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 3i4t_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMLYIIGLG LYDEKDITVR GLEAVKSCDL VFLEHYTAIL QCDVAKLEEF DATA SEQUENCE YGKKVIIGXX XXXXXEADQI LEPAKTKNVA LLVVGDVYGA TTHSDIFVRC DATA SEQUENCE QKMGIEVKVI HNASIMNAIG CSGLQLYRFG QTVSVCFWSE HWRPSSYYPK DATA SEQUENCE IKINRDNNMH TLVLLDIKVK EXXXXXXXXX XXXXEPPRYM TINQCIEQLL DATA SEQUENCE EVEKEQHLGV YDEDTMVVGM ARVACADQKI VYGKMKDLLH YDFGAPMHCL DATA SEQUENCE LIPAPQVDDP ELDQLEYFKY KP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 -1 G C 0.000 174.918 174.900 0.030 0.000 0.946 -1 G CA 0.000 45.114 45.100 0.023 0.000 0.502 0 S N -1.269 114.444 115.700 0.023 0.000 2.600 0 S HA 0.722 5.199 4.470 0.011 0.000 0.265 0 S C -0.136 174.470 174.600 0.011 0.000 1.325 0 S CA 0.357 58.574 58.200 0.027 0.000 1.002 0 S CB 0.646 63.857 63.200 0.019 0.000 0.921 0 S HN 0.960 nan 8.310 nan 0.000 0.554 1 M N 2.906 122.515 119.600 0.015 0.000 2.415 1 M HA 0.408 4.895 4.480 0.011 0.000 0.292 1 M C -2.293 173.990 176.300 -0.028 0.000 1.107 1 M CA -0.340 54.928 55.300 -0.054 0.000 0.927 1 M CB 1.527 34.078 32.600 -0.083 0.000 1.808 1 M HN 0.542 nan 8.290 nan 0.000 0.509 2 L N 4.928 126.086 121.223 -0.108 0.000 2.272 2 L HA 0.624 4.971 4.340 0.011 0.000 0.289 2 L C -1.915 174.859 176.870 -0.160 0.000 1.032 2 L CA 0.070 54.867 54.840 -0.072 0.000 0.810 2 L CB 0.772 42.772 42.059 -0.099 0.000 1.205 2 L HN 0.680 nan 8.230 nan 0.000 0.422 3 Y N 5.861 126.122 120.300 -0.065 0.000 2.341 3 Y HA 0.489 5.047 4.550 0.013 0.000 0.340 3 Y C 0.014 175.844 175.900 -0.118 0.000 0.997 3 Y CA -0.293 57.761 58.100 -0.078 0.000 1.149 3 Y CB 1.042 39.465 38.460 -0.062 0.000 1.171 3 Y HN 0.425 nan 8.280 nan 0.000 0.494 4 I N 6.127 126.668 120.570 -0.050 0.000 2.330 4 I HA 0.378 4.554 4.170 0.011 0.000 0.289 4 I C -0.683 175.364 176.117 -0.117 0.000 1.001 4 I CA -0.430 60.782 61.300 -0.146 0.000 1.193 4 I CB 0.802 38.621 38.000 -0.302 0.000 1.345 4 I HN 0.426 nan 8.210 nan 0.000 0.461 5 I N 5.240 125.753 120.570 -0.096 0.000 2.418 5 I HA 0.393 4.570 4.170 0.011 0.000 0.287 5 I C 0.701 176.776 176.117 -0.069 0.000 1.008 5 I CA -0.498 60.764 61.300 -0.064 0.000 1.104 5 I CB 1.902 39.881 38.000 -0.035 0.000 1.264 5 I HN 0.597 nan 8.210 nan 0.000 0.438 6 G N 5.835 114.605 108.800 -0.050 0.000 2.364 6 G HA2 0.401 4.368 3.960 0.011 0.000 0.267 6 G HA3 0.401 4.368 3.960 0.011 0.000 0.267 6 G C 0.547 175.463 174.900 0.027 0.000 1.233 6 G CA -0.353 44.742 45.100 -0.009 0.000 0.885 6 G HN 0.699 nan 8.290 nan 0.000 0.490 7 L N 2.325 123.572 121.223 0.039 0.000 2.509 7 L HA 0.271 4.618 4.340 0.011 0.000 0.222 7 L C 1.738 178.645 176.870 0.062 0.000 1.123 7 L CA 0.756 55.632 54.840 0.060 0.000 0.856 7 L CB -0.656 41.443 42.059 0.068 0.000 0.985 7 L HN 0.944 nan 8.230 nan 0.000 0.456 8 G N 0.105 108.943 108.800 0.063 0.000 2.615 8 G HA2 -0.256 3.710 3.960 0.011 0.000 0.218 8 G HA3 -0.256 3.710 3.960 0.011 0.000 0.218 8 G C -0.018 174.924 174.900 0.070 0.000 1.339 8 G CA -0.233 44.908 45.100 0.069 0.000 0.884 8 G HN 0.031 nan 8.290 nan 0.000 0.559 9 L N -0.934 120.341 121.223 0.087 0.000 2.781 9 L HA 0.344 4.691 4.340 0.011 0.000 0.245 9 L C 1.717 178.678 176.870 0.153 0.000 1.118 9 L CA 0.521 55.418 54.840 0.095 0.000 0.918 9 L CB 0.272 42.374 42.059 0.072 0.000 1.246 9 L HN 0.604 nan 8.230 nan 0.000 0.526 10 Y N 0.977 121.274 120.300 -0.006 0.000 2.891 10 Y HA 0.225 4.781 4.550 0.010 0.000 0.228 10 Y C 0.201 176.082 175.900 -0.032 0.000 1.000 10 Y CA 0.340 58.430 58.100 -0.018 0.000 1.491 10 Y CB 0.324 38.773 38.460 -0.019 0.000 1.394 10 Y HN 0.217 nan 8.280 nan 0.000 0.477 11 D N -0.950 119.170 120.400 -0.467 0.000 2.798 11 D HA 0.099 4.746 4.640 0.011 0.000 0.308 11 D C 0.789 176.888 176.300 -0.335 0.000 1.187 11 D CA 0.126 53.786 54.000 -0.565 0.000 1.033 11 D CB -0.024 40.195 40.800 -0.970 0.000 1.445 11 D HN 0.214 nan 8.370 nan 0.000 0.550 12 E N 0.439 120.400 120.200 -0.399 0.000 2.267 12 E HA -0.224 4.132 4.350 0.011 0.000 0.197 12 E C 0.679 177.028 176.600 -0.418 0.000 0.998 12 E CA 1.056 57.191 56.400 -0.442 0.000 0.830 12 E CB -0.305 28.935 29.700 -0.767 0.000 0.751 12 E HN 0.491 nan 8.360 nan 0.000 0.491 13 K N 0.335 120.526 120.400 -0.348 0.000 2.487 13 K HA 0.007 4.333 4.320 0.011 0.000 0.192 13 K C 0.569 177.170 176.600 0.002 0.000 1.027 13 K CA 0.497 56.697 56.287 -0.144 0.000 1.054 13 K CB 0.308 32.741 32.500 -0.112 0.000 0.824 13 K HN 0.084 nan 8.250 nan 0.000 0.510 14 D N 0.950 121.347 120.400 -0.005 0.000 2.350 14 D HA 0.042 4.689 4.640 0.011 0.000 0.213 14 D C 0.679 177.026 176.300 0.077 0.000 1.031 14 D CA -0.003 54.029 54.000 0.052 0.000 0.861 14 D CB 0.256 41.091 40.800 0.058 0.000 0.926 14 D HN 0.173 nan 8.370 nan 0.000 0.520 15 I N 1.974 122.605 120.570 0.101 0.000 2.872 15 I HA -0.082 4.095 4.170 0.011 0.000 0.291 15 I C 0.843 177.028 176.117 0.113 0.000 1.216 15 I CA 0.108 61.483 61.300 0.124 0.000 1.424 15 I CB 0.718 38.839 38.000 0.201 0.000 1.351 15 I HN -0.033 nan 8.210 nan 0.000 0.592 16 T N 3.490 118.095 114.554 0.086 0.000 2.868 16 T HA 0.171 4.528 4.350 0.011 0.000 0.292 16 T C 1.268 176.006 174.700 0.063 0.000 1.028 16 T CA -0.758 61.387 62.100 0.075 0.000 1.059 16 T CB 1.487 70.397 68.868 0.069 0.000 0.991 16 T HN 0.433 nan 8.240 nan 0.000 0.531 17 V N 1.680 121.626 119.914 0.053 0.000 2.282 17 V HA -0.198 3.929 4.120 0.011 0.000 0.249 17 V C 2.988 179.085 176.094 0.006 0.000 1.057 17 V CA 2.437 64.755 62.300 0.030 0.000 1.032 17 V CB -1.090 30.750 31.823 0.028 0.000 0.645 17 V HN 0.990 nan 8.190 nan 0.000 0.447 18 R N 0.430 120.940 120.500 0.017 0.000 2.094 18 R HA -0.183 4.164 4.340 0.011 0.000 0.239 18 R C 2.358 178.644 176.300 -0.022 0.000 1.137 18 R CA 2.216 58.321 56.100 0.009 0.000 0.943 18 R CB -0.995 29.330 30.300 0.042 0.000 0.850 18 R HN 0.512 nan 8.270 nan 0.000 0.433 19 G N 1.112 109.907 108.800 -0.009 0.000 2.440 19 G HA2 -0.287 3.680 3.960 0.011 0.000 0.218 19 G HA3 -0.287 3.680 3.960 0.011 0.000 0.218 19 G C 1.306 176.139 174.900 -0.113 0.000 1.154 19 G CA 0.824 45.898 45.100 -0.044 0.000 0.767 19 G HN 0.330 nan 8.290 nan 0.000 0.552 20 L N 0.679 121.858 121.223 -0.074 0.000 2.083 20 L HA 0.031 4.378 4.340 0.011 0.000 0.209 20 L C 2.585 179.353 176.870 -0.170 0.000 1.083 20 L CA 1.892 56.659 54.840 -0.121 0.000 0.752 20 L CB -0.588 41.449 42.059 -0.037 0.000 0.899 20 L HN 0.366 nan 8.230 nan 0.000 0.433 21 E N -0.844 119.277 120.200 -0.132 0.000 2.072 21 E HA -0.169 4.188 4.350 0.011 0.000 0.191 21 E C 2.158 178.629 176.600 -0.215 0.000 0.985 21 E CA 1.010 57.325 56.400 -0.141 0.000 0.801 21 E CB -0.197 29.448 29.700 -0.092 0.000 0.750 21 E HN 0.632 nan 8.360 nan 0.000 0.452 22 A N 0.903 123.554 122.820 -0.282 0.000 1.873 22 A HA -0.128 4.198 4.320 0.011 0.000 0.215 22 A C 2.489 179.799 177.584 -0.456 0.000 1.186 22 A CA 0.984 52.710 52.037 -0.518 0.000 0.616 22 A CB -0.713 17.872 19.000 -0.693 0.000 0.823 22 A HN 0.104 nan 8.150 nan 0.000 0.442 23 V N 0.459 120.152 119.914 -0.368 0.000 2.250 23 V HA -0.352 3.775 4.120 0.011 0.000 0.250 23 V C 2.475 178.396 176.094 -0.288 0.000 1.060 23 V CA 2.576 64.654 62.300 -0.370 0.000 1.030 23 V CB -0.680 30.793 31.823 -0.583 0.000 0.643 23 V HN 0.567 nan 8.190 nan 0.000 0.445 24 K N 0.298 120.547 120.400 -0.252 0.000 2.211 24 K HA -0.104 4.223 4.320 0.011 0.000 0.203 24 K C 2.266 178.778 176.600 -0.147 0.000 1.050 24 K CA 1.518 57.702 56.287 -0.172 0.000 0.945 24 K CB -0.229 32.185 32.500 -0.144 0.000 0.732 24 K HN 0.658 nan 8.250 nan 0.000 0.451 25 S N -0.182 115.408 115.700 -0.183 0.000 2.496 25 S HA 0.003 4.480 4.470 0.011 0.000 0.224 25 S C 1.051 175.572 174.600 -0.131 0.000 0.996 25 S CA -0.285 57.826 58.200 -0.149 0.000 0.927 25 S CB -0.212 62.887 63.200 -0.168 0.000 0.774 25 S HN 0.137 nan 8.310 nan 0.000 0.524 26 C N 2.880 122.082 119.300 -0.164 0.000 2.604 26 C HA 0.358 4.824 4.460 0.011 0.000 0.396 26 C C 1.515 176.470 174.990 -0.057 0.000 1.282 26 C CA -0.556 58.401 59.018 -0.101 0.000 2.292 26 C CB 0.626 28.299 27.740 -0.113 0.000 2.633 26 C HN 0.553 nan 8.230 nan 0.000 0.620 27 D N 0.835 121.225 120.400 -0.016 0.000 2.213 27 D HA 0.085 4.732 4.640 0.011 0.000 0.205 27 D C 0.001 176.288 176.300 -0.023 0.000 0.961 27 D CA 1.189 55.181 54.000 -0.013 0.000 0.853 27 D CB 0.239 41.044 40.800 0.009 0.000 0.967 27 D HN 0.424 nan 8.370 nan 0.000 0.496 28 L N 0.530 121.751 121.223 -0.004 0.000 2.431 28 L HA 0.413 4.759 4.340 0.011 0.000 0.266 28 L C -1.040 175.799 176.870 -0.050 0.000 0.978 28 L CA -0.806 54.001 54.840 -0.054 0.000 0.822 28 L CB 3.324 45.404 42.059 0.035 0.000 1.310 28 L HN -0.362 nan 8.230 nan 0.000 0.409 29 V N 2.567 122.361 119.914 -0.201 0.000 2.443 29 V HA 0.474 4.600 4.120 0.011 0.000 0.293 29 V C -0.750 175.212 176.094 -0.219 0.000 1.021 29 V CA -0.443 61.791 62.300 -0.109 0.000 0.848 29 V CB 1.473 33.245 31.823 -0.086 0.000 0.998 29 V HN 0.394 nan 8.190 nan 0.000 0.424 30 F N 4.292 124.243 119.950 0.002 0.000 2.450 30 F HA 0.657 5.191 4.527 0.012 0.000 0.332 30 F C 0.049 175.862 175.800 0.021 0.000 1.093 30 F CA -0.708 57.301 58.000 0.014 0.000 1.003 30 F CB 1.726 40.728 39.000 0.004 0.000 1.151 30 F HN 0.203 nan 8.300 nan 0.000 0.474 31 L N 2.247 123.596 121.223 0.210 0.000 2.296 31 L HA 0.310 4.657 4.340 0.011 0.000 0.286 31 L C 0.118 177.084 176.870 0.161 0.000 1.023 31 L CA -0.717 54.215 54.840 0.153 0.000 0.812 31 L CB 1.615 43.745 42.059 0.118 0.000 1.223 31 L HN 0.630 nan 8.230 nan 0.000 0.421 32 E N 3.239 123.514 120.200 0.125 0.000 2.480 32 E HA -0.112 4.245 4.350 0.011 0.000 0.258 32 E C 1.095 177.738 176.600 0.071 0.000 0.984 32 E CA -0.218 56.255 56.400 0.122 0.000 0.930 32 E CB 0.570 30.350 29.700 0.135 0.000 0.936 32 E HN 0.644 nan 8.360 nan 0.000 0.466 33 H N 4.626 123.717 119.070 0.036 0.000 2.426 33 H HA -0.231 4.332 4.556 0.011 0.000 0.298 33 H C 0.720 176.049 175.328 0.002 0.000 1.107 33 H CA 1.576 57.607 56.048 -0.029 0.000 1.298 33 H CB -0.491 29.191 29.762 -0.133 0.000 1.377 33 H HN 0.692 nan 8.280 nan 0.000 0.519 34 Y N 2.703 122.630 120.300 -0.622 0.000 2.446 34 Y HA -0.188 4.368 4.550 0.011 0.000 0.287 34 Y C 2.907 178.785 175.900 -0.036 0.000 1.159 34 Y CA 1.847 59.768 58.100 -0.298 0.000 1.297 34 Y CB -0.561 37.743 38.460 -0.260 0.000 0.974 34 Y HN 0.537 nan 8.280 nan 0.000 0.557 35 T N -3.732 110.888 114.554 0.111 0.000 3.072 35 T HA 0.001 4.358 4.350 0.011 0.000 0.266 35 T C 2.108 176.856 174.700 0.080 0.000 1.127 35 T CA 0.601 62.760 62.100 0.098 0.000 1.107 35 T CB -0.431 68.487 68.868 0.084 0.000 0.910 35 T HN 0.300 nan 8.240 nan 0.000 0.513 36 A N 1.282 124.157 122.820 0.092 0.000 2.076 36 A HA 0.060 4.387 4.320 0.011 0.000 0.220 36 A C 2.139 179.761 177.584 0.063 0.000 1.160 36 A CA 1.070 53.154 52.037 0.077 0.000 0.653 36 A CB -0.823 18.237 19.000 0.100 0.000 0.801 36 A HN 0.507 nan 8.150 nan 0.000 0.455 37 I N -0.271 120.351 120.570 0.087 0.000 2.614 37 I HA -0.002 4.174 4.170 0.011 0.000 0.258 37 I C 0.862 176.985 176.117 0.009 0.000 1.189 37 I CA 0.177 61.492 61.300 0.026 0.000 1.462 37 I CB -0.324 37.697 38.000 0.036 0.000 1.092 37 I HN 0.270 nan 8.210 nan 0.000 0.442 38 L N 1.108 122.342 121.223 0.018 0.000 2.506 38 L HA -0.056 4.290 4.340 0.011 0.000 0.281 38 L C 0.735 177.572 176.870 -0.055 0.000 1.228 38 L CA 0.373 55.203 54.840 -0.016 0.000 0.850 38 L CB 0.048 42.086 42.059 -0.034 0.000 1.110 38 L HN 0.204 nan 8.230 nan 0.000 0.496 39 Q N 3.113 122.851 119.800 -0.103 0.000 3.207 39 Q HA 0.195 4.542 4.340 0.011 0.000 0.335 39 Q C -0.639 175.229 176.000 -0.220 0.000 1.374 39 Q CA -0.302 55.430 55.803 -0.119 0.000 1.023 39 Q CB 0.135 28.875 28.738 0.003 0.000 1.576 39 Q HN 0.670 nan 8.270 nan 0.000 0.515 40 C N -2.488 116.709 119.300 -0.171 0.000 3.241 40 C HA 0.668 5.135 4.460 0.011 0.000 0.312 40 C C -1.082 173.836 174.990 -0.119 0.000 1.350 40 C CA -1.127 57.782 59.018 -0.181 0.000 1.415 40 C CB 1.700 29.294 27.740 -0.244 0.000 1.770 40 C HN 0.375 nan 8.230 nan 0.000 0.466 41 D N 0.362 120.695 120.400 -0.112 0.000 2.269 41 D HA 0.521 5.167 4.640 0.011 0.000 0.244 41 D C 1.040 177.288 176.300 -0.087 0.000 0.992 41 D CA -0.665 53.288 54.000 -0.079 0.000 0.894 41 D CB 1.966 42.732 40.800 -0.057 0.000 1.248 41 D HN 0.369 nan 8.370 nan 0.000 0.468 42 V N 1.495 121.372 119.914 -0.062 0.000 2.287 42 V HA -0.291 3.836 4.120 0.011 0.000 0.248 42 V C 2.230 178.284 176.094 -0.068 0.000 1.053 42 V CA 2.477 64.742 62.300 -0.059 0.000 1.027 42 V CB -0.709 31.097 31.823 -0.028 0.000 0.646 42 V HN 0.769 nan 8.190 nan 0.000 0.447 43 A N -0.316 122.472 122.820 -0.053 0.000 1.908 43 A HA -0.276 4.051 4.320 0.011 0.000 0.218 43 A C 2.287 179.836 177.584 -0.057 0.000 1.181 43 A CA 2.215 54.224 52.037 -0.046 0.000 0.627 43 A CB -0.473 18.506 19.000 -0.034 0.000 0.818 43 A HN 0.565 nan 8.150 nan 0.000 0.445 44 K N -0.971 119.385 120.400 -0.072 0.000 2.057 44 K HA -0.078 4.249 4.320 0.011 0.000 0.207 44 K C 1.892 178.426 176.600 -0.110 0.000 1.049 44 K CA 1.260 57.500 56.287 -0.078 0.000 0.931 44 K CB -0.339 32.103 32.500 -0.097 0.000 0.714 44 K HN 0.379 nan 8.250 nan 0.000 0.440 45 L N 1.981 123.093 121.223 -0.185 0.000 2.042 45 L HA -0.203 4.144 4.340 0.011 0.000 0.210 45 L C 1.847 178.501 176.870 -0.359 0.000 1.076 45 L CA 1.830 56.467 54.840 -0.338 0.000 0.749 45 L CB -0.227 41.634 42.059 -0.330 0.000 0.893 45 L HN 0.160 nan 8.230 nan 0.000 0.432 46 E N -0.545 119.555 120.200 -0.167 0.000 2.077 46 E HA -0.266 4.091 4.350 0.011 0.000 0.193 46 E C 1.875 178.466 176.600 -0.015 0.000 0.989 46 E CA 1.433 57.795 56.400 -0.063 0.000 0.800 46 E CB -0.083 29.603 29.700 -0.023 0.000 0.746 46 E HN 0.776 nan 8.360 nan 0.000 0.452 47 E N -0.058 120.132 120.200 -0.015 0.000 2.481 47 E HA -0.111 4.246 4.350 0.011 0.000 0.195 47 E C 1.673 178.295 176.600 0.038 0.000 1.047 47 E CA 0.105 56.510 56.400 0.009 0.000 0.867 47 E CB -0.162 29.540 29.700 0.004 0.000 0.858 47 E HN 0.201 nan 8.360 nan 0.000 0.513 48 F N 0.734 120.602 119.950 -0.137 0.000 2.206 48 F HA -0.062 4.466 4.527 0.001 0.000 0.298 48 F C 1.153 176.960 175.800 0.013 0.000 1.090 48 F CA 1.010 58.938 58.000 -0.121 0.000 1.323 48 F CB 0.118 38.973 39.000 -0.241 0.000 1.028 48 F HN -0.053 nan 8.300 nan 0.000 0.492 49 Y N 0.409 120.706 120.300 -0.005 0.000 2.490 49 Y HA 0.295 4.852 4.550 0.010 0.000 0.285 49 Y C 2.215 178.050 175.900 -0.108 0.000 1.117 49 Y CA -0.030 58.011 58.100 -0.099 0.000 1.262 49 Y CB -0.945 37.509 38.460 -0.010 0.000 1.043 49 Y HN 0.148 nan 8.280 nan 0.000 0.553 50 G N 0.541 109.381 108.800 0.068 0.000 2.179 50 G HA2 -0.295 3.672 3.960 0.011 0.000 0.257 50 G HA3 -0.295 3.672 3.960 0.011 0.000 0.257 50 G C 0.242 175.159 174.900 0.029 0.000 1.010 50 G CA 0.513 45.625 45.100 0.020 0.000 0.736 50 G HN 0.335 nan 8.290 nan 0.000 0.513 51 K N -0.913 119.530 120.400 0.071 0.000 2.512 51 K HA 0.484 4.811 4.320 0.011 0.000 0.263 51 K C -0.459 176.169 176.600 0.047 0.000 0.966 51 K CA -1.183 55.131 56.287 0.045 0.000 0.851 51 K CB 1.327 33.850 32.500 0.038 0.000 1.395 51 K HN -0.064 nan 8.250 nan 0.000 0.440 52 K N 1.369 121.771 120.400 0.004 0.000 2.218 52 K HA 0.353 4.680 4.320 0.011 0.000 0.276 52 K C -0.466 176.118 176.600 -0.027 0.000 1.022 52 K CA -0.450 55.829 56.287 -0.014 0.000 0.946 52 K CB 1.237 33.713 32.500 -0.039 0.000 1.000 52 K HN 0.277 nan 8.250 nan 0.000 0.468 53 V N 4.164 124.064 119.914 -0.023 0.000 2.628 53 V HA 0.459 4.586 4.120 0.011 0.000 0.306 53 V C -0.093 175.941 176.094 -0.101 0.000 1.045 53 V CA -0.914 61.364 62.300 -0.038 0.000 0.905 53 V CB 1.871 33.732 31.823 0.064 0.000 0.997 53 V HN 0.549 nan 8.190 nan 0.000 0.436 54 I N 5.210 125.657 120.570 -0.204 0.000 2.339 54 I HA 0.432 4.609 4.170 0.011 0.000 0.290 54 I C -0.272 175.832 176.117 -0.022 0.000 0.994 54 I CA -0.258 60.924 61.300 -0.196 0.000 1.191 54 I CB 1.554 39.269 38.000 -0.474 0.000 1.343 54 I HN 0.413 nan 8.210 nan 0.000 0.458 55 I N 5.274 125.863 120.570 0.033 0.000 2.441 55 I HA 0.318 4.494 4.170 0.011 0.000 0.287 55 I C 0.975 177.169 176.117 0.128 0.000 1.049 55 I CA 0.300 61.654 61.300 0.091 0.000 1.381 55 I CB 1.092 39.131 38.000 0.064 0.000 1.409 55 I HN 0.657 nan 8.210 nan 0.000 0.523 65 A N 1.081 123.885 122.820 -0.027 0.000 2.302 65 A HA 0.497 4.824 4.320 0.011 0.000 0.295 65 A C 0.170 177.710 177.584 -0.073 0.000 1.235 65 A CA 0.914 52.924 52.037 -0.046 0.000 0.876 65 A CB 0.320 19.287 19.000 -0.053 0.000 1.133 65 A HN 0.481 nan 8.150 nan 0.000 0.533 66 D N 1.666 122.030 120.400 -0.061 0.000 2.349 66 D HA 0.062 4.708 4.640 0.011 0.000 0.214 66 D C 1.542 177.790 176.300 -0.086 0.000 1.063 66 D CA 0.576 54.535 54.000 -0.069 0.000 0.847 66 D CB -0.338 40.439 40.800 -0.039 0.000 0.933 66 D HN 0.877 nan 8.370 nan 0.000 0.513 67 Q N -0.248 119.497 119.800 -0.092 0.000 2.364 67 Q HA 0.017 4.364 4.340 0.011 0.000 0.207 67 Q C 1.759 177.616 176.000 -0.238 0.000 0.970 67 Q CA 1.139 56.905 55.803 -0.062 0.000 0.888 67 Q CB -0.429 28.334 28.738 0.042 0.000 0.951 67 Q HN 0.608 nan 8.270 nan 0.000 0.469 68 I N -0.006 120.271 120.570 -0.487 0.000 2.731 68 I HA -0.085 4.092 4.170 0.011 0.000 0.260 68 I C 1.976 177.892 176.117 -0.334 0.000 1.138 68 I CA 0.503 61.327 61.300 -0.795 0.000 1.461 68 I CB 0.061 37.560 38.000 -0.836 0.000 1.128 68 I HN 0.122 nan 8.210 nan 0.000 0.438 69 L N -0.074 121.024 121.223 -0.208 0.000 2.298 69 L HA 0.064 4.411 4.340 0.011 0.000 0.209 69 L C 2.480 179.311 176.870 -0.065 0.000 1.084 69 L CA 0.448 55.216 54.840 -0.121 0.000 0.816 69 L CB -0.385 41.612 42.059 -0.103 0.000 0.967 69 L HN 0.132 nan 8.230 nan 0.000 0.460 70 E N 0.731 120.899 120.200 -0.052 0.000 2.051 70 E HA -0.163 4.194 4.350 0.011 0.000 0.192 70 E C -0.227 176.374 176.600 0.002 0.000 0.991 70 E CA 1.427 57.816 56.400 -0.019 0.000 0.799 70 E CB -1.362 28.332 29.700 -0.010 0.000 0.748 70 E HN 0.365 nan 8.360 nan 0.000 0.449 71 P HA -0.096 nan 4.420 nan 0.000 0.215 71 P C 1.171 178.493 177.300 0.036 0.000 1.153 71 P CA 1.979 65.108 63.100 0.049 0.000 0.853 71 P CB -0.148 31.617 31.700 0.109 0.000 0.788 72 A N -0.389 122.441 122.820 0.018 0.000 2.076 72 A HA -0.218 4.109 4.320 0.011 0.000 0.220 72 A C 2.164 179.750 177.584 0.003 0.000 1.160 72 A CA 1.564 53.607 52.037 0.010 0.000 0.653 72 A CB -1.167 17.819 19.000 -0.023 0.000 0.801 72 A HN 0.121 nan 8.150 nan 0.000 0.455 73 K N -0.830 119.570 120.400 -0.001 0.000 2.360 73 K HA -0.114 4.213 4.320 0.011 0.000 0.201 73 K C 1.576 178.180 176.600 0.007 0.000 1.046 73 K CA 1.724 58.011 56.287 -0.001 0.000 0.945 73 K CB 0.017 32.515 32.500 -0.002 0.000 0.750 73 K HN 0.741 nan 8.250 nan 0.000 0.464 74 T N -3.993 110.570 114.554 0.015 0.000 3.048 74 T HA 0.228 4.585 4.350 0.011 0.000 0.254 74 T C 0.233 174.949 174.700 0.027 0.000 0.942 74 T CA -0.558 61.553 62.100 0.019 0.000 0.931 74 T CB 0.422 69.301 68.868 0.018 0.000 1.220 74 T HN -0.126 nan 8.240 nan 0.000 0.503 75 K N 1.623 122.045 120.400 0.037 0.000 2.281 75 K HA 0.511 4.837 4.320 0.011 0.000 0.242 75 K C -0.920 175.720 176.600 0.066 0.000 0.971 75 K CA -0.955 55.360 56.287 0.047 0.000 0.834 75 K CB 1.095 33.625 32.500 0.049 0.000 1.181 75 K HN 0.007 nan 8.250 nan 0.000 0.435 76 N N 1.493 120.241 118.700 0.080 0.000 2.427 76 N HA 0.050 4.796 4.740 0.011 0.000 0.269 76 N C -0.879 174.707 175.510 0.127 0.000 1.235 76 N CA 0.208 53.338 53.050 0.132 0.000 0.934 76 N CB 0.614 39.185 38.487 0.139 0.000 1.121 76 N HN 0.145 nan 8.380 nan 0.000 0.480 77 V N 1.199 121.210 119.914 0.163 0.000 2.555 77 V HA 0.662 4.789 4.120 0.011 0.000 0.302 77 V C 0.011 176.220 176.094 0.191 0.000 1.038 77 V CA -0.975 61.428 62.300 0.173 0.000 0.887 77 V CB 1.752 33.670 31.823 0.159 0.000 0.991 77 V HN 0.683 nan 8.190 nan 0.000 0.434 78 A N 4.420 127.342 122.820 0.170 0.000 2.331 78 A HA 0.867 5.194 4.320 0.011 0.000 0.320 78 A C -1.216 176.458 177.584 0.151 0.000 1.138 78 A CA -0.500 51.610 52.037 0.122 0.000 0.790 78 A CB 1.259 20.256 19.000 -0.006 0.000 1.206 78 A HN 0.800 nan 8.150 nan 0.000 0.470 79 L N 3.467 124.731 121.223 0.068 0.000 2.305 79 L HA 0.630 4.977 4.340 0.011 0.000 0.284 79 L C -1.143 175.715 176.870 -0.020 0.000 1.013 79 L CA -0.284 54.577 54.840 0.035 0.000 0.819 79 L CB 1.031 43.047 42.059 -0.072 0.000 1.227 79 L HN 0.607 nan 8.230 nan 0.000 0.417 80 L N 6.466 127.700 121.223 0.018 0.000 2.282 80 L HA 0.719 5.066 4.340 0.011 0.000 0.288 80 L C -0.420 176.441 176.870 -0.016 0.000 1.033 80 L CA -1.000 53.840 54.840 0.001 0.000 0.807 80 L CB 1.633 43.725 42.059 0.055 0.000 1.209 80 L HN 0.541 nan 8.230 nan 0.000 0.423 81 V N 1.182 121.058 119.914 -0.063 0.000 2.823 81 V HA 0.549 4.676 4.120 0.011 0.000 0.312 81 V C 0.013 176.117 176.094 0.017 0.000 1.072 81 V CA -0.878 61.386 62.300 -0.061 0.000 0.937 81 V CB 1.960 33.589 31.823 -0.324 0.000 1.013 81 V HN 0.374 nan 8.190 nan 0.000 0.430 82 V N 5.188 125.145 119.914 0.072 0.000 2.585 82 V HA 0.570 4.697 4.120 0.011 0.000 0.296 82 V C 1.548 177.689 176.094 0.078 0.000 1.035 82 V CA 1.737 64.082 62.300 0.076 0.000 1.084 82 V CB -0.226 31.650 31.823 0.089 0.000 0.953 82 V HN 1.973 nan 8.190 nan 0.000 0.483 83 G N 4.898 113.738 108.800 0.068 0.000 2.552 83 G HA2 -0.230 3.737 3.960 0.011 0.000 0.267 83 G HA3 -0.230 3.737 3.960 0.011 0.000 0.267 83 G C -0.397 174.550 174.900 0.078 0.000 1.174 83 G CA 0.445 45.587 45.100 0.071 0.000 0.955 83 G HN 0.936 nan 8.290 nan 0.000 0.546 84 D N -1.020 119.440 120.400 0.100 0.000 2.457 84 D HA 0.646 5.293 4.640 0.011 0.000 0.240 84 D C 1.550 177.926 176.300 0.128 0.000 1.041 84 D CA 0.148 54.218 54.000 0.116 0.000 0.861 84 D CB 1.965 42.864 40.800 0.165 0.000 1.394 84 D HN 0.534 nan 8.370 nan 0.000 0.473 85 V N 2.753 122.682 119.914 0.025 0.000 2.255 85 V HA -0.281 3.846 4.120 0.011 0.000 0.247 85 V C 1.521 177.700 176.094 0.141 0.000 1.051 85 V CA 1.716 63.999 62.300 -0.029 0.000 1.018 85 V CB -0.890 30.725 31.823 -0.346 0.000 0.641 85 V HN 0.645 nan 8.190 nan 0.000 0.445 86 Y N 1.228 121.680 120.300 0.253 0.000 2.314 86 Y HA 0.181 4.738 4.550 0.011 0.000 0.294 86 Y C 2.612 178.586 175.900 0.122 0.000 1.119 86 Y CA 0.680 58.890 58.100 0.184 0.000 1.179 86 Y CB -1.356 37.189 38.460 0.143 0.000 1.025 86 Y HN 0.220 nan 8.280 nan 0.000 0.541 87 G N 0.165 109.127 108.800 0.269 0.000 2.505 87 G HA2 -0.320 3.647 3.960 0.011 0.000 0.220 87 G HA3 -0.320 3.647 3.960 0.011 0.000 0.220 87 G C 1.892 176.845 174.900 0.088 0.000 1.145 87 G CA 1.359 46.549 45.100 0.151 0.000 0.761 87 G HN 0.475 nan 8.290 nan 0.000 0.571 88 A N -0.784 122.090 122.820 0.090 0.000 1.897 88 A HA 0.346 4.672 4.320 0.011 0.000 0.215 88 A C 2.314 179.829 177.584 -0.115 0.000 1.181 88 A CA 2.994 55.011 52.037 -0.033 0.000 0.620 88 A CB -0.981 18.002 19.000 -0.028 0.000 0.821 88 A HN 1.744 nan 8.150 nan 0.000 0.443 89 T N -2.468 112.057 114.554 -0.049 0.000 7.578 89 T HA -0.283 4.074 4.350 0.011 0.000 0.299 89 T C 1.420 176.049 174.700 -0.118 0.000 2.097 89 T CA 2.446 64.540 62.100 -0.009 0.000 3.248 89 T CB -2.790 66.092 68.868 0.024 0.000 2.014 89 T HN 0.543 nan 8.240 nan 0.000 1.198 90 T N 0.238 114.564 114.554 -0.381 0.000 2.915 90 T HA 0.048 4.405 4.350 0.011 0.000 0.269 90 T C 1.307 175.863 174.700 -0.239 0.000 1.071 90 T CA 1.654 63.537 62.100 -0.362 0.000 1.132 90 T CB -0.281 68.284 68.868 -0.504 0.000 0.878 90 T HN 0.952 nan 8.240 nan 0.000 0.479 91 H N 0.503 119.618 119.070 0.076 0.000 2.592 91 H HA 0.368 4.931 4.556 0.012 0.000 0.291 91 H C 1.880 177.323 175.328 0.192 0.000 1.052 91 H CA -0.261 55.824 56.048 0.062 0.000 1.175 91 H CB -0.033 29.718 29.762 -0.019 0.000 1.378 91 H HN 0.145 nan 8.280 nan 0.000 0.576 92 S N 0.177 116.046 115.700 0.282 0.000 2.406 92 S HA -0.177 4.299 4.470 0.011 0.000 0.228 92 S C 2.302 177.075 174.600 0.288 0.000 1.020 92 S CA 1.271 59.688 58.200 0.361 0.000 0.965 92 S CB -0.241 63.077 63.200 0.197 0.000 0.798 92 S HN 0.856 nan 8.310 nan 0.000 0.488 93 D N 1.654 122.152 120.400 0.163 0.000 2.224 93 D HA 0.011 4.658 4.640 0.011 0.000 0.205 93 D C 1.795 178.137 176.300 0.071 0.000 0.965 93 D CA 1.089 55.152 54.000 0.105 0.000 0.852 93 D CB -0.490 40.352 40.800 0.070 0.000 0.947 93 D HN 0.281 nan 8.370 nan 0.000 0.494 94 I N 0.127 120.710 120.570 0.022 0.000 2.142 94 I HA -0.116 4.061 4.170 0.011 0.000 0.240 94 I C 2.399 178.443 176.117 -0.122 0.000 1.078 94 I CA 1.017 62.247 61.300 -0.116 0.000 1.343 94 I CB -1.633 36.202 38.000 -0.276 0.000 1.046 94 I HN 0.170 nan 8.210 nan 0.000 0.405 95 F N 1.276 121.242 119.950 0.025 0.000 2.091 95 F HA -0.193 4.340 4.527 0.011 0.000 0.299 95 F C 2.721 178.534 175.800 0.021 0.000 1.103 95 F CA 1.452 59.468 58.000 0.026 0.000 1.228 95 F CB -1.346 37.690 39.000 0.060 0.000 0.984 95 F HN -0.172 nan 8.300 nan 0.000 0.477 96 V N 0.046 120.089 119.914 0.215 0.000 2.295 96 V HA -0.298 3.829 4.120 0.011 0.000 0.246 96 V C 2.442 178.576 176.094 0.067 0.000 1.049 96 V CA 1.951 64.323 62.300 0.121 0.000 1.024 96 V CB -0.603 31.280 31.823 0.099 0.000 0.648 96 V HN 0.255 nan 8.190 nan 0.000 0.447 97 R N -1.055 119.469 120.500 0.040 0.000 2.105 97 R HA -0.186 4.161 4.340 0.011 0.000 0.239 97 R C 2.345 178.643 176.300 -0.003 0.000 1.135 97 R CA 1.806 57.911 56.100 0.007 0.000 0.967 97 R CB -0.723 29.567 30.300 -0.015 0.000 0.861 97 R HN 0.492 nan 8.270 nan 0.000 0.442 98 C N 0.411 119.707 119.300 -0.007 0.000 2.453 98 C HA -0.096 4.371 4.460 0.011 0.000 0.277 98 C C 2.576 177.575 174.990 0.015 0.000 1.262 98 C CA 0.651 59.662 59.018 -0.012 0.000 1.718 98 C CB -0.742 26.980 27.740 -0.029 0.000 2.031 98 C HN 0.525 nan 8.230 nan 0.000 0.480 99 Q N 0.700 120.527 119.800 0.045 0.000 2.061 99 Q HA -0.219 4.128 4.340 0.011 0.000 0.204 99 Q C 2.208 178.224 176.000 0.026 0.000 0.984 99 Q CA 1.656 57.486 55.803 0.044 0.000 0.846 99 Q CB -0.171 28.604 28.738 0.061 0.000 0.902 99 Q HN 0.639 nan 8.270 nan 0.000 0.421 100 K N -0.218 120.196 120.400 0.023 0.000 2.211 100 K HA -0.123 4.203 4.320 0.011 0.000 0.204 100 K C 1.491 178.095 176.600 0.007 0.000 1.047 100 K CA 1.160 57.456 56.287 0.015 0.000 0.935 100 K CB 0.020 32.528 32.500 0.013 0.000 0.728 100 K HN 0.277 nan 8.250 nan 0.000 0.452 101 M N -1.148 118.454 119.600 0.003 0.000 2.313 101 M HA 0.172 4.659 4.480 0.011 0.000 0.273 101 M C 0.511 176.809 176.300 -0.003 0.000 1.049 101 M CA 0.108 55.406 55.300 -0.003 0.000 1.004 101 M CB 1.538 34.131 32.600 -0.012 0.000 1.461 101 M HN 0.262 nan 8.290 nan 0.000 0.514 102 G N 2.176 110.977 108.800 0.002 0.000 2.160 102 G HA2 -0.232 3.735 3.960 0.011 0.000 0.244 102 G HA3 -0.232 3.735 3.960 0.011 0.000 0.244 102 G C -0.134 174.764 174.900 -0.003 0.000 1.022 102 G CA -0.199 44.902 45.100 0.002 0.000 0.741 102 G HN 0.479 nan 8.290 nan 0.000 0.508 103 I N 0.564 121.129 120.570 -0.008 0.000 2.331 103 I HA 0.287 4.464 4.170 0.011 0.000 0.292 103 I C 0.810 176.915 176.117 -0.021 0.000 0.998 103 I CA -0.624 60.664 61.300 -0.020 0.000 1.267 103 I CB 1.362 39.342 38.000 -0.034 0.000 1.386 103 I HN 0.147 nan 8.210 nan 0.000 0.476 104 E N 4.915 125.096 120.200 -0.031 0.000 2.384 104 E HA 0.254 4.610 4.350 0.011 0.000 0.266 104 E C -1.171 175.382 176.600 -0.078 0.000 1.012 104 E CA -0.216 56.159 56.400 -0.042 0.000 0.901 104 E CB 1.101 30.769 29.700 -0.052 0.000 0.967 104 E HN 0.316 nan 8.360 nan 0.000 0.435 105 V N 4.201 124.080 119.914 -0.057 0.000 2.555 105 V HA 0.310 4.437 4.120 0.011 0.000 0.302 105 V C -0.443 175.583 176.094 -0.113 0.000 1.038 105 V CA -0.740 61.508 62.300 -0.086 0.000 0.887 105 V CB 1.791 33.625 31.823 0.019 0.000 0.991 105 V HN 0.521 nan 8.190 nan 0.000 0.434 106 K N 3.792 124.042 120.400 -0.249 0.000 2.450 106 K HA 0.610 4.937 4.320 0.011 0.000 0.257 106 K C -1.316 175.202 176.600 -0.137 0.000 0.953 106 K CA -0.375 55.767 56.287 -0.242 0.000 0.844 106 K CB 1.682 33.862 32.500 -0.533 0.000 1.103 106 K HN 0.402 nan 8.250 nan 0.000 0.429 107 V N 6.206 126.089 119.914 -0.052 0.000 2.465 107 V HA 0.456 4.583 4.120 0.011 0.000 0.279 107 V C 0.128 176.120 176.094 -0.170 0.000 1.045 107 V CA -0.594 61.626 62.300 -0.134 0.000 0.938 107 V CB 0.986 32.714 31.823 -0.159 0.000 0.986 107 V HN 0.679 nan 8.190 nan 0.000 0.467 108 I N 4.642 125.115 120.570 -0.161 0.000 2.362 108 I HA 0.401 4.578 4.170 0.011 0.000 0.289 108 I C -0.167 175.865 176.117 -0.142 0.000 0.994 108 I CA -0.454 60.796 61.300 -0.083 0.000 1.158 108 I CB 1.140 39.159 38.000 0.032 0.000 1.315 108 I HN 0.654 nan 8.210 nan 0.000 0.451 109 H N 4.737 123.855 119.070 0.079 0.000 2.505 109 H HA 0.469 5.031 4.556 0.011 0.000 0.351 109 H C -0.067 175.302 175.328 0.069 0.000 1.151 109 H CA -0.078 56.021 56.048 0.085 0.000 1.339 109 H CB 0.884 30.715 29.762 0.114 0.000 1.483 109 H HN 0.480 nan 8.280 nan 0.000 0.558 110 N N -0.651 118.165 118.700 0.193 0.000 3.344 110 N HA 0.445 5.192 4.740 0.011 0.000 0.296 110 N C -1.212 174.366 175.510 0.114 0.000 1.571 110 N CA -0.414 52.713 53.050 0.127 0.000 0.844 110 N CB 1.232 39.773 38.487 0.090 0.000 1.718 110 N HN 0.656 nan 8.380 nan 0.000 0.589 111 A N 0.194 123.065 122.820 0.085 0.000 2.466 111 A HA 0.451 4.777 4.320 0.011 0.000 0.238 111 A C 0.174 177.797 177.584 0.065 0.000 1.074 111 A CA 0.325 52.402 52.037 0.066 0.000 0.774 111 A CB -0.101 18.930 19.000 0.052 0.000 1.015 111 A HN 0.496 nan 8.150 nan 0.000 0.498 112 S N 0.545 116.273 115.700 0.047 0.000 2.549 112 S HA 0.435 4.912 4.470 0.011 0.000 0.280 112 S C 0.662 175.264 174.600 0.003 0.000 1.109 112 S CA -0.415 57.809 58.200 0.039 0.000 0.905 112 S CB 1.016 64.249 63.200 0.054 0.000 1.081 112 S HN 0.948 nan 8.310 nan 0.000 0.477 113 I N 3.793 124.359 120.570 -0.007 0.000 2.335 113 I HA -0.087 4.090 4.170 0.011 0.000 0.251 113 I C 2.133 178.202 176.117 -0.080 0.000 1.129 113 I CA 1.692 62.969 61.300 -0.039 0.000 1.402 113 I CB -0.214 37.766 38.000 -0.034 0.000 1.069 113 I HN 0.879 nan 8.210 nan 0.000 0.424 114 M N 0.496 120.053 119.600 -0.071 0.000 2.159 114 M HA -0.217 4.270 4.480 0.011 0.000 0.263 114 M C 1.859 178.071 176.300 -0.147 0.000 1.063 114 M CA 1.968 57.197 55.300 -0.117 0.000 1.110 114 M CB -0.413 32.149 32.600 -0.063 0.000 1.374 114 M HN 0.473 nan 8.290 nan 0.000 0.411 115 N N 0.011 118.662 118.700 -0.082 0.000 2.336 115 N HA -0.002 4.745 4.740 0.011 0.000 0.177 115 N C 1.684 177.141 175.510 -0.089 0.000 1.018 115 N CA 1.285 54.289 53.050 -0.077 0.000 0.878 115 N CB -0.654 37.818 38.487 -0.025 0.000 0.997 115 N HN 0.299 nan 8.380 nan 0.000 0.433 116 A N 2.509 125.286 122.820 -0.072 0.000 1.978 116 A HA -0.087 4.239 4.320 0.011 0.000 0.220 116 A C 2.292 179.820 177.584 -0.094 0.000 1.170 116 A CA 1.308 53.305 52.037 -0.066 0.000 0.636 116 A CB -1.022 17.950 19.000 -0.046 0.000 0.810 116 A HN 0.519 nan 8.150 nan 0.000 0.448 117 I N -2.277 118.211 120.570 -0.136 0.000 3.010 117 I HA 0.013 4.189 4.170 0.011 0.000 0.271 117 I C 1.865 177.904 176.117 -0.130 0.000 1.293 117 I CA 0.851 62.058 61.300 -0.156 0.000 1.452 117 I CB -0.890 36.976 38.000 -0.223 0.000 1.082 117 I HN 0.104 nan 8.210 nan 0.000 0.484 118 G N 1.800 110.532 108.800 -0.114 0.000 2.501 118 G HA2 -0.286 3.681 3.960 0.011 0.000 0.220 118 G HA3 -0.286 3.681 3.960 0.011 0.000 0.220 118 G C 1.618 176.499 174.900 -0.032 0.000 1.114 118 G CA 0.846 45.910 45.100 -0.060 0.000 0.757 118 G HN 0.796 nan 8.290 nan 0.000 0.559 119 C N 0.985 120.254 119.300 -0.050 0.000 2.466 119 C HA 0.131 4.598 4.460 0.011 0.000 0.283 119 C C 3.102 178.089 174.990 -0.006 0.000 1.472 119 C CA 0.511 59.511 59.018 -0.030 0.000 1.765 119 C CB -1.181 26.521 27.740 -0.062 0.000 1.724 119 C HN 0.436 nan 8.230 nan 0.000 0.560 120 S N 0.563 116.238 115.700 -0.041 0.000 2.423 120 S HA 0.292 4.769 4.470 0.011 0.000 0.231 120 S C 1.838 176.529 174.600 0.151 0.000 1.014 120 S CA 1.571 59.762 58.200 -0.015 0.000 0.965 120 S CB -0.814 62.358 63.200 -0.047 0.000 0.785 120 S HN 1.715 nan 8.310 nan 0.000 0.495 121 G N 0.552 109.406 108.800 0.090 0.000 2.213 121 G HA2 -0.188 3.779 3.960 0.011 0.000 0.226 121 G HA3 -0.188 3.779 3.960 0.011 0.000 0.226 121 G C -0.044 174.867 174.900 0.019 0.000 0.992 121 G CA -0.022 45.115 45.100 0.062 0.000 0.632 121 G HN 0.506 nan 8.290 nan 0.000 0.511 122 L N 1.262 122.496 121.223 0.018 0.000 2.426 122 L HA 0.374 4.720 4.340 0.011 0.000 0.271 122 L C 0.975 177.945 176.870 0.167 0.000 1.169 122 L CA -0.327 54.528 54.840 0.026 0.000 0.836 122 L CB 0.807 42.820 42.059 -0.076 0.000 1.112 122 L HN 0.228 nan 8.230 nan 0.000 0.465 123 Q N 2.788 122.703 119.800 0.191 0.000 2.296 123 Q HA 0.110 4.456 4.340 0.011 0.000 0.263 123 Q C 0.916 177.089 176.000 0.289 0.000 1.026 123 Q CA -0.122 55.762 55.803 0.135 0.000 0.912 123 Q CB 0.990 29.770 28.738 0.071 0.000 1.198 123 Q HN 0.586 nan 8.270 nan 0.000 0.407 124 L N 2.411 123.736 121.223 0.171 0.000 2.187 124 L HA -0.230 4.117 4.340 0.011 0.000 0.213 124 L C 1.273 178.375 176.870 0.385 0.000 1.100 124 L CA 0.919 55.920 54.840 0.270 0.000 0.765 124 L CB -0.391 41.688 42.059 0.032 0.000 0.904 124 L HN 0.758 nan 8.230 nan 0.000 0.437 125 Y N 0.153 120.553 120.300 0.167 0.000 2.352 125 Y HA -0.104 4.453 4.550 0.011 0.000 0.292 125 Y C 2.447 178.396 175.900 0.081 0.000 1.136 125 Y CA 0.494 58.655 58.100 0.101 0.000 1.227 125 Y CB -0.668 37.824 38.460 0.054 0.000 0.991 125 Y HN 0.148 nan 8.280 nan 0.000 0.545 126 R N -0.945 119.686 120.500 0.219 0.000 2.313 126 R HA 0.031 4.378 4.340 0.011 0.000 0.199 126 R C -0.376 175.832 176.300 -0.154 0.000 0.958 126 R CA -0.096 55.969 56.100 -0.058 0.000 1.047 126 R CB -0.317 29.802 30.300 -0.302 0.000 0.955 126 R HN 0.071 nan 8.270 nan 0.000 0.481 127 F N 0.837 120.819 119.950 0.053 0.000 2.467 127 F HA 0.154 4.689 4.527 0.012 0.000 0.362 127 F C 1.605 177.424 175.800 0.032 0.000 1.090 127 F CA -0.007 58.035 58.000 0.070 0.000 1.202 127 F CB 0.733 39.792 39.000 0.097 0.000 1.113 127 F HN -0.011 nan 8.300 nan 0.000 0.541 128 G N 2.783 111.648 108.800 0.108 0.000 2.546 128 G HA2 0.237 4.204 3.960 0.011 0.000 0.239 128 G HA3 0.237 4.204 3.960 0.011 0.000 0.239 128 G C -0.645 174.328 174.900 0.122 0.000 1.476 128 G CA -0.679 44.466 45.100 0.075 0.000 1.064 128 G HN 0.667 nan 8.290 nan 0.000 0.561 129 Q N -0.704 119.146 119.800 0.083 0.000 2.373 129 Q HA 0.325 4.672 4.340 0.011 0.000 0.255 129 Q C -0.751 175.311 176.000 0.104 0.000 0.980 129 Q CA -0.096 55.757 55.803 0.084 0.000 0.882 129 Q CB 0.493 29.266 28.738 0.058 0.000 1.249 129 Q HN 0.228 nan 8.270 nan 0.000 0.438 130 T N 2.510 117.119 114.554 0.092 0.000 2.897 130 T HA 0.425 4.782 4.350 0.011 0.000 0.294 130 T C -0.040 174.702 174.700 0.070 0.000 1.004 130 T CA -0.550 61.599 62.100 0.082 0.000 1.106 130 T CB 1.033 69.932 68.868 0.052 0.000 0.949 130 T HN 0.572 nan 8.240 nan 0.000 0.520 131 V N 0.099 120.050 119.914 0.062 0.000 3.001 131 V HA 0.891 5.018 4.120 0.011 0.000 0.314 131 V C -0.421 175.679 176.094 0.012 0.000 1.099 131 V CA -0.834 61.508 62.300 0.069 0.000 0.989 131 V CB 2.355 34.249 31.823 0.118 0.000 1.040 131 V HN 0.761 nan 8.190 nan 0.000 0.434 132 S N 1.694 117.413 115.700 0.031 0.000 2.519 132 S HA 0.724 5.201 4.470 0.011 0.000 0.309 132 S C -0.554 174.005 174.600 -0.068 0.000 1.100 132 S CA -0.515 57.671 58.200 -0.024 0.000 1.059 132 S CB 1.631 64.845 63.200 0.023 0.000 1.008 132 S HN 0.802 nan 8.310 nan 0.000 0.478 133 V N 2.933 122.710 119.914 -0.228 0.000 2.439 133 V HA 0.380 4.507 4.120 0.011 0.000 0.282 133 V C 0.088 176.079 176.094 -0.173 0.000 1.039 133 V CA -0.597 61.510 62.300 -0.323 0.000 0.913 133 V CB 0.931 32.420 31.823 -0.555 0.000 0.983 133 V HN 0.988 nan 8.190 nan 0.000 0.460 134 C N 4.224 123.515 119.300 -0.014 0.000 2.399 134 C HA 0.584 5.051 4.460 0.011 0.000 0.348 134 C C 0.094 175.103 174.990 0.033 0.000 1.183 134 C CA -0.931 58.128 59.018 0.068 0.000 2.023 134 C CB 1.056 28.974 27.740 0.297 0.000 2.361 134 C HN 0.672 nan 8.230 nan 0.000 0.521 135 F N 1.898 121.952 119.950 0.173 0.000 2.543 135 F HA 0.184 4.718 4.527 0.011 0.000 0.375 135 F C 0.460 176.495 175.800 0.392 0.000 1.075 135 F CA 0.170 58.278 58.000 0.181 0.000 1.225 135 F CB 0.223 39.310 39.000 0.144 0.000 1.099 135 F HN 0.520 nan 8.300 nan 0.000 0.561 136 W N 2.338 123.821 121.300 0.305 0.000 2.202 136 W HA 0.406 5.073 4.660 0.012 0.000 0.332 136 W C 0.162 176.819 176.519 0.230 0.000 1.263 136 W CA -1.014 56.458 57.345 0.212 0.000 1.223 136 W CB 1.100 30.631 29.460 0.118 0.000 1.128 136 W HN 0.242 nan 8.180 nan 0.000 0.573 137 S N 3.093 119.042 115.700 0.415 0.000 2.609 137 S HA 0.315 4.792 4.470 0.011 0.000 0.250 137 S C 0.133 174.831 174.600 0.164 0.000 1.112 137 S CA -0.388 57.973 58.200 0.269 0.000 1.102 137 S CB -0.078 63.285 63.200 0.272 0.000 1.124 137 S HN 0.516 nan 8.310 nan 0.000 0.460 138 E N 2.827 123.067 120.200 0.067 0.000 3.171 138 E HA -0.310 4.046 4.350 0.011 0.000 0.412 138 E C 0.408 176.978 176.600 -0.050 0.000 1.516 138 E CA 2.424 58.772 56.400 -0.087 0.000 1.196 138 E CB -1.267 28.285 29.700 -0.247 0.000 1.522 138 E HN 0.959 nan 8.360 nan 0.000 0.487 139 H N -0.774 118.332 119.070 0.060 0.000 2.562 139 H HA 0.134 4.697 4.556 0.011 0.000 0.267 139 H C 0.643 175.981 175.328 0.017 0.000 0.959 139 H CA 0.053 56.108 56.048 0.012 0.000 1.204 139 H CB 0.236 30.018 29.762 0.033 0.000 1.430 139 H HN 0.287 nan 8.280 nan 0.000 0.545 140 W N 3.522 124.804 121.300 -0.030 0.000 2.581 140 W HA 0.146 4.812 4.660 0.011 0.000 0.359 140 W C -0.727 175.619 176.519 -0.287 0.000 1.167 140 W CA -0.232 57.057 57.345 -0.092 0.000 1.517 140 W CB 0.074 29.529 29.460 -0.009 0.000 1.519 140 W HN 0.100 nan 8.180 nan 0.000 0.431 141 R N 6.572 126.531 120.500 -0.903 0.000 2.835 141 R HA 0.208 4.555 4.340 0.011 0.000 0.290 141 R C -2.355 173.150 176.300 -1.325 0.000 1.410 141 R CA -1.474 53.544 56.100 -1.804 0.000 1.590 141 R CB 0.682 29.819 30.300 -1.940 0.000 1.288 141 R HN 0.203 nan 8.270 nan 0.000 0.637 142 P HA 0.042 nan 4.420 nan 0.000 0.271 142 P C 0.097 177.358 177.300 -0.065 0.000 1.218 142 P CA -0.011 62.724 63.100 -0.608 0.000 0.780 142 P CB 1.308 32.575 31.700 -0.721 0.000 0.901 143 S N -0.924 114.646 115.700 -0.216 0.000 2.941 143 S HA 0.144 4.621 4.470 0.011 0.000 0.248 143 S C 1.199 175.465 174.600 -0.556 0.000 0.962 143 S CA -0.359 57.558 58.200 -0.472 0.000 1.092 143 S CB -0.555 62.460 63.200 -0.308 0.000 1.113 143 S HN 0.253 nan 8.310 nan 0.000 0.512 144 S N 1.635 117.167 115.700 -0.280 0.000 2.400 144 S HA -0.115 4.361 4.470 0.011 0.000 0.232 144 S C 1.555 176.122 174.600 -0.056 0.000 1.025 144 S CA 1.874 60.007 58.200 -0.112 0.000 0.993 144 S CB -0.584 62.618 63.200 0.004 0.000 0.808 144 S HN 0.930 nan 8.310 nan 0.000 0.478 145 Y N -0.578 119.789 120.300 0.111 0.000 2.333 145 Y HA -0.096 4.461 4.550 0.012 0.000 0.290 145 Y C 2.032 178.016 175.900 0.140 0.000 1.144 145 Y CA 0.864 59.028 58.100 0.106 0.000 1.228 145 Y CB -1.117 37.399 38.460 0.093 0.000 0.985 145 Y HN 0.301 nan 8.280 nan 0.000 0.542 146 Y N 3.196 123.353 120.300 -0.239 0.000 2.114 146 Y HA -0.078 4.478 4.550 0.011 0.000 0.284 146 Y C -0.420 175.489 175.900 0.015 0.000 1.143 146 Y CA 1.679 59.756 58.100 -0.039 0.000 1.135 146 Y CB -1.504 36.836 38.460 -0.199 0.000 0.980 146 Y HN 0.078 nan 8.280 nan 0.000 0.499 147 P HA -0.179 nan 4.420 nan 0.000 0.218 147 P C 0.798 178.057 177.300 -0.068 0.000 1.148 147 P CA 2.056 65.105 63.100 -0.085 0.000 0.822 147 P CB -0.084 31.613 31.700 -0.006 0.000 0.784 148 K N -0.386 120.014 120.400 -0.000 0.000 2.148 148 K HA -0.030 4.296 4.320 0.011 0.000 0.204 148 K C 2.295 178.907 176.600 0.020 0.000 1.050 148 K CA 1.013 57.314 56.287 0.024 0.000 0.942 148 K CB -0.457 32.085 32.500 0.069 0.000 0.724 148 K HN 0.192 nan 8.250 nan 0.000 0.446 149 I N 1.324 121.913 120.570 0.031 0.000 2.315 149 I HA -0.258 3.918 4.170 0.011 0.000 0.248 149 I C 2.559 178.648 176.117 -0.046 0.000 1.117 149 I CA 1.062 62.382 61.300 0.034 0.000 1.404 149 I CB -0.218 37.861 38.000 0.132 0.000 1.071 149 I HN 0.148 nan 8.210 nan 0.000 0.419 150 K N 1.596 121.901 120.400 -0.158 0.000 2.032 150 K HA -0.201 4.126 4.320 0.011 0.000 0.209 150 K C 2.163 178.709 176.600 -0.091 0.000 1.048 150 K CA 1.692 57.873 56.287 -0.178 0.000 0.927 150 K CB -0.130 32.214 32.500 -0.260 0.000 0.712 150 K HN 0.241 nan 8.250 nan 0.000 0.441 151 I N 1.495 122.025 120.570 -0.066 0.000 2.226 151 I HA -0.320 3.857 4.170 0.011 0.000 0.245 151 I C 1.938 178.037 176.117 -0.031 0.000 1.100 151 I CA 1.135 62.411 61.300 -0.040 0.000 1.374 151 I CB -0.375 37.611 38.000 -0.025 0.000 1.057 151 I HN 0.235 nan 8.210 nan 0.000 0.413 152 N N 0.735 119.422 118.700 -0.022 0.000 2.120 152 N HA -0.153 4.594 4.740 0.011 0.000 0.188 152 N C 1.947 177.435 175.510 -0.037 0.000 1.024 152 N CA 1.350 54.385 53.050 -0.024 0.000 0.852 152 N CB -0.246 38.238 38.487 -0.004 0.000 1.003 152 N HN 0.305 nan 8.380 nan 0.000 0.424 153 R N 0.255 120.739 120.500 -0.027 0.000 2.062 153 R HA -0.003 4.343 4.340 0.011 0.000 0.226 153 R C 1.245 177.528 176.300 -0.028 0.000 1.125 153 R CA 1.001 57.088 56.100 -0.020 0.000 0.966 153 R CB -0.103 30.198 30.300 0.002 0.000 0.861 153 R HN 0.155 nan 8.270 nan 0.000 0.433 154 D N 0.515 120.893 120.400 -0.036 0.000 2.190 154 D HA -0.151 4.495 4.640 0.011 0.000 0.200 154 D C 0.808 177.089 176.300 -0.031 0.000 0.992 154 D CA 1.196 55.176 54.000 -0.033 0.000 0.854 154 D CB -0.185 40.593 40.800 -0.037 0.000 0.936 154 D HN 0.200 nan 8.370 nan 0.000 0.462 155 N N 0.254 118.933 118.700 -0.036 0.000 2.251 155 N HA -0.017 4.730 4.740 0.011 0.000 0.217 155 N C -0.159 175.318 175.510 -0.055 0.000 1.124 155 N CA -0.023 53.004 53.050 -0.039 0.000 0.843 155 N CB 0.509 38.975 38.487 -0.035 0.000 1.024 155 N HN 0.020 nan 8.380 nan 0.000 0.501 156 N N 0.627 119.291 118.700 -0.060 0.000 2.780 156 N HA -0.164 4.583 4.740 0.011 0.000 0.248 156 N C -1.082 174.330 175.510 -0.163 0.000 1.102 156 N CA 0.676 53.677 53.050 -0.083 0.000 0.697 156 N CB -1.318 37.130 38.487 -0.065 0.000 1.028 156 N HN 0.313 nan 8.380 nan 0.000 0.554 157 M N 0.351 119.850 119.600 -0.169 0.000 2.578 157 M HA 0.367 4.853 4.480 0.011 0.000 0.321 157 M C 0.219 176.348 176.300 -0.286 0.000 1.182 157 M CA -0.839 54.298 55.300 -0.272 0.000 0.965 157 M CB 1.505 34.017 32.600 -0.146 0.000 1.694 157 M HN 0.056 nan 8.290 nan 0.000 0.461 158 H N 0.508 119.360 119.070 -0.362 0.000 2.547 158 H HA 0.395 4.958 4.556 0.011 0.000 0.362 158 H C -0.509 174.567 175.328 -0.420 0.000 1.181 158 H CA -0.069 55.627 56.048 -0.588 0.000 1.376 158 H CB 0.639 29.597 29.762 -1.340 0.000 1.488 158 H HN 0.490 nan 8.280 nan 0.000 0.583 159 T N 2.381 116.890 114.554 -0.074 0.000 2.824 159 T HA 0.286 4.643 4.350 0.011 0.000 0.282 159 T C -0.183 174.710 174.700 0.322 0.000 0.993 159 T CA -0.730 61.453 62.100 0.138 0.000 0.967 159 T CB 1.515 70.432 68.868 0.081 0.000 0.960 159 T HN 0.232 nan 8.240 nan 0.000 0.441 160 L N 4.507 125.968 121.223 0.397 0.000 2.264 160 L HA 0.634 4.980 4.340 0.011 0.000 0.289 160 L C -0.897 176.016 176.870 0.072 0.000 1.044 160 L CA -0.353 54.616 54.840 0.215 0.000 0.807 160 L CB 0.807 42.910 42.059 0.074 0.000 1.192 160 L HN 0.453 nan 8.230 nan 0.000 0.425 161 V N 7.002 126.915 119.914 -0.001 0.000 2.311 161 V HA 0.350 4.476 4.120 0.011 0.000 0.275 161 V C 0.294 176.330 176.094 -0.097 0.000 1.022 161 V CA -0.551 61.703 62.300 -0.077 0.000 0.830 161 V CB 0.885 32.621 31.823 -0.145 0.000 1.012 161 V HN 0.626 nan 8.190 nan 0.000 0.452 162 L N 5.796 126.967 121.223 -0.086 0.000 2.350 162 L HA 0.548 4.895 4.340 0.011 0.000 0.275 162 L C -0.188 176.609 176.870 -0.122 0.000 1.099 162 L CA -0.268 54.521 54.840 -0.084 0.000 0.808 162 L CB 1.149 43.172 42.059 -0.059 0.000 1.149 162 L HN 0.420 nan 8.230 nan 0.000 0.442 163 L N 0.862 122.015 121.223 -0.115 0.000 2.332 163 L HA 0.464 4.810 4.340 0.011 0.000 0.269 163 L C -0.270 176.511 176.870 -0.149 0.000 1.016 163 L CA -0.908 53.831 54.840 -0.168 0.000 0.809 163 L CB 1.612 43.575 42.059 -0.158 0.000 1.280 163 L HN 0.488 nan 8.230 nan 0.000 0.447 164 D N 0.940 121.190 120.400 -0.250 0.000 2.344 164 D HA 0.465 5.112 4.640 0.011 0.000 0.244 164 D C -0.820 175.441 176.300 -0.066 0.000 1.134 164 D CA 0.180 54.077 54.000 -0.172 0.000 0.930 164 D CB 1.008 41.635 40.800 -0.288 0.000 1.175 164 D HN 0.259 nan 8.370 nan 0.000 0.437 165 I N 1.312 121.894 120.570 0.020 0.000 2.503 165 I HA 0.311 4.488 4.170 0.011 0.000 0.282 165 I C 0.071 176.238 176.117 0.083 0.000 1.059 165 I CA -0.792 60.472 61.300 -0.059 0.000 1.081 165 I CB 1.525 39.427 38.000 -0.162 0.000 1.210 165 I HN 0.278 nan 8.210 nan 0.000 0.450 166 K N 4.706 125.169 120.400 0.106 0.000 2.156 166 K HA 0.796 5.123 4.320 0.011 0.000 0.271 166 K C -0.984 175.613 176.600 -0.005 0.000 0.995 166 K CA -0.575 55.758 56.287 0.078 0.000 0.890 166 K CB 2.394 34.920 32.500 0.044 0.000 1.073 166 K HN 0.368 nan 8.250 nan 0.000 0.454 167 V N 0.750 120.660 119.914 -0.006 0.000 2.482 167 V HA 0.898 5.024 4.120 0.011 0.000 0.295 167 V C -0.710 175.345 176.094 -0.064 0.000 1.026 167 V CA 0.766 63.030 62.300 -0.061 0.000 0.856 167 V CB 0.702 32.444 31.823 -0.135 0.000 1.001 167 V HN 1.747 nan 8.190 nan 0.000 0.424 168 K N 2.587 122.949 120.400 -0.064 0.000 3.730 168 K HA 0.630 4.957 4.320 0.011 0.000 0.477 168 K C -0.736 175.833 176.600 -0.051 0.000 1.205 168 K CA 0.502 56.755 56.287 -0.057 0.000 0.976 168 K CB -0.459 32.013 32.500 -0.047 0.000 1.212 168 K HN 1.980 nan 8.250 nan 0.000 0.462 184 P HA 0.460 nan 4.420 nan 0.000 0.271 184 P C -2.653 174.663 177.300 0.026 0.000 1.218 184 P CA -0.817 62.292 63.100 0.014 0.000 0.780 184 P CB 0.405 32.123 31.700 0.029 0.000 0.901 185 P HA 0.152 nan 4.420 nan 0.000 0.261 185 P C -0.050 177.306 177.300 0.093 0.000 1.183 185 P CA 0.360 63.488 63.100 0.047 0.000 0.761 185 P CB 0.360 32.126 31.700 0.110 0.000 0.785 186 R N 3.389 123.893 120.500 0.005 0.000 2.265 186 R HA 0.336 4.683 4.340 0.011 0.000 0.328 186 R C -0.861 175.517 176.300 0.130 0.000 0.969 186 R CA -0.541 55.599 56.100 0.066 0.000 0.832 186 R CB 0.299 30.538 30.300 -0.102 0.000 1.139 186 R HN 0.429 nan 8.270 nan 0.000 0.457 187 Y N 3.888 124.293 120.300 0.175 0.000 2.326 187 Y HA 0.195 4.752 4.550 0.012 0.000 0.337 187 Y C 0.810 176.828 175.900 0.198 0.000 1.023 187 Y CA -0.583 57.614 58.100 0.162 0.000 1.143 187 Y CB 1.600 40.073 38.460 0.021 0.000 1.183 187 Y HN 0.423 nan 8.280 nan 0.000 0.485 188 M N 4.017 123.749 119.600 0.219 0.000 2.245 188 M HA 0.138 4.625 4.480 0.011 0.000 0.344 188 M C 0.050 176.340 176.300 -0.016 0.000 1.170 188 M CA 0.084 55.365 55.300 -0.032 0.000 1.135 188 M CB 0.489 32.731 32.600 -0.595 0.000 1.574 188 M HN 0.808 nan 8.290 nan 0.000 0.452 189 T N 1.567 116.136 114.554 0.026 0.000 2.934 189 T HA 0.368 4.725 4.350 0.011 0.000 0.283 189 T C 1.206 175.940 174.700 0.057 0.000 1.005 189 T CA -0.883 61.290 62.100 0.121 0.000 1.041 189 T CB 0.967 69.948 68.868 0.189 0.000 1.042 189 T HN 0.738 nan 8.240 nan 0.000 0.505 190 I N 1.634 122.250 120.570 0.077 0.000 2.185 190 I HA -0.287 3.889 4.170 0.011 0.000 0.246 190 I C 2.285 178.318 176.117 -0.141 0.000 1.088 190 I CA 1.794 62.964 61.300 -0.218 0.000 1.347 190 I CB -0.588 36.987 38.000 -0.707 0.000 1.041 190 I HN 0.721 nan 8.210 nan 0.000 0.415 191 N N 0.425 119.117 118.700 -0.014 0.000 2.043 191 N HA -0.241 4.506 4.740 0.011 0.000 0.193 191 N C 1.785 177.261 175.510 -0.057 0.000 1.037 191 N CA 1.342 54.391 53.050 -0.002 0.000 0.851 191 N CB -0.252 38.286 38.487 0.085 0.000 1.027 191 N HN 0.410 nan 8.380 nan 0.000 0.422 192 Q N -0.201 119.578 119.800 -0.035 0.000 2.167 192 Q HA -0.084 4.263 4.340 0.011 0.000 0.202 192 Q C 2.189 178.084 176.000 -0.176 0.000 0.970 192 Q CA 0.921 56.683 55.803 -0.070 0.000 0.855 192 Q CB -0.221 28.514 28.738 -0.004 0.000 0.911 192 Q HN 0.521 nan 8.270 nan 0.000 0.438 193 C N 0.403 119.583 119.300 -0.201 0.000 2.462 193 C HA -0.101 4.366 4.460 0.011 0.000 0.278 193 C C 2.432 177.269 174.990 -0.255 0.000 1.253 193 C CA 0.515 59.370 59.018 -0.271 0.000 1.713 193 C CB -0.839 26.740 27.740 -0.268 0.000 2.049 193 C HN 0.502 nan 8.230 nan 0.000 0.477 194 I N 0.713 121.155 120.570 -0.214 0.000 2.226 194 I HA -0.180 3.997 4.170 0.011 0.000 0.245 194 I C 2.720 178.743 176.117 -0.157 0.000 1.100 194 I CA 2.004 63.185 61.300 -0.198 0.000 1.374 194 I CB -0.760 37.134 38.000 -0.177 0.000 1.057 194 I HN 0.545 nan 8.210 nan 0.000 0.413 195 E N 0.844 120.954 120.200 -0.149 0.000 2.049 195 E HA -0.328 4.029 4.350 0.011 0.000 0.198 195 E C 2.228 178.744 176.600 -0.140 0.000 1.007 195 E CA 1.701 58.030 56.400 -0.119 0.000 0.809 195 E CB -0.089 29.551 29.700 -0.101 0.000 0.749 195 E HN 0.479 nan 8.360 nan 0.000 0.450 196 Q N 0.137 119.791 119.800 -0.244 0.000 2.084 196 Q HA -0.164 4.183 4.340 0.011 0.000 0.202 196 Q C 2.495 178.401 176.000 -0.157 0.000 0.978 196 Q CA 1.206 56.777 55.803 -0.387 0.000 0.844 196 Q CB -0.032 28.320 28.738 -0.644 0.000 0.898 196 Q HN 0.367 nan 8.270 nan 0.000 0.426 197 L N 0.321 121.499 121.223 -0.075 0.000 2.042 197 L HA -0.229 4.118 4.340 0.011 0.000 0.210 197 L C 2.401 179.449 176.870 0.296 0.000 1.076 197 L CA 0.904 55.824 54.840 0.133 0.000 0.749 197 L CB -0.420 41.547 42.059 -0.153 0.000 0.893 197 L HN 0.311 nan 8.230 nan 0.000 0.432 198 L N -0.544 120.764 121.223 0.142 0.000 2.093 198 L HA -0.199 4.148 4.340 0.011 0.000 0.208 198 L C 2.590 179.536 176.870 0.127 0.000 1.085 198 L CA 1.154 56.099 54.840 0.175 0.000 0.755 198 L CB -0.383 41.722 42.059 0.077 0.000 0.904 198 L HN 0.332 nan 8.230 nan 0.000 0.435 199 E N -0.108 120.138 120.200 0.078 0.000 2.107 199 E HA -0.159 4.198 4.350 0.011 0.000 0.191 199 E C 2.236 178.890 176.600 0.091 0.000 0.982 199 E CA 0.887 57.339 56.400 0.086 0.000 0.809 199 E CB 0.263 30.015 29.700 0.087 0.000 0.756 199 E HN 0.240 nan 8.360 nan 0.000 0.459 200 V N 1.138 121.104 119.914 0.086 0.000 2.358 200 V HA -0.220 3.907 4.120 0.011 0.000 0.246 200 V C 2.346 178.277 176.094 -0.271 0.000 1.047 200 V CA 2.067 64.332 62.300 -0.058 0.000 1.035 200 V CB -0.431 31.376 31.823 -0.027 0.000 0.658 200 V HN 0.276 nan 8.190 nan 0.000 0.452 201 E N 0.893 121.031 120.200 -0.103 0.000 2.110 201 E HA -0.239 4.118 4.350 0.011 0.000 0.193 201 E C 2.225 178.798 176.600 -0.046 0.000 0.988 201 E CA 1.669 57.993 56.400 -0.126 0.000 0.804 201 E CB -0.349 29.312 29.700 -0.065 0.000 0.745 201 E HN 0.512 nan 8.360 nan 0.000 0.458 202 K N 0.180 120.592 120.400 0.019 0.000 2.057 202 K HA -0.194 4.133 4.320 0.011 0.000 0.207 202 K C 1.918 178.562 176.600 0.073 0.000 1.049 202 K CA 1.740 58.063 56.287 0.060 0.000 0.931 202 K CB -0.071 32.468 32.500 0.065 0.000 0.714 202 K HN 0.194 nan 8.250 nan 0.000 0.440 203 E N -0.401 119.796 120.200 -0.004 0.000 2.216 203 E HA -0.146 4.210 4.350 0.011 0.000 0.192 203 E C 1.878 178.376 176.600 -0.170 0.000 0.988 203 E CA 0.842 57.222 56.400 -0.032 0.000 0.834 203 E CB 0.258 29.927 29.700 -0.051 0.000 0.772 203 E HN 0.291 nan 8.360 nan 0.000 0.479 204 Q N -0.785 118.816 119.800 -0.331 0.000 2.378 204 Q HA -0.005 4.341 4.340 0.011 0.000 0.229 204 Q C -0.417 175.151 176.000 -0.720 0.000 0.882 204 Q CA 0.057 55.537 55.803 -0.539 0.000 0.936 204 Q CB 0.516 28.913 28.738 -0.569 0.000 1.092 204 Q HN 0.377 nan 8.270 nan 0.000 0.535 205 H N -0.487 118.553 119.070 -0.050 0.000 2.484 205 H HA -0.205 4.358 4.556 0.011 0.000 0.321 205 H C -0.137 175.210 175.328 0.031 0.000 1.065 205 H CA 0.748 56.794 56.048 -0.004 0.000 1.118 205 H CB -1.915 27.839 29.762 -0.012 0.000 1.511 205 H HN 0.351 nan 8.280 nan 0.000 0.403 206 L N 0.082 121.366 121.223 0.102 0.000 2.591 206 L HA 0.145 4.492 4.340 0.011 0.000 0.228 206 L C 1.878 178.762 176.870 0.023 0.000 1.133 206 L CA 0.709 55.595 54.840 0.075 0.000 0.880 206 L CB 0.073 42.176 42.059 0.073 0.000 1.033 206 L HN 0.750 nan 8.230 nan 0.000 0.450 207 G N 0.133 108.942 108.800 0.015 0.000 2.198 207 G HA2 -0.240 3.727 3.960 0.011 0.000 0.257 207 G HA3 -0.240 3.727 3.960 0.011 0.000 0.257 207 G C 0.642 175.491 174.900 -0.085 0.000 1.042 207 G CA 0.329 45.415 45.100 -0.025 0.000 0.791 207 G HN 0.131 nan 8.290 nan 0.000 0.502 208 V N -1.118 118.675 119.914 -0.203 0.000 2.323 208 V HA 0.221 4.348 4.120 0.011 0.000 0.244 208 V C 1.151 177.192 176.094 -0.088 0.000 1.041 208 V CA 2.180 64.335 62.300 -0.242 0.000 1.025 208 V CB -0.755 30.773 31.823 -0.492 0.000 0.656 208 V HN 0.962 nan 8.190 nan 0.000 0.451 209 Y N -0.508 119.824 120.300 0.054 0.000 2.689 209 Y HA 0.763 5.320 4.550 0.012 0.000 0.333 209 Y C -1.304 174.633 175.900 0.063 0.000 1.190 209 Y CA -2.130 55.999 58.100 0.048 0.000 1.063 209 Y CB 0.956 39.444 38.460 0.046 0.000 1.294 209 Y HN 0.151 nan 8.280 nan 0.000 0.466 210 D N -1.574 119.005 120.400 0.298 0.000 2.626 210 D HA 0.185 4.832 4.640 0.011 0.000 0.278 210 D C 0.492 176.887 176.300 0.159 0.000 1.211 210 D CA -0.596 53.535 54.000 0.218 0.000 0.903 210 D CB 1.277 42.141 40.800 0.107 0.000 1.408 210 D HN 0.790 nan 8.370 nan 0.000 0.454 211 E N -0.580 119.687 120.200 0.111 0.000 2.301 211 E HA -0.309 4.048 4.350 0.011 0.000 0.224 211 E C 0.337 176.950 176.600 0.021 0.000 1.092 211 E CA 2.326 58.759 56.400 0.054 0.000 0.913 211 E CB 0.002 29.730 29.700 0.047 0.000 0.776 211 E HN 0.432 nan 8.360 nan 0.000 0.465 212 D N -0.416 120.001 120.400 0.027 0.000 2.349 212 D HA 0.014 4.660 4.640 0.011 0.000 0.214 212 D C -0.165 176.130 176.300 -0.007 0.000 1.063 212 D CA 0.217 54.219 54.000 0.002 0.000 0.847 212 D CB 0.322 41.128 40.800 0.010 0.000 0.933 212 D HN 0.051 nan 8.370 nan 0.000 0.513 213 T N 2.389 116.953 114.554 0.017 0.000 2.853 213 T HA 0.065 4.422 4.350 0.011 0.000 0.298 213 T C 0.800 175.470 174.700 -0.049 0.000 0.978 213 T CA -0.150 61.960 62.100 0.016 0.000 1.152 213 T CB 0.745 69.661 68.868 0.081 0.000 0.914 213 T HN -0.115 nan 8.240 nan 0.000 0.539 214 M N 5.030 124.586 119.600 -0.073 0.000 2.184 214 M HA 0.310 4.797 4.480 0.011 0.000 0.351 214 M C 0.196 176.453 176.300 -0.072 0.000 1.395 214 M CA -0.240 54.940 55.300 -0.199 0.000 1.117 214 M CB -0.160 32.242 32.600 -0.330 0.000 1.708 214 M HN 0.523 nan 8.290 nan 0.000 0.468 215 V N 2.191 122.050 119.914 -0.092 0.000 3.158 215 V HA 0.865 4.992 4.120 0.011 0.000 0.311 215 V C -0.686 175.471 176.094 0.106 0.000 1.181 215 V CA -0.922 61.390 62.300 0.020 0.000 1.054 215 V CB 2.351 34.132 31.823 -0.070 0.000 1.085 215 V HN 0.459 nan 8.190 nan 0.000 0.446 216 V N 1.163 121.130 119.914 0.087 0.000 2.376 216 V HA 0.754 4.881 4.120 0.011 0.000 0.287 216 V C 0.756 176.820 176.094 -0.050 0.000 1.015 216 V CA 0.188 62.543 62.300 0.092 0.000 0.834 216 V CB 0.901 32.768 31.823 0.073 0.000 1.001 216 V HN 1.300 nan 8.190 nan 0.000 0.428 217 G N 5.077 113.835 108.800 -0.070 0.000 2.353 217 G HA2 0.672 4.639 3.960 0.011 0.000 0.284 217 G HA3 0.672 4.639 3.960 0.011 0.000 0.284 217 G C -0.608 174.165 174.900 -0.211 0.000 1.172 217 G CA -0.481 44.435 45.100 -0.306 0.000 0.854 217 G HN 0.571 nan 8.290 nan 0.000 0.485 218 M N 1.610 121.022 119.600 -0.313 0.000 2.263 218 M HA 0.554 5.041 4.480 0.011 0.000 0.295 218 M C -0.369 175.815 176.300 -0.192 0.000 1.028 218 M CA -0.631 54.555 55.300 -0.191 0.000 0.921 218 M CB 2.691 35.196 32.600 -0.159 0.000 1.601 218 M HN 0.576 nan 8.290 nan 0.000 0.440 219 A N 2.427 125.198 122.820 -0.083 0.000 2.355 219 A HA 0.817 5.144 4.320 0.011 0.000 0.317 219 A C -0.072 177.537 177.584 0.041 0.000 1.094 219 A CA -0.657 51.387 52.037 0.012 0.000 0.764 219 A CB 0.911 19.930 19.000 0.032 0.000 1.230 219 A HN 0.987 nan 8.150 nan 0.000 0.448 220 R N 0.276 120.817 120.500 0.069 0.000 3.264 220 R HA -0.128 4.219 4.340 0.011 0.000 0.251 220 R C -0.416 175.870 176.300 -0.024 0.000 0.971 220 R CA 0.462 56.578 56.100 0.026 0.000 0.658 220 R CB -2.286 28.030 30.300 0.027 0.000 1.095 220 R HN 0.511 nan 8.270 nan 0.000 0.443 221 V N 0.443 120.340 119.914 -0.029 0.000 2.617 221 V HA 0.091 4.218 4.120 0.011 0.000 0.304 221 V C 1.716 177.781 176.094 -0.047 0.000 1.040 221 V CA 1.489 63.755 62.300 -0.056 0.000 1.149 221 V CB 1.008 32.795 31.823 -0.061 0.000 0.914 221 V HN 0.821 nan 8.190 nan 0.000 0.487 222 A N 2.867 125.644 122.820 -0.072 0.000 3.172 222 A HA -0.214 4.113 4.320 0.011 0.000 0.263 222 A C 0.639 178.147 177.584 -0.127 0.000 1.215 222 A CA 0.865 52.864 52.037 -0.064 0.000 1.065 222 A CB -2.287 16.708 19.000 -0.009 0.000 1.148 222 A HN 0.804 nan 8.150 nan 0.000 0.904 223 C N -1.498 117.675 119.300 -0.213 0.000 2.335 223 C HA 0.710 5.177 4.460 0.011 0.000 0.363 223 C C 2.358 176.980 174.990 -0.613 0.000 1.198 223 C CA -0.008 58.669 59.018 -0.568 0.000 2.279 223 C CB 1.121 28.697 27.740 -0.274 0.000 2.334 223 C HN 1.263 nan 8.230 nan 0.000 0.559 224 A N 1.308 123.553 122.820 -0.957 0.000 1.940 224 A HA -0.146 4.181 4.320 0.011 0.000 0.219 224 A C 1.393 178.845 177.584 -0.221 0.000 1.176 224 A CA 2.244 54.007 52.037 -0.456 0.000 0.631 224 A CB -0.472 18.324 19.000 -0.341 0.000 0.814 224 A HN 0.961 nan 8.150 nan 0.000 0.446 225 D N -0.504 119.789 120.400 -0.178 0.000 2.561 225 D HA 0.068 4.715 4.640 0.011 0.000 0.232 225 D C 0.491 176.760 176.300 -0.052 0.000 1.198 225 D CA -0.370 53.588 54.000 -0.071 0.000 0.826 225 D CB -0.982 39.806 40.800 -0.020 0.000 0.992 225 D HN 0.570 nan 8.370 nan 0.000 0.490 226 Q N 0.841 120.586 119.800 -0.091 0.000 2.304 226 Q HA -0.041 4.306 4.340 0.011 0.000 0.301 226 Q C -0.651 175.328 176.000 -0.034 0.000 1.063 226 Q CA 0.306 56.067 55.803 -0.069 0.000 0.947 226 Q CB 0.555 29.231 28.738 -0.103 0.000 1.201 226 Q HN 0.007 nan 8.270 nan 0.000 0.389 227 K N 4.635 125.027 120.400 -0.012 0.000 2.426 227 K HA 0.513 4.840 4.320 0.011 0.000 0.254 227 K C -1.662 174.923 176.600 -0.026 0.000 0.936 227 K CA -0.384 55.913 56.287 0.018 0.000 0.801 227 K CB 1.155 33.713 32.500 0.096 0.000 1.139 227 K HN 0.606 nan 8.250 nan 0.000 0.424 228 I N 4.567 125.069 120.570 -0.113 0.000 2.447 228 I HA 0.409 4.586 4.170 0.011 0.000 0.287 228 I C -1.065 174.999 176.117 -0.088 0.000 1.023 228 I CA -1.217 59.930 61.300 -0.255 0.000 1.083 228 I CB 2.104 39.584 38.000 -0.865 0.000 1.245 228 I HN 0.225 nan 8.210 nan 0.000 0.434 229 V N 6.051 125.982 119.914 0.029 0.000 2.588 229 V HA 0.329 4.455 4.120 0.011 0.000 0.304 229 V C -1.211 174.987 176.094 0.174 0.000 1.042 229 V CA -0.822 61.513 62.300 0.058 0.000 0.877 229 V CB 2.033 33.691 31.823 -0.275 0.000 0.996 229 V HN 0.496 nan 8.190 nan 0.000 0.425 230 Y N 3.510 123.875 120.300 0.108 0.000 2.342 230 Y HA 0.832 5.389 4.550 0.011 0.000 0.338 230 Y C 0.269 176.216 175.900 0.078 0.000 0.965 230 Y CA -0.175 57.980 58.100 0.092 0.000 1.159 230 Y CB 1.323 39.875 38.460 0.154 0.000 1.157 230 Y HN 0.847 nan 8.280 nan 0.000 0.486 231 G N 4.809 113.431 108.800 -0.297 0.000 2.430 231 G HA2 0.239 4.205 3.960 0.011 0.000 0.300 231 G HA3 0.239 4.205 3.960 0.011 0.000 0.300 231 G C -1.640 173.087 174.900 -0.288 0.000 1.330 231 G CA -1.295 43.623 45.100 -0.304 0.000 0.813 231 G HN 0.417 nan 8.290 nan 0.000 0.487 232 K N 0.327 120.586 120.400 -0.235 0.000 2.319 232 K HA 0.172 4.499 4.320 0.011 0.000 0.265 232 K C 1.608 178.111 176.600 -0.162 0.000 1.000 232 K CA -0.299 55.885 56.287 -0.172 0.000 0.943 232 K CB 0.942 33.369 32.500 -0.121 0.000 0.950 232 K HN 0.446 nan 8.250 nan 0.000 0.485 233 M N 1.967 121.497 119.600 -0.117 0.000 2.108 233 M HA -0.240 4.247 4.480 0.011 0.000 0.261 233 M C 2.036 178.270 176.300 -0.109 0.000 1.066 233 M CA 1.888 57.121 55.300 -0.112 0.000 1.107 233 M CB -0.509 32.039 32.600 -0.086 0.000 1.356 233 M HN 0.560 nan 8.290 nan 0.000 0.406 234 K N -0.586 119.767 120.400 -0.079 0.000 2.211 234 K HA -0.123 4.204 4.320 0.011 0.000 0.203 234 K C 0.943 177.507 176.600 -0.060 0.000 1.050 234 K CA 1.444 57.702 56.287 -0.049 0.000 0.945 234 K CB -0.201 32.301 32.500 0.003 0.000 0.732 234 K HN 0.265 nan 8.250 nan 0.000 0.451 235 D N 0.868 121.168 120.400 -0.166 0.000 2.183 235 D HA -0.020 4.626 4.640 0.011 0.000 0.205 235 D C 1.842 177.949 176.300 -0.322 0.000 0.962 235 D CA 0.695 54.488 54.000 -0.345 0.000 0.849 235 D CB 0.077 40.450 40.800 -0.711 0.000 0.978 235 D HN 0.105 nan 8.370 nan 0.000 0.488 236 L N 0.766 121.858 121.223 -0.218 0.000 2.240 236 L HA -0.028 4.319 4.340 0.011 0.000 0.211 236 L C 2.147 179.060 176.870 0.072 0.000 1.106 236 L CA 0.482 55.315 54.840 -0.013 0.000 0.793 236 L CB -0.587 41.478 42.059 0.010 0.000 0.927 236 L HN 0.009 nan 8.230 nan 0.000 0.446 237 L N -0.681 120.479 121.223 -0.105 0.000 2.151 237 L HA -0.274 4.073 4.340 0.011 0.000 0.215 237 L C 2.002 178.680 176.870 -0.319 0.000 1.084 237 L CA 2.028 56.712 54.840 -0.260 0.000 0.764 237 L CB -0.564 41.230 42.059 -0.441 0.000 0.891 237 L HN 0.433 nan 8.230 nan 0.000 0.435 238 H N -3.358 115.766 119.070 0.090 0.000 2.893 238 H HA 0.139 4.702 4.556 0.011 0.000 0.270 238 H C -0.340 175.051 175.328 0.104 0.000 1.095 238 H CA -0.464 55.635 56.048 0.085 0.000 1.186 238 H CB -0.166 29.624 29.762 0.047 0.000 1.562 238 H HN 0.306 nan 8.280 nan 0.000 0.536 239 Y N 2.638 122.994 120.300 0.093 0.000 2.425 239 Y HA 0.071 4.628 4.550 0.011 0.000 0.331 239 Y C 0.343 176.221 175.900 -0.036 0.000 1.157 239 Y CA -0.448 57.637 58.100 -0.026 0.000 1.372 239 Y CB 0.586 38.923 38.460 -0.204 0.000 1.253 239 Y HN -0.020 nan 8.280 nan 0.000 0.536 240 D N 5.111 125.246 120.400 -0.442 0.000 2.339 240 D HA 0.059 4.705 4.640 0.011 0.000 0.241 240 D C -0.388 175.811 176.300 -0.169 0.000 1.183 240 D CA 0.177 54.068 54.000 -0.181 0.000 0.859 240 D CB 0.026 40.706 40.800 -0.201 0.000 1.067 240 D HN 0.537 nan 8.370 nan 0.000 0.484 241 F N 2.327 122.361 119.950 0.140 0.000 2.749 241 F HA 0.291 4.824 4.527 0.011 0.000 0.300 241 F C 1.883 177.752 175.800 0.116 0.000 1.103 241 F CA 0.659 58.715 58.000 0.093 0.000 1.342 241 F CB 0.241 39.080 39.000 -0.268 0.000 1.098 241 F HN 0.645 nan 8.300 nan 0.000 0.586 242 G N 0.741 109.715 108.800 0.291 0.000 2.542 242 G HA2 -0.044 3.923 3.960 0.011 0.000 0.235 242 G HA3 -0.044 3.923 3.960 0.011 0.000 0.235 242 G C -0.085 174.988 174.900 0.288 0.000 1.286 242 G CA -0.716 44.520 45.100 0.228 0.000 0.904 242 G HN 0.551 nan 8.290 nan 0.000 0.577 243 A N 2.003 124.926 122.820 0.171 0.000 2.386 243 A HA 0.710 5.036 4.320 0.011 0.000 0.248 243 A C -0.849 176.746 177.584 0.018 0.000 1.082 243 A CA 0.110 52.183 52.037 0.060 0.000 0.789 243 A CB -0.070 18.937 19.000 0.013 0.000 1.025 243 A HN 0.872 nan 8.150 nan 0.000 0.490 244 P HA 0.084 nan 4.420 nan 0.000 0.271 244 P C -0.232 176.955 177.300 -0.189 0.000 1.244 244 P CA -0.120 62.758 63.100 -0.369 0.000 0.793 244 P CB 0.437 31.748 31.700 -0.648 0.000 0.984 245 M N 0.796 120.335 119.600 -0.102 0.000 2.274 245 M HA 0.196 4.683 4.480 0.011 0.000 0.344 245 M C 0.026 176.405 176.300 0.132 0.000 1.161 245 M CA -0.021 55.252 55.300 -0.046 0.000 1.126 245 M CB 0.320 32.936 32.600 0.026 0.000 1.522 245 M HN 0.388 nan 8.290 nan 0.000 0.461 246 H N 1.939 120.994 119.070 -0.026 0.000 2.621 246 H HA 0.671 5.234 4.556 0.011 0.000 0.360 246 H C -0.826 174.433 175.328 -0.115 0.000 1.163 246 H CA -1.279 54.711 56.048 -0.096 0.000 1.194 246 H CB 1.537 31.211 29.762 -0.147 0.000 1.649 246 H HN 0.931 nan 8.280 nan 0.000 0.532 247 C N 1.279 120.554 119.300 -0.041 0.000 3.318 247 C HA 0.720 5.187 4.460 0.011 0.000 0.322 247 C C -1.613 173.277 174.990 -0.168 0.000 1.398 247 C CA -0.967 57.992 59.018 -0.099 0.000 1.339 247 C CB 0.539 28.235 27.740 -0.074 0.000 1.668 247 C HN 0.696 nan 8.230 nan 0.000 0.462 248 L N 1.072 122.205 121.223 -0.149 0.000 2.362 248 L HA 0.842 5.188 4.340 0.011 0.000 0.271 248 L C -1.017 175.812 176.870 -0.069 0.000 1.002 248 L CA -0.778 53.970 54.840 -0.154 0.000 0.818 248 L CB 1.671 43.613 42.059 -0.194 0.000 1.298 248 L HN 0.833 nan 8.230 nan 0.000 0.420 249 L N 6.026 127.229 121.223 -0.034 0.000 2.333 249 L HA 0.539 4.886 4.340 0.011 0.000 0.280 249 L C -0.748 176.127 176.870 0.009 0.000 1.004 249 L CA -0.522 54.351 54.840 0.055 0.000 0.820 249 L CB 1.636 43.766 42.059 0.117 0.000 1.247 249 L HN 0.506 nan 8.230 nan 0.000 0.416 250 I N 4.696 125.271 120.570 0.007 0.000 2.337 250 I HA 0.297 4.473 4.170 0.011 0.000 0.285 250 I C -2.157 173.951 176.117 -0.015 0.000 1.041 250 I CA -1.893 59.399 61.300 -0.014 0.000 1.199 250 I CB 1.246 39.230 38.000 -0.027 0.000 1.370 250 I HN 0.264 nan 8.210 nan 0.000 0.470 251 P HA 0.032 nan 4.420 nan 0.000 0.268 251 P C -0.028 177.357 177.300 0.143 0.000 1.208 251 P CA -0.159 62.916 63.100 -0.042 0.000 0.777 251 P CB 0.592 32.259 31.700 -0.054 0.000 0.875 252 A N 4.551 127.593 122.820 0.371 0.000 2.492 252 A HA 0.134 4.461 4.320 0.011 0.000 0.236 252 A C -1.180 176.456 177.584 0.088 0.000 1.078 252 A CA -0.462 51.642 52.037 0.111 0.000 0.773 252 A CB -1.309 17.662 19.000 -0.049 0.000 1.023 252 A HN 0.450 nan 8.150 nan 0.000 0.504 253 P HA -0.104 nan 4.420 nan 0.000 0.219 253 P C -0.069 177.259 177.300 0.046 0.000 1.146 253 P CA 1.646 64.772 63.100 0.043 0.000 0.808 253 P CB 0.068 31.782 31.700 0.024 0.000 0.779 254 Q N -0.811 119.013 119.800 0.041 0.000 2.331 254 Q HA 0.507 4.854 4.340 0.011 0.000 0.267 254 Q C -1.316 174.729 176.000 0.075 0.000 1.006 254 Q CA -0.902 54.929 55.803 0.046 0.000 0.818 254 Q CB 1.496 30.249 28.738 0.024 0.000 1.276 254 Q HN -0.260 nan 8.270 nan 0.000 0.450 255 V N 2.867 122.828 119.914 0.078 0.000 2.459 255 V HA 0.313 4.439 4.120 0.011 0.000 0.295 255 V C -0.235 175.892 176.094 0.055 0.000 1.029 255 V CA -0.882 61.472 62.300 0.090 0.000 0.874 255 V CB 1.638 33.496 31.823 0.059 0.000 0.985 255 V HN 0.868 nan 8.190 nan 0.000 0.438 256 D N 3.017 123.451 120.400 0.056 0.000 2.423 256 D HA 0.020 4.667 4.640 0.011 0.000 0.238 256 D C 0.672 176.985 176.300 0.021 0.000 1.142 256 D CA -0.033 53.988 54.000 0.035 0.000 0.884 256 D CB 1.146 41.968 40.800 0.037 0.000 1.199 256 D HN 0.532 nan 8.370 nan 0.000 0.438 257 D N 1.756 122.165 120.400 0.015 0.000 2.133 257 D HA -0.143 4.504 4.640 0.011 0.000 0.192 257 D C -0.779 175.523 176.300 0.003 0.000 1.001 257 D CA 1.326 55.331 54.000 0.008 0.000 0.844 257 D CB -1.176 39.628 40.800 0.007 0.000 0.944 257 D HN 0.378 nan 8.370 nan 0.000 0.447 258 P HA -0.077 nan 4.420 nan 0.000 0.218 258 P C 1.151 178.454 177.300 0.005 0.000 1.149 258 P CA 1.133 64.238 63.100 0.008 0.000 0.817 258 P CB 0.033 31.739 31.700 0.011 0.000 0.785 259 E N -0.473 119.728 120.200 0.001 0.000 2.047 259 E HA -0.099 4.258 4.350 0.011 0.000 0.191 259 E C 2.043 178.607 176.600 -0.061 0.000 0.987 259 E CA 0.807 57.195 56.400 -0.019 0.000 0.799 259 E CB -0.662 29.031 29.700 -0.011 0.000 0.752 259 E HN 0.218 nan 8.360 nan 0.000 0.449 260 L N 1.425 122.616 121.223 -0.054 0.000 2.042 260 L HA -0.231 4.116 4.340 0.011 0.000 0.210 260 L C 1.950 178.777 176.870 -0.071 0.000 1.076 260 L CA 1.010 55.807 54.840 -0.072 0.000 0.749 260 L CB -0.395 41.655 42.059 -0.015 0.000 0.893 260 L HN 0.106 nan 8.230 nan 0.000 0.432 261 D N -0.640 119.736 120.400 -0.039 0.000 2.149 261 D HA -0.184 4.463 4.640 0.011 0.000 0.198 261 D C 2.349 178.655 176.300 0.011 0.000 0.990 261 D CA 0.980 54.957 54.000 -0.038 0.000 0.839 261 D CB -0.085 40.715 40.800 0.000 0.000 0.948 261 D HN 0.319 nan 8.370 nan 0.000 0.460 262 Q N -0.032 119.797 119.800 0.048 0.000 2.137 262 Q HA 0.069 4.416 4.340 0.011 0.000 0.198 262 Q C 2.641 178.661 176.000 0.034 0.000 0.960 262 Q CA 0.244 56.122 55.803 0.126 0.000 0.847 262 Q CB -0.302 28.481 28.738 0.076 0.000 0.915 262 Q HN 0.362 nan 8.270 nan 0.000 0.448 263 L N 0.907 122.084 121.223 -0.076 0.000 2.131 263 L HA -0.205 4.142 4.340 0.011 0.000 0.210 263 L C 2.357 179.155 176.870 -0.120 0.000 1.092 263 L CA 1.121 55.855 54.840 -0.177 0.000 0.759 263 L CB -0.306 41.290 42.059 -0.771 0.000 0.903 263 L HN 0.180 nan 8.230 nan 0.000 0.435 264 E N -0.101 120.011 120.200 -0.146 0.000 2.153 264 E HA -0.239 4.118 4.350 0.011 0.000 0.194 264 E C 1.902 178.347 176.600 -0.258 0.000 0.988 264 E CA 1.404 57.722 56.400 -0.137 0.000 0.811 264 E CB -0.280 29.289 29.700 -0.218 0.000 0.746 264 E HN 0.468 nan 8.360 nan 0.000 0.466 265 Y N -1.168 118.890 120.300 -0.403 0.000 2.465 265 Y HA -0.138 4.420 4.550 0.012 0.000 0.289 265 Y C 0.893 176.457 175.900 -0.561 0.000 1.150 265 Y CA 0.974 58.724 58.100 -0.583 0.000 1.293 265 Y CB -0.081 37.840 38.460 -0.897 0.000 0.977 265 Y HN 0.102 nan 8.280 nan 0.000 0.556 266 F N -0.986 119.061 119.950 0.161 0.000 2.683 266 F HA 0.271 4.804 4.527 0.010 0.000 0.306 266 F C 0.783 176.671 175.800 0.147 0.000 1.102 266 F CA -1.216 56.862 58.000 0.129 0.000 1.244 266 F CB -0.228 38.840 39.000 0.113 0.000 1.029 266 F HN -0.402 nan 8.300 nan 0.000 0.545 267 K N 1.314 121.860 120.400 0.245 0.000 2.524 267 K HA -0.093 4.234 4.320 0.011 0.000 0.279 267 K C -0.369 176.319 176.600 0.147 0.000 0.993 267 K CA 0.063 56.479 56.287 0.215 0.000 1.030 267 K CB 0.056 32.629 32.500 0.122 0.000 0.891 267 K HN 0.217 nan 8.250 nan 0.000 0.488 268 Y N 2.824 123.133 120.300 0.015 0.000 2.425 268 Y HA 0.363 4.919 4.550 0.011 0.000 0.331 268 Y C -0.132 175.778 175.900 0.016 0.000 1.157 268 Y CA 0.804 58.896 58.100 -0.014 0.000 1.372 268 Y CB 0.239 38.664 38.460 -0.058 0.000 1.253 268 Y HN 0.564 nan 8.280 nan 0.000 0.536 269 K N 5.328 125.223 120.400 -0.841 0.000 2.556 269 K HA 0.724 5.050 4.320 0.011 0.000 0.274 269 K C -3.155 173.005 176.600 -0.733 0.000 0.966 269 K CA -1.184 54.677 56.287 -0.710 0.000 0.865 269 K CB 0.391 32.727 32.500 -0.274 0.000 1.444 269 K HN 0.576 nan 8.250 nan 0.000 0.433 270 P HA 0.000 nan 4.420 nan 0.000 0.216 270 P CA 0.000 62.958 63.100 -0.237 0.000 0.800 270 P CB 0.000 31.632 31.700 -0.113 0.000 0.726