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_D 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 0.000 176.836 176.870 -0.057 0.000 1.165 -1 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 -1 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 0 Q N 0.480 120.241 119.800 -0.065 0.000 2.263 0 Q HA 0.428 4.768 4.340 -0.001 0.000 0.266 0 Q C 0.201 176.176 176.000 -0.041 0.000 1.002 0 Q CA -0.289 55.469 55.803 -0.075 0.000 0.790 0 Q CB 2.963 31.602 28.738 -0.164 0.000 1.272 0 Q HN 0.433 nan 8.270 nan 0.000 0.435 1 M N 2.056 121.645 119.600 -0.017 0.000 2.254 1 M HA 0.088 4.567 4.480 -0.001 0.000 0.265 1 M C -0.084 176.214 176.300 -0.002 0.000 1.066 1 M CA 1.582 56.878 55.300 -0.006 0.000 1.123 1 M CB 0.623 33.226 32.600 0.005 0.000 1.388 1 M HN 0.463 nan 8.290 nan 0.000 0.425 2 I N 0.533 121.108 120.570 0.009 0.000 2.512 2 I HA 0.297 4.467 4.170 -0.001 0.000 0.287 2 I C -1.346 174.805 176.117 0.056 0.000 1.069 2 I CA -0.792 60.524 61.300 0.027 0.000 1.056 2 I CB 1.447 39.470 38.000 0.038 0.000 1.229 2 I HN -0.048 nan 8.210 nan 0.000 0.429 3 D N 6.447 126.880 120.400 0.055 0.000 2.505 3 D HA 0.505 5.144 4.640 -0.001 0.000 0.250 3 D C -1.371 175.003 176.300 0.124 0.000 1.164 3 D CA -0.183 53.878 54.000 0.102 0.000 0.870 3 D CB 1.900 42.700 40.800 0.000 0.000 1.160 3 D HN 0.135 nan 8.370 nan 0.000 0.549 4 V N 4.160 124.182 119.914 0.179 0.000 2.487 4 V HA 0.382 4.501 4.120 -0.001 0.000 0.298 4 V C -0.667 175.496 176.094 0.114 0.000 1.028 4 V CA -0.781 61.577 62.300 0.097 0.000 0.860 4 V CB 1.613 33.498 31.823 0.104 0.000 0.991 4 V HN 0.583 nan 8.190 nan 0.000 0.427 5 H N 4.284 123.337 119.070 -0.028 0.000 2.589 5 H HA 0.407 4.962 4.556 -0.001 0.000 0.335 5 H C 0.136 175.434 175.328 -0.051 0.000 1.019 5 H CA -0.279 55.754 56.048 -0.025 0.000 1.213 5 H CB 1.148 30.919 29.762 0.015 0.000 1.472 5 H HN 0.591 nan 8.280 nan 0.000 0.508 6 Q N 2.548 122.049 119.800 -0.498 0.000 2.434 6 Q HA -0.220 4.119 4.340 -0.001 0.000 0.299 6 Q C -0.586 175.296 176.000 -0.196 0.000 1.286 6 Q CA 0.416 55.999 55.803 -0.366 0.000 0.872 6 Q CB -1.467 27.016 28.738 -0.424 0.000 1.193 6 Q HN 0.535 nan 8.270 nan 0.000 0.466 7 L N 0.671 121.780 121.223 -0.190 0.000 2.462 7 L HA 0.125 4.465 4.340 -0.001 0.000 0.272 7 L C 0.204 176.986 176.870 -0.147 0.000 1.166 7 L CA 1.067 55.802 54.840 -0.175 0.000 0.880 7 L CB 0.402 42.339 42.059 -0.205 0.000 1.142 7 L HN 0.057 nan 8.230 nan 0.000 0.473 8 K N 4.194 124.546 120.400 -0.081 0.000 2.371 8 K HA 0.627 4.947 4.320 -0.001 0.000 0.251 8 K C -1.212 175.355 176.600 -0.056 0.000 0.934 8 K CA -1.086 55.146 56.287 -0.091 0.000 0.798 8 K CB 2.165 34.622 32.500 -0.072 0.000 1.204 8 K HN 0.341 nan 8.250 nan 0.000 0.427 9 K N 0.755 121.082 120.400 -0.121 0.000 2.501 9 K HA 0.438 4.758 4.320 -0.001 0.000 0.252 9 K C -1.620 174.819 176.600 -0.269 0.000 0.934 9 K CA -0.353 55.826 56.287 -0.180 0.000 0.797 9 K CB 2.063 34.445 32.500 -0.195 0.000 1.270 9 K HN 0.500 nan 8.250 nan 0.000 0.431 10 S N 2.736 118.240 115.700 -0.328 0.000 2.548 10 S HA 0.611 5.080 4.470 -0.001 0.000 0.286 10 S C -1.451 172.903 174.600 -0.411 0.000 1.098 10 S CA -0.558 57.472 58.200 -0.283 0.000 0.930 10 S CB 0.555 63.680 63.200 -0.125 0.000 1.070 10 S HN 0.427 nan 8.310 nan 0.000 0.480 11 F N 2.596 122.546 119.950 -0.000 0.000 2.366 11 F HA 0.555 5.082 4.527 -0.001 0.000 0.357 11 F C 1.159 176.959 175.800 -0.001 0.000 1.107 11 F CA 0.214 58.215 58.000 0.002 0.000 1.208 11 F CB 0.455 39.458 39.000 0.004 0.000 1.464 11 F HN 0.945 nan 8.300 nan 0.000 0.501 12 G N 1.632 110.500 108.800 0.114 0.000 2.552 12 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.267 12 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.267 12 G C 0.875 175.800 174.900 0.042 0.000 1.174 12 G CA 0.167 45.310 45.100 0.072 0.000 0.955 12 G HN 0.828 nan 8.290 nan 0.000 0.546 13 S N -0.116 115.611 115.700 0.045 0.000 2.622 13 S HA 0.592 5.061 4.470 -0.001 0.000 0.236 13 S C 0.280 174.899 174.600 0.033 0.000 0.956 13 S CA 0.819 59.036 58.200 0.027 0.000 0.971 13 S CB 0.625 63.839 63.200 0.023 0.000 0.782 13 S HN 1.351 nan 8.310 nan 0.000 0.468 14 L N 2.397 123.654 121.223 0.056 0.000 2.301 14 L HA 0.493 4.832 4.340 -0.001 0.000 0.278 14 L C -0.271 176.620 176.870 0.034 0.000 1.022 14 L CA -0.440 54.439 54.840 0.065 0.000 0.854 14 L CB 1.243 43.376 42.059 0.125 0.000 1.226 14 L HN 0.293 nan 8.230 nan 0.000 0.429 15 E N 3.285 123.479 120.200 -0.010 0.000 2.129 15 E HA 0.178 4.528 4.350 -0.001 0.000 0.283 15 E C 0.029 176.588 176.600 -0.067 0.000 1.080 15 E CA -0.212 56.150 56.400 -0.063 0.000 0.867 15 E CB 0.963 30.618 29.700 -0.076 0.000 1.056 15 E HN 0.645 nan 8.360 nan 0.000 0.404 16 V N 5.229 125.097 119.914 -0.078 0.000 2.672 16 V HA 0.061 4.181 4.120 -0.001 0.000 0.242 16 V C 0.639 176.649 176.094 -0.141 0.000 1.059 16 V CA 0.450 62.721 62.300 -0.048 0.000 1.081 16 V CB 0.021 31.886 31.823 0.070 0.000 0.752 16 V HN 0.614 nan 8.190 nan 0.000 0.472 17 L N 2.477 123.590 121.223 -0.183 0.000 2.325 17 L HA 0.493 4.832 4.340 -0.001 0.000 0.281 17 L C -0.096 176.588 176.870 -0.310 0.000 1.004 17 L CA -0.385 54.304 54.840 -0.253 0.000 0.823 17 L CB 1.623 43.573 42.059 -0.181 0.000 1.236 17 L HN 0.155 nan 8.230 nan 0.000 0.415 18 K N 2.281 122.379 120.400 -0.504 0.000 3.167 18 K HA 0.447 4.767 4.320 -0.001 0.000 0.208 18 K C 0.285 176.670 176.600 -0.359 0.000 1.159 18 K CA -0.272 55.730 56.287 -0.475 0.000 1.018 18 K CB 1.244 33.388 32.500 -0.594 0.000 0.927 18 K HN 0.817 nan 8.250 nan 0.000 0.476 19 G N 1.452 110.100 108.800 -0.253 0.000 2.610 19 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.136 19 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.136 19 G C -0.499 174.304 174.900 -0.161 0.000 1.070 19 G CA -0.877 44.135 45.100 -0.148 0.000 0.812 19 G HN 0.210 nan 8.290 nan 0.000 0.495 20 I N 1.102 121.530 120.570 -0.235 0.000 2.496 20 I HA 0.297 4.466 4.170 -0.001 0.000 0.285 20 I C -0.007 175.966 176.117 -0.240 0.000 1.080 20 I CA -0.355 60.774 61.300 -0.286 0.000 1.404 20 I CB 0.832 38.568 38.000 -0.441 0.000 1.403 20 I HN 0.208 nan 8.210 nan 0.000 0.539 21 N N 5.979 124.547 118.700 -0.219 0.000 2.461 21 N HA 0.514 5.253 4.740 -0.001 0.000 0.284 21 N C -1.175 174.236 175.510 -0.165 0.000 1.049 21 N CA -0.245 52.702 53.050 -0.171 0.000 0.889 21 N CB 2.925 41.309 38.487 -0.171 0.000 1.365 21 N HN 0.204 nan 8.380 nan 0.000 0.499 22 V N 2.251 122.121 119.914 -0.074 0.000 2.808 22 V HA 0.358 4.478 4.120 -0.001 0.000 0.308 22 V C -1.144 175.073 176.094 0.205 0.000 1.099 22 V CA -0.691 61.615 62.300 0.010 0.000 0.920 22 V CB 2.354 34.240 31.823 0.105 0.000 1.014 22 V HN 0.603 nan 8.190 nan 0.000 0.425 23 H N 4.152 123.247 119.070 0.042 0.000 2.727 23 H HA 0.683 5.239 4.556 -0.001 0.000 0.330 23 H C -0.869 174.482 175.328 0.038 0.000 0.986 23 H CA -0.883 55.187 56.048 0.037 0.000 1.251 23 H CB 1.699 31.476 29.762 0.025 0.000 1.493 23 H HN 0.513 nan 8.280 nan 0.000 0.515 24 I N 4.878 125.533 120.570 0.140 0.000 2.468 24 I HA 0.273 4.443 4.170 -0.001 0.000 0.284 24 I C 0.112 176.255 176.117 0.043 0.000 1.038 24 I CA -0.957 60.395 61.300 0.087 0.000 1.083 24 I CB 1.119 39.170 38.000 0.084 0.000 1.223 24 I HN 0.356 nan 8.210 nan 0.000 0.443 25 R N 4.277 124.797 120.500 0.033 0.000 2.637 25 R HA 0.289 4.629 4.340 -0.001 0.000 0.269 25 R C -0.021 176.289 176.300 0.016 0.000 1.089 25 R CA -0.631 55.476 56.100 0.012 0.000 1.177 25 R CB 0.710 31.015 30.300 0.008 0.000 1.091 25 R HN 0.610 nan 8.270 nan 0.000 0.540 26 E N -0.156 120.049 120.200 0.009 0.000 2.442 26 E HA 0.099 4.448 4.350 -0.001 0.000 0.262 26 E C 0.532 177.142 176.600 0.018 0.000 1.004 26 E CA 1.116 57.524 56.400 0.013 0.000 0.928 26 E CB 0.106 29.811 29.700 0.009 0.000 0.937 26 E HN 0.771 nan 8.360 nan 0.000 0.446 27 G N 3.268 112.082 108.800 0.024 0.000 2.179 27 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.260 27 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.260 27 G C -0.059 174.857 174.900 0.025 0.000 0.977 27 G CA 0.416 45.531 45.100 0.025 0.000 0.641 27 G HN 0.605 nan 8.290 nan 0.000 0.533 28 E N -0.157 120.061 120.200 0.029 0.000 2.301 28 E HA 0.474 4.824 4.350 -0.001 0.000 0.275 28 E C -0.247 176.378 176.600 0.041 0.000 1.030 28 E CA -0.571 55.847 56.400 0.030 0.000 0.852 28 E CB 2.074 31.794 29.700 0.032 0.000 1.060 28 E HN 0.073 nan 8.360 nan 0.000 0.401 29 V N 4.244 124.178 119.914 0.033 0.000 2.311 29 V HA 0.140 4.259 4.120 -0.001 0.000 0.275 29 V C -0.253 175.871 176.094 0.050 0.000 1.022 29 V CA -0.567 61.761 62.300 0.046 0.000 0.830 29 V CB 1.188 33.019 31.823 0.013 0.000 1.012 29 V HN 0.376 nan 8.190 nan 0.000 0.452 30 V N 6.240 126.200 119.914 0.076 0.000 2.370 30 V HA 0.390 4.510 4.120 -0.001 0.000 0.279 30 V C 0.049 176.208 176.094 0.108 0.000 1.029 30 V CA -0.559 61.789 62.300 0.081 0.000 0.870 30 V CB 1.827 33.705 31.823 0.092 0.000 0.984 30 V HN 0.560 nan 8.190 nan 0.000 0.451 31 V N 6.146 126.122 119.914 0.104 0.000 2.383 31 V HA 0.371 4.490 4.120 -0.001 0.000 0.275 31 V C 0.019 176.185 176.094 0.120 0.000 1.036 31 V CA -0.464 61.918 62.300 0.138 0.000 0.889 31 V CB 1.770 33.698 31.823 0.176 0.000 0.985 31 V HN 0.612 nan 8.190 nan 0.000 0.459 32 V N 7.180 127.166 119.914 0.119 0.000 2.370 32 V HA 0.545 4.664 4.120 -0.001 0.000 0.279 32 V C 0.034 176.165 176.094 0.062 0.000 1.029 32 V CA -0.282 62.073 62.300 0.092 0.000 0.870 32 V CB 1.264 33.160 31.823 0.122 0.000 0.984 32 V HN 0.807 nan 8.190 nan 0.000 0.451 33 I N 1.917 122.521 120.570 0.057 0.000 3.206 33 I HA 1.128 5.297 4.170 -0.001 0.000 0.313 33 I C 0.129 176.169 176.117 -0.128 0.000 1.103 33 I CA -0.814 60.515 61.300 0.050 0.000 0.985 33 I CB 2.554 40.718 38.000 0.273 0.000 1.240 33 I HN 0.791 nan 8.210 nan 0.000 0.464 34 G N 1.497 110.117 108.800 -0.300 0.000 2.345 34 G HA2 0.248 4.207 3.960 -0.001 0.000 0.310 34 G HA3 0.248 4.207 3.960 -0.001 0.000 0.310 34 G C -3.394 171.377 174.900 -0.215 0.000 1.476 34 G CA -0.812 43.890 45.100 -0.663 0.000 0.978 34 G HN 0.611 nan 8.290 nan 0.000 0.656 35 P HA 0.325 nan 4.420 nan 0.000 0.272 35 P C 0.421 177.809 177.300 0.147 0.000 1.240 35 P CA 0.026 63.270 63.100 0.241 0.000 0.791 35 P CB 0.735 32.562 31.700 0.211 0.000 0.978 36 S N -0.321 115.489 115.700 0.183 0.000 2.573 36 S HA 0.329 4.799 4.470 -0.001 0.000 0.277 36 S C 1.481 176.126 174.600 0.075 0.000 1.346 36 S CA 0.977 59.256 58.200 0.132 0.000 1.034 36 S CB -0.591 62.681 63.200 0.121 0.000 0.879 36 S HN 0.931 nan 8.310 nan 0.000 0.528 37 G N 1.524 110.361 108.800 0.062 0.000 2.168 37 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.257 37 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.257 37 G C 0.733 175.641 174.900 0.015 0.000 0.997 37 G CA 0.484 45.609 45.100 0.041 0.000 0.708 37 G HN 0.636 nan 8.290 nan 0.000 0.520 38 S N -0.658 115.036 115.700 -0.009 0.000 2.527 38 S HA 0.378 4.847 4.470 -0.001 0.000 0.222 38 S C 2.070 176.629 174.600 -0.068 0.000 0.985 38 S CA 1.334 59.491 58.200 -0.072 0.000 0.921 38 S CB 0.046 63.158 63.200 -0.147 0.000 0.772 38 S HN 2.186 nan 8.310 nan 0.000 0.529 39 G N 1.555 110.354 108.800 -0.001 0.000 2.148 39 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.203 39 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.203 39 G C 0.725 175.672 174.900 0.079 0.000 0.993 39 G CA 0.310 45.433 45.100 0.038 0.000 0.661 39 G HN 0.438 nan 8.290 nan 0.000 0.518 40 K N 0.486 120.925 120.400 0.064 0.000 2.032 40 K HA -0.048 4.272 4.320 -0.001 0.000 0.209 40 K C 2.572 179.264 176.600 0.153 0.000 1.048 40 K CA 1.757 58.109 56.287 0.109 0.000 0.927 40 K CB -0.262 32.272 32.500 0.056 0.000 0.712 40 K HN 0.319 nan 8.250 nan 0.000 0.441 41 S N 0.435 116.211 115.700 0.127 0.000 2.387 41 S HA -0.082 4.387 4.470 -0.001 0.000 0.226 41 S C 2.022 176.714 174.600 0.153 0.000 1.026 41 S CA 1.388 59.664 58.200 0.128 0.000 0.972 41 S CB -0.214 63.061 63.200 0.125 0.000 0.814 41 S HN 0.325 nan 8.310 nan 0.000 0.477 42 T N 2.122 116.788 114.554 0.187 0.000 2.746 42 T HA -0.063 4.287 4.350 -0.001 0.000 0.267 42 T C 1.432 176.261 174.700 0.215 0.000 1.039 42 T CA 1.104 63.343 62.100 0.231 0.000 1.142 42 T CB -0.418 68.612 68.868 0.270 0.000 0.866 42 T HN 0.394 nan 8.240 nan 0.000 0.444 43 F N 2.045 122.012 119.950 0.028 0.000 2.095 43 F HA -0.044 4.482 4.527 -0.001 0.000 0.298 43 F C 1.925 177.728 175.800 0.005 0.000 1.104 43 F CA 0.985 58.980 58.000 -0.009 0.000 1.232 43 F CB -0.813 38.165 39.000 -0.036 0.000 0.987 43 F HN 0.074 nan 8.300 nan 0.000 0.475 44 L N -0.185 120.960 121.223 -0.130 0.000 2.046 44 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 44 L C 2.704 179.500 176.870 -0.123 0.000 1.077 44 L CA 1.503 56.194 54.840 -0.247 0.000 0.747 44 L CB -0.732 41.249 42.059 -0.130 0.000 0.896 44 L HN 0.082 nan 8.230 nan 0.000 0.432 45 R N -0.812 119.700 120.500 0.020 0.000 2.091 45 R HA -0.190 4.150 4.340 -0.001 0.000 0.238 45 R C 2.408 178.744 176.300 0.060 0.000 1.136 45 R CA 1.742 57.894 56.100 0.086 0.000 0.959 45 R CB -0.666 29.731 30.300 0.162 0.000 0.856 45 R HN 0.427 nan 8.270 nan 0.000 0.437 46 C N 0.534 119.865 119.300 0.053 0.000 2.429 46 C HA -0.047 4.413 4.460 -0.001 0.000 0.277 46 C C 2.502 177.493 174.990 0.003 0.000 1.262 46 C CA 0.516 59.580 59.018 0.076 0.000 1.733 46 C CB -0.788 27.014 27.740 0.103 0.000 2.010 46 C HN 0.453 nan 8.230 nan 0.000 0.483 47 L N 0.728 121.868 121.223 -0.139 0.000 2.362 47 L HA -0.101 4.238 4.340 -0.001 0.000 0.219 47 L C 2.033 178.844 176.870 -0.098 0.000 1.134 47 L CA 1.203 55.940 54.840 -0.173 0.000 0.807 47 L CB -0.702 41.144 42.059 -0.356 0.000 0.927 47 L HN 0.563 nan 8.230 nan 0.000 0.447 48 N N 0.094 118.754 118.700 -0.066 0.000 2.230 48 N HA 0.055 4.795 4.740 -0.001 0.000 0.202 48 N C 0.207 175.729 175.510 0.019 0.000 1.119 48 N CA -0.144 52.884 53.050 -0.036 0.000 0.851 48 N CB 0.522 38.983 38.487 -0.043 0.000 0.990 48 N HN 0.028 nan 8.380 nan 0.000 0.497 49 L N 0.402 121.651 121.223 0.044 0.000 3.865 49 L HA -0.234 4.105 4.340 -0.001 0.000 0.408 49 L C 0.736 177.650 176.870 0.074 0.000 1.209 49 L CA 0.482 55.365 54.840 0.072 0.000 0.940 49 L CB -1.772 40.320 42.059 0.055 0.000 1.971 49 L HN 0.345 nan 8.230 nan 0.000 0.899 50 L N -1.497 119.779 121.223 0.088 0.000 2.529 50 L HA 0.161 4.501 4.340 -0.001 0.000 0.223 50 L C 0.933 177.867 176.870 0.106 0.000 1.113 50 L CA 0.416 55.315 54.840 0.098 0.000 0.861 50 L CB 0.141 42.277 42.059 0.128 0.000 1.012 50 L HN 0.272 nan 8.230 nan 0.000 0.461 51 E N 0.036 120.308 120.200 0.120 0.000 2.293 51 E HA 0.314 4.663 4.350 -0.001 0.000 0.270 51 E C -1.346 175.326 176.600 0.119 0.000 0.879 51 E CA -0.563 55.914 56.400 0.129 0.000 0.756 51 E CB 2.510 32.308 29.700 0.164 0.000 1.208 51 E HN -0.130 nan 8.360 nan 0.000 0.428 52 D N 1.578 122.009 120.400 0.051 0.000 2.210 52 D HA 0.342 4.981 4.640 -0.001 0.000 0.249 52 D C -0.321 175.967 176.300 -0.020 0.000 1.062 52 D CA -0.214 53.755 54.000 -0.052 0.000 0.891 52 D CB 0.493 41.224 40.800 -0.115 0.000 1.186 52 D HN 0.219 nan 8.370 nan 0.000 0.432 53 F N -0.653 119.277 119.950 -0.033 0.000 2.470 53 F HA 0.486 5.012 4.527 -0.001 0.000 0.329 53 F C 0.914 176.680 175.800 -0.056 0.000 1.072 53 F CA -0.863 57.103 58.000 -0.056 0.000 0.989 53 F CB 0.907 39.889 39.000 -0.029 0.000 1.193 53 F HN 0.028 nan 8.300 nan 0.000 0.481 54 D N 0.823 121.278 120.400 0.092 0.000 2.084 54 D HA -0.019 4.620 4.640 -0.001 0.000 0.199 54 D C -0.013 176.342 176.300 0.092 0.000 0.981 54 D CA 1.343 55.354 54.000 0.018 0.000 0.841 54 D CB 0.018 40.806 40.800 -0.020 0.000 0.997 54 D HN 0.707 nan 8.370 nan 0.000 0.454 55 E N -0.758 119.532 120.200 0.150 0.000 2.320 55 E HA 0.540 4.890 4.350 -0.001 0.000 0.264 55 E C 0.096 176.806 176.600 0.183 0.000 0.923 55 E CA -0.806 55.682 56.400 0.146 0.000 0.796 55 E CB 2.682 32.412 29.700 0.049 0.000 1.262 55 E HN 0.205 nan 8.360 nan 0.000 0.428 56 G N 1.007 109.895 108.800 0.146 0.000 2.549 56 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.404 56 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.404 56 G C -1.226 173.755 174.900 0.136 0.000 1.292 56 G CA -0.857 44.286 45.100 0.073 0.000 0.935 56 G HN 0.413 nan 8.290 nan 0.000 0.512 57 E N -0.808 119.412 120.200 0.033 0.000 2.317 57 E HA 0.678 5.027 4.350 -0.001 0.000 0.270 57 E C -0.683 175.843 176.600 -0.122 0.000 0.885 57 E CA -0.715 55.712 56.400 0.046 0.000 0.760 57 E CB 2.562 32.335 29.700 0.121 0.000 1.227 57 E HN 0.562 nan 8.360 nan 0.000 0.434 58 I N 2.944 123.447 120.570 -0.112 0.000 2.500 58 I HA 0.391 4.561 4.170 -0.001 0.000 0.286 58 I C -0.634 175.490 176.117 0.012 0.000 1.063 58 I CA -0.531 60.699 61.300 -0.117 0.000 1.062 58 I CB 1.432 39.277 38.000 -0.259 0.000 1.223 58 I HN 0.312 nan 8.210 nan 0.000 0.435 59 I N 7.222 127.803 120.570 0.017 0.000 2.382 59 I HA 0.428 4.597 4.170 -0.001 0.000 0.285 59 I C -0.379 175.745 176.117 0.011 0.000 1.007 59 I CA -0.439 60.874 61.300 0.022 0.000 1.142 59 I CB 1.699 39.708 38.000 0.014 0.000 1.289 59 I HN 0.373 nan 8.210 nan 0.000 0.453 60 I N 5.940 126.517 120.570 0.013 0.000 2.307 60 I HA 0.167 4.336 4.170 -0.001 0.000 0.289 60 I C 0.183 176.301 176.117 0.001 0.000 1.021 60 I CA -0.154 61.148 61.300 0.003 0.000 1.224 60 I CB 0.756 38.757 38.000 0.001 0.000 1.376 60 I HN 0.638 nan 8.210 nan 0.000 0.470 61 D N 5.736 126.134 120.400 -0.004 0.000 2.689 61 D HA -0.208 4.431 4.640 -0.001 0.000 0.237 61 D C 1.104 177.401 176.300 -0.005 0.000 1.148 61 D CA 1.487 55.484 54.000 -0.005 0.000 0.656 61 D CB -0.727 40.072 40.800 -0.002 0.000 1.050 61 D HN 1.083 nan 8.370 nan 0.000 0.426 62 G N -0.930 107.866 108.800 -0.008 0.000 2.234 62 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.260 62 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.260 62 G C 0.379 175.281 174.900 0.002 0.000 0.987 62 G CA 0.267 45.362 45.100 -0.007 0.000 0.625 62 G HN 0.526 nan 8.290 nan 0.000 0.532 63 I N 2.022 122.597 120.570 0.008 0.000 2.291 63 I HA 0.237 4.407 4.170 -0.001 0.000 0.292 63 I C 0.421 176.556 176.117 0.030 0.000 1.064 63 I CA -1.345 59.965 61.300 0.017 0.000 1.269 63 I CB 0.553 38.562 38.000 0.016 0.000 1.418 63 I HN 0.153 nan 8.210 nan 0.000 0.485 64 N N 6.504 125.225 118.700 0.035 0.000 2.475 64 N HA 0.077 4.816 4.740 -0.001 0.000 0.267 64 N C 0.938 176.494 175.510 0.078 0.000 1.169 64 N CA -0.078 53.007 53.050 0.058 0.000 0.947 64 N CB 1.241 39.760 38.487 0.053 0.000 1.061 64 N HN 0.513 nan 8.380 nan 0.000 0.466 65 L N 3.083 124.381 121.223 0.125 0.000 2.549 65 L HA -0.061 4.279 4.340 -0.001 0.000 0.229 65 L C 1.520 178.461 176.870 0.117 0.000 1.158 65 L CA 0.901 55.830 54.840 0.147 0.000 0.842 65 L CB -0.076 42.139 42.059 0.261 0.000 0.952 65 L HN 0.487 nan 8.230 nan 0.000 0.452 66 K N -0.129 120.340 120.400 0.114 0.000 2.358 66 K HA 0.255 4.574 4.320 -0.001 0.000 0.200 66 K C 0.761 177.382 176.600 0.034 0.000 1.030 66 K CA -0.189 56.133 56.287 0.058 0.000 1.097 66 K CB 0.727 33.276 32.500 0.081 0.000 0.862 66 K HN 0.120 nan 8.250 nan 0.000 0.534 67 A N 1.945 124.788 122.820 0.039 0.000 2.462 67 A HA 0.025 4.344 4.320 -0.001 0.000 0.243 67 A C 0.929 178.521 177.584 0.014 0.000 1.076 67 A CA -0.145 51.906 52.037 0.024 0.000 0.773 67 A CB 0.406 19.420 19.000 0.024 0.000 1.010 67 A HN 0.220 nan 8.150 nan 0.000 0.493 68 K N 1.403 121.808 120.400 0.008 0.000 2.209 68 K HA -0.146 4.174 4.320 -0.001 0.000 0.204 68 K C 0.516 177.119 176.600 0.003 0.000 1.048 68 K CA 1.899 58.188 56.287 0.003 0.000 0.940 68 K CB -0.121 32.380 32.500 0.002 0.000 0.729 68 K HN 0.699 nan 8.250 nan 0.000 0.451 69 D N -0.149 120.255 120.400 0.006 0.000 2.340 69 D HA -0.005 4.635 4.640 -0.001 0.000 0.217 69 D C -0.463 175.841 176.300 0.007 0.000 1.081 69 D CA -0.153 53.851 54.000 0.005 0.000 0.842 69 D CB -0.330 40.474 40.800 0.006 0.000 0.934 69 D HN -0.023 nan 8.370 nan 0.000 0.511 70 T N 1.645 116.205 114.554 0.010 0.000 2.832 70 T HA 0.083 4.433 4.350 -0.001 0.000 0.296 70 T C 0.099 174.805 174.700 0.009 0.000 0.968 70 T CA -0.521 61.587 62.100 0.013 0.000 1.107 70 T CB 0.797 69.678 68.868 0.021 0.000 0.916 70 T HN 0.050 nan 8.240 nan 0.000 0.517 71 N N 3.891 122.595 118.700 0.008 0.000 2.500 71 N HA 0.149 4.888 4.740 -0.001 0.000 0.236 71 N C 1.104 176.619 175.510 0.007 0.000 1.022 71 N CA -0.303 52.750 53.050 0.005 0.000 0.935 71 N CB 0.344 38.832 38.487 0.002 0.000 1.147 71 N HN 0.565 nan 8.380 nan 0.000 0.512 72 L N 2.265 123.493 121.223 0.009 0.000 2.187 72 L HA -0.164 4.176 4.340 -0.001 0.000 0.213 72 L C 1.548 178.424 176.870 0.010 0.000 1.100 72 L CA 0.743 55.591 54.840 0.014 0.000 0.765 72 L CB -0.213 41.854 42.059 0.013 0.000 0.904 72 L HN 0.458 nan 8.230 nan 0.000 0.437 73 N N 0.403 119.105 118.700 0.003 0.000 2.171 73 N HA -0.121 4.618 4.740 -0.001 0.000 0.184 73 N C 1.760 177.266 175.510 -0.007 0.000 1.021 73 N CA 1.075 54.125 53.050 -0.001 0.000 0.854 73 N CB -0.018 38.466 38.487 -0.005 0.000 0.994 73 N HN 0.274 nan 8.380 nan 0.000 0.426 74 K N 0.230 120.626 120.400 -0.007 0.000 2.211 74 K HA 0.016 4.335 4.320 -0.001 0.000 0.203 74 K C 1.769 178.364 176.600 -0.009 0.000 1.050 74 K CA 0.479 56.760 56.287 -0.011 0.000 0.945 74 K CB 0.172 32.668 32.500 -0.007 0.000 0.732 74 K HN -0.027 nan 8.250 nan 0.000 0.451 75 V N 0.735 120.648 119.914 -0.002 0.000 2.488 75 V HA -0.152 3.968 4.120 -0.001 0.000 0.246 75 V C 2.029 178.119 176.094 -0.007 0.000 1.046 75 V CA 1.389 63.690 62.300 0.000 0.000 1.053 75 V CB -0.391 31.439 31.823 0.012 0.000 0.679 75 V HN 0.227 nan 8.190 nan 0.000 0.458 76 R N 0.063 120.560 120.500 -0.004 0.000 2.152 76 R HA -0.156 4.184 4.340 -0.001 0.000 0.232 76 R C 2.234 178.520 176.300 -0.022 0.000 1.117 76 R CA 1.378 57.473 56.100 -0.008 0.000 0.981 76 R CB -0.201 30.101 30.300 0.003 0.000 0.870 76 R HN 0.630 nan 8.270 nan 0.000 0.451 77 E N 0.180 120.363 120.200 -0.028 0.000 2.204 77 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 77 E C 1.513 178.086 176.600 -0.044 0.000 0.989 77 E CA 0.701 57.074 56.400 -0.045 0.000 0.824 77 E CB 0.167 29.835 29.700 -0.053 0.000 0.756 77 E HN 0.303 nan 8.360 nan 0.000 0.477 78 E N 0.229 120.410 120.200 -0.032 0.000 2.371 78 E HA -0.007 4.342 4.350 -0.001 0.000 0.194 78 E C 0.120 176.699 176.600 -0.036 0.000 1.012 78 E CA 0.337 56.721 56.400 -0.027 0.000 0.860 78 E CB 0.617 30.307 29.700 -0.016 0.000 0.811 78 E HN 0.031 nan 8.360 nan 0.000 0.502 79 V N 1.124 121.009 119.914 -0.047 0.000 2.370 79 V HA 0.473 4.592 4.120 -0.001 0.000 0.283 79 V C 0.446 176.482 176.094 -0.097 0.000 1.023 79 V CA -0.741 61.516 62.300 -0.072 0.000 0.857 79 V CB 1.453 33.232 31.823 -0.073 0.000 0.985 79 V HN 0.033 nan 8.190 nan 0.000 0.443 80 G N 3.877 112.597 108.800 -0.133 0.000 2.389 80 G HA2 0.710 4.669 3.960 -0.001 0.000 0.317 80 G HA3 0.710 4.669 3.960 -0.001 0.000 0.317 80 G C -0.931 173.789 174.900 -0.300 0.000 1.137 80 G CA -0.597 44.397 45.100 -0.177 0.000 0.870 80 G HN 0.653 nan 8.290 nan 0.000 0.496 81 M N 1.882 121.275 119.600 -0.346 0.000 2.446 81 M HA 0.608 5.088 4.480 -0.001 0.000 0.294 81 M C -1.646 174.277 176.300 -0.630 0.000 1.158 81 M CA -0.582 54.380 55.300 -0.563 0.000 0.899 81 M CB 2.530 34.760 32.600 -0.617 0.000 1.687 81 M HN 0.280 nan 8.290 nan 0.000 0.455 82 V N 5.180 124.649 119.914 -0.742 0.000 2.444 82 V HA 0.520 4.639 4.120 -0.001 0.000 0.294 82 V C -0.842 174.974 176.094 -0.463 0.000 1.022 82 V CA -0.458 61.558 62.300 -0.474 0.000 0.850 82 V CB 1.350 32.974 31.823 -0.333 0.000 0.992 82 V HN 0.758 nan 8.190 nan 0.000 0.426 83 F N 1.935 121.845 119.950 -0.066 0.000 2.380 83 F HA 0.343 4.869 4.527 -0.001 0.000 0.319 83 F C 1.783 177.561 175.800 -0.038 0.000 1.113 83 F CA -0.394 57.582 58.000 -0.040 0.000 1.056 83 F CB 0.773 39.752 39.000 -0.034 0.000 1.289 83 F HN 0.465 nan 8.300 nan 0.000 0.515 84 Q N -0.079 119.833 119.800 0.186 0.000 2.170 84 Q HA -0.103 4.236 4.340 -0.001 0.000 0.203 84 Q C 1.052 177.032 176.000 -0.033 0.000 0.976 84 Q CA 1.498 57.339 55.803 0.063 0.000 0.858 84 Q CB 0.149 28.922 28.738 0.059 0.000 0.907 84 Q HN 0.614 nan 8.270 nan 0.000 0.433 85 R N -0.846 119.608 120.500 -0.077 0.000 2.588 85 R HA 0.208 4.548 4.340 -0.001 0.000 0.115 85 R C -0.242 175.850 176.300 -0.346 0.000 1.578 85 R CA -0.422 55.465 56.100 -0.356 0.000 1.329 85 R CB -0.099 29.759 30.300 -0.737 0.000 1.152 85 R HN -0.043 nan 8.270 nan 0.000 0.437 86 F N 3.609 123.551 119.950 -0.013 0.000 2.552 86 F HA 0.106 4.633 4.527 -0.001 0.000 0.342 86 F C 1.188 176.948 175.800 -0.067 0.000 1.257 86 F CA 0.015 57.983 58.000 -0.054 0.000 1.058 86 F CB -0.096 38.846 39.000 -0.097 0.000 1.288 86 F HN 0.166 nan 8.300 nan 0.000 0.627 87 N N 2.554 121.304 118.700 0.085 0.000 2.250 87 N HA 0.199 4.939 4.740 -0.001 0.000 0.190 87 N C -0.005 175.495 175.510 -0.016 0.000 1.116 87 N CA 0.313 53.406 53.050 0.073 0.000 0.881 87 N CB 0.818 39.363 38.487 0.095 0.000 1.006 87 N HN 0.381 nan 8.380 nan 0.000 0.491 88 L N 0.194 121.406 121.223 -0.019 0.000 2.333 88 L HA 0.480 4.820 4.340 -0.001 0.000 0.269 88 L C -0.570 176.239 176.870 -0.101 0.000 1.010 88 L CA -0.952 53.871 54.840 -0.027 0.000 0.818 88 L CB 1.256 43.355 42.059 0.065 0.000 1.306 88 L HN -0.205 nan 8.230 nan 0.000 0.430 89 F N 2.613 122.592 119.950 0.049 0.000 2.472 89 F HA 0.193 4.720 4.527 -0.001 0.000 0.364 89 F C -1.098 174.742 175.800 0.066 0.000 1.090 89 F CA -1.232 56.795 58.000 0.044 0.000 1.188 89 F CB 0.564 39.482 39.000 -0.137 0.000 1.105 89 F HN 0.354 nan 8.300 nan 0.000 0.536 90 P HA -0.197 nan 4.420 nan 0.000 0.223 90 P C 0.755 178.237 177.300 0.303 0.000 1.151 90 P CA 1.543 64.798 63.100 0.258 0.000 0.787 90 P CB -0.126 31.690 31.700 0.194 0.000 0.788 91 H N -2.083 117.115 119.070 0.214 0.000 2.538 91 H HA 0.459 5.014 4.556 -0.001 0.000 0.286 91 H C 0.391 175.893 175.328 0.289 0.000 1.035 91 H CA -0.329 55.829 56.048 0.183 0.000 1.169 91 H CB -0.684 29.147 29.762 0.115 0.000 1.417 91 H HN 0.153 nan 8.280 nan 0.000 0.567 92 M N 1.045 120.718 119.600 0.122 0.000 2.644 92 M HA 0.281 4.761 4.480 -0.001 0.000 0.304 92 M C 0.030 176.356 176.300 0.043 0.000 1.215 92 M CA -0.874 54.470 55.300 0.073 0.000 0.871 92 M CB 2.682 35.214 32.600 -0.114 0.000 1.740 92 M HN 0.145 nan 8.290 nan 0.000 0.464 93 T N -1.504 112.900 114.554 -0.249 0.000 2.754 93 T HA 0.279 4.629 4.350 -0.001 0.000 0.286 93 T C 1.052 175.638 174.700 -0.191 0.000 0.997 93 T CA -0.925 60.874 62.100 -0.501 0.000 0.982 93 T CB 0.699 69.296 68.868 -0.450 0.000 1.027 93 T HN 0.390 nan 8.240 nan 0.000 0.529 94 V N 0.931 120.743 119.914 -0.170 0.000 2.255 94 V HA -0.121 3.999 4.120 -0.001 0.000 0.247 94 V C 2.562 178.608 176.094 -0.079 0.000 1.051 94 V CA 1.922 64.171 62.300 -0.086 0.000 1.018 94 V CB -1.029 30.743 31.823 -0.085 0.000 0.641 94 V HN 0.802 nan 8.190 nan 0.000 0.445 95 L N 0.760 121.908 121.223 -0.126 0.000 2.012 95 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 95 L C 2.055 178.898 176.870 -0.045 0.000 1.073 95 L CA 2.331 57.111 54.840 -0.100 0.000 0.748 95 L CB -1.075 40.887 42.059 -0.161 0.000 0.891 95 L HN 0.411 nan 8.230 nan 0.000 0.431 96 N N -0.927 117.744 118.700 -0.049 0.000 2.309 96 N HA -0.175 4.564 4.740 -0.001 0.000 0.182 96 N C 1.564 177.055 175.510 -0.032 0.000 1.018 96 N CA 0.842 53.870 53.050 -0.037 0.000 0.876 96 N CB -0.169 38.290 38.487 -0.048 0.000 0.972 96 N HN 0.448 nan 8.380 nan 0.000 0.434 97 N N 1.150 119.846 118.700 -0.008 0.000 2.142 97 N HA -0.058 4.681 4.740 -0.001 0.000 0.186 97 N C 1.653 177.199 175.510 0.059 0.000 1.023 97 N CA 0.913 54.000 53.050 0.062 0.000 0.852 97 N CB 0.044 38.588 38.487 0.095 0.000 0.998 97 N HN 0.276 nan 8.380 nan 0.000 0.424 98 I N 0.541 121.129 120.570 0.031 0.000 2.353 98 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 98 I C 2.170 178.308 176.117 0.034 0.000 1.119 98 I CA 1.164 62.484 61.300 0.034 0.000 1.417 98 I CB -0.365 37.651 38.000 0.026 0.000 1.078 98 I HN 0.196 nan 8.210 nan 0.000 0.421 99 T N -1.196 113.373 114.554 0.026 0.000 3.081 99 T HA 0.032 4.381 4.350 -0.001 0.000 0.255 99 T C 1.738 176.437 174.700 -0.001 0.000 1.113 99 T CA -0.013 62.110 62.100 0.037 0.000 1.082 99 T CB -0.162 68.737 68.868 0.051 0.000 0.939 99 T HN 0.118 nan 8.240 nan 0.000 0.506 100 L N 2.244 123.451 121.223 -0.026 0.000 1.963 100 L HA 0.021 4.361 4.340 -0.001 0.000 0.220 100 L C 2.869 179.697 176.870 -0.070 0.000 1.076 100 L CA 2.363 57.164 54.840 -0.065 0.000 0.772 100 L CB -1.241 40.751 42.059 -0.111 0.000 0.892 100 L HN 0.355 nan 8.230 nan 0.000 0.435 101 A N -0.856 121.928 122.820 -0.060 0.000 1.898 101 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 101 A C 0.083 177.563 177.584 -0.174 0.000 1.181 101 A CA 1.537 53.520 52.037 -0.089 0.000 0.620 101 A CB -1.965 16.999 19.000 -0.061 0.000 0.819 101 A HN 0.440 nan 8.150 nan 0.000 0.442 102 P HA -0.171 nan 4.420 nan 0.000 0.216 102 P C 1.690 178.782 177.300 -0.346 0.000 1.153 102 P CA 1.457 64.280 63.100 -0.461 0.000 0.858 102 P CB -0.158 31.342 31.700 -0.332 0.000 0.789 103 M N -1.183 118.350 119.600 -0.111 0.000 2.156 103 M HA -0.121 4.358 4.480 -0.001 0.000 0.264 103 M C 2.305 178.570 176.300 -0.059 0.000 1.067 103 M CA 1.601 56.886 55.300 -0.025 0.000 1.131 103 M CB -0.599 32.015 32.600 0.023 0.000 1.368 103 M HN -0.112 nan 8.290 nan 0.000 0.416 104 K N 0.683 121.035 120.400 -0.080 0.000 2.007 104 K HA -0.087 4.233 4.320 -0.001 0.000 0.206 104 K C 1.649 178.197 176.600 -0.086 0.000 1.047 104 K CA 1.410 57.654 56.287 -0.070 0.000 0.937 104 K CB 0.041 32.501 32.500 -0.068 0.000 0.718 104 K HN 0.127 nan 8.250 nan 0.000 0.438 105 V N 1.408 121.246 119.914 -0.125 0.000 2.331 105 V HA -0.058 4.061 4.120 -0.001 0.000 0.242 105 V C 2.217 178.208 176.094 -0.172 0.000 1.034 105 V CA 1.486 63.707 62.300 -0.132 0.000 1.027 105 V CB -0.466 31.276 31.823 -0.136 0.000 0.667 105 V HN 0.293 nan 8.190 nan 0.000 0.457 106 R N 0.124 120.439 120.500 -0.308 0.000 2.310 106 R HA 0.067 4.407 4.340 -0.001 0.000 0.202 106 R C 0.107 176.271 176.300 -0.226 0.000 0.933 106 R CA -0.103 55.771 56.100 -0.377 0.000 1.054 106 R CB 0.108 29.906 30.300 -0.837 0.000 0.985 106 R HN 0.296 nan 8.270 nan 0.000 0.489 107 K N -0.216 120.104 120.400 -0.133 0.000 3.096 107 K HA -0.170 4.150 4.320 -0.001 0.000 0.266 107 K C -1.008 175.694 176.600 0.169 0.000 1.043 107 K CA 0.762 57.057 56.287 0.013 0.000 0.758 107 K CB -1.823 30.696 32.500 0.032 0.000 1.260 107 K HN 0.213 nan 8.250 nan 0.000 0.481 108 W N 2.049 123.348 121.300 -0.001 0.000 2.261 108 W HA 0.276 4.935 4.660 -0.001 0.000 0.323 108 W C -1.379 175.139 176.519 -0.002 0.000 1.243 108 W CA -2.374 54.970 57.345 -0.001 0.000 1.210 108 W CB -0.346 29.113 29.460 -0.001 0.000 1.149 108 W HN -0.003 nan 8.180 nan 0.000 0.562 109 P HA 0.052 nan 4.420 nan 0.000 0.272 109 P C 0.966 178.335 177.300 0.115 0.000 1.230 109 P CA -0.105 63.064 63.100 0.115 0.000 0.788 109 P CB 1.041 32.779 31.700 0.063 0.000 0.949 110 R N 1.162 121.711 120.500 0.080 0.000 2.119 110 R HA -0.248 4.091 4.340 -0.001 0.000 0.246 110 R C 1.666 178.003 176.300 0.061 0.000 1.146 110 R CA 2.080 58.223 56.100 0.071 0.000 0.962 110 R CB -0.364 29.965 30.300 0.048 0.000 0.863 110 R HN 0.362 nan 8.270 nan 0.000 0.442 111 E N 0.312 120.534 120.200 0.037 0.000 2.110 111 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 111 E C 1.759 178.354 176.600 -0.009 0.000 0.988 111 E CA 1.361 57.769 56.400 0.013 0.000 0.804 111 E CB -0.067 29.633 29.700 0.000 0.000 0.745 111 E HN 0.327 nan 8.360 nan 0.000 0.458 112 K N -0.416 119.970 120.400 -0.023 0.000 2.167 112 K HA 0.042 4.362 4.320 -0.001 0.000 0.203 112 K C 1.902 178.455 176.600 -0.078 0.000 1.052 112 K CA 0.905 57.116 56.287 -0.126 0.000 0.956 112 K CB 0.028 32.379 32.500 -0.249 0.000 0.735 112 K HN 0.127 nan 8.250 nan 0.000 0.451 113 A N 1.436 124.334 122.820 0.130 0.000 1.874 113 A HA -0.106 4.214 4.320 -0.001 0.000 0.214 113 A C 1.775 179.448 177.584 0.148 0.000 1.189 113 A CA 1.167 53.380 52.037 0.294 0.000 0.615 113 A CB -0.324 18.869 19.000 0.322 0.000 0.830 113 A HN 0.355 nan 8.150 nan 0.000 0.443 114 E N 0.008 120.258 120.200 0.084 0.000 2.110 114 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 114 E C 2.297 178.910 176.600 0.023 0.000 0.988 114 E CA 0.903 57.332 56.400 0.048 0.000 0.804 114 E CB -0.281 29.443 29.700 0.041 0.000 0.745 114 E HN 0.599 nan 8.360 nan 0.000 0.458 115 A N 2.043 124.866 122.820 0.004 0.000 1.877 115 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 115 A C 2.005 179.579 177.584 -0.016 0.000 1.186 115 A CA 1.391 53.418 52.037 -0.018 0.000 0.620 115 A CB -0.278 18.695 19.000 -0.045 0.000 0.822 115 A HN 0.044 nan 8.150 nan 0.000 0.443 116 K N -0.343 120.048 120.400 -0.015 0.000 2.211 116 K HA 0.004 4.324 4.320 -0.001 0.000 0.203 116 K C 2.176 178.807 176.600 0.052 0.000 1.050 116 K CA 0.915 57.208 56.287 0.009 0.000 0.945 116 K CB -0.250 32.259 32.500 0.014 0.000 0.732 116 K HN 0.451 nan 8.250 nan 0.000 0.451 117 A N 1.080 123.936 122.820 0.060 0.000 1.968 117 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 117 A C 2.051 179.641 177.584 0.010 0.000 1.169 117 A CA 1.075 53.139 52.037 0.045 0.000 0.638 117 A CB -0.200 18.823 19.000 0.038 0.000 0.812 117 A HN 0.096 nan 8.150 nan 0.000 0.446 118 M N 0.222 119.820 119.600 -0.003 0.000 2.254 118 M HA -0.072 4.407 4.480 -0.001 0.000 0.265 118 M C 1.858 178.154 176.300 -0.007 0.000 1.066 118 M CA 1.065 56.354 55.300 -0.018 0.000 1.123 118 M CB -1.259 31.329 32.600 -0.020 0.000 1.388 118 M HN 0.529 nan 8.290 nan 0.000 0.425 119 E N 0.439 120.639 120.200 0.001 0.000 2.051 119 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 119 E C 2.237 178.845 176.600 0.013 0.000 0.991 119 E CA 1.089 57.491 56.400 0.004 0.000 0.799 119 E CB -0.520 29.181 29.700 0.003 0.000 0.748 119 E HN 0.469 nan 8.360 nan 0.000 0.449 120 L N 0.744 121.980 121.223 0.022 0.000 2.056 120 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 120 L C 2.710 179.592 176.870 0.019 0.000 1.078 120 L CA 0.702 55.559 54.840 0.029 0.000 0.749 120 L CB -0.429 41.656 42.059 0.043 0.000 0.901 120 L HN 0.082 nan 8.230 nan 0.000 0.433 121 L N -0.265 120.962 121.223 0.007 0.000 2.046 121 L HA -0.267 4.073 4.340 -0.001 0.000 0.208 121 L C 2.185 179.055 176.870 -0.001 0.000 1.077 121 L CA 1.485 56.323 54.840 -0.003 0.000 0.747 121 L CB -0.446 41.597 42.059 -0.025 0.000 0.896 121 L HN 0.298 nan 8.230 nan 0.000 0.432 122 D N -0.025 120.375 120.400 -0.000 0.000 2.117 122 D HA -0.222 4.418 4.640 -0.001 0.000 0.198 122 D C 2.221 178.527 176.300 0.009 0.000 0.982 122 D CA 1.058 55.059 54.000 0.002 0.000 0.828 122 D CB 0.101 40.902 40.800 0.001 0.000 0.967 122 D HN 0.037 nan 8.370 nan 0.000 0.464 123 K N -0.031 120.378 120.400 0.014 0.000 2.147 123 K HA -0.114 4.205 4.320 -0.001 0.000 0.205 123 K C 1.617 178.231 176.600 0.023 0.000 1.049 123 K CA 1.460 57.759 56.287 0.021 0.000 0.936 123 K CB 0.057 32.574 32.500 0.027 0.000 0.722 123 K HN 0.236 nan 8.250 nan 0.000 0.446 124 V N -2.967 116.961 119.914 0.023 0.000 3.633 124 V HA 0.332 4.452 4.120 -0.001 0.000 0.283 124 V C 0.779 176.883 176.094 0.017 0.000 1.305 124 V CA 0.405 62.720 62.300 0.024 0.000 1.153 124 V CB -0.255 31.585 31.823 0.028 0.000 0.950 124 V HN 0.376 nan 8.190 nan 0.000 0.432 125 G N 1.198 110.006 108.800 0.012 0.000 2.160 125 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.251 125 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.251 125 G C 0.135 175.038 174.900 0.005 0.000 1.008 125 G CA 0.633 45.738 45.100 0.009 0.000 0.724 125 G HN 0.656 nan 8.290 nan 0.000 0.514 126 L N -0.502 120.722 121.223 0.001 0.000 3.288 126 L HA 0.342 4.682 4.340 -0.001 0.000 0.293 126 L C 1.900 178.759 176.870 -0.018 0.000 1.294 126 L CA 0.161 54.998 54.840 -0.005 0.000 1.006 126 L CB 0.600 42.658 42.059 -0.003 0.000 1.407 126 L HN 0.234 nan 8.230 nan 0.000 0.592 127 K N 1.311 121.701 120.400 -0.017 0.000 2.152 127 K HA -0.209 4.111 4.320 -0.001 0.000 0.206 127 K C 1.472 178.048 176.600 -0.039 0.000 1.048 127 K CA 2.027 58.296 56.287 -0.030 0.000 0.933 127 K CB 0.172 32.661 32.500 -0.018 0.000 0.721 127 K HN 0.473 nan 8.250 nan 0.000 0.447 128 D N -0.157 120.230 120.400 -0.020 0.000 2.363 128 D HA -0.108 4.531 4.640 -0.001 0.000 0.226 128 D C 0.659 176.949 176.300 -0.016 0.000 1.020 128 D CA 0.509 54.502 54.000 -0.011 0.000 0.892 128 D CB 0.221 41.023 40.800 0.004 0.000 0.900 128 D HN 0.098 nan 8.370 nan 0.000 0.531 129 K N 0.079 120.458 120.400 -0.036 0.000 2.358 129 K HA 0.318 4.638 4.320 -0.001 0.000 0.200 129 K C 1.761 178.304 176.600 -0.095 0.000 1.030 129 K CA 0.343 56.607 56.287 -0.038 0.000 1.097 129 K CB 0.691 33.179 32.500 -0.021 0.000 0.862 129 K HN 0.129 nan 8.250 nan 0.000 0.534 130 A N 1.327 124.045 122.820 -0.170 0.000 1.940 130 A HA -0.217 4.102 4.320 -0.001 0.000 0.221 130 A C 1.409 178.731 177.584 -0.438 0.000 1.190 130 A CA 1.621 53.456 52.037 -0.336 0.000 0.647 130 A CB -0.568 18.136 19.000 -0.494 0.000 0.821 130 A HN 0.326 nan 8.150 nan 0.000 0.457 131 H N -1.272 117.751 119.070 -0.079 0.000 2.520 131 H HA 0.548 5.104 4.556 -0.001 0.000 0.284 131 H C 0.864 176.082 175.328 -0.183 0.000 1.037 131 H CA 0.206 56.176 56.048 -0.129 0.000 1.168 131 H CB -0.559 29.159 29.762 -0.074 0.000 1.497 131 H HN 0.561 nan 8.280 nan 0.000 0.547 132 A N 0.345 123.123 122.820 -0.070 0.000 2.257 132 A HA 0.463 4.783 4.320 -0.001 0.000 0.289 132 A C -0.823 176.665 177.584 -0.161 0.000 1.095 132 A CA -0.276 51.739 52.037 -0.038 0.000 0.836 132 A CB 0.532 19.546 19.000 0.023 0.000 1.111 132 A HN 0.178 nan 8.150 nan 0.000 0.497 133 Y N -0.390 119.943 120.300 0.054 0.000 2.457 133 Y HA 0.390 4.939 4.550 -0.001 0.000 0.333 133 Y C -1.519 174.413 175.900 0.052 0.000 1.119 133 Y CA -1.627 56.506 58.100 0.054 0.000 1.143 133 Y CB 1.392 39.887 38.460 0.058 0.000 1.230 133 Y HN 0.485 nan 8.280 nan 0.000 0.469 134 P HA -0.230 nan 4.420 nan 0.000 0.216 134 P C 1.039 178.420 177.300 0.135 0.000 1.154 134 P CA 2.188 65.376 63.100 0.147 0.000 0.865 134 P CB 0.177 31.968 31.700 0.150 0.000 0.789 135 D N -0.589 119.902 120.400 0.152 0.000 2.309 135 D HA -0.119 4.521 4.640 -0.001 0.000 0.212 135 D C 1.312 177.669 176.300 0.095 0.000 0.968 135 D CA 1.518 55.584 54.000 0.111 0.000 0.882 135 D CB -0.679 40.174 40.800 0.089 0.000 0.918 135 D HN 0.279 nan 8.370 nan 0.000 0.503 136 S N -0.489 115.278 115.700 0.112 0.000 2.575 136 S HA 0.172 4.641 4.470 -0.001 0.000 0.215 136 S C 0.985 175.626 174.600 0.068 0.000 0.966 136 S CA -0.662 57.591 58.200 0.089 0.000 0.911 136 S CB -0.257 63.008 63.200 0.108 0.000 0.780 136 S HN 0.164 nan 8.310 nan 0.000 0.514 137 L N 2.652 123.915 121.223 0.066 0.000 2.379 137 L HA 0.506 4.846 4.340 -0.001 0.000 0.269 137 L C 0.776 177.668 176.870 0.038 0.000 1.084 137 L CA -0.763 54.105 54.840 0.047 0.000 0.802 137 L CB 1.433 43.519 42.059 0.046 0.000 1.175 137 L HN 0.283 nan 8.230 nan 0.000 0.448 138 S N 0.384 116.100 115.700 0.027 0.000 2.645 138 S HA 0.273 4.743 4.470 -0.001 0.000 0.266 138 S C 1.153 175.760 174.600 0.012 0.000 1.258 138 S CA -0.189 58.022 58.200 0.019 0.000 0.990 138 S CB 1.406 64.615 63.200 0.015 0.000 0.967 138 S HN 0.775 nan 8.310 nan 0.000 0.556 139 G N 0.630 109.431 108.800 0.002 0.000 2.446 139 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.217 139 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.217 139 G C 1.368 176.263 174.900 -0.008 0.000 1.168 139 G CA 0.697 45.791 45.100 -0.011 0.000 0.771 139 G HN 1.026 nan 8.290 nan 0.000 0.551 140 G N 0.185 108.983 108.800 -0.004 0.000 2.418 140 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.217 140 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.217 140 G C 1.837 176.739 174.900 0.005 0.000 1.158 140 G CA 1.157 46.256 45.100 -0.002 0.000 0.771 140 G HN 0.539 nan 8.290 nan 0.000 0.545 141 Q N 0.253 120.059 119.800 0.009 0.000 2.046 141 Q HA 0.085 4.424 4.340 -0.001 0.000 0.200 141 Q C 3.022 179.031 176.000 0.016 0.000 0.975 141 Q CA 1.132 56.943 55.803 0.013 0.000 0.836 141 Q CB -0.292 28.456 28.738 0.016 0.000 0.896 141 Q HN 0.446 nan 8.270 nan 0.000 0.428 142 A N 1.106 123.937 122.820 0.017 0.000 1.940 142 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 142 A C 2.100 179.695 177.584 0.018 0.000 1.176 142 A CA 1.298 53.348 52.037 0.021 0.000 0.631 142 A CB -0.369 18.643 19.000 0.020 0.000 0.814 142 A HN 0.224 nan 8.150 nan 0.000 0.446 143 Q N -0.458 119.349 119.800 0.011 0.000 2.167 143 Q HA -0.084 4.256 4.340 -0.001 0.000 0.202 143 Q C 2.168 178.188 176.000 0.033 0.000 0.970 143 Q CA 1.239 57.052 55.803 0.017 0.000 0.855 143 Q CB -0.300 28.442 28.738 0.007 0.000 0.911 143 Q HN 0.708 nan 8.270 nan 0.000 0.438 144 R N -0.402 120.114 120.500 0.027 0.000 2.115 144 R HA -0.015 4.324 4.340 -0.001 0.000 0.226 144 R C 2.287 178.608 176.300 0.035 0.000 1.100 144 R CA 0.757 56.877 56.100 0.035 0.000 0.980 144 R CB 0.010 30.325 30.300 0.024 0.000 0.875 144 R HN 0.036 nan 8.270 nan 0.000 0.445 145 V N 0.761 120.692 119.914 0.028 0.000 2.453 145 V HA -0.146 3.974 4.120 -0.001 0.000 0.247 145 V C 2.364 178.477 176.094 0.031 0.000 1.048 145 V CA 1.731 64.046 62.300 0.025 0.000 1.049 145 V CB -0.417 31.419 31.823 0.021 0.000 0.672 145 V HN 0.350 nan 8.190 nan 0.000 0.457 146 A N 0.121 122.960 122.820 0.032 0.000 1.940 146 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 146 A C 2.172 179.765 177.584 0.014 0.000 1.176 146 A CA 1.894 53.948 52.037 0.028 0.000 0.631 146 A CB -0.496 18.521 19.000 0.029 0.000 0.814 146 A HN 0.512 nan 8.150 nan 0.000 0.446 147 I N -0.520 120.072 120.570 0.036 0.000 2.252 147 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 147 I C 2.973 179.114 176.117 0.040 0.000 1.102 147 I CA 0.926 62.257 61.300 0.052 0.000 1.385 147 I CB -0.378 37.702 38.000 0.134 0.000 1.064 147 I HN 0.356 nan 8.210 nan 0.000 0.414 148 A N 1.000 123.845 122.820 0.042 0.000 1.908 148 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 148 A C 2.436 180.040 177.584 0.034 0.000 1.181 148 A CA 1.925 53.986 52.037 0.039 0.000 0.627 148 A CB -0.680 18.338 19.000 0.031 0.000 0.818 148 A HN 0.384 nan 8.150 nan 0.000 0.445 149 R N -0.320 120.197 120.500 0.029 0.000 2.073 149 R HA -0.093 4.247 4.340 -0.001 0.000 0.234 149 R C 2.269 178.577 176.300 0.013 0.000 1.134 149 R CA 1.598 57.716 56.100 0.030 0.000 0.952 149 R CB -0.473 29.854 30.300 0.044 0.000 0.850 149 R HN 0.400 nan 8.270 nan 0.000 0.433 150 A N 1.059 123.872 122.820 -0.013 0.000 1.933 150 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 150 A C 2.181 179.745 177.584 -0.034 0.000 1.175 150 A CA 1.208 53.215 52.037 -0.051 0.000 0.628 150 A CB -0.473 18.449 19.000 -0.129 0.000 0.814 150 A HN 0.385 nan 8.150 nan 0.000 0.444 151 L N -0.874 120.347 121.223 -0.003 0.000 2.376 151 L HA -0.082 4.257 4.340 -0.001 0.000 0.219 151 L C 2.891 179.792 176.870 0.052 0.000 1.133 151 L CA 0.543 55.399 54.840 0.027 0.000 0.816 151 L CB -0.417 41.673 42.059 0.051 0.000 0.933 151 L HN 0.439 nan 8.230 nan 0.000 0.449 152 A N -0.257 122.592 122.820 0.049 0.000 2.024 152 A HA -0.191 4.129 4.320 -0.001 0.000 0.220 152 A C 2.170 179.775 177.584 0.035 0.000 1.164 152 A CA 1.331 53.418 52.037 0.084 0.000 0.643 152 A CB -0.271 18.766 19.000 0.061 0.000 0.806 152 A HN 0.287 nan 8.150 nan 0.000 0.451 153 M N -0.503 119.074 119.600 -0.039 0.000 2.618 153 M HA 0.051 4.530 4.480 -0.001 0.000 0.240 153 M C -0.076 176.198 176.300 -0.043 0.000 1.123 153 M CA 0.375 55.599 55.300 -0.126 0.000 1.060 153 M CB -1.168 31.364 32.600 -0.113 0.000 1.535 153 M HN 0.531 nan 8.290 nan 0.000 0.507 154 E N 0.948 121.176 120.200 0.047 0.000 2.240 154 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 154 E C -2.186 174.436 176.600 0.036 0.000 1.385 154 E CA -0.165 56.284 56.400 0.081 0.000 0.686 154 E CB -1.373 28.425 29.700 0.164 0.000 1.125 154 E HN 0.364 nan 8.360 nan 0.000 0.359 155 P HA 0.057 nan 4.420 nan 0.000 0.276 155 P C 0.100 177.405 177.300 0.007 0.000 1.252 155 P CA -0.202 62.893 63.100 -0.008 0.000 0.802 155 P CB 0.896 32.575 31.700 -0.035 0.000 1.035 156 K N -0.137 120.263 120.400 0.001 0.000 2.356 156 K HA 0.188 4.508 4.320 -0.001 0.000 0.195 156 K C 0.254 176.858 176.600 0.006 0.000 1.037 156 K CA 0.471 56.763 56.287 0.009 0.000 1.014 156 K CB 0.058 32.562 32.500 0.006 0.000 0.815 156 K HN 0.369 nan 8.250 nan 0.000 0.507 157 I N 0.585 121.149 120.570 -0.011 0.000 2.647 157 I HA 0.255 4.425 4.170 -0.001 0.000 0.295 157 I C -0.836 175.253 176.117 -0.047 0.000 1.078 157 I CA -0.543 60.747 61.300 -0.016 0.000 1.048 157 I CB 2.054 40.034 38.000 -0.035 0.000 1.239 157 I HN -0.153 nan 8.210 nan 0.000 0.421 158 M N 6.342 125.926 119.600 -0.027 0.000 2.142 158 M HA 0.516 4.995 4.480 -0.001 0.000 0.299 158 M C -1.126 175.072 176.300 -0.170 0.000 0.960 158 M CA -0.393 54.826 55.300 -0.134 0.000 0.920 158 M CB 1.597 34.199 32.600 0.003 0.000 1.541 158 M HN 0.356 nan 8.290 nan 0.000 0.429 159 L N 3.558 124.545 121.223 -0.393 0.000 2.322 159 L HA 0.642 4.982 4.340 -0.001 0.000 0.279 159 L C -1.118 175.409 176.870 -0.571 0.000 1.036 159 L CA -0.469 54.188 54.840 -0.305 0.000 0.807 159 L CB 1.170 43.053 42.059 -0.294 0.000 1.226 159 L HN 0.501 nan 8.230 nan 0.000 0.433 160 F N 0.659 120.523 119.950 -0.145 0.000 2.553 160 F HA 0.231 4.758 4.527 -0.001 0.000 0.335 160 F C -0.129 175.598 175.800 -0.122 0.000 1.148 160 F CA -0.781 57.132 58.000 -0.146 0.000 0.963 160 F CB 1.611 40.548 39.000 -0.105 0.000 1.217 160 F HN 0.357 nan 8.300 nan 0.000 0.441 161 D N 4.741 125.135 120.400 -0.010 0.000 2.456 161 D HA 0.111 4.750 4.640 -0.001 0.000 0.219 161 D C 0.037 176.376 176.300 0.065 0.000 1.126 161 D CA 0.076 54.093 54.000 0.029 0.000 0.890 161 D CB 0.357 41.174 40.800 0.029 0.000 1.025 161 D HN 0.694 nan 8.370 nan 0.000 0.511 162 E N 2.774 123.014 120.200 0.066 0.000 2.160 162 E HA -0.187 4.162 4.350 -0.001 0.000 0.180 162 E C -1.592 175.033 176.600 0.043 0.000 1.452 162 E CA -0.030 56.406 56.400 0.058 0.000 0.683 162 E CB -0.368 29.391 29.700 0.098 0.000 1.072 162 E HN 0.531 nan 8.360 nan 0.000 0.332 163 P HA -0.182 nan 4.420 nan 0.000 0.228 163 P C 1.026 178.317 177.300 -0.016 0.000 1.151 163 P CA 1.684 64.800 63.100 0.026 0.000 0.770 163 P CB 0.226 31.973 31.700 0.080 0.000 0.786 164 T N -5.197 109.336 114.554 -0.036 0.000 3.004 164 T HA 0.082 4.432 4.350 -0.001 0.000 0.266 164 T C 1.814 176.506 174.700 -0.014 0.000 0.986 164 T CA 0.625 62.702 62.100 -0.039 0.000 0.902 164 T CB -0.797 68.028 68.868 -0.072 0.000 1.118 164 T HN 0.100 nan 8.240 nan 0.000 0.522 165 S N 2.357 118.064 115.700 0.011 0.000 2.407 165 S HA -0.073 4.396 4.470 -0.001 0.000 0.235 165 S C 2.255 176.858 174.600 0.006 0.000 1.036 165 S CA 1.061 59.280 58.200 0.031 0.000 1.013 165 S CB -0.894 62.351 63.200 0.075 0.000 0.820 165 S HN 0.752 nan 8.310 nan 0.000 0.476 166 A N 1.191 124.004 122.820 -0.011 0.000 2.072 166 A HA 0.448 4.767 4.320 -0.001 0.000 0.216 166 A C 1.066 178.632 177.584 -0.029 0.000 1.156 166 A CA -0.069 51.952 52.037 -0.028 0.000 0.701 166 A CB -0.400 18.565 19.000 -0.059 0.000 0.816 166 A HN 0.533 nan 8.150 nan 0.000 0.458 167 L N 0.815 122.022 121.223 -0.026 0.000 2.452 167 L HA 0.179 4.519 4.340 -0.001 0.000 0.267 167 L C -0.292 176.569 176.870 -0.015 0.000 1.188 167 L CA -0.792 54.034 54.840 -0.022 0.000 0.821 167 L CB 0.112 42.158 42.059 -0.022 0.000 1.102 167 L HN 0.138 nan 8.230 nan 0.000 0.470 168 D N 2.421 122.814 120.400 -0.012 0.000 2.357 168 D HA 0.071 4.711 4.640 -0.001 0.000 0.242 168 D C -1.321 174.975 176.300 -0.007 0.000 1.153 168 D CA -1.413 52.583 54.000 -0.008 0.000 0.918 168 D CB 0.588 41.385 40.800 -0.005 0.000 1.181 168 D HN 0.327 nan 8.370 nan 0.000 0.435 169 P HA -0.134 nan 4.420 nan 0.000 0.223 169 P C 0.399 177.698 177.300 -0.002 0.000 1.144 169 P CA 1.098 64.196 63.100 -0.003 0.000 0.783 169 P CB 0.425 32.124 31.700 -0.002 0.000 0.771 170 E N -0.144 120.055 120.200 -0.002 0.000 2.107 170 E HA -0.024 4.326 4.350 -0.001 0.000 0.191 170 E C 1.970 178.569 176.600 -0.001 0.000 0.982 170 E CA 1.215 57.614 56.400 -0.000 0.000 0.809 170 E CB -0.630 29.071 29.700 0.001 0.000 0.756 170 E HN 0.326 nan 8.360 nan 0.000 0.459 171 M N -0.090 119.508 119.600 -0.004 0.000 2.428 171 M HA 0.090 4.570 4.480 -0.001 0.000 0.239 171 M C 1.302 177.595 176.300 -0.011 0.000 1.121 171 M CA 0.024 55.321 55.300 -0.005 0.000 1.019 171 M CB 0.720 33.316 32.600 -0.006 0.000 1.485 171 M HN -0.040 nan 8.290 nan 0.000 0.484 172 V N 0.564 120.470 119.914 -0.013 0.000 2.358 172 V HA -0.142 3.977 4.120 -0.001 0.000 0.246 172 V C 2.558 178.639 176.094 -0.023 0.000 1.047 172 V CA 2.297 64.583 62.300 -0.023 0.000 1.035 172 V CB -1.410 30.403 31.823 -0.017 0.000 0.658 172 V HN 0.620 nan 8.190 nan 0.000 0.452 173 G N 1.105 109.901 108.800 -0.007 0.000 2.514 173 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.217 173 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.217 173 G C 1.411 176.312 174.900 0.002 0.000 1.198 173 G CA 1.107 46.210 45.100 0.004 0.000 0.780 173 G HN 0.713 nan 8.290 nan 0.000 0.565 174 E N 0.235 120.436 120.200 0.000 0.000 2.209 174 E HA -0.118 4.232 4.350 -0.001 0.000 0.196 174 E C 2.359 178.956 176.600 -0.004 0.000 0.993 174 E CA 1.423 57.825 56.400 0.003 0.000 0.819 174 E CB -0.400 29.303 29.700 0.004 0.000 0.745 174 E HN 0.349 nan 8.360 nan 0.000 0.477 175 V N 1.562 121.463 119.914 -0.021 0.000 2.346 175 V HA -0.161 3.958 4.120 -0.001 0.000 0.244 175 V C 2.449 178.493 176.094 -0.083 0.000 1.037 175 V CA 1.147 63.422 62.300 -0.041 0.000 1.029 175 V CB -0.365 31.426 31.823 -0.053 0.000 0.663 175 V HN 0.257 nan 8.190 nan 0.000 0.454 176 L N -0.037 121.125 121.223 -0.103 0.000 2.141 176 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 176 L C 2.701 179.600 176.870 0.047 0.000 1.094 176 L CA 1.628 56.391 54.840 -0.129 0.000 0.763 176 L CB -0.686 41.337 42.059 -0.061 0.000 0.908 176 L HN 0.399 nan 8.230 nan 0.000 0.437 177 S N -0.006 115.718 115.700 0.040 0.000 2.359 177 S HA -0.166 4.304 4.470 -0.001 0.000 0.224 177 S C 1.989 176.619 174.600 0.050 0.000 1.035 177 S CA 1.522 59.755 58.200 0.055 0.000 1.018 177 S CB -0.159 63.061 63.200 0.033 0.000 0.876 177 S HN 0.185 nan 8.310 nan 0.000 0.448 178 V N 1.926 121.858 119.914 0.029 0.000 2.407 178 V HA -0.177 3.942 4.120 -0.001 0.000 0.248 178 V C 2.459 178.575 176.094 0.037 0.000 1.055 178 V CA 2.164 64.485 62.300 0.034 0.000 1.049 178 V CB -0.636 31.208 31.823 0.035 0.000 0.662 178 V HN 0.530 nan 8.190 nan 0.000 0.455 179 M N -0.558 119.041 119.600 -0.000 0.000 2.175 179 M HA -0.193 4.286 4.480 -0.001 0.000 0.264 179 M C 2.308 178.675 176.300 0.112 0.000 1.063 179 M CA 1.818 57.094 55.300 -0.040 0.000 1.119 179 M CB -0.442 31.994 32.600 -0.273 0.000 1.377 179 M HN 0.203 nan 8.290 nan 0.000 0.415 180 K N 0.489 120.998 120.400 0.181 0.000 2.057 180 K HA -0.243 4.076 4.320 -0.001 0.000 0.207 180 K C 2.067 178.696 176.600 0.049 0.000 1.049 180 K CA 1.630 57.983 56.287 0.110 0.000 0.931 180 K CB -0.112 32.444 32.500 0.094 0.000 0.714 180 K HN 0.331 nan 8.250 nan 0.000 0.440 181 Q N 0.434 120.265 119.800 0.051 0.000 2.124 181 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 181 Q C 2.053 178.079 176.000 0.043 0.000 0.977 181 Q CA 1.252 57.078 55.803 0.039 0.000 0.850 181 Q CB -0.053 28.708 28.738 0.038 0.000 0.901 181 Q HN 0.311 nan 8.270 nan 0.000 0.429 182 L N 0.346 121.603 121.223 0.057 0.000 2.141 182 L HA 0.015 4.355 4.340 -0.001 0.000 0.209 182 L C 2.137 179.044 176.870 0.062 0.000 1.094 182 L CA 1.958 56.842 54.840 0.072 0.000 0.763 182 L CB -0.768 41.357 42.059 0.111 0.000 0.908 182 L HN 0.262 nan 8.230 nan 0.000 0.437 183 A N -0.397 122.451 122.820 0.046 0.000 1.898 183 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 183 A C 1.968 179.560 177.584 0.014 0.000 1.181 183 A CA 1.630 53.682 52.037 0.026 0.000 0.620 183 A CB -0.717 18.277 19.000 -0.011 0.000 0.819 183 A HN 0.583 nan 8.150 nan 0.000 0.442 184 N N 0.267 118.974 118.700 0.011 0.000 2.443 184 N HA -0.109 4.631 4.740 -0.001 0.000 0.184 184 N C 1.071 176.590 175.510 0.015 0.000 1.037 184 N CA 1.085 54.139 53.050 0.007 0.000 0.896 184 N CB -0.264 38.227 38.487 0.006 0.000 0.959 184 N HN 0.676 nan 8.380 nan 0.000 0.442 185 E N -0.474 119.741 120.200 0.025 0.000 2.489 185 E HA 0.142 4.492 4.350 -0.001 0.000 0.193 185 E C 0.702 177.319 176.600 0.029 0.000 1.057 185 E CA 0.040 56.456 56.400 0.028 0.000 0.866 185 E CB 0.149 29.871 29.700 0.037 0.000 0.916 185 E HN 0.349 nan 8.360 nan 0.000 0.500 186 G N 1.981 110.798 108.800 0.028 0.000 2.141 186 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.242 186 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.242 186 G C 0.198 175.120 174.900 0.037 0.000 0.982 186 G CA 0.394 45.511 45.100 0.028 0.000 0.662 186 G HN 0.207 nan 8.290 nan 0.000 0.527 187 M N 2.544 122.175 119.600 0.051 0.000 2.219 187 M HA 0.536 5.015 4.480 -0.001 0.000 0.353 187 M C 0.773 177.114 176.300 0.069 0.000 1.304 187 M CA 0.200 55.538 55.300 0.065 0.000 1.115 187 M CB 0.347 33.002 32.600 0.092 0.000 1.664 187 M HN 0.116 nan 8.290 nan 0.000 0.459 188 T N 8.029 122.618 114.554 0.059 0.000 2.799 188 T HA 0.415 4.765 4.350 -0.001 0.000 0.296 188 T C -0.172 174.581 174.700 0.087 0.000 0.947 188 T CA 0.190 62.324 62.100 0.057 0.000 1.141 188 T CB -0.268 68.621 68.868 0.036 0.000 0.891 188 T HN 0.686 nan 8.240 nan 0.000 0.533 189 M N 2.898 122.562 119.600 0.107 0.000 2.518 189 M HA 0.566 5.046 4.480 -0.001 0.000 0.300 189 M C -1.163 175.226 176.300 0.148 0.000 1.175 189 M CA -0.985 54.420 55.300 0.176 0.000 0.890 189 M CB 2.711 35.444 32.600 0.221 0.000 1.710 189 M HN 0.199 nan 8.290 nan 0.000 0.453 190 V N 2.853 122.873 119.914 0.176 0.000 2.482 190 V HA 0.577 4.696 4.120 -0.001 0.000 0.295 190 V C -0.999 175.216 176.094 0.202 0.000 1.026 190 V CA -0.720 61.658 62.300 0.129 0.000 0.856 190 V CB 1.948 33.784 31.823 0.022 0.000 1.001 190 V HN 0.639 nan 8.190 nan 0.000 0.424 191 V N 5.505 125.528 119.914 0.181 0.000 2.483 191 V HA 0.458 4.578 4.120 -0.001 0.000 0.297 191 V C -0.214 175.955 176.094 0.124 0.000 1.027 191 V CA -0.692 61.712 62.300 0.173 0.000 0.855 191 V CB 2.108 34.003 31.823 0.121 0.000 0.995 191 V HN 0.588 nan 8.190 nan 0.000 0.424 192 V N 4.261 124.233 119.914 0.097 0.000 2.432 192 V HA 0.724 4.844 4.120 -0.001 0.000 0.275 192 V C 0.285 176.395 176.094 0.028 0.000 1.043 192 V CA 0.215 62.550 62.300 0.058 0.000 0.925 192 V CB 1.382 33.237 31.823 0.053 0.000 0.985 192 V HN 1.006 nan 8.190 nan 0.000 0.466 193 T N 2.401 116.952 114.554 -0.006 0.000 2.786 193 T HA 0.382 4.731 4.350 -0.001 0.000 0.316 193 T C -0.114 174.549 174.700 -0.061 0.000 1.503 193 T CA -0.453 61.643 62.100 -0.007 0.000 1.019 193 T CB 1.574 70.457 68.868 0.025 0.000 1.415 193 T HN 0.729 nan 8.240 nan 0.000 0.496 194 H N 0.738 119.875 119.070 0.111 0.000 2.827 194 H HA 0.279 4.834 4.556 -0.001 0.000 0.269 194 H C 0.007 175.385 175.328 0.083 0.000 1.031 194 H CA -0.046 56.075 56.048 0.122 0.000 1.202 194 H CB 0.848 30.667 29.762 0.095 0.000 1.511 194 H HN 0.469 nan 8.280 nan 0.000 0.517 195 E N 2.196 122.494 120.200 0.163 0.000 1.791 195 E HA 0.022 4.371 4.350 -0.001 0.000 0.263 195 E C 1.091 177.772 176.600 0.135 0.000 1.213 195 E CA -0.151 56.321 56.400 0.120 0.000 0.991 195 E CB 0.524 30.274 29.700 0.083 0.000 1.068 195 E HN 0.276 nan 8.360 nan 0.000 0.417 196 M N 0.306 119.938 119.600 0.055 0.000 2.446 196 M HA -0.070 4.409 4.480 -0.001 0.000 0.263 196 M C 1.809 178.057 176.300 -0.086 0.000 1.066 196 M CA 0.748 55.999 55.300 -0.082 0.000 1.087 196 M CB -0.864 31.549 32.600 -0.312 0.000 1.406 196 M HN 0.352 nan 8.290 nan 0.000 0.459 197 G N -0.697 108.109 108.800 0.009 0.000 2.421 197 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.217 197 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.217 197 G C 1.424 176.374 174.900 0.083 0.000 1.143 197 G CA 0.090 45.205 45.100 0.025 0.000 0.784 197 G HN 0.414 nan 8.290 nan 0.000 0.541 198 F N 2.236 122.188 119.950 0.004 0.000 2.206 198 F HA 0.213 4.740 4.527 -0.001 0.000 0.298 198 F C 2.721 178.550 175.800 0.047 0.000 1.090 198 F CA 1.121 59.128 58.000 0.011 0.000 1.323 198 F CB -0.114 38.882 39.000 -0.007 0.000 1.028 198 F HN 0.209 nan 8.300 nan 0.000 0.492 199 A N 1.170 124.111 122.820 0.202 0.000 1.883 199 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 199 A C 2.342 180.032 177.584 0.176 0.000 1.186 199 A CA 1.878 54.046 52.037 0.218 0.000 0.624 199 A CB -0.760 18.513 19.000 0.455 0.000 0.822 199 A HN 0.460 nan 8.150 nan 0.000 0.444 200 R N -0.602 120.040 120.500 0.237 0.000 2.083 200 R HA -0.169 4.170 4.340 -0.001 0.000 0.237 200 R C 2.371 178.693 176.300 0.037 0.000 1.137 200 R CA 1.600 57.832 56.100 0.219 0.000 0.951 200 R CB -0.448 29.939 30.300 0.146 0.000 0.851 200 R HN 0.817 nan 8.270 nan 0.000 0.434 201 E N 0.627 120.792 120.200 -0.058 0.000 2.047 201 E HA -0.125 4.224 4.350 -0.001 0.000 0.191 201 E C 1.620 178.097 176.600 -0.205 0.000 0.987 201 E CA 1.214 57.543 56.400 -0.119 0.000 0.799 201 E CB 0.299 29.924 29.700 -0.125 0.000 0.752 201 E HN 0.119 nan 8.360 nan 0.000 0.449 202 V N 0.295 119.967 119.914 -0.404 0.000 3.565 202 V HA 0.193 4.312 4.120 -0.001 0.000 0.260 202 V C 1.090 177.012 176.094 -0.287 0.000 1.231 202 V CA 0.551 62.588 62.300 -0.438 0.000 1.100 202 V CB 0.753 32.070 31.823 -0.844 0.000 0.807 202 V HN 0.293 nan 8.190 nan 0.000 0.454 203 G N 0.038 108.705 108.800 -0.221 0.000 2.378 203 G HA2 0.166 4.126 3.960 -0.001 0.000 0.255 203 G HA3 0.166 4.126 3.960 -0.001 0.000 0.255 203 G C 0.237 175.108 174.900 -0.049 0.000 1.270 203 G CA -0.160 44.889 45.100 -0.084 0.000 0.876 203 G HN 0.202 nan 8.290 nan 0.000 0.521 204 D N 0.862 121.245 120.400 -0.029 0.000 2.249 204 D HA 0.041 4.681 4.640 -0.001 0.000 0.205 204 D C 1.140 177.428 176.300 -0.019 0.000 0.962 204 D CA 0.907 54.895 54.000 -0.020 0.000 0.860 204 D CB 0.575 41.370 40.800 -0.007 0.000 0.955 204 D HN 0.369 nan 8.370 nan 0.000 0.505 205 R N -0.547 119.945 120.500 -0.014 0.000 2.680 205 R HA 0.449 4.788 4.340 -0.001 0.000 0.269 205 R C -1.830 174.454 176.300 -0.026 0.000 1.026 205 R CA -0.508 55.577 56.100 -0.024 0.000 0.889 205 R CB 2.363 32.663 30.300 0.000 0.000 1.241 205 R HN -0.281 nan 8.270 nan 0.000 0.463 206 V N 4.218 124.090 119.914 -0.070 0.000 2.540 206 V HA 0.500 4.620 4.120 -0.001 0.000 0.302 206 V C -0.651 175.424 176.094 -0.032 0.000 1.035 206 V CA -0.784 61.476 62.300 -0.068 0.000 0.873 206 V CB 1.842 33.523 31.823 -0.236 0.000 0.992 206 V HN 0.563 nan 8.190 nan 0.000 0.428 207 L N 4.835 126.069 121.223 0.018 0.000 2.298 207 L HA 0.492 4.831 4.340 -0.001 0.000 0.284 207 L C -0.854 176.039 176.870 0.038 0.000 1.013 207 L CA -0.388 54.460 54.840 0.014 0.000 0.824 207 L CB 1.427 43.489 42.059 0.006 0.000 1.221 207 L HN 0.633 nan 8.230 nan 0.000 0.418 208 F N 5.450 125.323 119.950 -0.129 0.000 2.368 208 F HA 0.430 4.956 4.527 -0.001 0.000 0.362 208 F C -0.075 175.605 175.800 -0.199 0.000 1.137 208 F CA -0.569 57.322 58.000 -0.180 0.000 1.161 208 F CB 0.471 39.371 39.000 -0.166 0.000 1.265 208 F HN 0.364 nan 8.300 nan 0.000 0.530 209 M N 5.454 124.679 119.600 -0.625 0.000 2.233 209 M HA 0.249 4.728 4.480 -0.001 0.000 0.355 209 M C -1.002 174.778 176.300 -0.867 0.000 1.191 209 M CA -0.188 54.743 55.300 -0.615 0.000 1.101 209 M CB 1.209 33.599 32.600 -0.349 0.000 1.592 209 M HN 0.489 nan 8.290 nan 0.000 0.461 210 D N 1.814 121.816 120.400 -0.662 0.000 2.613 210 D HA 0.265 4.904 4.640 -0.001 0.000 0.230 210 D C 0.167 176.340 176.300 -0.211 0.000 1.365 210 D CA 0.322 54.021 54.000 -0.502 0.000 0.976 210 D CB 1.499 41.916 40.800 -0.639 0.000 1.415 210 D HN 0.895 nan 8.370 nan 0.000 0.589 211 G N 2.494 111.210 108.800 -0.139 0.000 2.273 211 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.280 211 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.280 211 G C 1.050 175.865 174.900 -0.141 0.000 1.047 211 G CA 0.864 45.922 45.100 -0.070 0.000 0.869 211 G HN 1.557 nan 8.290 nan 0.000 0.502 212 G N -2.712 105.957 108.800 -0.219 0.000 2.143 212 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.249 212 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.249 212 G C 0.117 174.701 174.900 -0.527 0.000 0.981 212 G CA 0.920 45.801 45.100 -0.364 0.000 0.665 212 G HN 1.493 nan 8.290 nan 0.000 0.528 213 Y N -1.161 118.995 120.300 -0.239 0.000 2.553 213 Y HA 0.642 5.192 4.550 -0.001 0.000 0.347 213 Y C 0.568 176.277 175.900 -0.319 0.000 1.019 213 Y CA -1.350 56.598 58.100 -0.253 0.000 1.032 213 Y CB 1.407 39.741 38.460 -0.210 0.000 1.284 213 Y HN 0.044 nan 8.280 nan 0.000 0.466 214 I N 3.793 124.298 120.570 -0.110 0.000 2.269 214 I HA 0.070 4.239 4.170 -0.001 0.000 0.293 214 I C 0.287 176.299 176.117 -0.175 0.000 1.106 214 I CA 0.039 61.222 61.300 -0.196 0.000 1.248 214 I CB 0.427 38.313 38.000 -0.190 0.000 1.444 214 I HN 0.672 nan 8.210 nan 0.000 0.497 215 I N 4.099 124.537 120.570 -0.220 0.000 2.315 215 I HA -0.085 4.084 4.170 -0.001 0.000 0.248 215 I C 1.073 177.056 176.117 -0.223 0.000 1.117 215 I CA 1.352 62.529 61.300 -0.205 0.000 1.404 215 I CB -0.212 37.763 38.000 -0.042 0.000 1.071 215 I HN 0.579 nan 8.210 nan 0.000 0.419 216 E N -0.477 119.729 120.200 0.010 0.000 2.392 216 E HA 0.355 4.704 4.350 -0.001 0.000 0.279 216 E C -1.031 175.593 176.600 0.040 0.000 0.964 216 E CA -0.629 55.793 56.400 0.036 0.000 0.777 216 E CB 1.758 31.539 29.700 0.135 0.000 1.249 216 E HN -0.022 nan 8.360 nan 0.000 0.449 217 E N 1.370 121.578 120.200 0.015 0.000 2.356 217 E HA 0.680 5.030 4.350 -0.001 0.000 0.275 217 E C -1.221 175.365 176.600 -0.024 0.000 0.904 217 E CA -0.566 55.827 56.400 -0.012 0.000 0.757 217 E CB 2.026 31.711 29.700 -0.024 0.000 1.232 217 E HN 0.728 nan 8.360 nan 0.000 0.442 218 G N 2.348 111.118 108.800 -0.050 0.000 2.328 218 G HA2 0.078 4.038 3.960 -0.001 0.000 0.299 218 G HA3 0.078 4.038 3.960 -0.001 0.000 0.299 218 G C -1.278 173.565 174.900 -0.095 0.000 1.435 218 G CA -0.956 44.108 45.100 -0.060 0.000 0.865 218 G HN 0.357 nan 8.290 nan 0.000 0.601 219 K N 1.041 121.395 120.400 -0.076 0.000 2.469 219 K HA 0.096 4.416 4.320 -0.001 0.000 0.274 219 K C -1.526 174.982 176.600 -0.152 0.000 0.983 219 K CA -0.681 55.556 56.287 -0.082 0.000 0.974 219 K CB 1.251 33.723 32.500 -0.047 0.000 0.913 219 K HN 0.078 nan 8.250 nan 0.000 0.493 220 P HA -0.309 nan 4.420 nan 0.000 0.216 220 P C 1.241 178.439 177.300 -0.170 0.000 1.167 220 P CA 1.624 64.555 63.100 -0.280 0.000 0.914 220 P CB 0.061 31.765 31.700 0.007 0.000 0.793 221 E N -0.061 120.144 120.200 0.008 0.000 2.049 221 E HA -0.258 4.091 4.350 -0.001 0.000 0.198 221 E C 1.417 178.030 176.600 0.022 0.000 1.007 221 E CA 1.851 58.291 56.400 0.067 0.000 0.809 221 E CB -1.526 28.200 29.700 0.044 0.000 0.749 221 E HN 0.242 nan 8.360 nan 0.000 0.450 222 D N 1.149 121.528 120.400 -0.035 0.000 2.117 222 D HA -0.088 4.552 4.640 -0.001 0.000 0.197 222 D C 2.225 178.485 176.300 -0.066 0.000 0.987 222 D CA 0.766 54.743 54.000 -0.039 0.000 0.829 222 D CB -0.363 40.410 40.800 -0.043 0.000 0.961 222 D HN 0.183 nan 8.370 nan 0.000 0.460 223 L N -0.656 120.468 121.223 -0.165 0.000 2.131 223 L HA -0.076 4.264 4.340 -0.001 0.000 0.206 223 L C 1.848 178.628 176.870 -0.149 0.000 1.087 223 L CA 0.814 55.526 54.840 -0.212 0.000 0.767 223 L CB 0.008 41.859 42.059 -0.347 0.000 0.917 223 L HN -0.127 nan 8.230 nan 0.000 0.441 224 F N -0.115 119.828 119.950 -0.012 0.000 2.179 224 F HA -0.097 4.429 4.527 -0.001 0.000 0.292 224 F C 2.297 178.085 175.800 -0.021 0.000 1.089 224 F CA 0.801 58.786 58.000 -0.024 0.000 1.295 224 F CB -0.693 38.306 39.000 -0.002 0.000 1.041 224 F HN 0.121 nan 8.300 nan 0.000 0.487 225 D N -0.031 120.481 120.400 0.187 0.000 2.183 225 D HA -0.026 4.613 4.640 -0.001 0.000 0.205 225 D C 1.085 177.420 176.300 0.060 0.000 0.962 225 D CA 0.773 54.841 54.000 0.113 0.000 0.849 225 D CB -0.126 40.732 40.800 0.097 0.000 0.978 225 D HN 0.333 nan 8.370 nan 0.000 0.488 226 R N 0.711 121.230 120.500 0.032 0.000 2.701 226 R HA 0.302 4.642 4.340 -0.001 0.000 0.281 226 R C -2.893 173.400 176.300 -0.012 0.000 1.367 226 R CA -1.192 54.913 56.100 0.008 0.000 1.510 226 R CB 0.508 30.810 30.300 0.003 0.000 1.306 226 R HN -0.096 nan 8.270 nan 0.000 0.682 227 P HA -0.014 nan 4.420 nan 0.000 0.267 227 P C -0.220 177.059 177.300 -0.035 0.000 1.200 227 P CA 0.070 63.152 63.100 -0.030 0.000 0.772 227 P CB 1.152 32.824 31.700 -0.048 0.000 0.855 228 Q N 0.151 119.928 119.800 -0.038 0.000 2.349 228 Q HA 0.064 4.404 4.340 -0.001 0.000 0.209 228 Q C 0.639 176.508 176.000 -0.218 0.000 0.920 228 Q CA 1.090 56.814 55.803 -0.132 0.000 0.901 228 Q CB 0.017 28.644 28.738 -0.184 0.000 1.021 228 Q HN 0.643 nan 8.270 nan 0.000 0.519 229 H N 0.678 119.730 119.070 -0.029 0.000 2.502 229 H HA 0.124 4.680 4.556 -0.001 0.000 0.327 229 H C 0.447 175.761 175.328 -0.023 0.000 1.099 229 H CA -0.148 55.893 56.048 -0.013 0.000 1.323 229 H CB 1.732 31.505 29.762 0.018 0.000 1.450 229 H HN 0.012 nan 8.280 nan 0.000 0.502 230 E N 2.176 122.429 120.200 0.088 0.000 2.204 230 E HA -0.130 4.219 4.350 -0.001 0.000 0.195 230 E C 2.149 178.791 176.600 0.069 0.000 0.990 230 E CA 0.731 57.163 56.400 0.054 0.000 0.821 230 E CB 0.075 29.802 29.700 0.045 0.000 0.750 230 E HN 0.515 nan 8.360 nan 0.000 0.477 231 R N -0.602 119.971 120.500 0.122 0.000 2.115 231 R HA -0.075 4.265 4.340 -0.001 0.000 0.230 231 R C 1.725 178.045 176.300 0.032 0.000 1.111 231 R CA 1.707 57.904 56.100 0.162 0.000 0.976 231 R CB -0.128 30.331 30.300 0.265 0.000 0.870 231 R HN 0.132 nan 8.270 nan 0.000 0.445 232 T N 0.831 115.285 114.554 -0.167 0.000 2.777 232 T HA -0.068 4.281 4.350 -0.001 0.000 0.266 232 T C 1.504 176.045 174.700 -0.266 0.000 1.040 232 T CA 1.430 63.155 62.100 -0.625 0.000 1.141 232 T CB -0.011 68.605 68.868 -0.420 0.000 0.868 232 T HN 0.341 nan 8.240 nan 0.000 0.444 233 K N 1.435 121.772 120.400 -0.105 0.000 2.057 233 K HA 0.104 4.424 4.320 -0.001 0.000 0.206 233 K C 2.729 179.307 176.600 -0.036 0.000 1.050 233 K CA 1.075 57.327 56.287 -0.058 0.000 0.935 233 K CB -0.313 32.173 32.500 -0.023 0.000 0.715 233 K HN 0.263 nan 8.250 nan 0.000 0.439 234 A N 1.415 124.241 122.820 0.009 0.000 1.883 234 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 234 A C 2.058 179.680 177.584 0.063 0.000 1.186 234 A CA 1.457 53.523 52.037 0.048 0.000 0.624 234 A CB -0.794 18.263 19.000 0.095 0.000 0.822 234 A HN 0.397 nan 8.150 nan 0.000 0.444 235 F N 0.421 120.336 119.950 -0.059 0.000 2.146 235 F HA -0.097 4.430 4.527 -0.001 0.000 0.298 235 F C 1.888 177.637 175.800 -0.086 0.000 1.096 235 F CA 1.688 59.677 58.000 -0.019 0.000 1.275 235 F CB -0.149 38.876 39.000 0.042 0.000 1.008 235 F HN 0.133 nan 8.300 nan 0.000 0.480 236 L N 0.105 121.215 121.223 -0.188 0.000 2.093 236 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 236 L C 2.669 179.200 176.870 -0.566 0.000 1.085 236 L CA 1.351 55.959 54.840 -0.387 0.000 0.755 236 L CB -0.980 40.948 42.059 -0.219 0.000 0.904 236 L HN 0.311 nan 8.230 nan 0.000 0.435 237 S N -0.578 114.928 115.700 -0.325 0.000 2.474 237 S HA -0.131 4.339 4.470 -0.001 0.000 0.235 237 S C 1.714 176.243 174.600 -0.117 0.000 0.997 237 S CA 0.661 58.742 58.200 -0.198 0.000 0.949 237 S CB -0.213 62.964 63.200 -0.039 0.000 0.766 237 S HN 0.437 nan 8.310 nan 0.000 0.517 238 K N 0.448 120.729 120.400 -0.197 0.000 2.379 238 K HA 0.268 4.588 4.320 -0.001 0.000 0.194 238 K C 1.338 177.840 176.600 -0.163 0.000 1.031 238 K CA 0.321 56.528 56.287 -0.134 0.000 1.037 238 K CB 0.068 32.498 32.500 -0.117 0.000 0.824 238 K HN 0.222 nan 8.250 nan 0.000 0.516 239 V N 1.573 121.306 119.914 -0.302 0.000 3.217 239 V HA -0.047 4.072 4.120 -0.001 0.000 0.264 239 V C 0.661 176.791 176.094 0.060 0.000 1.135 239 V CA 0.968 63.141 62.300 -0.211 0.000 1.142 239 V CB -0.404 31.221 31.823 -0.331 0.000 0.754 239 V HN 0.055 nan 8.190 nan 0.000 0.484 240 F N 0.000 119.878 119.950 -0.120 0.000 2.286 240 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 240 F CA 0.000 57.950 58.000 -0.083 0.000 1.383 240 F CB 0.000 38.958 39.000 -0.070 0.000 1.145 240 F HN 0.000 nan 8.300 nan 0.000 0.574