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_E 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 -0.021 0.000 1.109 2 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 3 V N 1.626 121.517 119.914 -0.037 0.000 2.350 3 V HA 0.723 4.849 4.120 0.011 0.000 0.285 3 V C 0.459 176.517 176.094 -0.060 0.000 1.014 3 V CA -0.819 61.448 62.300 -0.056 0.000 0.831 3 V CB 1.054 32.831 31.823 -0.077 0.000 1.000 3 V HN 1.176 nan 8.190 nan 0.000 0.433 4 A N 5.908 128.712 122.820 -0.027 0.000 2.440 4 A HA 0.590 4.916 4.320 0.011 0.000 0.251 4 A C 0.144 177.695 177.584 -0.055 0.000 1.089 4 A CA -0.127 51.912 52.037 0.003 0.000 0.779 4 A CB 0.269 19.341 19.000 0.121 0.000 1.022 4 A HN 0.799 nan 8.150 nan 0.000 0.492 5 K N 0.739 121.066 120.400 -0.122 0.000 2.316 5 K HA 0.718 5.044 4.320 0.011 0.000 0.251 5 K C -0.740 175.738 176.600 -0.205 0.000 0.934 5 K CA -0.432 55.755 56.287 -0.167 0.000 0.802 5 K CB 2.486 34.625 32.500 -0.602 0.000 1.171 5 K HN 0.858 nan 8.250 nan 0.000 0.426 6 A N 2.806 125.645 122.820 0.032 0.000 2.572 6 A HA 0.712 5.038 4.320 0.011 0.000 0.295 6 A C -1.278 176.271 177.584 -0.059 0.000 1.072 6 A CA -0.774 51.021 52.037 -0.404 0.000 0.691 6 A CB 1.026 19.341 19.000 -1.142 0.000 1.291 6 A HN 0.671 nan 8.150 nan 0.000 0.404 7 I N 1.059 121.469 120.570 -0.265 0.000 2.433 7 I HA 0.437 4.614 4.170 0.011 0.000 0.292 7 I C -1.293 174.635 176.117 -0.315 0.000 1.001 7 I CA -0.318 60.895 61.300 -0.144 0.000 1.119 7 I CB 1.591 39.525 38.000 -0.110 0.000 1.289 7 I HN 0.529 nan 8.210 nan 0.000 0.438 8 F N 6.257 126.106 119.950 -0.168 0.000 2.404 8 F HA 0.536 5.069 4.527 0.009 0.000 0.339 8 F C 0.209 175.940 175.800 -0.114 0.000 1.105 8 F CA -0.527 57.376 58.000 -0.161 0.000 1.087 8 F CB 1.057 39.908 39.000 -0.247 0.000 1.143 8 F HN 0.146 nan 8.300 nan 0.000 0.491 9 I N 3.637 124.241 120.570 0.057 0.000 2.406 9 I HA 0.385 4.561 4.170 0.011 0.000 0.290 9 I C -0.720 175.302 176.117 -0.158 0.000 0.999 9 I CA -0.743 60.560 61.300 0.005 0.000 1.124 9 I CB 1.573 39.648 38.000 0.125 0.000 1.289 9 I HN 0.475 nan 8.210 nan 0.000 0.441 10 K N 5.936 126.257 120.400 -0.132 0.000 2.535 10 K HA 0.620 4.946 4.320 0.011 0.000 0.253 10 K C -1.634 174.885 176.600 -0.135 0.000 0.953 10 K CA -0.484 55.694 56.287 -0.182 0.000 0.863 10 K CB 1.952 34.392 32.500 -0.101 0.000 1.111 10 K HN 0.558 nan 8.250 nan 0.000 0.431 11 C N 2.105 121.294 119.300 -0.185 0.000 2.431 11 C HA 0.812 5.279 4.460 0.011 0.000 0.321 11 C C 0.651 175.633 174.990 -0.014 0.000 1.202 11 C CA -0.456 58.545 59.018 -0.029 0.000 1.398 11 C CB 0.488 28.293 27.740 0.109 0.000 2.047 11 C HN 1.116 nan 8.230 nan 0.000 0.465 12 G N 3.767 112.576 108.800 0.015 0.000 2.782 12 G HA2 -0.034 3.932 3.960 0.011 0.000 0.228 12 G HA3 -0.034 3.932 3.960 0.011 0.000 0.228 12 G C -1.133 173.773 174.900 0.010 0.000 1.372 12 G CA -0.264 44.852 45.100 0.028 0.000 0.862 12 G HN 0.962 nan 8.290 nan 0.000 0.547 13 N N -1.406 117.311 118.700 0.029 0.000 2.260 13 N HA 0.749 5.495 4.740 0.011 0.000 0.293 13 N C -1.140 174.407 175.510 0.061 0.000 1.058 13 N CA -0.717 52.354 53.050 0.034 0.000 0.824 13 N CB 1.529 40.040 38.487 0.040 0.000 1.551 13 N HN 0.632 nan 8.380 nan 0.000 0.475 14 L N 1.151 122.415 121.223 0.068 0.000 2.350 14 L HA 0.599 4.945 4.340 0.011 0.000 0.260 14 L C 1.583 178.527 176.870 0.123 0.000 1.015 14 L CA -0.431 54.472 54.840 0.104 0.000 0.821 14 L CB 1.687 43.806 42.059 0.102 0.000 1.370 14 L HN 0.794 nan 8.230 nan 0.000 0.416 15 G N 0.203 109.100 108.800 0.161 0.000 2.440 15 G HA2 -0.208 3.759 3.960 0.011 0.000 0.218 15 G HA3 -0.208 3.759 3.960 0.011 0.000 0.218 15 G C 1.008 176.080 174.900 0.286 0.000 1.154 15 G CA 1.499 46.726 45.100 0.212 0.000 0.767 15 G HN 0.638 nan 8.290 nan 0.000 0.552 16 T N 1.181 115.906 114.554 0.284 0.000 2.857 16 T HA -0.097 4.260 4.350 0.011 0.000 0.266 16 T C 2.847 177.614 174.700 0.112 0.000 1.048 16 T CA 1.704 63.985 62.100 0.302 0.000 1.139 16 T CB -0.245 68.806 68.868 0.305 0.000 0.874 16 T HN 0.519 nan 8.240 nan 0.000 0.455 17 S N 1.371 117.122 115.700 0.085 0.000 2.461 17 S HA 0.070 4.546 4.470 0.011 0.000 0.228 17 S C 2.038 176.612 174.600 -0.044 0.000 1.005 17 S CA 0.447 58.658 58.200 0.019 0.000 0.942 17 S CB -0.542 62.656 63.200 -0.004 0.000 0.776 17 S HN 0.523 nan 8.310 nan 0.000 0.514 18 M N -0.026 119.562 119.600 -0.019 0.000 2.254 18 M HA 0.170 4.656 4.480 0.011 0.000 0.265 18 M C 1.564 177.788 176.300 -0.126 0.000 1.066 18 M CA 1.372 56.642 55.300 -0.050 0.000 1.123 18 M CB -0.073 32.530 32.600 0.005 0.000 1.388 18 M HN 0.227 nan 8.290 nan 0.000 0.425 19 M N 0.030 119.523 119.600 -0.179 0.000 2.331 19 M HA 0.121 4.607 4.480 0.011 0.000 0.266 19 M C 1.906 177.972 176.300 -0.389 0.000 1.055 19 M CA 0.345 55.453 55.300 -0.320 0.000 1.048 19 M CB -0.100 32.181 32.600 -0.531 0.000 1.460 19 M HN 0.520 nan 8.290 nan 0.000 0.519 20 M N 0.674 120.082 119.600 -0.320 0.000 2.088 20 M HA -0.238 4.249 4.480 0.011 0.000 0.256 20 M C 1.386 177.358 176.300 -0.546 0.000 1.071 20 M CA 2.490 57.611 55.300 -0.298 0.000 1.097 20 M CB -1.387 31.150 32.600 -0.106 0.000 1.315 20 M HN 0.158 nan 8.290 nan 0.000 0.406 21 D N 0.958 120.811 120.400 -0.913 0.000 2.117 21 D HA -0.190 4.457 4.640 0.011 0.000 0.197 21 D C 1.955 177.935 176.300 -0.533 0.000 0.987 21 D CA 1.759 55.017 54.000 -1.236 0.000 0.829 21 D CB -0.616 39.216 40.800 -1.614 0.000 0.961 21 D HN 0.568 nan 8.370 nan 0.000 0.460 22 M N 0.183 119.565 119.600 -0.362 0.000 2.296 22 M HA 0.008 4.494 4.480 0.011 0.000 0.265 22 M C 2.378 178.607 176.300 -0.118 0.000 1.064 22 M CA 0.752 55.941 55.300 -0.184 0.000 1.109 22 M CB -0.244 32.259 32.600 -0.162 0.000 1.396 22 M HN -0.047 nan 8.290 nan 0.000 0.430 23 L N 0.170 121.297 121.223 -0.160 0.000 2.450 23 L HA -0.127 4.219 4.340 0.011 0.000 0.224 23 L C 1.764 178.687 176.870 0.089 0.000 1.149 23 L CA 0.590 55.397 54.840 -0.056 0.000 0.816 23 L CB -0.448 41.548 42.059 -0.105 0.000 0.932 23 L HN 0.382 nan 8.230 nan 0.000 0.449 24 L N -1.485 119.759 121.223 0.035 0.000 2.616 24 L HA 0.184 4.530 4.340 0.011 0.000 0.229 24 L C 0.194 176.986 176.870 -0.131 0.000 1.110 24 L CA 0.118 54.991 54.840 0.055 0.000 0.884 24 L CB 0.193 42.341 42.059 0.148 0.000 1.115 24 L HN 0.058 nan 8.230 nan 0.000 0.481 25 D N 0.362 120.746 120.400 -0.027 0.000 3.220 25 D HA -0.024 4.622 4.640 0.011 0.000 0.309 25 D C 1.290 177.594 176.300 0.006 0.000 1.276 25 D CA 0.061 54.025 54.000 -0.059 0.000 0.736 25 D CB 0.544 41.320 40.800 -0.040 0.000 1.304 25 D HN 0.163 nan 8.370 nan 0.000 0.582 26 E N 0.299 120.540 120.200 0.069 0.000 2.333 26 E HA -0.160 4.196 4.350 0.011 0.000 0.198 26 E C 0.779 177.399 176.600 0.033 0.000 1.007 26 E CA 0.688 57.123 56.400 0.057 0.000 0.845 26 E CB 0.131 29.887 29.700 0.092 0.000 0.766 26 E HN 0.335 nan 8.360 nan 0.000 0.507 27 R N -0.505 120.014 120.500 0.031 0.000 2.535 27 R HA 0.367 4.713 4.340 0.011 0.000 0.323 27 R C 0.569 176.867 176.300 -0.003 0.000 0.979 27 R CA 0.415 56.523 56.100 0.014 0.000 1.120 27 R CB 0.780 31.092 30.300 0.020 0.000 1.306 27 R HN 0.209 nan 8.270 nan 0.000 0.540 28 A N 2.118 124.930 122.820 -0.014 0.000 2.816 28 A HA -0.239 4.088 4.320 0.011 0.000 0.270 28 A C 0.739 178.300 177.584 -0.039 0.000 1.413 28 A CA 1.661 53.677 52.037 -0.035 0.000 0.866 28 A CB -1.752 17.229 19.000 -0.031 0.000 1.032 28 A HN 0.599 nan 8.150 nan 0.000 0.642 29 D N -0.981 119.402 120.400 -0.027 0.000 2.349 29 D HA 0.119 4.765 4.640 0.011 0.000 0.214 29 D C 0.641 176.919 176.300 -0.037 0.000 1.063 29 D CA 0.086 54.071 54.000 -0.026 0.000 0.847 29 D CB -0.186 40.609 40.800 -0.007 0.000 0.933 29 D HN 0.663 nan 8.370 nan 0.000 0.513 30 R N 0.917 121.380 120.500 -0.062 0.000 2.489 30 R HA 0.181 4.527 4.340 0.011 0.000 0.287 30 R C 0.319 176.565 176.300 -0.091 0.000 1.053 30 R CA 0.202 56.256 56.100 -0.078 0.000 1.036 30 R CB 0.609 30.830 30.300 -0.132 0.000 0.966 30 R HN 0.238 nan 8.270 nan 0.000 0.432 31 E N 1.222 121.383 120.200 -0.065 0.000 2.474 31 E HA -0.067 4.289 4.350 0.011 0.000 0.195 31 E C 0.168 176.727 176.600 -0.069 0.000 1.039 31 E CA 0.151 56.513 56.400 -0.064 0.000 0.881 31 E CB 0.372 30.048 29.700 -0.040 0.000 0.970 31 E HN 0.595 nan 8.360 nan 0.000 0.486 32 D N 0.589 120.944 120.400 -0.074 0.000 2.369 32 D HA -0.015 4.631 4.640 0.011 0.000 0.211 32 D C 0.591 176.837 176.300 -0.091 0.000 1.077 32 D CA 0.030 53.995 54.000 -0.059 0.000 0.842 32 D CB 0.339 41.127 40.800 -0.019 0.000 0.947 32 D HN 0.050 nan 8.370 nan 0.000 0.509 33 V N -3.414 116.389 119.914 -0.184 0.000 3.078 33 V HA 0.756 4.882 4.120 0.011 0.000 0.311 33 V C -1.138 174.684 176.094 -0.454 0.000 1.138 33 V CA -1.018 61.087 62.300 -0.325 0.000 1.007 33 V CB 2.406 33.924 31.823 -0.508 0.000 1.045 33 V HN 0.041 nan 8.190 nan 0.000 0.432 34 E N 1.125 121.028 120.200 -0.494 0.000 2.343 34 E HA 0.586 4.942 4.350 0.011 0.000 0.286 34 E C -2.197 174.397 176.600 -0.010 0.000 0.915 34 E CA -0.503 55.722 56.400 -0.290 0.000 0.784 34 E CB 2.192 31.890 29.700 -0.005 0.000 1.251 34 E HN 0.719 nan 8.360 nan 0.000 0.407 35 F N 2.211 122.252 119.950 0.153 0.000 2.561 35 F HA 0.643 5.176 4.527 0.011 0.000 0.321 35 F C 0.426 176.172 175.800 -0.090 0.000 1.065 35 F CA -1.319 56.753 58.000 0.121 0.000 0.934 35 F CB 1.724 40.793 39.000 0.115 0.000 1.215 35 F HN 0.098 nan 8.300 nan 0.000 0.471 36 R N 1.486 122.005 120.500 0.031 0.000 2.670 36 R HA 0.707 5.053 4.340 0.011 0.000 0.289 36 R C -1.451 174.847 176.300 -0.004 0.000 0.965 36 R CA -0.958 55.035 56.100 -0.177 0.000 0.899 36 R CB 2.307 32.300 30.300 -0.512 0.000 1.173 36 R HN 0.418 nan 8.270 nan 0.000 0.456 37 V N 2.815 122.708 119.914 -0.035 0.000 2.588 37 V HA 0.607 4.733 4.120 0.011 0.000 0.304 37 V C -0.138 175.934 176.094 -0.037 0.000 1.042 37 V CA -0.856 61.439 62.300 -0.009 0.000 0.877 37 V CB 2.006 33.797 31.823 -0.054 0.000 0.996 37 V HN 0.616 nan 8.190 nan 0.000 0.425 38 V N 1.302 121.204 119.914 -0.020 0.000 3.114 38 V HA 1.150 5.276 4.120 0.011 0.000 0.308 38 V C -0.160 175.927 176.094 -0.012 0.000 1.168 38 V CA 0.007 62.293 62.300 -0.024 0.000 1.015 38 V CB 1.712 33.519 31.823 -0.027 0.000 1.050 38 V HN 1.345 nan 8.190 nan 0.000 0.433 39 G N 0.825 109.620 108.800 -0.009 0.000 2.441 39 G HA2 0.573 4.540 3.960 0.011 0.000 0.294 39 G HA3 0.573 4.540 3.960 0.011 0.000 0.294 39 G C -0.273 174.630 174.900 0.005 0.000 1.393 39 G CA 0.171 45.270 45.100 -0.002 0.000 0.796 39 G HN 1.779 nan 8.290 nan 0.000 0.494 40 T N -2.161 112.401 114.554 0.014 0.000 3.308 40 T HA 0.576 4.932 4.350 0.011 0.000 0.270 40 T C 0.881 175.588 174.700 0.012 0.000 0.992 40 T CA 0.933 63.043 62.100 0.018 0.000 0.931 40 T CB -0.083 68.805 68.868 0.033 0.000 1.142 40 T HN 2.128 nan 8.240 nan 0.000 0.525 41 S N 1.058 116.758 115.700 0.001 0.000 3.525 41 S HA -0.289 4.187 4.470 0.011 0.000 0.629 41 S C 1.507 176.111 174.600 0.006 0.000 2.621 41 S CA 1.747 59.947 58.200 -0.000 0.000 3.752 41 S CB -1.405 61.796 63.200 0.002 0.000 0.260 41 S HN 1.587 nan 8.310 nan 0.000 1.214 42 V N 0.267 120.188 119.914 0.011 0.000 3.141 42 V HA 0.273 4.399 4.120 0.011 0.000 0.265 42 V C 0.915 177.027 176.094 0.029 0.000 1.126 42 V CA 1.863 64.175 62.300 0.018 0.000 1.141 42 V CB -0.771 31.062 31.823 0.017 0.000 0.743 42 V HN 0.494 nan 8.190 nan 0.000 0.492 43 K N 1.939 122.357 120.400 0.030 0.000 2.276 43 K HA 0.515 4.841 4.320 0.011 0.000 0.283 43 K C 0.298 176.932 176.600 0.055 0.000 1.044 43 K CA 0.207 56.517 56.287 0.039 0.000 0.944 43 K CB 1.161 33.680 32.500 0.032 0.000 1.012 43 K HN 0.595 nan 8.250 nan 0.000 0.472 44 M N -0.049 119.590 119.600 0.066 0.000 2.687 44 M HA 0.125 4.611 4.480 0.011 0.000 0.413 44 M C -0.504 175.842 176.300 0.077 0.000 1.216 44 M CA -0.732 54.624 55.300 0.093 0.000 0.871 44 M CB 0.374 33.043 32.600 0.115 0.000 1.481 44 M HN 0.320 nan 8.290 nan 0.000 0.521 45 D N 0.989 121.423 120.400 0.056 0.000 2.363 45 D HA 0.168 4.814 4.640 0.011 0.000 0.240 45 D C -1.986 174.336 176.300 0.037 0.000 1.236 45 D CA -1.032 52.993 54.000 0.041 0.000 0.927 45 D CB 0.115 40.935 40.800 0.032 0.000 1.150 45 D HN -0.049 nan 8.370 nan 0.000 0.458 46 P HA -0.186 nan 4.420 nan 0.000 0.216 46 P C 1.245 178.555 177.300 0.017 0.000 1.157 46 P CA 1.453 64.560 63.100 0.013 0.000 0.880 46 P CB 0.186 31.889 31.700 0.005 0.000 0.791 47 E N -1.209 119.003 120.200 0.019 0.000 2.107 47 E HA -0.113 4.244 4.350 0.011 0.000 0.191 47 E C 2.183 178.799 176.600 0.027 0.000 0.982 47 E CA 0.858 57.269 56.400 0.020 0.000 0.809 47 E CB -1.057 28.653 29.700 0.016 0.000 0.756 47 E HN 0.264 nan 8.360 nan 0.000 0.459 48 C N 0.454 119.775 119.300 0.035 0.000 2.432 48 C HA -0.075 4.391 4.460 0.011 0.000 0.277 48 C C 2.864 177.890 174.990 0.060 0.000 1.249 48 C CA 0.383 59.428 59.018 0.044 0.000 1.725 48 C CB -0.936 26.832 27.740 0.047 0.000 2.028 48 C HN 0.182 nan 8.230 nan 0.000 0.477 49 V N 1.867 121.823 119.914 0.071 0.000 2.427 49 V HA -0.223 3.904 4.120 0.011 0.000 0.248 49 V C 2.551 178.684 176.094 0.064 0.000 1.051 49 V CA 2.389 64.750 62.300 0.101 0.000 1.048 49 V CB -0.930 30.942 31.823 0.081 0.000 0.666 49 V HN 0.763 nan 8.190 nan 0.000 0.456 50 E N 1.331 121.552 120.200 0.034 0.000 2.106 50 E HA -0.159 4.198 4.350 0.011 0.000 0.192 50 E C 2.078 178.697 176.600 0.031 0.000 0.984 50 E CA 1.440 57.854 56.400 0.022 0.000 0.806 50 E CB -0.388 29.320 29.700 0.012 0.000 0.750 50 E HN 0.482 nan 8.360 nan 0.000 0.458 51 A N 1.427 124.267 122.820 0.034 0.000 1.929 51 A HA 0.132 4.458 4.320 0.011 0.000 0.216 51 A C 2.468 180.075 177.584 0.037 0.000 1.176 51 A CA 1.409 53.464 52.037 0.030 0.000 0.628 51 A CB -0.674 18.342 19.000 0.026 0.000 0.816 51 A HN 0.431 nan 8.150 nan 0.000 0.444 52 A N -0.415 122.438 122.820 0.056 0.000 1.873 52 A HA -0.002 4.324 4.320 0.011 0.000 0.215 52 A C 2.185 179.810 177.584 0.068 0.000 1.186 52 A CA 1.759 53.836 52.037 0.067 0.000 0.616 52 A CB -0.947 18.117 19.000 0.107 0.000 0.823 52 A HN 0.380 nan 8.150 nan 0.000 0.442 53 V N 0.273 120.234 119.914 0.079 0.000 2.407 53 V HA -0.255 3.871 4.120 0.011 0.000 0.248 53 V C 2.361 178.477 176.094 0.037 0.000 1.055 53 V CA 2.215 64.554 62.300 0.065 0.000 1.049 53 V CB -0.839 31.013 31.823 0.049 0.000 0.662 53 V HN 0.621 nan 8.190 nan 0.000 0.455 54 E N -0.583 119.636 120.200 0.032 0.000 2.106 54 E HA -0.174 4.182 4.350 0.011 0.000 0.192 54 E C 2.275 178.885 176.600 0.016 0.000 0.984 54 E CA 1.136 57.551 56.400 0.025 0.000 0.806 54 E CB -0.174 29.540 29.700 0.023 0.000 0.750 54 E HN 0.530 nan 8.360 nan 0.000 0.458 55 M N 0.512 120.120 119.600 0.012 0.000 2.065 55 M HA -0.228 4.259 4.480 0.011 0.000 0.259 55 M C 2.542 178.832 176.300 -0.016 0.000 1.069 55 M CA 1.656 56.955 55.300 -0.002 0.000 1.110 55 M CB -0.358 32.241 32.600 -0.002 0.000 1.328 55 M HN 0.153 nan 8.290 nan 0.000 0.405 56 A N 0.583 123.393 122.820 -0.016 0.000 1.865 56 A HA -0.168 4.159 4.320 0.011 0.000 0.217 56 A C 2.047 179.593 177.584 -0.064 0.000 1.191 56 A CA 1.549 53.558 52.037 -0.046 0.000 0.623 56 A CB -1.103 17.876 19.000 -0.035 0.000 0.826 56 A HN 0.480 nan 8.150 nan 0.000 0.444 57 L N -0.480 120.724 121.223 -0.032 0.000 2.043 57 L HA -0.253 4.093 4.340 0.011 0.000 0.212 57 L C 2.236 179.117 176.870 0.018 0.000 1.075 57 L CA 1.676 56.514 54.840 -0.003 0.000 0.752 57 L CB -0.907 41.185 42.059 0.055 0.000 0.891 57 L HN 0.322 nan 8.230 nan 0.000 0.432 58 D N 0.332 120.741 120.400 0.015 0.000 2.104 58 D HA -0.170 4.477 4.640 0.011 0.000 0.194 58 D C 2.244 178.555 176.300 0.018 0.000 0.994 58 D CA 1.369 55.381 54.000 0.021 0.000 0.830 58 D CB -0.172 40.636 40.800 0.012 0.000 0.959 58 D HN 0.300 nan 8.370 nan 0.000 0.452 59 I N 0.881 121.447 120.570 -0.006 0.000 2.394 59 I HA -0.220 3.956 4.170 0.011 0.000 0.251 59 I C 2.325 178.469 176.117 0.046 0.000 1.136 59 I CA 0.851 62.146 61.300 -0.009 0.000 1.425 59 I CB -0.085 37.869 38.000 -0.075 0.000 1.079 59 I HN -0.076 nan 8.210 nan 0.000 0.425 60 A N 0.341 123.165 122.820 0.006 0.000 2.015 60 A HA -0.194 4.132 4.320 0.011 0.000 0.219 60 A C 2.147 179.799 177.584 0.113 0.000 1.163 60 A CA 1.343 53.371 52.037 -0.015 0.000 0.646 60 A CB -0.487 18.303 19.000 -0.349 0.000 0.806 60 A HN 0.464 nan 8.150 nan 0.000 0.448 61 E N 0.139 120.410 120.200 0.119 0.000 2.070 61 E HA -0.219 4.137 4.350 0.011 0.000 0.197 61 E C 1.089 177.757 176.600 0.113 0.000 1.004 61 E CA 1.459 57.938 56.400 0.131 0.000 0.805 61 E CB -0.255 29.501 29.700 0.092 0.000 0.744 61 E HN 0.599 nan 8.360 nan 0.000 0.451 62 D N -0.340 120.125 120.400 0.108 0.000 2.277 62 D HA -0.041 4.606 4.640 0.011 0.000 0.209 62 D C 1.645 178.035 176.300 0.151 0.000 0.970 62 D CA 0.326 54.389 54.000 0.105 0.000 0.874 62 D CB -0.219 40.634 40.800 0.087 0.000 0.982 62 D HN 0.039 nan 8.370 nan 0.000 0.504 63 F N 1.630 121.576 119.950 -0.007 0.000 2.206 63 F HA -0.019 4.514 4.527 0.009 0.000 0.298 63 F C 0.355 176.151 175.800 -0.007 0.000 1.090 63 F CA 0.901 58.888 58.000 -0.021 0.000 1.323 63 F CB 0.067 39.037 39.000 -0.050 0.000 1.028 63 F HN -0.154 nan 8.300 nan 0.000 0.492 64 E N 0.727 120.935 120.200 0.014 0.000 2.252 64 E HA -0.188 4.168 4.350 0.011 0.000 0.199 64 E C -2.331 174.166 176.600 -0.172 0.000 1.352 64 E CA 0.013 56.404 56.400 -0.015 0.000 0.682 64 E CB -1.522 28.153 29.700 -0.042 0.000 1.142 64 E HN 0.253 nan 8.360 nan 0.000 0.367 65 P HA 0.015 nan 4.420 nan 0.000 0.274 65 P C 0.214 177.500 177.300 -0.025 0.000 1.231 65 P CA -0.089 62.896 63.100 -0.191 0.000 0.790 65 P CB 0.739 32.364 31.700 -0.125 0.000 0.951 66 D N 0.404 120.763 120.400 -0.068 0.000 2.194 66 D HA 0.033 4.680 4.640 0.011 0.000 0.204 66 D C 0.640 177.092 176.300 0.253 0.000 0.964 66 D CA 1.480 55.541 54.000 0.101 0.000 0.846 66 D CB 0.053 40.939 40.800 0.143 0.000 0.962 66 D HN 0.463 nan 8.370 nan 0.000 0.490 67 F N -0.959 119.028 119.950 0.062 0.000 2.668 67 F HA 0.557 5.089 4.527 0.009 0.000 0.309 67 F C -1.424 174.346 175.800 -0.051 0.000 1.117 67 F CA -1.405 56.620 58.000 0.043 0.000 0.951 67 F CB 0.988 40.010 39.000 0.036 0.000 1.323 67 F HN -0.395 nan 8.300 nan 0.000 0.451 68 I N 2.519 123.189 120.570 0.167 0.000 2.474 68 I HA 0.584 4.760 4.170 0.011 0.000 0.294 68 I C -1.025 175.140 176.117 0.079 0.000 1.005 68 I CA -1.361 59.934 61.300 -0.008 0.000 1.113 68 I CB 2.098 40.081 38.000 -0.030 0.000 1.289 68 I HN 0.476 nan 8.210 nan 0.000 0.436 69 V N 5.969 125.815 119.914 -0.113 0.000 2.417 69 V HA 0.259 4.385 4.120 0.011 0.000 0.291 69 V C -0.942 175.208 176.094 0.092 0.000 1.024 69 V CA -0.716 61.580 62.300 -0.007 0.000 0.861 69 V CB 1.496 33.174 31.823 -0.242 0.000 0.985 69 V HN 0.495 nan 8.190 nan 0.000 0.436 70 Y N 3.498 123.844 120.300 0.077 0.000 2.331 70 Y HA 0.737 5.294 4.550 0.012 0.000 0.338 70 Y C 0.406 176.378 175.900 0.120 0.000 0.976 70 Y CA -0.419 57.731 58.100 0.084 0.000 1.137 70 Y CB 1.556 40.057 38.460 0.069 0.000 1.172 70 Y HN 0.692 nan 8.280 nan 0.000 0.478 71 G N 2.827 111.349 108.800 -0.465 0.000 2.530 71 G HA2 0.650 4.617 3.960 0.011 0.000 0.316 71 G HA3 0.650 4.617 3.960 0.011 0.000 0.316 71 G C -0.799 173.861 174.900 -0.401 0.000 1.298 71 G CA -0.357 44.603 45.100 -0.233 0.000 0.948 71 G HN 1.161 nan 8.290 nan 0.000 0.486 72 G N 1.417 110.142 108.800 -0.125 0.000 2.313 72 G HA2 0.539 4.505 3.960 0.011 0.000 0.296 72 G HA3 0.539 4.505 3.960 0.011 0.000 0.296 72 G C -3.477 171.475 174.900 0.087 0.000 1.356 72 G CA -0.753 44.324 45.100 -0.037 0.000 0.833 72 G HN 0.577 nan 8.290 nan 0.000 0.552 73 P HA 0.218 nan 4.420 nan 0.000 0.269 73 P C 0.156 177.528 177.300 0.120 0.000 1.215 73 P CA 0.126 63.289 63.100 0.104 0.000 0.780 73 P CB 0.432 32.189 31.700 0.095 0.000 0.898 74 N N 2.202 120.959 118.700 0.095 0.000 2.614 74 N HA -0.152 4.595 4.740 0.011 0.000 0.276 74 N C -1.660 173.893 175.510 0.071 0.000 1.119 74 N CA 0.074 53.165 53.050 0.067 0.000 0.742 74 N CB -0.903 37.610 38.487 0.043 0.000 0.900 74 N HN 0.253 nan 8.380 nan 0.000 0.549 75 P HA -0.149 nan 4.420 nan 0.000 0.219 75 P C 0.905 178.207 177.300 0.003 0.000 1.144 75 P CA 2.061 65.195 63.100 0.056 0.000 0.806 75 P CB 0.061 31.787 31.700 0.044 0.000 0.771 76 A N -1.316 121.500 122.820 -0.007 0.000 2.169 76 A HA 0.370 4.696 4.320 0.011 0.000 0.212 76 A C 1.274 178.842 177.584 -0.026 0.000 1.153 76 A CA 0.396 52.417 52.037 -0.027 0.000 0.756 76 A CB -0.890 18.088 19.000 -0.037 0.000 0.813 76 A HN 0.237 nan 8.150 nan 0.000 0.471 77 A N 0.432 123.245 122.820 -0.012 0.000 2.448 77 A HA 0.451 4.777 4.320 0.011 0.000 0.239 77 A C -1.015 176.560 177.584 -0.014 0.000 1.080 77 A CA -0.716 51.314 52.037 -0.012 0.000 0.779 77 A CB -0.052 18.956 19.000 0.012 0.000 1.026 77 A HN 0.168 nan 8.150 nan 0.000 0.499 78 P HA -0.080 nan 4.420 nan 0.000 0.217 78 P C 1.588 178.876 177.300 -0.019 0.000 1.150 78 P CA 1.898 64.987 63.100 -0.018 0.000 0.832 78 P CB 0.049 31.742 31.700 -0.012 0.000 0.787 79 G N 0.415 109.214 108.800 -0.001 0.000 2.404 79 G HA2 -0.122 3.844 3.960 0.011 0.000 0.214 79 G HA3 -0.122 3.844 3.960 0.011 0.000 0.214 79 G C -0.768 174.103 174.900 -0.049 0.000 1.189 79 G CA 0.744 45.844 45.100 0.001 0.000 0.789 79 G HN 0.231 nan 8.290 nan 0.000 0.533 80 P HA -0.070 nan 4.420 nan 0.000 0.217 80 P C 2.119 179.301 177.300 -0.196 0.000 1.148 80 P CA 1.545 64.558 63.100 -0.144 0.000 0.828 80 P CB 0.009 31.733 31.700 0.040 0.000 0.783 81 S N -0.970 114.669 115.700 -0.101 0.000 2.406 81 S HA -0.109 4.368 4.470 0.011 0.000 0.228 81 S C 1.844 176.386 174.600 -0.096 0.000 1.020 81 S CA 1.127 59.275 58.200 -0.087 0.000 0.965 81 S CB -0.425 62.744 63.200 -0.052 0.000 0.798 81 S HN 0.134 nan 8.310 nan 0.000 0.488 82 K N 2.318 122.661 120.400 -0.096 0.000 2.057 82 K HA 0.099 4.425 4.320 0.011 0.000 0.206 82 K C 2.036 178.564 176.600 -0.121 0.000 1.050 82 K CA 1.256 57.494 56.287 -0.081 0.000 0.935 82 K CB -0.613 31.856 32.500 -0.053 0.000 0.715 82 K HN 0.199 nan 8.250 nan 0.000 0.439 83 A N 1.255 123.940 122.820 -0.224 0.000 1.892 83 A HA -0.241 4.085 4.320 0.011 0.000 0.218 83 A C 2.138 179.587 177.584 -0.225 0.000 1.188 83 A CA 2.019 53.857 52.037 -0.331 0.000 0.631 83 A CB -0.624 17.842 19.000 -0.890 0.000 0.822 83 A HN 0.385 nan 8.150 nan 0.000 0.447 84 R N -0.809 119.567 120.500 -0.206 0.000 2.096 84 R HA -0.156 4.190 4.340 0.011 0.000 0.235 84 R C 2.353 178.623 176.300 -0.049 0.000 1.127 84 R CA 1.454 57.496 56.100 -0.097 0.000 0.968 84 R CB -0.335 29.921 30.300 -0.074 0.000 0.861 84 R HN 0.839 nan 8.270 nan 0.000 0.440 85 E N 0.999 121.167 120.200 -0.054 0.000 2.047 85 E HA -0.193 4.163 4.350 0.011 0.000 0.191 85 E C 1.981 178.573 176.600 -0.013 0.000 0.987 85 E CA 1.176 57.559 56.400 -0.028 0.000 0.799 85 E CB 0.034 29.717 29.700 -0.028 0.000 0.752 85 E HN 0.260 nan 8.360 nan 0.000 0.449 86 M N 0.376 119.964 119.600 -0.019 0.000 2.175 86 M HA -0.125 4.362 4.480 0.011 0.000 0.264 86 M C 2.374 178.692 176.300 0.029 0.000 1.063 86 M CA 1.187 56.490 55.300 0.006 0.000 1.119 86 M CB -0.125 32.477 32.600 0.003 0.000 1.377 86 M HN 0.169 nan 8.290 nan 0.000 0.415 87 L N -0.313 120.923 121.223 0.021 0.000 2.109 87 L HA -0.070 4.277 4.340 0.011 0.000 0.207 87 L C 2.865 179.774 176.870 0.065 0.000 1.086 87 L CA 0.847 55.724 54.840 0.060 0.000 0.760 87 L CB -0.809 41.285 42.059 0.058 0.000 0.910 87 L HN 0.277 nan 8.230 nan 0.000 0.437 88 A N -0.200 122.643 122.820 0.038 0.000 1.933 88 A HA -0.224 4.102 4.320 0.011 0.000 0.218 88 A C 1.852 179.455 177.584 0.032 0.000 1.175 88 A CA 1.994 54.052 52.037 0.035 0.000 0.628 88 A CB -0.416 18.596 19.000 0.021 0.000 0.814 88 A HN 0.326 nan 8.150 nan 0.000 0.444 89 D N -0.150 120.267 120.400 0.028 0.000 2.289 89 D HA 0.019 4.666 4.640 0.011 0.000 0.207 89 D C 1.518 177.836 176.300 0.030 0.000 0.966 89 D CA 0.903 54.917 54.000 0.023 0.000 0.868 89 D CB -0.173 40.638 40.800 0.018 0.000 0.943 89 D HN 0.529 nan 8.370 nan 0.000 0.514 90 S N 0.520 116.255 115.700 0.058 0.000 2.606 90 S HA 0.002 4.478 4.470 0.011 0.000 0.257 90 S C 1.296 175.905 174.600 0.014 0.000 1.327 90 S CA -0.358 57.890 58.200 0.081 0.000 0.984 90 S CB 0.988 64.311 63.200 0.205 0.000 0.941 90 S HN 0.273 nan 8.310 nan 0.000 0.576 91 E N -0.704 119.433 120.200 -0.105 0.000 2.435 91 E HA -0.007 4.350 4.350 0.011 0.000 0.195 91 E C -0.669 175.776 176.600 -0.259 0.000 1.029 91 E CA 0.194 56.443 56.400 -0.253 0.000 0.865 91 E CB -0.319 29.132 29.700 -0.415 0.000 0.833 91 E HN 0.722 nan 8.360 nan 0.000 0.510 92 Y N 1.858 122.181 120.300 0.038 0.000 2.308 92 Y HA 0.337 4.894 4.550 0.011 0.000 0.329 92 Y C -2.038 173.903 175.900 0.069 0.000 1.111 92 Y CA -3.147 54.986 58.100 0.054 0.000 1.179 92 Y CB 0.643 39.136 38.460 0.055 0.000 1.201 92 Y HN -0.068 nan 8.280 nan 0.000 0.483 93 P HA 0.232 nan 4.420 nan 0.000 0.266 93 P C -1.050 176.379 177.300 0.214 0.000 1.195 93 P CA 0.062 63.266 63.100 0.173 0.000 0.768 93 P CB 0.725 32.521 31.700 0.161 0.000 0.838 94 A N 2.386 125.298 122.820 0.153 0.000 2.475 94 A HA 0.674 5.001 4.320 0.011 0.000 0.301 94 A C -1.174 176.486 177.584 0.127 0.000 1.059 94 A CA -0.573 51.561 52.037 0.162 0.000 0.710 94 A CB 1.384 20.473 19.000 0.147 0.000 1.288 94 A HN 0.300 nan 8.150 nan 0.000 0.408 95 V N 2.802 122.811 119.914 0.158 0.000 2.680 95 V HA 0.472 4.598 4.120 0.011 0.000 0.309 95 V C -0.658 175.565 176.094 0.215 0.000 1.052 95 V CA -0.583 61.804 62.300 0.145 0.000 0.908 95 V CB 1.718 33.623 31.823 0.137 0.000 1.001 95 V HN 0.708 nan 8.190 nan 0.000 0.431 96 I N 5.250 125.955 120.570 0.225 0.000 2.339 96 I HA 0.423 4.599 4.170 0.011 0.000 0.290 96 I C -0.492 175.785 176.117 0.266 0.000 0.994 96 I CA -0.508 60.957 61.300 0.275 0.000 1.191 96 I CB 1.587 39.732 38.000 0.241 0.000 1.343 96 I HN 0.322 nan 8.210 nan 0.000 0.458 97 I N 5.453 126.182 120.570 0.265 0.000 2.321 97 I HA 0.648 4.824 4.170 0.011 0.000 0.291 97 I C 0.660 176.891 176.117 0.189 0.000 0.998 97 I CA -0.063 61.372 61.300 0.225 0.000 1.227 97 I CB 0.986 39.123 38.000 0.228 0.000 1.368 97 I HN 0.689 nan 8.210 nan 0.000 0.466 98 G N 5.424 114.324 108.800 0.168 0.000 2.827 98 G HA2 0.677 4.644 3.960 0.011 0.000 0.296 98 G HA3 0.677 4.644 3.960 0.011 0.000 0.296 98 G C -1.465 173.504 174.900 0.114 0.000 1.362 98 G CA -0.473 44.709 45.100 0.137 0.000 0.809 98 G HN 0.486 nan 8.290 nan 0.000 0.522 99 D N -1.508 118.948 120.400 0.092 0.000 2.666 99 D HA 0.602 5.248 4.640 0.011 0.000 0.252 99 D C 1.415 177.748 176.300 0.055 0.000 1.143 99 D CA 0.073 54.121 54.000 0.079 0.000 1.096 99 D CB 0.845 41.694 40.800 0.083 0.000 1.260 99 D HN 0.597 nan 8.370 nan 0.000 0.633 100 A N -0.751 122.098 122.820 0.048 0.000 1.969 100 A HA 0.030 4.356 4.320 0.011 0.000 0.218 100 A C -0.638 176.955 177.584 0.014 0.000 1.169 100 A CA 1.221 53.276 52.037 0.030 0.000 0.635 100 A CB -1.649 17.371 19.000 0.033 0.000 0.810 100 A HN 0.491 nan 8.150 nan 0.000 0.445 101 P HA -0.059 nan 4.420 nan 0.000 0.222 101 P C 1.550 178.842 177.300 -0.013 0.000 1.147 101 P CA 1.473 64.573 63.100 0.001 0.000 0.790 101 P CB -0.340 31.363 31.700 0.006 0.000 0.780 102 G N -0.164 108.632 108.800 -0.007 0.000 2.498 102 G HA2 -0.215 3.752 3.960 0.011 0.000 0.219 102 G HA3 -0.215 3.752 3.960 0.011 0.000 0.219 102 G C 1.369 176.217 174.900 -0.087 0.000 1.119 102 G CA 0.255 45.333 45.100 -0.035 0.000 0.766 102 G HN 0.259 nan 8.290 nan 0.000 0.552 103 L N -0.439 120.742 121.223 -0.070 0.000 2.187 103 L HA -0.081 4.265 4.340 0.011 0.000 0.213 103 L C 2.789 179.609 176.870 -0.084 0.000 1.100 103 L CA 1.092 55.880 54.840 -0.087 0.000 0.765 103 L CB -0.184 41.847 42.059 -0.047 0.000 0.904 103 L HN 0.194 nan 8.230 nan 0.000 0.437 104 K N -0.369 119.992 120.400 -0.065 0.000 2.288 104 K HA -0.069 4.257 4.320 0.011 0.000 0.201 104 K C 1.333 177.893 176.600 -0.066 0.000 1.048 104 K CA 1.090 57.343 56.287 -0.057 0.000 0.956 104 K CB 0.156 32.628 32.500 -0.046 0.000 0.746 104 K HN 0.335 nan 8.250 nan 0.000 0.461 105 V N -2.375 117.487 119.914 -0.087 0.000 3.085 105 V HA 0.210 4.336 4.120 0.011 0.000 0.345 105 V C 1.400 177.409 176.094 -0.141 0.000 1.397 105 V CA -0.421 61.826 62.300 -0.089 0.000 1.165 105 V CB 0.298 32.079 31.823 -0.070 0.000 1.153 105 V HN 0.030 nan 8.190 nan 0.000 0.495 106 K N 1.356 121.639 120.400 -0.195 0.000 1.991 106 K HA -0.221 4.105 4.320 0.011 0.000 0.212 106 K C 1.680 178.173 176.600 -0.178 0.000 1.049 106 K CA 2.599 58.689 56.287 -0.327 0.000 0.932 106 K CB -0.156 32.161 32.500 -0.306 0.000 0.717 106 K HN 0.481 nan 8.250 nan 0.000 0.441 107 D N 0.373 120.721 120.400 -0.087 0.000 2.149 107 D HA -0.186 4.460 4.640 0.011 0.000 0.198 107 D C 1.796 178.086 176.300 -0.016 0.000 0.990 107 D CA 1.163 55.147 54.000 -0.028 0.000 0.839 107 D CB -0.145 40.643 40.800 -0.019 0.000 0.948 107 D HN 0.437 nan 8.370 nan 0.000 0.460 108 E N -0.086 120.094 120.200 -0.034 0.000 2.031 108 E HA -0.166 4.190 4.350 0.011 0.000 0.193 108 E C 2.159 178.756 176.600 -0.005 0.000 0.994 108 E CA 0.766 57.154 56.400 -0.020 0.000 0.800 108 E CB -0.031 29.650 29.700 -0.031 0.000 0.752 108 E HN 0.186 nan 8.360 nan 0.000 0.447 109 M N 0.454 120.044 119.600 -0.017 0.000 2.073 109 M HA -0.244 4.242 4.480 0.011 0.000 0.258 109 M C 2.165 178.524 176.300 0.099 0.000 1.070 109 M CA 1.811 57.133 55.300 0.037 0.000 1.103 109 M CB -0.366 32.246 32.600 0.021 0.000 1.321 109 M HN 0.150 nan 8.290 nan 0.000 0.405 110 E N -0.208 120.066 120.200 0.125 0.000 2.085 110 E HA -0.258 4.098 4.350 0.011 0.000 0.194 110 E C 1.906 178.545 176.600 0.064 0.000 0.994 110 E CA 1.362 57.837 56.400 0.125 0.000 0.801 110 E CB -0.265 29.512 29.700 0.129 0.000 0.743 110 E HN 0.560 nan 8.360 nan 0.000 0.453 111 E N 0.932 121.157 120.200 0.042 0.000 2.110 111 E HA -0.217 4.139 4.350 0.011 0.000 0.193 111 E C 1.939 178.554 176.600 0.024 0.000 0.988 111 E CA 0.924 57.339 56.400 0.025 0.000 0.804 111 E CB 0.106 29.814 29.700 0.014 0.000 0.745 111 E HN 0.262 nan 8.360 nan 0.000 0.458 112 Q N -1.071 118.746 119.800 0.028 0.000 2.437 112 Q HA -0.021 4.325 4.340 0.011 0.000 0.210 112 Q C 1.035 177.056 176.000 0.034 0.000 0.972 112 Q CA 0.601 56.420 55.803 0.027 0.000 0.903 112 Q CB 0.349 29.102 28.738 0.025 0.000 0.967 112 Q HN 0.485 nan 8.270 nan 0.000 0.486 113 G N 0.503 109.328 108.800 0.042 0.000 2.136 113 G HA2 -0.257 3.709 3.960 0.011 0.000 0.242 113 G HA3 -0.257 3.709 3.960 0.011 0.000 0.242 113 G C -0.178 174.751 174.900 0.048 0.000 0.989 113 G CA -0.139 44.984 45.100 0.038 0.000 0.682 113 G HN 0.199 nan 8.290 nan 0.000 0.522 114 L N 0.203 121.470 121.223 0.074 0.000 2.344 114 L HA 0.762 5.108 4.340 0.011 0.000 0.272 114 L C 1.294 178.221 176.870 0.096 0.000 1.035 114 L CA -0.497 54.397 54.840 0.090 0.000 0.807 114 L CB 1.486 43.614 42.059 0.114 0.000 1.237 114 L HN 0.185 nan 8.230 nan 0.000 0.442 115 G N 0.184 109.006 108.800 0.036 0.000 2.547 115 G HA2 0.574 4.540 3.960 0.011 0.000 0.291 115 G HA3 0.574 4.540 3.960 0.011 0.000 0.291 115 G C -1.494 173.434 174.900 0.047 0.000 1.211 115 G CA -0.184 44.861 45.100 -0.093 0.000 0.950 115 G HN 0.646 nan 8.290 nan 0.000 0.504 116 Y N -2.721 117.566 120.300 -0.021 0.000 2.604 116 Y HA 0.677 5.231 4.550 0.007 0.000 0.331 116 Y C -1.156 174.729 175.900 -0.025 0.000 1.158 116 Y CA -1.587 56.515 58.100 0.004 0.000 1.056 116 Y CB 1.326 39.799 38.460 0.021 0.000 1.330 116 Y HN 0.408 nan 8.280 nan 0.000 0.457 117 I N 3.969 124.662 120.570 0.205 0.000 2.476 117 I HA 0.334 4.511 4.170 0.011 0.000 0.281 117 I C -1.249 174.982 176.117 0.190 0.000 1.040 117 I CA -0.588 60.791 61.300 0.132 0.000 1.094 117 I CB 1.640 39.647 38.000 0.012 0.000 1.219 117 I HN 0.515 nan 8.210 nan 0.000 0.450 118 L N 6.830 128.176 121.223 0.206 0.000 2.272 118 L HA 0.496 4.843 4.340 0.011 0.000 0.289 118 L C -0.401 176.534 176.870 0.108 0.000 1.032 118 L CA -0.864 54.059 54.840 0.138 0.000 0.810 118 L CB 1.741 43.856 42.059 0.094 0.000 1.205 118 L HN 0.278 nan 8.230 nan 0.000 0.422 119 V N 4.350 124.325 119.914 0.102 0.000 2.277 119 V HA 0.163 4.290 4.120 0.011 0.000 0.269 119 V C 0.970 177.105 176.094 0.069 0.000 1.036 119 V CA -0.572 61.780 62.300 0.087 0.000 0.821 119 V CB 0.843 32.729 31.823 0.106 0.000 1.052 119 V HN 0.737 nan 8.190 nan 0.000 0.462 120 K N 4.060 124.493 120.400 0.054 0.000 2.063 120 K HA -0.110 4.216 4.320 0.011 0.000 0.208 120 K C -0.705 175.919 176.600 0.040 0.000 1.048 120 K CA 1.500 57.814 56.287 0.044 0.000 0.928 120 K CB -0.739 31.782 32.500 0.035 0.000 0.713 120 K HN 0.511 nan 8.250 nan 0.000 0.442 121 P HA -0.120 nan 4.420 nan 0.000 0.228 121 P C -0.206 177.108 177.300 0.024 0.000 1.151 121 P CA 0.928 64.035 63.100 0.013 0.000 0.770 121 P CB 0.021 31.712 31.700 -0.015 0.000 0.786 122 D N 0.486 120.915 120.400 0.049 0.000 2.545 122 D HA 0.228 4.874 4.640 0.011 0.000 0.227 122 D C -0.104 176.261 176.300 0.107 0.000 1.150 122 D CA -0.055 53.991 54.000 0.078 0.000 1.046 122 D CB -0.474 40.386 40.800 0.100 0.000 1.098 122 D HN 0.006 nan 8.370 nan 0.000 0.502 123 A N 3.381 126.279 122.820 0.130 0.000 2.327 123 A HA 0.375 4.702 4.320 0.011 0.000 0.283 123 A C 0.537 178.228 177.584 0.178 0.000 1.127 123 A CA -0.634 51.492 52.037 0.150 0.000 0.810 123 A CB 0.629 19.724 19.000 0.157 0.000 1.066 123 A HN 0.612 nan 8.150 nan 0.000 0.492 124 M N 2.583 122.251 119.600 0.112 0.000 2.248 124 M HA 0.267 4.754 4.480 0.011 0.000 0.345 124 M C -0.332 175.930 176.300 -0.063 0.000 1.243 124 M CA -0.429 54.902 55.300 0.053 0.000 1.090 124 M CB 0.053 32.703 32.600 0.083 0.000 1.683 124 M HN 0.657 nan 8.290 nan 0.000 0.450 125 L N 4.092 125.146 121.223 -0.282 0.000 2.567 125 L HA 0.696 5.042 4.340 0.011 0.000 0.238 125 L C 0.672 177.501 176.870 -0.068 0.000 1.168 125 L CA -0.497 54.002 54.840 -0.569 0.000 0.817 125 L CB -0.680 40.708 42.059 -1.119 0.000 1.409 125 L HN 0.692 nan 8.230 nan 0.000 0.502 126 G N -0.608 108.364 108.800 0.286 0.000 3.636 126 G HA2 0.460 4.426 3.960 0.011 0.000 0.260 126 G HA3 0.460 4.426 3.960 0.011 0.000 0.260 126 G C 0.333 175.274 174.900 0.069 0.000 1.014 126 G CA 0.040 45.229 45.100 0.150 0.000 1.797 126 G HN 0.986 nan 8.290 nan 0.000 0.637 127 A N 2.454 125.253 122.820 -0.035 0.000 3.076 127 A HA 0.339 4.666 4.320 0.011 0.000 0.269 127 A C 0.769 178.296 177.584 -0.095 0.000 1.916 127 A CA -0.074 51.927 52.037 -0.060 0.000 1.492 127 A CB -0.189 18.756 19.000 -0.091 0.000 1.000 127 A HN 0.370 nan 8.150 nan 0.000 0.615 128 R N 0.240 120.729 120.500 -0.019 0.000 2.514 128 R HA 0.299 4.645 4.340 0.011 0.000 0.301 128 R C 1.033 177.363 176.300 0.050 0.000 0.962 128 R CA -0.720 55.367 56.100 -0.022 0.000 0.882 128 R CB 1.101 31.418 30.300 0.028 0.000 1.143 128 R HN 0.721 nan 8.270 nan 0.000 0.452 129 R N 1.521 122.038 120.500 0.029 0.000 2.127 129 R HA -0.184 4.163 4.340 0.011 0.000 0.238 129 R C 0.461 176.794 176.300 0.056 0.000 1.134 129 R CA 1.923 58.041 56.100 0.030 0.000 0.975 129 R CB 0.288 30.601 30.300 0.021 0.000 0.865 129 R HN 0.537 nan 8.270 nan 0.000 0.447 130 E N -1.084 119.185 120.200 0.115 0.000 2.338 130 E HA -0.149 4.207 4.350 0.011 0.000 0.197 130 E C 0.985 177.674 176.600 0.148 0.000 1.007 130 E CA 1.105 57.575 56.400 0.116 0.000 0.849 130 E CB -0.033 29.745 29.700 0.130 0.000 0.774 130 E HN 0.392 nan 8.360 nan 0.000 0.506 131 F N -0.815 119.120 119.950 -0.023 0.000 2.531 131 F HA 0.288 4.820 4.527 0.008 0.000 0.273 131 F C 0.101 175.845 175.800 -0.094 0.000 0.960 131 F CA -0.446 57.511 58.000 -0.070 0.000 1.207 131 F CB 0.493 39.431 39.000 -0.104 0.000 1.012 131 F HN -0.107 nan 8.300 nan 0.000 0.738 132 L N 3.481 124.598 121.223 -0.176 0.000 2.302 132 L HA 0.276 4.622 4.340 0.011 0.000 0.285 132 L C -0.303 176.464 176.870 -0.172 0.000 1.090 132 L CA -0.346 54.332 54.840 -0.270 0.000 0.866 132 L CB -0.710 41.299 42.059 -0.082 0.000 1.244 132 L HN 0.277 nan 8.230 nan 0.000 0.435 133 D N 3.804 124.081 120.400 -0.204 0.000 2.529 133 D HA 0.366 5.012 4.640 0.011 0.000 0.273 133 D C -2.121 174.127 176.300 -0.086 0.000 1.197 133 D CA -1.959 51.973 54.000 -0.114 0.000 1.070 133 D CB 0.151 40.891 40.800 -0.100 0.000 1.134 133 D HN 0.135 nan 8.370 nan 0.000 0.590 134 P HA -0.102 nan 4.420 nan 0.000 0.215 134 P C 1.764 179.050 177.300 -0.024 0.000 1.157 134 P CA 0.876 63.959 63.100 -0.029 0.000 0.868 134 P CB 0.142 31.830 31.700 -0.020 0.000 0.788 135 V N 0.228 120.121 119.914 -0.035 0.000 2.282 135 V HA -0.270 3.857 4.120 0.011 0.000 0.249 135 V C 2.544 178.623 176.094 -0.024 0.000 1.057 135 V CA 2.324 64.608 62.300 -0.026 0.000 1.032 135 V CB -1.141 30.661 31.823 -0.035 0.000 0.645 135 V HN 0.159 nan 8.190 nan 0.000 0.447 136 E N -0.303 119.848 120.200 -0.082 0.000 2.150 136 E HA -0.218 4.139 4.350 0.011 0.000 0.193 136 E C 2.082 178.715 176.600 0.056 0.000 0.985 136 E CA 1.320 57.663 56.400 -0.095 0.000 0.814 136 E CB -0.363 29.096 29.700 -0.401 0.000 0.752 136 E HN 0.441 nan 8.360 nan 0.000 0.466 137 M N 0.136 119.753 119.600 0.029 0.000 2.132 137 M HA -0.069 4.418 4.480 0.011 0.000 0.263 137 M C 2.044 178.423 176.300 0.132 0.000 1.065 137 M CA 2.006 57.361 55.300 0.090 0.000 1.122 137 M CB -0.701 31.917 32.600 0.031 0.000 1.365 137 M HN 0.209 nan 8.290 nan 0.000 0.411 138 A N 0.792 123.662 122.820 0.082 0.000 1.902 138 A HA -0.128 4.199 4.320 0.011 0.000 0.217 138 A C 2.122 179.763 177.584 0.094 0.000 1.181 138 A CA 1.551 53.635 52.037 0.078 0.000 0.623 138 A CB -0.890 18.136 19.000 0.042 0.000 0.818 138 A HN 0.612 nan 8.150 nan 0.000 0.443 139 I N -1.998 118.633 120.570 0.101 0.000 2.226 139 I HA -0.270 3.906 4.170 0.011 0.000 0.245 139 I C 2.491 178.683 176.117 0.125 0.000 1.100 139 I CA 1.877 63.237 61.300 0.100 0.000 1.374 139 I CB -0.484 37.576 38.000 0.101 0.000 1.057 139 I HN 0.560 nan 8.210 nan 0.000 0.413 140 Y N 2.061 122.394 120.300 0.055 0.000 2.145 140 Y HA -0.263 4.298 4.550 0.019 0.000 0.286 140 Y C 2.489 178.377 175.900 -0.021 0.000 1.145 140 Y CA 1.725 59.813 58.100 -0.020 0.000 1.148 140 Y CB -0.346 38.056 38.460 -0.096 0.000 0.981 140 Y HN 0.143 nan 8.280 nan 0.000 0.507 141 N N 0.427 119.254 118.700 0.213 0.000 2.149 141 N HA -0.214 4.533 4.740 0.011 0.000 0.188 141 N C 1.906 177.422 175.510 0.009 0.000 1.019 141 N CA 1.290 54.413 53.050 0.122 0.000 0.857 141 N CB -0.373 38.203 38.487 0.149 0.000 0.997 141 N HN 0.552 nan 8.380 nan 0.000 0.426 142 A N 1.258 124.084 122.820 0.010 0.000 1.902 142 A HA -0.148 4.178 4.320 0.011 0.000 0.217 142 A C 1.861 179.414 177.584 -0.052 0.000 1.181 142 A CA 1.487 53.522 52.037 -0.004 0.000 0.623 142 A CB -0.288 18.720 19.000 0.013 0.000 0.818 142 A HN 0.157 nan 8.150 nan 0.000 0.443 143 D N -0.510 119.820 120.400 -0.115 0.000 2.123 143 D HA -0.096 4.551 4.640 0.011 0.000 0.200 143 D C 1.893 178.063 176.300 -0.217 0.000 0.976 143 D CA 1.177 55.083 54.000 -0.158 0.000 0.831 143 D CB -0.434 40.251 40.800 -0.193 0.000 0.974 143 D HN 0.323 nan 8.370 nan 0.000 0.469 144 L N 0.789 121.811 121.223 -0.335 0.000 2.042 144 L HA -0.129 4.217 4.340 0.011 0.000 0.210 144 L C 2.276 179.054 176.870 -0.154 0.000 1.076 144 L CA 1.596 56.263 54.840 -0.287 0.000 0.749 144 L CB -0.578 41.294 42.059 -0.310 0.000 0.893 144 L HN 0.001 nan 8.230 nan 0.000 0.432 145 M N -1.107 118.455 119.600 -0.064 0.000 2.117 145 M HA -0.245 4.241 4.480 0.011 0.000 0.262 145 M C 2.240 178.522 176.300 -0.030 0.000 1.065 145 M CA 1.939 57.259 55.300 0.033 0.000 1.114 145 M CB -0.172 32.502 32.600 0.123 0.000 1.361 145 M HN 0.197 nan 8.290 nan 0.000 0.408 146 K N 0.227 120.603 120.400 -0.039 0.000 2.063 146 K HA -0.105 4.222 4.320 0.011 0.000 0.208 146 K C 1.516 178.066 176.600 -0.083 0.000 1.048 146 K CA 1.937 58.202 56.287 -0.038 0.000 0.928 146 K CB -0.956 31.523 32.500 -0.034 0.000 0.713 146 K HN 0.339 nan 8.250 nan 0.000 0.442 147 V N 1.086 120.924 119.914 -0.126 0.000 2.237 147 V HA -0.247 3.879 4.120 0.011 0.000 0.245 147 V C 2.343 178.307 176.094 -0.217 0.000 1.046 147 V CA 2.028 64.245 62.300 -0.139 0.000 1.007 147 V CB -0.441 31.294 31.823 -0.147 0.000 0.638 147 V HN 0.291 nan 8.190 nan 0.000 0.445 148 L N -0.138 120.854 121.223 -0.385 0.000 2.131 148 L HA -0.139 4.208 4.340 0.011 0.000 0.210 148 L C 2.647 179.050 176.870 -0.778 0.000 1.092 148 L CA 1.448 55.855 54.840 -0.723 0.000 0.759 148 L CB -0.893 40.410 42.059 -1.261 0.000 0.903 148 L HN 0.372 nan 8.230 nan 0.000 0.435 149 A N 0.342 122.859 122.820 -0.505 0.000 1.832 149 A HA -0.022 4.304 4.320 0.011 0.000 0.214 149 A C 2.479 180.060 177.584 -0.005 0.000 1.204 149 A CA 1.470 53.469 52.037 -0.064 0.000 0.606 149 A CB -0.758 18.336 19.000 0.157 0.000 0.849 149 A HN 0.336 nan 8.150 nan 0.000 0.445 150 A N -0.440 122.384 122.820 0.006 0.000 2.119 150 A HA 0.040 4.367 4.320 0.011 0.000 0.217 150 A C 2.188 179.875 177.584 0.171 0.000 1.153 150 A CA 2.009 54.094 52.037 0.080 0.000 0.692 150 A CB -1.101 17.945 19.000 0.077 0.000 0.799 150 A HN 0.720 nan 8.150 nan 0.000 0.458 151 T N -4.601 110.021 114.554 0.114 0.000 3.085 151 T HA 0.359 4.715 4.350 0.011 0.000 0.263 151 T C 1.477 176.327 174.700 0.251 0.000 1.127 151 T CA 1.276 63.526 62.100 0.251 0.000 1.103 151 T CB 0.103 69.023 68.868 0.087 0.000 0.921 151 T HN 1.519 nan 8.240 nan 0.000 0.510 152 G N 0.046 108.885 108.800 0.065 0.000 2.218 152 G HA2 -0.285 3.681 3.960 0.011 0.000 0.216 152 G HA3 -0.285 3.681 3.960 0.011 0.000 0.216 152 G C 0.916 175.829 174.900 0.021 0.000 0.994 152 G CA 0.083 45.180 45.100 -0.006 0.000 0.637 152 G HN 0.446 nan 8.290 nan 0.000 0.505 153 V N 0.828 120.735 119.914 -0.013 0.000 2.407 153 V HA -0.069 4.058 4.120 0.011 0.000 0.248 153 V C 2.336 178.511 176.094 0.134 0.000 1.055 153 V CA 2.358 64.660 62.300 0.002 0.000 1.049 153 V CB -0.690 31.077 31.823 -0.094 0.000 0.662 153 V HN 0.506 nan 8.190 nan 0.000 0.455 154 F N -0.330 119.645 119.950 0.043 0.000 2.293 154 F HA -0.136 4.427 4.527 0.059 0.000 0.300 154 F C 2.703 178.535 175.800 0.053 0.000 1.086 154 F CA 1.018 59.050 58.000 0.053 0.000 1.375 154 F CB -0.087 38.942 39.000 0.047 0.000 1.045 154 F HN 0.016 nan 8.300 nan 0.000 0.516 155 R N 0.441 121.070 120.500 0.215 0.000 2.115 155 R HA -0.126 4.221 4.340 0.011 0.000 0.230 155 R C 1.962 178.317 176.300 0.092 0.000 1.111 155 R CA 1.131 57.299 56.100 0.113 0.000 0.976 155 R CB -0.236 30.085 30.300 0.035 0.000 0.870 155 R HN 0.119 nan 8.270 nan 0.000 0.445 156 V N 0.146 120.114 119.914 0.090 0.000 2.358 156 V HA -0.215 3.912 4.120 0.011 0.000 0.246 156 V C 2.386 178.519 176.094 0.064 0.000 1.047 156 V CA 1.543 63.878 62.300 0.058 0.000 1.035 156 V CB -0.344 31.507 31.823 0.046 0.000 0.658 156 V HN 0.141 nan 8.190 nan 0.000 0.452 157 V N 0.155 120.147 119.914 0.130 0.000 2.231 157 V HA -0.407 3.719 4.120 0.011 0.000 0.248 157 V C 2.507 178.712 176.094 0.185 0.000 1.054 157 V CA 2.640 65.028 62.300 0.148 0.000 1.015 157 V CB -0.915 31.069 31.823 0.269 0.000 0.638 157 V HN 0.648 nan 8.190 nan 0.000 0.444 158 Q N 0.010 119.934 119.800 0.207 0.000 2.077 158 Q HA -0.324 4.023 4.340 0.011 0.000 0.206 158 Q C 2.268 178.388 176.000 0.200 0.000 0.989 158 Q CA 2.534 58.476 55.803 0.232 0.000 0.853 158 Q CB -0.211 28.635 28.738 0.179 0.000 0.907 158 Q HN 0.755 nan 8.270 nan 0.000 0.418 159 E N -0.242 120.024 120.200 0.111 0.000 2.085 159 E HA -0.206 4.150 4.350 0.011 0.000 0.194 159 E C 1.898 178.519 176.600 0.034 0.000 0.994 159 E CA 1.109 57.549 56.400 0.066 0.000 0.801 159 E CB -0.144 29.570 29.700 0.024 0.000 0.743 159 E HN 0.524 nan 8.360 nan 0.000 0.453 160 A N 0.348 123.147 122.820 -0.036 0.000 1.873 160 A HA -0.145 4.182 4.320 0.011 0.000 0.215 160 A C 1.920 179.399 177.584 -0.174 0.000 1.186 160 A CA 1.058 52.993 52.037 -0.171 0.000 0.616 160 A CB -0.791 18.021 19.000 -0.314 0.000 0.823 160 A HN 0.225 nan 8.150 nan 0.000 0.442 161 F N 0.343 120.309 119.950 0.027 0.000 2.171 161 F HA -0.175 4.353 4.527 0.002 0.000 0.300 161 F C 2.145 177.998 175.800 0.088 0.000 1.090 161 F CA 1.204 59.228 58.000 0.042 0.000 1.293 161 F CB -0.121 38.960 39.000 0.134 0.000 1.013 161 F HN 0.190 nan 8.300 nan 0.000 0.486 162 D N 0.272 120.845 120.400 0.288 0.000 2.144 162 D HA -0.160 4.486 4.640 0.011 0.000 0.199 162 D C 2.019 178.407 176.300 0.147 0.000 0.984 162 D CA 1.225 55.369 54.000 0.240 0.000 0.834 162 D CB -0.308 40.642 40.800 0.250 0.000 0.955 162 D HN 0.368 nan 8.370 nan 0.000 0.465 163 E N -0.054 120.192 120.200 0.078 0.000 2.077 163 E HA -0.144 4.213 4.350 0.011 0.000 0.193 163 E C 2.012 178.619 176.600 0.012 0.000 0.989 163 E CA 0.335 56.751 56.400 0.027 0.000 0.800 163 E CB -0.065 29.623 29.700 -0.019 0.000 0.746 163 E HN 0.082 nan 8.360 nan 0.000 0.452 164 L N 0.873 122.080 121.223 -0.026 0.000 2.046 164 L HA -0.137 4.209 4.340 0.011 0.000 0.208 164 L C 1.968 178.854 176.870 0.027 0.000 1.077 164 L CA 1.510 56.290 54.840 -0.100 0.000 0.747 164 L CB -0.224 41.647 42.059 -0.312 0.000 0.896 164 L HN 0.151 nan 8.230 nan 0.000 0.432 165 I N -0.538 120.134 120.570 0.169 0.000 2.286 165 I HA -0.241 3.935 4.170 0.011 0.000 0.248 165 I C 2.320 178.546 176.117 0.181 0.000 1.115 165 I CA 0.912 62.389 61.300 0.294 0.000 1.392 165 I CB -0.328 37.874 38.000 0.336 0.000 1.065 165 I HN 0.292 nan 8.210 nan 0.000 0.418 166 E N 0.841 121.115 120.200 0.123 0.000 2.153 166 E HA -0.184 4.173 4.350 0.011 0.000 0.194 166 E C 2.092 178.733 176.600 0.067 0.000 0.988 166 E CA 0.993 57.444 56.400 0.085 0.000 0.811 166 E CB -0.152 29.586 29.700 0.064 0.000 0.746 166 E HN 0.405 nan 8.360 nan 0.000 0.466 167 K N 0.398 120.832 120.400 0.058 0.000 2.116 167 K HA 0.083 4.409 4.320 0.011 0.000 0.203 167 K C 2.070 178.712 176.600 0.070 0.000 1.052 167 K CA 0.876 57.189 56.287 0.043 0.000 0.952 167 K CB -0.370 32.137 32.500 0.012 0.000 0.729 167 K HN 0.062 nan 8.250 nan 0.000 0.446 168 A N 2.123 125.016 122.820 0.121 0.000 1.940 168 A HA -0.199 4.128 4.320 0.011 0.000 0.219 168 A C 2.061 179.706 177.584 0.102 0.000 1.176 168 A CA 1.675 53.809 52.037 0.161 0.000 0.631 168 A CB -0.302 18.875 19.000 0.294 0.000 0.814 168 A HN 0.274 nan 8.150 nan 0.000 0.446 169 K N -0.660 119.793 120.400 0.087 0.000 2.167 169 K HA -0.043 4.284 4.320 0.011 0.000 0.203 169 K C 1.329 177.951 176.600 0.038 0.000 1.052 169 K CA 0.904 57.224 56.287 0.055 0.000 0.956 169 K CB -0.007 32.525 32.500 0.053 0.000 0.735 169 K HN 0.320 nan 8.250 nan 0.000 0.451 170 E N 0.810 121.033 120.200 0.038 0.000 2.478 170 E HA -0.158 4.198 4.350 0.011 0.000 0.198 170 E C 0.157 176.772 176.600 0.024 0.000 1.046 170 E CA 0.692 57.108 56.400 0.026 0.000 0.870 170 E CB -0.162 29.551 29.700 0.022 0.000 0.818 170 E HN 0.252 nan 8.360 nan 0.000 0.527 171 D N -0.120 120.300 120.400 0.033 0.000 2.876 171 D HA -0.160 4.486 4.640 0.011 0.000 0.196 171 D C -0.968 175.348 176.300 0.028 0.000 1.014 171 D CA 1.187 55.204 54.000 0.029 0.000 1.012 171 D CB -0.741 40.068 40.800 0.016 0.000 1.080 171 D HN 0.213 nan 8.370 nan 0.000 0.438 172 E N 0.036 120.253 120.200 0.028 0.000 2.256 172 E HA 0.644 5.001 4.350 0.011 0.000 0.268 172 E C -0.410 176.207 176.600 0.028 0.000 0.877 172 E CA -0.382 56.032 56.400 0.024 0.000 0.757 172 E CB 1.864 31.571 29.700 0.012 0.000 1.183 172 E HN 0.211 nan 8.360 nan 0.000 0.418 173 I N 2.823 123.414 120.570 0.035 0.000 2.390 173 I HA 0.233 4.409 4.170 0.011 0.000 0.283 173 I C -0.117 176.008 176.117 0.014 0.000 1.016 173 I CA -0.597 60.719 61.300 0.027 0.000 1.151 173 I CB 1.058 39.090 38.000 0.053 0.000 1.293 173 I HN 0.521 nan 8.210 nan 0.000 0.458 174 S N 3.342 119.041 115.700 -0.001 0.000 2.669 174 S HA 0.301 4.778 4.470 0.011 0.000 0.270 174 S C 0.885 175.476 174.600 -0.015 0.000 1.225 174 S CA -0.644 57.552 58.200 -0.006 0.000 0.991 174 S CB 1.484 64.679 63.200 -0.009 0.000 0.987 174 S HN 0.618 nan 8.310 nan 0.000 0.552 175 E N 0.553 120.746 120.200 -0.012 0.000 2.209 175 E HA -0.152 4.204 4.350 0.011 0.000 0.196 175 E C 1.294 177.872 176.600 -0.037 0.000 0.993 175 E CA 0.698 57.087 56.400 -0.019 0.000 0.819 175 E CB -0.210 29.485 29.700 -0.008 0.000 0.745 175 E HN 0.512 nan 8.360 nan 0.000 0.477 176 N N 0.946 119.626 118.700 -0.033 0.000 2.453 176 N HA -0.112 4.634 4.740 0.011 0.000 0.183 176 N C 0.765 176.240 175.510 -0.058 0.000 1.041 176 N CA 0.849 53.874 53.050 -0.041 0.000 0.900 176 N CB 0.110 38.580 38.487 -0.029 0.000 0.961 176 N HN 0.223 nan 8.380 nan 0.000 0.443 177 D N -0.068 120.295 120.400 -0.062 0.000 2.355 177 D HA 0.078 4.725 4.640 0.011 0.000 0.206 177 D C 0.557 176.784 176.300 -0.121 0.000 1.010 177 D CA -0.029 53.924 54.000 -0.078 0.000 0.875 177 D CB 0.749 41.513 40.800 -0.060 0.000 0.966 177 D HN 0.189 nan 8.370 nan 0.000 0.512 178 L N 3.739 124.887 121.223 -0.125 0.000 2.513 178 L HA 0.113 4.460 4.340 0.011 0.000 0.272 178 L C -1.940 174.792 176.870 -0.231 0.000 1.187 178 L CA -1.314 53.424 54.840 -0.170 0.000 0.895 178 L CB 0.028 42.013 42.059 -0.123 0.000 1.147 178 L HN -0.207 nan 8.230 nan 0.000 0.483 179 P HA 0.054 nan 4.420 nan 0.000 0.269 179 P C -0.971 176.049 177.300 -0.467 0.000 1.209 179 P CA -0.143 62.761 63.100 -0.327 0.000 0.776 179 P CB 0.609 32.088 31.700 -0.369 0.000 0.876 180 K N 2.505 122.613 120.400 -0.487 0.000 2.753 180 K HA 0.410 4.737 4.320 0.011 0.000 0.185 180 K C -0.702 175.659 176.600 -0.398 0.000 1.071 180 K CA -0.156 55.627 56.287 -0.840 0.000 0.999 180 K CB 0.307 32.413 32.500 -0.657 0.000 1.244 180 K HN 0.393 nan 8.250 nan 0.000 0.594 181 L N 1.779 122.860 121.223 -0.236 0.000 2.346 181 L HA 0.590 4.937 4.340 0.011 0.000 0.276 181 L C -0.561 176.393 176.870 0.141 0.000 1.006 181 L CA -1.375 53.454 54.840 -0.018 0.000 0.817 181 L CB 2.047 44.072 42.059 -0.057 0.000 1.272 181 L HN 0.017 nan 8.230 nan 0.000 0.421 182 V N 4.504 124.491 119.914 0.121 0.000 2.378 182 V HA 0.447 4.573 4.120 0.011 0.000 0.288 182 V C 0.005 176.139 176.094 0.067 0.000 1.016 182 V CA -0.310 62.057 62.300 0.111 0.000 0.840 182 V CB 1.797 33.680 31.823 0.100 0.000 0.994 182 V HN 0.504 nan 8.190 nan 0.000 0.431 183 I N 5.750 126.358 120.570 0.063 0.000 2.359 183 I HA 0.665 4.842 4.170 0.011 0.000 0.294 183 I C -0.487 175.654 176.117 0.039 0.000 0.987 183 I CA -0.145 61.183 61.300 0.047 0.000 1.225 183 I CB 1.826 39.857 38.000 0.052 0.000 1.366 183 I HN 0.811 nan 8.210 nan 0.000 0.466 184 D N 4.461 124.879 120.400 0.031 0.000 2.779 184 D HA 0.155 4.802 4.640 0.011 0.000 0.331 184 D C 0.626 176.938 176.300 0.019 0.000 1.331 184 D CA -0.854 53.160 54.000 0.023 0.000 0.866 184 D CB 0.674 41.487 40.800 0.022 0.000 1.409 184 D HN 0.281 nan 8.370 nan 0.000 0.486 185 R N -0.128 120.380 120.500 0.013 0.000 2.159 185 R HA -0.233 4.114 4.340 0.011 0.000 0.252 185 R C 0.751 177.060 176.300 0.015 0.000 1.144 185 R CA 1.992 58.098 56.100 0.010 0.000 0.961 185 R CB -0.717 29.584 30.300 0.002 0.000 0.877 185 R HN 0.475 nan 8.270 nan 0.000 0.444 186 N N -0.104 118.605 118.700 0.014 0.000 2.453 186 N HA -0.075 4.671 4.740 0.011 0.000 0.183 186 N C 1.392 176.914 175.510 0.021 0.000 1.041 186 N CA 1.435 54.493 53.050 0.015 0.000 0.900 186 N CB -0.409 38.085 38.487 0.012 0.000 0.961 186 N HN 0.296 nan 8.380 nan 0.000 0.443 187 T N 1.350 115.919 114.554 0.025 0.000 2.737 187 T HA -0.092 4.264 4.350 0.011 0.000 0.269 187 T C 1.947 176.669 174.700 0.036 0.000 1.040 187 T CA 0.735 62.852 62.100 0.028 0.000 1.142 187 T CB -0.184 68.703 68.868 0.031 0.000 0.861 187 T HN 0.237 nan 8.240 nan 0.000 0.456 188 L N 0.257 121.511 121.223 0.051 0.000 2.191 188 L HA -0.014 4.333 4.340 0.011 0.000 0.212 188 L C 2.268 179.175 176.870 0.062 0.000 1.103 188 L CA 0.833 55.721 54.840 0.081 0.000 0.769 188 L CB -0.593 41.541 42.059 0.124 0.000 0.908 188 L HN 0.292 nan 8.230 nan 0.000 0.438 189 L N -0.311 120.934 121.223 0.037 0.000 2.201 189 L HA -0.165 4.181 4.340 0.011 0.000 0.212 189 L C 1.924 178.806 176.870 0.020 0.000 1.105 189 L CA 1.033 55.887 54.840 0.024 0.000 0.775 189 L CB -0.362 41.704 42.059 0.011 0.000 0.913 189 L HN 0.347 nan 8.230 nan 0.000 0.440 190 E N -0.339 119.873 120.200 0.020 0.000 2.479 190 E HA 0.107 4.463 4.350 0.011 0.000 0.193 190 E C 0.336 176.943 176.600 0.012 0.000 1.049 190 E CA -0.026 56.381 56.400 0.012 0.000 0.870 190 E CB 0.283 29.988 29.700 0.008 0.000 0.944 190 E HN 0.436 nan 8.360 nan 0.000 0.492 191 R N 0.647 121.159 120.500 0.021 0.000 2.923 191 R HA 0.313 4.659 4.340 0.011 0.000 0.252 191 R C 0.088 176.397 176.300 0.015 0.000 1.130 191 R CA -0.699 55.408 56.100 0.012 0.000 1.043 191 R CB 1.075 31.380 30.300 0.009 0.000 1.205 191 R HN 0.011 nan 8.270 nan 0.000 0.495 192 E N 1.195 121.391 120.200 -0.007 0.000 2.651 192 E HA -0.002 4.354 4.350 0.011 0.000 0.213 192 E C 0.193 176.761 176.600 -0.054 0.000 1.028 192 E CA 0.000 56.395 56.400 -0.008 0.000 1.183 192 E CB 1.073 30.765 29.700 -0.013 0.000 1.188 192 E HN 0.554 nan 8.360 nan 0.000 0.444 193 E N 0.548 120.685 120.200 -0.105 0.000 2.058 193 E HA -0.118 4.238 4.350 0.011 0.000 0.194 193 E C -0.280 176.037 176.600 -0.472 0.000 0.997 193 E CA 1.149 57.340 56.400 -0.348 0.000 0.801 193 E CB 0.102 29.491 29.700 -0.519 0.000 0.746 193 E HN 0.077 nan 8.360 nan 0.000 0.450 194 F N 0.922 120.873 119.950 0.002 0.000 2.415 194 F HA 0.267 4.773 4.527 -0.035 0.000 0.348 194 F C 1.420 177.222 175.800 0.003 0.000 1.119 194 F CA -0.544 57.459 58.000 0.005 0.000 1.069 194 F CB 1.372 40.373 39.000 0.003 0.000 1.124 194 F HN -0.032 nan 8.300 nan 0.000 0.472 195 E N 2.420 122.714 120.200 0.156 0.000 2.106 195 E HA -0.201 4.155 4.350 0.011 0.000 0.192 195 E C 0.012 176.679 176.600 0.112 0.000 0.984 195 E CA 0.657 57.118 56.400 0.102 0.000 0.806 195 E CB 0.080 29.827 29.700 0.077 0.000 0.750 195 E HN 0.711 nan 8.360 nan 0.000 0.458 196 N N 0.814 119.604 118.700 0.151 0.000 2.426 196 N HA 0.075 4.821 4.740 0.011 0.000 0.275 196 N C -1.703 173.846 175.510 0.065 0.000 1.019 196 N CA -1.393 51.726 53.050 0.114 0.000 0.941 196 N CB 1.698 40.264 38.487 0.132 0.000 1.123 196 N HN -0.174 nan 8.380 nan 0.000 0.486 197 P HA -0.144 nan 4.420 nan 0.000 0.219 197 P C 0.442 177.568 177.300 -0.290 0.000 1.150 197 P CA 1.341 64.336 63.100 -0.176 0.000 0.814 197 P CB 0.021 31.552 31.700 -0.281 0.000 0.787 198 Y N 0.915 121.185 120.300 -0.051 0.000 2.293 198 Y HA 0.002 4.557 4.550 0.008 0.000 0.291 198 Y C 2.897 178.700 175.900 -0.161 0.000 1.137 198 Y CA 1.036 59.084 58.100 -0.085 0.000 1.202 198 Y CB -1.590 36.835 38.460 -0.058 0.000 0.990 198 Y HN -0.042 nan 8.280 nan 0.000 0.537 199 A N 0.074 122.864 122.820 -0.050 0.000 1.933 199 A HA -0.243 4.084 4.320 0.011 0.000 0.218 199 A C 2.330 179.467 177.584 -0.746 0.000 1.175 199 A CA 1.832 53.696 52.037 -0.287 0.000 0.628 199 A CB -0.757 18.169 19.000 -0.124 0.000 0.814 199 A HN 0.540 nan 8.150 nan 0.000 0.444 200 M N 0.296 119.553 119.600 -0.572 0.000 2.132 200 M HA -0.131 4.355 4.480 0.011 0.000 0.263 200 M C 2.102 178.203 176.300 -0.332 0.000 1.065 200 M CA 2.264 57.235 55.300 -0.547 0.000 1.122 200 M CB -0.231 32.304 32.600 -0.110 0.000 1.365 200 M HN 0.410 nan 8.290 nan 0.000 0.411 201 V N -2.030 117.753 119.914 -0.218 0.000 2.453 201 V HA -0.177 3.949 4.120 0.011 0.000 0.247 201 V C 1.943 177.968 176.094 -0.115 0.000 1.048 201 V CA 1.635 63.856 62.300 -0.130 0.000 1.049 201 V CB -1.129 30.639 31.823 -0.091 0.000 0.672 201 V HN 0.423 nan 8.190 nan 0.000 0.457 202 K N 1.375 121.696 120.400 -0.130 0.000 2.032 202 K HA -0.054 4.272 4.320 0.011 0.000 0.209 202 K C 2.491 178.993 176.600 -0.163 0.000 1.048 202 K CA 1.795 58.009 56.287 -0.122 0.000 0.927 202 K CB -0.706 31.725 32.500 -0.115 0.000 0.712 202 K HN 0.571 nan 8.250 nan 0.000 0.441 203 A N 1.170 123.812 122.820 -0.297 0.000 1.948 203 A HA -0.222 4.104 4.320 0.011 0.000 0.220 203 A C 2.133 179.654 177.584 -0.106 0.000 1.177 203 A CA 1.783 53.682 52.037 -0.230 0.000 0.636 203 A CB -0.526 18.232 19.000 -0.403 0.000 0.815 203 A HN 0.231 nan 8.150 nan 0.000 0.449 204 M N -0.790 118.746 119.600 -0.106 0.000 2.132 204 M HA -0.123 4.364 4.480 0.011 0.000 0.263 204 M C 2.518 178.794 176.300 -0.041 0.000 1.065 204 M CA 1.391 56.660 55.300 -0.050 0.000 1.122 204 M CB -0.344 32.227 32.600 -0.047 0.000 1.365 204 M HN 0.476 nan 8.290 nan 0.000 0.411 205 A N 0.248 123.038 122.820 -0.049 0.000 1.933 205 A HA -0.053 4.274 4.320 0.011 0.000 0.218 205 A C 2.326 179.890 177.584 -0.033 0.000 1.175 205 A CA 1.870 53.886 52.037 -0.035 0.000 0.628 205 A CB -0.865 18.115 19.000 -0.034 0.000 0.814 205 A HN 0.500 nan 8.150 nan 0.000 0.444 206 A N -0.236 122.558 122.820 -0.044 0.000 1.898 206 A HA 0.037 4.363 4.320 0.011 0.000 0.216 206 A C 2.093 179.653 177.584 -0.039 0.000 1.181 206 A CA 1.351 53.362 52.037 -0.043 0.000 0.620 206 A CB -0.547 18.422 19.000 -0.051 0.000 0.819 206 A HN 0.464 nan 8.150 nan 0.000 0.442 207 L N -0.848 120.355 121.223 -0.033 0.000 2.201 207 L HA -0.137 4.209 4.340 0.011 0.000 0.212 207 L C 2.514 179.376 176.870 -0.014 0.000 1.105 207 L CA 1.506 56.331 54.840 -0.025 0.000 0.775 207 L CB -0.368 41.683 42.059 -0.014 0.000 0.913 207 L HN 0.493 nan 8.230 nan 0.000 0.440 208 E N 1.125 121.317 120.200 -0.013 0.000 2.046 208 E HA -0.155 4.202 4.350 0.011 0.000 0.190 208 E C 2.131 178.730 176.600 -0.002 0.000 0.982 208 E CA 1.120 57.517 56.400 -0.005 0.000 0.800 208 E CB -0.100 29.596 29.700 -0.006 0.000 0.756 208 E HN 0.356 nan 8.360 nan 0.000 0.449 209 I N 0.757 121.322 120.570 -0.008 0.000 2.163 209 I HA -0.311 3.866 4.170 0.011 0.000 0.243 209 I C 2.436 178.553 176.117 0.001 0.000 1.085 209 I CA 1.242 62.540 61.300 -0.003 0.000 1.347 209 I CB -0.472 37.522 38.000 -0.010 0.000 1.044 209 I HN 0.228 nan 8.210 nan 0.000 0.408 210 A N 0.204 123.016 122.820 -0.013 0.000 1.908 210 A HA -0.302 4.025 4.320 0.011 0.000 0.218 210 A C 2.340 179.934 177.584 0.017 0.000 1.181 210 A CA 2.175 54.204 52.037 -0.012 0.000 0.627 210 A CB -0.741 18.234 19.000 -0.042 0.000 0.818 210 A HN 0.554 nan 8.150 nan 0.000 0.445 211 E N -0.204 120.004 120.200 0.014 0.000 2.106 211 E HA -0.221 4.136 4.350 0.011 0.000 0.192 211 E C 1.504 178.124 176.600 0.034 0.000 0.984 211 E CA 1.231 57.647 56.400 0.027 0.000 0.806 211 E CB -0.172 29.540 29.700 0.020 0.000 0.750 211 E HN 0.560 nan 8.360 nan 0.000 0.458 212 N N 0.395 119.112 118.700 0.028 0.000 2.289 212 N HA -0.127 4.620 4.740 0.011 0.000 0.184 212 N C 1.838 177.375 175.510 0.044 0.000 1.016 212 N CA 0.857 53.926 53.050 0.031 0.000 0.872 212 N CB -0.249 38.252 38.487 0.023 0.000 0.973 212 N HN 0.065 nan 8.380 nan 0.000 0.433 213 V N 1.613 121.560 119.914 0.054 0.000 2.380 213 V HA -0.265 3.861 4.120 0.011 0.000 0.251 213 V C 2.417 178.561 176.094 0.085 0.000 1.063 213 V CA 1.810 64.158 62.300 0.080 0.000 1.055 213 V CB -1.010 30.880 31.823 0.111 0.000 0.657 213 V HN 0.309 nan 8.190 nan 0.000 0.455 214 A N -0.006 122.862 122.820 0.081 0.000 1.917 214 A HA -0.300 4.026 4.320 0.011 0.000 0.219 214 A C 1.991 179.621 177.584 0.076 0.000 1.182 214 A CA 2.288 54.374 52.037 0.082 0.000 0.633 214 A CB -0.662 18.383 19.000 0.076 0.000 0.819 214 A HN 0.561 nan 8.150 nan 0.000 0.448 215 D N -0.505 119.932 120.400 0.062 0.000 2.144 215 D HA -0.069 4.577 4.640 0.011 0.000 0.200 215 D C 2.084 178.417 176.300 0.055 0.000 0.978 215 D CA 1.330 55.365 54.000 0.057 0.000 0.833 215 D CB -0.408 40.418 40.800 0.043 0.000 0.961 215 D HN 0.249 nan 8.370 nan 0.000 0.470 216 V N 0.663 120.606 119.914 0.049 0.000 2.307 216 V HA -0.200 3.926 4.120 0.011 0.000 0.245 216 V C 2.518 178.633 176.094 0.034 0.000 1.045 216 V CA 1.572 63.895 62.300 0.039 0.000 1.024 216 V CB -0.615 31.232 31.823 0.040 0.000 0.651 216 V HN 0.128 nan 8.190 nan 0.000 0.449 217 S N -0.098 115.630 115.700 0.047 0.000 2.359 217 S HA -0.185 4.291 4.470 0.011 0.000 0.224 217 S C 2.033 176.640 174.600 0.011 0.000 1.035 217 S CA 1.611 59.825 58.200 0.024 0.000 1.018 217 S CB -0.290 62.931 63.200 0.034 0.000 0.876 217 S HN 0.358 nan 8.310 nan 0.000 0.448 218 V N 1.627 121.591 119.914 0.084 0.000 2.343 218 V HA -0.189 3.937 4.120 0.011 0.000 0.247 218 V C 2.465 178.636 176.094 0.128 0.000 1.051 218 V CA 1.938 64.351 62.300 0.189 0.000 1.036 218 V CB -0.574 31.378 31.823 0.216 0.000 0.654 218 V HN 0.535 nan 8.190 nan 0.000 0.451 219 E N 0.248 120.493 120.200 0.074 0.000 2.038 219 E HA -0.213 4.143 4.350 0.011 0.000 0.195 219 E C 2.265 178.874 176.600 0.015 0.000 1.000 219 E CA 1.563 57.995 56.400 0.054 0.000 0.803 219 E CB -0.490 29.234 29.700 0.041 0.000 0.750 219 E HN 0.577 nan 8.360 nan 0.000 0.448 220 G N -0.164 108.627 108.800 -0.016 0.000 2.432 220 G HA2 -0.244 3.723 3.960 0.011 0.000 0.219 220 G HA3 -0.244 3.723 3.960 0.011 0.000 0.219 220 G C 1.566 176.347 174.900 -0.197 0.000 1.135 220 G CA 0.934 46.007 45.100 -0.045 0.000 0.767 220 G HN 0.382 nan 8.290 nan 0.000 0.550 221 C N -1.109 118.011 119.300 -0.300 0.000 2.551 221 C HA 0.403 4.869 4.460 0.011 0.000 0.277 221 C C 1.841 176.421 174.990 -0.684 0.000 1.349 221 C CA 0.037 58.690 59.018 -0.607 0.000 1.750 221 C CB -0.583 26.637 27.740 -0.867 0.000 2.058 221 C HN 0.372 nan 8.230 nan 0.000 0.518 222 F N -1.144 118.760 119.950 -0.078 0.000 2.784 222 F HA 0.250 4.782 4.527 0.009 0.000 0.323 222 F C 1.643 177.420 175.800 -0.039 0.000 1.085 222 F CA 0.402 58.368 58.000 -0.057 0.000 1.196 222 F CB -0.051 38.928 39.000 -0.034 0.000 1.053 222 F HN -0.075 nan 8.300 nan 0.000 0.578 223 V N -1.669 118.311 119.914 0.111 0.000 2.950 223 V HA 0.093 4.219 4.120 0.011 0.000 0.231 223 V C 0.317 176.446 176.094 0.058 0.000 1.205 223 V CA 0.057 62.407 62.300 0.084 0.000 1.239 223 V CB 0.003 31.873 31.823 0.078 0.000 1.050 223 V HN -0.054 nan 8.190 nan 0.000 0.498 224 E N 1.058 121.291 120.200 0.056 0.000 2.376 224 E HA 0.048 4.405 4.350 0.011 0.000 0.266 224 E C 0.608 177.293 176.600 0.140 0.000 1.009 224 E CA 0.381 56.839 56.400 0.097 0.000 0.902 224 E CB 0.739 30.515 29.700 0.128 0.000 0.972 224 E HN 0.246 nan 8.360 nan 0.000 0.439 225 Q N 2.367 122.265 119.800 0.164 0.000 2.246 225 Q HA 0.090 4.437 4.340 0.011 0.000 0.222 225 Q C -0.554 175.616 176.000 0.283 0.000 0.851 225 Q CA 0.015 55.938 55.803 0.199 0.000 0.945 225 Q CB 0.586 29.386 28.738 0.104 0.000 1.122 225 Q HN 0.523 nan 8.270 nan 0.000 0.508 226 D N 1.794 122.305 120.400 0.185 0.000 2.313 226 D HA 0.044 4.691 4.640 0.011 0.000 0.239 226 D C 0.967 177.094 176.300 -0.288 0.000 1.142 226 D CA -0.062 53.941 54.000 0.006 0.000 0.847 226 D CB 1.133 41.924 40.800 -0.014 0.000 1.082 226 D HN 0.053 nan 8.370 nan 0.000 0.480 227 K N 2.567 122.610 120.400 -0.594 0.000 2.365 227 K HA -0.047 4.279 4.320 0.011 0.000 0.199 227 K C 1.105 177.282 176.600 -0.706 0.000 1.045 227 K CA 0.752 56.194 56.287 -1.407 0.000 0.962 227 K CB 0.218 32.171 32.500 -0.911 0.000 0.759 227 K HN 0.292 nan 8.250 nan 0.000 0.469 228 E N 0.687 120.670 120.200 -0.363 0.000 2.338 228 E HA -0.049 4.307 4.350 0.011 0.000 0.197 228 E C 1.725 178.215 176.600 -0.183 0.000 1.007 228 E CA 0.752 57.022 56.400 -0.217 0.000 0.849 228 E CB 0.250 29.870 29.700 -0.132 0.000 0.774 228 E HN 0.337 nan 8.360 nan 0.000 0.506 229 R N -1.133 119.250 120.500 -0.195 0.000 2.121 229 R HA 0.021 4.367 4.340 0.011 0.000 0.206 229 R C 2.256 178.519 176.300 -0.062 0.000 1.094 229 R CA 0.733 56.777 56.100 -0.094 0.000 1.055 229 R CB -0.161 30.119 30.300 -0.032 0.000 0.964 229 R HN 0.311 nan 8.270 nan 0.000 0.473 230 Y N -0.352 119.916 120.300 -0.054 0.000 2.293 230 Y HA -0.056 4.501 4.550 0.010 0.000 0.291 230 Y C 1.837 177.673 175.900 -0.107 0.000 1.137 230 Y CA 0.392 58.447 58.100 -0.073 0.000 1.202 230 Y CB -0.618 37.803 38.460 -0.066 0.000 0.990 230 Y HN -0.295 nan 8.280 nan 0.000 0.537 231 V N 2.084 121.957 119.914 -0.069 0.000 2.255 231 V HA -0.217 3.909 4.120 0.011 0.000 0.247 231 V C -0.195 175.802 176.094 -0.163 0.000 1.051 231 V CA 2.294 64.558 62.300 -0.060 0.000 1.018 231 V CB -1.895 29.867 31.823 -0.100 0.000 0.641 231 V HN 0.316 nan 8.190 nan 0.000 0.445 232 P HA -0.087 nan 4.420 nan 0.000 0.218 232 P C 1.791 179.000 177.300 -0.152 0.000 1.149 232 P CA 1.429 64.442 63.100 -0.145 0.000 0.817 232 P CB -0.050 31.595 31.700 -0.093 0.000 0.785 233 I N -0.386 120.125 120.570 -0.099 0.000 2.179 233 I HA -0.198 3.979 4.170 0.011 0.000 0.242 233 I C 2.400 178.442 176.117 -0.125 0.000 1.088 233 I CA 1.394 62.651 61.300 -0.072 0.000 1.357 233 I CB -0.855 37.138 38.000 -0.012 0.000 1.051 233 I HN -0.122 nan 8.210 nan 0.000 0.409 234 V N -0.774 119.028 119.914 -0.187 0.000 2.427 234 V HA -0.125 4.001 4.120 0.011 0.000 0.248 234 V C 2.552 178.311 176.094 -0.559 0.000 1.051 234 V CA 1.500 63.639 62.300 -0.267 0.000 1.048 234 V CB -1.340 30.358 31.823 -0.208 0.000 0.666 234 V HN 0.316 nan 8.190 nan 0.000 0.456 235 A N 1.757 124.022 122.820 -0.924 0.000 1.933 235 A HA -0.162 4.164 4.320 0.011 0.000 0.218 235 A C 2.583 179.985 177.584 -0.304 0.000 1.175 235 A CA 2.524 53.918 52.037 -1.071 0.000 0.628 235 A CB -1.032 17.500 19.000 -0.781 0.000 0.814 235 A HN 0.986 nan 8.150 nan 0.000 0.444 236 S N -0.061 115.533 115.700 -0.178 0.000 2.423 236 S HA 0.121 4.598 4.470 0.011 0.000 0.231 236 S C 2.007 176.630 174.600 0.039 0.000 1.014 236 S CA 1.123 59.300 58.200 -0.039 0.000 0.965 236 S CB -0.524 62.655 63.200 -0.035 0.000 0.785 236 S HN 0.845 nan 8.310 nan 0.000 0.495 237 A N 1.790 124.648 122.820 0.064 0.000 1.933 237 A HA -0.076 4.250 4.320 0.011 0.000 0.218 237 A C 2.002 179.741 177.584 0.258 0.000 1.175 237 A CA 1.711 53.839 52.037 0.152 0.000 0.628 237 A CB -1.094 18.006 19.000 0.165 0.000 0.814 237 A HN 0.635 nan 8.150 nan 0.000 0.444 238 H N 0.120 119.282 119.070 0.152 0.000 2.389 238 H HA -0.019 4.547 4.556 0.016 0.000 0.299 238 H C 2.001 177.432 175.328 0.172 0.000 1.081 238 H CA 1.450 57.669 56.048 0.285 0.000 1.345 238 H CB 0.015 30.045 29.762 0.446 0.000 1.393 238 H HN 0.478 nan 8.280 nan 0.000 0.520 239 E N 0.086 120.416 120.200 0.216 0.000 2.150 239 E HA -0.132 4.224 4.350 0.011 0.000 0.193 239 E C 2.174 178.820 176.600 0.077 0.000 0.985 239 E CA 0.583 57.058 56.400 0.125 0.000 0.814 239 E CB -0.158 29.591 29.700 0.083 0.000 0.752 239 E HN 0.532 nan 8.360 nan 0.000 0.466 240 M N 0.005 119.649 119.600 0.074 0.000 2.065 240 M HA -0.203 4.283 4.480 0.011 0.000 0.259 240 M C 2.470 178.780 176.300 0.016 0.000 1.071 240 M CA 1.548 56.873 55.300 0.043 0.000 1.109 240 M CB -0.336 32.294 32.600 0.050 0.000 1.313 240 M HN 0.076 nan 8.290 nan 0.000 0.408 241 M N 0.225 119.831 119.600 0.010 0.000 2.149 241 M HA -0.204 4.283 4.480 0.011 0.000 0.261 241 M C 2.075 178.320 176.300 -0.092 0.000 1.064 241 M CA 1.824 57.071 55.300 -0.088 0.000 1.102 241 M CB -0.477 31.982 32.600 -0.236 0.000 1.369 241 M HN 0.111 nan 8.290 nan 0.000 0.408 242 R N -0.290 120.192 120.500 -0.029 0.000 2.081 242 R HA -0.158 4.189 4.340 0.011 0.000 0.235 242 R C 1.805 178.096 176.300 -0.015 0.000 1.131 242 R CA 1.457 57.550 56.100 -0.012 0.000 0.960 242 R CB -0.090 30.233 30.300 0.038 0.000 0.856 242 R HN 0.209 nan 8.270 nan 0.000 0.436 243 K N 0.327 120.724 120.400 -0.006 0.000 2.155 243 K HA 0.023 4.349 4.320 0.011 0.000 0.203 243 K C 2.008 178.594 176.600 -0.024 0.000 1.052 243 K CA 1.105 57.386 56.287 -0.010 0.000 0.948 243 K CB -0.365 32.134 32.500 -0.001 0.000 0.728 243 K HN 0.279 nan 8.250 nan 0.000 0.448 244 A N 1.897 124.696 122.820 -0.034 0.000 1.892 244 A HA -0.212 4.115 4.320 0.011 0.000 0.218 244 A C 2.456 180.007 177.584 -0.055 0.000 1.188 244 A CA 2.553 54.562 52.037 -0.048 0.000 0.631 244 A CB -0.824 18.139 19.000 -0.062 0.000 0.822 244 A HN 0.305 nan 8.150 nan 0.000 0.447 245 A N -0.347 122.435 122.820 -0.064 0.000 1.917 245 A HA -0.234 4.093 4.320 0.011 0.000 0.219 245 A C 1.931 179.494 177.584 -0.034 0.000 1.182 245 A CA 1.832 53.834 52.037 -0.057 0.000 0.633 245 A CB -0.618 18.344 19.000 -0.063 0.000 0.819 245 A HN 0.692 nan 8.150 nan 0.000 0.448 246 E N -0.314 119.871 120.200 -0.027 0.000 2.077 246 E HA -0.144 4.213 4.350 0.011 0.000 0.193 246 E C 2.005 178.592 176.600 -0.022 0.000 0.989 246 E CA 1.017 57.406 56.400 -0.018 0.000 0.800 246 E CB -0.330 29.362 29.700 -0.014 0.000 0.746 246 E HN 0.620 nan 8.360 nan 0.000 0.452 247 L N 0.770 121.976 121.223 -0.028 0.000 2.043 247 L HA -0.259 4.088 4.340 0.011 0.000 0.212 247 L C 2.592 179.437 176.870 -0.040 0.000 1.075 247 L CA 1.255 56.073 54.840 -0.036 0.000 0.752 247 L CB -0.437 41.597 42.059 -0.041 0.000 0.891 247 L HN 0.167 nan 8.230 nan 0.000 0.432 248 A N -0.522 122.278 122.820 -0.033 0.000 1.933 248 A HA -0.297 4.029 4.320 0.011 0.000 0.218 248 A C 1.920 179.510 177.584 0.011 0.000 1.175 248 A CA 2.076 54.104 52.037 -0.015 0.000 0.628 248 A CB -0.655 18.335 19.000 -0.016 0.000 0.814 248 A HN 0.493 nan 8.150 nan 0.000 0.444 249 D N -0.783 119.619 120.400 0.003 0.000 2.097 249 D HA -0.188 4.458 4.640 0.011 0.000 0.195 249 D C 1.949 178.256 176.300 0.012 0.000 0.989 249 D CA 1.598 55.606 54.000 0.013 0.000 0.827 249 D CB -0.113 40.689 40.800 0.004 0.000 0.966 249 D HN 0.595 nan 8.370 nan 0.000 0.456 250 E N -0.717 119.480 120.200 -0.004 0.000 2.110 250 E HA -0.185 4.172 4.350 0.011 0.000 0.193 250 E C 1.985 178.580 176.600 -0.008 0.000 0.988 250 E CA 0.837 57.231 56.400 -0.010 0.000 0.804 250 E CB -0.116 29.571 29.700 -0.022 0.000 0.745 250 E HN 0.369 nan 8.360 nan 0.000 0.458 251 A N 1.161 123.967 122.820 -0.023 0.000 1.877 251 A HA -0.214 4.113 4.320 0.011 0.000 0.216 251 A C 2.125 179.755 177.584 0.077 0.000 1.186 251 A CA 1.661 53.669 52.037 -0.050 0.000 0.620 251 A CB -0.509 18.390 19.000 -0.169 0.000 0.822 251 A HN 0.153 nan 8.150 nan 0.000 0.443 252 R N -0.462 120.112 120.500 0.123 0.000 2.081 252 R HA -0.137 4.210 4.340 0.011 0.000 0.235 252 R C 1.916 178.270 176.300 0.090 0.000 1.131 252 R CA 1.539 57.727 56.100 0.148 0.000 0.960 252 R CB -0.194 30.176 30.300 0.118 0.000 0.856 252 R HN 0.478 nan 8.270 nan 0.000 0.436 253 E N 0.719 120.950 120.200 0.052 0.000 2.160 253 E HA -0.213 4.143 4.350 0.011 0.000 0.195 253 E C 2.055 178.676 176.600 0.035 0.000 0.991 253 E CA 0.972 57.391 56.400 0.031 0.000 0.810 253 E CB -0.167 29.540 29.700 0.011 0.000 0.742 253 E HN 0.443 nan 8.360 nan 0.000 0.466 254 L N 1.061 122.311 121.223 0.046 0.000 2.046 254 L HA -0.174 4.172 4.340 0.011 0.000 0.208 254 L C 2.424 179.340 176.870 0.077 0.000 1.077 254 L CA 1.057 55.928 54.840 0.052 0.000 0.747 254 L CB -0.299 41.792 42.059 0.054 0.000 0.896 254 L HN 0.021 nan 8.230 nan 0.000 0.432 255 E N 0.450 120.718 120.200 0.113 0.000 2.110 255 E HA -0.215 4.141 4.350 0.011 0.000 0.193 255 E C 2.118 178.762 176.600 0.074 0.000 0.988 255 E CA 1.095 57.567 56.400 0.120 0.000 0.804 255 E CB -0.111 29.687 29.700 0.164 0.000 0.745 255 E HN 0.499 nan 8.360 nan 0.000 0.458 256 K N 0.904 121.337 120.400 0.055 0.000 2.032 256 K HA -0.126 4.200 4.320 0.011 0.000 0.209 256 K C 2.357 178.963 176.600 0.010 0.000 1.048 256 K CA 1.683 57.982 56.287 0.021 0.000 0.927 256 K CB -0.301 32.197 32.500 -0.003 0.000 0.712 256 K HN 0.100 nan 8.250 nan 0.000 0.441 257 S N 1.080 116.789 115.700 0.016 0.000 2.442 257 S HA -0.099 4.377 4.470 0.011 0.000 0.236 257 S C 1.342 175.953 174.600 0.018 0.000 1.007 257 S CA 1.137 59.343 58.200 0.009 0.000 0.965 257 S CB -0.144 63.061 63.200 0.009 0.000 0.773 257 S HN 0.211 nan 8.310 nan 0.000 0.504 258 N N 1.126 119.847 118.700 0.034 0.000 2.203 258 N HA 0.105 4.851 4.740 0.011 0.000 0.207 258 N C -0.293 175.242 175.510 0.042 0.000 1.130 258 N CA 0.621 53.695 53.050 0.039 0.000 0.861 258 N CB 0.036 38.554 38.487 0.053 0.000 1.005 258 N HN 0.429 nan 8.380 nan 0.000 0.507 259 D N 0.378 120.802 120.400 0.040 0.000 2.689 259 D HA -0.208 4.438 4.640 0.011 0.000 0.237 259 D C -0.157 176.184 176.300 0.068 0.000 1.148 259 D CA 0.748 54.781 54.000 0.056 0.000 0.656 259 D CB -1.117 39.718 40.800 0.058 0.000 1.050 259 D HN 0.355 nan 8.370 nan 0.000 0.426 260 A N -0.277 122.582 122.820 0.065 0.000 2.594 260 A HA 0.455 4.782 4.320 0.011 0.000 0.292 260 A C 0.327 177.943 177.584 0.052 0.000 1.026 260 A CA -0.139 51.933 52.037 0.058 0.000 0.983 260 A CB 0.785 19.820 19.000 0.059 0.000 1.233 260 A HN 0.172 nan 8.150 nan 0.000 0.519 261 V N 1.335 121.287 119.914 0.063 0.000 2.479 261 V HA 0.100 4.227 4.120 0.011 0.000 0.281 261 V C 0.339 176.445 176.094 0.019 0.000 1.031 261 V CA -0.213 62.116 62.300 0.048 0.000 1.038 261 V CB 0.773 32.642 31.823 0.076 0.000 0.981 261 V HN 0.525 nan 8.190 nan 0.000 0.478 262 L N 8.016 129.220 121.223 -0.032 0.000 2.410 262 L HA 0.365 4.712 4.340 0.011 0.000 0.273 262 L C 0.352 177.200 176.870 -0.037 0.000 1.144 262 L CA 0.606 55.415 54.840 -0.051 0.000 0.863 262 L CB 0.154 42.148 42.059 -0.109 0.000 1.140 262 L HN 0.609 nan 8.230 nan 0.000 0.463 263 R N 2.777 123.260 120.500 -0.028 0.000 2.575 263 R HA 0.530 4.876 4.340 0.011 0.000 0.293 263 R C -0.776 175.495 176.300 -0.048 0.000 0.983 263 R CA -0.464 55.619 56.100 -0.028 0.000 0.887 263 R CB 1.554 31.846 30.300 -0.013 0.000 1.184 263 R HN 0.670 nan 8.270 nan 0.000 0.445 264 T N -0.302 114.213 114.554 -0.065 0.000 3.327 264 T HA 0.331 4.688 4.350 0.011 0.000 0.373 264 T C -2.187 172.415 174.700 -0.163 0.000 1.589 264 T CA -1.885 60.155 62.100 -0.101 0.000 1.497 264 T CB 0.794 69.601 68.868 -0.103 0.000 1.032 264 T HN 0.279 nan 8.240 nan 0.000 0.640 265 P HA 0.354 nan 4.420 nan 0.000 0.276 265 P C -0.598 176.593 177.300 -0.181 0.000 1.252 265 P CA -0.476 62.551 63.100 -0.120 0.000 0.802 265 P CB 0.721 32.401 31.700 -0.034 0.000 1.035 266 H N -0.803 118.278 119.070 0.019 0.000 2.525 266 H HA 0.512 5.074 4.556 0.011 0.000 0.339 266 H C 0.483 175.817 175.328 0.010 0.000 1.109 266 H CA -0.328 55.733 56.048 0.021 0.000 1.352 266 H CB 0.636 30.417 29.762 0.032 0.000 1.461 266 H HN 0.494 nan 8.280 nan 0.000 0.533 267 A N 3.893 126.790 122.820 0.129 0.000 2.287 267 A HA 0.241 4.567 4.320 0.011 0.000 0.273 267 A C -1.329 176.296 177.584 0.068 0.000 1.091 267 A CA -1.430 50.650 52.037 0.072 0.000 0.817 267 A CB 0.070 19.096 19.000 0.044 0.000 1.069 267 A HN 0.611 nan 8.150 nan 0.000 0.492 268 P HA -0.178 nan 4.420 nan 0.000 0.217 268 P C 0.457 177.763 177.300 0.009 0.000 1.148 268 P CA 1.828 64.936 63.100 0.014 0.000 0.828 268 P CB 0.061 31.764 31.700 0.005 0.000 0.783 269 D N -2.412 118.000 120.400 0.020 0.000 2.328 269 D HA 0.102 4.748 4.640 0.011 0.000 0.221 269 D C 1.387 177.708 176.300 0.034 0.000 1.072 269 D CA 0.494 54.505 54.000 0.018 0.000 0.850 269 D CB -0.741 40.069 40.800 0.017 0.000 0.922 269 D HN 0.226 nan 8.370 nan 0.000 0.516 270 G N 0.394 109.227 108.800 0.055 0.000 2.195 270 G HA2 -0.321 3.646 3.960 0.011 0.000 0.246 270 G HA3 -0.321 3.646 3.960 0.011 0.000 0.246 270 G C 0.317 175.314 174.900 0.162 0.000 0.984 270 G CA 0.182 45.335 45.100 0.088 0.000 0.633 270 G HN 0.643 nan 8.290 nan 0.000 0.525 271 K N 1.149 121.617 120.400 0.113 0.000 2.436 271 K HA 0.459 4.785 4.320 0.011 0.000 0.275 271 K C 0.351 177.008 176.600 0.096 0.000 0.999 271 K CA 0.005 56.349 56.287 0.095 0.000 0.980 271 K CB 0.848 33.379 32.500 0.053 0.000 0.919 271 K HN 0.298 nan 8.250 nan 0.000 0.484 272 V N 6.924 126.867 119.914 0.049 0.000 2.364 272 V HA 0.259 4.386 4.120 0.011 0.000 0.272 272 V C 0.288 176.350 176.094 -0.054 0.000 1.036 272 V CA -0.610 61.657 62.300 -0.054 0.000 0.880 272 V CB 0.336 32.117 31.823 -0.070 0.000 0.991 272 V HN 0.652 nan 8.190 nan 0.000 0.460 273 L N 3.313 124.493 121.223 -0.072 0.000 2.569 273 L HA 0.764 5.110 4.340 0.011 0.000 0.247 273 L C 0.398 177.234 176.870 -0.057 0.000 1.135 273 L CA -0.271 54.541 54.840 -0.047 0.000 0.812 273 L CB 1.388 43.426 42.059 -0.035 0.000 1.431 273 L HN 0.652 nan 8.230 nan 0.000 0.499 274 S N -0.665 115.010 115.700 -0.042 0.000 2.537 274 S HA 0.679 5.155 4.470 0.011 0.000 0.270 274 S C -1.584 172.996 174.600 -0.033 0.000 1.142 274 S CA -0.762 57.414 58.200 -0.041 0.000 0.870 274 S CB 1.510 64.689 63.200 -0.036 0.000 1.112 274 S HN 0.710 nan 8.310 nan 0.000 0.466 275 K N 1.738 122.119 120.400 -0.031 0.000 2.617 275 K HA 0.612 4.938 4.320 0.011 0.000 0.293 275 K C -0.463 176.129 176.600 -0.012 0.000 1.034 275 K CA -1.049 55.225 56.287 -0.022 0.000 0.884 275 K CB 0.731 33.214 32.500 -0.028 0.000 1.541 275 K HN 0.382 nan 8.250 nan 0.000 0.409 276 R N 0.042 120.543 120.500 0.002 0.000 2.716 276 R HA 0.191 4.537 4.340 0.011 0.000 0.186 276 R C -0.293 176.036 176.300 0.048 0.000 0.830 276 R CA 0.005 56.117 56.100 0.019 0.000 1.059 276 R CB 0.347 30.656 30.300 0.016 0.000 1.531 276 R HN 0.477 nan 8.270 nan 0.000 0.633 277 K N 1.415 121.841 120.400 0.044 0.000 2.322 277 K HA 0.091 4.417 4.320 0.011 0.000 0.283 277 K C 0.608 177.268 176.600 0.100 0.000 1.042 277 K CA -0.200 56.133 56.287 0.076 0.000 0.958 277 K CB 0.677 33.210 32.500 0.055 0.000 0.984 277 K HN -0.075 nan 8.250 nan 0.000 0.473 278 F N 2.840 122.793 119.950 0.006 0.000 2.120 278 F HA -0.280 4.250 4.527 0.005 0.000 0.300 278 F C 1.472 177.275 175.800 0.004 0.000 1.095 278 F CA 1.563 59.567 58.000 0.006 0.000 1.249 278 F CB 0.217 39.222 39.000 0.008 0.000 0.995 278 F HN 0.499 nan 8.300 nan 0.000 0.480 279 M N 0.410 120.010 119.600 0.000 0.000 2.556 279 M HA 0.034 4.520 4.480 0.011 0.000 0.245 279 M C 0.399 176.650 176.300 -0.082 0.000 1.128 279 M CA 0.349 55.598 55.300 -0.086 0.000 1.069 279 M CB -1.532 31.087 32.600 0.032 0.000 1.469 279 M HN 0.226 nan 8.290 nan 0.000 0.494 280 E N 1.774 121.941 120.200 -0.056 0.000 2.289 280 E HA 0.061 4.417 4.350 0.011 0.000 0.278 280 E C -0.885 175.676 176.600 -0.066 0.000 1.032 280 E CA -0.454 55.921 56.400 -0.042 0.000 0.854 280 E CB 0.850 30.540 29.700 -0.016 0.000 1.046 280 E HN 0.053 nan 8.360 nan 0.000 0.409 281 D N 5.764 126.131 120.400 -0.055 0.000 2.472 281 D HA 0.074 4.720 4.640 0.011 0.000 0.237 281 D C -2.029 174.244 176.300 -0.044 0.000 1.141 281 D CA -0.981 52.987 54.000 -0.054 0.000 0.875 281 D CB 0.631 41.407 40.800 -0.039 0.000 1.192 281 D HN 0.394 nan 8.370 nan 0.000 0.450 282 P HA 0.234 nan 4.420 nan 0.000 0.275 282 P C -0.494 176.790 177.300 -0.028 0.000 1.227 282 P CA -0.134 62.944 63.100 -0.038 0.000 0.781 282 P CB 1.416 33.091 31.700 -0.042 0.000 0.906 283 E N 0.000 120.186 120.200 -0.024 0.000 2.725 283 E HA 0.000 4.356 4.350 0.011 0.000 0.291 283 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 283 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440