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 3iqz_1_F DATA FIRST_RESID 2 DATA SEQUENCE TVAKAIFIKC GNLGTSMMMD MLLDERADRE DVEFRVVGTS VKMDPECVEA DATA SEQUENCE AVEMALDIAE DFEPDFIVYG GPNPAAPGPS KAREMLADSE YPAVIIGDAP DATA SEQUENCE GLKVKDEMEE QGLGYILVKP DAMLGARREF LDPVEMAIYN ADLMKVLAAT DATA SEQUENCE GVFRVVQEAF DELIEKAKED EISENDLPKL VIDRNTLLER EEFENPYAMV DATA SEQUENCE KAMAALEIAE NVADVSVEGC FVEQDKERYV PIVASAHEMM RKAAELADEA DATA SEQUENCE RELEKSNDAV LRTPHAPDGK VLSKRKFMED PE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.688 174.700 -0.020 0.000 1.109 2 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 3 V N 2.633 122.523 119.914 -0.039 0.000 2.364 3 V HA 0.723 4.837 4.120 -0.010 0.000 0.272 3 V C 1.108 177.164 176.094 -0.062 0.000 1.036 3 V CA -0.389 61.876 62.300 -0.059 0.000 0.880 3 V CB 0.788 32.563 31.823 -0.081 0.000 0.991 3 V HN 1.312 nan 8.190 nan 0.000 0.460 4 A N 6.205 129.005 122.820 -0.033 0.000 2.388 4 A HA 0.567 4.881 4.320 -0.010 0.000 0.257 4 A C 0.160 177.706 177.584 -0.062 0.000 1.095 4 A CA -0.246 51.791 52.037 -0.001 0.000 0.791 4 A CB 0.305 19.374 19.000 0.115 0.000 1.029 4 A HN 0.813 nan 8.150 nan 0.000 0.489 5 K N 0.504 120.831 120.400 -0.122 0.000 2.316 5 K HA 0.725 5.039 4.320 -0.010 0.000 0.251 5 K C -0.783 175.702 176.600 -0.192 0.000 0.934 5 K CA -0.441 55.739 56.287 -0.179 0.000 0.802 5 K CB 2.478 34.605 32.500 -0.621 0.000 1.171 5 K HN 0.887 nan 8.250 nan 0.000 0.426 6 A N 2.727 125.575 122.820 0.048 0.000 2.594 6 A HA 0.682 4.997 4.320 -0.010 0.000 0.295 6 A C -1.349 176.174 177.584 -0.102 0.000 1.071 6 A CA -0.755 51.045 52.037 -0.395 0.000 0.685 6 A CB 1.014 19.284 19.000 -1.217 0.000 1.285 6 A HN 0.659 nan 8.150 nan 0.000 0.405 7 I N 1.011 121.387 120.570 -0.324 0.000 2.433 7 I HA 0.476 4.641 4.170 -0.010 0.000 0.292 7 I C -1.301 174.597 176.117 -0.365 0.000 1.001 7 I CA -0.331 60.847 61.300 -0.204 0.000 1.119 7 I CB 1.650 39.565 38.000 -0.142 0.000 1.289 7 I HN 0.540 nan 8.210 nan 0.000 0.438 8 F N 6.134 125.975 119.950 -0.182 0.000 2.443 8 F HA 0.571 5.093 4.527 -0.010 0.000 0.335 8 F C 0.120 175.848 175.800 -0.119 0.000 1.104 8 F CA -0.568 57.329 58.000 -0.173 0.000 1.013 8 F CB 1.340 40.184 39.000 -0.260 0.000 1.136 8 F HN 0.138 nan 8.300 nan 0.000 0.470 9 I N 3.574 124.180 120.570 0.060 0.000 2.389 9 I HA 0.372 4.536 4.170 -0.010 0.000 0.288 9 I C -0.840 175.190 176.117 -0.145 0.000 0.999 9 I CA -0.810 60.496 61.300 0.010 0.000 1.129 9 I CB 1.633 39.711 38.000 0.130 0.000 1.288 9 I HN 0.469 nan 8.210 nan 0.000 0.444 10 K N 5.933 126.260 120.400 -0.121 0.000 2.425 10 K HA 0.616 4.930 4.320 -0.010 0.000 0.259 10 K C -1.473 175.046 176.600 -0.135 0.000 0.978 10 K CA -0.494 55.686 56.287 -0.179 0.000 0.883 10 K CB 1.858 34.296 32.500 -0.103 0.000 1.110 10 K HN 0.550 nan 8.250 nan 0.000 0.436 11 C N 2.203 121.387 119.300 -0.194 0.000 2.396 11 C HA 0.775 5.229 4.460 -0.010 0.000 0.321 11 C C 0.829 175.809 174.990 -0.017 0.000 1.233 11 C CA -0.410 58.590 59.018 -0.031 0.000 1.440 11 C CB 0.388 28.198 27.740 0.117 0.000 2.110 11 C HN 1.119 nan 8.230 nan 0.000 0.473 12 G N 3.793 112.601 108.800 0.014 0.000 2.752 12 G HA2 -0.097 3.857 3.960 -0.010 0.000 0.234 12 G HA3 -0.097 3.857 3.960 -0.010 0.000 0.234 12 G C -0.983 173.921 174.900 0.006 0.000 1.367 12 G CA -0.067 45.048 45.100 0.025 0.000 0.879 12 G HN 0.994 nan 8.290 nan 0.000 0.563 13 N N -1.511 117.204 118.700 0.026 0.000 2.336 13 N HA 0.704 5.439 4.740 -0.010 0.000 0.290 13 N C -1.160 174.385 175.510 0.059 0.000 1.058 13 N CA -0.700 52.368 53.050 0.030 0.000 0.865 13 N CB 1.506 40.014 38.487 0.036 0.000 1.581 13 N HN 0.642 nan 8.380 nan 0.000 0.480 14 L N 1.266 122.527 121.223 0.065 0.000 2.327 14 L HA 0.643 4.977 4.340 -0.010 0.000 0.258 14 L C 1.610 178.552 176.870 0.121 0.000 1.024 14 L CA -0.419 54.482 54.840 0.102 0.000 0.825 14 L CB 1.648 43.767 42.059 0.099 0.000 1.386 14 L HN 0.780 nan 8.230 nan 0.000 0.417 15 G N -0.044 108.852 108.800 0.159 0.000 2.440 15 G HA2 -0.207 3.747 3.960 -0.010 0.000 0.218 15 G HA3 -0.207 3.747 3.960 -0.010 0.000 0.218 15 G C 0.993 176.057 174.900 0.272 0.000 1.154 15 G CA 1.495 46.722 45.100 0.212 0.000 0.767 15 G HN 0.639 nan 8.290 nan 0.000 0.552 16 T N 1.134 115.853 114.554 0.275 0.000 2.857 16 T HA -0.100 4.244 4.350 -0.010 0.000 0.266 16 T C 2.869 177.626 174.700 0.096 0.000 1.048 16 T CA 1.751 64.021 62.100 0.283 0.000 1.139 16 T CB -0.255 68.785 68.868 0.287 0.000 0.874 16 T HN 0.524 nan 8.240 nan 0.000 0.455 17 S N 1.477 117.223 115.700 0.075 0.000 2.436 17 S HA 0.028 4.492 4.470 -0.010 0.000 0.228 17 S C 2.116 176.682 174.600 -0.056 0.000 1.014 17 S CA 0.653 58.858 58.200 0.009 0.000 0.950 17 S CB -0.569 62.625 63.200 -0.009 0.000 0.784 17 S HN 0.488 nan 8.310 nan 0.000 0.504 18 M N 0.369 119.951 119.600 -0.030 0.000 2.117 18 M HA 0.042 4.516 4.480 -0.010 0.000 0.262 18 M C 1.775 177.994 176.300 -0.136 0.000 1.065 18 M CA 1.615 56.880 55.300 -0.059 0.000 1.114 18 M CB -0.173 32.427 32.600 -0.000 0.000 1.361 18 M HN 0.252 nan 8.290 nan 0.000 0.408 19 M N 0.080 119.567 119.600 -0.188 0.000 2.465 19 M HA 0.066 4.540 4.480 -0.010 0.000 0.249 19 M C 2.010 178.071 176.300 -0.397 0.000 1.130 19 M CA 0.433 55.530 55.300 -0.339 0.000 1.067 19 M CB -0.327 31.921 32.600 -0.586 0.000 1.394 19 M HN 0.560 nan 8.290 nan 0.000 0.483 20 M N 0.711 120.115 119.600 -0.326 0.000 2.089 20 M HA -0.246 4.229 4.480 -0.010 0.000 0.257 20 M C 1.351 177.317 176.300 -0.556 0.000 1.071 20 M CA 2.424 57.539 55.300 -0.309 0.000 1.096 20 M CB -1.334 31.192 32.600 -0.123 0.000 1.330 20 M HN 0.145 nan 8.290 nan 0.000 0.403 21 D N 0.883 120.746 120.400 -0.895 0.000 2.097 21 D HA -0.165 4.469 4.640 -0.010 0.000 0.197 21 D C 2.009 177.990 176.300 -0.532 0.000 0.984 21 D CA 1.644 54.906 54.000 -1.230 0.000 0.826 21 D CB -0.688 39.145 40.800 -1.611 0.000 0.973 21 D HN 0.542 nan 8.370 nan 0.000 0.460 22 M N 0.243 119.619 119.600 -0.373 0.000 2.279 22 M HA -0.035 4.439 4.480 -0.010 0.000 0.264 22 M C 2.362 178.584 176.300 -0.130 0.000 1.062 22 M CA 0.886 56.070 55.300 -0.194 0.000 1.099 22 M CB -0.269 32.226 32.600 -0.175 0.000 1.394 22 M HN -0.032 nan 8.290 nan 0.000 0.426 23 L N -0.078 121.041 121.223 -0.174 0.000 2.450 23 L HA -0.142 4.192 4.340 -0.010 0.000 0.224 23 L C 1.805 178.722 176.870 0.078 0.000 1.149 23 L CA 0.596 55.393 54.840 -0.072 0.000 0.816 23 L CB -0.417 41.571 42.059 -0.118 0.000 0.932 23 L HN 0.396 nan 8.230 nan 0.000 0.449 24 L N -1.463 119.775 121.223 0.025 0.000 2.590 24 L HA 0.167 4.502 4.340 -0.010 0.000 0.227 24 L C 0.174 176.958 176.870 -0.144 0.000 1.099 24 L CA 0.163 55.029 54.840 0.043 0.000 0.872 24 L CB 0.232 42.354 42.059 0.104 0.000 1.088 24 L HN 0.070 nan 8.230 nan 0.000 0.479 25 D N 0.345 120.734 120.400 -0.019 0.000 3.118 25 D HA -0.013 4.622 4.640 -0.010 0.000 0.286 25 D C 1.216 177.528 176.300 0.019 0.000 1.255 25 D CA 0.045 54.020 54.000 -0.042 0.000 0.748 25 D CB 0.596 41.379 40.800 -0.030 0.000 1.332 25 D HN 0.147 nan 8.370 nan 0.000 0.575 26 E N 0.547 120.797 120.200 0.083 0.000 2.268 26 E HA -0.134 4.210 4.350 -0.010 0.000 0.195 26 E C 0.706 177.326 176.600 0.033 0.000 0.995 26 E CA 0.601 57.036 56.400 0.058 0.000 0.836 26 E CB 0.152 29.902 29.700 0.084 0.000 0.763 26 E HN 0.344 nan 8.360 nan 0.000 0.491 27 R N -0.367 120.153 120.500 0.034 0.000 2.508 27 R HA 0.385 4.720 4.340 -0.010 0.000 0.300 27 R C 0.572 176.872 176.300 -0.000 0.000 0.970 27 R CA 0.382 56.491 56.100 0.016 0.000 1.102 27 R CB 0.781 31.093 30.300 0.019 0.000 1.246 27 R HN 0.200 nan 8.270 nan 0.000 0.539 28 A N 2.184 124.998 122.820 -0.010 0.000 2.816 28 A HA -0.238 4.076 4.320 -0.010 0.000 0.270 28 A C 0.612 178.176 177.584 -0.034 0.000 1.413 28 A CA 1.696 53.715 52.037 -0.030 0.000 0.866 28 A CB -1.744 17.238 19.000 -0.029 0.000 1.032 28 A HN 0.597 nan 8.150 nan 0.000 0.642 29 D N -1.177 119.210 120.400 -0.022 0.000 2.369 29 D HA 0.165 4.800 4.640 -0.010 0.000 0.211 29 D C 0.602 176.883 176.300 -0.031 0.000 1.077 29 D CA -0.065 53.922 54.000 -0.021 0.000 0.842 29 D CB -0.181 40.616 40.800 -0.005 0.000 0.947 29 D HN 0.634 nan 8.370 nan 0.000 0.509 30 R N 0.987 121.455 120.500 -0.053 0.000 2.484 30 R HA 0.116 4.450 4.340 -0.010 0.000 0.293 30 R C 0.342 176.589 176.300 -0.088 0.000 1.023 30 R CA 0.391 56.446 56.100 -0.074 0.000 1.037 30 R CB 0.545 30.765 30.300 -0.133 0.000 0.951 30 R HN 0.257 nan 8.270 nan 0.000 0.418 31 E N 1.240 121.402 120.200 -0.063 0.000 2.481 31 E HA -0.059 4.285 4.350 -0.010 0.000 0.198 31 E C 0.072 176.629 176.600 -0.071 0.000 1.027 31 E CA 0.127 56.489 56.400 -0.063 0.000 0.900 31 E CB 0.427 30.103 29.700 -0.039 0.000 0.993 31 E HN 0.592 nan 8.360 nan 0.000 0.482 32 D N 0.575 120.928 120.400 -0.078 0.000 2.402 32 D HA 0.002 4.636 4.640 -0.010 0.000 0.216 32 D C 0.381 176.620 176.300 -0.103 0.000 1.128 32 D CA -0.053 53.908 54.000 -0.065 0.000 0.833 32 D CB 0.392 41.178 40.800 -0.024 0.000 0.971 32 D HN 0.015 nan 8.370 nan 0.000 0.503 33 V N -3.255 116.540 119.914 -0.200 0.000 3.087 33 V HA 0.740 4.854 4.120 -0.010 0.000 0.306 33 V C -1.381 174.413 176.094 -0.500 0.000 1.187 33 V CA -0.963 61.116 62.300 -0.367 0.000 0.999 33 V CB 2.379 33.880 31.823 -0.538 0.000 1.049 33 V HN 0.056 nan 8.190 nan 0.000 0.431 34 E N 2.213 122.088 120.200 -0.542 0.000 2.307 34 E HA 0.610 4.955 4.350 -0.010 0.000 0.280 34 E C -2.147 174.450 176.600 -0.005 0.000 0.900 34 E CA -0.513 55.714 56.400 -0.289 0.000 0.790 34 E CB 1.986 31.682 29.700 -0.007 0.000 1.261 34 E HN 0.730 nan 8.360 nan 0.000 0.405 35 F N 2.548 122.589 119.950 0.153 0.000 2.546 35 F HA 0.646 5.167 4.527 -0.010 0.000 0.320 35 F C 0.413 176.158 175.800 -0.093 0.000 1.076 35 F CA -1.342 56.728 58.000 0.116 0.000 0.928 35 F CB 1.748 40.816 39.000 0.112 0.000 1.189 35 F HN 0.126 nan 8.300 nan 0.000 0.465 36 R N 1.642 122.149 120.500 0.012 0.000 2.670 36 R HA 0.682 5.016 4.340 -0.010 0.000 0.289 36 R C -1.485 174.799 176.300 -0.025 0.000 0.965 36 R CA -0.973 55.018 56.100 -0.182 0.000 0.899 36 R CB 2.344 32.334 30.300 -0.517 0.000 1.173 36 R HN 0.409 nan 8.270 nan 0.000 0.456 37 V N 3.078 122.968 119.914 -0.040 0.000 2.487 37 V HA 0.537 4.651 4.120 -0.010 0.000 0.298 37 V C -0.053 176.017 176.094 -0.039 0.000 1.028 37 V CA -0.827 61.467 62.300 -0.011 0.000 0.860 37 V CB 1.926 33.714 31.823 -0.057 0.000 0.991 37 V HN 0.607 nan 8.190 nan 0.000 0.427 38 V N 1.664 121.564 119.914 -0.023 0.000 3.040 38 V HA 1.157 5.271 4.120 -0.010 0.000 0.312 38 V C -0.038 176.049 176.094 -0.012 0.000 1.115 38 V CA -0.164 62.121 62.300 -0.025 0.000 0.998 38 V CB 1.772 33.579 31.823 -0.026 0.000 1.042 38 V HN 1.237 nan 8.190 nan 0.000 0.433 39 G N 0.527 109.322 108.800 -0.009 0.000 2.451 39 G HA2 0.561 4.515 3.960 -0.010 0.000 0.292 39 G HA3 0.561 4.515 3.960 -0.010 0.000 0.292 39 G C -0.317 174.586 174.900 0.006 0.000 1.427 39 G CA 0.140 45.238 45.100 -0.003 0.000 0.792 39 G HN 1.637 nan 8.290 nan 0.000 0.498 40 T N -1.982 112.581 114.554 0.015 0.000 3.293 40 T HA 0.559 4.903 4.350 -0.010 0.000 0.276 40 T C 0.977 175.685 174.700 0.012 0.000 1.003 40 T CA 0.931 63.042 62.100 0.018 0.000 0.916 40 T CB -0.038 68.851 68.868 0.034 0.000 1.134 40 T HN 2.158 nan 8.240 nan 0.000 0.530 41 S N 1.433 117.134 115.700 0.002 0.000 3.736 41 S HA -0.308 4.156 4.470 -0.010 0.000 0.627 41 S C 1.539 176.143 174.600 0.006 0.000 2.426 41 S CA 2.097 60.296 58.200 -0.001 0.000 4.022 41 S CB -1.414 61.787 63.200 0.001 0.000 0.237 41 S HN 1.545 nan 8.310 nan 0.000 0.967 42 V N 0.177 120.097 119.914 0.011 0.000 3.141 42 V HA 0.316 4.430 4.120 -0.010 0.000 0.265 42 V C 0.980 177.091 176.094 0.029 0.000 1.126 42 V CA 1.816 64.127 62.300 0.018 0.000 1.141 42 V CB -0.817 31.016 31.823 0.017 0.000 0.743 42 V HN 0.507 nan 8.190 nan 0.000 0.492 43 K N 1.983 122.401 120.400 0.029 0.000 2.339 43 K HA 0.492 4.806 4.320 -0.010 0.000 0.286 43 K C 0.329 176.962 176.600 0.054 0.000 1.050 43 K CA 0.224 56.533 56.287 0.038 0.000 0.956 43 K CB 1.010 33.529 32.500 0.031 0.000 0.990 43 K HN 0.624 nan 8.250 nan 0.000 0.475 44 M N 0.349 119.988 119.600 0.065 0.000 2.848 44 M HA 0.147 4.622 4.480 -0.010 0.000 0.420 44 M C -0.548 175.799 176.300 0.079 0.000 1.304 44 M CA -0.754 54.602 55.300 0.092 0.000 0.844 44 M CB 0.392 33.058 32.600 0.111 0.000 1.451 44 M HN 0.288 nan 8.290 nan 0.000 0.511 45 D N 0.501 120.935 120.400 0.057 0.000 2.358 45 D HA 0.242 4.877 4.640 -0.010 0.000 0.244 45 D C -2.086 174.236 176.300 0.037 0.000 1.163 45 D CA -1.200 52.825 54.000 0.041 0.000 0.945 45 D CB 0.565 41.385 40.800 0.033 0.000 1.152 45 D HN -0.078 nan 8.370 nan 0.000 0.451 46 P HA -0.204 nan 4.420 nan 0.000 0.216 46 P C 1.050 178.361 177.300 0.018 0.000 1.157 46 P CA 1.698 64.806 63.100 0.014 0.000 0.880 46 P CB 0.172 31.876 31.700 0.006 0.000 0.791 47 E N -1.194 119.017 120.200 0.019 0.000 2.051 47 E HA -0.155 4.189 4.350 -0.010 0.000 0.192 47 E C 2.194 178.810 176.600 0.027 0.000 0.991 47 E CA 1.298 57.710 56.400 0.020 0.000 0.799 47 E CB -1.346 28.364 29.700 0.017 0.000 0.748 47 E HN 0.236 nan 8.360 nan 0.000 0.449 48 C N -0.065 119.255 119.300 0.034 0.000 2.432 48 C HA -0.089 4.365 4.460 -0.010 0.000 0.277 48 C C 2.679 177.705 174.990 0.060 0.000 1.249 48 C CA 0.485 59.529 59.018 0.043 0.000 1.725 48 C CB -0.800 26.968 27.740 0.047 0.000 2.028 48 C HN 0.233 nan 8.230 nan 0.000 0.477 49 V N 0.878 120.835 119.914 0.071 0.000 2.343 49 V HA -0.242 3.872 4.120 -0.010 0.000 0.247 49 V C 2.478 178.609 176.094 0.061 0.000 1.051 49 V CA 2.317 64.676 62.300 0.098 0.000 1.036 49 V CB -0.811 31.059 31.823 0.079 0.000 0.654 49 V HN 0.640 nan 8.190 nan 0.000 0.451 50 E N 0.371 120.590 120.200 0.031 0.000 2.118 50 E HA -0.239 4.105 4.350 -0.010 0.000 0.195 50 E C 2.178 178.797 176.600 0.031 0.000 0.992 50 E CA 1.444 57.857 56.400 0.021 0.000 0.804 50 E CB -0.213 29.495 29.700 0.013 0.000 0.741 50 E HN 0.578 nan 8.360 nan 0.000 0.458 51 A N 0.942 123.782 122.820 0.034 0.000 1.929 51 A HA 0.007 4.322 4.320 -0.010 0.000 0.216 51 A C 2.348 179.955 177.584 0.037 0.000 1.176 51 A CA 1.486 53.541 52.037 0.031 0.000 0.628 51 A CB -0.589 18.426 19.000 0.026 0.000 0.816 51 A HN 0.412 nan 8.150 nan 0.000 0.444 52 A N -0.432 122.421 122.820 0.055 0.000 1.873 52 A HA 0.010 4.324 4.320 -0.010 0.000 0.215 52 A C 2.173 179.799 177.584 0.068 0.000 1.186 52 A CA 1.722 53.799 52.037 0.066 0.000 0.616 52 A CB -0.927 18.135 19.000 0.103 0.000 0.823 52 A HN 0.391 nan 8.150 nan 0.000 0.442 53 V N 0.299 120.259 119.914 0.078 0.000 2.490 53 V HA -0.254 3.860 4.120 -0.010 0.000 0.250 53 V C 2.350 178.470 176.094 0.044 0.000 1.061 53 V CA 2.180 64.520 62.300 0.067 0.000 1.064 53 V CB -0.851 31.001 31.823 0.047 0.000 0.670 53 V HN 0.612 nan 8.190 nan 0.000 0.461 54 E N -0.487 119.735 120.200 0.037 0.000 2.106 54 E HA -0.173 4.171 4.350 -0.010 0.000 0.192 54 E C 2.292 178.905 176.600 0.023 0.000 0.984 54 E CA 1.196 57.615 56.400 0.031 0.000 0.806 54 E CB -0.181 29.535 29.700 0.027 0.000 0.750 54 E HN 0.529 nan 8.360 nan 0.000 0.458 55 M N 0.567 120.177 119.600 0.018 0.000 2.073 55 M HA -0.235 4.239 4.480 -0.010 0.000 0.258 55 M C 2.584 178.879 176.300 -0.008 0.000 1.070 55 M CA 1.670 56.972 55.300 0.004 0.000 1.103 55 M CB -0.434 32.166 32.600 0.001 0.000 1.321 55 M HN 0.144 nan 8.290 nan 0.000 0.405 56 A N 0.487 123.303 122.820 -0.006 0.000 1.892 56 A HA -0.188 4.126 4.320 -0.010 0.000 0.218 56 A C 2.062 179.622 177.584 -0.039 0.000 1.188 56 A CA 1.709 53.726 52.037 -0.032 0.000 0.631 56 A CB -1.064 17.926 19.000 -0.017 0.000 0.822 56 A HN 0.496 nan 8.150 nan 0.000 0.447 57 L N -0.786 120.438 121.223 0.002 0.000 2.093 57 L HA -0.154 4.181 4.340 -0.010 0.000 0.208 57 L C 2.142 179.041 176.870 0.049 0.000 1.085 57 L CA 1.205 56.068 54.840 0.039 0.000 0.755 57 L CB -0.697 41.414 42.059 0.088 0.000 0.904 57 L HN 0.303 nan 8.230 nan 0.000 0.435 58 D N 0.589 121.009 120.400 0.032 0.000 2.092 58 D HA -0.183 4.451 4.640 -0.010 0.000 0.193 58 D C 2.242 178.559 176.300 0.027 0.000 0.994 58 D CA 1.449 55.468 54.000 0.032 0.000 0.828 58 D CB -0.166 40.645 40.800 0.019 0.000 0.963 58 D HN 0.275 nan 8.370 nan 0.000 0.450 59 I N 1.154 121.725 120.570 0.001 0.000 2.361 59 I HA -0.246 3.919 4.170 -0.010 0.000 0.251 59 I C 2.412 178.554 176.117 0.042 0.000 1.133 59 I CA 0.926 62.221 61.300 -0.008 0.000 1.413 59 I CB -0.131 37.824 38.000 -0.075 0.000 1.073 59 I HN -0.079 nan 8.210 nan 0.000 0.424 60 A N 0.342 123.167 122.820 0.009 0.000 1.972 60 A HA -0.233 4.081 4.320 -0.010 0.000 0.219 60 A C 2.181 179.834 177.584 0.115 0.000 1.169 60 A CA 1.624 53.652 52.037 -0.016 0.000 0.635 60 A CB -0.546 18.270 19.000 -0.306 0.000 0.810 60 A HN 0.465 nan 8.150 nan 0.000 0.446 61 E N -0.052 120.224 120.200 0.127 0.000 2.049 61 E HA -0.236 4.108 4.350 -0.010 0.000 0.198 61 E C 1.365 178.032 176.600 0.113 0.000 1.007 61 E CA 1.519 57.999 56.400 0.134 0.000 0.809 61 E CB -0.272 29.485 29.700 0.095 0.000 0.749 61 E HN 0.603 nan 8.360 nan 0.000 0.450 62 D N -0.225 120.238 120.400 0.105 0.000 2.183 62 D HA -0.074 4.561 4.640 -0.010 0.000 0.205 62 D C 1.694 178.079 176.300 0.141 0.000 0.962 62 D CA 0.450 54.511 54.000 0.102 0.000 0.849 62 D CB -0.305 40.547 40.800 0.087 0.000 0.978 62 D HN 0.046 nan 8.370 nan 0.000 0.488 63 F N 1.643 121.585 119.950 -0.012 0.000 2.186 63 F HA -0.068 4.453 4.527 -0.010 0.000 0.299 63 F C 0.412 176.200 175.800 -0.020 0.000 1.090 63 F CA 0.959 58.941 58.000 -0.030 0.000 1.307 63 F CB -0.017 38.947 39.000 -0.061 0.000 1.019 63 F HN -0.112 nan 8.300 nan 0.000 0.489 64 E N 0.491 120.687 120.200 -0.006 0.000 2.230 64 E HA -0.198 4.146 4.350 -0.010 0.000 0.206 64 E C -2.274 174.218 176.600 -0.179 0.000 1.309 64 E CA 0.094 56.475 56.400 -0.030 0.000 0.697 64 E CB -1.756 27.921 29.700 -0.038 0.000 1.146 64 E HN 0.283 nan 8.360 nan 0.000 0.363 65 P HA -0.020 nan 4.420 nan 0.000 0.271 65 P C 0.219 177.484 177.300 -0.058 0.000 1.218 65 P CA 0.040 63.004 63.100 -0.227 0.000 0.780 65 P CB 0.732 32.331 31.700 -0.168 0.000 0.901 66 D N 0.858 121.213 120.400 -0.076 0.000 2.234 66 D HA 0.033 4.667 4.640 -0.010 0.000 0.205 66 D C 0.662 177.127 176.300 0.275 0.000 0.962 66 D CA 1.428 55.493 54.000 0.109 0.000 0.855 66 D CB 0.063 40.953 40.800 0.150 0.000 0.951 66 D HN 0.476 nan 8.370 nan 0.000 0.500 67 F N -1.127 118.850 119.950 0.046 0.000 2.741 67 F HA 0.542 5.063 4.527 -0.010 0.000 0.313 67 F C -1.742 174.017 175.800 -0.067 0.000 1.153 67 F CA -1.376 56.643 58.000 0.033 0.000 0.931 67 F CB 1.001 40.024 39.000 0.037 0.000 1.335 67 F HN -0.390 nan 8.300 nan 0.000 0.460 68 I N 2.168 122.843 120.570 0.174 0.000 2.608 68 I HA 0.647 4.812 4.170 -0.010 0.000 0.295 68 I C -1.235 174.933 176.117 0.086 0.000 1.049 68 I CA -1.364 59.921 61.300 -0.025 0.000 1.063 68 I CB 2.268 40.252 38.000 -0.028 0.000 1.248 68 I HN 0.520 nan 8.210 nan 0.000 0.424 69 V N 5.079 124.937 119.914 -0.093 0.000 2.540 69 V HA 0.345 4.459 4.120 -0.010 0.000 0.302 69 V C -1.255 174.909 176.094 0.116 0.000 1.035 69 V CA -0.782 61.534 62.300 0.026 0.000 0.873 69 V CB 1.896 33.614 31.823 -0.175 0.000 0.992 69 V HN 0.549 nan 8.190 nan 0.000 0.428 70 Y N 2.895 123.251 120.300 0.092 0.000 2.328 70 Y HA 0.778 5.322 4.550 -0.010 0.000 0.336 70 Y C 0.238 176.212 175.900 0.123 0.000 0.960 70 Y CA -0.524 57.631 58.100 0.091 0.000 1.134 70 Y CB 1.795 40.299 38.460 0.073 0.000 1.166 70 Y HN 0.721 nan 8.280 nan 0.000 0.464 71 G N 2.769 111.271 108.800 -0.497 0.000 2.590 71 G HA2 0.656 4.610 3.960 -0.010 0.000 0.310 71 G HA3 0.656 4.610 3.960 -0.010 0.000 0.310 71 G C -0.786 173.870 174.900 -0.407 0.000 1.347 71 G CA -0.377 44.573 45.100 -0.250 0.000 0.963 71 G HN 1.193 nan 8.290 nan 0.000 0.494 72 G N 1.533 110.248 108.800 -0.141 0.000 2.320 72 G HA2 0.584 4.538 3.960 -0.010 0.000 0.296 72 G HA3 0.584 4.538 3.960 -0.010 0.000 0.296 72 G C -3.459 171.487 174.900 0.077 0.000 1.306 72 G CA -0.721 44.350 45.100 -0.048 0.000 0.836 72 G HN 0.576 nan 8.290 nan 0.000 0.517 73 P HA 0.223 nan 4.420 nan 0.000 0.272 73 P C 0.083 177.454 177.300 0.119 0.000 1.230 73 P CA -0.046 63.116 63.100 0.102 0.000 0.788 73 P CB 0.426 32.183 31.700 0.095 0.000 0.949 74 N N 1.995 120.752 118.700 0.096 0.000 2.620 74 N HA -0.162 4.572 4.740 -0.010 0.000 0.293 74 N C -1.630 173.926 175.510 0.078 0.000 1.178 74 N CA 0.064 53.156 53.050 0.071 0.000 0.750 74 N CB -0.737 37.779 38.487 0.048 0.000 0.949 74 N HN 0.247 nan 8.380 nan 0.000 0.555 75 P HA -0.120 nan 4.420 nan 0.000 0.220 75 P C 0.871 178.177 177.300 0.010 0.000 1.144 75 P CA 1.966 65.104 63.100 0.063 0.000 0.800 75 P CB 0.055 31.783 31.700 0.047 0.000 0.772 76 A N -1.332 121.486 122.820 -0.003 0.000 2.208 76 A HA 0.359 4.673 4.320 -0.010 0.000 0.209 76 A C 1.285 178.855 177.584 -0.022 0.000 1.161 76 A CA 0.442 52.465 52.037 -0.023 0.000 0.782 76 A CB -0.862 18.118 19.000 -0.033 0.000 0.816 76 A HN 0.236 nan 8.150 nan 0.000 0.477 77 A N 0.202 123.017 122.820 -0.007 0.000 2.296 77 A HA 0.524 4.838 4.320 -0.010 0.000 0.264 77 A C -1.079 176.498 177.584 -0.011 0.000 1.097 77 A CA -1.026 51.005 52.037 -0.011 0.000 0.811 77 A CB -0.010 18.995 19.000 0.008 0.000 1.072 77 A HN 0.137 nan 8.150 nan 0.000 0.495 78 P HA -0.122 nan 4.420 nan 0.000 0.215 78 P C 1.699 178.990 177.300 -0.014 0.000 1.157 78 P CA 2.108 65.200 63.100 -0.014 0.000 0.868 78 P CB -0.042 31.652 31.700 -0.010 0.000 0.788 79 G N 0.405 109.209 108.800 0.006 0.000 2.480 79 G HA2 -0.190 3.764 3.960 -0.010 0.000 0.216 79 G HA3 -0.190 3.764 3.960 -0.010 0.000 0.216 79 G C -0.790 174.091 174.900 -0.032 0.000 1.200 79 G CA 1.188 46.295 45.100 0.012 0.000 0.782 79 G HN 0.266 nan 8.290 nan 0.000 0.554 80 P HA -0.010 nan 4.420 nan 0.000 0.218 80 P C 2.155 179.353 177.300 -0.169 0.000 1.148 80 P CA 1.462 64.488 63.100 -0.123 0.000 0.822 80 P CB -0.031 31.706 31.700 0.062 0.000 0.784 81 S N -0.170 115.479 115.700 -0.085 0.000 2.368 81 S HA -0.184 4.280 4.470 -0.010 0.000 0.225 81 S C 1.910 176.456 174.600 -0.090 0.000 1.030 81 S CA 1.524 59.678 58.200 -0.076 0.000 0.999 81 S CB -0.634 62.538 63.200 -0.046 0.000 0.844 81 S HN 0.141 nan 8.310 nan 0.000 0.459 82 K N 2.050 122.397 120.400 -0.087 0.000 2.097 82 K HA 0.040 4.354 4.320 -0.010 0.000 0.206 82 K C 1.981 178.512 176.600 -0.116 0.000 1.049 82 K CA 1.290 57.530 56.287 -0.077 0.000 0.933 82 K CB -0.589 31.879 32.500 -0.053 0.000 0.717 82 K HN 0.262 nan 8.250 nan 0.000 0.442 83 A N 0.821 123.509 122.820 -0.221 0.000 1.873 83 A HA -0.135 4.179 4.320 -0.010 0.000 0.215 83 A C 2.092 179.541 177.584 -0.224 0.000 1.186 83 A CA 1.546 53.392 52.037 -0.317 0.000 0.616 83 A CB -0.487 18.012 19.000 -0.835 0.000 0.823 83 A HN 0.324 nan 8.150 nan 0.000 0.442 84 R N -0.536 119.838 120.500 -0.210 0.000 2.103 84 R HA -0.204 4.130 4.340 -0.010 0.000 0.242 84 R C 2.338 178.608 176.300 -0.050 0.000 1.142 84 R CA 1.722 57.763 56.100 -0.099 0.000 0.960 84 R CB -0.356 29.902 30.300 -0.070 0.000 0.858 84 R HN 0.825 nan 8.270 nan 0.000 0.439 85 E N 0.780 120.948 120.200 -0.054 0.000 2.047 85 E HA -0.184 4.161 4.350 -0.010 0.000 0.191 85 E C 2.028 178.619 176.600 -0.015 0.000 0.987 85 E CA 1.093 57.476 56.400 -0.028 0.000 0.799 85 E CB 0.027 29.709 29.700 -0.030 0.000 0.752 85 E HN 0.266 nan 8.360 nan 0.000 0.449 86 M N 0.410 119.996 119.600 -0.023 0.000 2.159 86 M HA -0.146 4.328 4.480 -0.010 0.000 0.263 86 M C 2.359 178.674 176.300 0.025 0.000 1.063 86 M CA 1.260 56.560 55.300 0.000 0.000 1.110 86 M CB -0.132 32.467 32.600 -0.003 0.000 1.374 86 M HN 0.187 nan 8.290 nan 0.000 0.411 87 L N -0.482 120.753 121.223 0.020 0.000 2.131 87 L HA -0.063 4.271 4.340 -0.010 0.000 0.206 87 L C 2.860 179.768 176.870 0.063 0.000 1.087 87 L CA 0.782 55.659 54.840 0.061 0.000 0.767 87 L CB -0.806 41.290 42.059 0.062 0.000 0.917 87 L HN 0.271 nan 8.230 nan 0.000 0.441 88 A N -0.101 122.741 122.820 0.036 0.000 1.902 88 A HA -0.232 4.083 4.320 -0.010 0.000 0.217 88 A C 1.832 179.432 177.584 0.026 0.000 1.181 88 A CA 1.984 54.041 52.037 0.033 0.000 0.623 88 A CB -0.471 18.541 19.000 0.020 0.000 0.818 88 A HN 0.332 nan 8.150 nan 0.000 0.443 89 D N -0.012 120.401 120.400 0.021 0.000 2.363 89 D HA 0.014 4.648 4.640 -0.010 0.000 0.220 89 D C 1.252 177.562 176.300 0.016 0.000 0.994 89 D CA 0.893 54.901 54.000 0.014 0.000 0.890 89 D CB -0.122 40.684 40.800 0.010 0.000 0.906 89 D HN 0.527 nan 8.370 nan 0.000 0.530 90 S N 0.242 115.965 115.700 0.038 0.000 2.645 90 S HA 0.095 4.559 4.470 -0.010 0.000 0.266 90 S C 1.259 175.843 174.600 -0.027 0.000 1.258 90 S CA -0.589 57.637 58.200 0.044 0.000 0.990 90 S CB 1.534 64.829 63.200 0.159 0.000 0.967 90 S HN 0.192 nan 8.310 nan 0.000 0.556 91 E N -0.455 119.641 120.200 -0.173 0.000 2.427 91 E HA -0.005 4.339 4.350 -0.010 0.000 0.196 91 E C -0.699 175.716 176.600 -0.308 0.000 1.028 91 E CA 0.318 56.536 56.400 -0.303 0.000 0.864 91 E CB -0.391 29.038 29.700 -0.452 0.000 0.813 91 E HN 0.710 nan 8.360 nan 0.000 0.514 92 Y N 1.716 122.040 120.300 0.040 0.000 2.320 92 Y HA 0.339 4.883 4.550 -0.010 0.000 0.334 92 Y C -2.074 173.869 175.900 0.072 0.000 1.055 92 Y CA -3.343 54.792 58.100 0.057 0.000 1.143 92 Y CB 0.597 39.093 38.460 0.060 0.000 1.193 92 Y HN -0.093 nan 8.280 nan 0.000 0.477 93 P HA 0.223 nan 4.420 nan 0.000 0.265 93 P C -0.966 176.463 177.300 0.215 0.000 1.193 93 P CA 0.134 63.337 63.100 0.171 0.000 0.765 93 P CB 0.700 32.493 31.700 0.155 0.000 0.823 94 A N 2.532 125.445 122.820 0.154 0.000 2.498 94 A HA 0.705 5.020 4.320 -0.010 0.000 0.298 94 A C -1.288 176.374 177.584 0.130 0.000 1.075 94 A CA -0.588 51.550 52.037 0.168 0.000 0.714 94 A CB 1.477 20.569 19.000 0.152 0.000 1.299 94 A HN 0.298 nan 8.150 nan 0.000 0.407 95 V N 2.830 122.845 119.914 0.168 0.000 2.588 95 V HA 0.400 4.514 4.120 -0.010 0.000 0.304 95 V C -0.775 175.456 176.094 0.229 0.000 1.042 95 V CA -0.511 61.883 62.300 0.157 0.000 0.877 95 V CB 1.638 33.549 31.823 0.148 0.000 0.996 95 V HN 0.708 nan 8.190 nan 0.000 0.425 96 I N 5.611 126.321 120.570 0.233 0.000 2.315 96 I HA 0.402 4.567 4.170 -0.010 0.000 0.291 96 I C -0.354 175.925 176.117 0.271 0.000 1.006 96 I CA -0.466 61.004 61.300 0.282 0.000 1.265 96 I CB 1.450 39.598 38.000 0.246 0.000 1.387 96 I HN 0.321 nan 8.210 nan 0.000 0.475 97 I N 5.629 126.360 120.570 0.269 0.000 2.321 97 I HA 0.647 4.811 4.170 -0.010 0.000 0.291 97 I C 0.709 176.939 176.117 0.189 0.000 0.998 97 I CA -0.051 61.385 61.300 0.227 0.000 1.227 97 I CB 0.862 38.999 38.000 0.229 0.000 1.368 97 I HN 0.715 nan 8.210 nan 0.000 0.466 98 G N 5.500 114.400 108.800 0.167 0.000 2.815 98 G HA2 0.672 4.626 3.960 -0.010 0.000 0.305 98 G HA3 0.672 4.626 3.960 -0.010 0.000 0.305 98 G C -1.481 173.487 174.900 0.114 0.000 1.277 98 G CA -0.428 44.754 45.100 0.135 0.000 0.795 98 G HN 0.483 nan 8.290 nan 0.000 0.528 99 D N -1.584 118.871 120.400 0.092 0.000 2.712 99 D HA 0.613 5.247 4.640 -0.010 0.000 0.252 99 D C 1.473 177.808 176.300 0.057 0.000 1.123 99 D CA 0.122 54.170 54.000 0.081 0.000 1.109 99 D CB 0.828 41.680 40.800 0.086 0.000 1.313 99 D HN 0.633 nan 8.370 nan 0.000 0.629 100 A N -0.587 122.264 122.820 0.052 0.000 1.908 100 A HA -0.027 4.287 4.320 -0.010 0.000 0.218 100 A C -0.550 177.045 177.584 0.018 0.000 1.181 100 A CA 1.622 53.680 52.037 0.034 0.000 0.627 100 A CB -1.845 17.177 19.000 0.036 0.000 0.818 100 A HN 0.528 nan 8.150 nan 0.000 0.445 101 P HA -0.089 nan 4.420 nan 0.000 0.221 101 P C 1.543 178.837 177.300 -0.010 0.000 1.145 101 P CA 1.499 64.603 63.100 0.006 0.000 0.795 101 P CB -0.366 31.343 31.700 0.015 0.000 0.775 102 G N -0.309 108.488 108.800 -0.006 0.000 2.479 102 G HA2 -0.226 3.728 3.960 -0.010 0.000 0.220 102 G HA3 -0.226 3.728 3.960 -0.010 0.000 0.220 102 G C 1.382 176.229 174.900 -0.089 0.000 1.115 102 G CA 0.299 45.377 45.100 -0.036 0.000 0.757 102 G HN 0.265 nan 8.290 nan 0.000 0.560 103 L N -0.422 120.758 121.223 -0.071 0.000 2.191 103 L HA -0.070 4.264 4.340 -0.010 0.000 0.212 103 L C 2.849 179.668 176.870 -0.085 0.000 1.103 103 L CA 1.067 55.853 54.840 -0.090 0.000 0.769 103 L CB -0.218 41.813 42.059 -0.047 0.000 0.908 103 L HN 0.194 nan 8.230 nan 0.000 0.438 104 K N -0.287 120.076 120.400 -0.063 0.000 2.211 104 K HA -0.129 4.185 4.320 -0.010 0.000 0.204 104 K C 1.397 177.958 176.600 -0.065 0.000 1.047 104 K CA 1.421 57.675 56.287 -0.054 0.000 0.935 104 K CB 0.021 32.495 32.500 -0.044 0.000 0.728 104 K HN 0.355 nan 8.250 nan 0.000 0.452 105 V N -2.414 117.449 119.914 -0.085 0.000 3.085 105 V HA 0.206 4.320 4.120 -0.010 0.000 0.345 105 V C 1.394 177.404 176.094 -0.140 0.000 1.397 105 V CA -0.377 61.870 62.300 -0.087 0.000 1.165 105 V CB 0.326 32.108 31.823 -0.068 0.000 1.153 105 V HN 0.045 nan 8.190 nan 0.000 0.495 106 K N 1.244 121.526 120.400 -0.197 0.000 2.020 106 K HA -0.226 4.089 4.320 -0.010 0.000 0.212 106 K C 1.688 178.189 176.600 -0.166 0.000 1.050 106 K CA 2.573 58.661 56.287 -0.331 0.000 0.929 106 K CB -0.118 32.199 32.500 -0.305 0.000 0.714 106 K HN 0.515 nan 8.250 nan 0.000 0.443 107 D N 0.326 120.680 120.400 -0.077 0.000 2.117 107 D HA -0.182 4.453 4.640 -0.010 0.000 0.197 107 D C 1.786 178.081 176.300 -0.008 0.000 0.987 107 D CA 1.086 55.075 54.000 -0.018 0.000 0.829 107 D CB -0.175 40.617 40.800 -0.013 0.000 0.961 107 D HN 0.431 nan 8.370 nan 0.000 0.460 108 E N 0.032 120.216 120.200 -0.027 0.000 2.085 108 E HA -0.185 4.159 4.350 -0.010 0.000 0.194 108 E C 2.109 178.711 176.600 0.003 0.000 0.994 108 E CA 0.910 57.301 56.400 -0.015 0.000 0.801 108 E CB -0.025 29.659 29.700 -0.027 0.000 0.743 108 E HN 0.217 nan 8.360 nan 0.000 0.453 109 M N 0.197 119.795 119.600 -0.003 0.000 2.159 109 M HA -0.160 4.314 4.480 -0.010 0.000 0.263 109 M C 2.052 178.420 176.300 0.115 0.000 1.063 109 M CA 1.450 56.783 55.300 0.055 0.000 1.110 109 M CB -0.118 32.519 32.600 0.061 0.000 1.374 109 M HN 0.114 nan 8.290 nan 0.000 0.411 110 E N -0.020 120.260 120.200 0.133 0.000 2.106 110 E HA -0.236 4.108 4.350 -0.010 0.000 0.192 110 E C 1.851 178.491 176.600 0.066 0.000 0.984 110 E CA 1.117 57.595 56.400 0.130 0.000 0.806 110 E CB -0.175 29.605 29.700 0.134 0.000 0.750 110 E HN 0.548 nan 8.360 nan 0.000 0.458 111 E N 1.108 121.335 120.200 0.046 0.000 2.150 111 E HA -0.211 4.133 4.350 -0.010 0.000 0.193 111 E C 1.883 178.498 176.600 0.025 0.000 0.985 111 E CA 0.854 57.270 56.400 0.027 0.000 0.814 111 E CB 0.128 29.838 29.700 0.016 0.000 0.752 111 E HN 0.236 nan 8.360 nan 0.000 0.466 112 Q N -0.990 118.828 119.800 0.031 0.000 2.436 112 Q HA 0.013 4.347 4.340 -0.010 0.000 0.209 112 Q C 0.960 176.981 176.000 0.034 0.000 0.965 112 Q CA 0.553 56.373 55.803 0.028 0.000 0.910 112 Q CB 0.434 29.188 28.738 0.027 0.000 0.980 112 Q HN 0.496 nan 8.270 nan 0.000 0.491 113 G N 0.650 109.475 108.800 0.041 0.000 2.137 113 G HA2 -0.261 3.693 3.960 -0.010 0.000 0.237 113 G HA3 -0.261 3.693 3.960 -0.010 0.000 0.237 113 G C -0.183 174.743 174.900 0.043 0.000 1.002 113 G CA -0.109 45.012 45.100 0.034 0.000 0.702 113 G HN 0.208 nan 8.290 nan 0.000 0.515 114 L N 0.368 121.632 121.223 0.068 0.000 2.334 114 L HA 0.725 5.059 4.340 -0.010 0.000 0.275 114 L C 1.302 178.221 176.870 0.082 0.000 1.036 114 L CA -0.501 54.389 54.840 0.084 0.000 0.807 114 L CB 1.510 43.636 42.059 0.111 0.000 1.231 114 L HN 0.186 nan 8.230 nan 0.000 0.438 115 G N 0.698 109.513 108.800 0.024 0.000 2.537 115 G HA2 0.491 4.445 3.960 -0.010 0.000 0.273 115 G HA3 0.491 4.445 3.960 -0.010 0.000 0.273 115 G C -1.379 173.540 174.900 0.032 0.000 1.189 115 G CA -0.123 44.921 45.100 -0.092 0.000 0.881 115 G HN 0.634 nan 8.290 nan 0.000 0.535 116 Y N -2.175 118.112 120.300 -0.020 0.000 2.609 116 Y HA 0.727 5.271 4.550 -0.010 0.000 0.336 116 Y C -1.026 174.859 175.900 -0.026 0.000 1.129 116 Y CA -1.694 56.408 58.100 0.004 0.000 1.040 116 Y CB 1.524 39.998 38.460 0.023 0.000 1.310 116 Y HN 0.400 nan 8.280 nan 0.000 0.460 117 I N 3.771 124.470 120.570 0.215 0.000 2.497 117 I HA 0.340 4.504 4.170 -0.010 0.000 0.284 117 I C -1.327 174.908 176.117 0.196 0.000 1.060 117 I CA -0.588 60.800 61.300 0.146 0.000 1.071 117 I CB 1.771 39.788 38.000 0.029 0.000 1.216 117 I HN 0.513 nan 8.210 nan 0.000 0.442 118 L N 6.804 128.147 121.223 0.201 0.000 2.287 118 L HA 0.538 4.872 4.340 -0.010 0.000 0.287 118 L C -0.495 176.441 176.870 0.109 0.000 1.022 118 L CA -0.935 53.987 54.840 0.136 0.000 0.814 118 L CB 1.915 44.027 42.059 0.088 0.000 1.217 118 L HN 0.276 nan 8.230 nan 0.000 0.420 119 V N 4.199 124.175 119.914 0.104 0.000 2.277 119 V HA 0.183 4.297 4.120 -0.010 0.000 0.269 119 V C 0.950 177.087 176.094 0.072 0.000 1.036 119 V CA -0.597 61.758 62.300 0.091 0.000 0.821 119 V CB 0.862 32.754 31.823 0.114 0.000 1.052 119 V HN 0.740 nan 8.190 nan 0.000 0.462 120 K N 4.304 124.738 120.400 0.057 0.000 2.032 120 K HA -0.088 4.226 4.320 -0.010 0.000 0.209 120 K C -0.678 175.949 176.600 0.044 0.000 1.048 120 K CA 1.501 57.817 56.287 0.047 0.000 0.927 120 K CB -0.795 31.727 32.500 0.038 0.000 0.712 120 K HN 0.530 nan 8.250 nan 0.000 0.441 121 P HA -0.098 nan 4.420 nan 0.000 0.236 121 P C -0.321 176.995 177.300 0.027 0.000 1.172 121 P CA 0.809 63.920 63.100 0.019 0.000 0.759 121 P CB -0.059 31.635 31.700 -0.010 0.000 0.843 122 D N 0.670 121.102 120.400 0.054 0.000 2.608 122 D HA 0.241 4.875 4.640 -0.010 0.000 0.224 122 D C -0.031 176.338 176.300 0.114 0.000 1.123 122 D CA -0.188 53.862 54.000 0.082 0.000 1.030 122 D CB -0.479 40.383 40.800 0.104 0.000 1.093 122 D HN 0.016 nan 8.370 nan 0.000 0.497 123 A N 2.956 125.856 122.820 0.134 0.000 2.388 123 A HA 0.284 4.599 4.320 -0.010 0.000 0.257 123 A C 0.679 178.379 177.584 0.193 0.000 1.095 123 A CA -0.526 51.606 52.037 0.157 0.000 0.791 123 A CB 0.414 19.508 19.000 0.156 0.000 1.029 123 A HN 0.613 nan 8.150 nan 0.000 0.489 124 M N 2.465 122.139 119.600 0.124 0.000 2.250 124 M HA 0.231 4.705 4.480 -0.010 0.000 0.337 124 M C -0.295 175.983 176.300 -0.036 0.000 1.161 124 M CA -0.331 55.008 55.300 0.066 0.000 1.088 124 M CB 0.020 32.670 32.600 0.084 0.000 1.639 124 M HN 0.651 nan 8.290 nan 0.000 0.447 125 L N 3.951 125.028 121.223 -0.243 0.000 2.469 125 L HA 0.690 5.024 4.340 -0.010 0.000 0.253 125 L C 0.584 177.400 176.870 -0.090 0.000 1.143 125 L CA -0.522 54.018 54.840 -0.500 0.000 0.804 125 L CB -0.501 40.947 42.059 -1.018 0.000 1.214 125 L HN 0.691 nan 8.230 nan 0.000 0.476 126 G N -0.109 108.799 108.800 0.179 0.000 3.101 126 G HA2 0.443 4.397 3.960 -0.010 0.000 0.272 126 G HA3 0.443 4.397 3.960 -0.010 0.000 0.272 126 G C 0.328 175.243 174.900 0.025 0.000 0.801 126 G CA 0.027 45.153 45.100 0.043 0.000 1.978 126 G HN 1.030 nan 8.290 nan 0.000 0.591 127 A N 3.033 125.814 122.820 -0.065 0.000 3.052 127 A HA 0.403 4.717 4.320 -0.010 0.000 0.266 127 A C 0.706 178.227 177.584 -0.104 0.000 1.855 127 A CA -0.193 51.799 52.037 -0.074 0.000 1.473 127 A CB -0.116 18.822 19.000 -0.105 0.000 1.038 127 A HN 0.385 nan 8.150 nan 0.000 0.619 128 R N 0.364 120.847 120.500 -0.028 0.000 2.494 128 R HA 0.295 4.630 4.340 -0.010 0.000 0.305 128 R C 1.009 177.341 176.300 0.053 0.000 0.959 128 R CA -0.711 55.374 56.100 -0.025 0.000 0.864 128 R CB 1.166 31.482 30.300 0.027 0.000 1.159 128 R HN 0.758 nan 8.270 nan 0.000 0.446 129 R N 1.586 122.106 120.500 0.033 0.000 2.139 129 R HA -0.193 4.141 4.340 -0.010 0.000 0.243 129 R C 0.448 176.784 176.300 0.060 0.000 1.145 129 R CA 2.010 58.130 56.100 0.033 0.000 0.976 129 R CB 0.283 30.600 30.300 0.029 0.000 0.866 129 R HN 0.538 nan 8.270 nan 0.000 0.449 130 E N -1.168 119.104 120.200 0.119 0.000 2.338 130 E HA -0.134 4.210 4.350 -0.010 0.000 0.197 130 E C 0.979 177.668 176.600 0.148 0.000 1.007 130 E CA 1.084 57.554 56.400 0.117 0.000 0.849 130 E CB -0.005 29.772 29.700 0.128 0.000 0.774 130 E HN 0.407 nan 8.360 nan 0.000 0.506 131 F N -0.717 119.220 119.950 -0.022 0.000 2.531 131 F HA 0.280 4.802 4.527 -0.010 0.000 0.273 131 F C 0.127 175.878 175.800 -0.081 0.000 0.960 131 F CA -0.456 57.505 58.000 -0.064 0.000 1.207 131 F CB 0.467 39.407 39.000 -0.100 0.000 1.012 131 F HN -0.106 nan 8.300 nan 0.000 0.738 132 L N 3.554 124.674 121.223 -0.172 0.000 2.302 132 L HA 0.276 4.611 4.340 -0.010 0.000 0.285 132 L C -0.309 176.462 176.870 -0.165 0.000 1.090 132 L CA -0.307 54.374 54.840 -0.265 0.000 0.866 132 L CB -0.665 41.346 42.059 -0.079 0.000 1.244 132 L HN 0.298 nan 8.230 nan 0.000 0.435 133 D N 3.999 124.281 120.400 -0.196 0.000 2.549 133 D HA 0.398 5.032 4.640 -0.010 0.000 0.270 133 D C -2.168 174.084 176.300 -0.080 0.000 1.181 133 D CA -1.935 52.001 54.000 -0.107 0.000 1.070 133 D CB 0.272 41.015 40.800 -0.095 0.000 1.154 133 D HN 0.149 nan 8.370 nan 0.000 0.602 134 P HA -0.104 nan 4.420 nan 0.000 0.215 134 P C 1.759 179.046 177.300 -0.021 0.000 1.153 134 P CA 0.836 63.920 63.100 -0.026 0.000 0.853 134 P CB 0.150 31.840 31.700 -0.017 0.000 0.788 135 V N 0.121 120.016 119.914 -0.032 0.000 2.332 135 V HA -0.252 3.862 4.120 -0.010 0.000 0.248 135 V C 2.572 178.654 176.094 -0.021 0.000 1.055 135 V CA 2.214 64.501 62.300 -0.022 0.000 1.038 135 V CB -1.127 30.679 31.823 -0.027 0.000 0.651 135 V HN 0.142 nan 8.190 nan 0.000 0.450 136 E N -0.081 120.074 120.200 -0.075 0.000 2.110 136 E HA -0.236 4.108 4.350 -0.010 0.000 0.193 136 E C 2.132 178.767 176.600 0.060 0.000 0.988 136 E CA 1.519 57.872 56.400 -0.080 0.000 0.804 136 E CB -0.404 29.077 29.700 -0.366 0.000 0.745 136 E HN 0.430 nan 8.360 nan 0.000 0.458 137 M N 0.130 119.746 119.600 0.027 0.000 2.108 137 M HA -0.131 4.343 4.480 -0.010 0.000 0.261 137 M C 2.036 178.413 176.300 0.129 0.000 1.066 137 M CA 2.105 57.456 55.300 0.085 0.000 1.107 137 M CB -0.638 31.980 32.600 0.031 0.000 1.356 137 M HN 0.216 nan 8.290 nan 0.000 0.406 138 A N 0.629 123.498 122.820 0.080 0.000 1.898 138 A HA -0.111 4.203 4.320 -0.010 0.000 0.216 138 A C 2.116 179.752 177.584 0.086 0.000 1.181 138 A CA 1.444 53.526 52.037 0.075 0.000 0.620 138 A CB -0.847 18.177 19.000 0.040 0.000 0.819 138 A HN 0.595 nan 8.150 nan 0.000 0.442 139 I N -1.911 118.712 120.570 0.090 0.000 2.163 139 I HA -0.292 3.873 4.170 -0.010 0.000 0.243 139 I C 2.469 178.645 176.117 0.098 0.000 1.085 139 I CA 1.920 63.271 61.300 0.085 0.000 1.347 139 I CB -0.448 37.608 38.000 0.093 0.000 1.044 139 I HN 0.554 nan 8.210 nan 0.000 0.408 140 Y N 1.975 122.284 120.300 0.014 0.000 2.165 140 Y HA -0.305 4.239 4.550 -0.009 0.000 0.286 140 Y C 2.436 178.303 175.900 -0.055 0.000 1.155 140 Y CA 1.835 59.883 58.100 -0.087 0.000 1.164 140 Y CB -0.356 37.991 38.460 -0.189 0.000 0.978 140 Y HN 0.181 nan 8.280 nan 0.000 0.513 141 N N 0.120 118.917 118.700 0.162 0.000 2.244 141 N HA -0.158 4.576 4.740 -0.010 0.000 0.183 141 N C 1.891 177.397 175.510 -0.007 0.000 1.016 141 N CA 1.057 54.158 53.050 0.085 0.000 0.866 141 N CB -0.261 38.304 38.487 0.130 0.000 0.980 141 N HN 0.525 nan 8.380 nan 0.000 0.430 142 A N 1.447 124.264 122.820 -0.004 0.000 1.873 142 A HA -0.138 4.177 4.320 -0.010 0.000 0.215 142 A C 1.844 179.393 177.584 -0.058 0.000 1.186 142 A CA 1.360 53.391 52.037 -0.011 0.000 0.616 142 A CB -0.317 18.686 19.000 0.005 0.000 0.823 142 A HN 0.119 nan 8.150 nan 0.000 0.442 143 D N -0.352 119.978 120.400 -0.117 0.000 2.097 143 D HA -0.141 4.493 4.640 -0.010 0.000 0.195 143 D C 1.881 178.050 176.300 -0.219 0.000 0.989 143 D CA 1.422 55.321 54.000 -0.168 0.000 0.827 143 D CB -0.435 40.237 40.800 -0.213 0.000 0.966 143 D HN 0.338 nan 8.370 nan 0.000 0.456 144 L N 0.517 121.544 121.223 -0.327 0.000 2.046 144 L HA -0.106 4.228 4.340 -0.010 0.000 0.208 144 L C 2.305 179.081 176.870 -0.158 0.000 1.077 144 L CA 1.531 56.201 54.840 -0.284 0.000 0.747 144 L CB -0.502 41.367 42.059 -0.317 0.000 0.896 144 L HN -0.000 nan 8.230 nan 0.000 0.432 145 M N -0.945 118.616 119.600 -0.065 0.000 2.117 145 M HA -0.249 4.225 4.480 -0.010 0.000 0.262 145 M C 2.271 178.554 176.300 -0.028 0.000 1.065 145 M CA 2.057 57.380 55.300 0.038 0.000 1.114 145 M CB -0.155 32.519 32.600 0.122 0.000 1.361 145 M HN 0.221 nan 8.290 nan 0.000 0.408 146 K N 0.096 120.472 120.400 -0.039 0.000 2.063 146 K HA -0.103 4.211 4.320 -0.010 0.000 0.208 146 K C 1.448 177.994 176.600 -0.090 0.000 1.048 146 K CA 1.936 58.199 56.287 -0.040 0.000 0.928 146 K CB -0.847 31.632 32.500 -0.034 0.000 0.713 146 K HN 0.328 nan 8.250 nan 0.000 0.442 147 V N 0.995 120.829 119.914 -0.132 0.000 2.295 147 V HA -0.225 3.889 4.120 -0.010 0.000 0.246 147 V C 2.308 178.268 176.094 -0.223 0.000 1.049 147 V CA 1.915 64.129 62.300 -0.144 0.000 1.024 147 V CB -0.396 31.337 31.823 -0.149 0.000 0.648 147 V HN 0.300 nan 8.190 nan 0.000 0.447 148 L N -0.433 120.552 121.223 -0.397 0.000 2.156 148 L HA -0.065 4.269 4.340 -0.010 0.000 0.208 148 L C 2.595 178.915 176.870 -0.917 0.000 1.095 148 L CA 1.199 55.584 54.840 -0.759 0.000 0.770 148 L CB -0.706 40.627 42.059 -1.211 0.000 0.914 148 L HN 0.358 nan 8.230 nan 0.000 0.439 149 A N 0.243 122.710 122.820 -0.589 0.000 1.835 149 A HA -0.012 4.302 4.320 -0.010 0.000 0.213 149 A C 2.449 180.018 177.584 -0.025 0.000 1.210 149 A CA 1.296 53.265 52.037 -0.114 0.000 0.605 149 A CB -0.785 18.311 19.000 0.160 0.000 0.860 149 A HN 0.309 nan 8.150 nan 0.000 0.447 150 A N -0.325 122.491 122.820 -0.005 0.000 2.121 150 A HA 0.008 4.322 4.320 -0.010 0.000 0.218 150 A C 2.159 179.843 177.584 0.166 0.000 1.154 150 A CA 2.107 54.189 52.037 0.074 0.000 0.679 150 A CB -1.103 17.938 19.000 0.068 0.000 0.795 150 A HN 0.732 nan 8.150 nan 0.000 0.458 151 T N -4.853 109.762 114.554 0.101 0.000 3.081 151 T HA 0.381 4.726 4.350 -0.010 0.000 0.255 151 T C 1.469 176.292 174.700 0.205 0.000 1.113 151 T CA 1.141 63.375 62.100 0.225 0.000 1.082 151 T CB 0.142 69.054 68.868 0.073 0.000 0.939 151 T HN 1.551 nan 8.240 nan 0.000 0.506 152 G N 0.282 109.110 108.800 0.046 0.000 2.194 152 G HA2 -0.307 3.648 3.960 -0.010 0.000 0.236 152 G HA3 -0.307 3.648 3.960 -0.010 0.000 0.236 152 G C 0.917 175.826 174.900 0.015 0.000 0.987 152 G CA 0.137 45.229 45.100 -0.013 0.000 0.635 152 G HN 0.455 nan 8.290 nan 0.000 0.520 153 V N 0.709 120.613 119.914 -0.017 0.000 2.282 153 V HA -0.186 3.928 4.120 -0.010 0.000 0.249 153 V C 2.428 178.607 176.094 0.141 0.000 1.057 153 V CA 2.653 64.953 62.300 0.001 0.000 1.032 153 V CB -0.769 30.999 31.823 -0.093 0.000 0.645 153 V HN 0.527 nan 8.190 nan 0.000 0.447 154 F N -0.406 119.570 119.950 0.044 0.000 2.202 154 F HA -0.225 4.297 4.527 -0.009 0.000 0.301 154 F C 2.744 178.575 175.800 0.052 0.000 1.082 154 F CA 1.400 59.432 58.000 0.053 0.000 1.313 154 F CB -0.189 38.838 39.000 0.045 0.000 1.024 154 F HN 0.039 nan 8.300 nan 0.000 0.495 155 R N 0.497 121.123 120.500 0.210 0.000 2.081 155 R HA -0.138 4.196 4.340 -0.010 0.000 0.235 155 R C 2.059 178.417 176.300 0.098 0.000 1.131 155 R CA 1.325 57.494 56.100 0.114 0.000 0.960 155 R CB -0.363 29.957 30.300 0.034 0.000 0.856 155 R HN 0.098 nan 8.270 nan 0.000 0.436 156 V N 0.150 120.119 119.914 0.090 0.000 2.332 156 V HA -0.242 3.873 4.120 -0.010 0.000 0.248 156 V C 2.321 178.460 176.094 0.075 0.000 1.055 156 V CA 1.713 64.050 62.300 0.063 0.000 1.038 156 V CB -0.374 31.478 31.823 0.050 0.000 0.651 156 V HN 0.177 nan 8.190 nan 0.000 0.450 157 V N -0.156 119.844 119.914 0.143 0.000 2.358 157 V HA -0.324 3.790 4.120 -0.010 0.000 0.246 157 V C 2.471 178.697 176.094 0.219 0.000 1.047 157 V CA 2.311 64.709 62.300 0.164 0.000 1.035 157 V CB -0.753 31.236 31.823 0.276 0.000 0.658 157 V HN 0.633 nan 8.190 nan 0.000 0.452 158 Q N 0.179 120.109 119.800 0.218 0.000 2.077 158 Q HA -0.299 4.036 4.340 -0.010 0.000 0.206 158 Q C 2.244 178.371 176.000 0.212 0.000 0.989 158 Q CA 2.361 58.307 55.803 0.239 0.000 0.853 158 Q CB -0.123 28.725 28.738 0.183 0.000 0.907 158 Q HN 0.737 nan 8.270 nan 0.000 0.418 159 E N -0.114 120.159 120.200 0.121 0.000 2.051 159 E HA -0.195 4.150 4.350 -0.010 0.000 0.192 159 E C 1.959 178.584 176.600 0.042 0.000 0.991 159 E CA 1.002 57.448 56.400 0.077 0.000 0.799 159 E CB -0.163 29.556 29.700 0.032 0.000 0.748 159 E HN 0.503 nan 8.360 nan 0.000 0.449 160 A N 0.638 123.439 122.820 -0.031 0.000 1.883 160 A HA -0.195 4.119 4.320 -0.010 0.000 0.217 160 A C 1.957 179.425 177.584 -0.194 0.000 1.186 160 A CA 1.347 53.280 52.037 -0.173 0.000 0.624 160 A CB -0.935 17.875 19.000 -0.316 0.000 0.822 160 A HN 0.235 nan 8.150 nan 0.000 0.444 161 F N 0.096 120.068 119.950 0.037 0.000 2.186 161 F HA -0.158 4.363 4.527 -0.010 0.000 0.299 161 F C 2.162 178.017 175.800 0.092 0.000 1.090 161 F CA 1.253 59.286 58.000 0.055 0.000 1.307 161 F CB -0.123 38.965 39.000 0.147 0.000 1.019 161 F HN 0.189 nan 8.300 nan 0.000 0.489 162 D N 0.219 120.791 120.400 0.287 0.000 2.144 162 D HA -0.140 4.495 4.640 -0.010 0.000 0.200 162 D C 2.036 178.426 176.300 0.151 0.000 0.978 162 D CA 1.110 55.255 54.000 0.243 0.000 0.833 162 D CB -0.276 40.676 40.800 0.253 0.000 0.961 162 D HN 0.355 nan 8.370 nan 0.000 0.470 163 E N 0.016 120.265 120.200 0.082 0.000 2.077 163 E HA -0.160 4.184 4.350 -0.010 0.000 0.193 163 E C 2.002 178.609 176.600 0.012 0.000 0.989 163 E CA 0.395 56.813 56.400 0.029 0.000 0.800 163 E CB -0.047 29.643 29.700 -0.016 0.000 0.746 163 E HN 0.085 nan 8.360 nan 0.000 0.452 164 L N 0.919 122.129 121.223 -0.023 0.000 2.046 164 L HA -0.135 4.199 4.340 -0.010 0.000 0.208 164 L C 1.968 178.853 176.870 0.025 0.000 1.077 164 L CA 1.493 56.273 54.840 -0.100 0.000 0.747 164 L CB -0.218 41.655 42.059 -0.309 0.000 0.896 164 L HN 0.146 nan 8.230 nan 0.000 0.432 165 I N -0.581 120.096 120.570 0.178 0.000 2.286 165 I HA -0.242 3.923 4.170 -0.010 0.000 0.248 165 I C 2.345 178.568 176.117 0.177 0.000 1.115 165 I CA 0.910 62.387 61.300 0.294 0.000 1.392 165 I CB -0.392 37.810 38.000 0.337 0.000 1.065 165 I HN 0.290 nan 8.210 nan 0.000 0.418 166 E N 0.956 121.229 120.200 0.122 0.000 2.110 166 E HA -0.194 4.150 4.350 -0.010 0.000 0.193 166 E C 2.121 178.760 176.600 0.064 0.000 0.988 166 E CA 1.027 57.477 56.400 0.082 0.000 0.804 166 E CB -0.221 29.517 29.700 0.063 0.000 0.745 166 E HN 0.389 nan 8.360 nan 0.000 0.458 167 K N 0.637 121.068 120.400 0.052 0.000 2.057 167 K HA -0.004 4.310 4.320 -0.010 0.000 0.206 167 K C 2.085 178.723 176.600 0.063 0.000 1.050 167 K CA 1.048 57.357 56.287 0.037 0.000 0.935 167 K CB -0.536 31.967 32.500 0.005 0.000 0.715 167 K HN 0.096 nan 8.250 nan 0.000 0.439 168 A N 1.819 124.705 122.820 0.110 0.000 1.978 168 A HA -0.181 4.133 4.320 -0.010 0.000 0.220 168 A C 2.023 179.665 177.584 0.098 0.000 1.170 168 A CA 1.594 53.721 52.037 0.151 0.000 0.636 168 A CB -0.267 18.903 19.000 0.284 0.000 0.810 168 A HN 0.278 nan 8.150 nan 0.000 0.448 169 K N -0.722 119.728 120.400 0.082 0.000 2.243 169 K HA -0.016 4.298 4.320 -0.010 0.000 0.201 169 K C 1.226 177.848 176.600 0.037 0.000 1.051 169 K CA 0.726 57.044 56.287 0.052 0.000 0.970 169 K CB 0.054 32.584 32.500 0.051 0.000 0.755 169 K HN 0.284 nan 8.250 nan 0.000 0.465 170 E N 0.791 121.013 120.200 0.037 0.000 2.478 170 E HA -0.144 4.201 4.350 -0.010 0.000 0.198 170 E C 0.122 176.737 176.600 0.024 0.000 1.046 170 E CA 0.654 57.069 56.400 0.026 0.000 0.870 170 E CB -0.071 29.642 29.700 0.022 0.000 0.818 170 E HN 0.222 nan 8.360 nan 0.000 0.527 171 D N -0.265 120.155 120.400 0.033 0.000 2.553 171 D HA -0.156 4.478 4.640 -0.010 0.000 0.178 171 D C -0.924 175.394 176.300 0.030 0.000 0.951 171 D CA 1.185 55.203 54.000 0.030 0.000 1.015 171 D CB -0.712 40.099 40.800 0.017 0.000 1.069 171 D HN 0.205 nan 8.370 nan 0.000 0.463 172 E N 0.128 120.345 120.200 0.028 0.000 2.241 172 E HA 0.600 4.944 4.350 -0.010 0.000 0.263 172 E C -0.439 176.177 176.600 0.026 0.000 0.882 172 E CA -0.316 56.099 56.400 0.025 0.000 0.769 172 E CB 1.806 31.514 29.700 0.013 0.000 1.185 172 E HN 0.196 nan 8.360 nan 0.000 0.415 173 I N 3.021 123.612 120.570 0.035 0.000 2.337 173 I HA 0.212 4.376 4.170 -0.010 0.000 0.285 173 I C 0.040 176.163 176.117 0.010 0.000 1.041 173 I CA -0.525 60.789 61.300 0.023 0.000 1.199 173 I CB 0.840 38.867 38.000 0.045 0.000 1.370 173 I HN 0.504 nan 8.210 nan 0.000 0.470 174 S N 3.519 119.216 115.700 -0.005 0.000 2.669 174 S HA 0.288 4.752 4.470 -0.010 0.000 0.270 174 S C 0.922 175.511 174.600 -0.020 0.000 1.225 174 S CA -0.642 57.552 58.200 -0.009 0.000 0.991 174 S CB 1.440 64.633 63.200 -0.011 0.000 0.987 174 S HN 0.621 nan 8.310 nan 0.000 0.552 175 E N 0.660 120.850 120.200 -0.017 0.000 2.209 175 E HA -0.178 4.167 4.350 -0.010 0.000 0.196 175 E C 1.292 177.866 176.600 -0.043 0.000 0.993 175 E CA 0.859 57.245 56.400 -0.024 0.000 0.819 175 E CB -0.247 29.446 29.700 -0.013 0.000 0.745 175 E HN 0.530 nan 8.360 nan 0.000 0.477 176 N N 0.914 119.592 118.700 -0.037 0.000 2.453 176 N HA -0.113 4.621 4.740 -0.010 0.000 0.183 176 N C 0.795 176.268 175.510 -0.062 0.000 1.041 176 N CA 0.859 53.882 53.050 -0.045 0.000 0.900 176 N CB 0.087 38.555 38.487 -0.032 0.000 0.961 176 N HN 0.199 nan 8.380 nan 0.000 0.443 177 D N -0.101 120.259 120.400 -0.067 0.000 2.366 177 D HA 0.095 4.729 4.640 -0.010 0.000 0.205 177 D C 0.520 176.743 176.300 -0.128 0.000 1.022 177 D CA 0.001 53.951 54.000 -0.083 0.000 0.868 177 D CB 0.644 41.405 40.800 -0.065 0.000 0.953 177 D HN 0.188 nan 8.370 nan 0.000 0.514 178 L N 3.433 124.576 121.223 -0.133 0.000 2.455 178 L HA 0.157 4.491 4.340 -0.010 0.000 0.272 178 L C -1.956 174.776 176.870 -0.231 0.000 1.174 178 L CA -1.451 53.281 54.840 -0.179 0.000 0.869 178 L CB 0.081 42.060 42.059 -0.133 0.000 1.130 178 L HN -0.208 nan 8.230 nan 0.000 0.474 179 P HA 0.081 nan 4.420 nan 0.000 0.269 179 P C -0.998 176.032 177.300 -0.451 0.000 1.209 179 P CA -0.185 62.721 63.100 -0.323 0.000 0.776 179 P CB 0.621 32.101 31.700 -0.367 0.000 0.876 180 K N 2.481 122.596 120.400 -0.475 0.000 2.752 180 K HA 0.421 4.735 4.320 -0.010 0.000 0.199 180 K C -0.844 175.527 176.600 -0.382 0.000 1.069 180 K CA -0.146 55.648 56.287 -0.822 0.000 1.033 180 K CB 0.404 32.516 32.500 -0.646 0.000 1.229 180 K HN 0.394 nan 8.250 nan 0.000 0.572 181 L N 2.022 123.119 121.223 -0.210 0.000 2.365 181 L HA 0.609 4.943 4.340 -0.010 0.000 0.273 181 L C -0.622 176.340 176.870 0.154 0.000 1.000 181 L CA -1.395 53.441 54.840 -0.007 0.000 0.819 181 L CB 2.126 44.157 42.059 -0.046 0.000 1.284 181 L HN 0.036 nan 8.230 nan 0.000 0.418 182 V N 4.469 124.459 119.914 0.126 0.000 2.378 182 V HA 0.458 4.572 4.120 -0.010 0.000 0.288 182 V C -0.035 176.100 176.094 0.069 0.000 1.016 182 V CA -0.293 62.075 62.300 0.113 0.000 0.840 182 V CB 1.894 33.779 31.823 0.103 0.000 0.994 182 V HN 0.508 nan 8.190 nan 0.000 0.431 183 I N 5.800 126.409 120.570 0.065 0.000 2.377 183 I HA 0.635 4.799 4.170 -0.010 0.000 0.293 183 I C -0.469 175.673 176.117 0.042 0.000 0.987 183 I CA -0.144 61.186 61.300 0.050 0.000 1.185 183 I CB 1.852 39.884 38.000 0.055 0.000 1.341 183 I HN 0.816 nan 8.210 nan 0.000 0.455 184 D N 4.778 125.197 120.400 0.032 0.000 2.838 184 D HA 0.179 4.814 4.640 -0.010 0.000 0.334 184 D C 0.695 177.008 176.300 0.021 0.000 1.315 184 D CA -0.789 53.226 54.000 0.025 0.000 0.917 184 D CB 0.630 41.445 40.800 0.025 0.000 1.435 184 D HN 0.237 nan 8.370 nan 0.000 0.517 185 R N -0.275 120.234 120.500 0.015 0.000 2.113 185 R HA -0.178 4.156 4.340 -0.010 0.000 0.244 185 R C 0.829 177.139 176.300 0.016 0.000 1.142 185 R CA 1.778 57.885 56.100 0.012 0.000 0.953 185 R CB -0.682 29.621 30.300 0.005 0.000 0.860 185 R HN 0.442 nan 8.270 nan 0.000 0.438 186 N N -0.053 118.657 118.700 0.016 0.000 2.512 186 N HA -0.067 4.667 4.740 -0.010 0.000 0.183 186 N C 1.307 176.830 175.510 0.021 0.000 1.073 186 N CA 1.133 54.192 53.050 0.016 0.000 0.911 186 N CB -0.279 38.215 38.487 0.012 0.000 0.964 186 N HN 0.272 nan 8.380 nan 0.000 0.447 187 T N 1.260 115.829 114.554 0.026 0.000 2.803 187 T HA -0.048 4.296 4.350 -0.010 0.000 0.269 187 T C 1.934 176.655 174.700 0.034 0.000 1.052 187 T CA 0.669 62.785 62.100 0.028 0.000 1.136 187 T CB -0.072 68.814 68.868 0.030 0.000 0.864 187 T HN 0.233 nan 8.240 nan 0.000 0.467 188 L N 0.394 121.645 121.223 0.048 0.000 2.201 188 L HA 0.029 4.363 4.340 -0.010 0.000 0.212 188 L C 2.282 179.189 176.870 0.062 0.000 1.105 188 L CA 0.820 55.706 54.840 0.076 0.000 0.775 188 L CB -0.638 41.492 42.059 0.118 0.000 0.913 188 L HN 0.292 nan 8.230 nan 0.000 0.440 189 L N -0.113 121.133 121.223 0.037 0.000 2.261 189 L HA -0.193 4.141 4.340 -0.010 0.000 0.216 189 L C 1.745 178.626 176.870 0.020 0.000 1.114 189 L CA 1.157 56.011 54.840 0.024 0.000 0.777 189 L CB -0.418 41.648 42.059 0.012 0.000 0.910 189 L HN 0.358 nan 8.230 nan 0.000 0.440 190 E N -0.661 119.551 120.200 0.019 0.000 2.474 190 E HA 0.124 4.468 4.350 -0.010 0.000 0.195 190 E C 0.351 176.957 176.600 0.010 0.000 1.039 190 E CA -0.086 56.321 56.400 0.011 0.000 0.881 190 E CB 0.384 30.089 29.700 0.007 0.000 0.970 190 E HN 0.423 nan 8.360 nan 0.000 0.486 191 R N 0.576 121.086 120.500 0.017 0.000 2.875 191 R HA 0.341 4.676 4.340 -0.010 0.000 0.251 191 R C 0.147 176.451 176.300 0.008 0.000 1.123 191 R CA -0.673 55.431 56.100 0.006 0.000 1.064 191 R CB 0.971 31.272 30.300 0.001 0.000 1.205 191 R HN -0.012 nan 8.270 nan 0.000 0.503 192 E N 1.164 121.355 120.200 -0.016 0.000 2.989 192 E HA 0.002 4.346 4.350 -0.010 0.000 0.207 192 E C 0.158 176.719 176.600 -0.065 0.000 0.989 192 E CA -0.000 56.390 56.400 -0.017 0.000 1.186 192 E CB 1.168 30.857 29.700 -0.019 0.000 1.141 192 E HN 0.548 nan 8.360 nan 0.000 0.454 193 E N 0.450 120.579 120.200 -0.118 0.000 2.031 193 E HA -0.109 4.235 4.350 -0.010 0.000 0.193 193 E C -0.250 176.053 176.600 -0.496 0.000 0.994 193 E CA 1.186 57.372 56.400 -0.357 0.000 0.800 193 E CB 0.106 29.499 29.700 -0.512 0.000 0.752 193 E HN 0.053 nan 8.360 nan 0.000 0.447 194 F N 1.074 121.026 119.950 0.002 0.000 2.415 194 F HA 0.264 4.787 4.527 -0.007 0.000 0.348 194 F C 1.426 177.229 175.800 0.004 0.000 1.119 194 F CA -0.542 57.461 58.000 0.005 0.000 1.069 194 F CB 1.384 40.385 39.000 0.002 0.000 1.124 194 F HN -0.014 nan 8.300 nan 0.000 0.472 195 E N 2.449 122.738 120.200 0.149 0.000 2.106 195 E HA -0.211 4.133 4.350 -0.010 0.000 0.192 195 E C 0.045 176.714 176.600 0.115 0.000 0.984 195 E CA 0.699 57.161 56.400 0.104 0.000 0.806 195 E CB 0.054 29.800 29.700 0.077 0.000 0.750 195 E HN 0.702 nan 8.360 nan 0.000 0.458 196 N N 0.987 119.780 118.700 0.154 0.000 2.422 196 N HA 0.078 4.812 4.740 -0.010 0.000 0.266 196 N C -1.673 173.877 175.510 0.068 0.000 1.007 196 N CA -1.377 51.743 53.050 0.117 0.000 0.941 196 N CB 1.653 40.220 38.487 0.133 0.000 1.115 196 N HN -0.178 nan 8.380 nan 0.000 0.492 197 P HA -0.164 nan 4.420 nan 0.000 0.220 197 P C 0.401 177.525 177.300 -0.293 0.000 1.148 197 P CA 1.329 64.329 63.100 -0.166 0.000 0.803 197 P CB 0.019 31.553 31.700 -0.276 0.000 0.782 198 Y N 0.643 120.914 120.300 -0.048 0.000 2.373 198 Y HA 0.034 4.582 4.550 -0.003 0.000 0.293 198 Y C 2.879 178.686 175.900 -0.155 0.000 1.129 198 Y CA 0.985 59.036 58.100 -0.081 0.000 1.226 198 Y CB -1.351 37.076 38.460 -0.056 0.000 1.000 198 Y HN -0.026 nan 8.280 nan 0.000 0.549 199 A N 0.111 122.895 122.820 -0.059 0.000 1.877 199 A HA -0.232 4.082 4.320 -0.010 0.000 0.216 199 A C 2.332 179.445 177.584 -0.785 0.000 1.186 199 A CA 1.727 53.577 52.037 -0.313 0.000 0.620 199 A CB -0.790 18.122 19.000 -0.146 0.000 0.822 199 A HN 0.491 nan 8.150 nan 0.000 0.443 200 M N 0.377 119.617 119.600 -0.600 0.000 2.073 200 M HA -0.185 4.289 4.480 -0.010 0.000 0.258 200 M C 2.127 178.233 176.300 -0.324 0.000 1.070 200 M CA 2.628 57.628 55.300 -0.499 0.000 1.103 200 M CB -0.299 32.264 32.600 -0.062 0.000 1.321 200 M HN 0.443 nan 8.290 nan 0.000 0.405 201 V N -2.104 117.682 119.914 -0.213 0.000 2.809 201 V HA -0.170 3.944 4.120 -0.010 0.000 0.256 201 V C 1.780 177.804 176.094 -0.116 0.000 1.080 201 V CA 1.669 63.890 62.300 -0.132 0.000 1.102 201 V CB -1.023 30.741 31.823 -0.098 0.000 0.705 201 V HN 0.467 nan 8.190 nan 0.000 0.475 202 K N 1.345 121.657 120.400 -0.147 0.000 2.103 202 K HA 0.175 4.489 4.320 -0.010 0.000 0.204 202 K C 2.417 178.922 176.600 -0.159 0.000 1.052 202 K CA 1.348 57.560 56.287 -0.125 0.000 0.945 202 K CB -0.442 31.989 32.500 -0.114 0.000 0.722 202 K HN 0.561 nan 8.250 nan 0.000 0.443 203 A N 1.197 123.850 122.820 -0.279 0.000 1.969 203 A HA -0.116 4.198 4.320 -0.010 0.000 0.218 203 A C 2.094 179.621 177.584 -0.094 0.000 1.169 203 A CA 1.244 53.159 52.037 -0.202 0.000 0.635 203 A CB -0.407 18.414 19.000 -0.298 0.000 0.810 203 A HN 0.163 nan 8.150 nan 0.000 0.445 204 M N -0.540 119.003 119.600 -0.095 0.000 2.117 204 M HA -0.140 4.334 4.480 -0.010 0.000 0.262 204 M C 2.555 178.832 176.300 -0.038 0.000 1.065 204 M CA 1.451 56.724 55.300 -0.045 0.000 1.114 204 M CB -0.395 32.179 32.600 -0.042 0.000 1.361 204 M HN 0.473 nan 8.290 nan 0.000 0.408 205 A N 0.452 123.244 122.820 -0.048 0.000 1.883 205 A HA -0.116 4.199 4.320 -0.010 0.000 0.217 205 A C 2.370 179.935 177.584 -0.032 0.000 1.186 205 A CA 2.053 54.070 52.037 -0.034 0.000 0.624 205 A CB -1.078 17.902 19.000 -0.033 0.000 0.822 205 A HN 0.505 nan 8.150 nan 0.000 0.444 206 A N -0.229 122.565 122.820 -0.044 0.000 1.883 206 A HA -0.107 4.207 4.320 -0.010 0.000 0.217 206 A C 2.184 179.745 177.584 -0.038 0.000 1.186 206 A CA 1.653 53.664 52.037 -0.044 0.000 0.624 206 A CB -0.665 18.303 19.000 -0.053 0.000 0.822 206 A HN 0.493 nan 8.150 nan 0.000 0.444 207 L N -1.135 120.068 121.223 -0.032 0.000 2.093 207 L HA -0.170 4.164 4.340 -0.010 0.000 0.208 207 L C 2.641 179.504 176.870 -0.012 0.000 1.085 207 L CA 1.590 56.416 54.840 -0.023 0.000 0.755 207 L CB -0.505 41.546 42.059 -0.012 0.000 0.904 207 L HN 0.468 nan 8.230 nan 0.000 0.435 208 E N 1.164 121.357 120.200 -0.011 0.000 2.031 208 E HA -0.216 4.129 4.350 -0.010 0.000 0.193 208 E C 2.067 178.667 176.600 -0.000 0.000 0.994 208 E CA 1.582 57.979 56.400 -0.004 0.000 0.800 208 E CB -0.209 29.488 29.700 -0.005 0.000 0.752 208 E HN 0.372 nan 8.360 nan 0.000 0.447 209 I N 0.416 120.982 120.570 -0.006 0.000 2.179 209 I HA -0.299 3.865 4.170 -0.010 0.000 0.242 209 I C 2.419 178.538 176.117 0.004 0.000 1.088 209 I CA 1.143 62.442 61.300 -0.001 0.000 1.357 209 I CB -0.488 37.508 38.000 -0.008 0.000 1.051 209 I HN 0.214 nan 8.210 nan 0.000 0.409 210 A N 0.601 123.414 122.820 -0.011 0.000 1.873 210 A HA -0.334 3.980 4.320 -0.010 0.000 0.218 210 A C 2.292 179.889 177.584 0.022 0.000 1.193 210 A CA 2.384 54.415 52.037 -0.010 0.000 0.629 210 A CB -0.867 18.110 19.000 -0.039 0.000 0.826 210 A HN 0.566 nan 8.150 nan 0.000 0.447 211 E N -0.150 120.061 120.200 0.018 0.000 2.085 211 E HA -0.248 4.096 4.350 -0.010 0.000 0.194 211 E C 1.672 178.294 176.600 0.038 0.000 0.994 211 E CA 1.543 57.961 56.400 0.030 0.000 0.801 211 E CB -0.222 29.492 29.700 0.023 0.000 0.743 211 E HN 0.554 nan 8.360 nan 0.000 0.453 212 N N 0.249 118.968 118.700 0.031 0.000 2.289 212 N HA -0.128 4.606 4.740 -0.010 0.000 0.184 212 N C 1.794 177.334 175.510 0.049 0.000 1.016 212 N CA 1.071 54.141 53.050 0.034 0.000 0.872 212 N CB -0.190 38.312 38.487 0.025 0.000 0.973 212 N HN 0.101 nan 8.380 nan 0.000 0.433 213 V N 1.550 121.500 119.914 0.061 0.000 2.392 213 V HA -0.258 3.857 4.120 -0.010 0.000 0.249 213 V C 2.416 178.567 176.094 0.095 0.000 1.059 213 V CA 1.800 64.154 62.300 0.091 0.000 1.051 213 V CB -0.961 30.939 31.823 0.128 0.000 0.658 213 V HN 0.304 nan 8.190 nan 0.000 0.455 214 A N -0.016 122.857 122.820 0.088 0.000 1.908 214 A HA -0.271 4.043 4.320 -0.010 0.000 0.218 214 A C 1.988 179.618 177.584 0.077 0.000 1.181 214 A CA 2.161 54.251 52.037 0.088 0.000 0.627 214 A CB -0.615 18.434 19.000 0.082 0.000 0.818 214 A HN 0.551 nan 8.150 nan 0.000 0.445 215 D N -0.351 120.087 120.400 0.064 0.000 2.144 215 D HA -0.074 4.560 4.640 -0.010 0.000 0.200 215 D C 2.081 178.412 176.300 0.052 0.000 0.978 215 D CA 1.325 55.359 54.000 0.058 0.000 0.833 215 D CB -0.443 40.383 40.800 0.044 0.000 0.961 215 D HN 0.245 nan 8.370 nan 0.000 0.470 216 V N 0.733 120.675 119.914 0.047 0.000 2.295 216 V HA -0.226 3.888 4.120 -0.010 0.000 0.246 216 V C 2.516 178.623 176.094 0.022 0.000 1.049 216 V CA 1.677 63.997 62.300 0.034 0.000 1.024 216 V CB -0.671 31.175 31.823 0.038 0.000 0.648 216 V HN 0.131 nan 8.190 nan 0.000 0.447 217 S N -0.085 115.635 115.700 0.033 0.000 2.348 217 S HA -0.176 4.288 4.470 -0.010 0.000 0.221 217 S C 2.063 176.643 174.600 -0.034 0.000 1.033 217 S CA 1.597 59.796 58.200 -0.003 0.000 1.010 217 S CB -0.317 62.893 63.200 0.017 0.000 0.891 217 S HN 0.358 nan 8.310 nan 0.000 0.442 218 V N 1.909 121.853 119.914 0.049 0.000 2.287 218 V HA -0.233 3.881 4.120 -0.010 0.000 0.248 218 V C 2.511 178.663 176.094 0.097 0.000 1.053 218 V CA 2.183 64.573 62.300 0.149 0.000 1.027 218 V CB -0.650 31.300 31.823 0.212 0.000 0.646 218 V HN 0.573 nan 8.190 nan 0.000 0.447 219 E N 0.276 120.509 120.200 0.056 0.000 2.051 219 E HA -0.195 4.149 4.350 -0.010 0.000 0.192 219 E C 2.251 178.849 176.600 -0.003 0.000 0.991 219 E CA 1.535 57.959 56.400 0.040 0.000 0.799 219 E CB -0.477 29.244 29.700 0.034 0.000 0.748 219 E HN 0.572 nan 8.360 nan 0.000 0.449 220 G N -0.117 108.659 108.800 -0.039 0.000 2.443 220 G HA2 -0.219 3.735 3.960 -0.010 0.000 0.219 220 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.219 220 G C 1.563 176.323 174.900 -0.233 0.000 1.131 220 G CA 0.839 45.896 45.100 -0.072 0.000 0.775 220 G HN 0.385 nan 8.290 nan 0.000 0.547 221 C N -0.870 118.224 119.300 -0.343 0.000 2.527 221 C HA 0.364 4.818 4.460 -0.010 0.000 0.280 221 C C 1.903 176.494 174.990 -0.665 0.000 1.353 221 C CA 0.109 58.740 59.018 -0.644 0.000 1.749 221 C CB -0.654 26.508 27.740 -0.963 0.000 2.088 221 C HN 0.368 nan 8.230 nan 0.000 0.508 222 F N -0.962 118.935 119.950 -0.090 0.000 2.746 222 F HA 0.256 4.777 4.527 -0.010 0.000 0.313 222 F C 1.668 177.441 175.800 -0.045 0.000 1.095 222 F CA 0.347 58.308 58.000 -0.064 0.000 1.224 222 F CB -0.225 38.752 39.000 -0.039 0.000 1.060 222 F HN -0.067 nan 8.300 nan 0.000 0.584 223 V N -1.520 118.456 119.914 0.102 0.000 2.870 223 V HA 0.085 4.199 4.120 -0.010 0.000 0.232 223 V C 0.346 176.472 176.094 0.054 0.000 1.161 223 V CA 0.114 62.461 62.300 0.078 0.000 1.204 223 V CB -0.073 31.793 31.823 0.072 0.000 1.003 223 V HN -0.063 nan 8.190 nan 0.000 0.499 224 E N 1.032 121.262 120.200 0.050 0.000 2.366 224 E HA 0.040 4.385 4.350 -0.010 0.000 0.266 224 E C 0.634 177.321 176.600 0.146 0.000 1.015 224 E CA 0.340 56.797 56.400 0.095 0.000 0.906 224 E CB 0.805 30.578 29.700 0.121 0.000 0.979 224 E HN 0.233 nan 8.360 nan 0.000 0.443 225 Q N 2.419 122.321 119.800 0.169 0.000 2.350 225 Q HA 0.075 4.409 4.340 -0.010 0.000 0.225 225 Q C -0.478 175.701 176.000 0.298 0.000 0.878 225 Q CA 0.128 56.054 55.803 0.205 0.000 0.935 225 Q CB 0.440 29.243 28.738 0.107 0.000 1.099 225 Q HN 0.532 nan 8.270 nan 0.000 0.527 226 D N 1.879 122.393 120.400 0.189 0.000 2.347 226 D HA 0.028 4.662 4.640 -0.010 0.000 0.235 226 D C 1.058 177.199 176.300 -0.265 0.000 1.149 226 D CA -0.047 53.960 54.000 0.012 0.000 0.850 226 D CB 0.978 41.772 40.800 -0.011 0.000 1.061 226 D HN 0.076 nan 8.370 nan 0.000 0.487 227 K N 2.758 122.782 120.400 -0.628 0.000 2.211 227 K HA -0.179 4.136 4.320 -0.010 0.000 0.204 227 K C 1.170 177.348 176.600 -0.703 0.000 1.047 227 K CA 1.100 56.537 56.287 -1.417 0.000 0.935 227 K CB 0.084 32.043 32.500 -0.902 0.000 0.728 227 K HN 0.351 nan 8.250 nan 0.000 0.452 228 E N 0.508 120.492 120.200 -0.360 0.000 2.265 228 E HA -0.101 4.243 4.350 -0.010 0.000 0.196 228 E C 1.881 178.375 176.600 -0.176 0.000 0.996 228 E CA 0.958 57.230 56.400 -0.214 0.000 0.832 228 E CB 0.188 29.810 29.700 -0.130 0.000 0.756 228 E HN 0.385 nan 8.360 nan 0.000 0.491 229 R N -0.927 119.467 120.500 -0.177 0.000 2.142 229 R HA 0.005 4.339 4.340 -0.010 0.000 0.204 229 R C 2.305 178.574 176.300 -0.051 0.000 1.059 229 R CA 0.793 56.843 56.100 -0.084 0.000 1.055 229 R CB -0.211 30.074 30.300 -0.026 0.000 0.976 229 R HN 0.323 nan 8.270 nan 0.000 0.483 230 Y N -0.356 119.909 120.300 -0.058 0.000 2.293 230 Y HA -0.036 4.508 4.550 -0.010 0.000 0.291 230 Y C 1.854 177.683 175.900 -0.117 0.000 1.137 230 Y CA 0.346 58.398 58.100 -0.080 0.000 1.202 230 Y CB -0.583 37.834 38.460 -0.072 0.000 0.990 230 Y HN -0.296 nan 8.280 nan 0.000 0.537 231 V N 1.942 121.816 119.914 -0.066 0.000 2.261 231 V HA -0.186 3.928 4.120 -0.010 0.000 0.246 231 V C -0.149 175.842 176.094 -0.172 0.000 1.047 231 V CA 2.083 64.345 62.300 -0.062 0.000 1.015 231 V CB -1.841 29.922 31.823 -0.099 0.000 0.642 231 V HN 0.293 nan 8.190 nan 0.000 0.446 232 P HA -0.147 nan 4.420 nan 0.000 0.216 232 P C 1.846 179.050 177.300 -0.160 0.000 1.153 232 P CA 1.625 64.638 63.100 -0.145 0.000 0.858 232 P CB -0.055 31.590 31.700 -0.092 0.000 0.789 233 I N -0.526 119.981 120.570 -0.105 0.000 2.179 233 I HA -0.215 3.949 4.170 -0.010 0.000 0.242 233 I C 2.348 178.382 176.117 -0.139 0.000 1.088 233 I CA 1.564 62.816 61.300 -0.080 0.000 1.357 233 I CB -0.821 37.166 38.000 -0.021 0.000 1.051 233 I HN -0.116 nan 8.210 nan 0.000 0.409 234 V N -0.894 118.895 119.914 -0.208 0.000 2.515 234 V HA -0.130 3.984 4.120 -0.010 0.000 0.250 234 V C 2.523 178.264 176.094 -0.590 0.000 1.058 234 V CA 1.518 63.637 62.300 -0.301 0.000 1.064 234 V CB -1.325 30.331 31.823 -0.277 0.000 0.675 234 V HN 0.327 nan 8.190 nan 0.000 0.461 235 A N 1.692 123.968 122.820 -0.907 0.000 1.972 235 A HA -0.144 4.171 4.320 -0.010 0.000 0.219 235 A C 2.605 180.021 177.584 -0.280 0.000 1.169 235 A CA 2.374 53.792 52.037 -1.030 0.000 0.635 235 A CB -0.991 17.551 19.000 -0.764 0.000 0.810 235 A HN 0.958 nan 8.150 nan 0.000 0.446 236 S N 0.198 115.795 115.700 -0.172 0.000 2.399 236 S HA 0.033 4.497 4.470 -0.010 0.000 0.231 236 S C 2.056 176.680 174.600 0.041 0.000 1.022 236 S CA 1.298 59.475 58.200 -0.038 0.000 0.983 236 S CB -0.603 62.575 63.200 -0.036 0.000 0.803 236 S HN 0.878 nan 8.310 nan 0.000 0.480 237 A N 1.719 124.575 122.820 0.060 0.000 1.902 237 A HA -0.079 4.235 4.320 -0.010 0.000 0.217 237 A C 2.021 179.789 177.584 0.307 0.000 1.181 237 A CA 1.756 53.893 52.037 0.167 0.000 0.623 237 A CB -1.165 17.942 19.000 0.177 0.000 0.818 237 A HN 0.659 nan 8.150 nan 0.000 0.443 238 H N 0.131 119.294 119.070 0.154 0.000 2.353 238 H HA -0.040 4.510 4.556 -0.010 0.000 0.300 238 H C 2.052 177.484 175.328 0.173 0.000 1.090 238 H CA 1.461 57.680 56.048 0.284 0.000 1.327 238 H CB -0.064 29.957 29.762 0.432 0.000 1.383 238 H HN 0.447 nan 8.280 nan 0.000 0.508 239 E N 0.237 120.575 120.200 0.229 0.000 2.118 239 E HA -0.167 4.177 4.350 -0.010 0.000 0.195 239 E C 2.252 178.901 176.600 0.082 0.000 0.992 239 E CA 0.847 57.324 56.400 0.128 0.000 0.804 239 E CB -0.264 29.486 29.700 0.083 0.000 0.741 239 E HN 0.534 nan 8.360 nan 0.000 0.458 240 M N -0.235 119.414 119.600 0.081 0.000 2.065 240 M HA -0.199 4.275 4.480 -0.010 0.000 0.259 240 M C 2.438 178.749 176.300 0.019 0.000 1.069 240 M CA 1.533 56.861 55.300 0.048 0.000 1.110 240 M CB -0.332 32.302 32.600 0.056 0.000 1.328 240 M HN 0.077 nan 8.290 nan 0.000 0.405 241 M N 0.236 119.844 119.600 0.014 0.000 2.159 241 M HA -0.163 4.311 4.480 -0.010 0.000 0.263 241 M C 2.088 178.331 176.300 -0.095 0.000 1.063 241 M CA 1.796 57.040 55.300 -0.094 0.000 1.110 241 M CB -0.478 31.963 32.600 -0.266 0.000 1.374 241 M HN 0.093 nan 8.290 nan 0.000 0.411 242 R N -0.217 120.263 120.500 -0.034 0.000 2.091 242 R HA -0.185 4.149 4.340 -0.010 0.000 0.238 242 R C 1.836 178.125 176.300 -0.019 0.000 1.136 242 R CA 1.589 57.679 56.100 -0.017 0.000 0.959 242 R CB -0.083 30.238 30.300 0.035 0.000 0.856 242 R HN 0.175 nan 8.270 nan 0.000 0.437 243 K N 0.343 120.739 120.400 -0.007 0.000 2.057 243 K HA -0.001 4.313 4.320 -0.010 0.000 0.206 243 K C 1.992 178.577 176.600 -0.026 0.000 1.050 243 K CA 1.351 57.631 56.287 -0.011 0.000 0.935 243 K CB -0.637 31.862 32.500 -0.002 0.000 0.715 243 K HN 0.300 nan 8.250 nan 0.000 0.439 244 A N 1.494 124.292 122.820 -0.036 0.000 1.948 244 A HA -0.201 4.114 4.320 -0.010 0.000 0.220 244 A C 2.389 179.938 177.584 -0.058 0.000 1.177 244 A CA 2.441 54.448 52.037 -0.049 0.000 0.636 244 A CB -0.684 18.279 19.000 -0.062 0.000 0.815 244 A HN 0.313 nan 8.150 nan 0.000 0.449 245 A N -0.566 122.215 122.820 -0.066 0.000 1.898 245 A HA -0.126 4.188 4.320 -0.010 0.000 0.216 245 A C 1.915 179.476 177.584 -0.037 0.000 1.181 245 A CA 1.546 53.547 52.037 -0.061 0.000 0.620 245 A CB -0.472 18.486 19.000 -0.070 0.000 0.819 245 A HN 0.638 nan 8.150 nan 0.000 0.442 246 E N -0.233 119.949 120.200 -0.030 0.000 2.110 246 E HA -0.139 4.205 4.350 -0.010 0.000 0.193 246 E C 1.924 178.510 176.600 -0.023 0.000 0.988 246 E CA 1.003 57.391 56.400 -0.020 0.000 0.804 246 E CB -0.259 29.433 29.700 -0.014 0.000 0.745 246 E HN 0.602 nan 8.360 nan 0.000 0.458 247 L N 0.465 121.670 121.223 -0.030 0.000 2.046 247 L HA -0.214 4.120 4.340 -0.010 0.000 0.208 247 L C 2.524 179.367 176.870 -0.044 0.000 1.077 247 L CA 1.130 55.947 54.840 -0.038 0.000 0.747 247 L CB -0.358 41.675 42.059 -0.043 0.000 0.896 247 L HN 0.164 nan 8.230 nan 0.000 0.432 248 A N -0.408 122.389 122.820 -0.039 0.000 1.898 248 A HA -0.294 4.020 4.320 -0.010 0.000 0.216 248 A C 1.914 179.498 177.584 0.000 0.000 1.181 248 A CA 2.041 54.064 52.037 -0.024 0.000 0.620 248 A CB -0.719 18.267 19.000 -0.024 0.000 0.819 248 A HN 0.465 nan 8.150 nan 0.000 0.442 249 D N -0.650 119.748 120.400 -0.003 0.000 2.106 249 D HA -0.221 4.413 4.640 -0.010 0.000 0.191 249 D C 1.925 178.229 176.300 0.007 0.000 0.997 249 D CA 1.838 55.843 54.000 0.008 0.000 0.834 249 D CB -0.146 40.654 40.800 0.001 0.000 0.956 249 D HN 0.599 nan 8.370 nan 0.000 0.448 250 E N -0.699 119.495 120.200 -0.009 0.000 2.097 250 E HA -0.247 4.097 4.350 -0.010 0.000 0.196 250 E C 2.036 178.627 176.600 -0.015 0.000 1.000 250 E CA 0.996 57.388 56.400 -0.014 0.000 0.804 250 E CB -0.186 29.499 29.700 -0.026 0.000 0.740 250 E HN 0.390 nan 8.360 nan 0.000 0.454 251 A N 1.056 123.852 122.820 -0.039 0.000 1.877 251 A HA -0.244 4.070 4.320 -0.010 0.000 0.216 251 A C 2.084 179.702 177.584 0.058 0.000 1.186 251 A CA 1.789 53.783 52.037 -0.072 0.000 0.620 251 A CB -0.541 18.319 19.000 -0.235 0.000 0.822 251 A HN 0.153 nan 8.150 nan 0.000 0.443 252 R N -0.454 120.108 120.500 0.104 0.000 2.083 252 R HA -0.169 4.165 4.340 -0.010 0.000 0.237 252 R C 2.036 178.391 176.300 0.091 0.000 1.137 252 R CA 1.773 57.956 56.100 0.138 0.000 0.951 252 R CB -0.247 30.124 30.300 0.117 0.000 0.851 252 R HN 0.464 nan 8.270 nan 0.000 0.434 253 E N 0.769 121.001 120.200 0.053 0.000 2.097 253 E HA -0.234 4.110 4.350 -0.010 0.000 0.196 253 E C 2.084 178.706 176.600 0.037 0.000 1.000 253 E CA 1.234 57.654 56.400 0.033 0.000 0.804 253 E CB -0.336 29.372 29.700 0.014 0.000 0.740 253 E HN 0.440 nan 8.360 nan 0.000 0.454 254 L N 1.134 122.382 121.223 0.042 0.000 2.012 254 L HA -0.217 4.117 4.340 -0.010 0.000 0.210 254 L C 2.432 179.349 176.870 0.077 0.000 1.073 254 L CA 1.307 56.177 54.840 0.050 0.000 0.748 254 L CB -0.405 41.684 42.059 0.049 0.000 0.891 254 L HN 0.085 nan 8.230 nan 0.000 0.431 255 E N 0.309 120.578 120.200 0.116 0.000 2.110 255 E HA -0.219 4.125 4.350 -0.010 0.000 0.193 255 E C 2.126 178.775 176.600 0.083 0.000 0.988 255 E CA 1.095 57.570 56.400 0.126 0.000 0.804 255 E CB -0.138 29.666 29.700 0.173 0.000 0.745 255 E HN 0.500 nan 8.360 nan 0.000 0.458 256 K N 0.894 121.333 120.400 0.066 0.000 2.103 256 K HA -0.111 4.203 4.320 -0.010 0.000 0.207 256 K C 2.322 178.933 176.600 0.018 0.000 1.048 256 K CA 1.560 57.868 56.287 0.035 0.000 0.930 256 K CB -0.207 32.301 32.500 0.014 0.000 0.716 256 K HN 0.083 nan 8.250 nan 0.000 0.444 257 S N 0.758 116.471 115.700 0.023 0.000 2.481 257 S HA -0.037 4.427 4.470 -0.010 0.000 0.231 257 S C 1.179 175.791 174.600 0.020 0.000 0.996 257 S CA 0.767 58.974 58.200 0.012 0.000 0.942 257 S CB -0.030 63.177 63.200 0.011 0.000 0.768 257 S HN 0.195 nan 8.310 nan 0.000 0.520 258 N N 1.344 120.066 118.700 0.036 0.000 2.204 258 N HA 0.108 4.843 4.740 -0.010 0.000 0.219 258 N C -0.462 175.074 175.510 0.044 0.000 1.151 258 N CA 0.372 53.446 53.050 0.041 0.000 0.867 258 N CB 0.145 38.665 38.487 0.054 0.000 1.043 258 N HN 0.347 nan 8.380 nan 0.000 0.516 259 D N 0.935 121.360 120.400 0.042 0.000 2.692 259 D HA -0.218 4.417 4.640 -0.010 0.000 0.233 259 D C -0.086 176.255 176.300 0.070 0.000 1.172 259 D CA 0.629 54.664 54.000 0.059 0.000 0.636 259 D CB -0.945 39.891 40.800 0.060 0.000 1.028 259 D HN 0.401 nan 8.370 nan 0.000 0.419 260 A N -0.079 122.782 122.820 0.068 0.000 2.594 260 A HA 0.425 4.739 4.320 -0.010 0.000 0.292 260 A C 0.286 177.904 177.584 0.056 0.000 1.026 260 A CA -0.259 51.814 52.037 0.061 0.000 0.983 260 A CB 0.830 19.866 19.000 0.061 0.000 1.233 260 A HN 0.142 nan 8.150 nan 0.000 0.519 261 V N 1.563 121.517 119.914 0.068 0.000 2.415 261 V HA 0.095 4.209 4.120 -0.010 0.000 0.267 261 V C 0.373 176.477 176.094 0.017 0.000 1.042 261 V CA -0.262 62.070 62.300 0.053 0.000 1.000 261 V CB 0.608 32.482 31.823 0.084 0.000 1.015 261 V HN 0.577 nan 8.190 nan 0.000 0.478 262 L N 8.194 129.397 121.223 -0.033 0.000 2.534 262 L HA 0.223 4.558 4.340 -0.010 0.000 0.271 262 L C 0.399 177.245 176.870 -0.040 0.000 1.178 262 L CA 0.905 55.713 54.840 -0.053 0.000 0.907 262 L CB -0.101 41.893 42.059 -0.108 0.000 1.164 262 L HN 0.589 nan 8.230 nan 0.000 0.482 263 R N 2.913 123.393 120.500 -0.033 0.000 2.561 263 R HA 0.532 4.866 4.340 -0.010 0.000 0.297 263 R C -0.575 175.693 176.300 -0.053 0.000 0.969 263 R CA -0.263 55.816 56.100 -0.035 0.000 0.879 263 R CB 1.615 31.899 30.300 -0.026 0.000 1.178 263 R HN 0.688 nan 8.270 nan 0.000 0.445 264 T N -0.454 114.060 114.554 -0.068 0.000 3.401 264 T HA 0.320 4.665 4.350 -0.010 0.000 0.341 264 T C -2.183 172.420 174.700 -0.162 0.000 1.674 264 T CA -1.819 60.221 62.100 -0.100 0.000 1.600 264 T CB 0.648 69.460 68.868 -0.094 0.000 0.974 264 T HN 0.294 nan 8.240 nan 0.000 0.672 265 P HA 0.306 nan 4.420 nan 0.000 0.276 265 P C -0.500 176.669 177.300 -0.218 0.000 1.244 265 P CA -0.395 62.619 63.100 -0.143 0.000 0.801 265 P CB 0.706 32.372 31.700 -0.056 0.000 1.006 266 H N -0.477 118.602 119.070 0.016 0.000 2.582 266 H HA 0.459 5.009 4.556 -0.009 0.000 0.345 266 H C 0.594 175.926 175.328 0.007 0.000 1.104 266 H CA -0.161 55.898 56.048 0.019 0.000 1.390 266 H CB 0.490 30.270 29.762 0.029 0.000 1.461 266 H HN 0.505 nan 8.280 nan 0.000 0.551 267 A N 3.902 126.795 122.820 0.120 0.000 2.271 267 A HA 0.265 4.579 4.320 -0.010 0.000 0.288 267 A C -1.409 176.217 177.584 0.071 0.000 1.094 267 A CA -1.501 50.577 52.037 0.068 0.000 0.828 267 A CB 0.155 19.180 19.000 0.042 0.000 1.091 267 A HN 0.603 nan 8.150 nan 0.000 0.493 268 P HA -0.141 nan 4.420 nan 0.000 0.219 268 P C 0.424 177.730 177.300 0.010 0.000 1.146 268 P CA 1.595 64.705 63.100 0.016 0.000 0.808 268 P CB 0.028 31.731 31.700 0.005 0.000 0.779 269 D N -1.583 118.829 120.400 0.020 0.000 2.323 269 D HA 0.073 4.708 4.640 -0.010 0.000 0.239 269 D C 1.420 177.742 176.300 0.035 0.000 1.129 269 D CA 0.406 54.417 54.000 0.018 0.000 0.865 269 D CB -1.010 39.801 40.800 0.017 0.000 0.913 269 D HN 0.224 nan 8.370 nan 0.000 0.517 270 G N 0.448 109.281 108.800 0.054 0.000 2.234 270 G HA2 -0.364 3.590 3.960 -0.010 0.000 0.260 270 G HA3 -0.364 3.590 3.960 -0.010 0.000 0.260 270 G C 0.405 175.407 174.900 0.170 0.000 0.987 270 G CA 0.400 45.554 45.100 0.091 0.000 0.625 270 G HN 0.689 nan 8.290 nan 0.000 0.532 271 K N 1.278 121.747 120.400 0.115 0.000 2.448 271 K HA 0.443 4.757 4.320 -0.010 0.000 0.278 271 K C 0.343 177.000 176.600 0.095 0.000 1.009 271 K CA 0.036 56.379 56.287 0.093 0.000 0.995 271 K CB 0.826 33.356 32.500 0.051 0.000 0.917 271 K HN 0.373 nan 8.250 nan 0.000 0.481 272 V N 6.865 126.812 119.914 0.054 0.000 2.385 272 V HA 0.257 4.372 4.120 -0.010 0.000 0.269 272 V C 0.305 176.368 176.094 -0.052 0.000 1.043 272 V CA -0.585 61.687 62.300 -0.047 0.000 0.906 272 V CB 0.216 32.001 31.823 -0.064 0.000 0.995 272 V HN 0.632 nan 8.190 nan 0.000 0.467 273 L N 3.421 124.600 121.223 -0.073 0.000 2.440 273 L HA 0.765 5.099 4.340 -0.010 0.000 0.262 273 L C 0.368 177.203 176.870 -0.059 0.000 1.072 273 L CA -0.258 54.553 54.840 -0.049 0.000 0.798 273 L CB 1.442 43.477 42.059 -0.040 0.000 1.307 273 L HN 0.624 nan 8.230 nan 0.000 0.475 274 S N -0.612 115.061 115.700 -0.045 0.000 2.556 274 S HA 0.722 5.186 4.470 -0.010 0.000 0.271 274 S C -1.672 172.906 174.600 -0.036 0.000 1.135 274 S CA -0.740 57.434 58.200 -0.043 0.000 0.858 274 S CB 1.561 64.739 63.200 -0.036 0.000 1.114 274 S HN 0.711 nan 8.310 nan 0.000 0.468 275 K N 1.505 121.885 120.400 -0.035 0.000 2.685 275 K HA 0.552 4.866 4.320 -0.010 0.000 0.290 275 K C -0.614 175.976 176.600 -0.017 0.000 1.018 275 K CA -0.951 55.320 56.287 -0.026 0.000 0.860 275 K CB 0.732 33.211 32.500 -0.036 0.000 1.498 275 K HN 0.404 nan 8.250 nan 0.000 0.390 276 R N 0.369 120.868 120.500 -0.002 0.000 2.437 276 R HA 0.202 4.537 4.340 -0.010 0.000 0.184 276 R C -0.216 176.111 176.300 0.045 0.000 0.850 276 R CA 0.084 56.193 56.100 0.016 0.000 1.073 276 R CB 0.334 30.643 30.300 0.015 0.000 1.336 276 R HN 0.504 nan 8.270 nan 0.000 0.640 277 K N 1.356 121.782 120.400 0.044 0.000 2.298 277 K HA 0.075 4.389 4.320 -0.010 0.000 0.280 277 K C 0.607 177.269 176.600 0.102 0.000 1.032 277 K CA -0.216 56.118 56.287 0.079 0.000 0.958 277 K CB 0.731 33.266 32.500 0.059 0.000 0.978 277 K HN -0.078 nan 8.250 nan 0.000 0.472 278 F N 2.962 122.916 119.950 0.006 0.000 2.091 278 F HA -0.269 4.253 4.527 -0.009 0.000 0.299 278 F C 1.475 177.277 175.800 0.004 0.000 1.103 278 F CA 1.623 59.627 58.000 0.006 0.000 1.228 278 F CB 0.203 39.208 39.000 0.008 0.000 0.984 278 F HN 0.490 nan 8.300 nan 0.000 0.477 279 M N 0.508 120.154 119.600 0.076 0.000 2.618 279 M HA 0.029 4.504 4.480 -0.010 0.000 0.240 279 M C 0.355 176.623 176.300 -0.053 0.000 1.123 279 M CA 0.362 55.648 55.300 -0.024 0.000 1.060 279 M CB -1.668 30.982 32.600 0.082 0.000 1.535 279 M HN 0.244 nan 8.290 nan 0.000 0.507 280 E N 1.750 121.923 120.200 -0.044 0.000 2.259 280 E HA 0.070 4.414 4.350 -0.010 0.000 0.281 280 E C -0.867 175.695 176.600 -0.063 0.000 1.037 280 E CA -0.465 55.913 56.400 -0.036 0.000 0.854 280 E CB 0.884 30.576 29.700 -0.013 0.000 1.051 280 E HN 0.031 nan 8.360 nan 0.000 0.409 281 D N 5.884 126.253 120.400 -0.052 0.000 2.488 281 D HA 0.060 4.694 4.640 -0.010 0.000 0.238 281 D C -2.038 174.234 176.300 -0.046 0.000 1.138 281 D CA -0.972 52.996 54.000 -0.053 0.000 0.873 281 D CB 0.754 41.532 40.800 -0.037 0.000 1.183 281 D HN 0.389 nan 8.370 nan 0.000 0.458 282 P HA 0.184 nan 4.420 nan 0.000 0.276 282 P C -0.496 176.785 177.300 -0.032 0.000 1.230 282 P CA -0.058 63.016 63.100 -0.043 0.000 0.776 282 P CB 1.339 33.009 31.700 -0.050 0.000 0.888 283 E N 0.000 120.184 120.200 -0.027 0.000 2.725 283 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 283 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 283 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440