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 2q0h_1_B DATA FIRST_RESID -1 DATA SEQUENCE LQMIDVHQLK KSFGSLEVLK GINVHIREGE VVVVIGPSGS GKSTFLRCLN DATA SEQUENCE LLEDFDEGEI IIDGINLKAK DTNLNKVREE VGMVFQRFNL FPHMTVLNNI DATA SEQUENCE TLAPMKVRKW PREKAEAKAM ELLDKVGLKD KAHAYPDSLS GGQAQRVAIA DATA SEQUENCE RALAMEPKIM LFDEPTSALD PEMVGEVLSV MKQLANEGMT MVVVTHEMGF DATA SEQUENCE AREVGDRVLF MDGGYIIEEG KPEDLFDRPQ HERTKAFLSK VF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.897 176.870 0.046 0.000 1.165 -1 L CA 0.000 54.860 54.840 0.034 0.000 0.813 -1 L CB 0.000 42.076 42.059 0.028 0.000 0.961 0 Q N -0.247 119.580 119.800 0.046 0.000 2.554 0 Q HA -0.182 4.169 4.340 0.017 0.000 0.224 0 Q C 0.159 176.188 176.000 0.049 0.000 1.291 0 Q CA 0.502 56.341 55.803 0.060 0.000 0.526 0 Q CB -0.154 28.640 28.738 0.093 0.000 0.663 0 Q HN 0.333 nan 8.270 nan 0.000 0.319 1 M N 4.338 123.962 119.600 0.039 0.000 2.098 1 M HA 0.240 4.731 4.480 0.017 0.000 0.262 1 M C 0.260 176.569 176.300 0.013 0.000 1.072 1 M CA 1.960 57.275 55.300 0.024 0.000 1.133 1 M CB 0.490 33.102 32.600 0.021 0.000 1.344 1 M HN 0.525 nan 8.290 nan 0.000 0.414 2 I N 0.405 120.981 120.570 0.011 0.000 2.418 2 I HA 0.264 4.445 4.170 0.017 0.000 0.287 2 I C -1.090 175.007 176.117 -0.035 0.000 1.008 2 I CA -0.791 60.499 61.300 -0.017 0.000 1.104 2 I CB 1.574 39.558 38.000 -0.028 0.000 1.264 2 I HN 0.007 nan 8.210 nan 0.000 0.438 3 D N 6.303 126.674 120.400 -0.049 0.000 2.492 3 D HA 0.471 5.122 4.640 0.017 0.000 0.248 3 D C -1.316 174.909 176.300 -0.124 0.000 1.101 3 D CA -0.269 53.668 54.000 -0.104 0.000 0.840 3 D CB 2.430 43.285 40.800 0.091 0.000 1.209 3 D HN 0.133 nan 8.370 nan 0.000 0.524 4 V N 4.797 124.524 119.914 -0.310 0.000 2.398 4 V HA 0.214 4.344 4.120 0.017 0.000 0.282 4 V C -0.768 175.236 176.094 -0.150 0.000 1.014 4 V CA -0.732 61.472 62.300 -0.160 0.000 0.838 4 V CB 1.118 32.879 31.823 -0.104 0.000 1.018 4 V HN 0.505 nan 8.190 nan 0.000 0.432 5 H N 4.070 123.072 119.070 -0.113 0.000 2.562 5 H HA 0.339 4.905 4.556 0.017 0.000 0.314 5 H C 0.685 175.997 175.328 -0.026 0.000 1.079 5 H CA -0.398 55.639 56.048 -0.018 0.000 1.349 5 H CB 0.826 30.608 29.762 0.033 0.000 1.432 5 H HN 0.778 nan 8.280 nan 0.000 0.479 6 Q N 0.931 120.771 119.800 0.065 0.000 2.386 6 Q HA -0.246 4.104 4.340 0.017 0.000 0.371 6 Q C -0.746 175.262 176.000 0.013 0.000 1.309 6 Q CA 0.021 55.846 55.803 0.037 0.000 1.175 6 Q CB -1.237 27.539 28.738 0.064 0.000 1.352 6 Q HN 0.383 nan 8.270 nan 0.000 0.326 7 L N 1.234 122.433 121.223 -0.040 0.000 2.360 7 L HA 0.266 4.617 4.340 0.017 0.000 0.276 7 L C -0.389 176.449 176.870 -0.053 0.000 1.121 7 L CA 0.676 55.473 54.840 -0.072 0.000 0.845 7 L CB 0.761 42.740 42.059 -0.133 0.000 1.143 7 L HN 0.300 nan 8.230 nan 0.000 0.452 8 K N 4.126 124.522 120.400 -0.007 0.000 2.378 8 K HA 0.582 4.913 4.320 0.017 0.000 0.252 8 K C -1.318 175.276 176.600 -0.010 0.000 0.931 8 K CA -1.092 55.176 56.287 -0.031 0.000 0.794 8 K CB 2.201 34.687 32.500 -0.022 0.000 1.181 8 K HN 0.368 nan 8.250 nan 0.000 0.425 9 K N 0.709 121.064 120.400 -0.074 0.000 2.468 9 K HA 0.468 4.798 4.320 0.017 0.000 0.252 9 K C -1.580 174.900 176.600 -0.200 0.000 0.932 9 K CA -0.383 55.825 56.287 -0.133 0.000 0.794 9 K CB 2.161 34.569 32.500 -0.153 0.000 1.241 9 K HN 0.446 nan 8.250 nan 0.000 0.428 10 S N 2.960 118.503 115.700 -0.262 0.000 2.547 10 S HA 0.554 5.035 4.470 0.017 0.000 0.281 10 S C -1.625 172.802 174.600 -0.288 0.000 1.118 10 S CA -0.558 57.518 58.200 -0.206 0.000 0.947 10 S CB 0.385 63.531 63.200 -0.091 0.000 1.053 10 S HN 0.440 nan 8.310 nan 0.000 0.482 11 F N 3.189 123.140 119.950 0.002 0.000 2.300 11 F HA 0.554 5.093 4.527 0.021 0.000 0.364 11 F C 1.239 177.039 175.800 -0.000 0.000 1.090 11 F CA 0.465 58.467 58.000 0.003 0.000 1.200 11 F CB 0.372 39.375 39.000 0.004 0.000 1.493 11 F HN 0.934 nan 8.300 nan 0.000 0.518 12 G N 1.861 110.745 108.800 0.140 0.000 2.552 12 G HA2 -0.294 3.676 3.960 0.017 0.000 0.267 12 G HA3 -0.294 3.676 3.960 0.017 0.000 0.267 12 G C 0.720 175.650 174.900 0.050 0.000 1.174 12 G CA 0.103 45.254 45.100 0.085 0.000 0.955 12 G HN 0.851 nan 8.290 nan 0.000 0.546 13 S N -0.234 115.494 115.700 0.047 0.000 2.574 13 S HA 0.604 5.085 4.470 0.017 0.000 0.242 13 S C 0.120 174.739 174.600 0.033 0.000 0.982 13 S CA 0.740 58.958 58.200 0.029 0.000 0.977 13 S CB 0.806 64.021 63.200 0.024 0.000 0.814 13 S HN 1.457 nan 8.310 nan 0.000 0.464 14 L N 2.352 123.607 121.223 0.054 0.000 2.295 14 L HA 0.525 4.875 4.340 0.017 0.000 0.281 14 L C -0.302 176.594 176.870 0.044 0.000 1.018 14 L CA -0.612 54.264 54.840 0.059 0.000 0.841 14 L CB 1.227 43.342 42.059 0.093 0.000 1.218 14 L HN 0.296 nan 8.230 nan 0.000 0.424 15 E N 3.391 123.593 120.200 0.003 0.000 2.129 15 E HA 0.185 4.545 4.350 0.017 0.000 0.283 15 E C 0.132 176.704 176.600 -0.046 0.000 1.080 15 E CA -0.234 56.141 56.400 -0.041 0.000 0.867 15 E CB 0.991 30.652 29.700 -0.064 0.000 1.056 15 E HN 0.678 nan 8.360 nan 0.000 0.404 16 V N 5.196 125.082 119.914 -0.048 0.000 2.341 16 V HA -0.040 4.091 4.120 0.017 0.000 0.240 16 V C 0.920 176.952 176.094 -0.103 0.000 1.035 16 V CA 0.700 62.986 62.300 -0.023 0.000 1.033 16 V CB -0.038 31.819 31.823 0.057 0.000 0.678 16 V HN 0.650 nan 8.190 nan 0.000 0.464 17 L N 1.157 122.300 121.223 -0.133 0.000 2.272 17 L HA 0.329 4.680 4.340 0.017 0.000 0.284 17 L C 0.601 177.316 176.870 -0.258 0.000 1.045 17 L CA -0.151 54.576 54.840 -0.188 0.000 0.842 17 L CB 0.935 42.920 42.059 -0.124 0.000 1.224 17 L HN 0.124 nan 8.230 nan 0.000 0.430 18 K N 2.580 122.710 120.400 -0.451 0.000 2.743 18 K HA 0.170 4.500 4.320 0.017 0.000 0.219 18 K C 0.536 176.854 176.600 -0.470 0.000 1.003 18 K CA 0.083 56.007 56.287 -0.606 0.000 1.156 18 K CB -0.091 31.683 32.500 -1.210 0.000 0.932 18 K HN 0.810 nan 8.250 nan 0.000 0.490 19 G N 1.896 110.547 108.800 -0.248 0.000 3.391 19 G HA2 -0.157 3.814 3.960 0.017 0.000 0.683 19 G HA3 -0.157 3.814 3.960 0.017 0.000 0.683 19 G C -0.524 174.348 174.900 -0.047 0.000 1.071 19 G CA -0.414 44.636 45.100 -0.083 0.000 0.904 19 G HN 0.327 nan 8.290 nan 0.000 0.452 20 I N -0.740 119.774 120.570 -0.094 0.000 2.730 20 I HA 0.750 4.930 4.170 0.017 0.000 0.298 20 I C -0.813 175.231 176.117 -0.121 0.000 1.089 20 I CA -1.439 59.788 61.300 -0.121 0.000 1.041 20 I CB 2.516 40.350 38.000 -0.276 0.000 1.235 20 I HN 0.286 nan 8.210 nan 0.000 0.423 21 N N 4.494 123.132 118.700 -0.104 0.000 2.342 21 N HA 0.680 5.430 4.740 0.017 0.000 0.293 21 N C -1.324 174.120 175.510 -0.111 0.000 1.026 21 N CA -0.394 52.597 53.050 -0.097 0.000 0.857 21 N CB 2.965 41.439 38.487 -0.021 0.000 1.256 21 N HN 0.455 nan 8.380 nan 0.000 0.484 22 V N 2.109 121.890 119.914 -0.222 0.000 2.932 22 V HA 0.336 4.466 4.120 0.017 0.000 0.307 22 V C -1.424 174.404 176.094 -0.443 0.000 1.147 22 V CA -0.695 61.507 62.300 -0.163 0.000 0.951 22 V CB 2.178 33.961 31.823 -0.067 0.000 1.031 22 V HN 0.699 nan 8.190 nan 0.000 0.426 23 H N 3.798 122.856 119.070 -0.021 0.000 3.013 23 H HA 0.685 5.252 4.556 0.018 0.000 0.326 23 H C -0.907 174.427 175.328 0.010 0.000 0.973 23 H CA -0.296 55.746 56.048 -0.008 0.000 1.369 23 H CB 1.534 31.276 29.762 -0.033 0.000 1.598 23 H HN 0.513 nan 8.280 nan 0.000 0.518 24 I N 4.013 124.631 120.570 0.081 0.000 2.389 24 I HA 0.411 4.591 4.170 0.017 0.000 0.288 24 I C -0.059 176.094 176.117 0.059 0.000 0.999 24 I CA -0.882 60.457 61.300 0.066 0.000 1.129 24 I CB 1.473 39.504 38.000 0.051 0.000 1.288 24 I HN 0.494 nan 8.210 nan 0.000 0.444 25 R N 4.189 124.722 120.500 0.055 0.000 2.573 25 R HA 0.425 4.776 4.340 0.017 0.000 0.272 25 R C -0.111 176.211 176.300 0.037 0.000 1.009 25 R CA -0.877 55.251 56.100 0.046 0.000 1.059 25 R CB 1.112 31.436 30.300 0.041 0.000 1.112 25 R HN 0.417 nan 8.270 nan 0.000 0.517 26 E N 0.610 120.829 120.200 0.032 0.000 2.694 26 E HA -0.100 4.260 4.350 0.017 0.000 0.250 26 E C 0.651 177.268 176.600 0.029 0.000 0.963 26 E CA 2.006 58.424 56.400 0.029 0.000 0.949 26 E CB 0.473 30.189 29.700 0.026 0.000 0.911 26 E HN 0.901 nan 8.360 nan 0.000 0.500 27 G N 4.170 112.989 108.800 0.031 0.000 2.194 27 G HA2 -0.250 3.721 3.960 0.017 0.000 0.236 27 G HA3 -0.250 3.721 3.960 0.017 0.000 0.236 27 G C 0.203 175.123 174.900 0.033 0.000 0.987 27 G CA 0.206 45.324 45.100 0.031 0.000 0.635 27 G HN 0.553 nan 8.290 nan 0.000 0.520 28 E N -0.053 120.169 120.200 0.037 0.000 2.354 28 E HA 0.468 4.829 4.350 0.017 0.000 0.269 28 E C -0.374 176.259 176.600 0.055 0.000 1.036 28 E CA -0.295 56.129 56.400 0.041 0.000 0.876 28 E CB 1.977 31.703 29.700 0.042 0.000 1.009 28 E HN 0.093 nan 8.360 nan 0.000 0.416 29 V N 4.154 124.100 119.914 0.054 0.000 2.304 29 V HA 0.154 4.284 4.120 0.017 0.000 0.278 29 V C -0.392 175.752 176.094 0.082 0.000 1.018 29 V CA -0.597 61.750 62.300 0.078 0.000 0.814 29 V CB 1.359 33.213 31.823 0.051 0.000 1.021 29 V HN 0.359 nan 8.190 nan 0.000 0.440 30 V N 5.997 125.974 119.914 0.104 0.000 2.370 30 V HA 0.416 4.546 4.120 0.017 0.000 0.279 30 V C 0.096 176.274 176.094 0.140 0.000 1.029 30 V CA -0.524 61.838 62.300 0.102 0.000 0.870 30 V CB 1.953 33.831 31.823 0.093 0.000 0.984 30 V HN 0.548 nan 8.190 nan 0.000 0.451 31 V N 6.061 126.061 119.914 0.144 0.000 2.439 31 V HA 0.403 4.534 4.120 0.017 0.000 0.282 31 V C -0.035 176.144 176.094 0.141 0.000 1.039 31 V CA -0.416 61.995 62.300 0.185 0.000 0.913 31 V CB 1.853 33.825 31.823 0.247 0.000 0.983 31 V HN 0.596 nan 8.190 nan 0.000 0.460 32 V N 6.796 126.792 119.914 0.137 0.000 2.378 32 V HA 0.529 4.660 4.120 0.017 0.000 0.288 32 V C -0.105 176.044 176.094 0.092 0.000 1.016 32 V CA -0.352 62.003 62.300 0.092 0.000 0.840 32 V CB 1.316 33.200 31.823 0.101 0.000 0.994 32 V HN 0.791 nan 8.190 nan 0.000 0.431 33 I N 1.995 122.611 120.570 0.077 0.000 2.910 33 I HA 1.123 5.303 4.170 0.017 0.000 0.310 33 I C 0.157 176.181 176.117 -0.155 0.000 1.043 33 I CA -0.676 60.674 61.300 0.083 0.000 1.053 33 I CB 2.526 40.683 38.000 0.263 0.000 1.242 33 I HN 0.752 nan 8.210 nan 0.000 0.452 34 G N 2.293 110.850 108.800 -0.405 0.000 2.352 34 G HA2 0.272 4.242 3.960 0.017 0.000 0.305 34 G HA3 0.272 4.242 3.960 0.017 0.000 0.305 34 G C -3.391 171.241 174.900 -0.445 0.000 1.537 34 G CA -0.817 43.817 45.100 -0.776 0.000 0.959 34 G HN 0.611 nan 8.290 nan 0.000 0.668 35 P HA 0.303 nan 4.420 nan 0.000 0.271 35 P C 0.682 178.051 177.300 0.114 0.000 1.233 35 P CA 0.124 63.367 63.100 0.238 0.000 0.789 35 P CB 0.857 32.719 31.700 0.271 0.000 0.951 36 S N -0.746 115.051 115.700 0.161 0.000 2.562 36 S HA 0.401 4.881 4.470 0.017 0.000 0.281 36 S C 1.025 175.665 174.600 0.068 0.000 1.333 36 S CA 0.247 58.510 58.200 0.105 0.000 1.052 36 S CB -0.617 62.651 63.200 0.113 0.000 0.884 36 S HN 1.006 nan 8.310 nan 0.000 0.506 37 G N 1.477 110.306 108.800 0.048 0.000 2.341 37 G HA2 -0.169 3.802 3.960 0.017 0.000 0.278 37 G HA3 -0.169 3.802 3.960 0.017 0.000 0.278 37 G C 0.234 175.137 174.900 0.006 0.000 1.111 37 G CA 0.012 45.133 45.100 0.035 0.000 0.982 37 G HN 0.945 nan 8.290 nan 0.000 0.502 38 S N -1.258 114.430 115.700 -0.020 0.000 2.733 38 S HA 0.468 4.949 4.470 0.017 0.000 0.247 38 S C 1.810 176.362 174.600 -0.080 0.000 1.043 38 S CA 1.066 59.218 58.200 -0.081 0.000 1.066 38 S CB 0.874 63.980 63.200 -0.158 0.000 1.045 38 S HN 2.271 nan 8.310 nan 0.000 0.586 39 G N 2.428 111.217 108.800 -0.017 0.000 2.141 39 G HA2 -0.263 3.708 3.960 0.017 0.000 0.231 39 G HA3 -0.263 3.708 3.960 0.017 0.000 0.231 39 G C 0.754 175.685 174.900 0.052 0.000 0.984 39 G CA 0.505 45.614 45.100 0.016 0.000 0.660 39 G HN 0.436 nan 8.290 nan 0.000 0.525 40 K N 0.462 120.884 120.400 0.035 0.000 2.009 40 K HA -0.043 4.287 4.320 0.017 0.000 0.210 40 K C 2.632 179.314 176.600 0.137 0.000 1.049 40 K CA 1.710 58.047 56.287 0.083 0.000 0.929 40 K CB -0.340 32.184 32.500 0.041 0.000 0.714 40 K HN 0.303 nan 8.250 nan 0.000 0.440 41 S N 0.627 116.387 115.700 0.101 0.000 2.356 41 S HA -0.119 4.361 4.470 0.017 0.000 0.223 41 S C 2.083 176.752 174.600 0.115 0.000 1.032 41 S CA 1.734 59.992 58.200 0.097 0.000 1.005 41 S CB -0.392 62.869 63.200 0.101 0.000 0.867 41 S HN 0.352 nan 8.310 nan 0.000 0.449 42 T N 2.056 116.700 114.554 0.150 0.000 2.665 42 T HA -0.142 4.219 4.350 0.017 0.000 0.268 42 T C 1.437 176.226 174.700 0.149 0.000 1.035 42 T CA 1.470 63.675 62.100 0.175 0.000 1.151 42 T CB -0.524 68.460 68.868 0.193 0.000 0.862 42 T HN 0.404 nan 8.240 nan 0.000 0.438 43 F N 1.874 121.819 119.950 -0.009 0.000 2.095 43 F HA -0.056 4.482 4.527 0.017 0.000 0.298 43 F C 1.954 177.729 175.800 -0.042 0.000 1.104 43 F CA 1.006 58.978 58.000 -0.047 0.000 1.232 43 F CB -0.713 38.247 39.000 -0.067 0.000 0.987 43 F HN 0.075 nan 8.300 nan 0.000 0.475 44 L N -0.087 121.011 121.223 -0.208 0.000 2.046 44 L HA -0.211 4.139 4.340 0.017 0.000 0.208 44 L C 2.642 179.383 176.870 -0.214 0.000 1.077 44 L CA 1.527 56.178 54.840 -0.316 0.000 0.747 44 L CB -0.682 41.267 42.059 -0.183 0.000 0.896 44 L HN 0.076 nan 8.230 nan 0.000 0.432 45 R N -0.983 119.475 120.500 -0.070 0.000 2.120 45 R HA -0.142 4.209 4.340 0.017 0.000 0.234 45 R C 2.362 178.657 176.300 -0.008 0.000 1.123 45 R CA 1.411 57.514 56.100 0.004 0.000 0.975 45 R CB -0.647 29.709 30.300 0.094 0.000 0.866 45 R HN 0.419 nan 8.270 nan 0.000 0.446 46 C N 0.642 119.918 119.300 -0.039 0.000 2.453 46 C HA -0.012 4.458 4.460 0.017 0.000 0.277 46 C C 2.520 177.463 174.990 -0.079 0.000 1.262 46 C CA 0.453 59.473 59.018 0.003 0.000 1.718 46 C CB -0.772 26.960 27.740 -0.014 0.000 2.031 46 C HN 0.440 nan 8.230 nan 0.000 0.480 47 L N 0.776 121.849 121.223 -0.251 0.000 2.191 47 L HA -0.119 4.232 4.340 0.017 0.000 0.212 47 L C 1.900 178.683 176.870 -0.146 0.000 1.103 47 L CA 1.342 56.029 54.840 -0.256 0.000 0.769 47 L CB -0.697 41.108 42.059 -0.424 0.000 0.908 47 L HN 0.551 nan 8.230 nan 0.000 0.438 48 N N 0.260 118.889 118.700 -0.118 0.000 2.279 48 N HA 0.106 4.856 4.740 0.017 0.000 0.226 48 N C 0.771 176.274 175.510 -0.012 0.000 1.126 48 N CA -0.135 52.873 53.050 -0.071 0.000 0.846 48 N CB 0.369 38.805 38.487 -0.084 0.000 1.050 48 N HN 0.182 nan 8.380 nan 0.000 0.502 49 L N -0.210 121.021 121.223 0.012 0.000 4.668 49 L HA -0.311 4.040 4.340 0.017 0.000 0.439 49 L C 1.093 177.990 176.870 0.046 0.000 1.120 49 L CA 0.269 55.135 54.840 0.043 0.000 0.961 49 L CB -1.247 40.829 42.059 0.029 0.000 1.918 49 L HN 0.429 nan 8.230 nan 0.000 0.926 50 L N -0.607 120.646 121.223 0.050 0.000 2.291 50 L HA -0.027 4.324 4.340 0.017 0.000 0.214 50 L C 1.140 178.058 176.870 0.080 0.000 1.120 50 L CA 1.166 56.046 54.840 0.068 0.000 0.799 50 L CB 0.026 42.142 42.059 0.095 0.000 0.925 50 L HN 0.328 nan 8.230 nan 0.000 0.446 51 E N -0.911 119.343 120.200 0.089 0.000 2.429 51 E HA 0.132 4.492 4.350 0.017 0.000 0.276 51 E C -1.399 175.258 176.600 0.095 0.000 0.953 51 E CA -0.736 55.727 56.400 0.105 0.000 0.787 51 E CB 1.824 31.614 29.700 0.150 0.000 1.307 51 E HN 0.000 nan 8.360 nan 0.000 0.458 52 D N 2.015 122.440 120.400 0.041 0.000 2.193 52 D HA 0.244 4.895 4.640 0.017 0.000 0.249 52 D C -0.921 175.370 176.300 -0.014 0.000 1.034 52 D CA -0.358 53.612 54.000 -0.050 0.000 0.902 52 D CB 0.719 41.447 40.800 -0.121 0.000 1.182 52 D HN 0.316 nan 8.370 nan 0.000 0.436 53 F N 0.372 120.282 119.950 -0.066 0.000 2.522 53 F HA 0.418 4.955 4.527 0.016 0.000 0.324 53 F C 0.759 176.516 175.800 -0.071 0.000 1.077 53 F CA -0.919 57.032 58.000 -0.082 0.000 0.944 53 F CB 1.096 40.067 39.000 -0.048 0.000 1.175 53 F HN 0.066 nan 8.300 nan 0.000 0.468 54 D N 1.404 121.848 120.400 0.073 0.000 2.113 54 D HA -0.018 4.632 4.640 0.017 0.000 0.206 54 D C 0.205 176.550 176.300 0.075 0.000 0.979 54 D CA 1.330 55.334 54.000 0.006 0.000 0.862 54 D CB -0.016 40.773 40.800 -0.017 0.000 1.013 54 D HN 0.726 nan 8.370 nan 0.000 0.455 55 E N -0.429 119.852 120.200 0.136 0.000 2.518 55 E HA 0.498 4.859 4.350 0.017 0.000 0.248 55 E C 0.401 177.127 176.600 0.209 0.000 1.028 55 E CA -0.659 55.823 56.400 0.136 0.000 0.922 55 E CB 1.250 30.991 29.700 0.068 0.000 1.299 55 E HN 0.198 nan 8.360 nan 0.000 0.457 56 G N 0.678 109.559 108.800 0.134 0.000 2.806 56 G HA2 -0.251 3.719 3.960 0.017 0.000 0.236 56 G HA3 -0.251 3.719 3.960 0.017 0.000 0.236 56 G C -0.607 174.386 174.900 0.155 0.000 1.387 56 G CA 0.292 45.457 45.100 0.109 0.000 0.884 56 G HN 0.685 nan 8.290 nan 0.000 0.560 57 E N -1.582 118.659 120.200 0.069 0.000 2.392 57 E HA 0.803 5.163 4.350 0.017 0.000 0.269 57 E C -0.707 175.844 176.600 -0.081 0.000 0.924 57 E CA -1.343 55.100 56.400 0.072 0.000 0.784 57 E CB 2.055 31.765 29.700 0.016 0.000 1.292 57 E HN 0.811 nan 8.360 nan 0.000 0.447 58 I N 1.514 122.051 120.570 -0.056 0.000 2.644 58 I HA 0.345 4.526 4.170 0.017 0.000 0.291 58 I C -1.441 174.672 176.117 -0.007 0.000 1.180 58 I CA -0.967 60.261 61.300 -0.120 0.000 1.040 58 I CB 1.946 39.746 38.000 -0.333 0.000 1.255 58 I HN 0.492 nan 8.210 nan 0.000 0.422 59 I N 6.901 127.465 120.570 -0.010 0.000 2.468 59 I HA 0.335 4.515 4.170 0.017 0.000 0.284 59 I C -0.597 175.520 176.117 0.000 0.000 1.038 59 I CA -0.226 61.080 61.300 0.011 0.000 1.083 59 I CB 1.628 39.642 38.000 0.024 0.000 1.223 59 I HN 0.248 nan 8.210 nan 0.000 0.443 60 I N 5.904 126.474 120.570 -0.001 0.000 2.291 60 I HA 0.211 4.391 4.170 0.017 0.000 0.290 60 I C 0.562 176.680 176.117 0.002 0.000 1.050 60 I CA -0.111 61.184 61.300 -0.009 0.000 1.245 60 I CB 0.249 38.237 38.000 -0.020 0.000 1.405 60 I HN 0.718 nan 8.210 nan 0.000 0.478 61 D N 5.810 126.214 120.400 0.007 0.000 2.927 61 D HA -0.202 4.448 4.640 0.017 0.000 0.236 61 D C 1.244 177.554 176.300 0.016 0.000 1.163 61 D CA 1.195 55.203 54.000 0.013 0.000 0.801 61 D CB -0.337 40.468 40.800 0.009 0.000 0.975 61 D HN 1.082 nan 8.370 nan 0.000 0.413 62 G N 1.581 110.394 108.800 0.021 0.000 2.779 62 G HA2 -0.376 3.594 3.960 0.017 0.000 0.230 62 G HA3 -0.376 3.594 3.960 0.017 0.000 0.230 62 G C 0.798 175.709 174.900 0.019 0.000 1.243 62 G CA 0.379 45.492 45.100 0.020 0.000 0.769 62 G HN 0.640 nan 8.290 nan 0.000 0.516 63 I N 2.335 122.915 120.570 0.017 0.000 2.668 63 I HA 0.070 4.251 4.170 0.017 0.000 0.285 63 I C 0.539 176.670 176.117 0.024 0.000 1.168 63 I CA -0.145 61.166 61.300 0.018 0.000 1.424 63 I CB 0.562 38.572 38.000 0.016 0.000 1.377 63 I HN 0.291 nan 8.210 nan 0.000 0.560 64 N N 7.780 126.497 118.700 0.028 0.000 2.469 64 N HA 0.132 4.883 4.740 0.017 0.000 0.239 64 N C 0.978 176.526 175.510 0.064 0.000 1.053 64 N CA -0.153 52.922 53.050 0.042 0.000 0.937 64 N CB 0.918 39.424 38.487 0.032 0.000 1.163 64 N HN 0.646 nan 8.380 nan 0.000 0.509 65 L N 2.740 124.018 121.223 0.092 0.000 2.198 65 L HA -0.261 4.090 4.340 0.017 0.000 0.218 65 L C 1.289 178.217 176.870 0.097 0.000 1.084 65 L CA 1.623 56.536 54.840 0.121 0.000 0.779 65 L CB -0.333 41.854 42.059 0.213 0.000 0.890 65 L HN 0.626 nan 8.230 nan 0.000 0.439 66 K N -0.779 119.679 120.400 0.097 0.000 3.010 66 K HA 0.522 4.853 4.320 0.017 0.000 0.211 66 K C -0.259 176.344 176.600 0.004 0.000 1.146 66 K CA -0.265 56.025 56.287 0.006 0.000 1.070 66 K CB 0.762 33.213 32.500 -0.083 0.000 0.908 66 K HN 0.002 nan 8.250 nan 0.000 0.463 67 A N 1.949 124.778 122.820 0.015 0.000 2.252 67 A HA 0.323 4.653 4.320 0.017 0.000 0.309 67 A C 0.408 177.992 177.584 -0.001 0.000 1.285 67 A CA -0.684 51.358 52.037 0.008 0.000 0.900 67 A CB 0.624 19.632 19.000 0.014 0.000 1.157 67 A HN 0.240 nan 8.150 nan 0.000 0.536 68 K N 1.906 122.303 120.400 -0.006 0.000 2.346 68 K HA -0.254 4.076 4.320 0.017 0.000 0.215 68 K C 0.429 177.026 176.600 -0.006 0.000 0.710 68 K CA 2.505 58.787 56.287 -0.008 0.000 0.941 68 K CB -0.974 31.522 32.500 -0.007 0.000 0.509 68 K HN 0.894 nan 8.250 nan 0.000 0.900 69 D N 1.176 121.575 120.400 -0.003 0.000 2.662 69 D HA 0.024 4.674 4.640 0.017 0.000 0.228 69 D C -0.771 175.530 176.300 0.001 0.000 1.090 69 D CA 0.233 54.232 54.000 -0.001 0.000 1.118 69 D CB -0.332 40.468 40.800 0.000 0.000 1.129 69 D HN 0.148 nan 8.370 nan 0.000 0.472 70 T N 1.820 116.374 114.554 -0.000 0.000 2.704 70 T HA -0.190 4.170 4.350 0.017 0.000 0.251 70 T C 0.685 175.388 174.700 0.005 0.000 1.019 70 T CA 0.805 62.906 62.100 0.002 0.000 1.146 70 T CB 0.012 68.880 68.868 -0.001 0.000 1.043 70 T HN 0.539 nan 8.240 nan 0.000 0.466 71 N N 1.200 119.904 118.700 0.008 0.000 2.232 71 N HA 0.148 4.898 4.740 0.017 0.000 0.240 71 N C -0.217 175.299 175.510 0.010 0.000 1.307 71 N CA -0.451 52.604 53.050 0.009 0.000 0.859 71 N CB 0.467 38.961 38.487 0.011 0.000 1.260 71 N HN 0.465 nan 8.380 nan 0.000 0.501 72 L N -1.678 119.551 121.223 0.010 0.000 2.449 72 L HA 0.659 5.010 4.340 0.017 0.000 0.255 72 L C -0.417 176.458 176.870 0.007 0.000 1.167 72 L CA 0.285 55.132 54.840 0.011 0.000 1.090 72 L CB -0.222 41.846 42.059 0.016 0.000 1.385 72 L HN 0.114 nan 8.230 nan 0.000 0.411 73 N N 1.621 120.324 118.700 0.006 0.000 1.855 73 N HA -0.025 4.726 4.740 0.017 0.000 0.227 73 N C 0.529 176.041 175.510 0.003 0.000 1.470 73 N CA 0.063 53.116 53.050 0.004 0.000 0.703 73 N CB 0.492 38.982 38.487 0.005 0.000 1.030 73 N HN 0.573 nan 8.380 nan 0.000 0.600 74 K N 0.053 120.455 120.400 0.005 0.000 2.380 74 K HA 0.324 4.655 4.320 0.017 0.000 0.198 74 K C 1.319 177.919 176.600 0.001 0.000 1.070 74 K CA 0.223 56.514 56.287 0.006 0.000 1.040 74 K CB 1.365 33.871 32.500 0.010 0.000 0.903 74 K HN -0.152 nan 8.250 nan 0.000 0.549 75 V N 1.800 121.713 119.914 -0.001 0.000 2.426 75 V HA -0.076 4.054 4.120 0.017 0.000 0.242 75 V C 2.480 178.565 176.094 -0.016 0.000 1.036 75 V CA 1.226 63.522 62.300 -0.006 0.000 1.044 75 V CB -0.397 31.425 31.823 -0.001 0.000 0.688 75 V HN 0.268 nan 8.190 nan 0.000 0.462 76 R N 0.707 121.199 120.500 -0.012 0.000 2.103 76 R HA -0.245 4.105 4.340 0.017 0.000 0.242 76 R C 2.056 178.340 176.300 -0.027 0.000 1.142 76 R CA 2.275 58.365 56.100 -0.016 0.000 0.960 76 R CB -0.195 30.101 30.300 -0.006 0.000 0.858 76 R HN 0.622 nan 8.270 nan 0.000 0.439 77 E N -0.494 119.692 120.200 -0.023 0.000 2.358 77 E HA -0.106 4.254 4.350 0.017 0.000 0.195 77 E C 1.496 178.074 176.600 -0.036 0.000 1.010 77 E CA 0.707 57.087 56.400 -0.033 0.000 0.856 77 E CB 0.234 29.920 29.700 -0.023 0.000 0.795 77 E HN 0.517 nan 8.360 nan 0.000 0.504 78 E N 0.239 120.422 120.200 -0.029 0.000 2.276 78 E HA 0.029 4.389 4.350 0.017 0.000 0.193 78 E C -0.039 176.534 176.600 -0.045 0.000 0.983 78 E CA 0.180 56.563 56.400 -0.028 0.000 0.861 78 E CB 0.906 30.596 29.700 -0.015 0.000 0.817 78 E HN -0.024 nan 8.360 nan 0.000 0.485 79 V N 1.654 121.535 119.914 -0.056 0.000 2.333 79 V HA 0.390 4.521 4.120 0.017 0.000 0.274 79 V C 0.352 176.383 176.094 -0.105 0.000 1.028 79 V CA -0.613 61.637 62.300 -0.083 0.000 0.851 79 V CB 1.115 32.888 31.823 -0.084 0.000 1.000 79 V HN 0.073 nan 8.190 nan 0.000 0.456 80 G N 4.342 113.058 108.800 -0.141 0.000 2.400 80 G HA2 0.733 4.704 3.960 0.017 0.000 0.333 80 G HA3 0.733 4.704 3.960 0.017 0.000 0.333 80 G C -0.935 173.795 174.900 -0.283 0.000 1.143 80 G CA -0.617 44.377 45.100 -0.176 0.000 0.914 80 G HN 0.620 nan 8.290 nan 0.000 0.480 81 M N 2.064 121.484 119.600 -0.301 0.000 2.433 81 M HA 0.587 5.077 4.480 0.017 0.000 0.290 81 M C -1.702 174.304 176.300 -0.489 0.000 1.173 81 M CA -0.678 54.331 55.300 -0.484 0.000 0.905 81 M CB 2.454 34.749 32.600 -0.509 0.000 1.692 81 M HN 0.288 nan 8.290 nan 0.000 0.462 82 V N 4.608 124.140 119.914 -0.638 0.000 2.540 82 V HA 0.565 4.695 4.120 0.017 0.000 0.302 82 V C -0.797 175.066 176.094 -0.384 0.000 1.035 82 V CA -0.439 61.657 62.300 -0.341 0.000 0.873 82 V CB 1.765 33.450 31.823 -0.230 0.000 0.992 82 V HN 0.781 nan 8.190 nan 0.000 0.428 83 F N 1.140 121.057 119.950 -0.055 0.000 2.461 83 F HA 0.370 4.913 4.527 0.027 0.000 0.337 83 F C 1.606 177.395 175.800 -0.019 0.000 1.079 83 F CA -0.402 57.588 58.000 -0.017 0.000 1.032 83 F CB 0.878 39.888 39.000 0.017 0.000 1.327 83 F HN 0.465 nan 8.300 nan 0.000 0.491 84 Q N -0.183 119.732 119.800 0.191 0.000 2.083 84 Q HA 0.025 4.376 4.340 0.017 0.000 0.198 84 Q C 0.205 176.185 176.000 -0.033 0.000 0.969 84 Q CA 1.448 57.283 55.803 0.054 0.000 0.838 84 Q CB 0.351 29.118 28.738 0.047 0.000 0.900 84 Q HN 0.569 nan 8.270 nan 0.000 0.436 85 R N -2.493 117.966 120.500 -0.069 0.000 2.885 85 R HA 0.309 4.659 4.340 0.017 0.000 0.260 85 R C -0.889 175.210 176.300 -0.335 0.000 1.107 85 R CA -0.425 55.400 56.100 -0.460 0.000 0.978 85 R CB 1.023 30.653 30.300 -1.116 0.000 1.227 85 R HN 0.150 nan 8.270 nan 0.000 0.473 86 F N -0.935 118.986 119.950 -0.048 0.000 3.074 86 F HA -0.283 4.248 4.527 0.006 0.000 0.287 86 F C 0.317 176.015 175.800 -0.169 0.000 0.932 86 F CA 0.409 58.342 58.000 -0.112 0.000 0.995 86 F CB -2.151 36.758 39.000 -0.150 0.000 0.966 86 F HN 0.645 nan 8.300 nan 0.000 0.721 87 N N -0.046 118.633 118.700 -0.035 0.000 2.446 87 N HA 0.252 5.002 4.740 0.017 0.000 0.179 87 N C 0.303 175.706 175.510 -0.179 0.000 1.054 87 N CA 0.483 53.497 53.050 -0.060 0.000 0.905 87 N CB 0.297 38.785 38.487 0.002 0.000 0.973 87 N HN 0.343 nan 8.380 nan 0.000 0.448 88 L N -0.326 120.792 121.223 -0.176 0.000 2.323 88 L HA 0.463 4.813 4.340 0.017 0.000 0.265 88 L C -0.935 175.791 176.870 -0.241 0.000 1.012 88 L CA -1.036 53.668 54.840 -0.226 0.000 0.820 88 L CB 1.305 43.308 42.059 -0.093 0.000 1.334 88 L HN -0.150 nan 8.230 nan 0.000 0.427 89 F N 2.365 122.261 119.950 -0.090 0.000 2.424 89 F HA 0.279 4.809 4.527 0.004 0.000 0.356 89 F C -1.298 174.379 175.800 -0.204 0.000 1.110 89 F CA -1.884 55.990 58.000 -0.210 0.000 1.161 89 F CB 0.612 39.333 39.000 -0.465 0.000 1.115 89 F HN 0.304 nan 8.300 nan 0.000 0.507 90 P HA -0.109 nan 4.420 nan 0.000 0.231 90 P C 0.630 178.055 177.300 0.208 0.000 1.168 90 P CA 1.226 64.417 63.100 0.150 0.000 0.779 90 P CB -0.260 31.536 31.700 0.160 0.000 0.844 91 H N -1.041 118.171 119.070 0.237 0.000 2.543 91 H HA 0.346 4.907 4.556 0.009 0.000 0.269 91 H C 1.047 176.552 175.328 0.295 0.000 1.005 91 H CA -0.388 55.783 56.048 0.204 0.000 1.146 91 H CB -0.886 28.935 29.762 0.099 0.000 1.353 91 H HN 0.172 nan 8.280 nan 0.000 0.595 92 M N -1.365 118.296 119.600 0.102 0.000 2.622 92 M HA 0.463 4.954 4.480 0.017 0.000 0.276 92 M C -0.560 175.622 176.300 -0.197 0.000 1.265 92 M CA -1.045 54.278 55.300 0.038 0.000 0.850 92 M CB 2.227 34.789 32.600 -0.064 0.000 1.720 92 M HN 0.034 nan 8.290 nan 0.000 0.465 93 T N -0.770 113.508 114.554 -0.459 0.000 2.748 93 T HA 0.266 4.627 4.350 0.017 0.000 0.304 93 T C 1.092 175.651 174.700 -0.234 0.000 1.041 93 T CA -0.569 61.210 62.100 -0.536 0.000 1.033 93 T CB 0.793 69.411 68.868 -0.416 0.000 0.995 93 T HN 0.513 nan 8.240 nan 0.000 0.536 94 V N 1.425 121.222 119.914 -0.195 0.000 2.233 94 V HA -0.139 3.991 4.120 0.017 0.000 0.247 94 V C 2.620 178.648 176.094 -0.110 0.000 1.050 94 V CA 2.119 64.348 62.300 -0.119 0.000 1.010 94 V CB -1.074 30.685 31.823 -0.107 0.000 0.637 94 V HN 0.842 nan 8.190 nan 0.000 0.444 95 L N 0.757 121.891 121.223 -0.148 0.000 2.043 95 L HA -0.249 4.101 4.340 0.017 0.000 0.212 95 L C 1.999 178.824 176.870 -0.074 0.000 1.075 95 L CA 2.361 57.124 54.840 -0.128 0.000 0.752 95 L CB -1.102 40.838 42.059 -0.198 0.000 0.891 95 L HN 0.427 nan 8.230 nan 0.000 0.432 96 N N -1.066 117.591 118.700 -0.072 0.000 2.331 96 N HA -0.145 4.605 4.740 0.017 0.000 0.180 96 N C 1.451 176.959 175.510 -0.004 0.000 1.019 96 N CA 0.976 54.005 53.050 -0.034 0.000 0.881 96 N CB -0.123 38.340 38.487 -0.041 0.000 0.972 96 N HN 0.478 nan 8.380 nan 0.000 0.435 97 N N 0.769 119.468 118.700 -0.002 0.000 2.106 97 N HA -0.003 4.747 4.740 0.017 0.000 0.188 97 N C 1.522 177.049 175.510 0.029 0.000 1.029 97 N CA 0.862 53.948 53.050 0.059 0.000 0.848 97 N CB 0.085 38.582 38.487 0.016 0.000 1.007 97 N HN 0.175 nan 8.380 nan 0.000 0.423 98 I N -0.234 120.326 120.570 -0.017 0.000 2.315 98 I HA -0.189 3.991 4.170 0.017 0.000 0.248 98 I C 1.942 178.030 176.117 -0.049 0.000 1.117 98 I CA 1.236 62.514 61.300 -0.038 0.000 1.404 98 I CB -0.649 37.324 38.000 -0.046 0.000 1.071 98 I HN 0.323 nan 8.210 nan 0.000 0.419 99 T N -1.130 113.406 114.554 -0.031 0.000 3.081 99 T HA 0.046 4.407 4.350 0.017 0.000 0.255 99 T C 1.744 176.427 174.700 -0.027 0.000 1.113 99 T CA -0.004 62.076 62.100 -0.033 0.000 1.082 99 T CB -0.191 68.680 68.868 0.005 0.000 0.939 99 T HN 0.157 nan 8.240 nan 0.000 0.506 100 L N 1.800 123.023 121.223 -0.001 0.000 2.013 100 L HA 0.044 4.395 4.340 0.017 0.000 0.212 100 L C 2.803 179.670 176.870 -0.006 0.000 1.073 100 L CA 2.178 57.028 54.840 0.016 0.000 0.753 100 L CB -0.996 41.108 42.059 0.075 0.000 0.890 100 L HN 0.372 nan 8.230 nan 0.000 0.432 101 A N -0.854 121.950 122.820 -0.026 0.000 1.874 101 A HA 0.028 4.358 4.320 0.017 0.000 0.214 101 A C 0.062 177.565 177.584 -0.135 0.000 1.189 101 A CA 1.243 53.245 52.037 -0.058 0.000 0.615 101 A CB -1.879 17.086 19.000 -0.059 0.000 0.830 101 A HN 0.393 nan 8.150 nan 0.000 0.443 102 P HA -0.199 nan 4.420 nan 0.000 0.214 102 P C 1.734 178.887 177.300 -0.245 0.000 1.163 102 P CA 1.581 64.393 63.100 -0.480 0.000 0.889 102 P CB -0.191 31.081 31.700 -0.714 0.000 0.790 103 M N -1.428 118.128 119.600 -0.075 0.000 2.086 103 M HA -0.204 4.287 4.480 0.017 0.000 0.261 103 M C 2.253 178.575 176.300 0.037 0.000 1.067 103 M CA 1.863 57.195 55.300 0.052 0.000 1.116 103 M CB -0.559 32.075 32.600 0.056 0.000 1.348 103 M HN -0.209 nan 8.290 nan 0.000 0.407 104 K N 0.269 120.671 120.400 0.003 0.000 1.973 104 K HA -0.088 4.242 4.320 0.017 0.000 0.210 104 K C 1.566 178.170 176.600 0.008 0.000 1.045 104 K CA 1.515 57.807 56.287 0.008 0.000 0.937 104 K CB -0.364 32.136 32.500 0.001 0.000 0.721 104 K HN 0.107 nan 8.250 nan 0.000 0.438 105 V N 0.781 120.686 119.914 -0.015 0.000 2.379 105 V HA -0.127 4.003 4.120 0.017 0.000 0.245 105 V C 1.841 177.940 176.094 0.007 0.000 1.044 105 V CA 1.942 64.235 62.300 -0.012 0.000 1.036 105 V CB -0.448 31.353 31.823 -0.036 0.000 0.664 105 V HN 0.273 nan 8.190 nan 0.000 0.453 106 R N -0.309 120.190 120.500 -0.002 0.000 2.432 106 R HA 0.198 4.548 4.340 0.017 0.000 0.260 106 R C 0.339 176.785 176.300 0.243 0.000 0.935 106 R CA -0.201 55.957 56.100 0.097 0.000 1.080 106 R CB 0.318 30.637 30.300 0.031 0.000 1.155 106 R HN 0.247 nan 8.270 nan 0.000 0.531 107 K N -0.889 119.613 120.400 0.170 0.000 3.209 107 K HA -0.195 4.136 4.320 0.017 0.000 0.289 107 K C -0.937 175.825 176.600 0.270 0.000 1.191 107 K CA 0.738 57.131 56.287 0.175 0.000 0.851 107 K CB -1.952 30.623 32.500 0.124 0.000 1.242 107 K HN 0.177 nan 8.250 nan 0.000 0.480 108 W N 2.088 123.393 121.300 0.007 0.000 2.193 108 W HA 0.163 4.835 4.660 0.020 0.000 0.338 108 W C -1.604 174.919 176.519 0.006 0.000 1.310 108 W CA -1.337 56.012 57.345 0.007 0.000 1.243 108 W CB -0.347 29.117 29.460 0.007 0.000 1.165 108 W HN -0.043 nan 8.180 nan 0.000 0.566 109 P HA 0.114 nan 4.420 nan 0.000 0.281 109 P C 0.959 178.328 177.300 0.115 0.000 1.252 109 P CA -0.258 62.898 63.100 0.092 0.000 0.778 109 P CB 0.751 32.462 31.700 0.019 0.000 0.895 110 R N 2.903 123.459 120.500 0.093 0.000 2.159 110 R HA -0.318 4.032 4.340 0.017 0.000 0.252 110 R C 1.200 177.550 176.300 0.083 0.000 1.144 110 R CA 2.177 58.328 56.100 0.086 0.000 0.961 110 R CB -0.319 30.017 30.300 0.059 0.000 0.877 110 R HN 0.381 nan 8.270 nan 0.000 0.444 111 E N 0.354 120.590 120.200 0.059 0.000 2.058 111 E HA -0.188 4.172 4.350 0.017 0.000 0.194 111 E C 1.846 178.480 176.600 0.057 0.000 0.997 111 E CA 1.705 58.133 56.400 0.046 0.000 0.801 111 E CB -0.176 29.537 29.700 0.022 0.000 0.746 111 E HN 0.395 nan 8.360 nan 0.000 0.450 112 K N 0.219 120.649 120.400 0.051 0.000 1.985 112 K HA -0.147 4.184 4.320 0.017 0.000 0.210 112 K C 2.120 178.853 176.600 0.220 0.000 1.047 112 K CA 1.436 57.746 56.287 0.039 0.000 0.932 112 K CB -0.267 32.162 32.500 -0.118 0.000 0.716 112 K HN 0.128 nan 8.250 nan 0.000 0.439 113 A N 1.664 124.702 122.820 0.363 0.000 1.884 113 A HA -0.249 4.081 4.320 0.017 0.000 0.219 113 A C 1.889 179.594 177.584 0.201 0.000 1.197 113 A CA 2.123 54.401 52.037 0.400 0.000 0.637 113 A CB -0.703 18.454 19.000 0.262 0.000 0.827 113 A HN 0.556 nan 8.150 nan 0.000 0.450 114 E N -0.460 119.816 120.200 0.128 0.000 2.268 114 E HA -0.046 4.315 4.350 0.017 0.000 0.195 114 E C 2.248 178.889 176.600 0.068 0.000 0.995 114 E CA 0.668 57.111 56.400 0.072 0.000 0.836 114 E CB -0.256 29.477 29.700 0.055 0.000 0.763 114 E HN 0.653 nan 8.360 nan 0.000 0.491 115 A N 2.503 125.377 122.820 0.090 0.000 1.841 115 A HA -0.231 4.099 4.320 0.017 0.000 0.214 115 A C 2.147 179.781 177.584 0.084 0.000 1.195 115 A CA 1.984 54.063 52.037 0.071 0.000 0.611 115 A CB -0.373 18.662 19.000 0.057 0.000 0.835 115 A HN 0.159 nan 8.150 nan 0.000 0.443 116 K N 0.480 120.966 120.400 0.143 0.000 2.147 116 K HA 0.132 4.463 4.320 0.017 0.000 0.205 116 K C 1.760 178.413 176.600 0.089 0.000 1.049 116 K CA 1.835 58.212 56.287 0.150 0.000 0.936 116 K CB -0.650 32.028 32.500 0.296 0.000 0.722 116 K HN 0.273 nan 8.250 nan 0.000 0.446 117 A N 1.136 123.998 122.820 0.070 0.000 1.902 117 A HA -0.077 4.254 4.320 0.017 0.000 0.217 117 A C 2.211 179.796 177.584 0.001 0.000 1.181 117 A CA 1.802 53.850 52.037 0.018 0.000 0.623 117 A CB -0.499 18.502 19.000 0.002 0.000 0.818 117 A HN 0.343 nan 8.150 nan 0.000 0.443 118 M N -0.278 119.324 119.600 0.004 0.000 2.159 118 M HA -0.139 4.351 4.480 0.017 0.000 0.263 118 M C 2.144 178.445 176.300 0.002 0.000 1.063 118 M CA 1.849 57.142 55.300 -0.011 0.000 1.110 118 M CB -1.197 31.400 32.600 -0.005 0.000 1.374 118 M HN 0.769 nan 8.290 nan 0.000 0.411 119 E N 0.797 121.008 120.200 0.019 0.000 2.047 119 E HA -0.178 4.182 4.350 0.017 0.000 0.191 119 E C 2.105 178.716 176.600 0.019 0.000 0.987 119 E CA 1.073 57.487 56.400 0.023 0.000 0.799 119 E CB -0.238 29.483 29.700 0.036 0.000 0.752 119 E HN 0.478 nan 8.360 nan 0.000 0.449 120 L N 0.730 121.965 121.223 0.020 0.000 2.042 120 L HA -0.200 4.150 4.340 0.017 0.000 0.210 120 L C 2.854 179.727 176.870 0.005 0.000 1.076 120 L CA 0.969 55.818 54.840 0.015 0.000 0.749 120 L CB -0.440 41.624 42.059 0.010 0.000 0.893 120 L HN 0.234 nan 8.230 nan 0.000 0.432 121 L N -0.274 120.945 121.223 -0.006 0.000 2.042 121 L HA -0.284 4.067 4.340 0.017 0.000 0.210 121 L C 2.218 179.084 176.870 -0.006 0.000 1.076 121 L CA 1.689 56.521 54.840 -0.014 0.000 0.749 121 L CB -0.510 41.530 42.059 -0.032 0.000 0.893 121 L HN 0.344 nan 8.230 nan 0.000 0.432 122 D N 0.100 120.499 120.400 -0.001 0.000 2.117 122 D HA -0.253 4.398 4.640 0.017 0.000 0.197 122 D C 2.225 178.530 176.300 0.008 0.000 0.987 122 D CA 1.142 55.144 54.000 0.004 0.000 0.829 122 D CB 0.055 40.860 40.800 0.007 0.000 0.961 122 D HN 0.046 nan 8.370 nan 0.000 0.460 123 K N -0.121 120.286 120.400 0.011 0.000 2.211 123 K HA -0.110 4.220 4.320 0.017 0.000 0.204 123 K C 1.379 177.988 176.600 0.015 0.000 1.047 123 K CA 1.410 57.707 56.287 0.016 0.000 0.935 123 K CB 0.106 32.618 32.500 0.021 0.000 0.728 123 K HN 0.279 nan 8.250 nan 0.000 0.452 124 V N -3.415 116.505 119.914 0.010 0.000 3.376 124 V HA 0.389 4.519 4.120 0.017 0.000 0.313 124 V C 0.534 176.631 176.094 0.004 0.000 1.393 124 V CA 0.109 62.414 62.300 0.009 0.000 1.125 124 V CB -0.028 31.801 31.823 0.009 0.000 1.037 124 V HN 0.271 nan 8.190 nan 0.000 0.440 125 G N 1.509 110.312 108.800 0.004 0.000 2.246 125 G HA2 -0.223 3.748 3.960 0.017 0.000 0.273 125 G HA3 -0.223 3.748 3.960 0.017 0.000 0.273 125 G C -0.146 174.754 174.900 -0.000 0.000 1.055 125 G CA 0.635 45.736 45.100 0.003 0.000 0.851 125 G HN 0.773 nan 8.290 nan 0.000 0.500 126 L N -1.199 120.022 121.223 -0.004 0.000 2.559 126 L HA 0.360 4.711 4.340 0.017 0.000 0.276 126 L C 1.272 178.131 176.870 -0.018 0.000 1.457 126 L CA -0.360 54.474 54.840 -0.009 0.000 0.708 126 L CB 0.885 42.937 42.059 -0.012 0.000 0.987 126 L HN 0.171 nan 8.230 nan 0.000 0.518 127 K N 0.649 121.041 120.400 -0.014 0.000 2.262 127 K HA -0.053 4.278 4.320 0.017 0.000 0.200 127 K C 1.546 178.130 176.600 -0.027 0.000 1.049 127 K CA 1.159 57.432 56.287 -0.023 0.000 0.979 127 K CB 0.444 32.938 32.500 -0.010 0.000 0.773 127 K HN 0.539 nan 8.250 nan 0.000 0.474 128 D N 0.020 120.415 120.400 -0.008 0.000 2.363 128 D HA -0.113 4.537 4.640 0.017 0.000 0.220 128 D C 0.726 177.029 176.300 0.005 0.000 0.994 128 D CA 0.509 54.515 54.000 0.009 0.000 0.890 128 D CB 0.236 41.047 40.800 0.019 0.000 0.906 128 D HN 0.000 nan 8.370 nan 0.000 0.530 129 K N 0.458 120.847 120.400 -0.019 0.000 2.374 129 K HA 0.275 4.606 4.320 0.017 0.000 0.196 129 K C 1.809 178.365 176.600 -0.075 0.000 1.023 129 K CA 0.299 56.572 56.287 -0.023 0.000 1.103 129 K CB 0.480 32.969 32.500 -0.018 0.000 0.848 129 K HN 0.148 nan 8.250 nan 0.000 0.528 130 A N 1.201 123.938 122.820 -0.139 0.000 1.958 130 A HA -0.196 4.135 4.320 0.017 0.000 0.221 130 A C 1.336 178.678 177.584 -0.404 0.000 1.178 130 A CA 1.458 53.318 52.037 -0.295 0.000 0.642 130 A CB -0.496 18.254 19.000 -0.418 0.000 0.816 130 A HN 0.331 nan 8.150 nan 0.000 0.453 131 H N -1.371 117.667 119.070 -0.053 0.000 2.505 131 H HA 0.550 5.116 4.556 0.016 0.000 0.286 131 H C 0.658 175.930 175.328 -0.093 0.000 1.072 131 H CA 0.279 56.279 56.048 -0.080 0.000 1.141 131 H CB -0.398 29.342 29.762 -0.038 0.000 1.550 131 H HN 0.536 nan 8.280 nan 0.000 0.547 132 A N 0.311 123.124 122.820 -0.011 0.000 2.252 132 A HA 0.497 4.827 4.320 0.017 0.000 0.305 132 A C -0.928 176.616 177.584 -0.066 0.000 1.097 132 A CA -0.385 51.666 52.037 0.024 0.000 0.849 132 A CB 0.792 19.818 19.000 0.045 0.000 1.142 132 A HN 0.178 nan 8.150 nan 0.000 0.499 133 Y N -0.044 120.275 120.300 0.032 0.000 2.419 133 Y HA 0.376 4.937 4.550 0.018 0.000 0.328 133 Y C -1.497 174.411 175.900 0.015 0.000 1.162 133 Y CA -1.474 56.640 58.100 0.025 0.000 1.174 133 Y CB 1.486 39.964 38.460 0.031 0.000 1.228 133 Y HN 0.492 nan 8.280 nan 0.000 0.473 134 P HA -0.185 nan 4.420 nan 0.000 0.218 134 P C 0.757 178.109 177.300 0.087 0.000 1.148 134 P CA 2.012 65.167 63.100 0.093 0.000 0.822 134 P CB 0.104 31.849 31.700 0.076 0.000 0.784 135 D N -0.622 119.847 120.400 0.115 0.000 2.221 135 D HA -0.164 4.486 4.640 0.017 0.000 0.204 135 D C 1.592 177.926 176.300 0.057 0.000 0.982 135 D CA 1.714 55.756 54.000 0.071 0.000 0.857 135 D CB -0.967 39.865 40.800 0.054 0.000 0.934 135 D HN 0.216 nan 8.370 nan 0.000 0.475 136 S N -0.757 114.988 115.700 0.075 0.000 2.535 136 S HA 0.156 4.637 4.470 0.017 0.000 0.214 136 S C 0.767 175.391 174.600 0.039 0.000 0.980 136 S CA -0.674 57.560 58.200 0.057 0.000 0.907 136 S CB -0.429 62.816 63.200 0.076 0.000 0.790 136 S HN 0.225 nan 8.310 nan 0.000 0.510 137 L N 2.650 123.893 121.223 0.034 0.000 2.439 137 L HA 0.487 4.838 4.340 0.017 0.000 0.259 137 L C 0.807 177.682 176.870 0.007 0.000 1.129 137 L CA -0.734 54.116 54.840 0.017 0.000 0.803 137 L CB 1.038 43.103 42.059 0.010 0.000 1.161 137 L HN 0.292 nan 8.230 nan 0.000 0.462 138 S N -0.267 115.433 115.700 0.001 0.000 2.652 138 S HA 0.313 4.794 4.470 0.017 0.000 0.270 138 S C 1.068 175.659 174.600 -0.014 0.000 1.243 138 S CA -0.247 57.950 58.200 -0.005 0.000 0.999 138 S CB 1.438 64.635 63.200 -0.004 0.000 0.973 138 S HN 0.770 nan 8.310 nan 0.000 0.544 139 G N 0.922 109.710 108.800 -0.020 0.000 2.491 139 G HA2 -0.079 3.892 3.960 0.017 0.000 0.218 139 G HA3 -0.079 3.892 3.960 0.017 0.000 0.218 139 G C 1.393 176.277 174.900 -0.027 0.000 1.180 139 G CA 0.743 45.824 45.100 -0.031 0.000 0.774 139 G HN 1.054 nan 8.290 nan 0.000 0.562 140 G N 0.167 108.955 108.800 -0.021 0.000 2.469 140 G HA2 -0.223 3.748 3.960 0.017 0.000 0.219 140 G HA3 -0.223 3.748 3.960 0.017 0.000 0.219 140 G C 1.847 176.738 174.900 -0.015 0.000 1.150 140 G CA 1.277 46.365 45.100 -0.019 0.000 0.763 140 G HN 0.536 nan 8.290 nan 0.000 0.561 141 Q N 0.119 119.912 119.800 -0.012 0.000 2.046 141 Q HA 0.100 4.450 4.340 0.017 0.000 0.200 141 Q C 3.055 179.048 176.000 -0.012 0.000 0.975 141 Q CA 1.123 56.920 55.803 -0.009 0.000 0.836 141 Q CB -0.292 28.443 28.738 -0.006 0.000 0.896 141 Q HN 0.453 nan 8.270 nan 0.000 0.428 142 A N 0.769 123.580 122.820 -0.016 0.000 1.940 142 A HA -0.285 4.046 4.320 0.017 0.000 0.219 142 A C 2.020 179.591 177.584 -0.021 0.000 1.176 142 A CA 1.835 53.860 52.037 -0.021 0.000 0.631 142 A CB -0.462 18.521 19.000 -0.029 0.000 0.814 142 A HN 0.250 nan 8.150 nan 0.000 0.446 143 Q N -0.667 119.122 119.800 -0.019 0.000 2.245 143 Q HA 0.039 4.390 4.340 0.017 0.000 0.201 143 Q C 2.130 178.136 176.000 0.010 0.000 0.955 143 Q CA 1.141 56.941 55.803 -0.006 0.000 0.870 143 Q CB -0.108 28.622 28.738 -0.013 0.000 0.945 143 Q HN 0.669 nan 8.270 nan 0.000 0.461 144 R N -1.219 119.282 120.500 0.002 0.000 2.115 144 R HA -0.001 4.349 4.340 0.017 0.000 0.226 144 R C 1.981 178.286 176.300 0.008 0.000 1.100 144 R CA 1.107 57.213 56.100 0.010 0.000 0.980 144 R CB 0.042 30.343 30.300 0.001 0.000 0.875 144 R HN 0.127 nan 8.270 nan 0.000 0.445 145 V N 0.735 120.646 119.914 -0.005 0.000 2.453 145 V HA -0.145 3.986 4.120 0.017 0.000 0.247 145 V C 2.369 178.452 176.094 -0.018 0.000 1.048 145 V CA 1.753 64.044 62.300 -0.016 0.000 1.049 145 V CB -0.436 31.372 31.823 -0.025 0.000 0.672 145 V HN 0.347 nan 8.190 nan 0.000 0.457 146 A N 0.159 122.971 122.820 -0.013 0.000 1.940 146 A HA -0.185 4.145 4.320 0.017 0.000 0.219 146 A C 2.172 179.750 177.584 -0.010 0.000 1.176 146 A CA 1.908 53.935 52.037 -0.016 0.000 0.631 146 A CB -0.509 18.491 19.000 0.000 0.000 0.814 146 A HN 0.512 nan 8.150 nan 0.000 0.446 147 I N -0.383 120.202 120.570 0.024 0.000 2.202 147 I HA -0.257 3.923 4.170 0.017 0.000 0.242 147 I C 2.993 179.117 176.117 0.013 0.000 1.091 147 I CA 1.031 62.360 61.300 0.048 0.000 1.368 147 I CB -0.423 37.657 38.000 0.133 0.000 1.058 147 I HN 0.347 nan 8.210 nan 0.000 0.410 148 A N 0.948 123.773 122.820 0.008 0.000 1.940 148 A HA -0.282 4.049 4.320 0.017 0.000 0.219 148 A C 2.382 179.948 177.584 -0.029 0.000 1.176 148 A CA 2.141 54.174 52.037 -0.006 0.000 0.631 148 A CB -0.710 18.284 19.000 -0.010 0.000 0.814 148 A HN 0.403 nan 8.150 nan 0.000 0.446 149 R N -0.227 120.251 120.500 -0.037 0.000 2.070 149 R HA -0.083 4.267 4.340 0.017 0.000 0.233 149 R C 2.255 178.514 176.300 -0.068 0.000 1.137 149 R CA 1.826 57.895 56.100 -0.053 0.000 0.945 149 R CB -0.578 29.690 30.300 -0.053 0.000 0.845 149 R HN 0.373 nan 8.270 nan 0.000 0.430 150 A N 0.830 123.606 122.820 -0.072 0.000 1.972 150 A HA -0.098 4.232 4.320 0.017 0.000 0.219 150 A C 2.195 179.723 177.584 -0.094 0.000 1.169 150 A CA 1.350 53.329 52.037 -0.097 0.000 0.635 150 A CB -0.531 18.381 19.000 -0.147 0.000 0.810 150 A HN 0.409 nan 8.150 nan 0.000 0.446 151 L N -0.997 120.185 121.223 -0.068 0.000 2.376 151 L HA -0.087 4.264 4.340 0.017 0.000 0.219 151 L C 2.913 179.743 176.870 -0.067 0.000 1.133 151 L CA 0.565 55.376 54.840 -0.048 0.000 0.816 151 L CB -0.468 41.586 42.059 -0.009 0.000 0.933 151 L HN 0.437 nan 8.230 nan 0.000 0.449 152 A N -0.142 122.621 122.820 -0.095 0.000 1.978 152 A HA -0.190 4.140 4.320 0.017 0.000 0.220 152 A C 2.116 179.547 177.584 -0.255 0.000 1.170 152 A CA 1.349 53.293 52.037 -0.155 0.000 0.636 152 A CB -0.284 18.621 19.000 -0.159 0.000 0.810 152 A HN 0.294 nan 8.150 nan 0.000 0.448 153 M N -0.183 119.297 119.600 -0.200 0.000 2.628 153 M HA 0.054 4.544 4.480 0.017 0.000 0.232 153 M C -0.143 176.078 176.300 -0.132 0.000 1.128 153 M CA 0.238 55.410 55.300 -0.212 0.000 1.040 153 M CB -1.332 31.177 32.600 -0.151 0.000 1.608 153 M HN 0.525 nan 8.290 nan 0.000 0.507 154 E N 1.015 121.163 120.200 -0.087 0.000 2.197 154 E HA -0.174 4.187 4.350 0.017 0.000 0.184 154 E C -2.186 174.405 176.600 -0.015 0.000 1.439 154 E CA -0.158 56.232 56.400 -0.016 0.000 0.688 154 E CB -1.382 28.344 29.700 0.044 0.000 1.090 154 E HN 0.373 nan 8.360 nan 0.000 0.341 155 P HA 0.085 nan 4.420 nan 0.000 0.276 155 P C 0.360 177.652 177.300 -0.013 0.000 1.252 155 P CA -0.419 62.661 63.100 -0.032 0.000 0.802 155 P CB 1.036 32.699 31.700 -0.061 0.000 1.035 156 K N 0.321 120.713 120.400 -0.013 0.000 2.242 156 K HA 0.262 4.592 4.320 0.017 0.000 0.200 156 K C 0.844 177.441 176.600 -0.004 0.000 1.050 156 K CA 0.667 56.953 56.287 -0.001 0.000 0.981 156 K CB 0.120 32.621 32.500 0.001 0.000 0.795 156 K HN 0.499 nan 8.250 nan 0.000 0.477 157 I N 1.613 122.168 120.570 -0.025 0.000 2.509 157 I HA 0.249 4.429 4.170 0.017 0.000 0.293 157 I C -0.580 175.492 176.117 -0.074 0.000 1.020 157 I CA -0.683 60.597 61.300 -0.034 0.000 1.088 157 I CB 1.881 39.852 38.000 -0.048 0.000 1.267 157 I HN -0.192 nan 8.210 nan 0.000 0.430 158 M N 6.950 126.512 119.600 -0.063 0.000 2.125 158 M HA 0.493 4.983 4.480 0.017 0.000 0.321 158 M C -0.870 175.294 176.300 -0.228 0.000 0.983 158 M CA -0.465 54.725 55.300 -0.183 0.000 0.934 158 M CB 1.582 34.129 32.600 -0.087 0.000 1.542 158 M HN 0.366 nan 8.290 nan 0.000 0.424 159 L N 3.793 124.777 121.223 -0.398 0.000 2.295 159 L HA 0.590 4.940 4.340 0.017 0.000 0.285 159 L C -1.067 175.466 176.870 -0.560 0.000 1.035 159 L CA -0.399 54.241 54.840 -0.333 0.000 0.806 159 L CB 0.932 42.801 42.059 -0.317 0.000 1.214 159 L HN 0.468 nan 8.230 nan 0.000 0.426 160 F N 1.144 120.989 119.950 -0.175 0.000 2.499 160 F HA 0.246 4.783 4.527 0.017 0.000 0.333 160 F C 0.068 175.758 175.800 -0.183 0.000 1.138 160 F CA -0.716 57.169 58.000 -0.192 0.000 0.945 160 F CB 1.596 40.499 39.000 -0.162 0.000 1.181 160 F HN 0.361 nan 8.300 nan 0.000 0.435 161 D N 4.721 125.074 120.400 -0.079 0.000 2.499 161 D HA 0.139 4.790 4.640 0.017 0.000 0.225 161 D C -0.065 176.224 176.300 -0.018 0.000 1.124 161 D CA 0.062 54.028 54.000 -0.058 0.000 0.938 161 D CB 0.166 40.901 40.800 -0.108 0.000 1.014 161 D HN 0.705 nan 8.370 nan 0.000 0.517 162 E N 1.968 122.148 120.200 -0.034 0.000 2.228 162 E HA -0.180 4.181 4.350 0.017 0.000 0.213 162 E C -1.599 174.952 176.600 -0.081 0.000 1.282 162 E CA 0.022 56.363 56.400 -0.098 0.000 0.707 162 E CB -0.522 29.117 29.700 -0.102 0.000 1.150 162 E HN 0.518 nan 8.360 nan 0.000 0.362 163 P HA -0.213 nan 4.420 nan 0.000 0.223 163 P C 1.118 178.377 177.300 -0.068 0.000 1.144 163 P CA 1.913 64.999 63.100 -0.023 0.000 0.783 163 P CB 0.096 31.821 31.700 0.041 0.000 0.771 164 T N -6.550 107.937 114.554 -0.112 0.000 3.003 164 T HA 0.206 4.566 4.350 0.017 0.000 0.261 164 T C 1.715 176.379 174.700 -0.060 0.000 1.003 164 T CA 0.046 62.096 62.100 -0.084 0.000 0.917 164 T CB -0.770 68.049 68.868 -0.083 0.000 1.084 164 T HN -0.146 nan 8.240 nan 0.000 0.522 165 S N 1.731 117.356 115.700 -0.125 0.000 2.440 165 S HA 0.062 4.543 4.470 0.017 0.000 0.240 165 S C 1.982 176.590 174.600 0.014 0.000 1.014 165 S CA 1.146 59.294 58.200 -0.087 0.000 0.980 165 S CB -0.400 62.698 63.200 -0.171 0.000 0.775 165 S HN 0.818 nan 8.310 nan 0.000 0.499 166 A N 0.082 122.890 122.820 -0.020 0.000 2.387 166 A HA 0.469 4.799 4.320 0.017 0.000 0.234 166 A C 0.418 177.988 177.584 -0.022 0.000 1.253 166 A CA -0.238 51.786 52.037 -0.021 0.000 0.894 166 A CB 0.099 19.062 19.000 -0.062 0.000 0.963 166 A HN 0.344 nan 8.150 nan 0.000 0.508 167 L N 0.497 121.713 121.223 -0.011 0.000 2.360 167 L HA 0.329 4.680 4.340 0.017 0.000 0.271 167 L C -0.527 176.343 176.870 0.001 0.000 1.057 167 L CA -1.125 53.707 54.840 -0.013 0.000 0.803 167 L CB 0.927 42.974 42.059 -0.020 0.000 1.207 167 L HN 0.149 nan 8.230 nan 0.000 0.445 168 D N 2.083 122.480 120.400 -0.005 0.000 2.423 168 D HA 0.044 4.694 4.640 0.017 0.000 0.238 168 D C -1.559 174.740 176.300 -0.002 0.000 1.142 168 D CA -1.060 52.939 54.000 -0.002 0.000 0.884 168 D CB 1.044 41.840 40.800 -0.005 0.000 1.199 168 D HN 0.273 nan 8.370 nan 0.000 0.438 169 P HA -0.185 nan 4.420 nan 0.000 0.217 169 P C 0.875 178.170 177.300 -0.008 0.000 1.151 169 P CA 1.446 64.543 63.100 -0.006 0.000 0.849 169 P CB 0.308 32.000 31.700 -0.013 0.000 0.787 170 E N -1.366 118.829 120.200 -0.009 0.000 2.110 170 E HA -0.111 4.249 4.350 0.017 0.000 0.193 170 E C 1.759 178.353 176.600 -0.010 0.000 0.988 170 E CA 1.238 57.633 56.400 -0.009 0.000 0.804 170 E CB -0.670 29.025 29.700 -0.008 0.000 0.745 170 E HN 0.309 nan 8.360 nan 0.000 0.458 171 M N -0.197 119.397 119.600 -0.010 0.000 2.495 171 M HA 0.042 4.533 4.480 0.017 0.000 0.237 171 M C 1.395 177.684 176.300 -0.018 0.000 1.131 171 M CA 0.001 55.293 55.300 -0.013 0.000 1.032 171 M CB 0.646 33.238 32.600 -0.014 0.000 1.513 171 M HN -0.013 nan 8.290 nan 0.000 0.488 172 V N 0.343 120.248 119.914 -0.015 0.000 2.295 172 V HA -0.189 3.941 4.120 0.017 0.000 0.246 172 V C 2.534 178.612 176.094 -0.027 0.000 1.049 172 V CA 2.352 64.640 62.300 -0.020 0.000 1.024 172 V CB -1.402 30.419 31.823 -0.004 0.000 0.648 172 V HN 0.621 nan 8.190 nan 0.000 0.447 173 G N 0.863 109.653 108.800 -0.016 0.000 2.476 173 G HA2 -0.315 3.655 3.960 0.017 0.000 0.218 173 G HA3 -0.315 3.655 3.960 0.017 0.000 0.218 173 G C 1.401 176.293 174.900 -0.013 0.000 1.164 173 G CA 1.148 46.241 45.100 -0.011 0.000 0.768 173 G HN 0.738 nan 8.290 nan 0.000 0.560 174 E N 0.233 120.424 120.200 -0.015 0.000 2.153 174 E HA -0.085 4.276 4.350 0.017 0.000 0.194 174 E C 2.367 178.953 176.600 -0.023 0.000 0.988 174 E CA 1.321 57.713 56.400 -0.014 0.000 0.811 174 E CB -0.369 29.324 29.700 -0.011 0.000 0.746 174 E HN 0.351 nan 8.360 nan 0.000 0.466 175 V N 1.766 121.655 119.914 -0.040 0.000 2.346 175 V HA -0.183 3.948 4.120 0.017 0.000 0.244 175 V C 2.519 178.546 176.094 -0.111 0.000 1.037 175 V CA 1.207 63.467 62.300 -0.066 0.000 1.029 175 V CB -0.531 31.246 31.823 -0.076 0.000 0.663 175 V HN 0.243 nan 8.190 nan 0.000 0.454 176 L N 0.376 121.530 121.223 -0.114 0.000 2.079 176 L HA -0.195 4.156 4.340 0.017 0.000 0.210 176 L C 2.734 179.610 176.870 0.010 0.000 1.081 176 L CA 1.864 56.632 54.840 -0.120 0.000 0.752 176 L CB -0.703 41.338 42.059 -0.031 0.000 0.896 176 L HN 0.433 nan 8.230 nan 0.000 0.433 177 S N -0.240 115.466 115.700 0.010 0.000 2.368 177 S HA -0.138 4.343 4.470 0.017 0.000 0.225 177 S C 1.929 176.542 174.600 0.022 0.000 1.030 177 S CA 1.312 59.529 58.200 0.028 0.000 0.999 177 S CB -0.107 63.100 63.200 0.013 0.000 0.844 177 S HN 0.210 nan 8.310 nan 0.000 0.459 178 V N 1.832 121.744 119.914 -0.003 0.000 2.515 178 V HA -0.122 4.008 4.120 0.017 0.000 0.250 178 V C 2.359 178.454 176.094 0.002 0.000 1.058 178 V CA 1.946 64.249 62.300 0.004 0.000 1.064 178 V CB -0.670 31.156 31.823 0.004 0.000 0.675 178 V HN 0.521 nan 8.190 nan 0.000 0.461 179 M N -0.529 119.036 119.600 -0.059 0.000 2.288 179 M HA -0.092 4.398 4.480 0.017 0.000 0.266 179 M C 2.244 178.628 176.300 0.140 0.000 1.072 179 M CA 1.409 56.648 55.300 -0.102 0.000 1.132 179 M CB -0.351 31.966 32.600 -0.471 0.000 1.386 179 M HN 0.109 nan 8.290 nan 0.000 0.432 180 K N 0.804 121.320 120.400 0.193 0.000 2.032 180 K HA -0.212 4.118 4.320 0.017 0.000 0.209 180 K C 2.023 178.658 176.600 0.058 0.000 1.048 180 K CA 1.623 57.990 56.287 0.134 0.000 0.927 180 K CB -0.186 32.366 32.500 0.086 0.000 0.712 180 K HN 0.325 nan 8.250 nan 0.000 0.441 181 Q N -0.259 119.571 119.800 0.051 0.000 2.050 181 Q HA -0.175 4.175 4.340 0.017 0.000 0.202 181 Q C 1.838 177.867 176.000 0.047 0.000 0.980 181 Q CA 1.555 57.381 55.803 0.038 0.000 0.840 181 Q CB -0.094 28.665 28.738 0.034 0.000 0.898 181 Q HN 0.202 nan 8.270 nan 0.000 0.424 182 L N 0.720 121.982 121.223 0.066 0.000 2.042 182 L HA -0.199 4.152 4.340 0.017 0.000 0.210 182 L C 2.442 179.359 176.870 0.078 0.000 1.076 182 L CA 2.064 56.955 54.840 0.085 0.000 0.749 182 L CB -1.155 40.983 42.059 0.132 0.000 0.893 182 L HN 0.320 nan 8.230 nan 0.000 0.432 183 A N -0.377 122.488 122.820 0.075 0.000 1.883 183 A HA -0.230 4.100 4.320 0.017 0.000 0.217 183 A C 2.124 179.721 177.584 0.023 0.000 1.186 183 A CA 1.920 53.987 52.037 0.050 0.000 0.624 183 A CB -0.700 18.308 19.000 0.013 0.000 0.822 183 A HN 0.536 nan 8.150 nan 0.000 0.444 184 N N 0.498 119.205 118.700 0.012 0.000 2.205 184 N HA -0.163 4.588 4.740 0.017 0.000 0.186 184 N C 1.207 176.726 175.510 0.015 0.000 1.015 184 N CA 1.553 54.607 53.050 0.005 0.000 0.862 184 N CB -0.450 38.039 38.487 0.003 0.000 0.986 184 N HN 0.708 nan 8.380 nan 0.000 0.429 185 E N -0.105 120.111 120.200 0.026 0.000 2.511 185 E HA 0.125 4.485 4.350 0.017 0.000 0.196 185 E C 0.806 177.425 176.600 0.031 0.000 1.066 185 E CA 0.242 56.659 56.400 0.029 0.000 0.871 185 E CB -0.019 29.702 29.700 0.036 0.000 0.863 185 E HN 0.371 nan 8.360 nan 0.000 0.520 186 G N 2.125 110.943 108.800 0.031 0.000 2.136 186 G HA2 -0.322 3.649 3.960 0.017 0.000 0.242 186 G HA3 -0.322 3.649 3.960 0.017 0.000 0.242 186 G C 0.132 175.057 174.900 0.041 0.000 0.989 186 G CA 0.335 45.453 45.100 0.031 0.000 0.682 186 G HN 0.220 nan 8.290 nan 0.000 0.522 187 M N 2.435 122.068 119.600 0.054 0.000 2.219 187 M HA 0.532 5.022 4.480 0.017 0.000 0.353 187 M C 0.785 177.128 176.300 0.072 0.000 1.304 187 M CA 0.155 55.495 55.300 0.065 0.000 1.115 187 M CB 0.373 33.026 32.600 0.089 0.000 1.664 187 M HN 0.127 nan 8.290 nan 0.000 0.459 188 T N 8.080 122.668 114.554 0.058 0.000 2.799 188 T HA 0.440 4.801 4.350 0.017 0.000 0.296 188 T C -0.193 174.553 174.700 0.077 0.000 0.947 188 T CA 0.126 62.260 62.100 0.056 0.000 1.141 188 T CB -0.287 68.602 68.868 0.035 0.000 0.891 188 T HN 0.691 nan 8.240 nan 0.000 0.533 189 M N 2.790 122.453 119.600 0.105 0.000 2.518 189 M HA 0.558 5.049 4.480 0.017 0.000 0.300 189 M C -1.133 175.253 176.300 0.144 0.000 1.175 189 M CA -1.003 54.392 55.300 0.159 0.000 0.890 189 M CB 2.754 35.504 32.600 0.250 0.000 1.710 189 M HN 0.190 nan 8.290 nan 0.000 0.453 190 V N 2.836 122.836 119.914 0.144 0.000 2.443 190 V HA 0.535 4.665 4.120 0.017 0.000 0.293 190 V C -0.993 175.204 176.094 0.171 0.000 1.021 190 V CA -0.695 61.679 62.300 0.124 0.000 0.848 190 V CB 1.938 33.787 31.823 0.044 0.000 0.998 190 V HN 0.640 nan 8.190 nan 0.000 0.424 191 V N 5.813 125.838 119.914 0.185 0.000 2.376 191 V HA 0.388 4.519 4.120 0.017 0.000 0.287 191 V C -0.131 176.034 176.094 0.118 0.000 1.015 191 V CA -0.651 61.748 62.300 0.165 0.000 0.834 191 V CB 2.018 33.913 31.823 0.121 0.000 1.001 191 V HN 0.590 nan 8.190 nan 0.000 0.428 192 V N 4.779 124.742 119.914 0.083 0.000 2.408 192 V HA 0.616 4.747 4.120 0.017 0.000 0.267 192 V C 0.400 176.506 176.094 0.020 0.000 1.047 192 V CA 0.420 62.760 62.300 0.066 0.000 0.937 192 V CB 1.173 33.027 31.823 0.051 0.000 0.999 192 V HN 0.992 nan 8.190 nan 0.000 0.472 193 T N 2.533 117.118 114.554 0.051 0.000 2.762 193 T HA 0.436 4.797 4.350 0.017 0.000 0.301 193 T C 0.000 174.790 174.700 0.150 0.000 1.299 193 T CA -0.210 61.890 62.100 -0.000 0.000 1.005 193 T CB 1.639 70.488 68.868 -0.031 0.000 1.377 193 T HN 0.907 nan 8.240 nan 0.000 0.504 194 H N -0.197 118.947 119.070 0.123 0.000 2.916 194 H HA 0.466 5.033 4.556 0.017 0.000 0.262 194 H C -0.514 174.868 175.328 0.090 0.000 1.178 194 H CA -0.577 55.570 56.048 0.165 0.000 1.090 194 H CB 0.524 30.381 29.762 0.160 0.000 1.657 194 H HN 0.228 nan 8.280 nan 0.000 0.601 195 E N 2.227 122.626 120.200 0.331 0.000 1.932 195 E HA 0.075 4.436 4.350 0.017 0.000 0.259 195 E C 0.905 177.588 176.600 0.137 0.000 1.099 195 E CA -0.346 56.172 56.400 0.197 0.000 0.970 195 E CB 0.784 30.560 29.700 0.126 0.000 1.143 195 E HN 0.458 nan 8.360 nan 0.000 0.441 196 M N 0.082 119.694 119.600 0.021 0.000 2.202 196 M HA -0.103 4.388 4.480 0.017 0.000 0.262 196 M C 1.909 178.074 176.300 -0.225 0.000 1.063 196 M CA 1.149 56.329 55.300 -0.200 0.000 1.097 196 M CB -1.427 30.891 32.600 -0.470 0.000 1.382 196 M HN 0.397 nan 8.290 nan 0.000 0.413 197 G N -0.329 108.404 108.800 -0.111 0.000 2.446 197 G HA2 -0.267 3.704 3.960 0.017 0.000 0.217 197 G HA3 -0.267 3.704 3.960 0.017 0.000 0.217 197 G C 1.507 176.406 174.900 -0.002 0.000 1.168 197 G CA 0.711 45.763 45.100 -0.079 0.000 0.771 197 G HN 0.440 nan 8.290 nan 0.000 0.551 198 F N 2.481 122.397 119.950 -0.057 0.000 2.069 198 F HA -0.001 4.538 4.527 0.020 0.000 0.298 198 F C 2.826 178.632 175.800 0.009 0.000 1.113 198 F CA 1.627 59.608 58.000 -0.031 0.000 1.214 198 F CB -0.419 38.559 39.000 -0.037 0.000 0.978 198 F HN 0.244 nan 8.300 nan 0.000 0.474 199 A N 0.620 123.542 122.820 0.170 0.000 1.873 199 A HA -0.285 4.046 4.320 0.017 0.000 0.218 199 A C 2.348 179.993 177.584 0.102 0.000 1.193 199 A CA 2.168 54.317 52.037 0.187 0.000 0.629 199 A CB -1.075 18.215 19.000 0.484 0.000 0.826 199 A HN 0.502 nan 8.150 nan 0.000 0.447 200 R N -0.421 120.140 120.500 0.100 0.000 2.080 200 R HA -0.191 4.160 4.340 0.017 0.000 0.236 200 R C 2.221 178.506 176.300 -0.025 0.000 1.137 200 R CA 2.108 58.264 56.100 0.093 0.000 0.943 200 R CB -0.305 29.983 30.300 -0.020 0.000 0.846 200 R HN 0.725 nan 8.270 nan 0.000 0.431 201 E N -1.099 119.034 120.200 -0.112 0.000 2.072 201 E HA -0.144 4.216 4.350 0.017 0.000 0.191 201 E C 1.771 178.239 176.600 -0.220 0.000 0.985 201 E CA 1.476 57.788 56.400 -0.148 0.000 0.801 201 E CB 0.210 29.820 29.700 -0.150 0.000 0.750 201 E HN 0.150 nan 8.360 nan 0.000 0.452 202 V N -0.001 119.663 119.914 -0.417 0.000 3.379 202 V HA 0.141 4.271 4.120 0.017 0.000 0.249 202 V C 1.072 176.984 176.094 -0.302 0.000 1.184 202 V CA 0.501 62.524 62.300 -0.462 0.000 1.106 202 V CB 0.721 32.005 31.823 -0.899 0.000 0.826 202 V HN 0.199 nan 8.190 nan 0.000 0.465 203 G N 0.193 108.849 108.800 -0.239 0.000 2.343 203 G HA2 0.105 4.075 3.960 0.017 0.000 0.254 203 G HA3 0.105 4.075 3.960 0.017 0.000 0.254 203 G C 0.302 175.189 174.900 -0.022 0.000 1.277 203 G CA -0.100 44.965 45.100 -0.059 0.000 0.909 203 G HN 0.226 nan 8.290 nan 0.000 0.502 204 D N 1.081 121.478 120.400 -0.005 0.000 2.213 204 D HA 0.032 4.682 4.640 0.017 0.000 0.205 204 D C 1.164 177.465 176.300 0.002 0.000 0.961 204 D CA 0.958 54.957 54.000 -0.002 0.000 0.853 204 D CB 0.566 41.370 40.800 0.007 0.000 0.967 204 D HN 0.385 nan 8.370 nan 0.000 0.496 205 R N -0.564 119.942 120.500 0.011 0.000 2.707 205 R HA 0.462 4.812 4.340 0.017 0.000 0.272 205 R C -1.861 174.441 176.300 0.002 0.000 1.011 205 R CA -0.524 55.574 56.100 -0.003 0.000 0.893 205 R CB 2.388 32.692 30.300 0.008 0.000 1.233 205 R HN -0.280 nan 8.270 nan 0.000 0.464 206 V N 4.276 124.165 119.914 -0.041 0.000 2.588 206 V HA 0.484 4.614 4.120 0.017 0.000 0.304 206 V C -0.791 175.284 176.094 -0.031 0.000 1.042 206 V CA -0.768 61.506 62.300 -0.043 0.000 0.877 206 V CB 1.851 33.558 31.823 -0.194 0.000 0.996 206 V HN 0.541 nan 8.190 nan 0.000 0.425 207 L N 4.946 126.173 121.223 0.007 0.000 2.298 207 L HA 0.532 4.882 4.340 0.017 0.000 0.284 207 L C -0.876 176.004 176.870 0.016 0.000 1.013 207 L CA -0.377 54.458 54.840 -0.008 0.000 0.824 207 L CB 1.542 43.573 42.059 -0.045 0.000 1.221 207 L HN 0.613 nan 8.230 nan 0.000 0.418 208 F N 5.100 124.974 119.950 -0.128 0.000 2.375 208 F HA 0.484 5.021 4.527 0.017 0.000 0.362 208 F C -0.131 175.563 175.800 -0.177 0.000 1.129 208 F CA -0.555 57.347 58.000 -0.162 0.000 1.154 208 F CB 0.717 39.630 39.000 -0.145 0.000 1.205 208 F HN 0.398 nan 8.300 nan 0.000 0.513 209 M N 5.445 124.584 119.600 -0.769 0.000 2.264 209 M HA 0.264 4.754 4.480 0.017 0.000 0.352 209 M C -1.113 174.615 176.300 -0.954 0.000 1.173 209 M CA -0.276 54.602 55.300 -0.704 0.000 1.075 209 M CB 1.273 33.630 32.600 -0.405 0.000 1.621 209 M HN 0.492 nan 8.290 nan 0.000 0.457 210 D N 1.678 121.687 120.400 -0.651 0.000 2.613 210 D HA 0.295 4.945 4.640 0.017 0.000 0.230 210 D C 0.188 176.379 176.300 -0.182 0.000 1.365 210 D CA 0.384 54.116 54.000 -0.447 0.000 0.976 210 D CB 1.384 41.907 40.800 -0.462 0.000 1.415 210 D HN 0.882 nan 8.370 nan 0.000 0.589 211 G N 2.368 111.093 108.800 -0.125 0.000 2.246 211 G HA2 -0.011 3.959 3.960 0.017 0.000 0.273 211 G HA3 -0.011 3.959 3.960 0.017 0.000 0.273 211 G C 1.062 175.888 174.900 -0.123 0.000 1.055 211 G CA 0.861 45.921 45.100 -0.067 0.000 0.851 211 G HN 1.564 nan 8.290 nan 0.000 0.500 212 G N -2.739 105.952 108.800 -0.182 0.000 2.176 212 G HA2 -0.187 3.783 3.960 0.017 0.000 0.253 212 G HA3 -0.187 3.783 3.960 0.017 0.000 0.253 212 G C 0.180 174.834 174.900 -0.411 0.000 0.979 212 G CA 0.866 45.792 45.100 -0.288 0.000 0.641 212 G HN 1.386 nan 8.290 nan 0.000 0.530 213 Y N -0.512 119.674 120.300 -0.190 0.000 2.570 213 Y HA 0.692 5.252 4.550 0.018 0.000 0.345 213 Y C 0.674 176.411 175.900 -0.271 0.000 1.014 213 Y CA -1.453 56.527 58.100 -0.200 0.000 1.063 213 Y CB 1.349 39.716 38.460 -0.156 0.000 1.272 213 Y HN 0.070 nan 8.280 nan 0.000 0.477 214 I N 4.192 124.745 120.570 -0.029 0.000 2.281 214 I HA 0.065 4.246 4.170 0.017 0.000 0.293 214 I C 0.474 176.522 176.117 -0.116 0.000 1.085 214 I CA -0.052 61.161 61.300 -0.145 0.000 1.257 214 I CB 0.550 38.468 38.000 -0.137 0.000 1.430 214 I HN 0.639 nan 8.210 nan 0.000 0.489 215 I N 4.000 124.470 120.570 -0.167 0.000 2.353 215 I HA 0.016 4.196 4.170 0.017 0.000 0.248 215 I C 1.033 177.122 176.117 -0.047 0.000 1.119 215 I CA 1.326 62.536 61.300 -0.150 0.000 1.417 215 I CB -0.512 37.398 38.000 -0.150 0.000 1.078 215 I HN 0.641 nan 8.210 nan 0.000 0.421 216 E N -0.105 120.149 120.200 0.091 0.000 2.390 216 E HA 0.412 4.772 4.350 0.017 0.000 0.277 216 E C -0.991 175.636 176.600 0.045 0.000 0.939 216 E CA -0.412 56.030 56.400 0.071 0.000 0.769 216 E CB 2.392 32.148 29.700 0.093 0.000 1.251 216 E HN 0.086 nan 8.360 nan 0.000 0.450 217 E N 0.245 120.445 120.200 0.001 0.000 2.447 217 E HA 0.790 5.151 4.350 0.017 0.000 0.258 217 E C -0.787 175.787 176.600 -0.044 0.000 0.916 217 E CA -0.865 55.522 56.400 -0.022 0.000 0.846 217 E CB 2.009 31.695 29.700 -0.023 0.000 1.517 217 E HN 0.719 nan 8.360 nan 0.000 0.418 218 G N 0.588 109.357 108.800 -0.052 0.000 2.459 218 G HA2 -0.066 3.905 3.960 0.017 0.000 0.685 218 G HA3 -0.066 3.905 3.960 0.017 0.000 0.685 218 G C -1.230 173.618 174.900 -0.087 0.000 1.303 218 G CA -1.041 44.023 45.100 -0.061 0.000 0.907 218 G HN 0.144 nan 8.290 nan 0.000 0.632 219 K N 1.089 121.450 120.400 -0.065 0.000 2.527 219 K HA 0.122 4.453 4.320 0.017 0.000 0.278 219 K C -1.325 175.206 176.600 -0.114 0.000 0.981 219 K CA -0.792 55.459 56.287 -0.060 0.000 1.009 219 K CB 0.615 33.098 32.500 -0.029 0.000 0.895 219 K HN 0.156 nan 8.250 nan 0.000 0.493 220 P HA -0.263 nan 4.420 nan 0.000 0.214 220 P C 1.237 178.538 177.300 0.002 0.000 1.169 220 P CA 1.632 64.643 63.100 -0.149 0.000 0.908 220 P CB 0.134 31.962 31.700 0.213 0.000 0.791 221 E N -0.030 120.245 120.200 0.126 0.000 2.097 221 E HA -0.242 4.118 4.350 0.017 0.000 0.196 221 E C 1.372 178.015 176.600 0.071 0.000 1.000 221 E CA 1.727 58.212 56.400 0.141 0.000 0.804 221 E CB -1.529 28.220 29.700 0.083 0.000 0.740 221 E HN 0.300 nan 8.360 nan 0.000 0.454 222 D N 1.147 121.545 120.400 -0.002 0.000 2.103 222 D HA -0.063 4.587 4.640 0.017 0.000 0.199 222 D C 2.299 178.568 176.300 -0.052 0.000 0.978 222 D CA 0.715 54.703 54.000 -0.020 0.000 0.829 222 D CB -0.332 40.448 40.800 -0.033 0.000 0.981 222 D HN 0.193 nan 8.370 nan 0.000 0.464 223 L N -0.306 120.824 121.223 -0.155 0.000 2.156 223 L HA -0.111 4.240 4.340 0.017 0.000 0.208 223 L C 2.054 178.822 176.870 -0.169 0.000 1.095 223 L CA 0.835 55.542 54.840 -0.221 0.000 0.770 223 L CB -0.041 41.795 42.059 -0.371 0.000 0.914 223 L HN -0.156 nan 8.230 nan 0.000 0.439 224 F N 0.130 120.092 119.950 0.019 0.000 2.118 224 F HA -0.143 4.394 4.527 0.017 0.000 0.293 224 F C 2.380 178.190 175.800 0.015 0.000 1.102 224 F CA 1.065 59.078 58.000 0.022 0.000 1.247 224 F CB -0.752 38.263 39.000 0.026 0.000 1.017 224 F HN 0.112 nan 8.300 nan 0.000 0.475 225 D N 0.022 120.545 120.400 0.205 0.000 2.120 225 D HA -0.048 4.602 4.640 0.017 0.000 0.202 225 D C 1.035 177.377 176.300 0.071 0.000 0.972 225 D CA 0.919 54.989 54.000 0.118 0.000 0.837 225 D CB -0.235 40.620 40.800 0.090 0.000 0.989 225 D HN 0.301 nan 8.370 nan 0.000 0.469 226 R N 1.435 121.963 120.500 0.047 0.000 3.057 226 R HA 0.337 4.688 4.340 0.017 0.000 0.291 226 R C -2.689 173.614 176.300 0.006 0.000 1.394 226 R CA -1.455 54.658 56.100 0.023 0.000 1.630 226 R CB 0.419 30.728 30.300 0.014 0.000 1.268 226 R HN -0.032 nan 8.270 nan 0.000 0.621 227 P HA -0.012 nan 4.420 nan 0.000 0.267 227 P C -0.149 177.147 177.300 -0.007 0.000 1.205 227 P CA 0.042 63.131 63.100 -0.018 0.000 0.765 227 P CB 1.240 32.924 31.700 -0.027 0.000 0.828 228 Q N 0.570 120.373 119.800 0.004 0.000 2.376 228 Q HA 0.009 4.360 4.340 0.017 0.000 0.206 228 Q C 0.694 176.717 176.000 0.038 0.000 0.921 228 Q CA 1.049 56.862 55.803 0.018 0.000 0.911 228 Q CB 0.060 28.813 28.738 0.024 0.000 1.032 228 Q HN 0.650 nan 8.270 nan 0.000 0.510 229 H N 1.051 120.100 119.070 -0.035 0.000 2.472 229 H HA 0.125 4.691 4.556 0.018 0.000 0.338 229 H C 0.716 176.030 175.328 -0.024 0.000 1.133 229 H CA -0.159 55.881 56.048 -0.014 0.000 1.216 229 H CB 1.464 31.238 29.762 0.021 0.000 1.497 229 H HN -0.045 nan 8.280 nan 0.000 0.500 230 E N 3.717 123.846 120.200 -0.118 0.000 2.049 230 E HA -0.179 4.181 4.350 0.017 0.000 0.198 230 E C 1.974 178.668 176.600 0.157 0.000 1.007 230 E CA 0.947 57.351 56.400 0.006 0.000 0.809 230 E CB 0.132 29.798 29.700 -0.057 0.000 0.749 230 E HN 0.604 nan 8.360 nan 0.000 0.450 231 R N 0.156 120.893 120.500 0.395 0.000 2.105 231 R HA -0.076 4.275 4.340 0.017 0.000 0.239 231 R C 2.338 178.703 176.300 0.109 0.000 1.135 231 R CA 1.438 57.746 56.100 0.347 0.000 0.967 231 R CB -0.888 29.691 30.300 0.465 0.000 0.861 231 R HN 0.211 nan 8.270 nan 0.000 0.442 232 T N 1.309 115.764 114.554 -0.165 0.000 2.821 232 T HA -0.075 4.285 4.350 0.017 0.000 0.267 232 T C 1.743 176.275 174.700 -0.280 0.000 1.046 232 T CA 1.213 62.828 62.100 -0.808 0.000 1.139 232 T CB 0.027 68.545 68.868 -0.584 0.000 0.871 232 T HN 0.326 nan 8.240 nan 0.000 0.454 233 K N 1.272 121.626 120.400 -0.075 0.000 2.062 233 K HA 0.141 4.471 4.320 0.017 0.000 0.205 233 K C 2.732 179.350 176.600 0.030 0.000 1.051 233 K CA 1.047 57.329 56.287 -0.008 0.000 0.941 233 K CB -0.254 32.249 32.500 0.005 0.000 0.719 233 K HN 0.254 nan 8.250 nan 0.000 0.440 234 A N 1.223 124.082 122.820 0.064 0.000 1.902 234 A HA -0.181 4.149 4.320 0.017 0.000 0.217 234 A C 2.030 179.692 177.584 0.131 0.000 1.181 234 A CA 1.271 53.366 52.037 0.097 0.000 0.623 234 A CB -0.692 18.388 19.000 0.133 0.000 0.818 234 A HN 0.378 nan 8.150 nan 0.000 0.443 235 F N 0.484 120.460 119.950 0.043 0.000 2.113 235 F HA -0.035 4.501 4.527 0.016 0.000 0.297 235 F C 1.719 177.562 175.800 0.072 0.000 1.103 235 F CA 1.484 59.546 58.000 0.103 0.000 1.248 235 F CB -0.171 38.966 39.000 0.229 0.000 0.999 235 F HN 0.100 nan 8.300 nan 0.000 0.475 236 L N 0.441 121.721 121.223 0.094 0.000 2.549 236 L HA -0.127 4.223 4.340 0.017 0.000 0.229 236 L C 2.325 179.190 176.870 -0.008 0.000 1.158 236 L CA 1.040 55.900 54.840 0.034 0.000 0.842 236 L CB -0.843 41.297 42.059 0.135 0.000 0.952 236 L HN 0.359 nan 8.230 nan 0.000 0.452 237 S N -1.879 113.811 115.700 -0.016 0.000 2.527 237 S HA 0.021 4.502 4.470 0.017 0.000 0.222 237 S C 0.886 175.485 174.600 -0.002 0.000 0.985 237 S CA -0.112 58.096 58.200 0.014 0.000 0.921 237 S CB -0.033 63.166 63.200 -0.002 0.000 0.772 237 S HN 0.110 nan 8.310 nan 0.000 0.529 238 K N 3.302 123.642 120.400 -0.101 0.000 2.315 238 K HA 0.211 4.541 4.320 0.017 0.000 0.291 238 K C 0.427 176.979 176.600 -0.079 0.000 1.074 238 K CA 0.268 56.488 56.287 -0.112 0.000 0.936 238 K CB 0.408 32.769 32.500 -0.232 0.000 1.049 238 K HN 0.790 nan 8.250 nan 0.000 0.471 239 V N 4.562 124.509 119.914 0.054 0.000 5.998 239 V HA -0.235 3.895 4.120 0.017 0.000 0.253 239 V C 0.244 176.382 176.094 0.072 0.000 0.630 239 V CA 0.592 62.942 62.300 0.083 0.000 0.750 239 V CB -2.385 29.390 31.823 -0.080 0.000 0.744 239 V HN 0.651 nan 8.190 nan 0.000 0.481 240 F N 0.000 119.896 119.950 -0.090 0.000 2.286 240 F HA 0.000 4.537 4.527 0.017 0.000 0.279 240 F CA 0.000 57.958 58.000 -0.070 0.000 1.383 240 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 240 F HN 0.000 nan 8.300 nan 0.000 0.574