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 2olk_1_B DATA FIRST_RESID -1 DATA SEQUENCE LQMIDVHQLK KSFGSLEVLK GINVHIREGE VVVVIGPSGS GKSTFLRCLN DATA SEQUENCE LLEDFDEGEI IIDGINLKAK DTNLNKVREE VGMVFQRFNL FPHMTVLNNI DATA SEQUENCE TLAPMKVRKW PREKAEAKAM ELLDKVGLKD KAHAYPDSLS GGQAQRVAIA DATA SEQUENCE RALAMEPKIM LFDEPTSALD PEMVGEVLSV MKQLANEGMT MVVVTHEMGF DATA SEQUENCE AREVGDRVLF MDGGYIIEEG KPEDLFDRPQ HERTKAFLSK VF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.829 176.870 -0.069 0.000 1.165 -1 L CA 0.000 54.804 54.840 -0.060 0.000 0.813 -1 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 0 Q N -0.200 119.545 119.800 -0.092 0.000 2.365 0 Q HA 0.460 4.812 4.340 0.021 0.000 0.269 0 Q C 0.401 176.376 176.000 -0.041 0.000 1.061 0 Q CA -0.492 55.263 55.803 -0.079 0.000 0.816 0 Q CB 2.439 31.082 28.738 -0.158 0.000 1.325 0 Q HN 0.118 nan 8.270 nan 0.000 0.446 1 M N 1.451 121.042 119.600 -0.015 0.000 2.388 1 M HA 0.212 4.705 4.480 0.021 0.000 0.265 1 M C -0.329 175.971 176.300 0.001 0.000 1.088 1 M CA 1.424 56.722 55.300 -0.004 0.000 1.134 1 M CB 0.599 33.202 32.600 0.005 0.000 1.384 1 M HN 0.611 nan 8.290 nan 0.000 0.447 2 I N 0.551 121.129 120.570 0.014 0.000 2.512 2 I HA 0.290 4.472 4.170 0.021 0.000 0.287 2 I C -1.293 174.866 176.117 0.070 0.000 1.069 2 I CA -0.797 60.523 61.300 0.034 0.000 1.056 2 I CB 1.756 39.780 38.000 0.039 0.000 1.229 2 I HN -0.093 nan 8.210 nan 0.000 0.429 3 D N 6.766 127.209 120.400 0.071 0.000 2.505 3 D HA 0.451 5.104 4.640 0.021 0.000 0.250 3 D C -1.367 175.022 176.300 0.147 0.000 1.164 3 D CA -0.219 53.858 54.000 0.129 0.000 0.870 3 D CB 2.199 43.016 40.800 0.027 0.000 1.160 3 D HN 0.116 nan 8.370 nan 0.000 0.549 4 V N 4.133 124.166 119.914 0.197 0.000 2.487 4 V HA 0.346 4.478 4.120 0.021 0.000 0.298 4 V C -0.599 175.567 176.094 0.120 0.000 1.028 4 V CA -0.795 61.572 62.300 0.113 0.000 0.860 4 V CB 1.657 33.556 31.823 0.127 0.000 0.991 4 V HN 0.572 nan 8.190 nan 0.000 0.427 5 H N 4.297 123.358 119.070 -0.016 0.000 2.658 5 H HA 0.402 4.959 4.556 0.002 0.000 0.337 5 H C 0.177 175.480 175.328 -0.043 0.000 1.009 5 H CA -0.264 55.773 56.048 -0.018 0.000 1.231 5 H CB 1.132 30.907 29.762 0.022 0.000 1.508 5 H HN 0.579 nan 8.280 nan 0.000 0.517 6 Q N 2.668 122.139 119.800 -0.548 0.000 2.411 6 Q HA -0.218 4.135 4.340 0.021 0.000 0.305 6 Q C -0.618 175.249 176.000 -0.223 0.000 1.273 6 Q CA 0.485 56.036 55.803 -0.419 0.000 0.895 6 Q CB -1.351 27.050 28.738 -0.562 0.000 1.198 6 Q HN 0.588 nan 8.270 nan 0.000 0.470 7 L N 0.597 121.699 121.223 -0.202 0.000 2.462 7 L HA 0.118 4.471 4.340 0.021 0.000 0.272 7 L C 0.240 177.019 176.870 -0.151 0.000 1.166 7 L CA 1.099 55.825 54.840 -0.189 0.000 0.880 7 L CB 0.443 42.369 42.059 -0.221 0.000 1.142 7 L HN 0.042 nan 8.230 nan 0.000 0.473 8 K N 4.128 124.477 120.400 -0.085 0.000 2.371 8 K HA 0.622 4.954 4.320 0.021 0.000 0.251 8 K C -1.280 175.291 176.600 -0.047 0.000 0.934 8 K CA -1.154 55.081 56.287 -0.087 0.000 0.798 8 K CB 2.272 34.731 32.500 -0.068 0.000 1.204 8 K HN 0.347 nan 8.250 nan 0.000 0.427 9 K N 0.842 121.181 120.400 -0.101 0.000 2.565 9 K HA 0.369 4.702 4.320 0.021 0.000 0.251 9 K C -1.638 174.826 176.600 -0.226 0.000 0.956 9 K CA -0.273 55.926 56.287 -0.148 0.000 0.809 9 K CB 1.936 34.353 32.500 -0.138 0.000 1.267 9 K HN 0.512 nan 8.250 nan 0.000 0.438 10 S N 2.853 118.380 115.700 -0.288 0.000 2.600 10 S HA 0.637 5.120 4.470 0.021 0.000 0.300 10 S C -1.336 173.010 174.600 -0.424 0.000 1.087 10 S CA -0.544 57.509 58.200 -0.245 0.000 0.965 10 S CB 0.577 63.710 63.200 -0.112 0.000 1.089 10 S HN 0.435 nan 8.310 nan 0.000 0.496 11 F N 2.282 122.233 119.950 0.002 0.000 2.453 11 F HA 0.538 5.079 4.527 0.023 0.000 0.358 11 F C 1.095 176.896 175.800 0.001 0.000 1.129 11 F CA 0.219 58.222 58.000 0.005 0.000 1.200 11 F CB 0.515 39.519 39.000 0.006 0.000 1.431 11 F HN 0.932 nan 8.300 nan 0.000 0.503 12 G N 1.386 110.248 108.800 0.104 0.000 2.559 12 G HA2 -0.381 3.592 3.960 0.021 0.000 0.282 12 G HA3 -0.381 3.592 3.960 0.021 0.000 0.282 12 G C 1.261 176.185 174.900 0.041 0.000 1.177 12 G CA 0.444 45.585 45.100 0.068 0.000 0.960 12 G HN 0.545 nan 8.290 nan 0.000 0.540 13 S N -0.466 115.262 115.700 0.046 0.000 2.470 13 S HA 0.277 4.760 4.470 0.021 0.000 0.225 13 S C 1.192 175.811 174.600 0.032 0.000 1.006 13 S CA 1.256 59.474 58.200 0.030 0.000 0.934 13 S CB -0.207 63.009 63.200 0.027 0.000 0.778 13 S HN 1.257 nan 8.310 nan 0.000 0.517 14 L N 3.204 124.463 121.223 0.060 0.000 2.325 14 L HA 0.435 4.788 4.340 0.021 0.000 0.284 14 L C -0.163 176.737 176.870 0.051 0.000 1.089 14 L CA 0.025 54.904 54.840 0.065 0.000 0.836 14 L CB 0.514 42.636 42.059 0.104 0.000 1.184 14 L HN 0.164 nan 8.230 nan 0.000 0.444 15 E N 3.382 123.584 120.200 0.003 0.000 2.194 15 E HA 0.215 4.577 4.350 0.021 0.000 0.284 15 E C 0.081 176.657 176.600 -0.041 0.000 1.035 15 E CA -0.377 55.998 56.400 -0.042 0.000 0.836 15 E CB 1.160 30.818 29.700 -0.069 0.000 1.070 15 E HN 0.661 nan 8.360 nan 0.000 0.401 16 V N 5.120 125.014 119.914 -0.034 0.000 2.581 16 V HA 0.056 4.188 4.120 0.021 0.000 0.240 16 V C 0.691 176.719 176.094 -0.111 0.000 1.054 16 V CA 0.409 62.703 62.300 -0.010 0.000 1.076 16 V CB 0.057 31.960 31.823 0.134 0.000 0.748 16 V HN 0.635 nan 8.190 nan 0.000 0.474 17 L N 1.201 122.340 121.223 -0.140 0.000 2.272 17 L HA 0.395 4.748 4.340 0.021 0.000 0.289 17 L C 0.530 177.225 176.870 -0.292 0.000 1.032 17 L CA -0.087 54.622 54.840 -0.218 0.000 0.810 17 L CB 1.296 43.264 42.059 -0.152 0.000 1.205 17 L HN 0.141 nan 8.230 nan 0.000 0.422 18 K N 2.310 122.409 120.400 -0.502 0.000 2.397 18 K HA 0.309 4.642 4.320 0.021 0.000 0.202 18 K C 0.593 176.944 176.600 -0.415 0.000 1.022 18 K CA 0.058 55.996 56.287 -0.581 0.000 1.141 18 K CB 0.850 32.732 32.500 -1.029 0.000 0.857 18 K HN 0.896 nan 8.250 nan 0.000 0.514 19 G N 1.815 110.443 108.800 -0.286 0.000 2.511 19 G HA2 -0.055 3.917 3.960 0.021 0.000 0.230 19 G HA3 -0.055 3.917 3.960 0.021 0.000 0.230 19 G C -0.517 174.310 174.900 -0.121 0.000 1.264 19 G CA -0.896 44.129 45.100 -0.126 0.000 0.866 19 G HN 0.001 nan 8.290 nan 0.000 0.523 20 I N 1.152 121.594 120.570 -0.214 0.000 2.588 20 I HA 0.273 4.456 4.170 0.021 0.000 0.283 20 I C -0.011 175.974 176.117 -0.219 0.000 1.119 20 I CA -0.273 60.871 61.300 -0.260 0.000 1.419 20 I CB 0.668 38.410 38.000 -0.430 0.000 1.394 20 I HN 0.218 nan 8.210 nan 0.000 0.562 21 N N 5.663 124.246 118.700 -0.196 0.000 2.410 21 N HA 0.552 5.304 4.740 0.021 0.000 0.287 21 N C -1.191 174.227 175.510 -0.153 0.000 1.044 21 N CA -0.267 52.687 53.050 -0.159 0.000 0.881 21 N CB 2.952 41.344 38.487 -0.158 0.000 1.405 21 N HN 0.206 nan 8.380 nan 0.000 0.490 22 V N 2.293 122.162 119.914 -0.076 0.000 2.851 22 V HA 0.340 4.472 4.120 0.021 0.000 0.307 22 V C -1.269 174.939 176.094 0.190 0.000 1.129 22 V CA -0.665 61.641 62.300 0.011 0.000 0.932 22 V CB 2.382 34.279 31.823 0.122 0.000 1.024 22 V HN 0.619 nan 8.190 nan 0.000 0.426 23 H N 4.185 123.285 119.070 0.050 0.000 2.727 23 H HA 0.685 5.252 4.556 0.019 0.000 0.330 23 H C -0.891 174.462 175.328 0.042 0.000 0.986 23 H CA -0.745 55.329 56.048 0.043 0.000 1.251 23 H CB 1.683 31.463 29.762 0.030 0.000 1.493 23 H HN 0.500 nan 8.280 nan 0.000 0.515 24 I N 3.442 124.100 120.570 0.147 0.000 2.447 24 I HA 0.362 4.544 4.170 0.021 0.000 0.287 24 I C 0.184 176.329 176.117 0.047 0.000 1.023 24 I CA -0.652 60.703 61.300 0.090 0.000 1.083 24 I CB 1.735 39.786 38.000 0.086 0.000 1.245 24 I HN 0.259 nan 8.210 nan 0.000 0.434 25 R N 3.611 124.132 120.500 0.035 0.000 2.531 25 R HA 0.245 4.597 4.340 0.021 0.000 0.273 25 R C 0.049 176.358 176.300 0.016 0.000 1.070 25 R CA -0.715 55.393 56.100 0.015 0.000 1.112 25 R CB 1.030 31.337 30.300 0.011 0.000 1.049 25 R HN 0.571 nan 8.270 nan 0.000 0.508 26 E N 0.394 120.599 120.200 0.008 0.000 2.452 26 E HA -0.013 4.350 4.350 0.021 0.000 0.261 26 E C 0.536 177.145 176.600 0.015 0.000 0.987 26 E CA 1.005 57.412 56.400 0.011 0.000 0.926 26 E CB 0.294 29.998 29.700 0.007 0.000 0.934 26 E HN 0.758 nan 8.360 nan 0.000 0.452 27 G N 3.521 112.333 108.800 0.020 0.000 2.199 27 G HA2 -0.296 3.676 3.960 0.021 0.000 0.254 27 G HA3 -0.296 3.676 3.960 0.021 0.000 0.254 27 G C -0.030 174.882 174.900 0.020 0.000 0.982 27 G CA 0.349 45.462 45.100 0.020 0.000 0.632 27 G HN 0.611 nan 8.290 nan 0.000 0.529 28 E N -0.120 120.094 120.200 0.023 0.000 2.301 28 E HA 0.477 4.839 4.350 0.021 0.000 0.275 28 E C -0.252 176.366 176.600 0.030 0.000 1.030 28 E CA -0.536 55.877 56.400 0.021 0.000 0.852 28 E CB 2.082 31.797 29.700 0.025 0.000 1.060 28 E HN 0.075 nan 8.360 nan 0.000 0.401 29 V N 4.135 124.059 119.914 0.018 0.000 2.311 29 V HA 0.148 4.281 4.120 0.021 0.000 0.275 29 V C -0.279 175.830 176.094 0.026 0.000 1.022 29 V CA -0.570 61.744 62.300 0.024 0.000 0.830 29 V CB 1.204 33.016 31.823 -0.018 0.000 1.012 29 V HN 0.368 nan 8.190 nan 0.000 0.452 30 V N 6.156 126.105 119.914 0.059 0.000 2.370 30 V HA 0.442 4.575 4.120 0.021 0.000 0.283 30 V C 0.022 176.171 176.094 0.092 0.000 1.023 30 V CA -0.622 61.718 62.300 0.066 0.000 0.857 30 V CB 1.814 33.687 31.823 0.084 0.000 0.985 30 V HN 0.543 nan 8.190 nan 0.000 0.443 31 V N 5.768 125.731 119.914 0.083 0.000 2.427 31 V HA 0.438 4.570 4.120 0.021 0.000 0.286 31 V C -0.063 176.098 176.094 0.112 0.000 1.034 31 V CA -0.476 61.896 62.300 0.120 0.000 0.893 31 V CB 1.907 33.815 31.823 0.141 0.000 0.982 31 V HN 0.630 nan 8.190 nan 0.000 0.452 32 V N 6.801 126.786 119.914 0.119 0.000 2.417 32 V HA 0.588 4.720 4.120 0.021 0.000 0.291 32 V C -0.073 176.069 176.094 0.079 0.000 1.024 32 V CA -0.364 61.996 62.300 0.100 0.000 0.861 32 V CB 1.388 33.286 31.823 0.124 0.000 0.985 32 V HN 0.806 nan 8.190 nan 0.000 0.436 33 I N 1.613 122.239 120.570 0.093 0.000 3.145 33 I HA 1.120 5.302 4.170 0.021 0.000 0.313 33 I C 0.040 176.130 176.117 -0.045 0.000 1.122 33 I CA -0.829 60.539 61.300 0.113 0.000 0.987 33 I CB 2.612 40.824 38.000 0.352 0.000 1.236 33 I HN 0.820 nan 8.210 nan 0.000 0.453 34 G N 1.802 110.455 108.800 -0.244 0.000 2.345 34 G HA2 0.253 4.226 3.960 0.021 0.000 0.310 34 G HA3 0.253 4.226 3.960 0.021 0.000 0.310 34 G C -3.406 171.310 174.900 -0.306 0.000 1.476 34 G CA -0.820 43.868 45.100 -0.687 0.000 0.978 34 G HN 0.601 nan 8.290 nan 0.000 0.656 35 P HA 0.290 nan 4.420 nan 0.000 0.269 35 P C 0.748 178.118 177.300 0.116 0.000 1.217 35 P CA 0.222 63.432 63.100 0.182 0.000 0.783 35 P CB 0.747 32.546 31.700 0.164 0.000 0.898 36 S N -0.483 115.317 115.700 0.167 0.000 2.579 36 S HA 0.403 4.886 4.470 0.021 0.000 0.275 36 S C 1.347 175.986 174.600 0.064 0.000 1.345 36 S CA 0.275 58.547 58.200 0.120 0.000 1.031 36 S CB -0.233 63.039 63.200 0.120 0.000 0.892 36 S HN 0.988 nan 8.310 nan 0.000 0.529 37 G N 1.086 109.915 108.800 0.048 0.000 2.179 37 G HA2 -0.300 3.673 3.960 0.021 0.000 0.260 37 G HA3 -0.300 3.673 3.960 0.021 0.000 0.260 37 G C 0.872 175.773 174.900 0.002 0.000 0.977 37 G CA 0.351 45.468 45.100 0.028 0.000 0.641 37 G HN 0.851 nan 8.290 nan 0.000 0.533 38 S N -0.183 115.504 115.700 -0.021 0.000 2.522 38 S HA 0.359 4.841 4.470 0.021 0.000 0.227 38 S C 2.087 176.644 174.600 -0.071 0.000 0.986 38 S CA 1.545 59.696 58.200 -0.081 0.000 0.929 38 S CB -0.090 63.017 63.200 -0.155 0.000 0.769 38 S HN 2.227 nan 8.310 nan 0.000 0.529 39 G N 1.427 110.223 108.800 -0.007 0.000 2.134 39 G HA2 -0.231 3.741 3.960 0.021 0.000 0.209 39 G HA3 -0.231 3.741 3.960 0.021 0.000 0.209 39 G C 0.703 175.647 174.900 0.073 0.000 0.993 39 G CA 0.352 45.472 45.100 0.034 0.000 0.669 39 G HN 0.440 nan 8.290 nan 0.000 0.519 40 K N 0.481 120.917 120.400 0.059 0.000 1.991 40 K HA -0.067 4.266 4.320 0.021 0.000 0.212 40 K C 2.630 179.322 176.600 0.154 0.000 1.049 40 K CA 1.808 58.158 56.287 0.106 0.000 0.932 40 K CB -0.326 32.209 32.500 0.059 0.000 0.717 40 K HN 0.309 nan 8.250 nan 0.000 0.441 41 S N 0.558 116.331 115.700 0.121 0.000 2.368 41 S HA -0.116 4.366 4.470 0.021 0.000 0.225 41 S C 2.063 176.751 174.600 0.147 0.000 1.030 41 S CA 1.636 59.909 58.200 0.121 0.000 0.999 41 S CB -0.360 62.909 63.200 0.115 0.000 0.844 41 S HN 0.340 nan 8.310 nan 0.000 0.459 42 T N 1.998 116.658 114.554 0.177 0.000 2.720 42 T HA -0.084 4.278 4.350 0.021 0.000 0.268 42 T C 1.414 176.247 174.700 0.222 0.000 1.037 42 T CA 1.175 63.410 62.100 0.224 0.000 1.144 42 T CB -0.415 68.617 68.868 0.273 0.000 0.864 42 T HN 0.405 nan 8.240 nan 0.000 0.444 43 F N 1.971 121.941 119.950 0.033 0.000 2.102 43 F HA -0.017 4.523 4.527 0.022 0.000 0.298 43 F C 1.916 177.720 175.800 0.007 0.000 1.105 43 F CA 0.917 58.915 58.000 -0.004 0.000 1.239 43 F CB -0.807 38.175 39.000 -0.029 0.000 0.991 43 F HN 0.073 nan 8.300 nan 0.000 0.474 44 L N -0.050 121.106 121.223 -0.113 0.000 2.012 44 L HA -0.246 4.107 4.340 0.021 0.000 0.210 44 L C 2.697 179.487 176.870 -0.133 0.000 1.073 44 L CA 1.713 56.410 54.840 -0.239 0.000 0.748 44 L CB -0.791 41.195 42.059 -0.121 0.000 0.891 44 L HN 0.074 nan 8.230 nan 0.000 0.431 45 R N -0.847 119.659 120.500 0.010 0.000 2.117 45 R HA -0.191 4.162 4.340 0.021 0.000 0.243 45 R C 2.393 178.727 176.300 0.056 0.000 1.143 45 R CA 1.724 57.870 56.100 0.077 0.000 0.968 45 R CB -0.713 29.680 30.300 0.155 0.000 0.863 45 R HN 0.436 nan 8.270 nan 0.000 0.444 46 C N 0.500 119.829 119.300 0.048 0.000 2.446 46 C HA -0.036 4.436 4.460 0.021 0.000 0.277 46 C C 2.502 177.489 174.990 -0.005 0.000 1.275 46 C CA 0.494 59.556 59.018 0.073 0.000 1.727 46 C CB -0.774 27.021 27.740 0.093 0.000 2.010 46 C HN 0.453 nan 8.230 nan 0.000 0.486 47 L N 0.784 121.914 121.223 -0.155 0.000 2.275 47 L HA -0.107 4.245 4.340 0.021 0.000 0.215 47 L C 2.107 178.915 176.870 -0.104 0.000 1.119 47 L CA 1.226 55.953 54.840 -0.188 0.000 0.790 47 L CB -0.707 41.125 42.059 -0.377 0.000 0.919 47 L HN 0.563 nan 8.230 nan 0.000 0.443 48 N N 0.377 119.034 118.700 -0.071 0.000 2.280 48 N HA 0.064 4.816 4.740 0.021 0.000 0.192 48 N C 0.662 176.181 175.510 0.016 0.000 1.109 48 N CA -0.081 52.946 53.050 -0.038 0.000 0.855 48 N CB 0.556 39.018 38.487 -0.041 0.000 0.974 48 N HN 0.193 nan 8.380 nan 0.000 0.482 49 L N 0.192 121.440 121.223 0.041 0.000 4.496 49 L HA -0.254 4.098 4.340 0.021 0.000 0.419 49 L C 0.628 177.541 176.870 0.072 0.000 1.139 49 L CA 0.188 55.070 54.840 0.069 0.000 0.975 49 L CB -1.906 40.184 42.059 0.051 0.000 2.099 49 L HN 0.327 nan 8.230 nan 0.000 0.818 50 L N -0.526 120.747 121.223 0.084 0.000 2.558 50 L HA 0.116 4.469 4.340 0.021 0.000 0.225 50 L C 0.889 177.823 176.870 0.105 0.000 1.128 50 L CA 0.614 55.511 54.840 0.095 0.000 0.868 50 L CB 0.135 42.270 42.059 0.127 0.000 1.006 50 L HN 0.224 nan 8.230 nan 0.000 0.454 51 E N -0.449 119.821 120.200 0.115 0.000 2.308 51 E HA 0.259 4.622 4.350 0.021 0.000 0.275 51 E C -1.268 175.404 176.600 0.121 0.000 0.890 51 E CA -0.528 55.948 56.400 0.127 0.000 0.754 51 E CB 1.568 31.368 29.700 0.166 0.000 1.207 51 E HN -0.094 nan 8.360 nan 0.000 0.426 52 D N 2.204 122.636 120.400 0.053 0.000 2.329 52 D HA 0.318 4.970 4.640 0.021 0.000 0.246 52 D C -0.430 175.881 176.300 0.019 0.000 1.111 52 D CA 0.021 54.000 54.000 -0.036 0.000 0.941 52 D CB 0.591 41.329 40.800 -0.104 0.000 1.169 52 D HN 0.319 nan 8.370 nan 0.000 0.441 53 F N -1.158 118.767 119.950 -0.041 0.000 2.551 53 F HA 0.403 4.942 4.527 0.018 0.000 0.316 53 F C 0.770 176.535 175.800 -0.057 0.000 1.089 53 F CA -0.931 57.033 58.000 -0.060 0.000 0.915 53 F CB 1.050 40.032 39.000 -0.029 0.000 1.186 53 F HN 0.037 nan 8.300 nan 0.000 0.456 54 D N 1.596 122.054 120.400 0.096 0.000 2.096 54 D HA -0.077 4.576 4.640 0.021 0.000 0.200 54 D C -0.035 176.329 176.300 0.106 0.000 0.980 54 D CA 1.526 55.543 54.000 0.029 0.000 0.860 54 D CB 0.057 40.852 40.800 -0.009 0.000 1.005 54 D HN 0.724 nan 8.370 nan 0.000 0.449 55 E N -0.673 119.613 120.200 0.144 0.000 2.232 55 E HA 0.526 4.889 4.350 0.021 0.000 0.264 55 E C 0.199 176.920 176.600 0.202 0.000 0.973 55 E CA -0.739 55.748 56.400 0.144 0.000 0.849 55 E CB 2.158 31.891 29.700 0.054 0.000 1.198 55 E HN 0.321 nan 8.360 nan 0.000 0.407 56 G N 0.805 109.702 108.800 0.162 0.000 2.566 56 G HA2 -0.094 3.878 3.960 0.021 0.000 0.599 56 G HA3 -0.094 3.878 3.960 0.021 0.000 0.599 56 G C -1.184 173.828 174.900 0.186 0.000 1.292 56 G CA -0.742 44.415 45.100 0.094 0.000 0.922 56 G HN 0.495 nan 8.290 nan 0.000 0.514 57 E N -1.165 119.080 120.200 0.075 0.000 2.292 57 E HA 0.740 5.103 4.350 0.021 0.000 0.272 57 E C -0.578 175.992 176.600 -0.050 0.000 0.881 57 E CA -0.710 55.756 56.400 0.109 0.000 0.754 57 E CB 1.679 31.477 29.700 0.163 0.000 1.201 57 E HN 0.608 nan 8.360 nan 0.000 0.425 58 I N 4.968 125.517 120.570 -0.035 0.000 2.478 58 I HA 0.421 4.604 4.170 0.021 0.000 0.287 58 I C -0.849 175.298 176.117 0.050 0.000 1.042 58 I CA -0.620 60.644 61.300 -0.060 0.000 1.067 58 I CB 1.379 39.267 38.000 -0.186 0.000 1.233 58 I HN 0.431 nan 8.210 nan 0.000 0.431 59 I N 6.860 127.455 120.570 0.042 0.000 2.410 59 I HA 0.405 4.588 4.170 0.021 0.000 0.286 59 I C -0.597 175.534 176.117 0.024 0.000 1.009 59 I CA -0.675 60.649 61.300 0.039 0.000 1.111 59 I CB 1.860 39.878 38.000 0.030 0.000 1.262 59 I HN 0.282 nan 8.210 nan 0.000 0.443 60 I N 5.383 125.966 120.570 0.022 0.000 2.330 60 I HA 0.177 4.359 4.170 0.021 0.000 0.289 60 I C 0.356 176.476 176.117 0.005 0.000 1.001 60 I CA -0.028 61.278 61.300 0.009 0.000 1.193 60 I CB 0.780 38.784 38.000 0.006 0.000 1.345 60 I HN 0.692 nan 8.210 nan 0.000 0.461 61 D N 5.549 125.949 120.400 -0.000 0.000 2.708 61 D HA -0.198 4.455 4.640 0.021 0.000 0.236 61 D C 1.244 177.543 176.300 -0.002 0.000 1.146 61 D CA 1.516 55.514 54.000 -0.002 0.000 0.662 61 D CB -0.723 40.077 40.800 -0.000 0.000 1.059 61 D HN 1.129 nan 8.370 nan 0.000 0.428 62 G N -1.028 107.769 108.800 -0.004 0.000 2.184 62 G HA2 -0.309 3.663 3.960 0.021 0.000 0.264 62 G HA3 -0.309 3.663 3.960 0.021 0.000 0.264 62 G C 0.479 175.383 174.900 0.006 0.000 0.975 62 G CA 0.236 45.334 45.100 -0.003 0.000 0.642 62 G HN 0.611 nan 8.290 nan 0.000 0.536 63 I N 1.497 122.074 120.570 0.012 0.000 2.328 63 I HA 0.221 4.404 4.170 0.021 0.000 0.287 63 I C 0.222 176.360 176.117 0.034 0.000 1.012 63 I CA -0.888 60.424 61.300 0.020 0.000 1.195 63 I CB 1.133 39.145 38.000 0.018 0.000 1.350 63 I HN 0.059 nan 8.210 nan 0.000 0.464 64 N N 6.591 125.315 118.700 0.039 0.000 2.475 64 N HA 0.116 4.869 4.740 0.021 0.000 0.267 64 N C 0.825 176.382 175.510 0.079 0.000 1.169 64 N CA 0.091 53.178 53.050 0.063 0.000 0.947 64 N CB 1.296 39.818 38.487 0.057 0.000 1.061 64 N HN 0.615 nan 8.380 nan 0.000 0.466 65 L N 2.613 123.911 121.223 0.124 0.000 2.456 65 L HA -0.070 4.283 4.340 0.021 0.000 0.224 65 L C 1.359 178.286 176.870 0.095 0.000 1.148 65 L CA 0.851 55.770 54.840 0.133 0.000 0.825 65 L CB -0.076 42.124 42.059 0.236 0.000 0.937 65 L HN 0.371 nan 8.230 nan 0.000 0.450 66 K N 0.134 120.594 120.400 0.100 0.000 2.358 66 K HA 0.249 4.581 4.320 0.021 0.000 0.197 66 K C 0.581 177.196 176.600 0.026 0.000 1.025 66 K CA -0.056 56.258 56.287 0.044 0.000 1.104 66 K CB 0.362 32.904 32.500 0.070 0.000 0.855 66 K HN 0.121 nan 8.250 nan 0.000 0.531 67 A N 0.917 123.756 122.820 0.032 0.000 2.407 67 A HA 0.119 4.451 4.320 0.021 0.000 0.248 67 A C 0.733 178.323 177.584 0.010 0.000 1.082 67 A CA -0.133 51.916 52.037 0.020 0.000 0.785 67 A CB 0.384 19.398 19.000 0.022 0.000 1.020 67 A HN 0.215 nan 8.150 nan 0.000 0.489 68 K N 0.558 120.961 120.400 0.006 0.000 2.020 68 K HA -0.193 4.140 4.320 0.021 0.000 0.212 68 K C 0.918 177.519 176.600 0.002 0.000 1.050 68 K CA 2.010 58.298 56.287 0.001 0.000 0.929 68 K CB -0.161 32.340 32.500 0.001 0.000 0.714 68 K HN 0.908 nan 8.250 nan 0.000 0.443 69 D N 0.026 120.429 120.400 0.005 0.000 2.336 69 D HA -0.047 4.605 4.640 0.021 0.000 0.229 69 D C -0.097 176.206 176.300 0.006 0.000 1.061 69 D CA 0.318 54.321 54.000 0.005 0.000 0.875 69 D CB -0.378 40.425 40.800 0.005 0.000 0.904 69 D HN -0.118 nan 8.370 nan 0.000 0.525 70 T N 1.659 116.218 114.554 0.008 0.000 2.814 70 T HA 0.072 4.435 4.350 0.021 0.000 0.297 70 T C 0.085 174.790 174.700 0.007 0.000 0.956 70 T CA -0.561 61.545 62.100 0.011 0.000 1.123 70 T CB 0.673 69.552 68.868 0.018 0.000 0.902 70 T HN 0.054 nan 8.240 nan 0.000 0.528 71 N N 3.904 122.608 118.700 0.007 0.000 2.500 71 N HA 0.164 4.916 4.740 0.021 0.000 0.236 71 N C 1.062 176.576 175.510 0.006 0.000 1.022 71 N CA -0.349 52.703 53.050 0.004 0.000 0.935 71 N CB 0.410 38.898 38.487 0.002 0.000 1.147 71 N HN 0.551 nan 8.380 nan 0.000 0.512 72 L N 2.346 123.573 121.223 0.006 0.000 2.191 72 L HA -0.146 4.207 4.340 0.021 0.000 0.212 72 L C 1.567 178.442 176.870 0.008 0.000 1.103 72 L CA 0.730 55.577 54.840 0.011 0.000 0.769 72 L CB -0.212 41.853 42.059 0.010 0.000 0.908 72 L HN 0.456 nan 8.230 nan 0.000 0.438 73 N N 0.204 118.906 118.700 0.002 0.000 2.270 73 N HA -0.146 4.607 4.740 0.021 0.000 0.181 73 N C 1.793 177.299 175.510 -0.007 0.000 1.016 73 N CA 1.034 54.083 53.050 -0.001 0.000 0.870 73 N CB -0.006 38.479 38.487 -0.004 0.000 0.979 73 N HN 0.290 nan 8.380 nan 0.000 0.431 74 K N 0.390 120.786 120.400 -0.006 0.000 2.057 74 K HA 0.030 4.362 4.320 0.021 0.000 0.206 74 K C 1.825 178.419 176.600 -0.009 0.000 1.050 74 K CA 0.511 56.792 56.287 -0.010 0.000 0.935 74 K CB 0.111 32.608 32.500 -0.005 0.000 0.715 74 K HN -0.110 nan 8.250 nan 0.000 0.439 75 V N 0.962 120.875 119.914 -0.001 0.000 2.343 75 V HA -0.217 3.916 4.120 0.021 0.000 0.247 75 V C 2.108 178.197 176.094 -0.007 0.000 1.051 75 V CA 1.636 63.936 62.300 0.000 0.000 1.036 75 V CB -0.430 31.400 31.823 0.012 0.000 0.654 75 V HN 0.279 nan 8.190 nan 0.000 0.451 76 R N -0.269 120.228 120.500 -0.005 0.000 2.193 76 R HA -0.163 4.190 4.340 0.021 0.000 0.229 76 R C 2.204 178.490 176.300 -0.023 0.000 1.110 76 R CA 1.255 57.349 56.100 -0.009 0.000 0.988 76 R CB -0.173 30.129 30.300 0.002 0.000 0.871 76 R HN 0.644 nan 8.270 nan 0.000 0.458 77 E N 0.056 120.238 120.200 -0.029 0.000 2.208 77 E HA -0.127 4.236 4.350 0.021 0.000 0.193 77 E C 1.133 177.704 176.600 -0.049 0.000 0.988 77 E CA 0.652 57.024 56.400 -0.046 0.000 0.828 77 E CB 0.250 29.919 29.700 -0.052 0.000 0.763 77 E HN 0.272 nan 8.360 nan 0.000 0.478 78 E N 0.200 120.379 120.200 -0.036 0.000 2.479 78 E HA 0.042 4.404 4.350 0.021 0.000 0.193 78 E C -0.149 176.426 176.600 -0.041 0.000 1.049 78 E CA 0.171 56.552 56.400 -0.032 0.000 0.870 78 E CB 0.802 30.491 29.700 -0.019 0.000 0.944 78 E HN -0.002 nan 8.360 nan 0.000 0.492 79 V N 1.070 120.953 119.914 -0.051 0.000 2.357 79 V HA 0.527 4.659 4.120 0.021 0.000 0.284 79 V C 0.468 176.502 176.094 -0.101 0.000 1.018 79 V CA -0.842 61.414 62.300 -0.074 0.000 0.841 79 V CB 1.506 33.286 31.823 -0.070 0.000 0.991 79 V HN 0.072 nan 8.190 nan 0.000 0.437 80 G N 3.989 112.708 108.800 -0.135 0.000 2.389 80 G HA2 0.717 4.689 3.960 0.021 0.000 0.317 80 G HA3 0.717 4.689 3.960 0.021 0.000 0.317 80 G C -0.914 173.804 174.900 -0.302 0.000 1.137 80 G CA -0.569 44.421 45.100 -0.183 0.000 0.870 80 G HN 0.634 nan 8.290 nan 0.000 0.496 81 M N 1.972 121.362 119.600 -0.350 0.000 2.433 81 M HA 0.593 5.085 4.480 0.021 0.000 0.290 81 M C -1.665 174.254 176.300 -0.634 0.000 1.173 81 M CA -0.630 54.330 55.300 -0.565 0.000 0.905 81 M CB 2.529 34.763 32.600 -0.610 0.000 1.692 81 M HN 0.282 nan 8.290 nan 0.000 0.462 82 V N 4.998 124.458 119.914 -0.757 0.000 2.444 82 V HA 0.523 4.656 4.120 0.021 0.000 0.294 82 V C -0.858 174.928 176.094 -0.514 0.000 1.022 82 V CA -0.444 61.558 62.300 -0.497 0.000 0.850 82 V CB 1.504 33.102 31.823 -0.375 0.000 0.992 82 V HN 0.750 nan 8.190 nan 0.000 0.426 83 F N 1.960 121.858 119.950 -0.088 0.000 2.375 83 F HA 0.346 4.885 4.527 0.021 0.000 0.317 83 F C 1.779 177.545 175.800 -0.057 0.000 1.124 83 F CA -0.445 57.520 58.000 -0.059 0.000 1.050 83 F CB 0.786 39.755 39.000 -0.052 0.000 1.314 83 F HN 0.475 nan 8.300 nan 0.000 0.511 84 Q N -0.178 119.718 119.800 0.160 0.000 2.170 84 Q HA -0.130 4.222 4.340 0.021 0.000 0.203 84 Q C 1.505 177.473 176.000 -0.053 0.000 0.976 84 Q CA 1.532 57.360 55.803 0.042 0.000 0.858 84 Q CB 0.221 28.983 28.738 0.039 0.000 0.907 84 Q HN 0.613 nan 8.270 nan 0.000 0.433 85 R N -0.585 119.852 120.500 -0.104 0.000 2.834 85 R HA 0.172 4.525 4.340 0.021 0.000 0.120 85 R C -0.488 175.585 176.300 -0.379 0.000 1.716 85 R CA -0.265 55.603 56.100 -0.387 0.000 1.406 85 R CB 0.335 30.180 30.300 -0.758 0.000 1.249 85 R HN -0.008 nan 8.270 nan 0.000 0.451 86 F N 2.951 122.891 119.950 -0.017 0.000 2.541 86 F HA 0.220 4.760 4.527 0.021 0.000 0.347 86 F C 0.919 176.666 175.800 -0.089 0.000 1.242 86 F CA -0.213 57.750 58.000 -0.061 0.000 1.123 86 F CB 0.371 39.314 39.000 -0.095 0.000 1.354 86 F HN 0.243 nan 8.300 nan 0.000 0.621 87 N N 2.478 121.220 118.700 0.070 0.000 2.322 87 N HA 0.181 4.934 4.740 0.021 0.000 0.181 87 N C 0.023 175.481 175.510 -0.086 0.000 1.088 87 N CA 0.375 53.445 53.050 0.033 0.000 0.885 87 N CB 0.782 39.308 38.487 0.064 0.000 1.013 87 N HN 0.381 nan 8.380 nan 0.000 0.472 88 L N 0.220 121.399 121.223 -0.074 0.000 2.333 88 L HA 0.468 4.821 4.340 0.021 0.000 0.269 88 L C -0.511 176.260 176.870 -0.165 0.000 1.010 88 L CA -0.931 53.839 54.840 -0.116 0.000 0.818 88 L CB 1.274 43.336 42.059 0.005 0.000 1.306 88 L HN -0.194 nan 8.230 nan 0.000 0.430 89 F N 2.600 122.548 119.950 -0.003 0.000 2.467 89 F HA 0.190 4.729 4.527 0.021 0.000 0.362 89 F C -1.097 174.665 175.800 -0.063 0.000 1.090 89 F CA -1.132 56.840 58.000 -0.048 0.000 1.202 89 F CB 0.601 39.471 39.000 -0.216 0.000 1.113 89 F HN 0.378 nan 8.300 nan 0.000 0.541 90 P HA -0.169 nan 4.420 nan 0.000 0.221 90 P C 0.494 177.917 177.300 0.205 0.000 1.150 90 P CA 1.517 64.726 63.100 0.182 0.000 0.800 90 P CB -0.281 31.516 31.700 0.161 0.000 0.787 91 H N -2.927 116.264 119.070 0.201 0.000 2.592 91 H HA 0.572 5.140 4.556 0.021 0.000 0.291 91 H C 0.650 176.140 175.328 0.270 0.000 1.052 91 H CA -0.470 55.681 56.048 0.172 0.000 1.175 91 H CB -0.672 29.146 29.762 0.094 0.000 1.378 91 H HN 0.049 nan 8.280 nan 0.000 0.576 92 M N 1.425 121.040 119.600 0.025 0.000 2.550 92 M HA 0.297 4.789 4.480 0.021 0.000 0.292 92 M C -0.469 175.814 176.300 -0.028 0.000 1.221 92 M CA -0.824 54.474 55.300 -0.004 0.000 0.873 92 M CB 2.338 34.836 32.600 -0.171 0.000 1.727 92 M HN 0.375 nan 8.290 nan 0.000 0.459 93 T N -0.574 113.817 114.554 -0.271 0.000 2.754 93 T HA 0.271 4.633 4.350 0.021 0.000 0.286 93 T C 1.028 175.605 174.700 -0.205 0.000 0.997 93 T CA -0.901 60.910 62.100 -0.481 0.000 0.982 93 T CB 0.709 69.299 68.868 -0.464 0.000 1.027 93 T HN 0.452 nan 8.240 nan 0.000 0.529 94 V N 0.884 120.684 119.914 -0.190 0.000 2.255 94 V HA -0.115 4.018 4.120 0.021 0.000 0.247 94 V C 2.567 178.599 176.094 -0.104 0.000 1.051 94 V CA 1.933 64.167 62.300 -0.109 0.000 1.018 94 V CB -1.003 30.758 31.823 -0.104 0.000 0.641 94 V HN 0.800 nan 8.190 nan 0.000 0.445 95 L N 0.644 121.769 121.223 -0.163 0.000 2.042 95 L HA -0.193 4.159 4.340 0.021 0.000 0.210 95 L C 2.003 178.831 176.870 -0.070 0.000 1.076 95 L CA 2.227 56.983 54.840 -0.139 0.000 0.749 95 L CB -1.035 40.880 42.059 -0.240 0.000 0.893 95 L HN 0.407 nan 8.230 nan 0.000 0.432 96 N N -0.992 117.665 118.700 -0.072 0.000 2.270 96 N HA -0.151 4.602 4.740 0.021 0.000 0.181 96 N C 1.559 177.063 175.510 -0.011 0.000 1.016 96 N CA 0.788 53.817 53.050 -0.036 0.000 0.870 96 N CB -0.148 38.313 38.487 -0.044 0.000 0.979 96 N HN 0.419 nan 8.380 nan 0.000 0.431 97 N N 1.163 119.864 118.700 0.001 0.000 2.166 97 N HA -0.078 4.675 4.740 0.021 0.000 0.186 97 N C 1.606 177.158 175.510 0.070 0.000 1.019 97 N CA 0.945 54.042 53.050 0.079 0.000 0.856 97 N CB 0.044 38.574 38.487 0.072 0.000 0.993 97 N HN 0.296 nan 8.380 nan 0.000 0.426 98 I N 0.396 120.982 120.570 0.027 0.000 2.406 98 I HA -0.156 4.027 4.170 0.021 0.000 0.249 98 I C 2.142 178.278 176.117 0.031 0.000 1.122 98 I CA 1.103 62.419 61.300 0.027 0.000 1.431 98 I CB -0.325 37.683 38.000 0.013 0.000 1.087 98 I HN 0.173 nan 8.210 nan 0.000 0.424 99 T N -1.126 113.445 114.554 0.030 0.000 3.081 99 T HA 0.029 4.392 4.350 0.021 0.000 0.255 99 T C 1.740 176.451 174.700 0.018 0.000 1.113 99 T CA 0.006 62.132 62.100 0.043 0.000 1.082 99 T CB -0.159 68.743 68.868 0.057 0.000 0.939 99 T HN 0.112 nan 8.240 nan 0.000 0.506 100 L N 2.214 123.444 121.223 0.011 0.000 1.971 100 L HA 0.052 4.405 4.340 0.021 0.000 0.215 100 L C 2.853 179.710 176.870 -0.021 0.000 1.072 100 L CA 2.290 57.124 54.840 -0.009 0.000 0.758 100 L CB -1.264 40.790 42.059 -0.008 0.000 0.889 100 L HN 0.351 nan 8.230 nan 0.000 0.433 101 A N -0.725 122.086 122.820 -0.015 0.000 1.873 101 A HA -0.040 4.292 4.320 0.021 0.000 0.215 101 A C 0.076 177.576 177.584 -0.140 0.000 1.186 101 A CA 1.598 53.604 52.037 -0.053 0.000 0.616 101 A CB -1.980 17.000 19.000 -0.034 0.000 0.823 101 A HN 0.444 nan 8.150 nan 0.000 0.442 102 P HA -0.119 nan 4.420 nan 0.000 0.216 102 P C 1.690 178.814 177.300 -0.292 0.000 1.150 102 P CA 1.228 64.075 63.100 -0.422 0.000 0.837 102 P CB -0.108 31.356 31.700 -0.393 0.000 0.786 103 M N -1.417 118.135 119.600 -0.080 0.000 2.200 103 M HA -0.137 4.355 4.480 0.021 0.000 0.265 103 M C 2.086 178.374 176.300 -0.020 0.000 1.066 103 M CA 1.611 56.918 55.300 0.011 0.000 1.127 103 M CB -0.186 32.438 32.600 0.042 0.000 1.379 103 M HN -0.239 nan 8.290 nan 0.000 0.420 104 K N -0.018 120.353 120.400 -0.048 0.000 1.992 104 K HA -0.044 4.288 4.320 0.021 0.000 0.210 104 K C 1.471 178.035 176.600 -0.060 0.000 1.036 104 K CA 1.531 57.793 56.287 -0.042 0.000 0.946 104 K CB -0.676 31.800 32.500 -0.040 0.000 0.742 104 K HN 0.074 nan 8.250 nan 0.000 0.442 105 V N 1.607 121.467 119.914 -0.090 0.000 2.233 105 V HA -0.211 3.921 4.120 0.021 0.000 0.247 105 V C 2.223 178.235 176.094 -0.136 0.000 1.050 105 V CA 2.250 64.489 62.300 -0.103 0.000 1.010 105 V CB -0.552 31.201 31.823 -0.116 0.000 0.637 105 V HN 0.332 nan 8.190 nan 0.000 0.444 106 R N -0.284 120.065 120.500 -0.252 0.000 2.320 106 R HA 0.098 4.451 4.340 0.021 0.000 0.211 106 R C 0.509 176.730 176.300 -0.132 0.000 0.931 106 R CA -0.181 55.734 56.100 -0.308 0.000 1.071 106 R CB 0.044 29.886 30.300 -0.763 0.000 1.025 106 R HN 0.293 nan 8.270 nan 0.000 0.495 107 K N -0.098 120.274 120.400 -0.048 0.000 2.960 107 K HA -0.181 4.151 4.320 0.021 0.000 0.259 107 K C -0.919 175.810 176.600 0.216 0.000 1.025 107 K CA 0.766 57.094 56.287 0.069 0.000 0.756 107 K CB -1.038 31.503 32.500 0.068 0.000 1.221 107 K HN 0.225 nan 8.250 nan 0.000 0.483 108 W N 2.273 123.576 121.300 0.004 0.000 2.216 108 W HA 0.157 4.829 4.660 0.021 0.000 0.326 108 W C -1.393 175.127 176.519 0.003 0.000 1.319 108 W CA -2.122 55.225 57.345 0.003 0.000 1.213 108 W CB -0.515 28.947 29.460 0.004 0.000 1.171 108 W HN 0.038 nan 8.180 nan 0.000 0.557 109 P HA -0.022 nan 4.420 nan 0.000 0.269 109 P C 1.018 178.384 177.300 0.110 0.000 1.215 109 P CA -0.034 63.130 63.100 0.105 0.000 0.780 109 P CB 0.830 32.558 31.700 0.048 0.000 0.898 110 R N 1.611 122.160 120.500 0.082 0.000 2.154 110 R HA -0.228 4.124 4.340 0.021 0.000 0.248 110 R C 1.357 177.696 176.300 0.064 0.000 1.155 110 R CA 2.020 58.165 56.100 0.075 0.000 0.979 110 R CB -0.104 30.227 30.300 0.052 0.000 0.869 110 R HN 0.457 nan 8.270 nan 0.000 0.452 111 E N -0.165 120.059 120.200 0.039 0.000 2.158 111 E HA -0.086 4.276 4.350 0.021 0.000 0.191 111 E C 1.754 178.348 176.600 -0.009 0.000 0.982 111 E CA 0.895 57.304 56.400 0.015 0.000 0.823 111 E CB -0.003 29.698 29.700 0.001 0.000 0.766 111 E HN 0.234 nan 8.360 nan 0.000 0.468 112 K N 0.149 120.529 120.400 -0.033 0.000 2.155 112 K HA 0.011 4.343 4.320 0.021 0.000 0.203 112 K C 1.919 178.471 176.600 -0.080 0.000 1.052 112 K CA 0.974 57.172 56.287 -0.148 0.000 0.948 112 K CB 0.006 32.318 32.500 -0.312 0.000 0.728 112 K HN 0.132 nan 8.250 nan 0.000 0.448 113 A N 1.455 124.359 122.820 0.140 0.000 1.897 113 A HA -0.124 4.209 4.320 0.021 0.000 0.215 113 A C 1.762 179.445 177.584 0.165 0.000 1.181 113 A CA 1.283 53.513 52.037 0.322 0.000 0.620 113 A CB -0.341 18.858 19.000 0.332 0.000 0.821 113 A HN 0.396 nan 8.150 nan 0.000 0.443 114 E N -0.093 120.161 120.200 0.090 0.000 2.150 114 E HA -0.098 4.265 4.350 0.021 0.000 0.193 114 E C 2.236 178.854 176.600 0.030 0.000 0.985 114 E CA 0.845 57.275 56.400 0.051 0.000 0.814 114 E CB -0.247 29.477 29.700 0.039 0.000 0.752 114 E HN 0.615 nan 8.360 nan 0.000 0.466 115 A N 1.782 124.611 122.820 0.014 0.000 1.898 115 A HA -0.155 4.177 4.320 0.021 0.000 0.216 115 A C 2.123 179.709 177.584 0.003 0.000 1.181 115 A CA 1.017 53.051 52.037 -0.005 0.000 0.620 115 A CB -0.192 18.787 19.000 -0.035 0.000 0.819 115 A HN -0.062 nan 8.150 nan 0.000 0.442 116 K N 0.194 120.604 120.400 0.016 0.000 2.097 116 K HA -0.038 4.294 4.320 0.021 0.000 0.206 116 K C 2.099 178.744 176.600 0.076 0.000 1.049 116 K CA 1.367 57.686 56.287 0.053 0.000 0.933 116 K CB -0.475 32.106 32.500 0.134 0.000 0.717 116 K HN 0.377 nan 8.250 nan 0.000 0.442 117 A N 0.794 123.659 122.820 0.076 0.000 1.930 117 A HA -0.115 4.218 4.320 0.021 0.000 0.217 117 A C 2.087 179.680 177.584 0.015 0.000 1.175 117 A CA 1.227 53.293 52.037 0.048 0.000 0.627 117 A CB -0.283 18.739 19.000 0.036 0.000 0.815 117 A HN 0.202 nan 8.150 nan 0.000 0.443 118 M N -0.207 119.397 119.600 0.006 0.000 2.229 118 M HA -0.079 4.414 4.480 0.021 0.000 0.264 118 M C 1.777 178.079 176.300 0.004 0.000 1.063 118 M CA 1.205 56.502 55.300 -0.005 0.000 1.114 118 M CB -1.420 31.177 32.600 -0.004 0.000 1.387 118 M HN 0.532 nan 8.290 nan 0.000 0.420 119 E N 0.131 120.338 120.200 0.013 0.000 2.072 119 E HA -0.104 4.259 4.350 0.021 0.000 0.191 119 E C 2.156 178.769 176.600 0.021 0.000 0.985 119 E CA 0.886 57.296 56.400 0.015 0.000 0.801 119 E CB -0.078 29.632 29.700 0.017 0.000 0.750 119 E HN 0.419 nan 8.360 nan 0.000 0.452 120 L N 0.594 121.835 121.223 0.029 0.000 2.109 120 L HA -0.135 4.218 4.340 0.021 0.000 0.207 120 L C 2.359 179.241 176.870 0.021 0.000 1.086 120 L CA 0.611 55.470 54.840 0.032 0.000 0.760 120 L CB -0.222 41.862 42.059 0.042 0.000 0.910 120 L HN 0.174 nan 8.230 nan 0.000 0.437 121 L N -0.379 120.850 121.223 0.010 0.000 2.083 121 L HA -0.240 4.113 4.340 0.021 0.000 0.209 121 L C 2.079 178.952 176.870 0.004 0.000 1.083 121 L CA 1.355 56.195 54.840 0.000 0.000 0.752 121 L CB -0.408 41.640 42.059 -0.018 0.000 0.899 121 L HN 0.283 nan 8.230 nan 0.000 0.433 122 D N 0.005 120.409 120.400 0.006 0.000 2.149 122 D HA -0.207 4.445 4.640 0.021 0.000 0.201 122 D C 2.230 178.537 176.300 0.013 0.000 0.972 122 D CA 0.952 54.957 54.000 0.008 0.000 0.835 122 D CB 0.152 40.957 40.800 0.008 0.000 0.966 122 D HN 0.020 nan 8.370 nan 0.000 0.476 123 K N -0.065 120.345 120.400 0.017 0.000 2.147 123 K HA -0.111 4.221 4.320 0.021 0.000 0.205 123 K C 1.602 178.215 176.600 0.022 0.000 1.049 123 K CA 1.405 57.705 56.287 0.021 0.000 0.936 123 K CB 0.104 32.620 32.500 0.028 0.000 0.722 123 K HN 0.227 nan 8.250 nan 0.000 0.446 124 V N -3.237 116.689 119.914 0.021 0.000 3.647 124 V HA 0.337 4.469 4.120 0.021 0.000 0.279 124 V C 0.751 176.853 176.094 0.014 0.000 1.314 124 V CA 0.357 62.669 62.300 0.020 0.000 1.125 124 V CB -0.165 31.671 31.823 0.022 0.000 0.907 124 V HN 0.348 nan 8.190 nan 0.000 0.434 125 G N 1.239 110.046 108.800 0.012 0.000 2.176 125 G HA2 -0.236 3.736 3.960 0.021 0.000 0.252 125 G HA3 -0.236 3.736 3.960 0.021 0.000 0.252 125 G C 0.056 174.961 174.900 0.007 0.000 1.024 125 G CA 0.596 45.702 45.100 0.010 0.000 0.755 125 G HN 0.670 nan 8.290 nan 0.000 0.507 126 L N -0.837 120.389 121.223 0.004 0.000 3.291 126 L HA 0.341 4.693 4.340 0.021 0.000 0.307 126 L C 1.886 178.750 176.870 -0.009 0.000 1.303 126 L CA -0.320 54.520 54.840 -0.001 0.000 0.949 126 L CB 0.546 42.604 42.059 -0.001 0.000 1.375 126 L HN 0.156 nan 8.230 nan 0.000 0.596 127 K N 1.156 121.552 120.400 -0.006 0.000 2.147 127 K HA -0.188 4.145 4.320 0.021 0.000 0.205 127 K C 1.424 178.016 176.600 -0.014 0.000 1.049 127 K CA 1.930 58.209 56.287 -0.013 0.000 0.936 127 K CB 0.241 32.739 32.500 -0.003 0.000 0.722 127 K HN 0.503 nan 8.250 nan 0.000 0.446 128 D N 0.161 120.561 120.400 0.001 0.000 2.348 128 D HA -0.136 4.517 4.640 0.021 0.000 0.216 128 D C 0.861 177.168 176.300 0.011 0.000 0.970 128 D CA 0.800 54.809 54.000 0.014 0.000 0.889 128 D CB 0.039 40.851 40.800 0.020 0.000 0.912 128 D HN 0.027 nan 8.370 nan 0.000 0.524 129 K N 0.202 120.595 120.400 -0.011 0.000 2.374 129 K HA 0.334 4.666 4.320 0.021 0.000 0.196 129 K C 1.792 178.347 176.600 -0.074 0.000 1.023 129 K CA 0.420 56.696 56.287 -0.019 0.000 1.103 129 K CB 0.451 32.944 32.500 -0.013 0.000 0.848 129 K HN 0.172 nan 8.250 nan 0.000 0.528 130 A N 1.388 124.129 122.820 -0.132 0.000 1.940 130 A HA -0.212 4.120 4.320 0.021 0.000 0.221 130 A C 1.460 178.778 177.584 -0.444 0.000 1.190 130 A CA 1.532 53.389 52.037 -0.301 0.000 0.647 130 A CB -0.571 18.181 19.000 -0.413 0.000 0.821 130 A HN 0.349 nan 8.150 nan 0.000 0.457 131 H N -1.231 117.796 119.070 -0.072 0.000 2.517 131 H HA 0.526 5.094 4.556 0.021 0.000 0.282 131 H C 0.851 176.080 175.328 -0.164 0.000 1.023 131 H CA 0.314 56.292 56.048 -0.116 0.000 1.169 131 H CB -0.432 29.291 29.762 -0.064 0.000 1.454 131 H HN 0.557 nan 8.280 nan 0.000 0.556 132 A N 0.397 123.176 122.820 -0.068 0.000 2.257 132 A HA 0.464 4.796 4.320 0.021 0.000 0.289 132 A C -0.825 176.658 177.584 -0.168 0.000 1.095 132 A CA -0.331 51.684 52.037 -0.036 0.000 0.836 132 A CB 0.564 19.579 19.000 0.025 0.000 1.111 132 A HN 0.167 nan 8.150 nan 0.000 0.497 133 Y N -0.168 120.157 120.300 0.042 0.000 2.453 133 Y HA 0.377 4.939 4.550 0.021 0.000 0.326 133 Y C -1.478 174.443 175.900 0.035 0.000 1.186 133 Y CA -1.556 56.567 58.100 0.037 0.000 1.200 133 Y CB 1.204 39.689 38.460 0.042 0.000 1.247 133 Y HN 0.489 nan 8.280 nan 0.000 0.482 134 P HA -0.215 nan 4.420 nan 0.000 0.216 134 P C 1.078 178.451 177.300 0.123 0.000 1.153 134 P CA 2.144 65.319 63.100 0.124 0.000 0.858 134 P CB 0.144 31.916 31.700 0.119 0.000 0.789 135 D N -0.395 120.090 120.400 0.141 0.000 2.315 135 D HA -0.136 4.517 4.640 0.021 0.000 0.211 135 D C 1.223 177.577 176.300 0.090 0.000 0.977 135 D CA 1.588 55.651 54.000 0.104 0.000 0.894 135 D CB -0.622 40.227 40.800 0.081 0.000 0.910 135 D HN 0.281 nan 8.370 nan 0.000 0.490 136 S N -0.597 115.166 115.700 0.105 0.000 2.556 136 S HA 0.204 4.687 4.470 0.021 0.000 0.216 136 S C 0.913 175.552 174.600 0.064 0.000 0.970 136 S CA -0.735 57.515 58.200 0.084 0.000 0.912 136 S CB -0.208 63.053 63.200 0.102 0.000 0.790 136 S HN 0.165 nan 8.310 nan 0.000 0.504 137 L N 2.577 123.836 121.223 0.061 0.000 2.360 137 L HA 0.532 4.885 4.340 0.021 0.000 0.271 137 L C 0.739 177.630 176.870 0.035 0.000 1.057 137 L CA -0.805 54.060 54.840 0.043 0.000 0.803 137 L CB 1.466 43.548 42.059 0.039 0.000 1.207 137 L HN 0.280 nan 8.230 nan 0.000 0.445 138 S N 0.198 115.913 115.700 0.025 0.000 2.645 138 S HA 0.269 4.751 4.470 0.021 0.000 0.266 138 S C 1.137 175.743 174.600 0.011 0.000 1.258 138 S CA -0.199 58.012 58.200 0.018 0.000 0.990 138 S CB 1.409 64.617 63.200 0.013 0.000 0.967 138 S HN 0.779 nan 8.310 nan 0.000 0.556 139 G N 0.658 109.459 108.800 0.003 0.000 2.446 139 G HA2 -0.046 3.926 3.960 0.021 0.000 0.217 139 G HA3 -0.046 3.926 3.960 0.021 0.000 0.217 139 G C 1.357 176.251 174.900 -0.010 0.000 1.168 139 G CA 0.659 45.753 45.100 -0.010 0.000 0.771 139 G HN 1.017 nan 8.290 nan 0.000 0.551 140 G N 0.084 108.880 108.800 -0.008 0.000 2.422 140 G HA2 -0.146 3.827 3.960 0.021 0.000 0.218 140 G HA3 -0.146 3.827 3.960 0.021 0.000 0.218 140 G C 1.829 176.728 174.900 -0.002 0.000 1.146 140 G CA 1.093 46.188 45.100 -0.008 0.000 0.769 140 G HN 0.537 nan 8.290 nan 0.000 0.547 141 Q N 0.166 119.969 119.800 0.004 0.000 2.083 141 Q HA 0.124 4.477 4.340 0.021 0.000 0.198 141 Q C 2.996 179.001 176.000 0.009 0.000 0.969 141 Q CA 1.054 56.862 55.803 0.008 0.000 0.838 141 Q CB -0.228 28.517 28.738 0.012 0.000 0.900 141 Q HN 0.450 nan 8.270 nan 0.000 0.436 142 A N 0.798 123.624 122.820 0.010 0.000 1.933 142 A HA -0.247 4.086 4.320 0.021 0.000 0.218 142 A C 2.034 179.622 177.584 0.008 0.000 1.175 142 A CA 1.561 53.606 52.037 0.013 0.000 0.628 142 A CB -0.384 18.626 19.000 0.017 0.000 0.814 142 A HN 0.209 nan 8.150 nan 0.000 0.444 143 Q N -0.353 119.448 119.800 0.002 0.000 2.172 143 Q HA -0.027 4.326 4.340 0.021 0.000 0.200 143 Q C 2.183 178.194 176.000 0.018 0.000 0.964 143 Q CA 1.473 57.279 55.803 0.005 0.000 0.855 143 Q CB -0.179 28.556 28.738 -0.004 0.000 0.918 143 Q HN 0.665 nan 8.270 nan 0.000 0.444 144 R N -1.210 119.299 120.500 0.015 0.000 2.092 144 R HA -0.036 4.317 4.340 0.021 0.000 0.231 144 R C 2.103 178.415 176.300 0.021 0.000 1.119 144 R CA 1.244 57.357 56.100 0.022 0.000 0.970 144 R CB -0.139 30.170 30.300 0.015 0.000 0.864 144 R HN 0.129 nan 8.270 nan 0.000 0.440 145 V N 0.833 120.755 119.914 0.013 0.000 2.515 145 V HA -0.186 3.947 4.120 0.021 0.000 0.250 145 V C 2.337 178.436 176.094 0.009 0.000 1.058 145 V CA 1.798 64.103 62.300 0.008 0.000 1.064 145 V CB -0.468 31.357 31.823 0.004 0.000 0.675 145 V HN 0.380 nan 8.190 nan 0.000 0.461 146 A N -0.087 122.739 122.820 0.010 0.000 1.972 146 A HA -0.147 4.186 4.320 0.021 0.000 0.219 146 A C 2.152 179.730 177.584 -0.011 0.000 1.169 146 A CA 1.695 53.733 52.037 0.002 0.000 0.635 146 A CB -0.457 18.547 19.000 0.006 0.000 0.810 146 A HN 0.527 nan 8.150 nan 0.000 0.446 147 I N -0.625 119.953 120.570 0.013 0.000 2.353 147 I HA -0.187 3.996 4.170 0.021 0.000 0.248 147 I C 2.920 179.049 176.117 0.020 0.000 1.119 147 I CA 0.845 62.161 61.300 0.028 0.000 1.417 147 I CB -0.314 37.751 38.000 0.107 0.000 1.078 147 I HN 0.347 nan 8.210 nan 0.000 0.421 148 A N 0.973 123.807 122.820 0.023 0.000 1.902 148 A HA -0.234 4.098 4.320 0.021 0.000 0.217 148 A C 2.435 180.027 177.584 0.014 0.000 1.181 148 A CA 1.651 53.702 52.037 0.023 0.000 0.623 148 A CB -0.617 18.394 19.000 0.019 0.000 0.818 148 A HN 0.326 nan 8.150 nan 0.000 0.443 149 R N -0.327 120.177 120.500 0.006 0.000 2.083 149 R HA -0.131 4.222 4.340 0.021 0.000 0.237 149 R C 2.287 178.580 176.300 -0.012 0.000 1.137 149 R CA 1.621 57.724 56.100 0.005 0.000 0.951 149 R CB -0.439 29.868 30.300 0.011 0.000 0.851 149 R HN 0.426 nan 8.270 nan 0.000 0.434 150 A N 0.829 123.627 122.820 -0.037 0.000 1.933 150 A HA -0.101 4.231 4.320 0.021 0.000 0.218 150 A C 2.157 179.708 177.584 -0.055 0.000 1.175 150 A CA 1.161 53.156 52.037 -0.070 0.000 0.628 150 A CB -0.448 18.465 19.000 -0.145 0.000 0.814 150 A HN 0.373 nan 8.150 nan 0.000 0.444 151 L N -0.859 120.349 121.223 -0.025 0.000 2.376 151 L HA -0.079 4.274 4.340 0.021 0.000 0.219 151 L C 2.873 179.756 176.870 0.021 0.000 1.133 151 L CA 0.552 55.394 54.840 0.004 0.000 0.816 151 L CB -0.392 41.686 42.059 0.033 0.000 0.933 151 L HN 0.436 nan 8.230 nan 0.000 0.449 152 A N -0.331 122.498 122.820 0.016 0.000 2.019 152 A HA -0.176 4.156 4.320 0.021 0.000 0.219 152 A C 2.159 179.717 177.584 -0.043 0.000 1.164 152 A CA 1.234 53.294 52.037 0.038 0.000 0.644 152 A CB -0.267 18.751 19.000 0.031 0.000 0.805 152 A HN 0.281 nan 8.150 nan 0.000 0.449 153 M N -0.346 119.199 119.600 -0.091 0.000 2.618 153 M HA 0.039 4.532 4.480 0.021 0.000 0.240 153 M C -0.073 176.166 176.300 -0.103 0.000 1.123 153 M CA 0.398 55.595 55.300 -0.171 0.000 1.060 153 M CB -1.208 31.312 32.600 -0.132 0.000 1.535 153 M HN 0.527 nan 8.290 nan 0.000 0.507 154 E N 0.875 121.068 120.200 -0.012 0.000 2.230 154 E HA -0.164 4.198 4.350 0.021 0.000 0.206 154 E C -2.168 174.437 176.600 0.009 0.000 1.309 154 E CA -0.149 56.275 56.400 0.040 0.000 0.697 154 E CB -1.394 28.374 29.700 0.114 0.000 1.146 154 E HN 0.370 nan 8.360 nan 0.000 0.363 155 P HA 0.048 nan 4.420 nan 0.000 0.276 155 P C 0.192 177.490 177.300 -0.003 0.000 1.252 155 P CA -0.195 62.893 63.100 -0.021 0.000 0.802 155 P CB 0.910 32.583 31.700 -0.046 0.000 1.035 156 K N 0.165 120.562 120.400 -0.006 0.000 2.356 156 K HA 0.236 4.569 4.320 0.021 0.000 0.195 156 K C 0.508 177.109 176.600 0.003 0.000 1.037 156 K CA 0.502 56.791 56.287 0.004 0.000 1.014 156 K CB 0.130 32.631 32.500 0.002 0.000 0.815 156 K HN 0.458 nan 8.250 nan 0.000 0.507 157 I N 0.916 121.478 120.570 -0.013 0.000 2.686 157 I HA 0.262 4.444 4.170 0.021 0.000 0.295 157 I C -0.926 175.163 176.117 -0.047 0.000 1.114 157 I CA -0.736 60.554 61.300 -0.016 0.000 1.038 157 I CB 2.217 40.197 38.000 -0.033 0.000 1.238 157 I HN -0.176 nan 8.210 nan 0.000 0.420 158 M N 6.463 126.051 119.600 -0.020 0.000 2.134 158 M HA 0.518 5.010 4.480 0.021 0.000 0.310 158 M C -1.015 175.192 176.300 -0.155 0.000 0.966 158 M CA -0.406 54.817 55.300 -0.128 0.000 0.922 158 M CB 1.746 34.350 32.600 0.006 0.000 1.537 158 M HN 0.369 nan 8.290 nan 0.000 0.424 159 L N 3.602 124.594 121.223 -0.385 0.000 2.322 159 L HA 0.645 4.998 4.340 0.021 0.000 0.279 159 L C -1.119 175.408 176.870 -0.571 0.000 1.036 159 L CA -0.454 54.209 54.840 -0.294 0.000 0.807 159 L CB 1.101 42.985 42.059 -0.291 0.000 1.226 159 L HN 0.503 nan 8.230 nan 0.000 0.433 160 F N 0.604 120.464 119.950 -0.150 0.000 2.579 160 F HA 0.231 4.770 4.527 0.020 0.000 0.325 160 F C -0.182 175.540 175.800 -0.129 0.000 1.162 160 F CA -0.783 57.124 58.000 -0.155 0.000 0.946 160 F CB 1.704 40.637 39.000 -0.112 0.000 1.211 160 F HN 0.350 nan 8.300 nan 0.000 0.447 161 D N 4.379 124.770 120.400 -0.016 0.000 2.485 161 D HA 0.147 4.799 4.640 0.021 0.000 0.221 161 D C 0.027 176.357 176.300 0.050 0.000 1.112 161 D CA 0.056 54.065 54.000 0.016 0.000 0.911 161 D CB 0.258 41.060 40.800 0.003 0.000 1.019 161 D HN 0.707 nan 8.370 nan 0.000 0.516 162 E N 2.120 122.352 120.200 0.053 0.000 2.199 162 E HA -0.187 4.175 4.350 0.021 0.000 0.208 162 E C -1.565 175.054 176.600 0.032 0.000 1.310 162 E CA 0.055 56.484 56.400 0.049 0.000 0.709 162 E CB -0.356 29.401 29.700 0.095 0.000 1.127 162 E HN 0.524 nan 8.360 nan 0.000 0.354 163 P HA -0.214 nan 4.420 nan 0.000 0.223 163 P C 1.037 178.323 177.300 -0.023 0.000 1.144 163 P CA 1.862 64.972 63.100 0.016 0.000 0.783 163 P CB 0.158 31.903 31.700 0.075 0.000 0.771 164 T N -5.060 109.469 114.554 -0.043 0.000 2.975 164 T HA 0.069 4.431 4.350 0.021 0.000 0.257 164 T C 1.834 176.521 174.700 -0.021 0.000 1.003 164 T CA 0.640 62.712 62.100 -0.047 0.000 0.932 164 T CB -0.820 68.000 68.868 -0.081 0.000 1.087 164 T HN 0.124 nan 8.240 nan 0.000 0.512 165 S N 1.968 117.672 115.700 0.006 0.000 2.420 165 S HA -0.040 4.443 4.470 0.021 0.000 0.237 165 S C 2.204 176.802 174.600 -0.003 0.000 1.023 165 S CA 0.959 59.174 58.200 0.025 0.000 0.991 165 S CB -0.772 62.472 63.200 0.073 0.000 0.792 165 S HN 0.742 nan 8.310 nan 0.000 0.488 166 A N 1.530 124.338 122.820 -0.021 0.000 1.943 166 A HA 0.436 4.769 4.320 0.021 0.000 0.213 166 A C 1.121 178.685 177.584 -0.034 0.000 1.181 166 A CA 0.000 52.015 52.037 -0.037 0.000 0.653 166 A CB -0.494 18.466 19.000 -0.068 0.000 0.833 166 A HN 0.542 nan 8.150 nan 0.000 0.451 167 L N 1.036 122.240 121.223 -0.032 0.000 2.492 167 L HA 0.087 4.440 4.340 0.021 0.000 0.280 167 L C -0.356 176.502 176.870 -0.020 0.000 1.240 167 L CA -0.466 54.358 54.840 -0.027 0.000 0.831 167 L CB -0.083 41.959 42.059 -0.028 0.000 1.100 167 L HN 0.187 nan 8.230 nan 0.000 0.505 168 D N 1.537 121.928 120.400 -0.015 0.000 2.339 168 D HA 0.143 4.796 4.640 0.021 0.000 0.245 168 D C -1.404 174.889 176.300 -0.011 0.000 1.115 168 D CA -1.555 52.438 54.000 -0.011 0.000 0.917 168 D CB 0.989 41.784 40.800 -0.007 0.000 1.192 168 D HN 0.227 nan 8.370 nan 0.000 0.428 169 P HA -0.199 nan 4.420 nan 0.000 0.218 169 P C 0.639 177.934 177.300 -0.007 0.000 1.152 169 P CA 1.456 64.551 63.100 -0.009 0.000 0.857 169 P CB 0.297 31.993 31.700 -0.006 0.000 0.787 170 E N -1.330 118.867 120.200 -0.006 0.000 2.110 170 E HA -0.125 4.237 4.350 0.021 0.000 0.193 170 E C 1.744 178.341 176.600 -0.006 0.000 0.988 170 E CA 1.298 57.695 56.400 -0.004 0.000 0.804 170 E CB -0.786 28.913 29.700 -0.001 0.000 0.745 170 E HN 0.322 nan 8.360 nan 0.000 0.458 171 M N -0.117 119.478 119.600 -0.008 0.000 2.561 171 M HA 0.031 4.524 4.480 0.021 0.000 0.238 171 M C 1.363 177.652 176.300 -0.019 0.000 1.131 171 M CA 0.046 55.339 55.300 -0.011 0.000 1.046 171 M CB 0.593 33.187 32.600 -0.011 0.000 1.532 171 M HN -0.025 nan 8.290 nan 0.000 0.497 172 V N 0.040 119.941 119.914 -0.021 0.000 2.307 172 V HA -0.134 3.998 4.120 0.021 0.000 0.245 172 V C 2.508 178.580 176.094 -0.037 0.000 1.045 172 V CA 2.253 64.533 62.300 -0.034 0.000 1.024 172 V CB -1.348 30.457 31.823 -0.029 0.000 0.651 172 V HN 0.600 nan 8.190 nan 0.000 0.449 173 G N 0.920 109.708 108.800 -0.020 0.000 2.446 173 G HA2 -0.298 3.674 3.960 0.021 0.000 0.217 173 G HA3 -0.298 3.674 3.960 0.021 0.000 0.217 173 G C 1.410 176.302 174.900 -0.013 0.000 1.168 173 G CA 1.072 46.165 45.100 -0.011 0.000 0.771 173 G HN 0.720 nan 8.290 nan 0.000 0.551 174 E N 0.236 120.429 120.200 -0.012 0.000 2.160 174 E HA -0.105 4.258 4.350 0.021 0.000 0.195 174 E C 2.318 178.908 176.600 -0.017 0.000 0.991 174 E CA 1.369 57.764 56.400 -0.008 0.000 0.810 174 E CB -0.373 29.325 29.700 -0.004 0.000 0.742 174 E HN 0.342 nan 8.360 nan 0.000 0.466 175 V N 1.560 121.452 119.914 -0.036 0.000 2.446 175 V HA -0.155 3.978 4.120 0.021 0.000 0.244 175 V C 2.458 178.491 176.094 -0.102 0.000 1.039 175 V CA 1.083 63.351 62.300 -0.054 0.000 1.045 175 V CB -0.383 31.401 31.823 -0.065 0.000 0.681 175 V HN 0.254 nan 8.190 nan 0.000 0.459 176 L N 0.143 121.289 121.223 -0.129 0.000 2.083 176 L HA -0.162 4.191 4.340 0.021 0.000 0.209 176 L C 2.711 179.572 176.870 -0.014 0.000 1.083 176 L CA 1.779 56.513 54.840 -0.176 0.000 0.752 176 L CB -0.684 41.305 42.059 -0.116 0.000 0.899 176 L HN 0.420 nan 8.230 nan 0.000 0.433 177 S N -0.239 115.464 115.700 0.006 0.000 2.368 177 S HA -0.149 4.333 4.470 0.021 0.000 0.225 177 S C 1.964 176.582 174.600 0.030 0.000 1.030 177 S CA 1.339 59.558 58.200 0.032 0.000 0.999 177 S CB -0.114 63.098 63.200 0.020 0.000 0.844 177 S HN 0.188 nan 8.310 nan 0.000 0.459 178 V N 1.775 121.695 119.914 0.010 0.000 2.358 178 V HA -0.128 4.005 4.120 0.021 0.000 0.246 178 V C 2.457 178.564 176.094 0.022 0.000 1.047 178 V CA 2.076 64.388 62.300 0.020 0.000 1.035 178 V CB -0.569 31.268 31.823 0.023 0.000 0.658 178 V HN 0.529 nan 8.190 nan 0.000 0.452 179 M N -0.432 119.151 119.600 -0.029 0.000 2.175 179 M HA -0.190 4.302 4.480 0.021 0.000 0.264 179 M C 2.294 178.644 176.300 0.083 0.000 1.063 179 M CA 1.834 57.086 55.300 -0.081 0.000 1.119 179 M CB -0.436 31.945 32.600 -0.364 0.000 1.377 179 M HN 0.232 nan 8.290 nan 0.000 0.415 180 K N 0.492 120.990 120.400 0.163 0.000 2.057 180 K HA -0.233 4.100 4.320 0.021 0.000 0.206 180 K C 2.033 178.667 176.600 0.056 0.000 1.050 180 K CA 1.542 57.908 56.287 0.132 0.000 0.935 180 K CB -0.158 32.416 32.500 0.123 0.000 0.715 180 K HN 0.346 nan 8.250 nan 0.000 0.439 181 Q N 0.462 120.293 119.800 0.050 0.000 2.096 181 Q HA -0.190 4.163 4.340 0.021 0.000 0.204 181 Q C 2.141 178.166 176.000 0.042 0.000 0.982 181 Q CA 1.379 57.205 55.803 0.038 0.000 0.850 181 Q CB -0.072 28.687 28.738 0.036 0.000 0.901 181 Q HN 0.326 nan 8.270 nan 0.000 0.422 182 L N 0.437 121.692 121.223 0.054 0.000 2.083 182 L HA -0.059 4.294 4.340 0.021 0.000 0.209 182 L C 2.148 179.053 176.870 0.059 0.000 1.083 182 L CA 2.072 56.954 54.840 0.069 0.000 0.752 182 L CB -0.777 41.345 42.059 0.105 0.000 0.899 182 L HN 0.262 nan 8.230 nan 0.000 0.433 183 A N -0.766 122.082 122.820 0.045 0.000 1.968 183 A HA -0.146 4.187 4.320 0.021 0.000 0.217 183 A C 1.935 179.527 177.584 0.013 0.000 1.169 183 A CA 1.454 53.506 52.037 0.025 0.000 0.638 183 A CB -0.619 18.377 19.000 -0.008 0.000 0.812 183 A HN 0.567 nan 8.150 nan 0.000 0.446 184 N N 0.157 118.864 118.700 0.012 0.000 2.512 184 N HA -0.075 4.678 4.740 0.021 0.000 0.183 184 N C 1.092 176.611 175.510 0.015 0.000 1.073 184 N CA 0.916 53.971 53.050 0.008 0.000 0.911 184 N CB -0.176 38.315 38.487 0.007 0.000 0.964 184 N HN 0.666 nan 8.380 nan 0.000 0.447 185 E N -0.517 119.698 120.200 0.025 0.000 2.489 185 E HA 0.137 4.499 4.350 0.021 0.000 0.193 185 E C 0.704 177.321 176.600 0.028 0.000 1.057 185 E CA 0.119 56.535 56.400 0.028 0.000 0.866 185 E CB 0.201 29.923 29.700 0.036 0.000 0.916 185 E HN 0.348 nan 8.360 nan 0.000 0.500 186 G N 1.758 110.574 108.800 0.026 0.000 2.157 186 G HA2 -0.300 3.672 3.960 0.021 0.000 0.239 186 G HA3 -0.300 3.672 3.960 0.021 0.000 0.239 186 G C 0.161 175.082 174.900 0.034 0.000 0.982 186 G CA 0.288 45.403 45.100 0.025 0.000 0.650 186 G HN 0.171 nan 8.290 nan 0.000 0.527 187 M N 2.647 122.276 119.600 0.048 0.000 2.228 187 M HA 0.545 5.037 4.480 0.021 0.000 0.351 187 M C 0.762 177.101 176.300 0.065 0.000 1.233 187 M CA 0.171 55.508 55.300 0.061 0.000 1.129 187 M CB 0.366 33.019 32.600 0.088 0.000 1.604 187 M HN 0.118 nan 8.290 nan 0.000 0.457 188 T N 7.917 122.505 114.554 0.056 0.000 2.834 188 T HA 0.461 4.823 4.350 0.021 0.000 0.298 188 T C -0.203 174.549 174.700 0.086 0.000 0.966 188 T CA 0.076 62.208 62.100 0.055 0.000 1.141 188 T CB -0.195 68.694 68.868 0.035 0.000 0.905 188 T HN 0.679 nan 8.240 nan 0.000 0.535 189 M N 2.909 122.572 119.600 0.104 0.000 2.457 189 M HA 0.527 5.019 4.480 0.021 0.000 0.300 189 M C -1.163 175.225 176.300 0.148 0.000 1.141 189 M CA -0.973 54.431 55.300 0.174 0.000 0.901 189 M CB 2.687 35.412 32.600 0.209 0.000 1.687 189 M HN 0.201 nan 8.290 nan 0.000 0.449 190 V N 3.242 123.262 119.914 0.177 0.000 2.407 190 V HA 0.545 4.677 4.120 0.021 0.000 0.291 190 V C -0.872 175.346 176.094 0.207 0.000 1.018 190 V CA -0.716 61.663 62.300 0.132 0.000 0.842 190 V CB 1.816 33.657 31.823 0.029 0.000 0.996 190 V HN 0.643 nan 8.190 nan 0.000 0.426 191 V N 5.628 125.654 119.914 0.185 0.000 2.407 191 V HA 0.418 4.550 4.120 0.021 0.000 0.291 191 V C -0.127 176.043 176.094 0.128 0.000 1.018 191 V CA -0.685 61.723 62.300 0.180 0.000 0.842 191 V CB 2.026 33.929 31.823 0.133 0.000 0.996 191 V HN 0.583 nan 8.190 nan 0.000 0.426 192 V N 4.527 124.499 119.914 0.097 0.000 2.406 192 V HA 0.657 4.790 4.120 0.021 0.000 0.272 192 V C 0.338 176.438 176.094 0.010 0.000 1.043 192 V CA 0.336 62.667 62.300 0.052 0.000 0.915 192 V CB 1.297 33.149 31.823 0.048 0.000 0.988 192 V HN 1.002 nan 8.190 nan 0.000 0.466 193 T N 2.545 117.078 114.554 -0.035 0.000 2.840 193 T HA 0.449 4.811 4.350 0.021 0.000 0.317 193 T C -0.086 174.528 174.700 -0.143 0.000 1.401 193 T CA -0.394 61.672 62.100 -0.055 0.000 1.028 193 T CB 1.436 70.311 68.868 0.011 0.000 1.317 193 T HN 0.739 nan 8.240 nan 0.000 0.495 194 H N 0.324 119.445 119.070 0.086 0.000 2.705 194 H HA 0.352 4.921 4.556 0.021 0.000 0.269 194 H C 0.227 175.570 175.328 0.024 0.000 0.998 194 H CA -0.202 55.894 56.048 0.080 0.000 1.193 194 H CB 0.616 30.413 29.762 0.057 0.000 1.485 194 H HN 0.303 nan 8.280 nan 0.000 0.521 195 E N 1.854 122.118 120.200 0.107 0.000 1.791 195 E HA -0.007 4.356 4.350 0.021 0.000 0.263 195 E C 0.676 177.314 176.600 0.064 0.000 1.213 195 E CA -0.061 56.376 56.400 0.062 0.000 0.991 195 E CB 0.366 30.096 29.700 0.050 0.000 1.068 195 E HN 0.450 nan 8.360 nan 0.000 0.417 196 M N 0.367 119.930 119.600 -0.063 0.000 2.446 196 M HA -0.069 4.423 4.480 0.021 0.000 0.263 196 M C 1.821 178.006 176.300 -0.193 0.000 1.066 196 M CA 0.779 55.946 55.300 -0.221 0.000 1.087 196 M CB -0.961 31.298 32.600 -0.569 0.000 1.406 196 M HN 0.369 nan 8.290 nan 0.000 0.459 197 G N -0.436 108.309 108.800 -0.091 0.000 2.402 197 G HA2 -0.226 3.746 3.960 0.021 0.000 0.216 197 G HA3 -0.226 3.746 3.960 0.021 0.000 0.216 197 G C 1.434 176.352 174.900 0.031 0.000 1.162 197 G CA 0.200 45.273 45.100 -0.044 0.000 0.777 197 G HN 0.416 nan 8.290 nan 0.000 0.539 198 F N 2.451 122.376 119.950 -0.042 0.000 2.146 198 F HA 0.119 4.658 4.527 0.020 0.000 0.298 198 F C 2.763 178.568 175.800 0.009 0.000 1.096 198 F CA 1.275 59.260 58.000 -0.026 0.000 1.275 198 F CB -0.309 38.666 39.000 -0.042 0.000 1.008 198 F HN 0.225 nan 8.300 nan 0.000 0.480 199 A N 0.837 123.719 122.820 0.103 0.000 1.873 199 A HA -0.257 4.075 4.320 0.021 0.000 0.218 199 A C 2.439 180.071 177.584 0.079 0.000 1.193 199 A CA 2.037 54.142 52.037 0.113 0.000 0.629 199 A CB -1.003 18.218 19.000 0.368 0.000 0.826 199 A HN 0.480 nan 8.150 nan 0.000 0.447 200 R N -0.617 119.977 120.500 0.158 0.000 2.073 200 R HA -0.169 4.184 4.340 0.021 0.000 0.234 200 R C 2.361 178.656 176.300 -0.008 0.000 1.134 200 R CA 1.783 57.978 56.100 0.158 0.000 0.952 200 R CB -0.286 30.080 30.300 0.110 0.000 0.850 200 R HN 0.772 nan 8.270 nan 0.000 0.433 201 E N -0.583 119.565 120.200 -0.088 0.000 2.106 201 E HA -0.133 4.229 4.350 0.021 0.000 0.192 201 E C 1.271 177.750 176.600 -0.202 0.000 0.984 201 E CA 1.228 57.553 56.400 -0.125 0.000 0.806 201 E CB 0.305 29.940 29.700 -0.108 0.000 0.750 201 E HN 0.201 nan 8.360 nan 0.000 0.458 202 V N 0.005 119.686 119.914 -0.388 0.000 3.556 202 V HA 0.256 4.388 4.120 0.021 0.000 0.287 202 V C 0.759 176.651 176.094 -0.336 0.000 1.422 202 V CA 0.440 62.496 62.300 -0.408 0.000 1.038 202 V CB 1.033 32.489 31.823 -0.611 0.000 0.850 202 V HN 0.291 nan 8.190 nan 0.000 0.437 203 G N -0.302 108.318 108.800 -0.299 0.000 2.432 203 G HA2 0.234 4.207 3.960 0.021 0.000 0.257 203 G HA3 0.234 4.207 3.960 0.021 0.000 0.257 203 G C 0.214 175.059 174.900 -0.091 0.000 1.238 203 G CA -0.094 44.912 45.100 -0.158 0.000 0.838 203 G HN 0.196 nan 8.290 nan 0.000 0.547 204 D N 0.455 120.820 120.400 -0.058 0.000 2.216 204 D HA 0.043 4.695 4.640 0.021 0.000 0.208 204 D C 0.828 177.105 176.300 -0.038 0.000 0.960 204 D CA 0.873 54.849 54.000 -0.041 0.000 0.861 204 D CB 0.496 41.283 40.800 -0.022 0.000 0.985 204 D HN 0.245 nan 8.370 nan 0.000 0.493 205 R N 0.024 120.505 120.500 -0.032 0.000 2.740 205 R HA 0.573 4.925 4.340 0.021 0.000 0.273 205 R C -0.904 175.370 176.300 -0.044 0.000 0.998 205 R CA -0.835 55.241 56.100 -0.040 0.000 0.900 205 R CB 1.922 32.216 30.300 -0.011 0.000 1.223 205 R HN -0.241 nan 8.270 nan 0.000 0.466 206 V N 2.795 122.658 119.914 -0.084 0.000 2.540 206 V HA 0.498 4.630 4.120 0.021 0.000 0.302 206 V C -0.210 175.867 176.094 -0.028 0.000 1.035 206 V CA -0.830 61.422 62.300 -0.080 0.000 0.873 206 V CB 2.136 33.801 31.823 -0.263 0.000 0.992 206 V HN 0.447 nan 8.190 nan 0.000 0.428 207 L N 4.949 126.190 121.223 0.029 0.000 2.287 207 L HA 0.506 4.858 4.340 0.021 0.000 0.287 207 L C -0.847 176.072 176.870 0.082 0.000 1.022 207 L CA -0.387 54.477 54.840 0.039 0.000 0.814 207 L CB 1.432 43.505 42.059 0.025 0.000 1.217 207 L HN 0.602 nan 8.230 nan 0.000 0.420 208 F N 5.360 125.264 119.950 -0.077 0.000 2.335 208 F HA 0.453 4.992 4.527 0.021 0.000 0.365 208 F C -0.144 175.577 175.800 -0.131 0.000 1.122 208 F CA -0.727 57.207 58.000 -0.110 0.000 1.151 208 F CB 0.617 39.572 39.000 -0.076 0.000 1.282 208 F HN 0.373 nan 8.300 nan 0.000 0.513 209 M N 5.664 124.937 119.600 -0.544 0.000 2.209 209 M HA 0.240 4.732 4.480 0.021 0.000 0.355 209 M C -1.000 174.830 176.300 -0.783 0.000 1.171 209 M CA -0.156 54.812 55.300 -0.554 0.000 1.069 209 M CB 1.119 33.528 32.600 -0.317 0.000 1.622 209 M HN 0.478 nan 8.290 nan 0.000 0.459 210 D N 2.242 122.258 120.400 -0.641 0.000 2.616 210 D HA 0.285 4.938 4.640 0.021 0.000 0.238 210 D C 0.229 176.396 176.300 -0.222 0.000 1.354 210 D CA 0.243 53.947 54.000 -0.495 0.000 0.970 210 D CB 1.589 42.014 40.800 -0.625 0.000 1.369 210 D HN 0.902 nan 8.370 nan 0.000 0.585 211 G N 2.549 111.254 108.800 -0.157 0.000 2.295 211 G HA2 -0.034 3.938 3.960 0.021 0.000 0.287 211 G HA3 -0.034 3.938 3.960 0.021 0.000 0.287 211 G C 1.056 175.851 174.900 -0.174 0.000 1.055 211 G CA 0.843 45.883 45.100 -0.100 0.000 0.922 211 G HN 1.523 nan 8.290 nan 0.000 0.503 212 G N -2.636 106.020 108.800 -0.240 0.000 2.176 212 G HA2 -0.177 3.795 3.960 0.021 0.000 0.253 212 G HA3 -0.177 3.795 3.960 0.021 0.000 0.253 212 G C 0.154 174.722 174.900 -0.552 0.000 0.979 212 G CA 0.888 45.753 45.100 -0.393 0.000 0.641 212 G HN 1.473 nan 8.290 nan 0.000 0.530 213 Y N -0.791 119.377 120.300 -0.221 0.000 2.545 213 Y HA 0.667 5.227 4.550 0.017 0.000 0.348 213 Y C 0.543 176.268 175.900 -0.292 0.000 1.002 213 Y CA -1.398 56.561 58.100 -0.236 0.000 1.039 213 Y CB 1.401 39.744 38.460 -0.195 0.000 1.271 213 Y HN 0.053 nan 8.280 nan 0.000 0.467 214 I N 4.058 124.585 120.570 -0.071 0.000 2.269 214 I HA 0.151 4.334 4.170 0.021 0.000 0.293 214 I C 0.804 176.866 176.117 -0.092 0.000 1.106 214 I CA 0.330 61.543 61.300 -0.145 0.000 1.248 214 I CB 0.359 38.273 38.000 -0.143 0.000 1.444 214 I HN 0.721 nan 8.210 nan 0.000 0.497 215 I N 4.006 124.507 120.570 -0.115 0.000 2.353 215 I HA -0.046 4.137 4.170 0.021 0.000 0.248 215 I C 1.043 177.247 176.117 0.144 0.000 1.119 215 I CA 1.174 62.462 61.300 -0.020 0.000 1.417 215 I CB 0.081 38.113 38.000 0.054 0.000 1.078 215 I HN 0.614 nan 8.210 nan 0.000 0.421 216 E N 0.063 120.424 120.200 0.269 0.000 2.413 216 E HA 0.318 4.681 4.350 0.021 0.000 0.277 216 E C -1.049 175.637 176.600 0.143 0.000 0.958 216 E CA -0.534 56.028 56.400 0.270 0.000 0.779 216 E CB 2.402 32.306 29.700 0.339 0.000 1.278 216 E HN -0.081 nan 8.360 nan 0.000 0.456 217 E N 0.996 121.238 120.200 0.070 0.000 2.366 217 E HA 0.653 5.016 4.350 0.021 0.000 0.278 217 E C -1.248 175.339 176.600 -0.022 0.000 0.923 217 E CA -0.527 55.882 56.400 0.016 0.000 0.761 217 E CB 2.011 31.715 29.700 0.006 0.000 1.231 217 E HN 0.728 nan 8.360 nan 0.000 0.443 218 G N 2.152 110.920 108.800 -0.053 0.000 2.321 218 G HA2 0.116 4.089 3.960 0.021 0.000 0.298 218 G HA3 0.116 4.089 3.960 0.021 0.000 0.298 218 G C -1.311 173.527 174.900 -0.103 0.000 1.385 218 G CA -0.960 44.097 45.100 -0.071 0.000 0.856 218 G HN 0.366 nan 8.290 nan 0.000 0.584 219 K N 0.950 121.297 120.400 -0.088 0.000 2.469 219 K HA 0.172 4.505 4.320 0.021 0.000 0.274 219 K C -1.512 174.993 176.600 -0.159 0.000 0.983 219 K CA -0.781 55.451 56.287 -0.092 0.000 0.974 219 K CB 1.088 33.553 32.500 -0.058 0.000 0.913 219 K HN 0.094 nan 8.250 nan 0.000 0.493 220 P HA -0.299 nan 4.420 nan 0.000 0.216 220 P C 0.881 178.100 177.300 -0.135 0.000 1.157 220 P CA 1.607 64.556 63.100 -0.251 0.000 0.880 220 P CB 0.084 31.776 31.700 -0.014 0.000 0.791 221 E N -0.431 119.765 120.200 -0.006 0.000 2.058 221 E HA -0.235 4.128 4.350 0.021 0.000 0.194 221 E C 1.385 177.988 176.600 0.005 0.000 0.997 221 E CA 1.487 57.914 56.400 0.046 0.000 0.801 221 E CB -1.186 28.531 29.700 0.029 0.000 0.746 221 E HN 0.208 nan 8.360 nan 0.000 0.450 222 D N 1.060 121.431 120.400 -0.049 0.000 2.117 222 D HA -0.126 4.526 4.640 0.021 0.000 0.197 222 D C 2.137 178.384 176.300 -0.087 0.000 0.987 222 D CA 0.827 54.792 54.000 -0.058 0.000 0.829 222 D CB -0.226 40.535 40.800 -0.065 0.000 0.961 222 D HN 0.199 nan 8.370 nan 0.000 0.460 223 L N -0.597 120.519 121.223 -0.178 0.000 2.131 223 L HA -0.069 4.283 4.340 0.021 0.000 0.206 223 L C 1.961 178.745 176.870 -0.143 0.000 1.087 223 L CA 0.798 55.504 54.840 -0.223 0.000 0.767 223 L CB -0.026 41.820 42.059 -0.355 0.000 0.917 223 L HN -0.158 nan 8.230 nan 0.000 0.441 224 F N 0.015 119.954 119.950 -0.018 0.000 2.187 224 F HA -0.100 4.440 4.527 0.022 0.000 0.295 224 F C 2.011 177.813 175.800 0.003 0.000 1.091 224 F CA 0.916 58.906 58.000 -0.016 0.000 1.308 224 F CB -0.404 38.583 39.000 -0.021 0.000 1.030 224 F HN 0.167 nan 8.300 nan 0.000 0.487 225 D N -0.865 119.647 120.400 0.187 0.000 2.398 225 D HA 0.132 4.784 4.640 0.021 0.000 0.210 225 D C 0.729 177.063 176.300 0.057 0.000 1.094 225 D CA 0.259 54.330 54.000 0.118 0.000 0.839 225 D CB 0.311 41.175 40.800 0.106 0.000 0.963 225 D HN 0.265 nan 8.370 nan 0.000 0.506 226 R N 0.939 121.455 120.500 0.026 0.000 2.617 226 R HA 0.173 4.525 4.340 0.021 0.000 0.432 226 R C -2.551 173.725 176.300 -0.041 0.000 1.018 226 R CA -0.939 55.156 56.100 -0.009 0.000 1.077 226 R CB 1.327 31.617 30.300 -0.017 0.000 1.394 226 R HN 0.025 nan 8.270 nan 0.000 0.608 227 P HA -0.139 nan 4.420 nan 0.000 0.263 227 P C -0.053 177.178 177.300 -0.115 0.000 1.175 227 P CA 0.636 63.689 63.100 -0.079 0.000 0.761 227 P CB 0.845 32.513 31.700 -0.054 0.000 0.794 228 Q N 1.388 121.055 119.800 -0.222 0.000 2.384 228 Q HA 0.051 4.403 4.340 0.021 0.000 0.207 228 Q C -0.038 175.716 176.000 -0.410 0.000 0.904 228 Q CA 0.321 55.923 55.803 -0.334 0.000 0.933 228 Q CB 0.119 28.591 28.738 -0.443 0.000 1.077 228 Q HN 0.541 nan 8.270 nan 0.000 0.522 229 H N 0.539 119.607 119.070 -0.003 0.000 2.495 229 H HA 0.222 4.791 4.556 0.021 0.000 0.348 229 H C -0.120 175.216 175.328 0.013 0.000 1.113 229 H CA -0.688 55.369 56.048 0.015 0.000 1.195 229 H CB 2.188 31.975 29.762 0.043 0.000 1.521 229 H HN 0.073 nan 8.280 nan 0.000 0.509 230 E N 1.474 121.763 120.200 0.148 0.000 2.209 230 E HA -0.113 4.250 4.350 0.021 0.000 0.196 230 E C 1.992 178.657 176.600 0.109 0.000 0.993 230 E CA 0.730 57.188 56.400 0.097 0.000 0.819 230 E CB 0.177 29.926 29.700 0.080 0.000 0.745 230 E HN 0.360 nan 8.360 nan 0.000 0.477 231 R N -0.267 120.326 120.500 0.154 0.000 2.115 231 R HA -0.049 4.304 4.340 0.021 0.000 0.230 231 R C 1.829 178.213 176.300 0.141 0.000 1.111 231 R CA 1.476 57.698 56.100 0.204 0.000 0.976 231 R CB -0.293 30.171 30.300 0.274 0.000 0.870 231 R HN 0.233 nan 8.270 nan 0.000 0.445 232 T N 0.912 115.451 114.554 -0.025 0.000 2.770 232 T HA -0.067 4.295 4.350 0.021 0.000 0.263 232 T C 1.694 176.298 174.700 -0.161 0.000 1.039 232 T CA 1.200 63.033 62.100 -0.445 0.000 1.142 232 T CB 0.032 68.709 68.868 -0.319 0.000 0.868 232 T HN 0.319 nan 8.240 nan 0.000 0.435 233 K N 1.565 121.947 120.400 -0.029 0.000 2.097 233 K HA 0.052 4.385 4.320 0.021 0.000 0.206 233 K C 2.700 179.330 176.600 0.051 0.000 1.049 233 K CA 1.141 57.440 56.287 0.020 0.000 0.933 233 K CB -0.332 32.186 32.500 0.030 0.000 0.717 233 K HN 0.270 nan 8.250 nan 0.000 0.442 234 A N 1.611 124.478 122.820 0.078 0.000 1.865 234 A HA -0.205 4.128 4.320 0.021 0.000 0.217 234 A C 2.069 179.739 177.584 0.144 0.000 1.191 234 A CA 1.471 53.575 52.037 0.111 0.000 0.623 234 A CB -0.844 18.240 19.000 0.140 0.000 0.826 234 A HN 0.400 nan 8.150 nan 0.000 0.444 235 F N 0.450 120.417 119.950 0.028 0.000 2.134 235 F HA -0.115 4.426 4.527 0.023 0.000 0.299 235 F C 1.869 177.694 175.800 0.042 0.000 1.097 235 F CA 1.693 59.735 58.000 0.069 0.000 1.264 235 F CB -0.116 38.952 39.000 0.113 0.000 1.001 235 F HN 0.135 nan 8.300 nan 0.000 0.479 236 L N -0.008 121.189 121.223 -0.044 0.000 2.141 236 L HA -0.164 4.188 4.340 0.021 0.000 0.209 236 L C 2.691 179.540 176.870 -0.036 0.000 1.094 236 L CA 1.246 56.023 54.840 -0.106 0.000 0.763 236 L CB -0.896 41.193 42.059 0.050 0.000 0.908 236 L HN 0.326 nan 8.230 nan 0.000 0.437 237 S N -0.140 115.577 115.700 0.027 0.000 2.362 237 S HA -0.141 4.341 4.470 0.021 0.000 0.221 237 S C 1.918 176.547 174.600 0.048 0.000 1.032 237 S CA 0.508 58.755 58.200 0.079 0.000 0.973 237 S CB -0.262 62.972 63.200 0.056 0.000 0.849 237 S HN 0.310 nan 8.310 nan 0.000 0.465 238 K N 1.296 121.694 120.400 -0.003 0.000 2.103 238 K HA -0.033 4.300 4.320 0.021 0.000 0.207 238 K C 2.193 178.765 176.600 -0.047 0.000 1.048 238 K CA 1.542 57.822 56.287 -0.012 0.000 0.930 238 K CB -0.620 31.882 32.500 0.003 0.000 0.716 238 K HN 0.539 nan 8.250 nan 0.000 0.444 239 V N -1.451 118.374 119.914 -0.148 0.000 3.541 239 V HA 0.065 4.197 4.120 0.021 0.000 0.267 239 V C 0.920 176.966 176.094 -0.080 0.000 1.213 239 V CA 0.152 62.344 62.300 -0.180 0.000 1.149 239 V CB -0.674 30.910 31.823 -0.398 0.000 0.822 239 V HN -0.045 nan 8.190 nan 0.000 0.462 240 F N 0.000 119.865 119.950 -0.142 0.000 2.286 240 F HA 0.000 4.540 4.527 0.021 0.000 0.279 240 F CA 0.000 57.934 58.000 -0.109 0.000 1.383 240 F CB 0.000 38.942 39.000 -0.096 0.000 1.145 240 F HN 0.000 nan 8.300 nan 0.000 0.574