969 4.350 -0.003 0.000 0.270 146 E C -1.619 174.906 176.600 -0.124 0.000 0.895 146 E CA -1.154 55.149 56.400 -0.163 0.000 0.767 146 E CB 3.319 32.974 29.700 -0.076 0.000 1.248 146 E HN -0.062 nan 8.360 nan 0.000 0.440 147 V N 1.160 121.029 119.914 -0.076 0.000 2.962 147 V HA 0.378 4.496 4.120 -0.003 0.000 0.313 147 V C -0.491 175.591 176.094 -0.020 0.000 1.099 147 V CA -0.641 61.630 62.300 -0.049 0.000 0.971 147 V CB 1.830 33.630 31.823 -0.038 0.000 1.028 147 V HN 1.011 nan 8.190 nan 0.000 0.430 151 V N 3.290 123.159 119.914 -0.076 0.000 2.284 151 V HA 0.445 4.563 4.120 -0.003 0.000 0.274 151 V C 0.297 176.351 176.094 -0.067 0.000 1.023 151 V CA -0.485 61.784 62.300 -0.052 0.000 0.808 151 V CB 0.537 32.342 31.823 -0.029 0.000 1.035 151 V HN 0.807 nan 8.190 nan 0.000 0.445 152 E N 3.419 123.579 120.200 -0.067 0.000 2.340 152 E HA -0.215 4.133 4.350 -0.003 0.000 0.240 152 E C 1.234 177.788 176.600 -0.076 0.000 1.154 152 E CA 0.725 57.090 56.400 -0.059 0.000 0.717 152 E CB -1.331 28.346 29.700 -0.039 0.000 1.250 152 E HN 1.477 nan 8.360 nan 0.000 0.386 153 G N -1.855 106.875 108.800 -0.117 0.000 2.199 153 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.254 153 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.254 153 G C 0.354 175.148 174.900 -0.176 0.000 0.982 153 G CA 0.329 45.348 45.100 -0.135 0.000 0.632 153 G HN 1.125 nan 8.290 nan 0.000 0.529 154 V N -2.520 117.289 119.914 -0.174 0.000 2.680 154 V HA 0.881 4.999 4.120 -0.003 0.000 0.309 154 V C 0.370 176.346 176.094 -0.196 0.000 1.052 154 V CA -2.180 60.021 62.300 -0.166 0.000 0.908 154 V CB 1.423 33.206 31.823 -0.065 0.000 1.001 154 V HN 0.232 nan 8.190 nan 0.000 0.431 158 Q N 0.792 120.587 119.800 -0.009 0.000 2.413 158 Q HA 0.495 4.833 4.340 -0.003 0.000 0.276 158 Q C -0.550 175.441 176.000 -0.015 0.000 1.099 158 Q CA -0.643 55.146 55.803 -0.024 0.000 0.814 158 Q CB 2.258 30.984 28.738 -0.020 0.000 1.379 158 Q HN 0.824 nan 8.270 nan 0.000 0.436 159 c N 2.090 120.699 118.600 0.014 0.000 2.538 159 c HA 0.032 4.600 4.570 -0.003 0.000 0.408 159 c C 1.096 175.193 174.090 0.012 0.000 1.421 159 c CA -0.147 56.200 56.329 0.030 0.000 1.642 159 c CB -1.151 41.454 42.510 0.159 0.000 2.553 159 c HN 0.732 nan 8.230 nan 0.000 0.604 160 M N 2.243 121.775 119.600 -0.112 0.000 2.252 160 M HA 0.015 4.493 4.480 -0.003 0.000 0.321 160 M C 0.798 177.232 176.300 0.224 0.000 1.070 160 M CA 0.801 56.084 55.300 -0.029 0.000 1.143 160 M CB 0.204 32.651 32.600 -0.254 0.000 1.498 160 M HN 0.719 nan 8.290 nan 0.000 0.445 161 E N 0.938 121.247 120.200 0.182 0.000 2.415 161 E HA 0.159 4.507 4.350 -0.003 0.000 0.260 161 E C 0.802 177.546 176.600 0.240 0.000 1.016 161 E CA 0.872 57.379 56.400 0.179 0.000 0.924 161 E CB 0.170 29.933 29.700 0.106 0.000 0.961 161 E HN 0.816 nan 8.360 nan 0.000 0.459 162 G N 4.130 113.035 108.800 0.174 0.000 2.316 162 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.203 162 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.203 162 G C -0.136 174.713 174.900 -0.085 0.000 0.999 162 G CA -0.262 44.852 45.100 0.023 0.000 0.649 162 G HN 0.499 nan 8.290 nan 0.000 0.489 163 F N 2.548 122.519 119.950 0.035 0.000 2.399 163 F HA 0.611 5.137 4.527 -0.003 0.000 0.334 163 F C 0.872 176.709 175.800 0.062 0.000 1.097 163 F CA -0.315 57.711 58.000 0.044 0.000 1.076 163 F CB 1.856 40.886 39.000 0.049 0.000 1.162 163 F HN -0.024 nan 8.300 nan 0.000 0.495 164 T N 2.244 116.919 114.554 0.203 0.000 2.928 164 T HA 0.344 4.692 4.350 -0.003 0.000 0.284 164 T C -1.035 173.796 174.700 0.217 0.000 1.008 164 T CA -0.478 61.724 62.100 0.169 0.000 1.057 164 T CB 1.298 70.218 68.868 0.086 0.000 1.018 164 T HN 0.347 nan 8.240 nan 0.000 0.493 165 F N 2.253 122.242 119.950 0.065 0.000 2.410 165 F HA 0.453 4.978 4.527 -0.003 0.000 0.349 165 F C 0.150 175.971 175.800 0.035 0.000 1.117 165 F CA -0.832 57.198 58.000 0.050 0.000 1.104 165 F CB 0.747 39.770 39.000 0.038 0.000 1.122 165 F HN 0.468 nan 8.300 nan 0.000 0.483 171 V N -0.016 119.744 119.914 -0.256 0.000 3.001 171 V HA 0.616 4.734 4.120 -0.003 0.000 0.314 171 V C 0.099 176.137 176.094 -0.094 0.000 1.099 171 V CA -0.722 61.522 62.300 -0.093 0.000 0.989 171 V CB 2.601 34.382 31.823 -0.069 0.000 1.040 171 V HN 0.233 nan 8.190 nan 0.000 0.434 172 c N 3.067 121.713 118.600 0.077 0.000 2.329 172 c HA 0.776 5.344 4.570 -0.003 0.000 0.329 172 c C -0.136 174.073 174.090 0.199 0.000 1.275 172 c CA -0.699 55.729 56.329 0.166 0.000 1.726 172 c CB 0.334 42.965 42.510 0.201 0.000 2.291 172 c HN 0.646 nan 8.230 nan 0.000 0.514 173 L N 2.547 123.895 121.223 0.209 0.000 2.322 173 L HA 0.645 4.983 4.340 -0.003 0.000 0.279 173 L C 1.100 178.088 176.870 0.197 0.000 1.036 173 L CA 0.471 55.415 54.840 0.173 0.000 0.807 173 L CB 0.725 42.815 42.059 0.051 0.000 1.226 173 L HN 0.921 nan 8.230 nan 0.000 0.433 174 G N 1.793 110.657 108.800 0.107 0.000 2.667 174 G HA2 0.456 4.414 3.960 -0.003 0.000 0.250 174 G HA3 0.456 4.414 3.960 -0.003 0.000 0.250 174 G C -2.189 172.526 174.900 -0.308 0.000 1.212 174 G CA -0.686 44.254 45.100 -0.267 0.000 0.874 174 G HN 0.477 nan 8.290 nan 0.000 0.561 175 P HA 0.000 nan 4.420 nan 0.000 0.216 175 P CA 0.000 62.950 63.100 -0.249 0.000 0.800 175 P CB 0.000 31.552 31.700 -0.247 0.000 0.726