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 3hl6_1_B DATA FIRST_RESID 3 DATA SEQUENCE IETIVNEFET RAGTLLRYYT GLLERSKVQP CCFKLYNDPF DMVYVMMNSK DATA SEQUENCE LFSHVYIKDC KVRQSFELAS PKHTEGLIRS IEGHYVGYEL HDGKQLSISD DATA SEQUENCE MMASQLFEDE YFMYGLQTYA XXXXXXXXXX XXXXXXXXXX XXXXSSNTDV DATA SEQUENCE IANIEMLYQL ATGINEPVPE LVEGLKLVTE FVQDENATQE DYKALERKLN DATA SEQUENCE DLKASYYSLS KLAAAL 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.179 176.117 0.103 0.000 1.063 3 I CA 0.000 61.358 61.300 0.097 0.000 1.566 3 I CB 0.000 38.045 38.000 0.075 0.000 1.214 4 E N 3.103 123.373 120.200 0.116 0.000 2.558 4 E HA 0.063 4.412 4.350 -0.001 0.000 0.255 4 E C -0.022 176.661 176.600 0.138 0.000 0.968 4 E CA 0.516 56.973 56.400 0.095 0.000 0.939 4 E CB 0.640 30.374 29.700 0.057 0.000 0.921 4 E HN 0.278 nan 8.360 nan 0.000 0.477 5 T N 3.960 118.578 114.554 0.107 0.000 2.743 5 T HA 0.364 4.713 4.350 -0.001 0.000 0.293 5 T C 0.186 174.925 174.700 0.065 0.000 0.945 5 T CA -0.504 61.680 62.100 0.140 0.000 1.030 5 T CB 0.076 69.052 68.868 0.180 0.000 0.912 5 T HN 0.374 nan 8.240 nan 0.000 0.483 6 I N 1.865 122.453 120.570 0.030 0.000 2.707 6 I HA 0.765 4.935 4.170 -0.001 0.000 0.309 6 I C -0.570 175.533 176.117 -0.023 0.000 1.001 6 I CA -0.830 60.406 61.300 -0.107 0.000 1.129 6 I CB 1.307 39.050 38.000 -0.428 0.000 1.308 6 I HN 0.285 nan 8.210 nan 0.000 0.466 7 V N 4.859 124.749 119.914 -0.038 0.000 2.539 7 V HA 0.287 4.406 4.120 -0.001 0.000 0.292 7 V C 0.382 176.495 176.094 0.032 0.000 1.045 7 V CA -0.718 61.594 62.300 0.020 0.000 0.945 7 V CB 1.101 32.910 31.823 -0.024 0.000 0.993 7 V HN 0.791 nan 8.190 nan 0.000 0.464 8 N N 3.466 122.210 118.700 0.074 0.000 2.447 8 N HA 0.045 4.784 4.740 -0.001 0.000 0.263 8 N C 0.550 176.074 175.510 0.024 0.000 1.226 8 N CA 0.265 53.365 53.050 0.083 0.000 0.906 8 N CB 0.972 39.520 38.487 0.103 0.000 1.060 8 N HN 0.700 nan 8.380 nan 0.000 0.468 9 E N 1.707 121.902 120.200 -0.009 0.000 2.498 9 E HA 0.168 4.517 4.350 -0.001 0.000 0.203 9 E C -0.592 175.618 176.600 -0.649 0.000 1.013 9 E CA 0.201 56.411 56.400 -0.318 0.000 0.927 9 E CB 0.462 29.904 29.700 -0.430 0.000 1.012 9 E HN 0.416 nan 8.360 nan 0.000 0.482 10 F N -0.386 119.591 119.950 0.045 0.000 2.664 10 F HA 0.226 4.752 4.527 -0.001 0.000 0.317 10 F C 1.355 177.168 175.800 0.023 0.000 1.108 10 F CA -1.103 56.918 58.000 0.036 0.000 0.957 10 F CB 1.273 40.293 39.000 0.033 0.000 1.365 10 F HN -0.244 nan 8.300 nan 0.000 0.475 11 E N -0.037 120.308 120.200 0.241 0.000 2.204 11 E HA -0.091 4.259 4.350 -0.001 0.000 0.195 11 E C 0.229 176.800 176.600 -0.049 0.000 0.990 11 E CA 1.240 57.705 56.400 0.108 0.000 0.821 11 E CB 0.151 29.953 29.700 0.169 0.000 0.750 11 E HN 0.609 nan 8.360 nan 0.000 0.477 12 T N -2.909 111.617 114.554 -0.048 0.000 2.885 12 T HA 0.381 4.731 4.350 -0.001 0.000 0.285 12 T C 0.523 175.225 174.700 0.004 0.000 1.019 12 T CA -0.892 61.109 62.100 -0.164 0.000 1.010 12 T CB 1.858 70.542 68.868 -0.305 0.000 1.022 12 T HN -0.027 nan 8.240 nan 0.000 0.466 13 R N 1.230 121.739 120.500 0.015 0.000 2.096 13 R HA -0.035 4.304 4.340 -0.001 0.000 0.235 13 R C 2.677 178.992 176.300 0.024 0.000 1.127 13 R CA 1.479 57.615 56.100 0.059 0.000 0.968 13 R CB -0.756 29.597 30.300 0.088 0.000 0.861 13 R HN 0.862 nan 8.270 nan 0.000 0.440 14 A N 0.542 123.353 122.820 -0.014 0.000 1.883 14 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 14 A C 2.365 179.902 177.584 -0.078 0.000 1.186 14 A CA 1.924 53.942 52.037 -0.032 0.000 0.624 14 A CB -1.281 17.699 19.000 -0.034 0.000 0.822 14 A HN 0.490 nan 8.150 nan 0.000 0.444 15 G N -1.244 107.464 108.800 -0.154 0.000 2.446 15 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 15 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 15 G C 1.585 176.268 174.900 -0.362 0.000 1.168 15 G CA 1.700 46.544 45.100 -0.426 0.000 0.771 15 G HN 0.442 nan 8.290 nan 0.000 0.551 16 T N 1.244 115.866 114.554 0.114 0.000 2.746 16 T HA -0.003 4.346 4.350 -0.001 0.000 0.267 16 T C 2.430 177.300 174.700 0.283 0.000 1.039 16 T CA 0.816 63.170 62.100 0.422 0.000 1.142 16 T CB -0.173 68.907 68.868 0.354 0.000 0.866 16 T HN 0.139 nan 8.240 nan 0.000 0.444 17 L N 0.269 121.567 121.223 0.124 0.000 2.046 17 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 17 L C 2.410 179.371 176.870 0.151 0.000 1.077 17 L CA 0.712 55.622 54.840 0.116 0.000 0.747 17 L CB -0.468 41.595 42.059 0.008 0.000 0.896 17 L HN 0.217 nan 8.230 nan 0.000 0.432 18 L N 0.015 121.271 121.223 0.056 0.000 2.046 18 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 18 L C 2.710 179.632 176.870 0.087 0.000 1.077 18 L CA 1.671 56.548 54.840 0.062 0.000 0.747 18 L CB -0.586 41.446 42.059 -0.045 0.000 0.896 18 L HN 0.126 nan 8.230 nan 0.000 0.432 19 R N -2.112 118.410 120.500 0.037 0.000 2.092 19 R HA -0.191 4.149 4.340 -0.001 0.000 0.231 19 R C 2.224 178.462 176.300 -0.103 0.000 1.119 19 R CA 1.657 57.749 56.100 -0.013 0.000 0.970 19 R CB -0.357 29.981 30.300 0.064 0.000 0.864 19 R HN 0.404 nan 8.270 nan 0.000 0.440 20 Y N -1.090 119.232 120.300 0.037 0.000 2.337 20 Y HA -0.180 4.370 4.550 -0.001 0.000 0.293 20 Y C 1.982 177.911 175.900 0.048 0.000 1.123 20 Y CA 1.415 59.499 58.100 -0.026 0.000 1.201 20 Y CB -0.347 37.996 38.460 -0.195 0.000 1.011 20 Y HN 0.163 nan 8.280 nan 0.000 0.545 21 Y N 0.891 121.265 120.300 0.124 0.000 2.145 21 Y HA -0.327 4.223 4.550 -0.001 0.000 0.286 21 Y C 2.744 178.671 175.900 0.045 0.000 1.145 21 Y CA 2.185 60.345 58.100 0.100 0.000 1.148 21 Y CB -0.426 38.078 38.460 0.074 0.000 0.981 21 Y HN 0.211 nan 8.280 nan 0.000 0.507 22 T N -2.379 112.094 114.554 -0.136 0.000 2.737 22 T HA -0.104 4.246 4.350 -0.001 0.000 0.265 22 T C 2.183 176.773 174.700 -0.184 0.000 1.038 22 T CA 1.169 63.131 62.100 -0.230 0.000 1.144 22 T CB -1.523 67.286 68.868 -0.097 0.000 0.866 22 T HN 0.451 nan 8.240 nan 0.000 0.434 23 G N 1.873 110.588 108.800 -0.141 0.000 2.556 23 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.220 23 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.220 23 G C 1.399 176.246 174.900 -0.089 0.000 1.156 23 G CA 1.130 46.146 45.100 -0.141 0.000 0.766 23 G HN 0.573 nan 8.290 nan 0.000 0.583 24 L N 0.154 121.344 121.223 -0.055 0.000 2.607 24 L HA 0.283 4.622 4.340 -0.001 0.000 0.228 24 L C 2.172 179.015 176.870 -0.045 0.000 1.123 24 L CA -0.543 54.295 54.840 -0.003 0.000 0.890 24 L CB 0.230 42.345 42.059 0.094 0.000 1.103 24 L HN 0.138 nan 8.230 nan 0.000 0.468 25 L N 0.535 121.663 121.223 -0.157 0.000 1.970 25 L HA -0.193 4.147 4.340 -0.001 0.000 0.212 25 L C 2.198 179.015 176.870 -0.089 0.000 1.071 25 L CA 2.032 56.745 54.840 -0.213 0.000 0.751 25 L CB -0.459 41.390 42.059 -0.351 0.000 0.889 25 L HN 0.163 nan 8.230 nan 0.000 0.432 26 E N -0.256 119.900 120.200 -0.074 0.000 2.026 26 E HA -0.309 4.040 4.350 -0.001 0.000 0.206 26 E C 2.278 178.873 176.600 -0.008 0.000 1.028 26 E CA 1.912 58.291 56.400 -0.034 0.000 0.845 26 E CB -0.451 29.229 29.700 -0.035 0.000 0.772 26 E HN 0.315 nan 8.360 nan 0.000 0.462 27 R N 0.747 121.246 120.500 -0.003 0.000 2.228 27 R HA -0.215 4.124 4.340 -0.001 0.000 0.259 27 R C 2.084 178.407 176.300 0.038 0.000 1.183 27 R CA 1.987 58.099 56.100 0.019 0.000 1.002 27 R CB -0.714 29.601 30.300 0.025 0.000 0.879 27 R HN 0.308 nan 8.270 nan 0.000 0.467 28 S N -0.769 114.957 115.700 0.042 0.000 2.470 28 S HA -0.000 4.469 4.470 -0.001 0.000 0.225 28 S C 1.547 176.190 174.600 0.072 0.000 1.006 28 S CA 0.481 58.726 58.200 0.076 0.000 0.934 28 S CB -0.054 63.205 63.200 0.100 0.000 0.778 28 S HN 0.419 nan 8.310 nan 0.000 0.517 29 K N 1.061 121.491 120.400 0.049 0.000 2.148 29 K HA -0.012 4.307 4.320 -0.001 0.000 0.204 29 K C 2.163 178.789 176.600 0.044 0.000 1.050 29 K CA 1.599 57.914 56.287 0.047 0.000 0.942 29 K CB -0.365 32.154 32.500 0.032 0.000 0.724 29 K HN 0.563 nan 8.250 nan 0.000 0.446 30 V N -1.820 118.116 119.914 0.038 0.000 3.307 30 V HA 0.065 4.185 4.120 -0.001 0.000 0.253 30 V C 0.196 176.315 176.094 0.041 0.000 1.149 30 V CA 0.173 62.494 62.300 0.034 0.000 1.112 30 V CB 0.192 32.030 31.823 0.026 0.000 0.777 30 V HN 0.091 nan 8.190 nan 0.000 0.464 31 Q N 1.024 120.854 119.800 0.051 0.000 2.309 31 Q HA 0.523 4.863 4.340 -0.001 0.000 0.254 31 Q C -3.209 172.839 176.000 0.080 0.000 0.938 31 Q CA -1.759 54.078 55.803 0.058 0.000 0.789 31 Q CB 2.305 31.073 28.738 0.051 0.000 1.313 31 Q HN 0.223 nan 8.270 nan 0.000 0.438 32 P HA 0.053 nan 4.420 nan 0.000 0.263 32 P C -0.734 176.643 177.300 0.129 0.000 1.195 32 P CA 0.052 63.219 63.100 0.113 0.000 0.762 32 P CB 0.415 32.171 31.700 0.093 0.000 0.799 33 C N 3.056 122.461 119.300 0.174 0.000 2.401 33 C HA 0.773 5.232 4.460 -0.001 0.000 0.356 33 C C 0.290 175.440 174.990 0.266 0.000 1.192 33 C CA -0.363 58.785 59.018 0.215 0.000 2.028 33 C CB 1.359 29.247 27.740 0.247 0.000 2.344 33 C HN 0.652 nan 8.230 nan 0.000 0.525 34 C N 2.988 122.472 119.300 0.308 0.000 2.871 34 C HA 0.806 5.265 4.460 -0.001 0.000 0.378 34 C C -1.096 174.086 174.990 0.320 0.000 1.052 34 C CA -0.484 58.671 59.018 0.229 0.000 1.250 34 C CB -0.395 27.428 27.740 0.137 0.000 1.689 34 C HN 0.959 nan 8.230 nan 0.000 0.506 35 F N 3.366 123.398 119.950 0.137 0.000 2.745 35 F HA 0.838 5.364 4.527 -0.001 0.000 0.316 35 F C -1.275 174.648 175.800 0.205 0.000 1.155 35 F CA -0.989 57.081 58.000 0.117 0.000 0.937 35 F CB 1.021 40.044 39.000 0.039 0.000 1.361 35 F HN 0.423 nan 8.300 nan 0.000 0.472 36 K N 1.455 122.081 120.400 0.376 0.000 2.395 36 K HA 0.581 4.901 4.320 -0.001 0.000 0.247 36 K C -1.700 175.138 176.600 0.397 0.000 0.973 36 K CA -1.048 55.442 56.287 0.339 0.000 0.828 36 K CB 2.577 35.173 32.500 0.160 0.000 1.272 36 K HN 0.404 nan 8.250 nan 0.000 0.439 37 L N 1.900 123.349 121.223 0.376 0.000 2.334 37 L HA 0.267 4.606 4.340 -0.001 0.000 0.277 37 L C -0.199 176.791 176.870 0.201 0.000 1.075 37 L CA -0.474 54.514 54.840 0.247 0.000 0.804 37 L CB -0.001 42.184 42.059 0.210 0.000 1.174 37 L HN 0.590 nan 8.230 nan 0.000 0.438 38 Y N 4.274 124.618 120.300 0.073 0.000 2.569 38 Y HA -0.010 4.539 4.550 -0.001 0.000 0.332 38 Y C 1.016 176.950 175.900 0.056 0.000 1.120 38 Y CA 0.431 58.562 58.100 0.052 0.000 1.416 38 Y CB 0.049 38.526 38.460 0.028 0.000 1.210 38 Y HN 0.709 nan 8.280 nan 0.000 0.528 39 N N 3.043 121.387 118.700 -0.593 0.000 2.758 39 N HA -0.258 4.481 4.740 -0.001 0.000 0.248 39 N C -1.361 174.087 175.510 -0.103 0.000 1.076 39 N CA 1.101 53.929 53.050 -0.369 0.000 0.696 39 N CB -1.131 37.173 38.487 -0.305 0.000 0.979 39 N HN 0.656 nan 8.380 nan 0.000 0.550 40 D N 0.501 120.880 120.400 -0.035 0.000 2.346 40 D HA 0.124 4.763 4.640 -0.001 0.000 0.260 40 D C -1.070 175.253 176.300 0.039 0.000 1.252 40 D CA -1.610 52.437 54.000 0.077 0.000 0.895 40 D CB 0.844 41.737 40.800 0.156 0.000 1.097 40 D HN 0.194 nan 8.370 nan 0.000 0.489 41 P HA -0.051 nan 4.420 nan 0.000 0.234 41 P C 0.676 177.859 177.300 -0.195 0.000 1.167 41 P CA 0.557 63.592 63.100 -0.108 0.000 0.763 41 P CB 0.046 31.646 31.700 -0.168 0.000 0.835 42 F N -0.701 119.243 119.950 -0.009 0.000 2.706 42 F HA 0.213 4.740 4.527 -0.001 0.000 0.308 42 F C 0.666 176.454 175.800 -0.020 0.000 1.095 42 F CA -0.076 57.906 58.000 -0.030 0.000 1.244 42 F CB 0.061 39.026 39.000 -0.059 0.000 1.063 42 F HN -0.171 nan 8.300 nan 0.000 0.582 43 D N 1.476 121.962 120.400 0.144 0.000 2.718 43 D HA -0.205 4.435 4.640 -0.001 0.000 0.242 43 D C -0.173 176.143 176.300 0.026 0.000 1.123 43 D CA 0.558 54.599 54.000 0.069 0.000 0.690 43 D CB -0.938 39.913 40.800 0.085 0.000 1.059 43 D HN 0.175 nan 8.370 nan 0.000 0.429 44 M N -0.251 119.305 119.600 -0.074 0.000 2.314 44 M HA 0.364 4.844 4.480 -0.001 0.000 0.342 44 M C 0.503 176.458 176.300 -0.575 0.000 1.171 44 M CA -0.770 54.310 55.300 -0.366 0.000 1.098 44 M CB 1.854 34.071 32.600 -0.637 0.000 1.559 44 M HN -0.182 nan 8.290 nan 0.000 0.459 45 V N 3.199 122.712 119.914 -0.669 0.000 2.383 45 V HA 0.277 4.396 4.120 -0.001 0.000 0.275 45 V C -1.029 174.650 176.094 -0.692 0.000 1.036 45 V CA -0.478 61.468 62.300 -0.591 0.000 0.889 45 V CB 0.334 31.862 31.823 -0.491 0.000 0.985 45 V HN 0.558 nan 8.190 nan 0.000 0.459 46 Y N 3.322 123.370 120.300 -0.419 0.000 2.360 46 Y HA 0.683 5.232 4.550 -0.001 0.000 0.337 46 Y C 0.046 175.696 175.900 -0.417 0.000 1.039 46 Y CA -0.911 56.878 58.100 -0.518 0.000 1.109 46 Y CB 1.869 39.710 38.460 -1.031 0.000 1.201 46 Y HN 0.327 nan 8.280 nan 0.000 0.458 47 V N 4.984 124.917 119.914 0.031 0.000 2.588 47 V HA 0.380 4.499 4.120 -0.001 0.000 0.304 47 V C -0.425 175.836 176.094 0.279 0.000 1.042 47 V CA -1.006 61.383 62.300 0.148 0.000 0.877 47 V CB 1.845 33.767 31.823 0.166 0.000 0.996 47 V HN 0.718 nan 8.190 nan 0.000 0.425 48 M N 6.191 125.971 119.600 0.301 0.000 2.061 48 M HA 0.545 5.025 4.480 -0.001 0.000 0.346 48 M C -0.757 175.709 176.300 0.277 0.000 1.112 48 M CA 0.025 55.518 55.300 0.322 0.000 1.021 48 M CB 1.042 33.845 32.600 0.337 0.000 1.530 48 M HN 0.688 nan 8.290 nan 0.000 0.437 49 M N 4.873 124.663 119.600 0.317 0.000 2.213 49 M HA 0.339 4.818 4.480 -0.001 0.000 0.286 49 M C -0.504 175.942 176.300 0.242 0.000 1.008 49 M CA 0.128 55.578 55.300 0.250 0.000 0.937 49 M CB 1.225 33.960 32.600 0.225 0.000 1.600 49 M HN 0.745 nan 8.290 nan 0.000 0.450 50 N N 3.268 122.065 118.700 0.162 0.000 2.756 50 N HA -0.165 4.575 4.740 -0.001 0.000 0.248 50 N C 0.025 175.619 175.510 0.140 0.000 1.062 50 N CA 1.410 54.540 53.050 0.134 0.000 0.696 50 N CB -0.957 37.613 38.487 0.137 0.000 0.946 50 N HN 1.172 nan 8.380 nan 0.000 0.548 51 S N -3.519 112.258 115.700 0.127 0.000 3.270 51 S HA -0.285 4.184 4.470 -0.001 0.000 0.293 51 S C 0.048 174.795 174.600 0.245 0.000 1.278 51 S CA 1.890 60.163 58.200 0.122 0.000 1.038 51 S CB -1.346 61.898 63.200 0.074 0.000 1.218 51 S HN 0.632 nan 8.310 nan 0.000 0.659 52 K N 0.036 120.571 120.400 0.225 0.000 2.267 52 K HA 0.779 5.099 4.320 -0.001 0.000 0.246 52 K C -0.826 175.749 176.600 -0.042 0.000 0.954 52 K CA -1.025 55.291 56.287 0.050 0.000 0.824 52 K CB 1.556 33.948 32.500 -0.179 0.000 1.167 52 K HN 0.147 nan 8.250 nan 0.000 0.431 53 L N 2.611 123.645 121.223 -0.316 0.000 2.307 53 L HA 0.564 4.904 4.340 -0.001 0.000 0.284 53 L C -1.613 174.959 176.870 -0.497 0.000 1.023 53 L CA -0.044 54.672 54.840 -0.205 0.000 0.810 53 L CB 0.458 42.416 42.059 -0.167 0.000 1.231 53 L HN 0.480 nan 8.230 nan 0.000 0.423 54 F N 2.423 122.402 119.950 0.048 0.000 2.611 54 F HA 0.805 5.331 4.527 -0.001 0.000 0.324 54 F C 0.163 175.952 175.800 -0.018 0.000 1.061 54 F CA -0.545 57.453 58.000 -0.003 0.000 0.954 54 F CB 2.299 41.281 39.000 -0.031 0.000 1.301 54 F HN 0.483 nan 8.300 nan 0.000 0.482 55 S N 0.752 116.526 115.700 0.123 0.000 2.537 55 S HA 0.553 5.022 4.470 -0.001 0.000 0.271 55 S C -2.071 172.510 174.600 -0.031 0.000 1.148 55 S CA -0.579 57.582 58.200 -0.066 0.000 0.868 55 S CB 1.211 64.404 63.200 -0.012 0.000 1.115 55 S HN 0.955 nan 8.310 nan 0.000 0.461 56 H N 1.350 120.427 119.070 0.013 0.000 3.029 56 H HA 0.581 5.137 4.556 -0.001 0.000 0.358 56 H C -0.454 175.027 175.328 0.254 0.000 1.129 56 H CA -0.677 55.510 56.048 0.232 0.000 1.230 56 H CB 0.653 30.515 29.762 0.167 0.000 1.827 56 H HN 0.741 nan 8.280 nan 0.000 0.530 57 V N 1.724 121.907 119.914 0.448 0.000 2.872 57 V HA 0.095 4.215 4.120 -0.001 0.000 0.307 57 V C 0.022 176.316 176.094 0.333 0.000 1.072 57 V CA -0.542 61.909 62.300 0.251 0.000 1.148 57 V CB 0.030 31.976 31.823 0.205 0.000 0.954 57 V HN 0.749 nan 8.190 nan 0.000 0.490 58 Y N 5.555 125.922 120.300 0.112 0.000 2.359 58 Y HA 0.642 5.191 4.550 -0.001 0.000 0.334 58 Y C -0.131 175.853 175.900 0.141 0.000 1.058 58 Y CA -1.139 57.051 58.100 0.149 0.000 1.244 58 Y CB 0.663 39.153 38.460 0.051 0.000 1.187 58 Y HN 0.630 nan 8.280 nan 0.000 0.510 59 I N 8.405 128.741 120.570 -0.390 0.000 2.389 59 I HA 0.188 4.357 4.170 -0.001 0.000 0.288 59 I C 0.444 176.192 176.117 -0.615 0.000 0.999 59 I CA -0.935 60.118 61.300 -0.412 0.000 1.129 59 I CB 1.857 39.778 38.000 -0.132 0.000 1.288 59 I HN 0.727 nan 8.210 nan 0.000 0.444 60 K N 4.171 124.240 120.400 -0.552 0.000 2.007 60 K HA -0.109 4.211 4.320 -0.001 0.000 0.206 60 K C 0.668 177.178 176.600 -0.151 0.000 1.047 60 K CA 1.395 57.472 56.287 -0.351 0.000 0.937 60 K CB -0.345 32.087 32.500 -0.113 0.000 0.718 60 K HN 0.399 nan 8.250 nan 0.000 0.438 61 D N 0.923 121.261 120.400 -0.102 0.000 2.182 61 D HA -0.106 4.534 4.640 -0.001 0.000 0.201 61 D C 0.577 176.843 176.300 -0.057 0.000 0.986 61 D CA 0.795 54.762 54.000 -0.054 0.000 0.847 61 D CB -0.249 40.530 40.800 -0.035 0.000 0.942 61 D HN 0.247 nan 8.370 nan 0.000 0.467 62 C N 1.637 120.887 119.300 -0.083 0.000 2.303 62 C HA 0.335 4.794 4.460 -0.001 0.000 0.326 62 C C 0.236 175.180 174.990 -0.077 0.000 1.285 62 C CA -1.190 57.789 59.018 -0.065 0.000 1.675 62 C CB -0.084 27.623 27.740 -0.054 0.000 2.289 62 C HN -0.004 nan 8.230 nan 0.000 0.512 63 K N 4.264 124.627 120.400 -0.062 0.000 2.383 63 K HA 0.337 4.656 4.320 -0.001 0.000 0.286 63 K C -0.045 176.493 176.600 -0.103 0.000 1.051 63 K CA -0.110 56.135 56.287 -0.070 0.000 0.974 63 K CB 0.654 33.122 32.500 -0.054 0.000 0.968 63 K HN 0.749 nan 8.250 nan 0.000 0.475 64 V N 2.582 122.404 119.914 -0.153 0.000 2.385 64 V HA 0.371 4.490 4.120 -0.001 0.000 0.269 64 V C 0.369 176.329 176.094 -0.225 0.000 1.043 64 V CA -0.643 61.507 62.300 -0.250 0.000 0.906 64 V CB 1.317 32.823 31.823 -0.529 0.000 0.995 64 V HN 0.720 nan 8.190 nan 0.000 0.467 65 R N 2.412 122.795 120.500 -0.195 0.000 2.472 65 R HA 0.366 4.705 4.340 -0.001 0.000 0.279 65 R C 0.152 176.318 176.300 -0.222 0.000 0.953 65 R CA 0.073 56.068 56.100 -0.174 0.000 1.088 65 R CB -0.124 30.103 30.300 -0.121 0.000 1.197 65 R HN 0.912 nan 8.270 nan 0.000 0.536 66 Q N -0.552 119.067 119.800 -0.302 0.000 2.334 66 Q HA 0.474 4.813 4.340 -0.001 0.000 0.249 66 Q C -1.406 174.207 176.000 -0.645 0.000 0.909 66 Q CA -0.184 55.370 55.803 -0.414 0.000 0.823 66 Q CB 1.655 30.199 28.738 -0.323 0.000 1.353 66 Q HN 0.040 nan 8.270 nan 0.000 0.433 67 S N 2.539 117.843 115.700 -0.659 0.000 2.745 67 S HA 0.825 5.294 4.470 -0.001 0.000 0.292 67 S C -1.220 172.791 174.600 -0.982 0.000 1.127 67 S CA -0.364 57.439 58.200 -0.661 0.000 1.007 67 S CB 0.515 63.593 63.200 -0.202 0.000 1.165 67 S HN 0.473 nan 8.310 nan 0.000 0.544 68 F N 1.119 121.028 119.950 -0.068 0.000 2.539 68 F HA 0.371 4.897 4.527 -0.001 0.000 0.318 68 F C 0.103 175.918 175.800 0.025 0.000 1.135 68 F CA -0.838 57.100 58.000 -0.104 0.000 0.915 68 F CB 1.236 39.946 39.000 -0.483 0.000 1.176 68 F HN 0.513 nan 8.300 nan 0.000 0.440 69 E N 3.501 123.825 120.200 0.206 0.000 2.351 69 E HA 0.112 4.461 4.350 -0.001 0.000 0.266 69 E C 0.089 176.612 176.600 -0.128 0.000 1.031 69 E CA 0.052 56.374 56.400 -0.129 0.000 0.911 69 E CB 0.620 30.249 29.700 -0.117 0.000 0.986 69 E HN 0.822 nan 8.360 nan 0.000 0.446 70 L N 3.304 124.402 121.223 -0.208 0.000 2.298 70 L HA 0.310 4.649 4.340 -0.001 0.000 0.209 70 L C 0.516 177.258 176.870 -0.213 0.000 1.084 70 L CA 0.453 55.211 54.840 -0.137 0.000 0.816 70 L CB 0.192 42.205 42.059 -0.078 0.000 0.967 70 L HN 0.604 nan 8.230 nan 0.000 0.460 71 A N -0.633 121.979 122.820 -0.347 0.000 2.577 71 A HA 0.584 4.903 4.320 -0.001 0.000 0.297 71 A C -0.678 176.694 177.584 -0.353 0.000 1.060 71 A CA -0.377 51.410 52.037 -0.416 0.000 0.697 71 A CB 1.400 19.935 19.000 -0.776 0.000 1.281 71 A HN 0.049 nan 8.150 nan 0.000 0.402 72 S N 1.547 117.180 115.700 -0.111 0.000 2.634 72 S HA 0.813 5.283 4.470 -0.001 0.000 0.296 72 S C -2.338 172.375 174.600 0.189 0.000 1.104 72 S CA -1.522 56.720 58.200 0.070 0.000 0.920 72 S CB 1.656 64.917 63.200 0.102 0.000 1.111 72 S HN 0.273 nan 8.310 nan 0.000 0.493 73 P HA -0.140 nan 4.420 nan 0.000 0.218 73 P C 0.670 178.008 177.300 0.063 0.000 1.154 73 P CA 1.605 64.811 63.100 0.176 0.000 0.872 73 P CB 0.028 31.783 31.700 0.091 0.000 0.790 74 K N -2.414 117.971 120.400 -0.026 0.000 2.374 74 K HA 0.056 4.376 4.320 -0.001 0.000 0.196 74 K C 0.120 176.424 176.600 -0.492 0.000 1.023 74 K CA 0.219 56.366 56.287 -0.233 0.000 1.103 74 K CB 0.224 32.551 32.500 -0.287 0.000 0.848 74 K HN 0.344 nan 8.250 nan 0.000 0.528 75 H N 0.582 119.664 119.070 0.021 0.000 2.488 75 H HA 0.094 4.649 4.556 -0.001 0.000 0.237 75 H C 0.353 175.658 175.328 -0.039 0.000 1.395 75 H CA -0.083 55.959 56.048 -0.010 0.000 1.491 75 H CB 0.814 30.563 29.762 -0.023 0.000 1.567 75 H HN 0.078 nan 8.280 nan 0.000 0.508 76 T N -2.510 112.069 114.554 0.042 0.000 3.040 76 T HA -0.084 4.266 4.350 -0.001 0.000 0.250 76 T C 1.680 176.388 174.700 0.012 0.000 1.058 76 T CA -0.142 61.962 62.100 0.007 0.000 0.988 76 T CB 0.554 69.446 68.868 0.039 0.000 0.993 76 T HN 0.431 nan 8.240 nan 0.000 0.519 77 E N 2.566 122.789 120.200 0.038 0.000 2.160 77 E HA -0.110 4.239 4.350 -0.001 0.000 0.195 77 E C 2.119 178.740 176.600 0.035 0.000 0.991 77 E CA 1.575 57.998 56.400 0.039 0.000 0.810 77 E CB -1.240 28.495 29.700 0.058 0.000 0.742 77 E HN 0.524 nan 8.360 nan 0.000 0.466 78 G N 2.393 111.210 108.800 0.028 0.000 2.514 78 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 78 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 78 G C 1.851 176.756 174.900 0.009 0.000 1.198 78 G CA 1.496 46.604 45.100 0.014 0.000 0.780 78 G HN 0.255 nan 8.290 nan 0.000 0.565 79 L N 0.311 121.524 121.223 -0.018 0.000 2.012 79 L HA -0.093 4.247 4.340 -0.001 0.000 0.210 79 L C 2.941 179.806 176.870 -0.008 0.000 1.073 79 L CA 0.966 55.793 54.840 -0.021 0.000 0.748 79 L CB -0.422 41.609 42.059 -0.048 0.000 0.891 79 L HN 0.255 nan 8.230 nan 0.000 0.431 80 I N -0.829 119.738 120.570 -0.005 0.000 2.394 80 I HA -0.259 3.910 4.170 -0.001 0.000 0.251 80 I C 2.635 178.759 176.117 0.012 0.000 1.136 80 I CA 1.169 62.467 61.300 -0.004 0.000 1.425 80 I CB -0.411 37.587 38.000 -0.003 0.000 1.079 80 I HN 0.245 nan 8.210 nan 0.000 0.425 81 R N 0.335 120.854 120.500 0.032 0.000 2.119 81 R HA -0.014 4.326 4.340 -0.001 0.000 0.222 81 R C 2.440 178.781 176.300 0.069 0.000 1.088 81 R CA 0.950 57.079 56.100 0.048 0.000 0.984 81 R CB -0.044 30.315 30.300 0.099 0.000 0.884 81 R HN 0.206 nan 8.270 nan 0.000 0.447 82 S N 0.741 116.498 115.700 0.094 0.000 2.447 82 S HA -0.030 4.439 4.470 -0.001 0.000 0.233 82 S C 1.772 176.412 174.600 0.066 0.000 1.006 82 S CA 0.756 59.024 58.200 0.112 0.000 0.957 82 S CB -0.033 63.212 63.200 0.075 0.000 0.773 82 S HN 0.244 nan 8.310 nan 0.000 0.507 83 I N 1.425 122.018 120.570 0.038 0.000 2.235 83 I HA -0.118 4.051 4.170 -0.001 0.000 0.241 83 I C 2.442 178.653 176.117 0.157 0.000 1.085 83 I CA 1.061 62.394 61.300 0.056 0.000 1.378 83 I CB -0.486 37.530 38.000 0.027 0.000 1.076 83 I HN 0.300 nan 8.210 nan 0.000 0.415 84 E N 1.163 121.421 120.200 0.096 0.000 2.058 84 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 84 E C 2.237 178.829 176.600 -0.014 0.000 0.997 84 E CA 1.491 57.938 56.400 0.078 0.000 0.801 84 E CB -0.429 29.262 29.700 -0.015 0.000 0.746 84 E HN 0.593 nan 8.360 nan 0.000 0.450 85 G N 0.705 109.402 108.800 -0.172 0.000 2.432 85 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.219 85 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.219 85 G C 1.324 176.149 174.900 -0.124 0.000 1.135 85 G CA 1.248 46.080 45.100 -0.445 0.000 0.767 85 G HN 0.387 nan 8.290 nan 0.000 0.550 86 H N -1.187 117.808 119.070 -0.125 0.000 2.456 86 H HA -0.045 4.511 4.556 -0.001 0.000 0.296 86 H C 1.912 177.062 175.328 -0.297 0.000 1.079 86 H CA 1.490 57.415 56.048 -0.206 0.000 1.322 86 H CB -0.043 29.527 29.762 -0.322 0.000 1.388 86 H HN 0.445 nan 8.280 nan 0.000 0.538 87 Y N -0.833 119.463 120.300 -0.006 0.000 2.441 87 Y HA 0.084 4.634 4.550 -0.000 0.000 0.288 87 Y C 2.006 177.857 175.900 -0.082 0.000 1.118 87 Y CA 0.913 58.986 58.100 -0.044 0.000 1.215 87 Y CB 0.729 39.216 38.460 0.045 0.000 1.118 87 Y HN 0.269 nan 8.280 nan 0.000 0.547 88 V N -3.449 116.491 119.914 0.043 0.000 3.166 88 V HA 0.684 4.804 4.120 -0.001 0.000 0.332 88 V C 0.947 176.991 176.094 -0.083 0.000 1.434 88 V CA -0.197 62.096 62.300 -0.012 0.000 1.121 88 V CB -0.272 31.545 31.823 -0.010 0.000 1.062 88 V HN 0.405 nan 8.190 nan 0.000 0.489 89 G N 1.141 109.864 108.800 -0.128 0.000 2.582 89 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.300 89 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.300 89 G C -0.549 174.160 174.900 -0.317 0.000 1.300 89 G CA 1.034 46.074 45.100 -0.100 0.000 0.959 89 G HN 0.826 nan 8.290 nan 0.000 0.548 90 Y N 0.012 120.310 120.300 -0.003 0.000 2.396 90 Y HA 0.559 5.108 4.550 -0.001 0.000 0.332 90 Y C 0.065 175.948 175.900 -0.028 0.000 1.034 90 Y CA -0.548 57.541 58.100 -0.019 0.000 1.057 90 Y CB 2.151 40.598 38.460 -0.021 0.000 1.220 90 Y HN 0.686 nan 8.280 nan 0.000 0.440 91 E N 4.247 124.487 120.200 0.067 0.000 2.115 91 E HA 0.432 4.781 4.350 -0.001 0.000 0.282 91 E C -1.109 175.468 176.600 -0.037 0.000 0.987 91 E CA -0.452 55.956 56.400 0.013 0.000 0.797 91 E CB 0.764 30.450 29.700 -0.024 0.000 1.086 91 E HN 0.613 nan 8.360 nan 0.000 0.397 92 L N 4.370 125.588 121.223 -0.007 0.000 2.439 92 L HA 0.073 4.412 4.340 -0.001 0.000 0.269 92 L C 1.770 178.627 176.870 -0.023 0.000 1.179 92 L CA -0.621 54.203 54.840 -0.026 0.000 0.828 92 L CB 0.455 42.530 42.059 0.026 0.000 1.106 92 L HN 0.698 nan 8.230 nan 0.000 0.467 93 H N 0.225 119.316 119.070 0.035 0.000 2.326 93 H HA -0.057 4.498 4.556 -0.001 0.000 0.301 93 H C 0.023 175.366 175.328 0.024 0.000 1.081 93 H CA 0.900 56.964 56.048 0.028 0.000 1.334 93 H CB 0.181 29.956 29.762 0.021 0.000 1.385 93 H HN 0.596 nan 8.280 nan 0.000 0.504 94 D N 0.989 121.479 120.400 0.152 0.000 2.472 94 D HA 0.027 4.666 4.640 -0.001 0.000 0.248 94 D C 0.641 176.981 176.300 0.067 0.000 1.174 94 D CA 0.289 54.341 54.000 0.086 0.000 0.883 94 D CB 0.284 41.125 40.800 0.067 0.000 1.149 94 D HN 0.299 nan 8.370 nan 0.000 0.488 95 G N 2.801 111.634 108.800 0.056 0.000 2.138 95 G HA2 0.169 4.129 3.960 -0.001 0.000 0.244 95 G HA3 0.169 4.129 3.960 -0.001 0.000 0.244 95 G C 0.254 175.177 174.900 0.039 0.000 1.166 95 G CA 0.342 45.468 45.100 0.043 0.000 0.902 95 G HN 0.536 nan 8.290 nan 0.000 0.460 96 K N 0.864 121.285 120.400 0.035 0.000 2.931 96 K HA 0.352 4.672 4.320 -0.001 0.000 0.292 96 K C -1.601 175.024 176.600 0.042 0.000 1.077 96 K CA -0.763 55.548 56.287 0.040 0.000 0.829 96 K CB 0.891 33.419 32.500 0.045 0.000 1.488 96 K HN 0.544 nan 8.250 nan 0.000 0.358 97 Q N 2.547 122.377 119.800 0.051 0.000 2.285 97 Q HA 0.485 4.824 4.340 -0.001 0.000 0.269 97 Q C -1.749 174.301 176.000 0.082 0.000 1.030 97 Q CA -0.770 55.070 55.803 0.061 0.000 0.788 97 Q CB 1.543 30.308 28.738 0.044 0.000 1.266 97 Q HN 0.552 nan 8.270 nan 0.000 0.438 98 L N 2.898 124.191 121.223 0.116 0.000 2.356 98 L HA 0.437 4.776 4.340 -0.001 0.000 0.277 98 L C 0.283 177.262 176.870 0.182 0.000 0.996 98 L CA -0.681 54.241 54.840 0.136 0.000 0.822 98 L CB 2.078 44.209 42.059 0.120 0.000 1.256 98 L HN 0.786 nan 8.230 nan 0.000 0.413 99 S N 2.451 118.233 115.700 0.136 0.000 2.572 99 S HA 0.031 4.500 4.470 -0.001 0.000 0.267 99 S C 1.138 175.854 174.600 0.193 0.000 1.361 99 S CA -0.236 58.043 58.200 0.132 0.000 1.009 99 S CB 0.855 64.100 63.200 0.075 0.000 0.888 99 S HN 0.682 nan 8.310 nan 0.000 0.553 100 I N 1.015 121.705 120.570 0.200 0.000 2.394 100 I HA -0.152 4.018 4.170 -0.001 0.000 0.251 100 I C 2.155 178.327 176.117 0.093 0.000 1.136 100 I CA 1.414 62.861 61.300 0.246 0.000 1.425 100 I CB -0.354 37.805 38.000 0.264 0.000 1.079 100 I HN 0.796 nan 8.210 nan 0.000 0.425 101 S N 0.695 116.454 115.700 0.098 0.000 2.355 101 S HA -0.179 4.291 4.470 -0.001 0.000 0.222 101 S C 1.575 176.225 174.600 0.083 0.000 1.031 101 S CA 1.532 59.794 58.200 0.103 0.000 0.993 101 S CB -0.396 62.900 63.200 0.161 0.000 0.859 101 S HN 0.518 nan 8.310 nan 0.000 0.453 102 D N 1.065 121.549 120.400 0.140 0.000 2.178 102 D HA -0.052 4.588 4.640 -0.001 0.000 0.201 102 D C 1.784 178.110 176.300 0.043 0.000 0.980 102 D CA 0.708 54.796 54.000 0.146 0.000 0.842 102 D CB -0.331 40.589 40.800 0.199 0.000 0.948 102 D HN 0.219 nan 8.370 nan 0.000 0.472 103 M N 0.173 119.764 119.600 -0.014 0.000 2.108 103 M HA -0.129 4.350 4.480 -0.001 0.000 0.261 103 M C 2.012 178.198 176.300 -0.191 0.000 1.066 103 M CA 1.330 56.539 55.300 -0.152 0.000 1.107 103 M CB -0.252 32.115 32.600 -0.389 0.000 1.356 103 M HN 0.008 nan 8.290 nan 0.000 0.406 104 M N -1.052 118.439 119.600 -0.182 0.000 2.156 104 M HA -0.038 4.442 4.480 -0.001 0.000 0.264 104 M C 1.988 178.109 176.300 -0.298 0.000 1.067 104 M CA 1.712 56.870 55.300 -0.237 0.000 1.131 104 M CB -0.256 32.224 32.600 -0.201 0.000 1.368 104 M HN 0.328 nan 8.290 nan 0.000 0.416 105 A N -0.383 122.247 122.820 -0.317 0.000 1.908 105 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 105 A C 2.189 179.723 177.584 -0.083 0.000 1.181 105 A CA 2.226 54.010 52.037 -0.421 0.000 0.627 105 A CB -1.177 17.319 19.000 -0.840 0.000 0.818 105 A HN 0.595 nan 8.150 nan 0.000 0.445 106 S N -0.972 114.744 115.700 0.027 0.000 2.359 106 S HA -0.215 4.254 4.470 -0.001 0.000 0.222 106 S C 2.227 176.819 174.600 -0.013 0.000 1.038 106 S CA 1.689 59.932 58.200 0.072 0.000 1.051 106 S CB -0.362 62.861 63.200 0.038 0.000 0.944 106 S HN 0.607 nan 8.310 nan 0.000 0.433 107 Q N 0.101 119.831 119.800 -0.116 0.000 2.181 107 Q HA -0.054 4.285 4.340 -0.001 0.000 0.205 107 Q C 2.063 177.967 176.000 -0.161 0.000 0.980 107 Q CA 0.856 56.564 55.803 -0.157 0.000 0.862 107 Q CB -0.557 28.031 28.738 -0.250 0.000 0.905 107 Q HN 0.454 nan 8.270 nan 0.000 0.429 108 L N -1.267 119.795 121.223 -0.268 0.000 2.202 108 L HA 0.039 4.378 4.340 -0.001 0.000 0.205 108 L C 1.284 178.034 176.870 -0.199 0.000 1.083 108 L CA 1.545 56.169 54.840 -0.360 0.000 0.790 108 L CB -0.174 41.369 42.059 -0.859 0.000 0.942 108 L HN -0.000 nan 8.230 nan 0.000 0.452 109 F N -0.999 119.004 119.950 0.088 0.000 2.727 109 F HA 0.291 4.818 4.527 -0.001 0.000 0.302 109 F C 1.472 177.313 175.800 0.068 0.000 1.107 109 F CA -0.192 57.864 58.000 0.092 0.000 1.277 109 F CB -0.033 39.057 39.000 0.149 0.000 1.079 109 F HN 0.064 nan 8.300 nan 0.000 0.594 110 E N -0.149 120.184 120.200 0.222 0.000 2.685 110 E HA 0.057 4.407 4.350 -0.001 0.000 0.208 110 E C -0.492 176.176 176.600 0.113 0.000 0.996 110 E CA -0.014 56.456 56.400 0.116 0.000 1.054 110 E CB 0.387 30.120 29.700 0.054 0.000 1.075 110 E HN -0.015 nan 8.360 nan 0.000 0.460 111 D N 1.764 122.263 120.400 0.165 0.000 2.460 111 D HA -0.001 4.639 4.640 -0.001 0.000 0.232 111 D C 0.951 177.361 176.300 0.184 0.000 1.079 111 D CA -0.070 54.055 54.000 0.208 0.000 0.864 111 D CB 0.944 41.905 40.800 0.268 0.000 1.048 111 D HN 0.246 nan 8.370 nan 0.000 0.523 112 E N 2.818 123.039 120.200 0.034 0.000 2.208 112 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 112 E C 0.666 177.240 176.600 -0.042 0.000 0.988 112 E CA 0.869 57.231 56.400 -0.063 0.000 0.828 112 E CB -0.226 29.347 29.700 -0.211 0.000 0.763 112 E HN 0.487 nan 8.360 nan 0.000 0.478 113 Y N 0.188 120.574 120.300 0.142 0.000 2.181 113 Y HA -0.146 4.403 4.550 -0.001 0.000 0.288 113 Y C 2.239 178.306 175.900 0.279 0.000 1.146 113 Y CA 1.196 59.395 58.100 0.165 0.000 1.164 113 Y CB -0.651 37.873 38.460 0.108 0.000 0.982 113 Y HN 0.083 nan 8.280 nan 0.000 0.515 114 F N 0.372 120.466 119.950 0.239 0.000 2.095 114 F HA -0.283 4.244 4.527 -0.001 0.000 0.298 114 F C 2.112 177.996 175.800 0.140 0.000 1.104 114 F CA 1.391 59.483 58.000 0.153 0.000 1.232 114 F CB -0.609 38.443 39.000 0.087 0.000 0.987 114 F HN -0.004 nan 8.300 nan 0.000 0.475 115 M N -0.722 118.887 119.600 0.015 0.000 2.080 115 M HA -0.256 4.223 4.480 -0.001 0.000 0.260 115 M C 2.246 178.535 176.300 -0.017 0.000 1.068 115 M CA 1.678 56.935 55.300 -0.072 0.000 1.109 115 M CB -1.966 30.656 32.600 0.036 0.000 1.342 115 M HN 0.414 nan 8.290 nan 0.000 0.405 116 Y N 0.577 120.858 120.300 -0.032 0.000 2.165 116 Y HA -0.135 4.414 4.550 -0.001 0.000 0.286 116 Y C 2.198 178.077 175.900 -0.035 0.000 1.155 116 Y CA 2.010 60.084 58.100 -0.043 0.000 1.164 116 Y CB -0.685 37.776 38.460 0.000 0.000 0.978 116 Y HN 0.247 nan 8.280 nan 0.000 0.513 117 G N 0.058 108.932 108.800 0.123 0.000 2.421 117 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.217 117 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.217 117 G C 1.611 176.527 174.900 0.026 0.000 1.143 117 G CA 0.953 46.116 45.100 0.104 0.000 0.784 117 G HN 0.455 nan 8.290 nan 0.000 0.541 118 L N -0.354 120.824 121.223 -0.075 0.000 2.027 118 L HA -0.098 4.241 4.340 -0.001 0.000 0.206 118 L C 3.089 179.909 176.870 -0.082 0.000 1.074 118 L CA 1.085 55.926 54.840 0.000 0.000 0.745 118 L CB -0.498 41.451 42.059 -0.184 0.000 0.898 118 L HN 0.221 nan 8.230 nan 0.000 0.433 119 Q N -0.332 119.062 119.800 -0.677 0.000 1.991 119 Q HA -0.300 4.039 4.340 -0.001 0.000 0.213 119 Q C 2.105 177.833 176.000 -0.454 0.000 1.022 119 Q CA 2.745 57.893 55.803 -1.091 0.000 0.877 119 Q CB -0.559 27.636 28.738 -0.905 0.000 0.970 119 Q HN 0.454 nan 8.270 nan 0.000 0.414 120 T N 0.141 114.450 114.554 -0.407 0.000 2.946 120 T HA -0.172 4.178 4.350 -0.001 0.000 0.271 120 T C 1.317 175.986 174.700 -0.052 0.000 1.104 120 T CA 0.926 62.868 62.100 -0.264 0.000 1.114 120 T CB -0.373 68.287 68.868 -0.347 0.000 0.867 120 T HN 0.341 nan 8.240 nan 0.000 0.513 121 Y N 1.399 121.657 120.300 -0.070 0.000 2.181 121 Y HA 0.114 4.663 4.550 -0.001 0.000 0.288 121 Y C 1.180 177.052 175.900 -0.047 0.000 1.146 121 Y CA 0.974 59.070 58.100 -0.006 0.000 1.164 121 Y CB 0.086 38.607 38.460 0.102 0.000 0.982 121 Y HN 0.275 nan 8.280 nan 0.000 0.515 148 S N 0.819 116.373 115.700 -0.244 0.000 2.499 148 S HA 0.439 4.908 4.470 -0.001 0.000 0.275 148 S C 0.370 174.750 174.600 -0.366 0.000 1.257 148 S CA -0.162 57.763 58.200 -0.460 0.000 1.050 148 S CB 0.388 62.955 63.200 -1.056 0.000 0.937 148 S HN 0.696 nan 8.310 nan 0.000 0.490 149 N N 2.979 121.561 118.700 -0.196 0.000 2.557 149 N HA 0.041 4.780 4.740 -0.001 0.000 0.217 149 N C 0.532 176.076 175.510 0.057 0.000 1.062 149 N CA 1.311 54.328 53.050 -0.055 0.000 0.863 149 N CB -0.083 38.386 38.487 -0.030 0.000 1.390 149 N HN 0.832 nan 8.380 nan 0.000 0.445 150 T N 0.230 114.894 114.554 0.184 0.000 8.285 150 T HA -0.229 4.121 4.350 -0.001 0.000 0.317 150 T C -0.452 174.403 174.700 0.258 0.000 2.029 150 T CA 1.632 63.903 62.100 0.285 0.000 3.092 150 T CB -1.363 67.662 68.868 0.262 0.000 2.254 150 T HN 0.446 nan 8.240 nan 0.000 1.172 151 D N 0.966 121.478 120.400 0.187 0.000 2.347 151 D HA 0.462 5.102 4.640 -0.001 0.000 0.235 151 D C 1.192 177.614 176.300 0.204 0.000 1.149 151 D CA -0.281 53.823 54.000 0.174 0.000 0.850 151 D CB 1.171 42.036 40.800 0.109 0.000 1.061 151 D HN 0.056 nan 8.370 nan 0.000 0.487 152 V N 5.161 125.230 119.914 0.259 0.000 2.332 152 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 152 V C 2.240 178.464 176.094 0.218 0.000 1.055 152 V CA 1.154 63.641 62.300 0.312 0.000 1.038 152 V CB -0.360 31.571 31.823 0.181 0.000 0.651 152 V HN 0.681 nan 8.190 nan 0.000 0.450 153 I N 0.344 121.028 120.570 0.190 0.000 2.252 153 I HA -0.191 3.979 4.170 -0.001 0.000 0.245 153 I C 2.735 178.936 176.117 0.141 0.000 1.102 153 I CA 1.824 63.255 61.300 0.219 0.000 1.385 153 I CB -1.543 36.579 38.000 0.203 0.000 1.064 153 I HN 0.322 nan 8.210 nan 0.000 0.414 154 A N 1.330 124.199 122.820 0.080 0.000 1.883 154 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 154 A C 2.176 179.723 177.584 -0.062 0.000 1.186 154 A CA 1.824 53.870 52.037 0.015 0.000 0.624 154 A CB -0.759 18.245 19.000 0.006 0.000 0.822 154 A HN 0.423 nan 8.150 nan 0.000 0.444 155 N N 0.057 118.686 118.700 -0.120 0.000 2.043 155 N HA -0.140 4.599 4.740 -0.001 0.000 0.193 155 N C 1.749 177.024 175.510 -0.392 0.000 1.037 155 N CA 1.825 54.662 53.050 -0.355 0.000 0.851 155 N CB -0.413 37.679 38.487 -0.658 0.000 1.027 155 N HN 0.562 nan 8.380 nan 0.000 0.422 156 I N 1.657 122.062 120.570 -0.275 0.000 2.264 156 I HA -0.230 3.940 4.170 -0.001 0.000 0.248 156 I C 2.102 178.130 176.117 -0.149 0.000 1.111 156 I CA 1.117 62.262 61.300 -0.258 0.000 1.382 156 I CB -0.211 37.580 38.000 -0.349 0.000 1.060 156 I HN 0.175 nan 8.210 nan 0.000 0.418 157 E N 0.277 120.436 120.200 -0.069 0.000 2.077 157 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 157 E C 2.252 178.845 176.600 -0.011 0.000 0.989 157 E CA 1.219 57.624 56.400 0.009 0.000 0.800 157 E CB -0.125 29.605 29.700 0.051 0.000 0.746 157 E HN 0.435 nan 8.360 nan 0.000 0.452 158 M N 0.685 120.234 119.600 -0.085 0.000 2.156 158 M HA -0.128 4.351 4.480 -0.001 0.000 0.264 158 M C 2.134 178.338 176.300 -0.159 0.000 1.067 158 M CA 1.178 56.408 55.300 -0.116 0.000 1.131 158 M CB -0.118 32.394 32.600 -0.147 0.000 1.368 158 M HN 0.151 nan 8.290 nan 0.000 0.416 159 L N -0.707 120.384 121.223 -0.219 0.000 2.013 159 L HA -0.302 4.038 4.340 -0.001 0.000 0.212 159 L C 2.339 179.029 176.870 -0.300 0.000 1.073 159 L CA 1.821 56.489 54.840 -0.287 0.000 0.753 159 L CB -1.090 40.762 42.059 -0.344 0.000 0.890 159 L HN 0.259 nan 8.230 nan 0.000 0.432 160 Y N 0.009 120.127 120.300 -0.303 0.000 2.207 160 Y HA -0.324 4.226 4.550 -0.001 0.000 0.287 160 Y C 2.826 178.596 175.900 -0.216 0.000 1.156 160 Y CA 1.565 59.502 58.100 -0.271 0.000 1.182 160 Y CB -0.219 38.132 38.460 -0.182 0.000 0.979 160 Y HN 0.253 nan 8.280 nan 0.000 0.521 161 Q N -0.222 119.565 119.800 -0.022 0.000 2.046 161 Q HA -0.163 4.176 4.340 -0.001 0.000 0.200 161 Q C 2.296 178.256 176.000 -0.067 0.000 0.975 161 Q CA 1.501 57.285 55.803 -0.032 0.000 0.836 161 Q CB -0.316 28.407 28.738 -0.026 0.000 0.896 161 Q HN 0.493 nan 8.270 nan 0.000 0.428 162 L N 0.420 121.573 121.223 -0.116 0.000 2.013 162 L HA -0.270 4.069 4.340 -0.001 0.000 0.212 162 L C 2.536 179.311 176.870 -0.158 0.000 1.073 162 L CA 1.208 55.977 54.840 -0.118 0.000 0.753 162 L CB -0.744 41.200 42.059 -0.191 0.000 0.890 162 L HN 0.250 nan 8.230 nan 0.000 0.432 163 A N 0.056 122.668 122.820 -0.346 0.000 1.978 163 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 163 A C 2.356 179.744 177.584 -0.326 0.000 1.170 163 A CA 2.185 53.835 52.037 -0.644 0.000 0.636 163 A CB -0.968 17.171 19.000 -1.435 0.000 0.810 163 A HN 0.568 nan 8.150 nan 0.000 0.448 164 T N -3.590 110.869 114.554 -0.157 0.000 3.113 164 T HA 0.177 4.526 4.350 -0.001 0.000 0.263 164 T C 1.372 176.083 174.700 0.018 0.000 1.143 164 T CA 1.181 63.273 62.100 -0.013 0.000 1.090 164 T CB -0.117 68.769 68.868 0.030 0.000 0.922 164 T HN 0.381 nan 8.240 nan 0.000 0.521 165 G N 0.632 109.450 108.800 0.029 0.000 3.126 165 G HA2 0.418 4.377 3.960 -0.001 0.000 0.224 165 G HA3 0.418 4.377 3.960 -0.001 0.000 0.224 165 G C 0.275 175.290 174.900 0.192 0.000 1.142 165 G CA -0.476 44.669 45.100 0.075 0.000 0.759 165 G HN 0.569 nan 8.290 nan 0.000 0.550 166 I N 1.913 122.593 120.570 0.183 0.000 2.330 166 I HA 0.260 4.429 4.170 -0.001 0.000 0.289 166 I C -0.974 175.280 176.117 0.228 0.000 1.001 166 I CA -0.934 60.502 61.300 0.227 0.000 1.193 166 I CB 1.447 39.593 38.000 0.242 0.000 1.345 166 I HN -0.130 nan 8.210 nan 0.000 0.461 167 N N 6.288 125.111 118.700 0.205 0.000 2.455 167 N HA 0.191 4.930 4.740 -0.001 0.000 0.280 167 N C -0.328 175.234 175.510 0.087 0.000 1.055 167 N CA -0.304 52.833 53.050 0.145 0.000 0.961 167 N CB 1.002 39.585 38.487 0.160 0.000 1.121 167 N HN 0.491 nan 8.380 nan 0.000 0.476 168 E N -0.622 119.605 120.200 0.045 0.000 2.252 168 E HA -0.143 4.206 4.350 -0.001 0.000 0.199 168 E C -2.185 174.406 176.600 -0.016 0.000 1.352 168 E CA -0.058 56.340 56.400 -0.002 0.000 0.682 168 E CB -1.086 28.617 29.700 0.005 0.000 1.142 168 E HN 0.483 nan 8.360 nan 0.000 0.367 169 P HA 0.089 nan 4.420 nan 0.000 0.276 169 P C 0.392 177.649 177.300 -0.073 0.000 1.230 169 P CA -0.254 62.819 63.100 -0.045 0.000 0.776 169 P CB 0.923 32.539 31.700 -0.141 0.000 0.888 170 V N 5.950 125.865 119.914 0.002 0.000 2.843 170 V HA -0.108 4.011 4.120 -0.001 0.000 0.305 170 V C -0.989 175.106 176.094 0.002 0.000 1.120 170 V CA -0.161 62.146 62.300 0.011 0.000 1.254 170 V CB -0.425 31.438 31.823 0.067 0.000 0.901 170 V HN 0.583 nan 8.190 nan 0.000 0.503 171 P HA -0.075 nan 4.420 nan 0.000 0.225 171 P C 1.113 178.426 177.300 0.022 0.000 1.148 171 P CA 0.853 63.936 63.100 -0.028 0.000 0.779 171 P CB 0.263 31.951 31.700 -0.020 0.000 0.780 172 E N -1.342 118.918 120.200 0.100 0.000 2.285 172 E HA -0.061 4.288 4.350 -0.001 0.000 0.194 172 E C 1.560 178.287 176.600 0.211 0.000 0.997 172 E CA 0.496 57.009 56.400 0.189 0.000 0.845 172 E CB -0.516 29.348 29.700 0.274 0.000 0.782 172 E HN 0.097 nan 8.360 nan 0.000 0.491 173 L N -0.009 121.296 121.223 0.136 0.000 2.023 173 L HA -0.110 4.229 4.340 -0.001 0.000 0.205 173 L C 2.201 179.143 176.870 0.121 0.000 1.073 173 L CA 1.131 56.026 54.840 0.090 0.000 0.745 173 L CB -1.058 41.087 42.059 0.144 0.000 0.900 173 L HN 0.056 nan 8.230 nan 0.000 0.435 174 V N -0.179 119.709 119.914 -0.043 0.000 2.231 174 V HA -0.332 3.788 4.120 -0.001 0.000 0.250 174 V C 2.575 178.679 176.094 0.017 0.000 1.058 174 V CA 2.111 64.344 62.300 -0.112 0.000 1.022 174 V CB -0.762 30.893 31.823 -0.279 0.000 0.640 174 V HN 0.394 nan 8.190 nan 0.000 0.445 175 E N 1.048 121.262 120.200 0.024 0.000 2.047 175 E HA -0.084 4.266 4.350 -0.001 0.000 0.191 175 E C 2.229 178.870 176.600 0.067 0.000 0.987 175 E CA 1.557 57.984 56.400 0.045 0.000 0.799 175 E CB -1.029 28.699 29.700 0.046 0.000 0.752 175 E HN 0.478 nan 8.360 nan 0.000 0.449 176 G N 0.968 109.827 108.800 0.099 0.000 2.529 176 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.219 176 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.219 176 G C 1.521 176.418 174.900 -0.006 0.000 1.177 176 G CA 1.217 46.358 45.100 0.068 0.000 0.773 176 G HN 0.374 nan 8.290 nan 0.000 0.573 177 L N 0.694 121.905 121.223 -0.021 0.000 2.141 177 L HA 0.146 4.486 4.340 -0.001 0.000 0.209 177 L C 2.647 179.506 176.870 -0.020 0.000 1.094 177 L CA 2.383 57.168 54.840 -0.090 0.000 0.763 177 L CB -0.460 41.490 42.059 -0.181 0.000 0.908 177 L HN 0.330 nan 8.230 nan 0.000 0.437 178 K N -0.705 119.718 120.400 0.038 0.000 2.057 178 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 178 K C 1.992 178.637 176.600 0.075 0.000 1.050 178 K CA 1.605 57.933 56.287 0.069 0.000 0.935 178 K CB -0.189 32.350 32.500 0.064 0.000 0.715 178 K HN 0.391 nan 8.250 nan 0.000 0.439 179 L N 0.335 121.594 121.223 0.060 0.000 2.093 179 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 179 L C 2.286 179.210 176.870 0.090 0.000 1.085 179 L CA 0.523 55.401 54.840 0.063 0.000 0.755 179 L CB -0.296 41.781 42.059 0.030 0.000 0.904 179 L HN -0.000 nan 8.230 nan 0.000 0.435 180 V N -0.155 119.804 119.914 0.075 0.000 2.379 180 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 180 V C 2.744 178.940 176.094 0.171 0.000 1.044 180 V CA 2.265 64.632 62.300 0.112 0.000 1.036 180 V CB -0.782 31.109 31.823 0.114 0.000 0.664 180 V HN 0.677 nan 8.190 nan 0.000 0.453 181 T N -2.141 112.498 114.554 0.143 0.000 2.951 181 T HA -0.176 4.174 4.350 -0.001 0.000 0.268 181 T C 1.688 176.532 174.700 0.240 0.000 1.073 181 T CA 1.513 63.749 62.100 0.227 0.000 1.134 181 T CB -0.139 68.912 68.868 0.304 0.000 0.884 181 T HN 0.592 nan 8.240 nan 0.000 0.479 182 E N 0.327 120.636 120.200 0.181 0.000 2.028 182 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 182 E C 1.841 178.542 176.600 0.168 0.000 0.988 182 E CA 0.885 57.370 56.400 0.142 0.000 0.799 182 E CB -0.373 29.393 29.700 0.109 0.000 0.755 182 E HN 0.566 nan 8.360 nan 0.000 0.447 183 F N 0.727 120.704 119.950 0.046 0.000 2.184 183 F HA -0.248 4.278 4.527 -0.001 0.000 0.301 183 F C 1.837 177.680 175.800 0.071 0.000 1.076 183 F CA 1.293 59.322 58.000 0.048 0.000 1.295 183 F CB 0.113 39.126 39.000 0.020 0.000 1.026 183 F HN -0.059 nan 8.300 nan 0.000 0.494 184 V N 0.064 119.994 119.914 0.027 0.000 3.052 184 V HA -0.087 4.032 4.120 -0.001 0.000 0.254 184 V C 0.506 176.627 176.094 0.046 0.000 1.100 184 V CA 0.443 62.688 62.300 -0.091 0.000 1.112 184 V CB -0.507 31.267 31.823 -0.083 0.000 0.738 184 V HN 0.141 nan 8.190 nan 0.000 0.469 185 Q N 1.787 121.610 119.800 0.037 0.000 2.283 185 Q HA 0.073 4.412 4.340 -0.001 0.000 0.269 185 Q C -0.387 175.598 176.000 -0.025 0.000 1.187 185 Q CA 0.318 56.117 55.803 -0.007 0.000 0.922 185 Q CB -0.249 28.475 28.738 -0.023 0.000 1.323 185 Q HN 0.363 nan 8.270 nan 0.000 0.432 186 D N 2.123 122.509 120.400 -0.023 0.000 2.425 186 D HA -0.014 4.625 4.640 -0.001 0.000 0.247 186 D C 0.472 176.733 176.300 -0.065 0.000 1.147 186 D CA 0.140 54.111 54.000 -0.049 0.000 0.879 186 D CB 0.685 41.447 40.800 -0.063 0.000 1.179 186 D HN 0.365 nan 8.370 nan 0.000 0.456 187 E N 1.596 121.748 120.200 -0.080 0.000 2.368 187 E HA 0.028 4.378 4.350 -0.001 0.000 0.188 187 E C -0.354 176.207 176.600 -0.065 0.000 1.061 187 E CA -0.200 56.166 56.400 -0.057 0.000 0.933 187 E CB -0.495 29.184 29.700 -0.035 0.000 1.091 187 E HN 0.499 nan 8.360 nan 0.000 0.458 188 N N 1.252 119.898 118.700 -0.090 0.000 2.699 188 N HA -0.224 4.516 4.740 -0.001 0.000 0.256 188 N C -0.177 175.273 175.510 -0.101 0.000 0.993 188 N CA -0.109 52.874 53.050 -0.110 0.000 0.759 188 N CB -0.795 37.642 38.487 -0.085 0.000 0.906 188 N HN 0.232 nan 8.380 nan 0.000 0.541 189 A N 0.859 123.600 122.820 -0.132 0.000 2.555 189 A HA 0.238 4.557 4.320 -0.001 0.000 0.233 189 A C 1.200 178.790 177.584 0.009 0.000 1.060 189 A CA 0.783 52.766 52.037 -0.090 0.000 0.759 189 A CB 0.260 19.076 19.000 -0.306 0.000 0.995 189 A HN 0.463 nan 8.150 nan 0.000 0.506 190 T N -0.351 114.251 114.554 0.079 0.000 2.897 190 T HA 0.332 4.681 4.350 -0.001 0.000 0.278 190 T C 0.966 175.762 174.700 0.160 0.000 0.981 190 T CA -0.055 62.096 62.100 0.084 0.000 0.973 190 T CB 1.037 69.940 68.868 0.059 0.000 1.092 190 T HN 0.655 nan 8.240 nan 0.000 0.543 191 Q N -0.350 119.524 119.800 0.122 0.000 2.181 191 Q HA -0.160 4.179 4.340 -0.001 0.000 0.205 191 Q C 1.881 177.992 176.000 0.185 0.000 0.980 191 Q CA 1.438 57.335 55.803 0.158 0.000 0.862 191 Q CB 0.015 28.807 28.738 0.090 0.000 0.905 191 Q HN 0.636 nan 8.270 nan 0.000 0.429 192 E N 0.620 120.896 120.200 0.125 0.000 2.107 192 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 192 E C 1.541 178.201 176.600 0.100 0.000 0.982 192 E CA 0.906 57.359 56.400 0.089 0.000 0.809 192 E CB -0.153 29.582 29.700 0.059 0.000 0.756 192 E HN 0.436 nan 8.360 nan 0.000 0.459 193 D N 0.077 120.577 120.400 0.167 0.000 2.144 193 D HA -0.160 4.480 4.640 -0.001 0.000 0.200 193 D C 1.941 178.384 176.300 0.238 0.000 0.978 193 D CA 0.723 54.856 54.000 0.221 0.000 0.833 193 D CB -0.427 40.550 40.800 0.294 0.000 0.961 193 D HN 0.234 nan 8.370 nan 0.000 0.470 194 Y N 2.743 123.184 120.300 0.234 0.000 2.145 194 Y HA -0.236 4.313 4.550 -0.001 0.000 0.286 194 Y C 2.069 177.884 175.900 -0.141 0.000 1.145 194 Y CA 1.998 60.075 58.100 -0.037 0.000 1.148 194 Y CB 0.000 38.499 38.460 0.065 0.000 0.981 194 Y HN -0.076 nan 8.280 nan 0.000 0.507 195 K N -0.007 120.231 120.400 -0.271 0.000 2.228 195 K HA 0.151 4.471 4.320 -0.001 0.000 0.202 195 K C 2.276 178.706 176.600 -0.283 0.000 1.051 195 K CA 0.887 56.962 56.287 -0.353 0.000 0.960 195 K CB -0.517 31.944 32.500 -0.064 0.000 0.743 195 K HN 0.243 nan 8.250 nan 0.000 0.458 196 A N 2.334 125.050 122.820 -0.174 0.000 1.892 196 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 196 A C 2.251 179.717 177.584 -0.198 0.000 1.188 196 A CA 1.616 53.574 52.037 -0.132 0.000 0.631 196 A CB -0.724 18.244 19.000 -0.054 0.000 0.822 196 A HN 0.351 nan 8.150 nan 0.000 0.447 197 L N -0.012 121.033 121.223 -0.297 0.000 2.083 197 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 197 L C 2.371 178.998 176.870 -0.405 0.000 1.083 197 L CA 2.667 57.289 54.840 -0.363 0.000 0.752 197 L CB -0.344 41.372 42.059 -0.572 0.000 0.899 197 L HN 0.651 nan 8.230 nan 0.000 0.433 198 E N -0.170 119.685 120.200 -0.575 0.000 2.285 198 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 198 E C 2.266 178.719 176.600 -0.245 0.000 0.997 198 E CA 0.845 56.963 56.400 -0.470 0.000 0.845 198 E CB -0.140 29.185 29.700 -0.625 0.000 0.782 198 E HN 0.674 nan 8.360 nan 0.000 0.491 199 R N 0.819 121.194 120.500 -0.209 0.000 2.075 199 R HA -0.025 4.314 4.340 -0.001 0.000 0.226 199 R C 2.035 178.273 176.300 -0.104 0.000 1.114 199 R CA 1.054 57.077 56.100 -0.129 0.000 0.972 199 R CB -0.286 29.952 30.300 -0.103 0.000 0.869 199 R HN -0.032 nan 8.270 nan 0.000 0.437 200 K N 0.961 121.298 120.400 -0.105 0.000 2.044 200 K HA -0.104 4.216 4.320 -0.001 0.000 0.210 200 K C 2.194 178.768 176.600 -0.045 0.000 1.049 200 K CA 1.950 58.197 56.287 -0.067 0.000 0.927 200 K CB -0.245 32.221 32.500 -0.058 0.000 0.713 200 K HN 0.211 nan 8.250 nan 0.000 0.443 201 L N 1.073 122.275 121.223 -0.036 0.000 2.093 201 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 201 L C 2.006 178.835 176.870 -0.069 0.000 1.085 201 L CA 0.834 55.713 54.840 0.065 0.000 0.755 201 L CB -0.536 41.600 42.059 0.127 0.000 0.904 201 L HN 0.269 nan 8.230 nan 0.000 0.435 202 N N 0.176 118.823 118.700 -0.087 0.000 2.166 202 N HA -0.188 4.551 4.740 -0.001 0.000 0.186 202 N C 1.384 176.810 175.510 -0.140 0.000 1.019 202 N CA 1.380 54.360 53.050 -0.116 0.000 0.856 202 N CB -0.286 38.151 38.487 -0.083 0.000 0.993 202 N HN 0.294 nan 8.380 nan 0.000 0.426 203 D N 0.795 121.129 120.400 -0.110 0.000 2.149 203 D HA -0.072 4.568 4.640 -0.001 0.000 0.198 203 D C 2.104 178.327 176.300 -0.127 0.000 0.990 203 D CA 0.597 54.541 54.000 -0.094 0.000 0.839 203 D CB -0.097 40.664 40.800 -0.065 0.000 0.948 203 D HN 0.266 nan 8.370 nan 0.000 0.460 204 L N 0.046 121.153 121.223 -0.192 0.000 2.168 204 L HA 0.010 4.349 4.340 -0.001 0.000 0.203 204 L C 2.350 178.880 176.870 -0.567 0.000 1.078 204 L CA 0.505 55.193 54.840 -0.253 0.000 0.780 204 L CB -0.295 41.701 42.059 -0.105 0.000 0.939 204 L HN -0.087 nan 8.230 nan 0.000 0.451 205 K N 0.830 120.638 120.400 -0.987 0.000 2.228 205 K HA -0.246 4.073 4.320 -0.001 0.000 0.205 205 K C 1.958 178.467 176.600 -0.151 0.000 1.045 205 K CA 1.516 57.350 56.287 -0.755 0.000 0.931 205 K CB -0.008 32.207 32.500 -0.475 0.000 0.727 205 K HN 0.323 nan 8.250 nan 0.000 0.458 206 A N 0.500 123.233 122.820 -0.145 0.000 1.898 206 A HA -0.101 4.219 4.320 -0.001 0.000 0.214 206 A C 2.091 179.662 177.584 -0.021 0.000 1.183 206 A CA 1.673 53.683 52.037 -0.046 0.000 0.622 206 A CB -0.513 18.454 19.000 -0.056 0.000 0.824 206 A HN 0.508 nan 8.150 nan 0.000 0.444 207 S N -1.582 114.089 115.700 -0.048 0.000 2.387 207 S HA -0.168 4.301 4.470 -0.001 0.000 0.226 207 S C 1.921 176.492 174.600 -0.049 0.000 1.026 207 S CA 1.211 59.387 58.200 -0.040 0.000 0.972 207 S CB -0.850 62.327 63.200 -0.039 0.000 0.814 207 S HN 0.563 nan 8.310 nan 0.000 0.477 208 Y N 1.878 122.080 120.300 -0.164 0.000 2.128 208 Y HA -0.003 4.546 4.550 -0.001 0.000 0.284 208 Y C 0.250 175.972 175.900 -0.298 0.000 1.154 208 Y CA 1.006 58.958 58.100 -0.247 0.000 1.149 208 Y CB -0.179 38.084 38.460 -0.327 0.000 0.976 208 Y HN 0.211 nan 8.280 nan 0.000 0.505 209 Y N 0.133 120.487 120.300 0.090 0.000 2.361 209 Y HA 0.282 4.832 4.550 -0.001 0.000 0.332 209 Y C 0.406 176.294 175.900 -0.020 0.000 1.101 209 Y CA -1.173 56.956 58.100 0.048 0.000 1.137 209 Y CB 1.020 39.543 38.460 0.106 0.000 1.207 209 Y HN -0.081 nan 8.280 nan 0.000 0.463 210 S N 3.242 119.018 115.700 0.126 0.000 2.516 210 S HA 0.017 4.486 4.470 -0.001 0.000 0.282 210 S C 1.093 175.738 174.600 0.075 0.000 1.286 210 S CA -0.720 57.518 58.200 0.064 0.000 1.066 210 S CB 0.665 63.884 63.200 0.031 0.000 0.884 210 S HN 0.760 nan 8.310 nan 0.000 0.491 211 L N 4.077 125.326 121.223 0.043 0.000 2.064 211 L HA -0.184 4.156 4.340 -0.001 0.000 0.216 211 L C 2.667 179.545 176.870 0.014 0.000 1.077 211 L CA 2.641 57.495 54.840 0.023 0.000 0.766 211 L CB -1.574 40.489 42.059 0.006 0.000 0.890 211 L HN 1.045 nan 8.230 nan 0.000 0.435 212 S N -2.497 113.212 115.700 0.016 0.000 2.555 212 S HA -0.106 4.363 4.470 -0.001 0.000 0.230 212 S C 1.866 176.474 174.600 0.014 0.000 0.978 212 S CA 0.677 58.883 58.200 0.010 0.000 0.934 212 S CB -0.255 62.950 63.200 0.008 0.000 0.766 212 S HN 0.541 nan 8.310 nan 0.000 0.533 213 K N 0.065 120.481 120.400 0.028 0.000 2.214 213 K HA 0.257 4.576 4.320 -0.001 0.000 0.201 213 K C 1.598 178.200 176.600 0.003 0.000 1.049 213 K CA 0.484 56.791 56.287 0.034 0.000 0.978 213 K CB -0.282 32.265 32.500 0.078 0.000 0.842 213 K HN 0.215 nan 8.250 nan 0.000 0.474 214 L N 1.336 122.548 121.223 -0.019 0.000 2.089 214 L HA -0.233 4.107 4.340 -0.001 0.000 0.213 214 L C 2.330 179.170 176.870 -0.050 0.000 1.079 214 L CA 1.941 56.732 54.840 -0.081 0.000 0.758 214 L CB -0.940 41.067 42.059 -0.086 0.000 0.891 214 L HN 0.167 nan 8.230 nan 0.000 0.433 215 A N -0.926 121.880 122.820 -0.024 0.000 1.929 215 A HA 0.063 4.382 4.320 -0.001 0.000 0.216 215 A C 2.396 179.972 177.584 -0.013 0.000 1.176 215 A CA 1.298 53.324 52.037 -0.018 0.000 0.628 215 A CB -0.710 18.284 19.000 -0.010 0.000 0.816 215 A HN 0.354 nan 8.150 nan 0.000 0.444 216 A N -0.729 122.087 122.820 -0.008 0.000 2.167 216 A HA 0.448 4.767 4.320 -0.001 0.000 0.214 216 A C 1.966 179.547 177.584 -0.006 0.000 1.151 216 A CA 1.170 53.205 52.037 -0.003 0.000 0.735 216 A CB -0.471 18.531 19.000 0.005 0.000 0.802 216 A HN 0.918 nan 8.150 nan 0.000 0.467 217 A N -0.922 121.889 122.820 -0.016 0.000 2.275 217 A HA 0.593 4.912 4.320 -0.001 0.000 0.212 217 A C 0.553 178.123 177.584 -0.024 0.000 1.201 217 A CA 0.325 52.349 52.037 -0.021 0.000 0.843 217 A CB -0.462 18.514 19.000 -0.040 0.000 0.873 217 A HN 0.661 nan 8.150 nan 0.000 0.492 218 L N 0.000 121.210 121.223 -0.022 0.000 2.949 218 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 218 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 218 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 218 L HN 0.000 nan 8.230 nan 0.000 0.502