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_A 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 0.000 176.826 176.870 -0.074 0.000 1.165 -1 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 -1 L CB 0.000 41.999 42.059 -0.099 0.000 0.961 0 Q N 0.068 119.820 119.800 -0.080 0.000 2.323 0 Q HA 0.406 4.746 4.340 -0.000 0.000 0.271 0 Q C 0.277 176.265 176.000 -0.020 0.000 1.048 0 Q CA -0.206 55.563 55.803 -0.056 0.000 0.792 0 Q CB 2.505 31.186 28.738 -0.095 0.000 1.280 0 Q HN 0.070 nan 8.270 nan 0.000 0.441 1 M N 2.165 121.765 119.600 -0.001 0.000 2.200 1 M HA 0.218 4.698 4.480 -0.000 0.000 0.265 1 M C -0.547 175.760 176.300 0.012 0.000 1.066 1 M CA 1.644 56.947 55.300 0.005 0.000 1.127 1 M CB 0.591 33.197 32.600 0.010 0.000 1.379 1 M HN 0.600 nan 8.290 nan 0.000 0.420 2 I N 0.628 121.216 120.570 0.030 0.000 2.439 2 I HA 0.268 4.438 4.170 -0.000 0.000 0.285 2 I C -1.065 175.108 176.117 0.093 0.000 1.021 2 I CA -0.729 60.598 61.300 0.044 0.000 1.091 2 I CB 1.472 39.497 38.000 0.042 0.000 1.242 2 I HN -0.052 nan 8.210 nan 0.000 0.439 3 D N 6.866 127.321 120.400 0.093 0.000 2.471 3 D HA 0.423 5.063 4.640 -0.000 0.000 0.245 3 D C -1.272 175.113 176.300 0.141 0.000 1.116 3 D CA -0.232 53.870 54.000 0.169 0.000 0.853 3 D CB 2.246 43.107 40.800 0.102 0.000 1.123 3 D HN 0.117 nan 8.370 nan 0.000 0.540 4 V N 4.223 124.234 119.914 0.162 0.000 2.487 4 V HA 0.312 4.432 4.120 -0.000 0.000 0.298 4 V C -0.620 175.530 176.094 0.092 0.000 1.028 4 V CA -0.756 61.599 62.300 0.091 0.000 0.860 4 V CB 1.651 33.547 31.823 0.121 0.000 0.991 4 V HN 0.548 nan 8.190 nan 0.000 0.427 5 H N 3.261 122.312 119.070 -0.033 0.000 2.658 5 H HA 0.412 4.972 4.556 0.007 0.000 0.337 5 H C 0.075 175.378 175.328 -0.041 0.000 1.009 5 H CA -0.422 55.605 56.048 -0.034 0.000 1.231 5 H CB 1.265 31.032 29.762 0.009 0.000 1.508 5 H HN 0.707 nan 8.280 nan 0.000 0.517 6 Q N 2.480 121.948 119.800 -0.554 0.000 2.416 6 Q HA -0.233 4.107 4.340 -0.000 0.000 0.319 6 Q C -0.665 175.218 176.000 -0.195 0.000 1.318 6 Q CA 0.433 55.995 55.803 -0.403 0.000 0.915 6 Q CB -0.935 27.507 28.738 -0.493 0.000 1.184 6 Q HN 0.444 nan 8.270 nan 0.000 0.444 7 L N 0.828 121.948 121.223 -0.171 0.000 2.410 7 L HA 0.197 4.537 4.340 -0.000 0.000 0.273 7 L C -0.153 176.650 176.870 -0.112 0.000 1.144 7 L CA 1.021 55.775 54.840 -0.144 0.000 0.863 7 L CB 0.605 42.560 42.059 -0.173 0.000 1.140 7 L HN 0.037 nan 8.230 nan 0.000 0.463 8 K N 3.949 124.322 120.400 -0.045 0.000 2.422 8 K HA 0.569 4.889 4.320 -0.000 0.000 0.251 8 K C -1.336 175.251 176.600 -0.023 0.000 0.933 8 K CA -1.110 55.141 56.287 -0.060 0.000 0.798 8 K CB 2.128 34.595 32.500 -0.055 0.000 1.238 8 K HN 0.347 nan 8.250 nan 0.000 0.428 9 K N 1.185 121.529 120.400 -0.094 0.000 2.565 9 K HA 0.372 4.692 4.320 -0.000 0.000 0.249 9 K C -1.638 174.806 176.600 -0.261 0.000 0.958 9 K CA -0.288 55.905 56.287 -0.157 0.000 0.806 9 K CB 1.667 34.078 32.500 -0.147 0.000 1.194 9 K HN 0.516 nan 8.250 nan 0.000 0.434 10 S N 3.122 118.640 115.700 -0.304 0.000 2.599 10 S HA 0.594 5.063 4.470 -0.000 0.000 0.294 10 S C -1.098 173.261 174.600 -0.402 0.000 1.094 10 S CA -0.622 57.418 58.200 -0.266 0.000 0.931 10 S CB 0.646 63.775 63.200 -0.117 0.000 1.093 10 S HN 0.422 nan 8.310 nan 0.000 0.488 11 F N 2.402 122.349 119.950 -0.006 0.000 2.389 11 F HA 0.509 5.037 4.527 0.002 0.000 0.327 11 F C 1.323 177.120 175.800 -0.006 0.000 1.204 11 F CA 0.049 58.047 58.000 -0.003 0.000 1.209 11 F CB 0.195 39.193 39.000 -0.003 0.000 1.460 11 F HN 0.968 nan 8.300 nan 0.000 0.537 12 G N 1.411 110.271 108.800 0.100 0.000 3.181 12 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.322 12 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.322 12 G C 1.623 176.552 174.900 0.048 0.000 1.246 12 G CA 0.941 46.079 45.100 0.064 0.000 0.989 12 G HN 0.579 nan 8.290 nan 0.000 0.607 13 S N 0.579 116.315 115.700 0.060 0.000 2.371 13 S HA 0.333 4.803 4.470 -0.000 0.000 0.221 13 S C 1.482 176.111 174.600 0.048 0.000 1.036 13 S CA 0.945 59.171 58.200 0.043 0.000 0.965 13 S CB -0.084 63.139 63.200 0.038 0.000 0.845 13 S HN 0.742 nan 8.310 nan 0.000 0.475 14 L N 2.703 123.978 121.223 0.088 0.000 2.456 14 L HA 0.249 4.589 4.340 -0.000 0.000 0.277 14 L C 0.156 177.071 176.870 0.076 0.000 1.124 14 L CA -0.038 54.863 54.840 0.101 0.000 0.880 14 L CB 0.596 42.755 42.059 0.167 0.000 1.192 14 L HN 0.432 nan 8.230 nan 0.000 0.463 15 E N 3.280 123.486 120.200 0.010 0.000 2.046 15 E HA 0.150 4.500 4.350 -0.000 0.000 0.279 15 E C 0.388 176.950 176.600 -0.064 0.000 0.989 15 E CA -0.453 55.914 56.400 -0.054 0.000 0.798 15 E CB 1.262 30.914 29.700 -0.081 0.000 1.086 15 E HN 0.493 nan 8.360 nan 0.000 0.399 16 V N 4.976 124.854 119.914 -0.060 0.000 2.346 16 V HA -0.042 4.078 4.120 -0.000 0.000 0.244 16 V C 0.838 176.857 176.094 -0.125 0.000 1.037 16 V CA 0.846 63.125 62.300 -0.035 0.000 1.029 16 V CB -0.195 31.663 31.823 0.059 0.000 0.663 16 V HN 0.650 nan 8.190 nan 0.000 0.454 17 L N 1.465 122.594 121.223 -0.157 0.000 2.280 17 L HA 0.409 4.749 4.340 -0.000 0.000 0.287 17 L C 0.466 177.176 176.870 -0.266 0.000 1.023 17 L CA -0.351 54.365 54.840 -0.207 0.000 0.819 17 L CB 1.428 43.406 42.059 -0.135 0.000 1.212 17 L HN 0.077 nan 8.230 nan 0.000 0.420 18 K N 2.683 122.820 120.400 -0.439 0.000 2.577 18 K HA 0.299 4.619 4.320 -0.000 0.000 0.210 18 K C 0.459 176.858 176.600 -0.335 0.000 1.048 18 K CA -0.015 55.970 56.287 -0.503 0.000 1.188 18 K CB 0.820 32.679 32.500 -1.068 0.000 0.910 18 K HN 0.887 nan 8.250 nan 0.000 0.483 19 G N 2.524 111.183 108.800 -0.234 0.000 2.788 19 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.301 19 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.301 19 G C -0.355 174.457 174.900 -0.146 0.000 1.000 19 G CA -0.609 44.399 45.100 -0.153 0.000 1.267 19 G HN 0.371 nan 8.290 nan 0.000 0.578 20 I N -1.157 119.295 120.570 -0.197 0.000 2.603 20 I HA 0.765 4.935 4.170 -0.000 0.000 0.300 20 I C -0.474 175.515 176.117 -0.214 0.000 1.017 20 I CA -1.405 59.761 61.300 -0.223 0.000 1.098 20 I CB 2.281 40.071 38.000 -0.351 0.000 1.279 20 I HN 0.173 nan 8.210 nan 0.000 0.437 21 N N 4.392 122.972 118.700 -0.200 0.000 2.314 21 N HA 0.662 5.402 4.740 -0.000 0.000 0.294 21 N C -1.324 174.074 175.510 -0.187 0.000 1.029 21 N CA -0.437 52.508 53.050 -0.176 0.000 0.845 21 N CB 3.083 41.469 38.487 -0.168 0.000 1.321 21 N HN 0.443 nan 8.380 nan 0.000 0.481 22 V N 1.609 121.442 119.914 -0.135 0.000 2.851 22 V HA 0.339 4.459 4.120 -0.000 0.000 0.307 22 V C -1.075 175.045 176.094 0.045 0.000 1.129 22 V CA -0.656 61.607 62.300 -0.062 0.000 0.932 22 V CB 2.376 34.235 31.823 0.060 0.000 1.024 22 V HN 0.705 nan 8.190 nan 0.000 0.426 23 H N 4.385 123.482 119.070 0.045 0.000 2.727 23 H HA 0.656 5.212 4.556 -0.000 0.000 0.330 23 H C -1.027 174.324 175.328 0.039 0.000 0.986 23 H CA -0.582 55.490 56.048 0.039 0.000 1.251 23 H CB 1.832 31.611 29.762 0.028 0.000 1.493 23 H HN 0.463 nan 8.280 nan 0.000 0.515 24 I N 3.847 124.512 120.570 0.158 0.000 2.418 24 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 24 I C -0.041 176.110 176.117 0.056 0.000 1.008 24 I CA -0.646 60.712 61.300 0.096 0.000 1.104 24 I CB 1.727 39.782 38.000 0.092 0.000 1.264 24 I HN 0.425 nan 8.210 nan 0.000 0.438 25 R N 3.484 124.007 120.500 0.039 0.000 2.577 25 R HA 0.245 4.585 4.340 -0.000 0.000 0.269 25 R C 0.037 176.347 176.300 0.018 0.000 1.084 25 R CA -0.747 55.363 56.100 0.016 0.000 1.163 25 R CB 0.889 31.195 30.300 0.009 0.000 1.100 25 R HN 0.561 nan 8.270 nan 0.000 0.547 26 E N 0.317 120.523 120.200 0.009 0.000 2.417 26 E HA 0.023 4.373 4.350 -0.000 0.000 0.261 26 E C 0.463 177.072 176.600 0.015 0.000 1.000 26 E CA 0.945 57.352 56.400 0.012 0.000 0.919 26 E CB 0.245 29.949 29.700 0.007 0.000 0.955 26 E HN 0.754 nan 8.360 nan 0.000 0.455 27 G N 3.645 112.458 108.800 0.021 0.000 2.195 27 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 27 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 27 G C 0.000 174.913 174.900 0.022 0.000 0.984 27 G CA 0.222 45.335 45.100 0.022 0.000 0.633 27 G HN 0.603 nan 8.290 nan 0.000 0.525 28 E N -0.277 119.938 120.200 0.025 0.000 2.349 28 E HA 0.528 4.878 4.350 -0.000 0.000 0.262 28 E C -0.354 176.269 176.600 0.037 0.000 1.088 28 E CA -0.489 55.925 56.400 0.024 0.000 0.899 28 E CB 2.139 31.855 29.700 0.027 0.000 1.044 28 E HN 0.107 nan 8.360 nan 0.000 0.420 29 V N 2.766 122.696 119.914 0.027 0.000 2.378 29 V HA 0.221 4.341 4.120 -0.000 0.000 0.288 29 V C -0.432 175.686 176.094 0.040 0.000 1.016 29 V CA -0.703 61.622 62.300 0.042 0.000 0.840 29 V CB 1.563 33.390 31.823 0.007 0.000 0.994 29 V HN 0.354 nan 8.190 nan 0.000 0.431 30 V N 5.892 125.851 119.914 0.074 0.000 2.417 30 V HA 0.485 4.605 4.120 -0.000 0.000 0.291 30 V C -0.098 176.060 176.094 0.107 0.000 1.024 30 V CA -0.617 61.729 62.300 0.077 0.000 0.861 30 V CB 2.005 33.884 31.823 0.094 0.000 0.985 30 V HN 0.582 nan 8.190 nan 0.000 0.436 31 V N 5.681 125.653 119.914 0.096 0.000 2.427 31 V HA 0.476 4.595 4.120 -0.000 0.000 0.286 31 V C -0.173 175.996 176.094 0.124 0.000 1.034 31 V CA -0.478 61.904 62.300 0.136 0.000 0.893 31 V CB 2.033 33.957 31.823 0.167 0.000 0.982 31 V HN 0.629 nan 8.190 nan 0.000 0.452 32 V N 6.422 126.410 119.914 0.123 0.000 2.384 32 V HA 0.572 4.692 4.120 -0.000 0.000 0.287 32 V C -0.201 175.925 176.094 0.053 0.000 1.020 32 V CA -0.488 61.864 62.300 0.086 0.000 0.850 32 V CB 1.473 33.356 31.823 0.101 0.000 0.987 32 V HN 0.740 nan 8.190 nan 0.000 0.436 33 I N 1.778 122.374 120.570 0.044 0.000 3.108 33 I HA 1.106 5.276 4.170 -0.000 0.000 0.312 33 I C -0.040 175.952 176.117 -0.208 0.000 1.095 33 I CA -0.811 60.483 61.300 -0.010 0.000 1.000 33 I CB 1.790 39.911 38.000 0.202 0.000 1.229 33 I HN 0.848 nan 8.210 nan 0.000 0.454 34 G N 2.399 110.865 108.800 -0.555 0.000 2.353 34 G HA2 0.315 4.275 3.960 -0.000 0.000 0.308 34 G HA3 0.315 4.275 3.960 -0.000 0.000 0.308 34 G C -3.545 170.875 174.900 -0.801 0.000 1.418 34 G CA -0.804 43.665 45.100 -1.051 0.000 0.966 34 G HN 0.599 nan 8.290 nan 0.000 0.638 35 P HA 0.289 nan 4.420 nan 0.000 0.269 35 P C 0.348 177.640 177.300 -0.012 0.000 1.211 35 P CA 0.054 63.123 63.100 -0.051 0.000 0.781 35 P CB 0.498 32.206 31.700 0.013 0.000 0.877 36 S N 0.677 116.429 115.700 0.085 0.000 2.572 36 S HA 0.379 4.849 4.470 -0.000 0.000 0.279 36 S C 1.415 176.030 174.600 0.025 0.000 1.341 36 S CA 0.854 59.093 58.200 0.065 0.000 1.043 36 S CB -0.216 63.032 63.200 0.080 0.000 0.887 36 S HN 0.913 nan 8.310 nan 0.000 0.516 37 G N 1.566 110.378 108.800 0.019 0.000 2.148 37 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.254 37 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.254 37 G C 0.721 175.610 174.900 -0.018 0.000 0.981 37 G CA 0.403 45.509 45.100 0.010 0.000 0.670 37 G HN 0.640 nan 8.290 nan 0.000 0.528 38 S N -0.472 115.196 115.700 -0.053 0.000 2.562 38 S HA 0.385 4.855 4.470 -0.000 0.000 0.221 38 S C 2.109 176.648 174.600 -0.102 0.000 0.975 38 S CA 1.341 59.474 58.200 -0.113 0.000 0.918 38 S CB 0.092 63.168 63.200 -0.207 0.000 0.772 38 S HN 2.189 nan 8.310 nan 0.000 0.531 39 G N 1.698 110.478 108.800 -0.035 0.000 2.157 39 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.239 39 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.239 39 G C 0.793 175.720 174.900 0.044 0.000 0.982 39 G CA 0.437 45.540 45.100 0.005 0.000 0.650 39 G HN 0.449 nan 8.290 nan 0.000 0.527 40 K N 0.499 120.912 120.400 0.023 0.000 2.020 40 K HA -0.079 4.241 4.320 -0.000 0.000 0.212 40 K C 2.625 179.319 176.600 0.157 0.000 1.050 40 K CA 1.816 58.151 56.287 0.080 0.000 0.929 40 K CB -0.320 32.199 32.500 0.032 0.000 0.714 40 K HN 0.328 nan 8.250 nan 0.000 0.443 41 S N 0.388 116.160 115.700 0.119 0.000 2.383 41 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 41 S C 2.038 176.716 174.600 0.130 0.000 1.026 41 S CA 1.532 59.805 58.200 0.122 0.000 0.981 41 S CB -0.268 63.006 63.200 0.122 0.000 0.818 41 S HN 0.343 nan 8.310 nan 0.000 0.472 42 T N 2.063 116.705 114.554 0.148 0.000 2.746 42 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 42 T C 1.420 176.209 174.700 0.148 0.000 1.039 42 T CA 1.177 63.372 62.100 0.157 0.000 1.142 42 T CB -0.441 68.529 68.868 0.171 0.000 0.866 42 T HN 0.410 nan 8.240 nan 0.000 0.444 43 F N 2.018 121.965 119.950 -0.006 0.000 2.065 43 F HA -0.094 4.431 4.527 -0.002 0.000 0.298 43 F C 1.958 177.743 175.800 -0.025 0.000 1.112 43 F CA 1.098 59.075 58.000 -0.039 0.000 1.212 43 F CB -0.837 38.128 39.000 -0.059 0.000 0.975 43 F HN 0.063 nan 8.300 nan 0.000 0.476 44 L N 0.113 121.208 121.223 -0.213 0.000 2.012 44 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 44 L C 2.678 179.424 176.870 -0.207 0.000 1.073 44 L CA 1.644 56.292 54.840 -0.320 0.000 0.748 44 L CB -0.643 41.330 42.059 -0.143 0.000 0.891 44 L HN 0.110 nan 8.230 nan 0.000 0.431 45 R N -1.154 119.312 120.500 -0.056 0.000 2.241 45 R HA -0.126 4.214 4.340 -0.000 0.000 0.224 45 R C 2.199 178.502 176.300 0.005 0.000 1.101 45 R CA 1.095 57.206 56.100 0.018 0.000 0.995 45 R CB -0.478 29.887 30.300 0.107 0.000 0.870 45 R HN 0.458 nan 8.270 nan 0.000 0.463 46 C N 0.261 119.535 119.300 -0.043 0.000 2.485 46 C HA 0.086 4.546 4.460 -0.000 0.000 0.278 46 C C 2.445 177.388 174.990 -0.079 0.000 1.356 46 C CA 0.141 59.158 59.018 -0.002 0.000 1.747 46 C CB -0.575 27.152 27.740 -0.023 0.000 2.001 46 C HN 0.422 nan 8.230 nan 0.000 0.501 47 L N 0.861 121.946 121.223 -0.230 0.000 2.275 47 L HA -0.077 4.263 4.340 -0.000 0.000 0.215 47 L C 1.949 178.746 176.870 -0.121 0.000 1.119 47 L CA 1.265 55.969 54.840 -0.226 0.000 0.790 47 L CB -0.668 41.173 42.059 -0.363 0.000 0.919 47 L HN 0.530 nan 8.230 nan 0.000 0.443 48 N N 0.331 118.975 118.700 -0.092 0.000 2.251 48 N HA 0.119 4.859 4.740 -0.000 0.000 0.217 48 N C 0.519 176.030 175.510 0.001 0.000 1.124 48 N CA -0.145 52.874 53.050 -0.052 0.000 0.843 48 N CB 0.477 38.927 38.487 -0.062 0.000 1.024 48 N HN 0.153 nan 8.380 nan 0.000 0.501 49 L N 0.597 121.837 121.223 0.027 0.000 3.976 49 L HA -0.260 4.080 4.340 -0.000 0.000 0.418 49 L C 0.680 177.583 176.870 0.055 0.000 1.177 49 L CA 0.097 54.972 54.840 0.058 0.000 0.968 49 L CB -1.251 40.834 42.059 0.043 0.000 1.933 49 L HN 0.420 nan 8.230 nan 0.000 0.976 50 L N -0.977 120.283 121.223 0.062 0.000 2.513 50 L HA 0.148 4.488 4.340 -0.000 0.000 0.222 50 L C 0.956 177.876 176.870 0.083 0.000 1.096 50 L CA 0.399 55.283 54.840 0.074 0.000 0.857 50 L CB 0.330 42.453 42.059 0.107 0.000 1.026 50 L HN 0.257 nan 8.230 nan 0.000 0.469 51 E N -0.395 119.861 120.200 0.094 0.000 2.292 51 E HA 0.226 4.576 4.350 -0.000 0.000 0.272 51 E C -1.337 175.336 176.600 0.121 0.000 0.881 51 E CA -0.567 55.898 56.400 0.108 0.000 0.754 51 E CB 1.873 31.648 29.700 0.126 0.000 1.201 51 E HN -0.126 nan 8.360 nan 0.000 0.425 52 D N 2.119 122.556 120.400 0.063 0.000 2.294 52 D HA 0.373 5.013 4.640 -0.000 0.000 0.250 52 D C -1.046 175.271 176.300 0.028 0.000 1.058 52 D CA -0.328 53.661 54.000 -0.019 0.000 0.950 52 D CB 0.527 41.258 40.800 -0.115 0.000 1.158 52 D HN 0.330 nan 8.370 nan 0.000 0.453 53 F N -0.330 119.590 119.950 -0.051 0.000 2.561 53 F HA 0.488 5.012 4.527 -0.005 0.000 0.321 53 F C 0.802 176.561 175.800 -0.067 0.000 1.065 53 F CA -0.854 57.102 58.000 -0.072 0.000 0.934 53 F CB 1.107 40.081 39.000 -0.045 0.000 1.215 53 F HN 0.070 nan 8.300 nan 0.000 0.471 54 D N 0.510 120.942 120.400 0.054 0.000 2.183 54 D HA 0.037 4.677 4.640 -0.000 0.000 0.205 54 D C -0.056 176.274 176.300 0.050 0.000 0.962 54 D CA 1.197 55.188 54.000 -0.015 0.000 0.849 54 D CB 0.304 41.081 40.800 -0.039 0.000 0.978 54 D HN 0.723 nan 8.370 nan 0.000 0.488 55 E N -1.067 119.228 120.200 0.157 0.000 2.446 55 E HA 0.528 4.878 4.350 -0.000 0.000 0.276 55 E C -0.078 176.647 176.600 0.209 0.000 0.969 55 E CA -0.853 55.635 56.400 0.146 0.000 0.800 55 E CB 2.835 32.565 29.700 0.050 0.000 1.341 55 E HN 0.072 nan 8.360 nan 0.000 0.460 56 G N 0.863 109.748 108.800 0.141 0.000 2.660 56 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.247 56 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.247 56 G C -0.967 174.039 174.900 0.177 0.000 1.328 56 G CA -0.143 45.010 45.100 0.087 0.000 0.884 56 G HN 0.615 nan 8.290 nan 0.000 0.531 57 E N -1.201 119.057 120.200 0.097 0.000 2.331 57 E HA 0.681 5.030 4.350 -0.000 0.000 0.275 57 E C -0.853 175.741 176.600 -0.010 0.000 0.895 57 E CA -0.965 55.508 56.400 0.122 0.000 0.753 57 E CB 1.603 31.399 29.700 0.160 0.000 1.216 57 E HN 0.647 nan 8.360 nan 0.000 0.434 58 I N 4.965 125.529 120.570 -0.011 0.000 2.499 58 I HA 0.415 4.585 4.170 -0.000 0.000 0.288 58 I C -0.786 175.351 176.117 0.034 0.000 1.048 58 I CA -0.741 60.528 61.300 -0.052 0.000 1.062 58 I CB 1.681 39.557 38.000 -0.208 0.000 1.238 58 I HN 0.433 nan 8.210 nan 0.000 0.426 59 I N 6.840 127.429 120.570 0.032 0.000 2.439 59 I HA 0.428 4.598 4.170 -0.000 0.000 0.285 59 I C -0.938 175.191 176.117 0.020 0.000 1.021 59 I CA -0.596 60.725 61.300 0.034 0.000 1.091 59 I CB 1.983 40.003 38.000 0.034 0.000 1.242 59 I HN 0.324 nan 8.210 nan 0.000 0.439 60 I N 5.370 125.948 120.570 0.013 0.000 2.362 60 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 60 I C 0.310 176.429 176.117 0.003 0.000 0.994 60 I CA -0.053 61.248 61.300 0.002 0.000 1.158 60 I CB 1.095 39.089 38.000 -0.010 0.000 1.315 60 I HN 0.560 nan 8.210 nan 0.000 0.451 61 D N 5.586 125.987 120.400 0.001 0.000 2.701 61 D HA -0.206 4.434 4.640 -0.000 0.000 0.235 61 D C 1.253 177.555 176.300 0.003 0.000 1.155 61 D CA 1.566 55.566 54.000 0.001 0.000 0.649 61 D CB -0.842 39.959 40.800 0.001 0.000 1.050 61 D HN 1.147 nan 8.370 nan 0.000 0.425 62 G N -1.089 107.713 108.800 0.003 0.000 2.184 62 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 62 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 62 G C 0.496 175.403 174.900 0.011 0.000 0.975 62 G CA 0.303 45.406 45.100 0.004 0.000 0.642 62 G HN 0.618 nan 8.290 nan 0.000 0.536 63 I N 1.332 121.910 120.570 0.014 0.000 2.321 63 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 63 I C 0.381 176.517 176.117 0.032 0.000 0.998 63 I CA -0.876 60.436 61.300 0.020 0.000 1.227 63 I CB 1.270 39.280 38.000 0.018 0.000 1.368 63 I HN 0.084 nan 8.210 nan 0.000 0.466 64 N N 6.119 124.842 118.700 0.039 0.000 2.518 64 N HA 0.146 4.886 4.740 -0.000 0.000 0.266 64 N C 0.568 176.124 175.510 0.077 0.000 1.196 64 N CA -0.074 53.012 53.050 0.060 0.000 0.947 64 N CB 1.322 39.843 38.487 0.057 0.000 1.098 64 N HN 0.613 nan 8.380 nan 0.000 0.450 65 L N 2.360 123.658 121.223 0.126 0.000 2.627 65 L HA 0.071 4.411 4.340 -0.000 0.000 0.233 65 L C 1.032 177.979 176.870 0.127 0.000 1.144 65 L CA 0.516 55.449 54.840 0.155 0.000 0.892 65 L CB -0.058 42.161 42.059 0.267 0.000 1.039 65 L HN 0.299 nan 8.230 nan 0.000 0.442 66 K N 0.170 120.629 120.400 0.097 0.000 2.564 66 K HA 0.367 4.687 4.320 -0.000 0.000 0.205 66 K C 0.315 176.929 176.600 0.024 0.000 1.053 66 K CA -0.052 56.257 56.287 0.037 0.000 1.072 66 K CB 1.008 33.532 32.500 0.040 0.000 0.822 66 K HN 0.066 nan 8.250 nan 0.000 0.497 67 A N 1.019 123.856 122.820 0.030 0.000 2.240 67 A HA 0.410 4.730 4.320 -0.000 0.000 0.292 67 A C 0.166 177.757 177.584 0.011 0.000 1.121 67 A CA -0.409 51.640 52.037 0.020 0.000 0.851 67 A CB 0.487 19.501 19.000 0.024 0.000 1.167 67 A HN -0.014 nan 8.150 nan 0.000 0.503 68 K N 0.531 120.936 120.400 0.008 0.000 2.485 68 K HA -0.008 4.312 4.320 -0.000 0.000 0.277 68 K C 0.292 176.895 176.600 0.005 0.000 0.990 68 K CA 0.065 56.354 56.287 0.004 0.000 0.994 68 K CB 0.333 32.836 32.500 0.005 0.000 0.906 68 K HN 0.610 nan 8.250 nan 0.000 0.488 69 D N 0.937 121.338 120.400 0.002 0.000 2.149 69 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 69 D C 1.723 178.026 176.300 0.006 0.000 1.001 69 D CA 2.169 56.171 54.000 0.003 0.000 0.849 69 D CB -0.327 40.473 40.800 -0.000 0.000 0.939 69 D HN 0.776 nan 8.370 nan 0.000 0.449 70 T N -0.365 114.193 114.554 0.006 0.000 2.778 70 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 70 T C 1.587 176.293 174.700 0.010 0.000 1.050 70 T CA 1.456 63.560 62.100 0.008 0.000 1.137 70 T CB -0.106 68.766 68.868 0.008 0.000 0.860 70 T HN 0.033 nan 8.240 nan 0.000 0.468 71 N N 0.858 119.564 118.700 0.011 0.000 2.333 71 N HA 0.161 4.901 4.740 -0.000 0.000 0.178 71 N C 1.983 177.501 175.510 0.013 0.000 1.018 71 N CA 0.819 53.876 53.050 0.013 0.000 0.882 71 N CB -0.258 38.237 38.487 0.014 0.000 0.984 71 N HN 0.425 nan 8.380 nan 0.000 0.434 72 L N 1.223 122.454 121.223 0.014 0.000 2.191 72 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 72 L C 1.680 178.556 176.870 0.011 0.000 1.103 72 L CA 0.740 55.589 54.840 0.016 0.000 0.769 72 L CB -0.391 41.677 42.059 0.015 0.000 0.908 72 L HN 0.102 nan 8.230 nan 0.000 0.438 73 N N 0.314 119.019 118.700 0.008 0.000 2.244 73 N HA -0.178 4.562 4.740 -0.000 0.000 0.183 73 N C 1.839 177.351 175.510 0.003 0.000 1.016 73 N CA 1.033 54.086 53.050 0.005 0.000 0.866 73 N CB -0.087 38.404 38.487 0.007 0.000 0.980 73 N HN 0.152 nan 8.380 nan 0.000 0.430 74 K N 1.014 121.417 120.400 0.006 0.000 2.217 74 K HA 0.092 4.412 4.320 -0.000 0.000 0.202 74 K C 1.762 178.362 176.600 -0.001 0.000 1.051 74 K CA 0.342 56.632 56.287 0.005 0.000 0.952 74 K CB -0.237 32.269 32.500 0.010 0.000 0.736 74 K HN -0.103 nan 8.250 nan 0.000 0.453 75 V N 0.821 120.736 119.914 0.001 0.000 2.307 75 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 75 V C 2.240 178.326 176.094 -0.013 0.000 1.045 75 V CA 1.807 64.105 62.300 -0.003 0.000 1.024 75 V CB -0.382 31.445 31.823 0.006 0.000 0.651 75 V HN 0.298 nan 8.190 nan 0.000 0.449 76 R N 0.011 120.506 120.500 -0.009 0.000 2.096 76 R HA -0.222 4.118 4.340 -0.000 0.000 0.240 76 R C 2.291 178.574 176.300 -0.028 0.000 1.139 76 R CA 2.041 58.132 56.100 -0.015 0.000 0.952 76 R CB -0.401 29.895 30.300 -0.006 0.000 0.854 76 R HN 0.619 nan 8.270 nan 0.000 0.436 77 E N 0.366 120.550 120.200 -0.027 0.000 2.153 77 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 77 E C 1.620 178.191 176.600 -0.049 0.000 0.988 77 E CA 0.969 57.343 56.400 -0.042 0.000 0.811 77 E CB 0.057 29.736 29.700 -0.034 0.000 0.746 77 E HN 0.444 nan 8.360 nan 0.000 0.466 78 E N 0.256 120.435 120.200 -0.035 0.000 2.481 78 E HA 0.011 4.361 4.350 -0.000 0.000 0.195 78 E C -0.341 176.230 176.600 -0.048 0.000 1.047 78 E CA 0.032 56.412 56.400 -0.035 0.000 0.867 78 E CB 0.747 30.436 29.700 -0.018 0.000 0.858 78 E HN -0.041 nan 8.360 nan 0.000 0.513 79 V N 1.030 120.908 119.914 -0.060 0.000 2.384 79 V HA 0.447 4.567 4.120 -0.000 0.000 0.287 79 V C 0.364 176.391 176.094 -0.111 0.000 1.020 79 V CA -0.767 61.483 62.300 -0.084 0.000 0.850 79 V CB 1.509 33.283 31.823 -0.081 0.000 0.987 79 V HN 0.090 nan 8.190 nan 0.000 0.436 80 G N 3.887 112.598 108.800 -0.150 0.000 2.417 80 G HA2 0.753 4.713 3.960 -0.000 0.000 0.334 80 G HA3 0.753 4.713 3.960 -0.000 0.000 0.334 80 G C -1.024 173.696 174.900 -0.300 0.000 1.150 80 G CA -0.633 44.350 45.100 -0.196 0.000 0.923 80 G HN 0.635 nan 8.290 nan 0.000 0.485 81 M N 1.652 121.048 119.600 -0.339 0.000 2.433 81 M HA 0.600 5.080 4.480 -0.000 0.000 0.290 81 M C -1.717 174.245 176.300 -0.563 0.000 1.173 81 M CA -0.609 54.383 55.300 -0.513 0.000 0.905 81 M CB 2.516 34.805 32.600 -0.519 0.000 1.692 81 M HN 0.301 nan 8.290 nan 0.000 0.462 82 V N 4.744 124.251 119.914 -0.679 0.000 2.531 82 V HA 0.548 4.668 4.120 -0.000 0.000 0.301 82 V C -0.868 174.960 176.094 -0.443 0.000 1.034 82 V CA -0.483 61.561 62.300 -0.428 0.000 0.865 82 V CB 1.638 33.292 31.823 -0.281 0.000 0.995 82 V HN 0.757 nan 8.190 nan 0.000 0.424 83 F N 1.306 121.232 119.950 -0.041 0.000 2.410 83 F HA 0.358 4.885 4.527 -0.000 0.000 0.324 83 F C 1.732 177.521 175.800 -0.018 0.000 1.093 83 F CA -0.258 57.733 58.000 -0.016 0.000 1.028 83 F CB 0.715 39.709 39.000 -0.010 0.000 1.309 83 F HN 0.453 nan 8.300 nan 0.000 0.499 84 Q N -0.197 119.716 119.800 0.188 0.000 2.135 84 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 84 Q C 0.098 176.076 176.000 -0.037 0.000 0.981 84 Q CA 1.669 57.501 55.803 0.049 0.000 0.856 84 Q CB 0.267 29.015 28.738 0.017 0.000 0.902 84 Q HN 0.662 nan 8.270 nan 0.000 0.425 85 R N -3.971 116.483 120.500 -0.077 0.000 2.907 85 R HA 0.216 4.556 4.340 -0.000 0.000 0.266 85 R C -0.688 175.546 176.300 -0.110 0.000 1.031 85 R CA -0.575 55.386 56.100 -0.231 0.000 0.904 85 R CB -0.061 29.885 30.300 -0.589 0.000 1.358 85 R HN 0.051 nan 8.270 nan 0.000 0.438 86 F N -0.160 119.774 119.950 -0.027 0.000 2.983 86 F HA -0.232 4.295 4.527 -0.001 0.000 0.288 86 F C -0.027 175.706 175.800 -0.112 0.000 0.980 86 F CA 0.450 58.395 58.000 -0.092 0.000 0.965 86 F CB -1.458 37.461 39.000 -0.136 0.000 0.967 86 F HN 0.651 nan 8.300 nan 0.000 0.800 87 N N -0.225 118.529 118.700 0.090 0.000 2.294 87 N HA 0.208 4.948 4.740 -0.000 0.000 0.186 87 N C -0.179 175.267 175.510 -0.108 0.000 1.107 87 N CA 0.088 53.157 53.050 0.032 0.000 0.884 87 N CB 0.414 38.944 38.487 0.071 0.000 1.030 87 N HN 0.047 nan 8.380 nan 0.000 0.482 88 L N 0.097 121.264 121.223 -0.093 0.000 2.334 88 L HA 0.437 4.777 4.340 -0.000 0.000 0.270 88 L C -0.685 176.066 176.870 -0.199 0.000 1.018 88 L CA -1.072 53.695 54.840 -0.121 0.000 0.811 88 L CB 0.412 42.477 42.059 0.011 0.000 1.271 88 L HN -0.034 nan 8.230 nan 0.000 0.443 89 F N 3.791 123.753 119.950 0.021 0.000 2.413 89 F HA 0.300 4.826 4.527 -0.001 0.000 0.359 89 F C -1.063 174.758 175.800 0.035 0.000 1.122 89 F CA -1.483 56.511 58.000 -0.010 0.000 1.160 89 F CB 0.529 39.524 39.000 -0.008 0.000 1.146 89 F HN 0.429 nan 8.300 nan 0.000 0.514 90 P HA -0.215 nan 4.420 nan 0.000 0.219 90 P C 0.602 178.166 177.300 0.439 0.000 1.146 90 P CA 1.615 64.848 63.100 0.221 0.000 0.808 90 P CB 0.108 31.889 31.700 0.136 0.000 0.779 91 H N -1.299 117.913 119.070 0.236 0.000 2.610 91 H HA 0.447 5.003 4.556 0.000 0.000 0.302 91 H C 0.681 176.214 175.328 0.342 0.000 1.063 91 H CA -0.165 56.023 56.048 0.232 0.000 1.159 91 H CB -0.744 29.092 29.762 0.122 0.000 1.427 91 H HN 0.236 nan 8.280 nan 0.000 0.553 92 M N 0.576 120.448 119.600 0.454 0.000 2.501 92 M HA 0.261 4.741 4.480 -0.000 0.000 0.293 92 M C -0.134 176.119 176.300 -0.078 0.000 1.192 92 M CA -0.745 54.687 55.300 0.220 0.000 0.886 92 M CB 1.986 34.687 32.600 0.168 0.000 1.710 92 M HN 0.198 nan 8.290 nan 0.000 0.457 93 T N 0.060 114.378 114.554 -0.392 0.000 2.748 93 T HA 0.196 4.546 4.350 -0.000 0.000 0.304 93 T C 1.049 175.621 174.700 -0.214 0.000 1.041 93 T CA -0.753 61.016 62.100 -0.551 0.000 1.033 93 T CB 0.658 69.251 68.868 -0.458 0.000 0.995 93 T HN 0.490 nan 8.240 nan 0.000 0.536 94 V N 1.583 121.385 119.914 -0.187 0.000 2.287 94 V HA -0.117 4.003 4.120 -0.000 0.000 0.248 94 V C 2.564 178.599 176.094 -0.099 0.000 1.053 94 V CA 2.042 64.281 62.300 -0.102 0.000 1.027 94 V CB -1.103 30.664 31.823 -0.093 0.000 0.646 94 V HN 0.838 nan 8.190 nan 0.000 0.447 95 L N 0.718 121.846 121.223 -0.159 0.000 2.012 95 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 95 L C 2.066 178.897 176.870 -0.066 0.000 1.073 95 L CA 2.278 57.037 54.840 -0.135 0.000 0.748 95 L CB -0.994 40.933 42.059 -0.220 0.000 0.891 95 L HN 0.386 nan 8.230 nan 0.000 0.431 96 N N -0.807 117.857 118.700 -0.060 0.000 2.309 96 N HA -0.176 4.564 4.740 -0.000 0.000 0.182 96 N C 1.510 177.030 175.510 0.016 0.000 1.018 96 N CA 0.860 53.899 53.050 -0.019 0.000 0.876 96 N CB -0.165 38.309 38.487 -0.021 0.000 0.972 96 N HN 0.460 nan 8.380 nan 0.000 0.434 97 N N 1.241 119.961 118.700 0.033 0.000 2.142 97 N HA -0.051 4.689 4.740 -0.000 0.000 0.186 97 N C 1.733 177.284 175.510 0.069 0.000 1.023 97 N CA 0.843 53.959 53.050 0.110 0.000 0.852 97 N CB 0.039 38.585 38.487 0.098 0.000 0.998 97 N HN 0.267 nan 8.380 nan 0.000 0.424 98 I N 0.654 121.235 120.570 0.017 0.000 2.252 98 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 98 I C 2.335 178.443 176.117 -0.014 0.000 1.102 98 I CA 1.317 62.615 61.300 -0.004 0.000 1.385 98 I CB -0.489 37.500 38.000 -0.018 0.000 1.064 98 I HN 0.207 nan 8.210 nan 0.000 0.414 99 T N -0.696 113.855 114.554 -0.004 0.000 3.055 99 T HA -0.043 4.307 4.350 -0.000 0.000 0.265 99 T C 1.811 176.508 174.700 -0.006 0.000 1.111 99 T CA 0.203 62.301 62.100 -0.003 0.000 1.118 99 T CB -0.347 68.535 68.868 0.023 0.000 0.909 99 T HN 0.145 nan 8.240 nan 0.000 0.501 100 L N 2.342 123.570 121.223 0.009 0.000 1.976 100 L HA -0.066 4.274 4.340 -0.000 0.000 0.223 100 L C 2.857 179.724 176.870 -0.006 0.000 1.081 100 L CA 2.379 57.223 54.840 0.007 0.000 0.784 100 L CB -1.365 40.717 42.059 0.038 0.000 0.896 100 L HN 0.354 nan 8.230 nan 0.000 0.438 101 A N -0.777 122.038 122.820 -0.007 0.000 1.877 101 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 101 A C 0.181 177.700 177.584 -0.109 0.000 1.186 101 A CA 1.744 53.757 52.037 -0.040 0.000 0.620 101 A CB -2.032 16.945 19.000 -0.038 0.000 0.822 101 A HN 0.465 nan 8.150 nan 0.000 0.443 102 P HA -0.178 nan 4.420 nan 0.000 0.215 102 P C 1.716 178.916 177.300 -0.167 0.000 1.157 102 P CA 1.542 64.426 63.100 -0.361 0.000 0.874 102 P CB -0.163 31.259 31.700 -0.462 0.000 0.790 103 M N -1.259 118.325 119.600 -0.026 0.000 2.099 103 M HA -0.163 4.317 4.480 -0.000 0.000 0.262 103 M C 2.308 178.631 176.300 0.038 0.000 1.067 103 M CA 1.764 57.102 55.300 0.064 0.000 1.124 103 M CB -0.540 32.098 32.600 0.063 0.000 1.353 103 M HN -0.186 nan 8.290 nan 0.000 0.410 104 K N -0.015 120.388 120.400 0.005 0.000 2.057 104 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 104 K C 1.527 178.128 176.600 0.001 0.000 1.050 104 K CA 1.267 57.556 56.287 0.003 0.000 0.935 104 K CB 0.225 32.721 32.500 -0.007 0.000 0.715 104 K HN 0.164 nan 8.250 nan 0.000 0.439 105 V N 0.705 120.607 119.914 -0.020 0.000 2.521 105 V HA 0.015 4.135 4.120 -0.000 0.000 0.239 105 V C 1.944 178.030 176.094 -0.014 0.000 1.053 105 V CA 0.859 63.146 62.300 -0.022 0.000 1.073 105 V CB -0.248 31.550 31.823 -0.043 0.000 0.746 105 V HN 0.197 nan 8.190 nan 0.000 0.476 106 R N 0.370 120.835 120.500 -0.057 0.000 2.313 106 R HA 0.072 4.412 4.340 -0.000 0.000 0.199 106 R C 0.333 176.754 176.300 0.203 0.000 0.958 106 R CA -0.077 56.025 56.100 0.003 0.000 1.047 106 R CB -0.036 30.092 30.300 -0.287 0.000 0.955 106 R HN 0.341 nan 8.270 nan 0.000 0.481 107 K N -0.625 119.861 120.400 0.142 0.000 3.020 107 K HA -0.184 4.136 4.320 -0.000 0.000 0.266 107 K C -0.575 176.192 176.600 0.278 0.000 1.067 107 K CA 0.750 57.137 56.287 0.168 0.000 0.780 107 K CB -1.817 30.757 32.500 0.124 0.000 1.220 107 K HN 0.188 nan 8.250 nan 0.000 0.483 108 W N 2.121 123.424 121.300 0.005 0.000 2.158 108 W HA 0.178 4.837 4.660 -0.001 0.000 0.339 108 W C -1.296 175.226 176.519 0.004 0.000 1.294 108 W CA -1.477 55.871 57.345 0.005 0.000 1.231 108 W CB -0.347 29.116 29.460 0.005 0.000 1.143 108 W HN 0.011 nan 8.180 nan 0.000 0.571 109 P HA 0.137 nan 4.420 nan 0.000 0.276 109 P C 0.721 178.089 177.300 0.113 0.000 1.252 109 P CA -0.296 62.858 63.100 0.091 0.000 0.802 109 P CB 1.017 32.728 31.700 0.018 0.000 1.035 110 R N 1.277 121.825 120.500 0.081 0.000 2.094 110 R HA -0.206 4.134 4.340 -0.000 0.000 0.239 110 R C 2.123 178.469 176.300 0.077 0.000 1.137 110 R CA 2.185 58.331 56.100 0.077 0.000 0.943 110 R CB -0.481 29.851 30.300 0.053 0.000 0.850 110 R HN 0.584 nan 8.270 nan 0.000 0.433 111 E N 1.178 121.409 120.200 0.051 0.000 2.085 111 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 111 E C 1.690 178.318 176.600 0.047 0.000 0.994 111 E CA 1.763 58.187 56.400 0.040 0.000 0.801 111 E CB -0.343 29.366 29.700 0.015 0.000 0.743 111 E HN 0.384 nan 8.360 nan 0.000 0.453 112 K N 0.475 120.898 120.400 0.038 0.000 2.062 112 K HA 0.016 4.335 4.320 -0.000 0.000 0.205 112 K C 2.239 178.972 176.600 0.222 0.000 1.051 112 K CA 1.107 57.404 56.287 0.017 0.000 0.941 112 K CB -0.185 32.202 32.500 -0.187 0.000 0.719 112 K HN 0.164 nan 8.250 nan 0.000 0.440 113 A N 1.572 124.583 122.820 0.319 0.000 1.898 113 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 113 A C 1.797 179.492 177.584 0.184 0.000 1.181 113 A CA 1.588 53.837 52.037 0.353 0.000 0.620 113 A CB -0.407 18.741 19.000 0.247 0.000 0.819 113 A HN 0.451 nan 8.150 nan 0.000 0.442 114 E N -0.111 120.162 120.200 0.123 0.000 2.106 114 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 114 E C 2.323 178.965 176.600 0.071 0.000 0.984 114 E CA 0.796 57.240 56.400 0.074 0.000 0.806 114 E CB -0.297 29.438 29.700 0.058 0.000 0.750 114 E HN 0.604 nan 8.360 nan 0.000 0.458 115 A N 2.224 125.093 122.820 0.083 0.000 1.858 115 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 115 A C 2.151 179.787 177.584 0.087 0.000 1.190 115 A CA 1.945 54.023 52.037 0.068 0.000 0.617 115 A CB -0.377 18.655 19.000 0.053 0.000 0.827 115 A HN 0.036 nan 8.150 nan 0.000 0.443 116 K N 0.496 120.983 120.400 0.145 0.000 2.032 116 K HA -0.040 4.280 4.320 -0.000 0.000 0.209 116 K C 1.948 178.604 176.600 0.094 0.000 1.048 116 K CA 2.008 58.393 56.287 0.164 0.000 0.927 116 K CB -0.827 31.868 32.500 0.325 0.000 0.712 116 K HN 0.327 nan 8.250 nan 0.000 0.441 117 A N 0.528 123.393 122.820 0.075 0.000 1.940 117 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 117 A C 2.128 179.721 177.584 0.015 0.000 1.176 117 A CA 1.909 53.963 52.037 0.028 0.000 0.631 117 A CB -0.478 18.529 19.000 0.012 0.000 0.814 117 A HN 0.349 nan 8.150 nan 0.000 0.446 118 M N -0.398 119.215 119.600 0.021 0.000 2.200 118 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 118 M C 1.860 178.172 176.300 0.020 0.000 1.066 118 M CA 1.327 56.633 55.300 0.011 0.000 1.127 118 M CB -1.396 31.215 32.600 0.018 0.000 1.379 118 M HN 0.553 nan 8.290 nan 0.000 0.420 119 E N 0.310 120.530 120.200 0.034 0.000 2.106 119 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 119 E C 2.172 178.791 176.600 0.031 0.000 0.984 119 E CA 0.882 57.303 56.400 0.035 0.000 0.806 119 E CB -0.175 29.553 29.700 0.046 0.000 0.750 119 E HN 0.437 nan 8.360 nan 0.000 0.458 120 L N 0.704 121.945 121.223 0.031 0.000 2.093 120 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 120 L C 2.431 179.311 176.870 0.017 0.000 1.085 120 L CA 0.722 55.577 54.840 0.024 0.000 0.755 120 L CB -0.269 41.801 42.059 0.018 0.000 0.904 120 L HN 0.174 nan 8.230 nan 0.000 0.435 121 L N -0.619 120.609 121.223 0.009 0.000 2.141 121 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 121 L C 2.160 179.036 176.870 0.010 0.000 1.094 121 L CA 0.893 55.734 54.840 0.002 0.000 0.763 121 L CB -0.437 41.614 42.059 -0.013 0.000 0.908 121 L HN 0.281 nan 8.230 nan 0.000 0.437 122 D N 0.076 120.485 120.400 0.015 0.000 2.117 122 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 122 D C 2.112 178.425 176.300 0.022 0.000 0.982 122 D CA 1.022 55.033 54.000 0.018 0.000 0.828 122 D CB 0.138 40.950 40.800 0.021 0.000 0.967 122 D HN 0.173 nan 8.370 nan 0.000 0.464 123 K N 0.613 121.028 120.400 0.025 0.000 2.063 123 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 123 K C 1.772 178.390 176.600 0.029 0.000 1.048 123 K CA 1.335 57.639 56.287 0.029 0.000 0.928 123 K CB 0.142 32.662 32.500 0.033 0.000 0.713 123 K HN 0.128 nan 8.250 nan 0.000 0.442 124 V N -3.039 116.891 119.914 0.026 0.000 3.649 124 V HA 0.348 4.468 4.120 -0.000 0.000 0.275 124 V C 0.802 176.908 176.094 0.021 0.000 1.281 124 V CA 0.393 62.709 62.300 0.026 0.000 1.143 124 V CB -0.214 31.624 31.823 0.026 0.000 0.892 124 V HN 0.408 nan 8.190 nan 0.000 0.441 125 G N 1.200 110.012 108.800 0.019 0.000 2.160 125 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 125 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 125 G C 0.062 174.971 174.900 0.015 0.000 1.022 125 G CA 0.522 45.632 45.100 0.017 0.000 0.741 125 G HN 0.656 nan 8.290 nan 0.000 0.508 126 L N -0.707 120.523 121.223 0.012 0.000 3.186 126 L HA 0.307 4.647 4.340 -0.000 0.000 0.292 126 L C 1.934 178.805 176.870 0.001 0.000 1.303 126 L CA -0.753 54.092 54.840 0.008 0.000 0.940 126 L CB 0.458 42.521 42.059 0.006 0.000 1.358 126 L HN -0.058 nan 8.230 nan 0.000 0.581 127 K N 1.485 121.888 120.400 0.006 0.000 2.032 127 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 127 K C 1.493 178.096 176.600 0.004 0.000 1.048 127 K CA 1.983 58.272 56.287 0.003 0.000 0.927 127 K CB -0.041 32.467 32.500 0.013 0.000 0.712 127 K HN 0.573 nan 8.250 nan 0.000 0.441 128 D N -0.033 120.378 120.400 0.018 0.000 2.378 128 D HA -0.139 4.501 4.640 -0.000 0.000 0.222 128 D C 0.736 177.055 176.300 0.032 0.000 0.980 128 D CA 0.605 54.625 54.000 0.033 0.000 0.907 128 D CB 0.109 40.930 40.800 0.035 0.000 0.899 128 D HN 0.029 nan 8.370 nan 0.000 0.527 129 K N 0.277 120.682 120.400 0.007 0.000 2.358 129 K HA 0.284 4.604 4.320 -0.000 0.000 0.197 129 K C 1.793 178.362 176.600 -0.051 0.000 1.025 129 K CA 0.264 56.551 56.287 0.001 0.000 1.104 129 K CB 0.530 33.033 32.500 0.004 0.000 0.855 129 K HN 0.138 nan 8.250 nan 0.000 0.531 130 A N 1.152 123.907 122.820 -0.108 0.000 1.958 130 A HA -0.205 4.115 4.320 -0.000 0.000 0.221 130 A C 1.425 178.743 177.584 -0.443 0.000 1.178 130 A CA 1.510 53.377 52.037 -0.284 0.000 0.642 130 A CB -0.509 18.262 19.000 -0.382 0.000 0.816 130 A HN 0.346 nan 8.150 nan 0.000 0.453 131 H N -1.442 117.603 119.070 -0.040 0.000 2.594 131 H HA 0.509 5.065 4.556 0.000 0.000 0.279 131 H C 0.914 176.185 175.328 -0.095 0.000 1.042 131 H CA 0.275 56.280 56.048 -0.071 0.000 1.177 131 H CB -0.316 29.431 29.762 -0.024 0.000 1.524 131 H HN 0.550 nan 8.280 nan 0.000 0.537 132 A N 0.542 123.360 122.820 -0.002 0.000 2.272 132 A HA 0.422 4.742 4.320 -0.000 0.000 0.275 132 A C -0.798 176.743 177.584 -0.071 0.000 1.096 132 A CA -0.189 51.873 52.037 0.042 0.000 0.822 132 A CB 0.419 19.456 19.000 0.062 0.000 1.088 132 A HN 0.196 nan 8.150 nan 0.000 0.495 133 Y N -0.214 120.126 120.300 0.067 0.000 2.457 133 Y HA 0.383 4.933 4.550 0.000 0.000 0.333 133 Y C -1.490 174.452 175.900 0.070 0.000 1.119 133 Y CA -1.617 56.528 58.100 0.075 0.000 1.143 133 Y CB 1.499 40.007 38.460 0.078 0.000 1.230 133 Y HN 0.491 nan 8.280 nan 0.000 0.469 134 P HA -0.215 nan 4.420 nan 0.000 0.217 134 P C 0.577 177.963 177.300 0.142 0.000 1.151 134 P CA 2.147 65.338 63.100 0.152 0.000 0.849 134 P CB 0.079 31.872 31.700 0.154 0.000 0.787 135 D N -1.929 118.574 120.400 0.170 0.000 2.351 135 D HA -0.079 4.561 4.640 -0.000 0.000 0.216 135 D C 0.969 177.329 176.300 0.100 0.000 0.968 135 D CA 0.960 55.033 54.000 0.121 0.000 0.899 135 D CB -0.928 39.934 40.800 0.103 0.000 0.907 135 D HN 0.050 nan 8.370 nan 0.000 0.514 136 S N -0.780 114.992 115.700 0.120 0.000 2.568 136 S HA 0.285 4.755 4.470 -0.000 0.000 0.232 136 S C 0.249 174.894 174.600 0.074 0.000 0.975 136 S CA -0.507 57.750 58.200 0.095 0.000 0.949 136 S CB 0.192 63.462 63.200 0.117 0.000 0.829 136 S HN 0.200 nan 8.310 nan 0.000 0.479 137 L N 1.702 122.967 121.223 0.069 0.000 2.330 137 L HA 0.533 4.873 4.340 -0.000 0.000 0.271 137 L C 0.571 177.465 176.870 0.040 0.000 1.013 137 L CA -0.750 54.120 54.840 0.050 0.000 0.816 137 L CB 1.744 43.831 42.059 0.048 0.000 1.287 137 L HN 0.132 nan 8.230 nan 0.000 0.435 138 S N 0.211 115.929 115.700 0.029 0.000 2.624 138 S HA 0.206 4.676 4.470 -0.000 0.000 0.263 138 S C 1.194 175.804 174.600 0.016 0.000 1.287 138 S CA -0.131 58.081 58.200 0.021 0.000 0.990 138 S CB 1.312 64.521 63.200 0.015 0.000 0.950 138 S HN 0.803 nan 8.310 nan 0.000 0.561 139 G N 0.306 109.110 108.800 0.006 0.000 2.432 139 G HA2 0.018 3.978 3.960 -0.000 0.000 0.219 139 G HA3 0.018 3.978 3.960 -0.000 0.000 0.219 139 G C 1.255 176.152 174.900 -0.005 0.000 1.135 139 G CA 0.541 45.639 45.100 -0.004 0.000 0.767 139 G HN 0.966 nan 8.290 nan 0.000 0.550 140 G N 0.106 108.905 108.800 -0.003 0.000 2.403 140 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.216 140 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.216 140 G C 1.774 176.676 174.900 0.003 0.000 1.154 140 G CA 0.841 45.938 45.100 -0.004 0.000 0.784 140 G HN 0.523 nan 8.290 nan 0.000 0.538 141 Q N 0.147 119.953 119.800 0.010 0.000 2.172 141 Q HA 0.178 4.518 4.340 -0.000 0.000 0.200 141 Q C 2.920 178.930 176.000 0.017 0.000 0.964 141 Q CA 0.862 56.674 55.803 0.014 0.000 0.855 141 Q CB -0.129 28.620 28.738 0.018 0.000 0.918 141 Q HN 0.456 nan 8.270 nan 0.000 0.444 142 A N 0.924 123.755 122.820 0.018 0.000 1.898 142 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 142 A C 2.066 179.661 177.584 0.018 0.000 1.181 142 A CA 1.070 53.120 52.037 0.022 0.000 0.620 142 A CB -0.239 18.776 19.000 0.024 0.000 0.819 142 A HN 0.175 nan 8.150 nan 0.000 0.442 143 Q N -0.284 119.524 119.800 0.013 0.000 2.167 143 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 143 Q C 2.171 178.189 176.000 0.030 0.000 0.970 143 Q CA 1.192 57.006 55.803 0.019 0.000 0.855 143 Q CB -0.325 28.419 28.738 0.009 0.000 0.911 143 Q HN 0.687 nan 8.270 nan 0.000 0.438 144 R N -0.400 120.114 120.500 0.023 0.000 2.090 144 R HA -0.031 4.309 4.340 -0.000 0.000 0.228 144 R C 2.335 178.650 176.300 0.026 0.000 1.110 144 R CA 0.939 57.055 56.100 0.028 0.000 0.973 144 R CB -0.146 30.165 30.300 0.019 0.000 0.869 144 R HN 0.043 nan 8.270 nan 0.000 0.440 145 V N 1.058 120.983 119.914 0.018 0.000 2.427 145 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 145 V C 2.418 178.518 176.094 0.009 0.000 1.051 145 V CA 1.837 64.143 62.300 0.011 0.000 1.048 145 V CB -0.587 31.241 31.823 0.009 0.000 0.666 145 V HN 0.382 nan 8.190 nan 0.000 0.456 146 A N 0.095 122.923 122.820 0.014 0.000 1.908 146 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 146 A C 2.166 179.746 177.584 -0.007 0.000 1.181 146 A CA 2.032 54.073 52.037 0.006 0.000 0.627 146 A CB -0.519 18.492 19.000 0.019 0.000 0.818 146 A HN 0.527 nan 8.150 nan 0.000 0.445 147 I N -0.436 120.146 120.570 0.020 0.000 2.202 147 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 147 I C 2.969 179.089 176.117 0.005 0.000 1.091 147 I CA 1.039 62.357 61.300 0.030 0.000 1.368 147 I CB -0.394 37.673 38.000 0.112 0.000 1.058 147 I HN 0.348 nan 8.210 nan 0.000 0.410 148 A N 0.732 123.558 122.820 0.010 0.000 1.933 148 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 148 A C 2.466 180.038 177.584 -0.019 0.000 1.175 148 A CA 1.622 53.660 52.037 0.001 0.000 0.628 148 A CB -0.644 18.358 19.000 0.004 0.000 0.814 148 A HN 0.352 nan 8.150 nan 0.000 0.444 149 R N -0.356 120.131 120.500 -0.022 0.000 2.073 149 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 149 R C 2.308 178.575 176.300 -0.056 0.000 1.134 149 R CA 1.454 57.536 56.100 -0.031 0.000 0.952 149 R CB -0.421 29.869 30.300 -0.017 0.000 0.850 149 R HN 0.423 nan 8.270 nan 0.000 0.433 150 A N 1.106 123.883 122.820 -0.071 0.000 1.933 150 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 150 A C 2.202 179.724 177.584 -0.104 0.000 1.175 150 A CA 1.094 53.067 52.037 -0.108 0.000 0.628 150 A CB -0.453 18.442 19.000 -0.174 0.000 0.814 150 A HN 0.355 nan 8.150 nan 0.000 0.444 151 L N -0.852 120.326 121.223 -0.076 0.000 2.217 151 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 151 L C 2.934 179.758 176.870 -0.076 0.000 1.107 151 L CA 0.647 55.452 54.840 -0.058 0.000 0.783 151 L CB -0.466 41.583 42.059 -0.017 0.000 0.919 151 L HN 0.434 nan 8.230 nan 0.000 0.442 152 A N -0.324 122.440 122.820 -0.092 0.000 2.076 152 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 152 A C 2.153 179.573 177.584 -0.272 0.000 1.160 152 A CA 1.373 53.325 52.037 -0.143 0.000 0.653 152 A CB -0.312 18.613 19.000 -0.125 0.000 0.801 152 A HN 0.308 nan 8.150 nan 0.000 0.455 153 M N -0.530 118.933 119.600 -0.230 0.000 2.618 153 M HA 0.043 4.523 4.480 -0.000 0.000 0.240 153 M C -0.027 176.150 176.300 -0.205 0.000 1.123 153 M CA 0.405 55.540 55.300 -0.274 0.000 1.060 153 M CB -1.113 31.377 32.600 -0.183 0.000 1.535 153 M HN 0.541 nan 8.290 nan 0.000 0.507 154 E N 0.668 120.787 120.200 -0.135 0.000 2.252 154 E HA -0.157 4.193 4.350 -0.000 0.000 0.218 154 E C -2.137 174.443 176.600 -0.034 0.000 1.253 154 E CA -0.124 56.249 56.400 -0.045 0.000 0.705 154 E CB -1.554 28.157 29.700 0.019 0.000 1.172 154 E HN 0.378 nan 8.360 nan 0.000 0.369 155 P HA 0.044 nan 4.420 nan 0.000 0.274 155 P C 0.114 177.401 177.300 -0.022 0.000 1.237 155 P CA -0.111 62.962 63.100 -0.045 0.000 0.793 155 P CB 0.859 32.516 31.700 -0.072 0.000 0.977 156 K N 0.488 120.877 120.400 -0.018 0.000 2.361 156 K HA 0.264 4.584 4.320 -0.000 0.000 0.194 156 K C 0.542 177.139 176.600 -0.006 0.000 1.032 156 K CA 0.449 56.734 56.287 -0.004 0.000 1.048 156 K CB 0.140 32.640 32.500 -0.000 0.000 0.842 156 K HN 0.446 nan 8.250 nan 0.000 0.526 157 I N 0.996 121.551 120.570 -0.025 0.000 2.686 157 I HA 0.288 4.458 4.170 -0.000 0.000 0.295 157 I C -0.905 175.171 176.117 -0.069 0.000 1.114 157 I CA -0.838 60.445 61.300 -0.029 0.000 1.038 157 I CB 2.164 40.140 38.000 -0.040 0.000 1.238 157 I HN -0.151 nan 8.210 nan 0.000 0.420 158 M N 6.369 125.934 119.600 -0.058 0.000 2.190 158 M HA 0.513 4.993 4.480 -0.000 0.000 0.312 158 M C -1.008 175.156 176.300 -0.227 0.000 0.990 158 M CA -0.423 54.762 55.300 -0.191 0.000 0.927 158 M CB 1.851 34.373 32.600 -0.129 0.000 1.571 158 M HN 0.377 nan 8.290 nan 0.000 0.427 159 L N 3.704 124.689 121.223 -0.397 0.000 2.309 159 L HA 0.612 4.951 4.340 -0.000 0.000 0.282 159 L C -1.159 175.397 176.870 -0.524 0.000 1.036 159 L CA -0.398 54.259 54.840 -0.305 0.000 0.806 159 L CB 1.088 42.976 42.059 -0.285 0.000 1.220 159 L HN 0.502 nan 8.230 nan 0.000 0.429 160 F N 0.829 120.696 119.950 -0.137 0.000 2.539 160 F HA 0.241 4.767 4.527 -0.000 0.000 0.328 160 F C -0.213 175.519 175.800 -0.115 0.000 1.148 160 F CA -0.809 57.107 58.000 -0.140 0.000 0.940 160 F CB 1.696 40.646 39.000 -0.083 0.000 1.194 160 F HN 0.335 nan 8.300 nan 0.000 0.438 161 D N 4.313 124.715 120.400 0.002 0.000 2.473 161 D HA 0.156 4.796 4.640 -0.000 0.000 0.226 161 D C -0.050 176.300 176.300 0.083 0.000 1.089 161 D CA 0.016 54.038 54.000 0.037 0.000 0.883 161 D CB 0.384 41.187 40.800 0.006 0.000 1.029 161 D HN 0.474 nan 8.370 nan 0.000 0.517 162 E N 2.893 123.153 120.200 0.100 0.000 2.228 162 E HA -0.179 4.171 4.350 -0.000 0.000 0.213 162 E C -1.561 175.074 176.600 0.059 0.000 1.282 162 E CA 0.336 56.793 56.400 0.095 0.000 0.707 162 E CB -0.755 29.014 29.700 0.115 0.000 1.150 162 E HN 0.576 nan 8.360 nan 0.000 0.362 163 P HA -0.206 nan 4.420 nan 0.000 0.218 163 P C 1.123 178.418 177.300 -0.007 0.000 1.146 163 P CA 2.201 65.332 63.100 0.052 0.000 0.813 163 P CB 0.059 31.825 31.700 0.110 0.000 0.778 164 T N -6.187 108.342 114.554 -0.042 0.000 3.044 164 T HA 0.229 4.579 4.350 -0.000 0.000 0.260 164 T C 1.719 176.398 174.700 -0.036 0.000 1.019 164 T CA 0.015 62.083 62.100 -0.053 0.000 0.921 164 T CB -0.745 68.067 68.868 -0.092 0.000 1.053 164 T HN -0.108 nan 8.240 nan 0.000 0.533 165 S N 1.793 117.482 115.700 -0.017 0.000 2.419 165 S HA 0.081 4.551 4.470 -0.000 0.000 0.235 165 S C 2.137 176.710 174.600 -0.045 0.000 1.019 165 S CA 1.049 59.235 58.200 -0.024 0.000 0.982 165 S CB -0.428 62.770 63.200 -0.003 0.000 0.789 165 S HN 0.803 nan 8.310 nan 0.000 0.490 166 A N 0.276 123.065 122.820 -0.051 0.000 2.275 166 A HA 0.405 4.725 4.320 -0.000 0.000 0.212 166 A C 0.546 178.095 177.584 -0.059 0.000 1.201 166 A CA -0.046 51.950 52.037 -0.069 0.000 0.843 166 A CB -0.069 18.868 19.000 -0.105 0.000 0.873 166 A HN 0.366 nan 8.150 nan 0.000 0.492 167 L N 0.015 121.209 121.223 -0.047 0.000 2.343 167 L HA 0.309 4.649 4.340 -0.000 0.000 0.275 167 L C -0.176 176.675 176.870 -0.031 0.000 1.056 167 L CA -0.996 53.821 54.840 -0.038 0.000 0.804 167 L CB 0.830 42.868 42.059 -0.035 0.000 1.203 167 L HN 0.117 nan 8.230 nan 0.000 0.440 168 D N 2.211 122.596 120.400 -0.025 0.000 2.423 168 D HA 0.042 4.682 4.640 -0.000 0.000 0.238 168 D C -1.579 174.711 176.300 -0.017 0.000 1.142 168 D CA -1.057 52.931 54.000 -0.019 0.000 0.884 168 D CB 1.826 42.617 40.800 -0.014 0.000 1.199 168 D HN 0.272 nan 8.370 nan 0.000 0.438 169 P HA -0.155 nan 4.420 nan 0.000 0.217 169 P C 0.621 177.917 177.300 -0.007 0.000 1.148 169 P CA 1.280 64.374 63.100 -0.010 0.000 0.828 169 P CB 0.345 32.041 31.700 -0.006 0.000 0.783 170 E N -1.389 118.808 120.200 -0.006 0.000 2.268 170 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 170 E C 1.686 178.283 176.600 -0.004 0.000 0.995 170 E CA 1.037 57.435 56.400 -0.003 0.000 0.836 170 E CB -0.751 28.948 29.700 -0.001 0.000 0.763 170 E HN 0.351 nan 8.360 nan 0.000 0.491 171 M N -0.321 119.274 119.600 -0.009 0.000 2.428 171 M HA 0.107 4.587 4.480 -0.000 0.000 0.239 171 M C 1.246 177.534 176.300 -0.019 0.000 1.121 171 M CA 0.219 55.512 55.300 -0.011 0.000 1.019 171 M CB 0.614 33.206 32.600 -0.012 0.000 1.485 171 M HN -0.016 nan 8.290 nan 0.000 0.484 172 V N 0.355 120.256 119.914 -0.022 0.000 2.407 172 V HA -0.051 4.069 4.120 -0.000 0.000 0.245 172 V C 2.620 178.689 176.094 -0.041 0.000 1.041 172 V CA 2.072 64.350 62.300 -0.038 0.000 1.040 172 V CB -1.238 30.565 31.823 -0.033 0.000 0.671 172 V HN 0.567 nan 8.190 nan 0.000 0.455 173 G N 1.175 109.965 108.800 -0.017 0.000 2.446 173 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 173 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 173 G C 1.417 176.312 174.900 -0.008 0.000 1.168 173 G CA 1.150 46.248 45.100 -0.004 0.000 0.771 173 G HN 0.720 nan 8.290 nan 0.000 0.551 174 E N 0.243 120.438 120.200 -0.009 0.000 2.153 174 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 174 E C 2.366 178.956 176.600 -0.016 0.000 0.988 174 E CA 1.343 57.741 56.400 -0.004 0.000 0.811 174 E CB -0.410 29.290 29.700 -0.000 0.000 0.746 174 E HN 0.327 nan 8.360 nan 0.000 0.466 175 V N 1.700 121.590 119.914 -0.040 0.000 2.379 175 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 175 V C 2.489 178.509 176.094 -0.123 0.000 1.044 175 V CA 1.222 63.483 62.300 -0.065 0.000 1.036 175 V CB -0.460 31.317 31.823 -0.078 0.000 0.664 175 V HN 0.261 nan 8.190 nan 0.000 0.453 176 L N 0.135 121.264 121.223 -0.157 0.000 2.083 176 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 176 L C 2.741 179.608 176.870 -0.005 0.000 1.083 176 L CA 1.779 56.483 54.840 -0.226 0.000 0.752 176 L CB -0.685 41.280 42.059 -0.156 0.000 0.899 176 L HN 0.427 nan 8.230 nan 0.000 0.433 177 S N -0.199 115.514 115.700 0.021 0.000 2.370 177 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 177 S C 1.960 176.591 174.600 0.051 0.000 1.033 177 S CA 1.494 59.726 58.200 0.054 0.000 1.011 177 S CB -0.144 63.077 63.200 0.034 0.000 0.852 177 S HN 0.192 nan 8.310 nan 0.000 0.457 178 V N 1.918 121.846 119.914 0.024 0.000 2.358 178 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 178 V C 2.473 178.594 176.094 0.045 0.000 1.047 178 V CA 2.119 64.439 62.300 0.034 0.000 1.035 178 V CB -0.628 31.213 31.823 0.030 0.000 0.658 178 V HN 0.530 nan 8.190 nan 0.000 0.452 179 M N -0.308 119.290 119.600 -0.003 0.000 2.213 179 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 179 M C 2.277 178.666 176.300 0.147 0.000 1.062 179 M CA 1.816 57.102 55.300 -0.022 0.000 1.105 179 M CB -0.467 31.933 32.600 -0.334 0.000 1.385 179 M HN 0.247 nan 8.290 nan 0.000 0.417 180 K N 0.361 120.894 120.400 0.222 0.000 2.057 180 K HA -0.242 4.078 4.320 -0.000 0.000 0.206 180 K C 2.124 178.775 176.600 0.085 0.000 1.050 180 K CA 1.549 57.940 56.287 0.174 0.000 0.935 180 K CB -0.029 32.569 32.500 0.164 0.000 0.715 180 K HN 0.093 nan 8.250 nan 0.000 0.439 181 Q N 1.014 120.860 119.800 0.076 0.000 2.124 181 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 181 Q C 1.910 177.947 176.000 0.060 0.000 0.977 181 Q CA 1.336 57.173 55.803 0.056 0.000 0.850 181 Q CB -0.371 28.398 28.738 0.051 0.000 0.901 181 Q HN 0.369 nan 8.270 nan 0.000 0.429 182 L N 0.066 121.336 121.223 0.079 0.000 2.093 182 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 182 L C 2.068 178.987 176.870 0.082 0.000 1.085 182 L CA 2.074 56.968 54.840 0.091 0.000 0.755 182 L CB -1.116 41.025 42.059 0.137 0.000 0.904 182 L HN 0.264 nan 8.230 nan 0.000 0.435 183 A N -0.596 122.269 122.820 0.076 0.000 1.930 183 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 183 A C 1.996 179.596 177.584 0.027 0.000 1.175 183 A CA 1.686 53.752 52.037 0.049 0.000 0.627 183 A CB -0.678 18.333 19.000 0.018 0.000 0.815 183 A HN 0.576 nan 8.150 nan 0.000 0.443 184 N N 0.326 119.041 118.700 0.025 0.000 2.381 184 N HA -0.095 4.645 4.740 -0.000 0.000 0.182 184 N C 1.146 176.669 175.510 0.022 0.000 1.025 184 N CA 1.137 54.197 53.050 0.016 0.000 0.888 184 N CB -0.277 38.220 38.487 0.016 0.000 0.965 184 N HN 0.675 nan 8.380 nan 0.000 0.438 185 E N -0.382 119.837 120.200 0.032 0.000 2.489 185 E HA 0.141 4.491 4.350 -0.000 0.000 0.193 185 E C 0.610 177.228 176.600 0.031 0.000 1.057 185 E CA 0.176 56.596 56.400 0.032 0.000 0.866 185 E CB 0.173 29.896 29.700 0.039 0.000 0.916 185 E HN 0.337 nan 8.360 nan 0.000 0.500 186 G N 2.089 110.907 108.800 0.031 0.000 2.131 186 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.223 186 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.223 186 G C 0.075 174.997 174.900 0.036 0.000 0.990 186 G CA 0.246 45.363 45.100 0.028 0.000 0.671 186 G HN 0.162 nan 8.290 nan 0.000 0.521 187 M N 2.274 121.904 119.600 0.050 0.000 2.217 187 M HA 0.565 5.045 4.480 -0.000 0.000 0.354 187 M C 0.782 177.121 176.300 0.065 0.000 1.225 187 M CA 0.199 55.535 55.300 0.060 0.000 1.137 187 M CB 0.501 33.152 32.600 0.085 0.000 1.576 187 M HN 0.113 nan 8.290 nan 0.000 0.461 188 T N 7.734 122.320 114.554 0.053 0.000 2.779 188 T HA 0.465 4.815 4.350 -0.000 0.000 0.296 188 T C -0.255 174.493 174.700 0.081 0.000 0.938 188 T CA 0.061 62.193 62.100 0.053 0.000 1.119 188 T CB -0.211 68.677 68.868 0.033 0.000 0.891 188 T HN 0.665 nan 8.240 nan 0.000 0.526 189 M N 2.966 122.630 119.600 0.107 0.000 2.457 189 M HA 0.513 4.993 4.480 -0.000 0.000 0.300 189 M C -1.130 175.265 176.300 0.158 0.000 1.141 189 M CA -0.974 54.432 55.300 0.177 0.000 0.901 189 M CB 2.673 35.419 32.600 0.245 0.000 1.687 189 M HN 0.195 nan 8.290 nan 0.000 0.449 190 V N 3.474 123.495 119.914 0.178 0.000 2.376 190 V HA 0.475 4.595 4.120 -0.000 0.000 0.287 190 V C -0.807 175.417 176.094 0.216 0.000 1.015 190 V CA -0.712 61.677 62.300 0.147 0.000 0.834 190 V CB 1.695 33.555 31.823 0.061 0.000 1.001 190 V HN 0.642 nan 8.190 nan 0.000 0.428 191 V N 5.650 125.688 119.914 0.207 0.000 2.350 191 V HA 0.385 4.505 4.120 -0.000 0.000 0.285 191 V C -0.029 176.158 176.094 0.156 0.000 1.014 191 V CA -0.688 61.734 62.300 0.202 0.000 0.831 191 V CB 1.875 33.790 31.823 0.154 0.000 1.000 191 V HN 0.567 nan 8.190 nan 0.000 0.433 192 V N 4.818 124.815 119.914 0.138 0.000 2.389 192 V HA 0.585 4.705 4.120 -0.000 0.000 0.264 192 V C 0.394 176.548 176.094 0.099 0.000 1.049 192 V CA 0.457 62.822 62.300 0.109 0.000 0.932 192 V CB 1.063 32.949 31.823 0.104 0.000 1.011 192 V HN 1.008 nan 8.190 nan 0.000 0.475 193 T N 2.626 117.228 114.554 0.080 0.000 2.792 193 T HA 0.383 4.733 4.350 -0.000 0.000 0.303 193 T C 0.119 174.833 174.700 0.024 0.000 1.310 193 T CA -0.479 61.676 62.100 0.091 0.000 1.007 193 T CB 1.682 70.588 68.868 0.063 0.000 1.335 193 T HN 0.697 nan 8.240 nan 0.000 0.504 194 H N 0.488 119.603 119.070 0.075 0.000 2.652 194 H HA 0.240 4.796 4.556 0.000 0.000 0.274 194 H C -0.098 175.259 175.328 0.048 0.000 1.021 194 H CA -0.129 55.960 56.048 0.067 0.000 1.187 194 H CB 0.790 30.576 29.762 0.040 0.000 1.505 194 H HN 0.412 nan 8.280 nan 0.000 0.530 195 E N 2.004 122.295 120.200 0.151 0.000 1.791 195 E HA 0.015 4.365 4.350 -0.000 0.000 0.263 195 E C 1.152 177.878 176.600 0.211 0.000 1.213 195 E CA -0.139 56.348 56.400 0.145 0.000 0.991 195 E CB 0.507 30.264 29.700 0.094 0.000 1.068 195 E HN 0.312 nan 8.360 nan 0.000 0.417 196 M N 0.260 119.939 119.600 0.132 0.000 2.159 196 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 196 M C 1.929 178.359 176.300 0.217 0.000 1.063 196 M CA 1.107 56.472 55.300 0.110 0.000 1.110 196 M CB -1.095 31.446 32.600 -0.097 0.000 1.374 196 M HN 0.419 nan 8.290 nan 0.000 0.411 197 G N -0.410 108.500 108.800 0.184 0.000 2.418 197 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 197 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 197 G C 1.465 176.477 174.900 0.187 0.000 1.158 197 G CA 0.418 45.617 45.100 0.165 0.000 0.771 197 G HN 0.414 nan 8.290 nan 0.000 0.545 198 F N 2.499 122.498 119.950 0.082 0.000 2.134 198 F HA 0.040 4.566 4.527 -0.001 0.000 0.299 198 F C 2.735 178.587 175.800 0.086 0.000 1.097 198 F CA 1.380 59.414 58.000 0.056 0.000 1.264 198 F CB -0.285 38.728 39.000 0.023 0.000 1.001 198 F HN 0.223 nan 8.300 nan 0.000 0.479 199 A N 0.935 123.858 122.820 0.171 0.000 1.902 199 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 199 A C 2.319 179.932 177.584 0.048 0.000 1.181 199 A CA 1.789 53.897 52.037 0.119 0.000 0.623 199 A CB -0.730 18.525 19.000 0.425 0.000 0.818 199 A HN 0.502 nan 8.150 nan 0.000 0.443 200 R N -0.672 119.941 120.500 0.189 0.000 2.096 200 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 200 R C 2.266 178.553 176.300 -0.022 0.000 1.127 200 R CA 1.502 57.675 56.100 0.120 0.000 0.968 200 R CB -0.258 30.162 30.300 0.201 0.000 0.861 200 R HN 0.806 nan 8.270 nan 0.000 0.440 201 E N 0.473 120.624 120.200 -0.082 0.000 2.086 201 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 201 E C 1.538 178.010 176.600 -0.213 0.000 0.975 201 E CA 0.831 57.156 56.400 -0.125 0.000 0.813 201 E CB 0.430 30.069 29.700 -0.102 0.000 0.768 201 E HN 0.095 nan 8.360 nan 0.000 0.457 202 V N 0.302 119.968 119.914 -0.413 0.000 3.263 202 V HA 0.207 4.327 4.120 -0.000 0.000 0.248 202 V C 1.213 177.118 176.094 -0.315 0.000 1.145 202 V CA 0.566 62.595 62.300 -0.453 0.000 1.107 202 V CB 0.628 31.917 31.823 -0.889 0.000 0.797 202 V HN 0.268 nan 8.190 nan 0.000 0.467 203 G N -0.065 108.566 108.800 -0.281 0.000 2.432 203 G HA2 0.221 4.181 3.960 -0.000 0.000 0.257 203 G HA3 0.221 4.181 3.960 -0.000 0.000 0.257 203 G C 0.138 174.977 174.900 -0.102 0.000 1.238 203 G CA -0.131 44.883 45.100 -0.144 0.000 0.838 203 G HN 0.196 nan 8.290 nan 0.000 0.547 204 D N 0.484 120.845 120.400 -0.064 0.000 2.262 204 D HA 0.045 4.685 4.640 -0.000 0.000 0.212 204 D C 0.855 177.123 176.300 -0.053 0.000 0.964 204 D CA 0.852 54.822 54.000 -0.050 0.000 0.875 204 D CB 0.521 41.306 40.800 -0.025 0.000 0.996 204 D HN 0.233 nan 8.370 nan 0.000 0.497 205 R N 0.086 120.561 120.500 -0.042 0.000 2.774 205 R HA 0.586 4.926 4.340 -0.000 0.000 0.272 205 R C -0.898 175.376 176.300 -0.044 0.000 1.000 205 R CA -0.799 55.275 56.100 -0.044 0.000 0.906 205 R CB 2.153 32.448 30.300 -0.009 0.000 1.227 205 R HN -0.214 nan 8.270 nan 0.000 0.468 206 V N 2.684 122.559 119.914 -0.066 0.000 2.604 206 V HA 0.524 4.644 4.120 -0.000 0.000 0.305 206 V C -0.365 175.741 176.094 0.020 0.000 1.043 206 V CA -0.835 61.444 62.300 -0.036 0.000 0.888 206 V CB 2.286 34.016 31.823 -0.155 0.000 0.995 206 V HN 0.445 nan 8.190 nan 0.000 0.429 207 L N 4.781 126.036 121.223 0.054 0.000 2.319 207 L HA 0.518 4.858 4.340 -0.000 0.000 0.281 207 L C -0.965 175.950 176.870 0.075 0.000 1.005 207 L CA -0.374 54.487 54.840 0.036 0.000 0.828 207 L CB 1.552 43.599 42.059 -0.020 0.000 1.227 207 L HN 0.584 nan 8.230 nan 0.000 0.415 208 F N 5.247 125.167 119.950 -0.050 0.000 2.391 208 F HA 0.538 5.065 4.527 0.000 0.000 0.359 208 F C -0.294 175.430 175.800 -0.127 0.000 1.122 208 F CA -0.648 57.307 58.000 -0.074 0.000 1.120 208 F CB 0.802 39.794 39.000 -0.013 0.000 1.142 208 F HN 0.357 nan 8.300 nan 0.000 0.483 209 M N 5.755 124.861 119.600 -0.823 0.000 2.336 209 M HA 0.299 4.778 4.480 -0.000 0.000 0.342 209 M C -1.324 174.394 176.300 -0.971 0.000 1.128 209 M CA -0.572 54.287 55.300 -0.735 0.000 1.016 209 M CB 1.725 34.067 32.600 -0.429 0.000 1.665 209 M HN 0.468 nan 8.290 nan 0.000 0.445 210 D N 1.678 121.674 120.400 -0.673 0.000 2.763 210 D HA 0.328 4.968 4.640 -0.000 0.000 0.235 210 D C 0.306 176.505 176.300 -0.169 0.000 1.334 210 D CA 0.300 54.031 54.000 -0.449 0.000 0.950 210 D CB 1.663 42.218 40.800 -0.408 0.000 1.433 210 D HN 0.895 nan 8.370 nan 0.000 0.580 211 G N 2.541 111.264 108.800 -0.128 0.000 2.323 211 G HA2 -0.014 3.945 3.960 -0.000 0.000 0.292 211 G HA3 -0.014 3.945 3.960 -0.000 0.000 0.292 211 G C 1.070 175.875 174.900 -0.159 0.000 1.040 211 G CA 0.904 45.962 45.100 -0.069 0.000 0.942 211 G HN 1.558 nan 8.290 nan 0.000 0.506 212 G N -2.700 105.963 108.800 -0.228 0.000 2.179 212 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.260 212 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.260 212 G C 0.178 174.781 174.900 -0.495 0.000 0.977 212 G CA 0.893 45.776 45.100 -0.362 0.000 0.641 212 G HN 1.412 nan 8.290 nan 0.000 0.533 213 Y N -0.517 119.652 120.300 -0.218 0.000 2.524 213 Y HA 0.672 5.222 4.550 -0.001 0.000 0.344 213 Y C 0.497 176.217 175.900 -0.300 0.000 1.012 213 Y CA -1.567 56.393 58.100 -0.232 0.000 1.068 213 Y CB 1.327 39.673 38.460 -0.190 0.000 1.249 213 Y HN -0.007 nan 8.280 nan 0.000 0.468 214 I N 4.160 124.670 120.570 -0.099 0.000 2.281 214 I HA 0.041 4.211 4.170 -0.000 0.000 0.293 214 I C 0.496 176.527 176.117 -0.144 0.000 1.085 214 I CA 0.069 61.257 61.300 -0.186 0.000 1.257 214 I CB 0.432 38.320 38.000 -0.187 0.000 1.430 214 I HN 0.730 nan 8.210 nan 0.000 0.489 215 I N 4.686 125.156 120.570 -0.167 0.000 2.406 215 I HA -0.017 4.153 4.170 -0.000 0.000 0.249 215 I C 1.103 177.142 176.117 -0.130 0.000 1.122 215 I CA 1.057 62.278 61.300 -0.132 0.000 1.431 215 I CB -0.009 38.003 38.000 0.021 0.000 1.087 215 I HN 0.577 nan 8.210 nan 0.000 0.424 216 E N -0.188 120.080 120.200 0.114 0.000 2.390 216 E HA 0.363 4.713 4.350 -0.000 0.000 0.277 216 E C -1.013 175.668 176.600 0.134 0.000 0.939 216 E CA -0.661 55.836 56.400 0.163 0.000 0.769 216 E CB 1.811 31.700 29.700 0.314 0.000 1.251 216 E HN -0.011 nan 8.360 nan 0.000 0.450 217 E N 1.888 122.145 120.200 0.094 0.000 2.331 217 E HA 0.669 5.019 4.350 -0.000 0.000 0.275 217 E C -1.259 175.361 176.600 0.033 0.000 0.895 217 E CA -0.624 55.805 56.400 0.048 0.000 0.753 217 E CB 1.937 31.646 29.700 0.014 0.000 1.216 217 E HN 0.701 nan 8.360 nan 0.000 0.434 218 G N 2.516 111.314 108.800 -0.003 0.000 2.322 218 G HA2 0.122 4.082 3.960 -0.000 0.000 0.295 218 G HA3 0.122 4.082 3.960 -0.000 0.000 0.295 218 G C -1.375 173.477 174.900 -0.081 0.000 1.369 218 G CA -0.942 44.140 45.100 -0.029 0.000 0.821 218 G HN 0.422 nan 8.290 nan 0.000 0.536 219 K N 0.784 121.134 120.400 -0.083 0.000 2.448 219 K HA 0.226 4.546 4.320 -0.000 0.000 0.278 219 K C -1.370 175.103 176.600 -0.212 0.000 1.009 219 K CA -1.147 55.072 56.287 -0.114 0.000 0.995 219 K CB 1.205 33.658 32.500 -0.078 0.000 0.917 219 K HN 0.054 nan 8.250 nan 0.000 0.481 220 P HA -0.266 nan 4.420 nan 0.000 0.217 220 P C 0.763 177.778 177.300 -0.474 0.000 1.162 220 P CA 1.275 64.012 63.100 -0.604 0.000 0.901 220 P CB 0.188 31.659 31.700 -0.382 0.000 0.793 221 E N -0.563 119.537 120.200 -0.166 0.000 2.085 221 E HA -0.218 4.131 4.350 -0.000 0.000 0.194 221 E C 1.507 178.094 176.600 -0.021 0.000 0.994 221 E CA 1.448 57.829 56.400 -0.030 0.000 0.801 221 E CB -0.447 29.243 29.700 -0.018 0.000 0.743 221 E HN 0.217 nan 8.360 nan 0.000 0.453 222 D N 0.656 121.019 120.400 -0.062 0.000 2.084 222 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 222 D C 2.118 178.410 176.300 -0.012 0.000 0.985 222 D CA 0.603 54.583 54.000 -0.033 0.000 0.826 222 D CB -0.477 40.299 40.800 -0.039 0.000 0.978 222 D HN 0.202 nan 8.370 nan 0.000 0.456 223 L N -0.262 120.924 121.223 -0.063 0.000 2.141 223 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 223 L C 2.074 179.049 176.870 0.174 0.000 1.094 223 L CA 0.947 55.787 54.840 0.000 0.000 0.763 223 L CB -0.035 41.985 42.059 -0.065 0.000 0.908 223 L HN -0.140 nan 8.230 nan 0.000 0.437 224 F N 0.304 120.310 119.950 0.094 0.000 2.098 224 F HA -0.134 4.393 4.527 0.001 0.000 0.294 224 F C 2.413 178.269 175.800 0.094 0.000 1.107 224 F CA 0.972 59.076 58.000 0.173 0.000 1.234 224 F CB -0.948 38.171 39.000 0.198 0.000 1.002 224 F HN 0.160 nan 8.300 nan 0.000 0.472 225 D N -0.155 120.379 120.400 0.223 0.000 2.213 225 D HA -0.033 4.607 4.640 -0.000 0.000 0.205 225 D C 0.983 177.315 176.300 0.053 0.000 0.961 225 D CA 0.698 54.746 54.000 0.079 0.000 0.853 225 D CB -0.054 40.763 40.800 0.029 0.000 0.967 225 D HN 0.322 nan 8.370 nan 0.000 0.496 226 R N 0.921 121.452 120.500 0.052 0.000 2.738 226 R HA 0.313 4.653 4.340 -0.000 0.000 0.280 226 R C -2.913 173.399 176.300 0.019 0.000 1.456 226 R CA -1.324 54.790 56.100 0.023 0.000 1.612 226 R CB 0.571 30.873 30.300 0.003 0.000 1.286 226 R HN -0.112 nan 8.270 nan 0.000 0.660 227 P HA 0.005 nan 4.420 nan 0.000 0.268 227 P C -0.351 176.938 177.300 -0.018 0.000 1.204 227 P CA 0.043 63.155 63.100 0.021 0.000 0.768 227 P CB 1.551 33.263 31.700 0.021 0.000 0.842 228 Q N 1.267 121.036 119.800 -0.051 0.000 2.297 228 Q HA 0.026 4.366 4.340 -0.000 0.000 0.203 228 Q C 0.692 176.539 176.000 -0.255 0.000 0.931 228 Q CA 1.162 56.862 55.803 -0.171 0.000 0.885 228 Q CB -0.001 28.582 28.738 -0.259 0.000 0.991 228 Q HN 0.585 nan 8.270 nan 0.000 0.498 229 H N -0.034 119.038 119.070 0.003 0.000 2.488 229 H HA 0.120 4.676 4.556 -0.000 0.000 0.347 229 H C 0.597 175.929 175.328 0.006 0.000 1.174 229 H CA -0.263 55.793 56.048 0.014 0.000 1.307 229 H CB 1.395 31.185 29.762 0.046 0.000 1.517 229 H HN 0.143 nan 8.280 nan 0.000 0.554 230 E N 1.768 122.053 120.200 0.141 0.000 2.072 230 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 230 E C 1.975 178.633 176.600 0.098 0.000 0.985 230 E CA 0.701 57.154 56.400 0.087 0.000 0.801 230 E CB -0.021 29.723 29.700 0.073 0.000 0.750 230 E HN 0.540 nan 8.360 nan 0.000 0.452 231 R N 0.293 120.885 120.500 0.153 0.000 2.127 231 R HA -0.072 4.268 4.340 -0.000 0.000 0.238 231 R C 2.371 178.751 176.300 0.134 0.000 1.134 231 R CA 1.637 57.867 56.100 0.217 0.000 0.975 231 R CB -0.392 30.096 30.300 0.312 0.000 0.865 231 R HN 0.141 nan 8.270 nan 0.000 0.447 232 T N 1.069 115.573 114.554 -0.083 0.000 2.737 232 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 232 T C 1.612 176.143 174.700 -0.283 0.000 1.038 232 T CA 1.243 62.931 62.100 -0.686 0.000 1.144 232 T CB -0.046 68.562 68.868 -0.433 0.000 0.866 232 T HN 0.282 nan 8.240 nan 0.000 0.434 233 K N 1.418 121.768 120.400 -0.085 0.000 2.063 233 K HA -0.011 4.309 4.320 -0.000 0.000 0.208 233 K C 2.682 179.277 176.600 -0.007 0.000 1.048 233 K CA 1.263 57.535 56.287 -0.025 0.000 0.928 233 K CB -0.342 32.160 32.500 0.005 0.000 0.713 233 K HN 0.292 nan 8.250 nan 0.000 0.442 234 A N 1.104 123.943 122.820 0.031 0.000 1.902 234 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 234 A C 2.037 179.667 177.584 0.077 0.000 1.181 234 A CA 1.250 53.326 52.037 0.064 0.000 0.623 234 A CB -0.726 18.339 19.000 0.109 0.000 0.818 234 A HN 0.385 nan 8.150 nan 0.000 0.443 235 F N 0.481 120.413 119.950 -0.029 0.000 2.146 235 F HA -0.100 4.427 4.527 0.001 0.000 0.298 235 F C 1.861 177.609 175.800 -0.086 0.000 1.096 235 F CA 1.604 59.602 58.000 -0.002 0.000 1.275 235 F CB -0.112 38.950 39.000 0.103 0.000 1.008 235 F HN 0.127 nan 8.300 nan 0.000 0.480 236 L N 0.152 121.233 121.223 -0.237 0.000 2.201 236 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 236 L C 2.545 179.275 176.870 -0.234 0.000 1.105 236 L CA 1.247 55.896 54.840 -0.319 0.000 0.775 236 L CB -0.915 41.112 42.059 -0.052 0.000 0.913 236 L HN 0.305 nan 8.230 nan 0.000 0.440 237 S N -0.902 114.717 115.700 -0.134 0.000 2.555 237 S HA -0.109 4.361 4.470 -0.000 0.000 0.230 237 S C 1.677 176.205 174.600 -0.120 0.000 0.978 237 S CA 0.621 58.778 58.200 -0.073 0.000 0.934 237 S CB -0.066 63.115 63.200 -0.031 0.000 0.766 237 S HN 0.367 nan 8.310 nan 0.000 0.533 238 K N -0.119 120.137 120.400 -0.239 0.000 2.360 238 K HA 0.386 4.706 4.320 -0.000 0.000 0.196 238 K C 1.262 177.666 176.600 -0.327 0.000 1.049 238 K CA 0.185 56.328 56.287 -0.240 0.000 1.049 238 K CB 0.622 32.984 32.500 -0.229 0.000 0.881 238 K HN 0.217 nan 8.250 nan 0.000 0.542 239 V N 0.030 119.645 119.914 -0.499 0.000 3.085 239 V HA 0.216 4.336 4.120 -0.000 0.000 0.245 239 V C 0.500 176.331 176.094 -0.439 0.000 1.114 239 V CA 0.654 62.598 62.300 -0.594 0.000 1.108 239 V CB 0.090 31.311 31.823 -1.004 0.000 0.798 239 V HN 0.037 nan 8.190 nan 0.000 0.471 240 F N 0.000 119.836 119.950 -0.189 0.000 2.286 240 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 240 F CA 0.000 57.916 58.000 -0.140 0.000 1.383 240 F CB 0.000 38.915 39.000 -0.142 0.000 1.145 240 F HN 0.000 nan 8.300 nan 0.000 0.574