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 1tf1_1_B DATA FIRST_RESID 6 DATA SEQUENCE YFQGHMDVLS VAGPFMRRLM LLSGETVNVA IRNGNEAVLI GQLECKSMVR DATA SEQUENCE MCAPLGSRLP LHASGAGKAL LYPLAEEELM SIILQTGLQQ FTPTTLVDMP DATA SEQUENCE TLLKDLEQAR ELGYTVDKEE HVVGLNCIAS AIYDDVGSVV AAISISGPSS DATA SEQUENCE RLTEDRFVSQ GELVRDTARD ISTALGLK 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.638 175.900 -0.437 0.000 1.272 6 Y CA 0.000 57.980 58.100 -0.199 0.000 1.940 6 Y CB 0.000 38.348 38.460 -0.186 0.000 1.050 7 F N 2.142 121.922 119.950 -0.284 0.000 2.134 7 F HA -0.203 4.332 4.527 0.013 0.000 0.299 7 F C 2.462 178.181 175.800 -0.136 0.000 1.097 7 F CA 2.506 60.349 58.000 -0.261 0.000 1.264 7 F CB -0.037 38.905 39.000 -0.096 0.000 1.001 7 F HN 0.160 nan 8.300 nan 0.000 0.479 8 Q N 0.597 120.337 119.800 -0.099 0.000 2.077 8 Q HA -0.099 4.249 4.340 0.014 0.000 0.206 8 Q C 2.395 178.303 176.000 -0.153 0.000 0.989 8 Q CA 2.328 58.058 55.803 -0.122 0.000 0.853 8 Q CB -1.293 27.426 28.738 -0.032 0.000 0.907 8 Q HN 0.425 nan 8.270 nan 0.000 0.418 9 G N -0.659 108.076 108.800 -0.108 0.000 2.446 9 G HA2 -0.301 3.668 3.960 0.014 0.000 0.217 9 G HA3 -0.301 3.668 3.960 0.014 0.000 0.217 9 G C 1.083 175.993 174.900 0.018 0.000 1.168 9 G CA 1.101 46.187 45.100 -0.024 0.000 0.771 9 G HN 0.647 nan 8.290 nan 0.000 0.551 10 H N -0.551 118.434 119.070 -0.142 0.000 2.289 10 H HA -0.085 4.480 4.556 0.015 0.000 0.296 10 H C 2.839 178.024 175.328 -0.237 0.000 1.091 10 H CA 1.196 57.133 56.048 -0.185 0.000 1.274 10 H CB -0.043 29.588 29.762 -0.219 0.000 1.364 10 H HN 0.188 nan 8.280 nan 0.000 0.490 11 M N 0.747 120.197 119.600 -0.250 0.000 2.159 11 M HA -0.158 4.331 4.480 0.014 0.000 0.263 11 M C 1.492 177.733 176.300 -0.099 0.000 1.063 11 M CA 1.185 56.351 55.300 -0.223 0.000 1.110 11 M CB -0.597 31.822 32.600 -0.302 0.000 1.374 11 M HN 0.268 nan 8.290 nan 0.000 0.411 12 D N 0.180 120.534 120.400 -0.076 0.000 2.117 12 D HA -0.098 4.551 4.640 0.014 0.000 0.197 12 D C 2.283 178.574 176.300 -0.015 0.000 0.987 12 D CA 1.020 55.001 54.000 -0.032 0.000 0.829 12 D CB -0.267 40.521 40.800 -0.020 0.000 0.961 12 D HN 0.139 nan 8.370 nan 0.000 0.460 13 V N 1.036 120.941 119.914 -0.016 0.000 2.295 13 V HA -0.215 3.914 4.120 0.014 0.000 0.246 13 V C 2.645 178.734 176.094 -0.008 0.000 1.049 13 V CA 1.195 63.486 62.300 -0.015 0.000 1.024 13 V CB -0.474 31.333 31.823 -0.026 0.000 0.648 13 V HN 0.199 nan 8.190 nan 0.000 0.447 14 L N 0.800 122.010 121.223 -0.021 0.000 2.083 14 L HA -0.158 4.190 4.340 0.014 0.000 0.209 14 L C 2.741 179.617 176.870 0.010 0.000 1.083 14 L CA 1.780 56.613 54.840 -0.011 0.000 0.752 14 L CB -0.799 41.244 42.059 -0.027 0.000 0.899 14 L HN 0.571 nan 8.230 nan 0.000 0.433 15 S N -0.079 115.623 115.700 0.004 0.000 2.399 15 S HA -0.141 4.337 4.470 0.014 0.000 0.231 15 S C 1.776 176.405 174.600 0.048 0.000 1.022 15 S CA 1.347 59.557 58.200 0.018 0.000 0.983 15 S CB -0.693 62.512 63.200 0.009 0.000 0.803 15 S HN 0.369 nan 8.310 nan 0.000 0.480 16 V N -1.399 118.557 119.914 0.070 0.000 3.125 16 V HA 0.545 4.674 4.120 0.014 0.000 0.249 16 V C 2.624 178.870 176.094 0.253 0.000 1.113 16 V CA 0.508 62.895 62.300 0.145 0.000 1.106 16 V CB -1.096 30.803 31.823 0.127 0.000 0.768 16 V HN 0.484 nan 8.190 nan 0.000 0.468 17 A N 1.847 124.767 122.820 0.166 0.000 1.933 17 A HA 0.053 4.382 4.320 0.014 0.000 0.218 17 A C 2.415 180.129 177.584 0.217 0.000 1.175 17 A CA 2.054 54.215 52.037 0.207 0.000 0.628 17 A CB -1.561 17.486 19.000 0.077 0.000 0.814 17 A HN 0.772 nan 8.150 nan 0.000 0.444 18 G N 0.622 109.485 108.800 0.105 0.000 2.808 18 G HA2 -0.326 3.643 3.960 0.014 0.000 0.225 18 G HA3 -0.326 3.643 3.960 0.014 0.000 0.225 18 G C -0.178 174.716 174.900 -0.011 0.000 1.210 18 G CA 1.627 46.750 45.100 0.038 0.000 0.777 18 G HN 0.510 nan 8.290 nan 0.000 0.640 19 P HA 0.000 nan 4.420 nan 0.000 0.218 19 P C 1.437 178.546 177.300 -0.318 0.000 1.149 19 P CA 0.810 63.746 63.100 -0.272 0.000 0.817 19 P CB -0.141 31.286 31.700 -0.454 0.000 0.785 20 F N -1.676 118.271 119.950 -0.006 0.000 2.206 20 F HA -0.023 4.513 4.527 0.014 0.000 0.298 20 F C 2.352 178.147 175.800 -0.009 0.000 1.090 20 F CA 1.156 59.152 58.000 -0.006 0.000 1.323 20 F CB -1.135 37.862 39.000 -0.005 0.000 1.028 20 F HN -0.186 nan 8.300 nan 0.000 0.492 21 M N -0.518 119.166 119.600 0.139 0.000 2.159 21 M HA -0.182 4.306 4.480 0.014 0.000 0.263 21 M C 2.259 178.578 176.300 0.032 0.000 1.063 21 M CA 1.452 56.795 55.300 0.073 0.000 1.110 21 M CB -0.364 32.265 32.600 0.049 0.000 1.374 21 M HN -0.061 nan 8.290 nan 0.000 0.411 22 R N 0.811 121.313 120.500 0.003 0.000 2.073 22 R HA -0.120 4.229 4.340 0.014 0.000 0.234 22 R C 2.128 178.422 176.300 -0.010 0.000 1.134 22 R CA 1.808 57.900 56.100 -0.014 0.000 0.952 22 R CB -0.428 29.848 30.300 -0.039 0.000 0.850 22 R HN 0.290 nan 8.270 nan 0.000 0.433 23 R N -0.273 120.219 120.500 -0.012 0.000 2.075 23 R HA -0.111 4.238 4.340 0.014 0.000 0.232 23 R C 2.067 178.380 176.300 0.021 0.000 1.126 23 R CA 1.622 57.722 56.100 -0.001 0.000 0.963 23 R CB -0.482 29.819 30.300 0.001 0.000 0.858 23 R HN 0.323 nan 8.270 nan 0.000 0.435 24 L N 0.511 121.758 121.223 0.041 0.000 2.083 24 L HA -0.125 4.224 4.340 0.014 0.000 0.209 24 L C 2.016 178.896 176.870 0.016 0.000 1.083 24 L CA 1.641 56.501 54.840 0.034 0.000 0.752 24 L CB -0.285 41.801 42.059 0.046 0.000 0.899 24 L HN 0.252 nan 8.230 nan 0.000 0.433 25 M N -1.295 118.313 119.600 0.013 0.000 2.086 25 M HA -0.166 4.323 4.480 0.014 0.000 0.261 25 M C 2.230 178.532 176.300 0.003 0.000 1.067 25 M CA 1.560 56.864 55.300 0.006 0.000 1.116 25 M CB -1.293 31.309 32.600 0.003 0.000 1.348 25 M HN 0.240 nan 8.290 nan 0.000 0.407 26 L N -0.075 121.148 121.223 0.001 0.000 2.017 26 L HA -0.116 4.232 4.340 0.014 0.000 0.208 26 L C 2.416 179.287 176.870 0.001 0.000 1.073 26 L CA 1.565 56.404 54.840 -0.001 0.000 0.745 26 L CB -1.360 40.696 42.059 -0.005 0.000 0.894 26 L HN 0.258 nan 8.230 nan 0.000 0.432 27 L N -1.126 120.099 121.223 0.004 0.000 2.217 27 L HA -0.119 4.230 4.340 0.014 0.000 0.211 27 L C 2.412 179.284 176.870 0.002 0.000 1.107 27 L CA 1.180 56.022 54.840 0.004 0.000 0.783 27 L CB -0.419 41.645 42.059 0.007 0.000 0.919 27 L HN 0.423 nan 8.230 nan 0.000 0.442 28 S N -1.304 114.398 115.700 0.003 0.000 2.470 28 S HA 0.124 4.603 4.470 0.014 0.000 0.222 28 S C 1.644 176.247 174.600 0.005 0.000 1.024 28 S CA 0.477 58.678 58.200 0.003 0.000 0.931 28 S CB 0.518 63.719 63.200 0.001 0.000 0.791 28 S HN 0.437 nan 8.310 nan 0.000 0.513 29 G N 0.837 109.639 108.800 0.003 0.000 2.148 29 G HA2 -0.174 3.795 3.960 0.014 0.000 0.254 29 G HA3 -0.174 3.795 3.960 0.014 0.000 0.254 29 G C -0.210 174.692 174.900 0.004 0.000 0.981 29 G CA 0.468 45.570 45.100 0.003 0.000 0.670 29 G HN 0.559 nan 8.290 nan 0.000 0.528 30 E N -0.288 119.914 120.200 0.004 0.000 2.359 30 E HA 0.555 4.914 4.350 0.014 0.000 0.266 30 E C 0.076 176.676 176.600 0.000 0.000 0.920 30 E CA -0.538 55.864 56.400 0.003 0.000 0.788 30 E CB 0.789 30.492 29.700 0.005 0.000 1.279 30 E HN 0.058 nan 8.360 nan 0.000 0.438 31 T N 0.643 115.196 114.554 -0.002 0.000 2.928 31 T HA 0.154 4.512 4.350 0.014 0.000 0.305 31 T C -0.038 174.659 174.700 -0.006 0.000 1.035 31 T CA -0.032 62.066 62.100 -0.004 0.000 1.145 31 T CB 0.422 69.287 68.868 -0.006 0.000 0.963 31 T HN 0.182 nan 8.240 nan 0.000 0.545 32 V N 5.266 125.177 119.914 -0.005 0.000 2.435 32 V HA 0.533 4.661 4.120 0.014 0.000 0.290 32 V C -0.683 175.405 176.094 -0.011 0.000 1.030 32 V CA -0.757 61.540 62.300 -0.005 0.000 0.881 32 V CB 1.387 33.212 31.823 0.004 0.000 0.983 32 V HN 0.839 nan 8.190 nan 0.000 0.445 33 N N 4.183 122.872 118.700 -0.019 0.000 2.240 33 N HA 0.613 5.361 4.740 0.014 0.000 0.302 33 N C -1.477 174.008 175.510 -0.040 0.000 1.106 33 N CA -0.351 52.681 53.050 -0.029 0.000 0.778 33 N CB 2.355 40.822 38.487 -0.034 0.000 1.431 33 N HN 0.453 nan 8.380 nan 0.000 0.479 34 V N 0.771 120.654 119.914 -0.051 0.000 2.444 34 V HA 0.787 4.916 4.120 0.014 0.000 0.294 34 V C -0.341 175.695 176.094 -0.096 0.000 1.022 34 V CA -0.642 61.616 62.300 -0.071 0.000 0.850 34 V CB 1.239 33.025 31.823 -0.062 0.000 0.992 34 V HN 0.858 nan 8.190 nan 0.000 0.426 35 A N 5.377 128.127 122.820 -0.118 0.000 2.423 35 A HA 1.036 5.365 4.320 0.014 0.000 0.304 35 A C -1.004 176.475 177.584 -0.174 0.000 1.104 35 A CA -0.573 51.381 52.037 -0.138 0.000 0.757 35 A CB 1.791 20.721 19.000 -0.118 0.000 1.313 35 A HN 1.035 nan 8.150 nan 0.000 0.423 36 I N -1.992 118.457 120.570 -0.203 0.000 3.002 36 I HA 0.709 4.888 4.170 0.014 0.000 0.310 36 I C -0.176 175.852 176.117 -0.148 0.000 1.087 36 I CA -0.921 60.251 61.300 -0.213 0.000 1.017 36 I CB 1.706 39.461 38.000 -0.408 0.000 1.226 36 I HN 0.597 nan 8.210 nan 0.000 0.443 37 R N 2.953 123.382 120.500 -0.118 0.000 2.265 37 R HA 0.439 4.788 4.340 0.014 0.000 0.319 37 R C -1.246 175.010 176.300 -0.073 0.000 1.006 37 R CA -0.290 55.751 56.100 -0.098 0.000 0.880 37 R CB 0.459 30.692 30.300 -0.112 0.000 1.077 37 R HN 0.943 nan 8.270 nan 0.000 0.454 38 N N 2.297 120.970 118.700 -0.046 0.000 2.503 38 N HA 0.113 4.862 4.740 0.014 0.000 0.287 38 N C -0.489 175.018 175.510 -0.006 0.000 1.096 38 N CA 0.491 53.535 53.050 -0.009 0.000 0.936 38 N CB 1.749 40.260 38.487 0.041 0.000 1.570 38 N HN 0.782 nan 8.380 nan 0.000 0.504 39 G N 3.424 112.223 108.800 -0.002 0.000 2.272 39 G HA2 -0.294 3.675 3.960 0.014 0.000 0.280 39 G HA3 -0.294 3.675 3.960 0.014 0.000 0.280 39 G C 0.298 175.198 174.900 -0.001 0.000 1.067 39 G CA 0.398 45.502 45.100 0.005 0.000 0.902 39 G HN 0.887 nan 8.290 nan 0.000 0.500 40 N N -1.048 117.644 118.700 -0.013 0.000 2.678 40 N HA -0.172 4.577 4.740 0.014 0.000 0.249 40 N C 0.315 175.822 175.510 -0.005 0.000 1.119 40 N CA 2.194 55.237 53.050 -0.011 0.000 0.718 40 N CB -0.543 37.944 38.487 -0.000 0.000 1.060 40 N HN 0.933 nan 8.380 nan 0.000 0.552 41 E N -1.004 119.186 120.200 -0.017 0.000 2.410 41 E HA 0.714 5.073 4.350 0.014 0.000 0.269 41 E C -0.795 175.772 176.600 -0.054 0.000 0.937 41 E CA -0.817 55.567 56.400 -0.026 0.000 0.793 41 E CB 1.640 31.332 29.700 -0.014 0.000 1.314 41 E HN 0.182 nan 8.360 nan 0.000 0.447 42 A N 1.314 124.087 122.820 -0.079 0.000 2.260 42 A HA 0.509 4.838 4.320 0.014 0.000 0.308 42 A C -0.687 176.845 177.584 -0.086 0.000 1.254 42 A CA -0.447 51.531 52.037 -0.098 0.000 0.874 42 A CB 0.383 19.310 19.000 -0.123 0.000 1.153 42 A HN 0.241 nan 8.150 nan 0.000 0.527 43 V N 4.255 124.116 119.914 -0.087 0.000 2.459 43 V HA 0.286 4.415 4.120 0.014 0.000 0.295 43 V C 0.064 176.105 176.094 -0.087 0.000 1.029 43 V CA -0.483 61.774 62.300 -0.071 0.000 0.874 43 V CB 1.485 33.275 31.823 -0.056 0.000 0.985 43 V HN 0.774 nan 8.190 nan 0.000 0.438 44 L N 6.077 127.262 121.223 -0.064 0.000 2.361 44 L HA 0.364 4.713 4.340 0.014 0.000 0.278 44 L C 0.894 177.728 176.870 -0.060 0.000 1.113 44 L CA 0.136 54.938 54.840 -0.063 0.000 0.849 44 L CB 0.587 42.622 42.059 -0.040 0.000 1.155 44 L HN 0.798 nan 8.230 nan 0.000 0.452 45 I N -0.794 119.726 120.570 -0.083 0.000 4.154 45 I HA 0.479 4.658 4.170 0.014 0.000 0.334 45 I C 0.622 176.709 176.117 -0.049 0.000 1.371 45 I CA -0.207 61.051 61.300 -0.071 0.000 1.110 45 I CB 0.844 38.764 38.000 -0.134 0.000 1.085 45 I HN 0.472 nan 8.210 nan 0.000 0.398 46 G N 1.191 109.962 108.800 -0.048 0.000 2.706 46 G HA2 0.645 4.614 3.960 0.014 0.000 0.297 46 G HA3 0.645 4.614 3.960 0.014 0.000 0.297 46 G C -1.944 172.942 174.900 -0.023 0.000 1.403 46 G CA -0.403 44.679 45.100 -0.030 0.000 0.954 46 G HN 0.215 nan 8.290 nan 0.000 0.500 47 Q N 0.392 120.185 119.800 -0.013 0.000 2.403 47 Q HA 0.488 4.836 4.340 0.014 0.000 0.267 47 Q C -2.403 173.595 176.000 -0.005 0.000 0.991 47 Q CA -0.817 54.980 55.803 -0.010 0.000 0.906 47 Q CB 2.556 31.288 28.738 -0.011 0.000 1.422 47 Q HN 0.610 nan 8.270 nan 0.000 0.400 48 L N 3.234 124.455 121.223 -0.003 0.000 2.415 48 L HA 0.480 4.829 4.340 0.014 0.000 0.268 48 L C -1.035 175.834 176.870 -0.002 0.000 0.984 48 L CA 0.079 54.918 54.840 -0.002 0.000 0.853 48 L CB 1.712 43.771 42.059 0.001 0.000 1.215 48 L HN 0.648 nan 8.230 nan 0.000 0.419 49 E N 3.024 123.222 120.200 -0.003 0.000 2.390 49 E HA 0.277 4.636 4.350 0.014 0.000 0.261 49 E C 0.136 176.734 176.600 -0.003 0.000 1.076 49 E CA -0.346 56.052 56.400 -0.003 0.000 0.905 49 E CB 0.869 30.567 29.700 -0.003 0.000 0.984 49 E HN 0.810 nan 8.360 nan 0.000 0.427 50 C N 0.849 120.148 119.300 -0.002 0.000 2.560 50 C HA 0.226 4.695 4.460 0.014 0.000 0.334 50 C C 1.337 176.326 174.990 -0.002 0.000 1.404 50 C CA -0.542 58.475 59.018 -0.002 0.000 2.410 50 C CB 0.201 27.941 27.740 -0.001 0.000 2.268 50 C HN 0.788 nan 8.230 nan 0.000 0.673 51 K N 0.376 120.775 120.400 -0.002 0.000 2.314 51 K HA 0.040 4.369 4.320 0.014 0.000 0.198 51 K C 1.199 177.798 176.600 -0.002 0.000 1.045 51 K CA 0.522 56.807 56.287 -0.002 0.000 0.988 51 K CB -0.100 32.398 32.500 -0.003 0.000 0.783 51 K HN 0.680 nan 8.250 nan 0.000 0.484 52 S N 1.492 117.191 115.700 -0.002 0.000 2.552 52 S HA -0.043 4.436 4.470 0.014 0.000 0.289 52 S C 1.197 175.796 174.600 -0.002 0.000 1.304 52 S CA -0.398 57.801 58.200 -0.002 0.000 1.063 52 S CB 0.403 63.602 63.200 -0.001 0.000 0.848 52 S HN 0.273 nan 8.310 nan 0.000 0.499 53 M N 3.990 123.589 119.600 -0.002 0.000 2.630 53 M HA 0.249 4.738 4.480 0.014 0.000 0.254 53 M C 0.357 176.655 176.300 -0.003 0.000 1.092 53 M CA 0.458 55.757 55.300 -0.002 0.000 1.087 53 M CB -0.203 32.396 32.600 -0.002 0.000 1.453 53 M HN 0.323 nan 8.290 nan 0.000 0.509 54 V N 3.304 123.216 119.914 -0.002 0.000 2.378 54 V HA 0.678 4.806 4.120 0.014 0.000 0.288 54 V C -0.550 175.542 176.094 -0.002 0.000 1.016 54 V CA -0.444 61.854 62.300 -0.003 0.000 0.840 54 V CB 1.239 33.061 31.823 -0.002 0.000 0.994 54 V HN 0.748 nan 8.190 nan 0.000 0.431 55 R N 4.945 125.443 120.500 -0.004 0.000 2.855 55 R HA 0.421 4.769 4.340 0.014 0.000 0.274 55 R C -1.452 174.843 176.300 -0.008 0.000 0.997 55 R CA -1.014 55.083 56.100 -0.004 0.000 0.856 55 R CB 1.135 31.433 30.300 -0.003 0.000 1.378 55 R HN 0.540 nan 8.270 nan 0.000 0.462 56 M N 2.088 121.684 119.600 -0.008 0.000 2.162 56 M HA 0.318 4.807 4.480 0.014 0.000 0.356 56 M C -0.504 175.790 176.300 -0.011 0.000 1.303 56 M CA -0.242 55.050 55.300 -0.012 0.000 1.116 56 M CB 0.354 32.946 32.600 -0.013 0.000 1.632 56 M HN 0.828 nan 8.290 nan 0.000 0.469 57 C N 3.254 122.547 119.300 -0.012 0.000 3.202 57 C HA 0.730 5.199 4.460 0.014 0.000 0.237 57 C C 0.494 175.480 174.990 -0.008 0.000 2.183 57 C CA -1.031 57.982 59.018 -0.009 0.000 1.352 57 C CB -1.368 26.368 27.740 -0.007 0.000 2.502 57 C HN 0.928 nan 8.230 nan 0.000 0.524 58 A N 3.066 125.880 122.820 -0.009 0.000 2.477 58 A HA 0.627 4.956 4.320 0.014 0.000 0.246 58 A C -1.623 175.958 177.584 -0.004 0.000 1.078 58 A CA -0.420 51.614 52.037 -0.006 0.000 0.770 58 A CB 0.100 19.098 19.000 -0.004 0.000 1.011 58 A HN 0.645 nan 8.150 nan 0.000 0.494 59 P HA 0.200 nan 4.420 nan 0.000 0.274 59 P C -0.219 177.081 177.300 -0.001 0.000 1.237 59 P CA -0.299 62.801 63.100 0.000 0.000 0.793 59 P CB 0.575 32.277 31.700 0.004 0.000 0.977 60 L N 0.635 121.858 121.223 0.000 0.000 2.499 60 L HA 0.133 4.482 4.340 0.014 0.000 0.281 60 L C 1.884 178.756 176.870 0.003 0.000 1.234 60 L CA 1.430 56.269 54.840 -0.001 0.000 0.839 60 L CB -0.709 41.352 42.059 0.004 0.000 1.104 60 L HN 0.891 nan 8.230 nan 0.000 0.500 61 G N 1.420 110.219 108.800 -0.001 0.000 2.217 61 G HA2 -0.264 3.704 3.960 0.014 0.000 0.246 61 G HA3 -0.264 3.704 3.960 0.014 0.000 0.246 61 G C 0.377 175.278 174.900 0.002 0.000 0.990 61 G CA 0.128 45.231 45.100 0.005 0.000 0.627 61 G HN 0.559 nan 8.290 nan 0.000 0.522 62 S N 1.140 116.839 115.700 -0.002 0.000 2.560 62 S HA 0.447 4.926 4.470 0.014 0.000 0.284 62 S C 0.689 175.284 174.600 -0.009 0.000 1.327 62 S CA 0.087 58.288 58.200 0.001 0.000 1.055 62 S CB 0.657 63.859 63.200 0.004 0.000 0.868 62 S HN 0.531 nan 8.310 nan 0.000 0.506 63 R N 2.012 122.511 120.500 -0.002 0.000 2.393 63 R HA 0.585 4.934 4.340 0.014 0.000 0.310 63 R C -0.753 175.522 176.300 -0.042 0.000 0.968 63 R CA -0.490 55.599 56.100 -0.019 0.000 0.867 63 R CB 0.825 31.125 30.300 -0.000 0.000 1.124 63 R HN 0.478 nan 8.270 nan 0.000 0.450 64 L N 3.525 124.686 121.223 -0.104 0.000 2.323 64 L HA 0.597 4.945 4.340 0.014 0.000 0.265 64 L C -2.208 174.491 176.870 -0.285 0.000 1.012 64 L CA -2.611 52.082 54.840 -0.244 0.000 0.820 64 L CB 2.280 44.185 42.059 -0.258 0.000 1.334 64 L HN 0.364 nan 8.230 nan 0.000 0.427 65 P HA 0.075 nan 4.420 nan 0.000 0.276 65 P C 0.271 177.427 177.300 -0.241 0.000 1.230 65 P CA -0.474 62.454 63.100 -0.286 0.000 0.776 65 P CB 1.454 32.899 31.700 -0.425 0.000 0.888 66 L N 3.097 124.296 121.223 -0.039 0.000 2.093 66 L HA -0.149 4.199 4.340 0.014 0.000 0.208 66 L C 2.460 179.329 176.870 -0.002 0.000 1.085 66 L CA 1.957 56.780 54.840 -0.029 0.000 0.755 66 L CB -1.895 40.174 42.059 0.018 0.000 0.904 66 L HN 0.598 nan 8.230 nan 0.000 0.435 67 H N -2.336 116.715 119.070 -0.032 0.000 2.548 67 H HA 0.273 4.837 4.556 0.013 0.000 0.268 67 H C 1.449 176.778 175.328 0.001 0.000 0.975 67 H CA 0.941 56.991 56.048 0.002 0.000 1.195 67 H CB 0.106 29.893 29.762 0.042 0.000 1.397 67 H HN 0.222 nan 8.280 nan 0.000 0.572 68 A N 0.898 123.361 122.820 -0.596 0.000 2.287 68 A HA 0.230 4.559 4.320 0.014 0.000 0.214 68 A C 1.027 178.414 177.584 -0.329 0.000 1.228 68 A CA 0.276 52.028 52.037 -0.475 0.000 0.939 68 A CB 0.203 18.821 19.000 -0.637 0.000 0.992 68 A HN 0.440 nan 8.150 nan 0.000 0.502 69 S N -1.463 114.021 115.700 -0.360 0.000 2.593 69 S HA 0.559 5.038 4.470 0.014 0.000 0.297 69 S C 1.230 175.746 174.600 -0.140 0.000 1.112 69 S CA 0.084 58.136 58.200 -0.246 0.000 1.043 69 S CB 1.398 64.390 63.200 -0.347 0.000 1.054 69 S HN 0.507 nan 8.310 nan 0.000 0.516 70 G N 1.075 109.822 108.800 -0.088 0.000 2.421 70 G HA2 -0.032 3.937 3.960 0.014 0.000 0.216 70 G HA3 -0.032 3.937 3.960 0.014 0.000 0.216 70 G C 1.510 176.377 174.900 -0.055 0.000 1.171 70 G CA 0.779 45.844 45.100 -0.057 0.000 0.775 70 G HN 1.127 nan 8.290 nan 0.000 0.543 71 A N 0.867 123.640 122.820 -0.077 0.000 1.902 71 A HA 0.140 4.468 4.320 0.014 0.000 0.217 71 A C 2.709 180.227 177.584 -0.110 0.000 1.181 71 A CA 2.160 54.144 52.037 -0.090 0.000 0.623 71 A CB -1.102 17.841 19.000 -0.095 0.000 0.818 71 A HN 0.544 nan 8.150 nan 0.000 0.443 72 G N -0.345 108.381 108.800 -0.124 0.000 2.421 72 G HA2 -0.245 3.724 3.960 0.014 0.000 0.216 72 G HA3 -0.245 3.724 3.960 0.014 0.000 0.216 72 G C 1.674 176.522 174.900 -0.087 0.000 1.171 72 G CA 1.146 46.174 45.100 -0.121 0.000 0.775 72 G HN 0.568 nan 8.290 nan 0.000 0.543 73 K N 0.541 120.908 120.400 -0.055 0.000 2.147 73 K HA 0.078 4.407 4.320 0.014 0.000 0.205 73 K C 2.829 179.439 176.600 0.017 0.000 1.049 73 K CA 0.902 57.195 56.287 0.010 0.000 0.936 73 K CB -0.164 32.361 32.500 0.042 0.000 0.722 73 K HN 0.279 nan 8.250 nan 0.000 0.446 74 A N 0.853 123.646 122.820 -0.044 0.000 2.015 74 A HA -0.079 4.250 4.320 0.014 0.000 0.219 74 A C 1.956 179.251 177.584 -0.483 0.000 1.163 74 A CA 1.079 52.972 52.037 -0.240 0.000 0.646 74 A CB -0.392 18.544 19.000 -0.107 0.000 0.806 74 A HN 0.162 nan 8.150 nan 0.000 0.448 75 L N -0.915 120.139 121.223 -0.281 0.000 2.240 75 L HA -0.020 4.329 4.340 0.014 0.000 0.211 75 L C 2.224 178.961 176.870 -0.222 0.000 1.106 75 L CA 0.502 55.186 54.840 -0.260 0.000 0.793 75 L CB -0.234 41.718 42.059 -0.178 0.000 0.927 75 L HN 0.357 nan 8.230 nan 0.000 0.446 76 L N -1.455 119.670 121.223 -0.162 0.000 2.202 76 L HA -0.126 4.223 4.340 0.014 0.000 0.205 76 L C 2.636 179.487 176.870 -0.032 0.000 1.083 76 L CA 0.493 55.288 54.840 -0.074 0.000 0.790 76 L CB -0.650 41.406 42.059 -0.005 0.000 0.942 76 L HN 0.277 nan 8.230 nan 0.000 0.452 77 Y N 0.261 120.554 120.300 -0.013 0.000 2.384 77 Y HA -0.038 4.520 4.550 0.014 0.000 0.289 77 Y C -0.810 175.105 175.900 0.026 0.000 1.152 77 Y CA 0.138 58.238 58.100 0.000 0.000 1.258 77 Y CB -2.462 35.992 38.460 -0.010 0.000 0.979 77 Y HN 0.180 nan 8.280 nan 0.000 0.549 78 P HA 0.011 nan 4.420 nan 0.000 0.227 78 P C 0.100 177.458 177.300 0.095 0.000 1.161 78 P CA 0.720 63.902 63.100 0.137 0.000 0.788 78 P CB 0.120 31.877 31.700 0.095 0.000 0.822 79 L N -0.386 120.862 121.223 0.042 0.000 2.467 79 L HA 0.247 4.596 4.340 0.014 0.000 0.270 79 L C 0.927 177.821 176.870 0.039 0.000 1.205 79 L CA -1.040 53.818 54.840 0.030 0.000 0.828 79 L CB -0.164 41.898 42.059 0.005 0.000 1.101 79 L HN -0.061 nan 8.230 nan 0.000 0.479 80 A N 1.360 124.197 122.820 0.029 0.000 2.445 80 A HA 0.027 4.356 4.320 0.014 0.000 0.242 80 A C 1.234 178.831 177.584 0.022 0.000 1.075 80 A CA -0.135 51.917 52.037 0.025 0.000 0.777 80 A CB 0.191 19.202 19.000 0.019 0.000 1.013 80 A HN 0.963 nan 8.150 nan 0.000 0.493 81 E N 0.709 120.922 120.200 0.021 0.000 2.097 81 E HA -0.280 4.079 4.350 0.014 0.000 0.196 81 E C 1.691 178.299 176.600 0.013 0.000 1.000 81 E CA 1.946 58.357 56.400 0.018 0.000 0.804 81 E CB -0.004 29.706 29.700 0.015 0.000 0.740 81 E HN 0.892 nan 8.360 nan 0.000 0.454 82 E N -0.010 120.197 120.200 0.011 0.000 2.150 82 E HA -0.230 4.129 4.350 0.014 0.000 0.193 82 E C 1.906 178.509 176.600 0.006 0.000 0.985 82 E CA 1.183 57.587 56.400 0.007 0.000 0.814 82 E CB 0.020 29.724 29.700 0.007 0.000 0.752 82 E HN 0.115 nan 8.360 nan 0.000 0.466 83 E N 0.067 120.272 120.200 0.007 0.000 2.106 83 E HA -0.141 4.218 4.350 0.014 0.000 0.192 83 E C 1.771 178.371 176.600 0.001 0.000 0.984 83 E CA 0.615 57.018 56.400 0.004 0.000 0.806 83 E CB -0.187 29.516 29.700 0.005 0.000 0.750 83 E HN 0.236 nan 8.360 nan 0.000 0.458 84 L N -0.055 121.171 121.223 0.005 0.000 1.994 84 L HA -0.162 4.187 4.340 0.014 0.000 0.208 84 L C 2.152 179.023 176.870 0.002 0.000 1.071 84 L CA 1.610 56.454 54.840 0.006 0.000 0.745 84 L CB -0.737 41.332 42.059 0.017 0.000 0.892 84 L HN 0.266 nan 8.230 nan 0.000 0.431 85 M N -1.269 118.333 119.600 0.002 0.000 2.106 85 M HA -0.207 4.281 4.480 0.014 0.000 0.259 85 M C 2.605 178.901 176.300 -0.006 0.000 1.068 85 M CA 1.905 57.203 55.300 -0.003 0.000 1.100 85 M CB -1.819 30.780 32.600 -0.001 0.000 1.351 85 M HN 0.398 nan 8.290 nan 0.000 0.404 86 S N 0.239 115.937 115.700 -0.004 0.000 2.370 86 S HA -0.110 4.368 4.470 0.014 0.000 0.226 86 S C 1.952 176.547 174.600 -0.008 0.000 1.033 86 S CA 1.160 59.357 58.200 -0.005 0.000 1.011 86 S CB -0.197 63.002 63.200 -0.002 0.000 0.852 86 S HN 0.443 nan 8.310 nan 0.000 0.457 87 I N 1.182 121.746 120.570 -0.009 0.000 2.286 87 I HA -0.100 4.078 4.170 0.014 0.000 0.245 87 I C 2.065 178.173 176.117 -0.015 0.000 1.104 87 I CA 0.752 62.045 61.300 -0.011 0.000 1.397 87 I CB -0.276 37.718 38.000 -0.011 0.000 1.072 87 I HN 0.310 nan 8.210 nan 0.000 0.417 88 I N 0.314 120.873 120.570 -0.019 0.000 2.394 88 I HA -0.222 3.956 4.170 0.014 0.000 0.251 88 I C 2.398 178.487 176.117 -0.046 0.000 1.136 88 I CA 1.465 62.740 61.300 -0.040 0.000 1.425 88 I CB -0.995 36.982 38.000 -0.040 0.000 1.079 88 I HN 0.214 nan 8.210 nan 0.000 0.425 89 L N 0.244 121.449 121.223 -0.029 0.000 2.083 89 L HA -0.185 4.164 4.340 0.014 0.000 0.209 89 L C 2.571 179.426 176.870 -0.024 0.000 1.083 89 L CA 1.671 56.495 54.840 -0.026 0.000 0.752 89 L CB -0.813 41.236 42.059 -0.017 0.000 0.899 89 L HN 0.304 nan 8.230 nan 0.000 0.433 90 Q N -1.604 118.185 119.800 -0.019 0.000 2.137 90 Q HA -0.114 4.234 4.340 0.014 0.000 0.198 90 Q C 2.150 178.141 176.000 -0.015 0.000 0.960 90 Q CA 1.784 57.579 55.803 -0.013 0.000 0.847 90 Q CB -0.208 28.526 28.738 -0.007 0.000 0.915 90 Q HN 0.647 nan 8.270 nan 0.000 0.448 91 T N -2.565 111.976 114.554 -0.022 0.000 2.978 91 T HA 0.291 4.649 4.350 0.014 0.000 0.262 91 T C 1.082 175.751 174.700 -0.052 0.000 1.063 91 T CA 0.411 62.500 62.100 -0.019 0.000 1.140 91 T CB -0.085 68.781 68.868 -0.002 0.000 0.886 91 T HN 0.452 nan 8.240 nan 0.000 0.470 92 G N 0.794 109.539 108.800 -0.092 0.000 2.757 92 G HA2 -0.049 3.920 3.960 0.014 0.000 0.638 92 G HA3 -0.049 3.920 3.960 0.014 0.000 0.638 92 G C -0.637 174.100 174.900 -0.271 0.000 1.344 92 G CA -0.392 44.633 45.100 -0.125 0.000 0.855 92 G HN 0.617 nan 8.290 nan 0.000 0.537 93 L N 1.018 122.073 121.223 -0.279 0.000 2.732 93 L HA 0.317 4.666 4.340 0.014 0.000 0.246 93 L C 0.953 177.714 176.870 -0.182 0.000 1.407 93 L CA -0.360 54.205 54.840 -0.458 0.000 0.861 93 L CB 1.004 42.925 42.059 -0.229 0.000 1.161 93 L HN 0.750 nan 8.230 nan 0.000 0.510 94 Q N 1.979 121.718 119.800 -0.102 0.000 2.315 94 Q HA -0.019 4.330 4.340 0.014 0.000 0.289 94 Q C -0.064 175.889 176.000 -0.078 0.000 1.044 94 Q CA 0.345 56.080 55.803 -0.113 0.000 0.920 94 Q CB 0.894 29.465 28.738 -0.278 0.000 1.214 94 Q HN 0.433 nan 8.270 nan 0.000 0.392 95 Q N 3.347 123.044 119.800 -0.171 0.000 2.294 95 Q HA 0.140 4.488 4.340 0.014 0.000 0.257 95 Q C -0.869 174.984 176.000 -0.245 0.000 0.955 95 Q CA -0.155 55.605 55.803 -0.072 0.000 0.936 95 Q CB 0.585 29.312 28.738 -0.017 0.000 1.188 95 Q HN 0.771 nan 8.270 nan 0.000 0.420 96 F N 1.166 121.167 119.950 0.086 0.000 2.622 96 F HA 0.153 4.681 4.527 0.001 0.000 0.288 96 F C 1.013 176.839 175.800 0.044 0.000 1.120 96 F CA 0.330 58.375 58.000 0.075 0.000 1.423 96 F CB 0.940 40.012 39.000 0.119 0.000 1.127 96 F HN 0.613 nan 8.300 nan 0.000 0.588 97 T N -3.750 110.932 114.554 0.213 0.000 2.812 97 T HA 0.316 4.675 4.350 0.014 0.000 0.294 97 T C -2.356 172.399 174.700 0.091 0.000 1.159 97 T CA -1.689 60.486 62.100 0.125 0.000 1.008 97 T CB 1.685 70.620 68.868 0.112 0.000 1.289 97 T HN -0.322 nan 8.240 nan 0.000 0.514 98 P HA 0.016 nan 4.420 nan 0.000 0.226 98 P C 1.189 178.525 177.300 0.059 0.000 1.153 98 P CA 1.109 64.241 63.100 0.053 0.000 0.777 98 P CB -0.302 31.422 31.700 0.041 0.000 0.794 99 T N -5.483 109.113 114.554 0.070 0.000 3.069 99 T HA 0.099 4.458 4.350 0.014 0.000 0.252 99 T C 0.723 175.472 174.700 0.081 0.000 1.053 99 T CA -0.155 61.986 62.100 0.069 0.000 0.964 99 T CB -1.144 67.763 68.868 0.064 0.000 1.005 99 T HN -0.103 nan 8.240 nan 0.000 0.532 100 T N 3.674 118.293 114.554 0.108 0.000 2.933 100 T HA 0.220 4.579 4.350 0.014 0.000 0.306 100 T C 0.254 175.029 174.700 0.125 0.000 1.045 100 T CA -0.055 62.127 62.100 0.136 0.000 1.143 100 T CB 0.127 69.126 68.868 0.218 0.000 1.003 100 T HN 0.337 nan 8.240 nan 0.000 0.540 101 L N 4.236 125.534 121.223 0.125 0.000 2.385 101 L HA 0.229 4.578 4.340 0.014 0.000 0.281 101 L C 1.256 178.226 176.870 0.166 0.000 1.106 101 L CA -0.343 54.568 54.840 0.118 0.000 0.856 101 L CB 0.378 42.497 42.059 0.099 0.000 1.186 101 L HN 0.615 nan 8.230 nan 0.000 0.453 102 V N -1.633 118.349 119.914 0.113 0.000 3.432 102 V HA 0.234 4.363 4.120 0.014 0.000 0.298 102 V C 0.115 176.236 176.094 0.045 0.000 1.464 102 V CA -0.252 62.103 62.300 0.091 0.000 1.046 102 V CB 0.625 32.491 31.823 0.072 0.000 0.887 102 V HN 0.690 nan 8.190 nan 0.000 0.441 103 D N 0.414 120.841 120.400 0.045 0.000 2.373 103 D HA 0.400 5.049 4.640 0.014 0.000 0.227 103 D C 1.031 177.348 176.300 0.027 0.000 1.091 103 D CA -0.525 53.491 54.000 0.027 0.000 0.840 103 D CB 1.816 42.632 40.800 0.026 0.000 1.060 103 D HN 0.055 nan 8.370 nan 0.000 0.502 104 M N 5.707 125.316 119.600 0.016 0.000 2.082 104 M HA -0.036 4.453 4.480 0.014 0.000 0.258 104 M C -1.379 174.931 176.300 0.017 0.000 1.069 104 M CA 1.690 56.998 55.300 0.015 0.000 1.102 104 M CB -1.000 31.602 32.600 0.004 0.000 1.336 104 M HN 0.413 nan 8.290 nan 0.000 0.404 105 P HA -0.085 nan 4.420 nan 0.000 0.216 105 P C 1.343 178.653 177.300 0.016 0.000 1.153 105 P CA 1.766 64.873 63.100 0.013 0.000 0.848 105 P CB -0.249 31.457 31.700 0.010 0.000 0.787 106 T N 0.349 114.915 114.554 0.020 0.000 2.821 106 T HA -0.099 4.260 4.350 0.014 0.000 0.267 106 T C 1.650 176.367 174.700 0.028 0.000 1.046 106 T CA 0.730 62.844 62.100 0.023 0.000 1.139 106 T CB -0.834 68.050 68.868 0.028 0.000 0.871 106 T HN 0.007 nan 8.240 nan 0.000 0.454 107 L N 1.019 122.265 121.223 0.038 0.000 2.017 107 L HA -0.008 4.341 4.340 0.014 0.000 0.208 107 L C 2.219 179.112 176.870 0.038 0.000 1.073 107 L CA 1.734 56.604 54.840 0.049 0.000 0.745 107 L CB -0.995 41.103 42.059 0.065 0.000 0.894 107 L HN 0.324 nan 8.230 nan 0.000 0.432 108 L N -0.003 121.237 121.223 0.030 0.000 2.042 108 L HA -0.276 4.072 4.340 0.014 0.000 0.210 108 L C 2.718 179.597 176.870 0.014 0.000 1.076 108 L CA 1.557 56.412 54.840 0.025 0.000 0.749 108 L CB -0.398 41.672 42.059 0.019 0.000 0.893 108 L HN 0.274 nan 8.230 nan 0.000 0.432 109 K N -0.259 120.146 120.400 0.008 0.000 2.057 109 K HA -0.236 4.093 4.320 0.014 0.000 0.207 109 K C 1.736 178.327 176.600 -0.015 0.000 1.049 109 K CA 1.811 58.095 56.287 -0.004 0.000 0.931 109 K CB -0.206 32.293 32.500 -0.002 0.000 0.714 109 K HN 0.206 nan 8.250 nan 0.000 0.440 110 D N 0.714 121.112 120.400 -0.004 0.000 2.117 110 D HA -0.134 4.515 4.640 0.014 0.000 0.197 110 D C 1.707 177.987 176.300 -0.032 0.000 0.987 110 D CA 1.028 55.019 54.000 -0.015 0.000 0.829 110 D CB 0.080 40.884 40.800 0.007 0.000 0.961 110 D HN 0.059 nan 8.370 nan 0.000 0.460 111 L N 0.052 121.277 121.223 0.003 0.000 2.056 111 L HA -0.080 4.269 4.340 0.014 0.000 0.207 111 L C 2.447 179.300 176.870 -0.028 0.000 1.078 111 L CA 1.077 55.937 54.840 0.032 0.000 0.749 111 L CB -0.435 41.678 42.059 0.089 0.000 0.901 111 L HN 0.097 nan 8.230 nan 0.000 0.433 112 E N -0.164 120.020 120.200 -0.027 0.000 2.077 112 E HA -0.263 4.095 4.350 0.014 0.000 0.193 112 E C 2.256 178.787 176.600 -0.115 0.000 0.989 112 E CA 1.166 57.536 56.400 -0.049 0.000 0.800 112 E CB -0.028 29.655 29.700 -0.028 0.000 0.746 112 E HN 0.525 nan 8.360 nan 0.000 0.452 113 Q N 0.054 119.781 119.800 -0.122 0.000 2.084 113 Q HA -0.130 4.218 4.340 0.014 0.000 0.202 113 Q C 2.217 178.041 176.000 -0.293 0.000 0.978 113 Q CA 1.282 56.986 55.803 -0.165 0.000 0.844 113 Q CB -0.133 28.530 28.738 -0.125 0.000 0.898 113 Q HN 0.239 nan 8.270 nan 0.000 0.426 114 A N 1.180 123.788 122.820 -0.354 0.000 1.902 114 A HA -0.220 4.109 4.320 0.014 0.000 0.217 114 A C 2.024 179.042 177.584 -0.943 0.000 1.181 114 A CA 1.506 53.169 52.037 -0.623 0.000 0.623 114 A CB -0.471 18.210 19.000 -0.532 0.000 0.818 114 A HN 0.215 nan 8.150 nan 0.000 0.443 115 R N -0.526 119.521 120.500 -0.756 0.000 2.081 115 R HA -0.188 4.161 4.340 0.014 0.000 0.235 115 R C 2.169 178.299 176.300 -0.284 0.000 1.131 115 R CA 1.797 57.598 56.100 -0.498 0.000 0.960 115 R CB -0.188 30.058 30.300 -0.090 0.000 0.856 115 R HN 0.590 nan 8.270 nan 0.000 0.436 116 E N 0.419 120.472 120.200 -0.244 0.000 2.072 116 E HA -0.144 4.215 4.350 0.014 0.000 0.191 116 E C 1.777 178.254 176.600 -0.205 0.000 0.985 116 E CA 1.281 57.578 56.400 -0.172 0.000 0.801 116 E CB -0.118 29.498 29.700 -0.140 0.000 0.750 116 E HN 0.392 nan 8.360 nan 0.000 0.452 117 L N -1.249 119.772 121.223 -0.336 0.000 2.313 117 L HA 0.184 4.533 4.340 0.014 0.000 0.214 117 L C 1.718 178.381 176.870 -0.345 0.000 1.119 117 L CA 0.556 55.142 54.840 -0.423 0.000 0.809 117 L CB -0.195 41.370 42.059 -0.822 0.000 0.933 117 L HN 0.484 nan 8.230 nan 0.000 0.449 118 G N -0.349 108.262 108.800 -0.315 0.000 2.159 118 G HA2 -0.315 3.653 3.960 0.014 0.000 0.256 118 G HA3 -0.315 3.653 3.960 0.014 0.000 0.256 118 G C 0.002 174.943 174.900 0.069 0.000 0.977 118 G CA 0.372 45.441 45.100 -0.052 0.000 0.652 118 G HN 0.482 nan 8.290 nan 0.000 0.531 119 Y N -2.522 117.713 120.300 -0.108 0.000 2.656 119 Y HA 0.797 5.356 4.550 0.014 0.000 0.334 119 Y C -0.518 175.324 175.900 -0.097 0.000 1.179 119 Y CA -0.890 57.195 58.100 -0.024 0.000 1.050 119 Y CB 0.803 39.256 38.460 -0.011 0.000 1.308 119 Y HN 0.490 nan 8.280 nan 0.000 0.456 120 T N 1.219 115.889 114.554 0.193 0.000 2.907 120 T HA 0.771 5.130 4.350 0.014 0.000 0.292 120 T C -1.864 172.887 174.700 0.085 0.000 1.043 120 T CA -0.556 61.588 62.100 0.072 0.000 1.003 120 T CB 1.369 70.306 68.868 0.114 0.000 1.084 120 T HN 0.724 nan 8.240 nan 0.000 0.483 121 V N 3.958 123.858 119.914 -0.023 0.000 2.540 121 V HA 0.530 4.659 4.120 0.014 0.000 0.302 121 V C -0.835 175.173 176.094 -0.145 0.000 1.035 121 V CA -0.857 61.338 62.300 -0.175 0.000 0.873 121 V CB 1.838 33.436 31.823 -0.374 0.000 0.992 121 V HN 0.952 nan 8.190 nan 0.000 0.428 122 D N 3.803 124.109 120.400 -0.157 0.000 2.453 122 D HA 0.403 5.052 4.640 0.014 0.000 0.238 122 D C -0.525 175.723 176.300 -0.086 0.000 1.088 122 D CA -0.697 53.250 54.000 -0.087 0.000 0.854 122 D CB 1.431 42.191 40.800 -0.066 0.000 1.076 122 D HN 0.332 nan 8.370 nan 0.000 0.533 123 K N 3.295 123.679 120.400 -0.027 0.000 2.290 123 K HA 0.285 4.613 4.320 0.014 0.000 0.250 123 K C -0.133 176.505 176.600 0.063 0.000 1.092 123 K CA -0.478 55.844 56.287 0.058 0.000 1.006 123 K CB 0.379 32.973 32.500 0.156 0.000 1.549 123 K HN 0.387 nan 8.250 nan 0.000 0.436 124 E N 0.673 120.900 120.200 0.046 0.000 2.586 124 E HA -0.309 4.049 4.350 0.014 0.000 0.259 124 E C -0.016 176.612 176.600 0.046 0.000 1.107 124 E CA 0.604 57.027 56.400 0.039 0.000 0.754 124 E CB -0.941 28.788 29.700 0.049 0.000 1.335 124 E HN 0.654 nan 8.360 nan 0.000 0.411 125 E N -0.950 119.275 120.200 0.042 0.000 2.371 125 E HA -0.080 4.278 4.350 0.014 0.000 0.194 125 E C 1.749 178.401 176.600 0.087 0.000 1.012 125 E CA 0.727 57.163 56.400 0.059 0.000 0.860 125 E CB 0.100 29.814 29.700 0.024 0.000 0.811 125 E HN 0.495 nan 8.360 nan 0.000 0.502 126 H N -0.888 118.119 119.070 -0.105 0.000 2.373 126 H HA 0.235 4.801 4.556 0.017 0.000 0.290 126 H C -0.142 175.111 175.328 -0.124 0.000 0.989 126 H CA 0.218 56.116 56.048 -0.251 0.000 1.250 126 H CB 1.087 30.631 29.762 -0.363 0.000 1.477 126 H HN -0.140 nan 8.280 nan 0.000 0.551 127 V N 2.748 122.519 119.914 -0.239 0.000 2.531 127 V HA 0.201 4.330 4.120 0.014 0.000 0.301 127 V C -0.210 175.834 176.094 -0.083 0.000 1.034 127 V CA -0.784 61.370 62.300 -0.243 0.000 0.865 127 V CB 2.106 33.728 31.823 -0.335 0.000 0.995 127 V HN 0.078 nan 8.190 nan 0.000 0.424 128 V N 4.545 124.435 119.914 -0.040 0.000 2.585 128 V HA 0.435 4.564 4.120 0.014 0.000 0.296 128 V C 1.422 177.507 176.094 -0.015 0.000 1.035 128 V CA 1.676 63.972 62.300 -0.008 0.000 1.084 128 V CB 0.437 32.264 31.823 0.006 0.000 0.953 128 V HN 1.337 nan 8.190 nan 0.000 0.483 129 G N 3.974 112.774 108.800 0.001 0.000 2.175 129 G HA2 -0.206 3.762 3.960 0.014 0.000 0.244 129 G HA3 -0.206 3.762 3.960 0.014 0.000 0.244 129 G C -0.453 174.449 174.900 0.002 0.000 0.982 129 G CA 0.212 45.314 45.100 0.003 0.000 0.641 129 G HN 0.822 nan 8.290 nan 0.000 0.527 130 L N 1.084 122.304 121.223 -0.006 0.000 2.356 130 L HA 0.725 5.073 4.340 0.014 0.000 0.277 130 L C -0.404 176.472 176.870 0.011 0.000 0.996 130 L CA -0.877 53.959 54.840 -0.007 0.000 0.822 130 L CB 1.306 43.339 42.059 -0.043 0.000 1.256 130 L HN 0.223 nan 8.230 nan 0.000 0.413 131 N N 3.759 122.476 118.700 0.028 0.000 2.361 131 N HA 0.676 5.425 4.740 0.014 0.000 0.302 131 N C -1.556 173.943 175.510 -0.018 0.000 1.074 131 N CA -0.725 52.341 53.050 0.026 0.000 0.850 131 N CB 1.595 40.154 38.487 0.120 0.000 1.228 131 N HN 0.483 nan 8.380 nan 0.000 0.491 132 C N 2.296 121.555 119.300 -0.068 0.000 2.482 132 C HA 0.546 5.014 4.460 0.014 0.000 0.317 132 C C -0.372 174.548 174.990 -0.116 0.000 1.197 132 C CA -0.678 58.298 59.018 -0.070 0.000 1.432 132 C CB 0.082 27.791 27.740 -0.051 0.000 2.062 132 C HN 0.624 nan 8.230 nan 0.000 0.471 133 I N 3.122 123.635 120.570 -0.095 0.000 2.418 133 I HA 0.679 4.858 4.170 0.014 0.000 0.287 133 I C 0.209 176.306 176.117 -0.034 0.000 1.008 133 I CA 0.082 61.324 61.300 -0.098 0.000 1.104 133 I CB 1.365 39.277 38.000 -0.146 0.000 1.264 133 I HN 0.789 nan 8.210 nan 0.000 0.438 134 A N 4.309 127.143 122.820 0.024 0.000 2.479 134 A HA 0.909 5.238 4.320 0.014 0.000 0.296 134 A C -0.953 176.710 177.584 0.131 0.000 1.121 134 A CA -0.586 51.477 52.037 0.043 0.000 0.743 134 A CB 2.262 21.267 19.000 0.009 0.000 1.323 134 A HN 0.528 nan 8.150 nan 0.000 0.415 135 S N -0.969 114.783 115.700 0.086 0.000 2.541 135 S HA 0.682 5.161 4.470 0.014 0.000 0.271 135 S C -0.440 174.137 174.600 -0.038 0.000 1.133 135 S CA 0.145 58.431 58.200 0.144 0.000 0.876 135 S CB 1.478 64.777 63.200 0.164 0.000 1.105 135 S HN 2.054 nan 8.310 nan 0.000 0.470 136 A N 3.444 126.175 122.820 -0.148 0.000 2.388 136 A HA 0.654 4.983 4.320 0.014 0.000 0.257 136 A C -0.363 176.885 177.584 -0.561 0.000 1.095 136 A CA -0.230 51.506 52.037 -0.502 0.000 0.791 136 A CB -0.157 18.318 19.000 -0.874 0.000 1.029 136 A HN 0.779 nan 8.150 nan 0.000 0.489 137 I N 1.731 121.973 120.570 -0.547 0.000 2.377 137 I HA 0.372 4.551 4.170 0.014 0.000 0.293 137 I C -1.071 174.763 176.117 -0.473 0.000 0.987 137 I CA -0.297 60.775 61.300 -0.380 0.000 1.185 137 I CB 1.252 39.126 38.000 -0.210 0.000 1.341 137 I HN 0.642 nan 8.210 nan 0.000 0.455 138 Y N 3.342 123.611 120.300 -0.051 0.000 2.468 138 Y HA 0.330 4.890 4.550 0.016 0.000 0.342 138 Y C 0.214 176.096 175.900 -0.030 0.000 1.021 138 Y CA -1.118 56.960 58.100 -0.038 0.000 1.079 138 Y CB 1.083 39.526 38.460 -0.027 0.000 1.226 138 Y HN 0.576 nan 8.280 nan 0.000 0.460 139 D N -0.277 120.209 120.400 0.144 0.000 2.440 139 D HA -0.036 4.613 4.640 0.014 0.000 0.269 139 D C 0.754 177.097 176.300 0.072 0.000 1.249 139 D CA -0.296 53.752 54.000 0.080 0.000 1.055 139 D CB 0.278 41.115 40.800 0.062 0.000 1.104 139 D HN 0.662 nan 8.370 nan 0.000 0.561 140 D N -0.979 119.446 120.400 0.043 0.000 2.351 140 D HA -0.158 4.490 4.640 0.014 0.000 0.216 140 D C 1.423 177.736 176.300 0.021 0.000 0.968 140 D CA 1.054 55.071 54.000 0.027 0.000 0.899 140 D CB -0.401 40.411 40.800 0.019 0.000 0.907 140 D HN 0.275 nan 8.370 nan 0.000 0.514 141 V N -4.282 115.650 119.914 0.030 0.000 3.376 141 V HA 0.589 4.718 4.120 0.014 0.000 0.313 141 V C 1.478 177.581 176.094 0.015 0.000 1.393 141 V CA 0.014 62.325 62.300 0.019 0.000 1.125 141 V CB -0.192 31.645 31.823 0.023 0.000 1.037 141 V HN 0.297 nan 8.190 nan 0.000 0.440 142 G N 0.350 109.165 108.800 0.024 0.000 2.143 142 G HA2 -0.236 3.733 3.960 0.014 0.000 0.249 142 G HA3 -0.236 3.733 3.960 0.014 0.000 0.249 142 G C 0.146 175.103 174.900 0.095 0.000 0.981 142 G CA 0.272 45.365 45.100 -0.012 0.000 0.665 142 G HN 0.700 nan 8.290 nan 0.000 0.528 143 S N -0.697 115.089 115.700 0.143 0.000 2.554 143 S HA 0.553 5.032 4.470 0.014 0.000 0.278 143 S C 0.493 175.220 174.600 0.211 0.000 1.242 143 S CA -0.002 58.293 58.200 0.158 0.000 1.051 143 S CB 2.326 65.580 63.200 0.091 0.000 0.986 143 S HN 1.182 nan 8.310 nan 0.000 0.502 144 V N 5.148 125.153 119.914 0.152 0.000 2.479 144 V HA 0.182 4.310 4.120 0.014 0.000 0.281 144 V C 0.719 176.754 176.094 -0.098 0.000 1.031 144 V CA 0.414 62.650 62.300 -0.107 0.000 1.038 144 V CB 0.515 32.200 31.823 -0.231 0.000 0.981 144 V HN 0.817 nan 8.190 nan 0.000 0.478 145 V N 3.789 123.631 119.914 -0.120 0.000 3.604 145 V HA 0.868 4.996 4.120 0.014 0.000 0.277 145 V C 0.456 176.497 176.094 -0.088 0.000 1.399 145 V CA 0.648 62.913 62.300 -0.057 0.000 1.034 145 V CB -0.385 31.442 31.823 0.006 0.000 0.824 145 V HN 1.430 nan 8.190 nan 0.000 0.439 146 A N -0.307 122.412 122.820 -0.168 0.000 2.467 146 A HA 0.972 5.301 4.320 0.014 0.000 0.301 146 A C -1.065 176.385 177.584 -0.223 0.000 1.126 146 A CA -0.194 51.739 52.037 -0.173 0.000 0.632 146 A CB 0.804 19.723 19.000 -0.134 0.000 1.331 146 A HN 1.742 nan 8.150 nan 0.000 0.482 147 A N -0.369 122.340 122.820 -0.185 0.000 2.549 147 A HA 0.772 5.101 4.320 0.014 0.000 0.297 147 A C -1.241 176.271 177.584 -0.121 0.000 1.061 147 A CA -0.093 51.839 52.037 -0.177 0.000 0.690 147 A CB 1.046 19.939 19.000 -0.177 0.000 1.287 147 A HN 1.968 nan 8.150 nan 0.000 0.402 148 I N 1.538 122.053 120.570 -0.092 0.000 2.569 148 I HA 0.771 4.950 4.170 0.014 0.000 0.296 148 I C -0.140 175.953 176.117 -0.040 0.000 1.028 148 I CA -0.126 61.139 61.300 -0.058 0.000 1.082 148 I CB 2.067 40.042 38.000 -0.043 0.000 1.264 148 I HN 0.936 nan 8.210 nan 0.000 0.429 149 S N 6.957 122.637 115.700 -0.034 0.000 2.607 149 S HA 0.679 5.158 4.470 0.014 0.000 0.273 149 S C -0.750 173.836 174.600 -0.024 0.000 1.148 149 S CA -0.892 57.291 58.200 -0.028 0.000 0.833 149 S CB 1.631 64.809 63.200 -0.036 0.000 1.130 149 S HN 0.687 nan 8.310 nan 0.000 0.470 150 I N -0.666 119.889 120.570 -0.025 0.000 2.493 150 I HA 0.872 5.051 4.170 0.014 0.000 0.298 150 I C -0.828 175.276 176.117 -0.021 0.000 0.998 150 I CA -0.678 60.611 61.300 -0.019 0.000 1.137 150 I CB 2.102 40.093 38.000 -0.016 0.000 1.310 150 I HN 0.558 nan 8.210 nan 0.000 0.445 151 S N 2.921 118.613 115.700 -0.014 0.000 2.571 151 S HA 0.919 5.398 4.470 0.014 0.000 0.284 151 S C -0.238 174.360 174.600 -0.003 0.000 1.128 151 S CA -0.661 57.532 58.200 -0.012 0.000 0.970 151 S CB 1.845 65.036 63.200 -0.015 0.000 1.039 151 S HN 1.208 nan 8.310 nan 0.000 0.485 152 G N 1.697 110.500 108.800 0.005 0.000 2.600 152 G HA2 0.680 4.648 3.960 0.014 0.000 0.293 152 G HA3 0.680 4.648 3.960 0.014 0.000 0.293 152 G C -3.643 171.268 174.900 0.018 0.000 1.408 152 G CA -1.265 43.841 45.100 0.010 0.000 0.782 152 G HN 0.397 nan 8.290 nan 0.000 0.482 153 P HA 0.182 nan 4.420 nan 0.000 0.265 153 P C 0.888 178.209 177.300 0.034 0.000 1.193 153 P CA 0.061 63.171 63.100 0.017 0.000 0.765 153 P CB 1.143 32.849 31.700 0.010 0.000 0.823 154 S N 1.618 117.341 115.700 0.039 0.000 2.419 154 S HA -0.155 4.324 4.470 0.014 0.000 0.235 154 S C 1.780 176.402 174.600 0.038 0.000 1.019 154 S CA 1.788 60.024 58.200 0.059 0.000 0.982 154 S CB -0.697 62.535 63.200 0.054 0.000 0.789 154 S HN 0.678 nan 8.310 nan 0.000 0.490 155 S N 0.688 116.400 115.700 0.020 0.000 2.522 155 S HA 0.151 4.630 4.470 0.014 0.000 0.227 155 S C 1.635 176.237 174.600 0.005 0.000 0.986 155 S CA 0.165 58.370 58.200 0.007 0.000 0.929 155 S CB 0.013 63.215 63.200 0.003 0.000 0.769 155 S HN 0.367 nan 8.310 nan 0.000 0.529 156 R N -0.222 120.287 120.500 0.015 0.000 2.119 156 R HA 0.398 4.746 4.340 0.014 0.000 0.202 156 R C 0.533 176.848 176.300 0.026 0.000 1.114 156 R CA 0.085 56.193 56.100 0.014 0.000 1.089 156 R CB -0.085 30.224 30.300 0.015 0.000 1.000 156 R HN 0.331 nan 8.270 nan 0.000 0.487 157 L N 3.995 125.252 121.223 0.057 0.000 2.399 157 L HA 0.137 4.486 4.340 0.014 0.000 0.257 157 L C -0.350 176.612 176.870 0.154 0.000 1.236 157 L CA -0.059 54.846 54.840 0.109 0.000 1.144 157 L CB 0.242 42.375 42.059 0.123 0.000 1.379 157 L HN 0.264 nan 8.230 nan 0.000 0.414 158 T N -2.137 112.428 114.554 0.018 0.000 2.899 158 T HA 0.180 4.539 4.350 0.014 0.000 0.284 158 T C 1.104 175.474 174.700 -0.550 0.000 1.004 158 T CA -0.741 61.269 62.100 -0.150 0.000 1.043 158 T CB 1.298 70.089 68.868 -0.128 0.000 1.013 158 T HN 0.487 nan 8.240 nan 0.000 0.518 159 E N 0.872 120.508 120.200 -0.941 0.000 2.171 159 E HA -0.206 4.153 4.350 0.014 0.000 0.197 159 E C 1.722 177.855 176.600 -0.778 0.000 0.997 159 E CA 1.434 56.887 56.400 -1.580 0.000 0.810 159 E CB -0.142 29.069 29.700 -0.816 0.000 0.738 159 E HN 0.830 nan 8.360 nan 0.000 0.467 160 D N 0.631 120.793 120.400 -0.398 0.000 2.350 160 D HA -0.167 4.482 4.640 0.014 0.000 0.216 160 D C 1.370 177.592 176.300 -0.129 0.000 0.968 160 D CA 0.668 54.550 54.000 -0.197 0.000 0.894 160 D CB -0.105 40.618 40.800 -0.128 0.000 0.909 160 D HN 0.190 nan 8.370 nan 0.000 0.520 161 R N -0.832 119.584 120.500 -0.140 0.000 2.397 161 R HA 0.273 4.622 4.340 0.014 0.000 0.241 161 R C 1.788 178.176 176.300 0.147 0.000 0.914 161 R CA -0.336 55.764 56.100 0.000 0.000 1.071 161 R CB -0.034 30.279 30.300 0.022 0.000 1.116 161 R HN 0.169 nan 8.270 nan 0.000 0.524 162 F N -0.125 119.808 119.950 -0.027 0.000 2.171 162 F HA -0.236 4.300 4.527 0.013 0.000 0.300 162 F C 2.386 178.131 175.800 -0.091 0.000 1.090 162 F CA 0.633 58.610 58.000 -0.037 0.000 1.293 162 F CB 0.042 39.054 39.000 0.021 0.000 1.013 162 F HN -0.051 nan 8.300 nan 0.000 0.486 163 V N -0.113 119.889 119.914 0.147 0.000 2.407 163 V HA -0.213 3.916 4.120 0.014 0.000 0.245 163 V C 2.334 178.402 176.094 -0.044 0.000 1.041 163 V CA 2.189 64.524 62.300 0.058 0.000 1.040 163 V CB -0.285 31.595 31.823 0.095 0.000 0.671 163 V HN 0.395 nan 8.190 nan 0.000 0.455 164 S N -1.031 114.659 115.700 -0.016 0.000 2.387 164 S HA -0.183 4.296 4.470 0.014 0.000 0.226 164 S C 1.886 176.442 174.600 -0.074 0.000 1.026 164 S CA 0.951 59.131 58.200 -0.033 0.000 0.972 164 S CB -0.404 62.790 63.200 -0.010 0.000 0.814 164 S HN 0.608 nan 8.310 nan 0.000 0.477 165 Q N 1.268 121.025 119.800 -0.072 0.000 2.137 165 Q HA 0.148 4.496 4.340 0.014 0.000 0.198 165 Q C 2.430 178.280 176.000 -0.251 0.000 0.960 165 Q CA 1.424 57.167 55.803 -0.100 0.000 0.847 165 Q CB -1.194 27.529 28.738 -0.025 0.000 0.915 165 Q HN 0.680 nan 8.270 nan 0.000 0.448 166 G N 1.328 109.838 108.800 -0.484 0.000 2.418 166 G HA2 -0.260 3.709 3.960 0.014 0.000 0.217 166 G HA3 -0.260 3.709 3.960 0.014 0.000 0.217 166 G C 1.296 175.682 174.900 -0.857 0.000 1.158 166 G CA 0.623 45.015 45.100 -1.179 0.000 0.771 166 G HN 0.369 nan 8.290 nan 0.000 0.545 167 E N -0.297 119.623 120.200 -0.467 0.000 2.150 167 E HA -0.068 4.291 4.350 0.014 0.000 0.193 167 E C 2.376 178.929 176.600 -0.077 0.000 0.985 167 E CA 0.584 56.898 56.400 -0.143 0.000 0.814 167 E CB -0.104 29.573 29.700 -0.038 0.000 0.752 167 E HN 0.391 nan 8.360 nan 0.000 0.466 168 L N 0.666 121.831 121.223 -0.097 0.000 2.072 168 L HA -0.113 4.235 4.340 0.014 0.000 0.205 168 L C 2.176 179.027 176.870 -0.031 0.000 1.079 168 L CA 1.258 56.073 54.840 -0.041 0.000 0.752 168 L CB -0.237 41.800 42.059 -0.036 0.000 0.906 168 L HN -0.110 nan 8.230 nan 0.000 0.436 169 V N 0.308 120.180 119.914 -0.069 0.000 2.343 169 V HA -0.260 3.868 4.120 0.014 0.000 0.247 169 V C 2.799 178.902 176.094 0.015 0.000 1.051 169 V CA 2.060 64.341 62.300 -0.031 0.000 1.036 169 V CB -0.837 30.954 31.823 -0.053 0.000 0.654 169 V HN 0.538 nan 8.190 nan 0.000 0.451 170 R N 0.240 120.765 120.500 0.041 0.000 2.080 170 R HA -0.219 4.130 4.340 0.014 0.000 0.236 170 R C 2.046 178.392 176.300 0.076 0.000 1.137 170 R CA 2.352 58.527 56.100 0.126 0.000 0.943 170 R CB -0.449 29.982 30.300 0.218 0.000 0.846 170 R HN 0.477 nan 8.270 nan 0.000 0.431 171 D N -0.443 119.986 120.400 0.049 0.000 2.144 171 D HA -0.134 4.515 4.640 0.014 0.000 0.199 171 D C 1.929 178.238 176.300 0.014 0.000 0.984 171 D CA 1.993 56.015 54.000 0.036 0.000 0.834 171 D CB -0.330 40.491 40.800 0.036 0.000 0.955 171 D HN 0.504 nan 8.370 nan 0.000 0.465 172 T N -1.458 113.105 114.554 0.015 0.000 2.812 172 T HA 0.035 4.394 4.350 0.014 0.000 0.264 172 T C 2.094 176.738 174.700 -0.093 0.000 1.042 172 T CA 1.280 63.378 62.100 -0.002 0.000 1.140 172 T CB -0.316 68.580 68.868 0.046 0.000 0.870 172 T HN 0.057 nan 8.240 nan 0.000 0.445 173 A N 1.776 124.569 122.820 -0.046 0.000 1.969 173 A HA 0.036 4.365 4.320 0.014 0.000 0.218 173 A C 2.588 180.133 177.584 -0.065 0.000 1.169 173 A CA 1.222 53.220 52.037 -0.065 0.000 0.635 173 A CB -0.627 18.363 19.000 -0.015 0.000 0.810 173 A HN 0.540 nan 8.150 nan 0.000 0.445 174 R N -0.404 120.083 120.500 -0.022 0.000 2.075 174 R HA -0.104 4.245 4.340 0.014 0.000 0.232 174 R C 1.487 177.733 176.300 -0.090 0.000 1.126 174 R CA 1.481 57.580 56.100 -0.002 0.000 0.963 174 R CB -0.304 30.012 30.300 0.026 0.000 0.858 174 R HN 0.424 nan 8.270 nan 0.000 0.435 175 D N 0.428 120.720 120.400 -0.180 0.000 2.178 175 D HA -0.095 4.554 4.640 0.014 0.000 0.202 175 D C 1.822 177.747 176.300 -0.625 0.000 0.974 175 D CA 0.989 54.791 54.000 -0.331 0.000 0.841 175 D CB -0.014 40.592 40.800 -0.323 0.000 0.953 175 D HN 0.217 nan 8.370 nan 0.000 0.478 176 I N 0.451 120.623 120.570 -0.663 0.000 2.286 176 I HA -0.212 3.967 4.170 0.014 0.000 0.245 176 I C 2.257 178.224 176.117 -0.251 0.000 1.104 176 I CA 0.636 61.587 61.300 -0.581 0.000 1.397 176 I CB -0.074 37.706 38.000 -0.366 0.000 1.072 176 I HN -0.111 nan 8.210 nan 0.000 0.417 177 S N 0.298 115.909 115.700 -0.149 0.000 2.359 177 S HA -0.190 4.289 4.470 0.014 0.000 0.224 177 S C 2.050 176.629 174.600 -0.035 0.000 1.035 177 S CA 2.060 60.240 58.200 -0.034 0.000 1.018 177 S CB -0.421 62.824 63.200 0.076 0.000 0.876 177 S HN 0.462 nan 8.310 nan 0.000 0.448 178 T N 2.313 116.829 114.554 -0.064 0.000 2.746 178 T HA -0.038 4.321 4.350 0.014 0.000 0.267 178 T C 2.152 176.838 174.700 -0.024 0.000 1.039 178 T CA 1.222 63.301 62.100 -0.035 0.000 1.142 178 T CB -0.521 68.328 68.868 -0.031 0.000 0.866 178 T HN 0.466 nan 8.240 nan 0.000 0.444 179 A N 1.424 124.212 122.820 -0.054 0.000 1.877 179 A HA -0.034 4.295 4.320 0.014 0.000 0.216 179 A C 2.244 179.838 177.584 0.016 0.000 1.186 179 A CA 1.375 53.419 52.037 0.013 0.000 0.620 179 A CB -0.895 18.134 19.000 0.049 0.000 0.822 179 A HN 0.404 nan 8.150 nan 0.000 0.443 180 L N 0.245 121.462 121.223 -0.011 0.000 2.042 180 L HA -0.074 4.274 4.340 0.014 0.000 0.210 180 L C 2.331 179.208 176.870 0.011 0.000 1.076 180 L CA 2.396 57.237 54.840 0.003 0.000 0.749 180 L CB -1.031 41.024 42.059 -0.007 0.000 0.893 180 L HN 0.302 nan 8.230 nan 0.000 0.432 181 G N -0.936 107.870 108.800 0.009 0.000 2.471 181 G HA2 -0.155 3.814 3.960 0.014 0.000 0.219 181 G HA3 -0.155 3.814 3.960 0.014 0.000 0.219 181 G C 1.512 176.421 174.900 0.015 0.000 1.125 181 G CA 0.683 45.791 45.100 0.014 0.000 0.775 181 G HN 0.442 nan 8.290 nan 0.000 0.548 182 L N -0.483 120.751 121.223 0.018 0.000 2.478 182 L HA 0.152 4.501 4.340 0.014 0.000 0.223 182 L C 1.546 178.429 176.870 0.021 0.000 1.140 182 L CA 0.310 55.163 54.840 0.022 0.000 0.842 182 L CB -0.137 41.940 42.059 0.030 0.000 0.953 182 L HN 0.117 nan 8.230 nan 0.000 0.452 183 K N 0.000 120.412 120.400 0.021 0.000 2.780 183 K HA 0.000 4.329 4.320 0.014 0.000 0.191 183 K CA 0.000 56.298 56.287 0.018 0.000 0.838 183 K CB 0.000 32.511 32.500 0.018 0.000 1.064 183 K HN 0.000 nan 8.250 nan 0.000 0.543