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 3f6i_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLAVDQTRYI FRGDEDALTI TVTNNDKERT FGGQAWVDNI XXXXTRPTFV DATA SEQUENCE VTPSFFKVKP NGQQTLRIIX ASDHLPKDKE SVYWLNLQDI PPALEGSGIA DATA SEQUENCE VALRTKLKLF YRPKALLEGR KGAEEGISLQ SRPDGRTXLV NTTPYIFAIG DATA SEQUENCE SLLDGNGKKI XXDNGTTQKL LXFXPGDEVQ VKGNVVKVDS LNDYGELQTW DATA SEQUENCE TINKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.267 174.600 -0.555 0.000 1.055 1 S CA 0.000 57.667 58.200 -0.888 0.000 1.107 1 S CB 0.000 63.016 63.200 -0.307 0.000 0.593 2 L N 1.884 122.873 121.223 -0.390 0.000 2.426 2 L HA 0.666 5.008 4.340 0.004 0.000 0.271 2 L C 0.419 177.255 176.870 -0.056 0.000 1.169 2 L CA -0.011 54.751 54.840 -0.129 0.000 0.836 2 L CB 0.519 42.593 42.059 0.026 0.000 1.112 2 L HN 0.857 nan 8.230 nan 0.000 0.465 3 A N 2.956 125.765 122.820 -0.018 0.000 2.566 3 A HA 0.849 5.171 4.320 0.004 0.000 0.292 3 A C -0.857 176.750 177.584 0.038 0.000 1.112 3 A CA -0.532 51.508 52.037 0.006 0.000 0.707 3 A CB 2.081 21.073 19.000 -0.014 0.000 1.302 3 A HN 0.485 nan 8.150 nan 0.000 0.409 4 V N -1.148 118.805 119.914 0.065 0.000 3.074 4 V HA 0.564 4.687 4.120 0.004 0.000 0.314 4 V C 0.602 176.767 176.094 0.120 0.000 1.117 4 V CA -0.122 62.243 62.300 0.108 0.000 1.014 4 V CB 1.847 33.769 31.823 0.165 0.000 1.057 4 V HN 0.962 nan 8.190 nan 0.000 0.438 5 D N 0.415 120.903 120.400 0.146 0.000 2.178 5 D HA -0.107 4.536 4.640 0.004 0.000 0.201 5 D C 0.545 176.845 176.300 0.001 0.000 0.980 5 D CA 1.073 55.116 54.000 0.072 0.000 0.842 5 D CB 0.398 41.237 40.800 0.065 0.000 0.948 5 D HN 0.779 nan 8.370 nan 0.000 0.472 6 Q N -0.713 119.062 119.800 -0.041 0.000 2.495 6 Q HA 0.379 4.721 4.340 0.004 0.000 0.283 6 Q C 0.572 176.456 176.000 -0.192 0.000 1.097 6 Q CA -0.403 55.226 55.803 -0.289 0.000 0.836 6 Q CB 1.879 30.172 28.738 -0.742 0.000 1.426 6 Q HN 0.088 nan 8.270 nan 0.000 0.459 7 T N -2.262 112.188 114.554 -0.173 0.000 3.069 7 T HA 0.315 4.668 4.350 0.004 0.000 0.252 7 T C -0.123 174.583 174.700 0.011 0.000 1.053 7 T CA -0.187 61.895 62.100 -0.030 0.000 0.964 7 T CB 0.115 68.985 68.868 0.002 0.000 1.005 7 T HN 0.574 nan 8.240 nan 0.000 0.532 8 R N -0.964 119.449 120.500 -0.144 0.000 2.664 8 R HA 0.651 4.994 4.340 0.004 0.000 0.266 8 R C -2.218 173.943 176.300 -0.231 0.000 1.046 8 R CA -1.034 55.092 56.100 0.044 0.000 0.885 8 R CB 0.612 31.022 30.300 0.183 0.000 1.254 8 R HN 0.145 nan 8.270 nan 0.000 0.465 9 Y N 0.754 121.178 120.300 0.207 0.000 2.524 9 Y HA 0.597 5.149 4.550 0.003 0.000 0.347 9 Y C -0.401 175.622 175.900 0.206 0.000 1.005 9 Y CA -0.997 57.183 58.100 0.133 0.000 1.025 9 Y CB 2.495 41.000 38.460 0.075 0.000 1.275 9 Y HN 0.392 nan 8.280 nan 0.000 0.460 10 I N 3.551 124.278 120.570 0.261 0.000 2.382 10 I HA 0.187 4.360 4.170 0.004 0.000 0.285 10 I C -1.163 175.074 176.117 0.200 0.000 1.007 10 I CA -0.594 60.836 61.300 0.216 0.000 1.142 10 I CB 1.112 39.153 38.000 0.069 0.000 1.289 10 I HN 0.474 nan 8.210 nan 0.000 0.453 11 F N 7.099 127.116 119.950 0.111 0.000 2.405 11 F HA 0.341 4.870 4.527 0.004 0.000 0.358 11 F C 0.748 176.576 175.800 0.048 0.000 1.151 11 F CA -0.442 57.625 58.000 0.112 0.000 1.161 11 F CB 0.252 39.355 39.000 0.172 0.000 1.245 11 F HN 0.351 nan 8.300 nan 0.000 0.545 12 R N 3.844 124.284 120.500 -0.101 0.000 2.347 12 R HA 0.200 4.543 4.340 0.004 0.000 0.304 12 R C 1.378 177.635 176.300 -0.072 0.000 1.072 12 R CA 0.236 56.276 56.100 -0.101 0.000 0.980 12 R CB 0.547 30.789 30.300 -0.097 0.000 0.986 12 R HN 0.906 nan 8.270 nan 0.000 0.448 13 G N 2.364 111.109 108.800 -0.091 0.000 2.527 13 G HA2 -0.280 3.682 3.960 0.004 0.000 0.219 13 G HA3 -0.280 3.682 3.960 0.004 0.000 0.219 13 G C 0.764 175.744 174.900 0.133 0.000 1.117 13 G CA 0.737 45.891 45.100 0.091 0.000 0.759 13 G HN 0.760 nan 8.290 nan 0.000 0.556 14 D N -0.193 120.226 120.400 0.030 0.000 2.340 14 D HA 0.029 4.672 4.640 0.004 0.000 0.220 14 D C 0.546 176.848 176.300 0.003 0.000 1.039 14 D CA 0.016 54.031 54.000 0.026 0.000 0.866 14 D CB 0.016 40.817 40.800 0.003 0.000 0.913 14 D HN 0.140 nan 8.370 nan 0.000 0.523 15 E N 0.728 120.897 120.200 -0.052 0.000 2.277 15 E HA 0.099 4.452 4.350 0.004 0.000 0.274 15 E C 0.396 176.990 176.600 -0.011 0.000 1.022 15 E CA -0.386 55.937 56.400 -0.128 0.000 0.853 15 E CB 1.547 31.017 29.700 -0.383 0.000 1.086 15 E HN -0.014 nan 8.360 nan 0.000 0.397 16 D N 0.604 121.010 120.400 0.010 0.000 2.103 16 D HA 0.032 4.674 4.640 0.004 0.000 0.199 16 D C 0.231 176.640 176.300 0.183 0.000 0.978 16 D CA 1.008 55.066 54.000 0.097 0.000 0.829 16 D CB 0.408 41.242 40.800 0.056 0.000 0.981 16 D HN 0.445 nan 8.370 nan 0.000 0.464 17 A N -0.279 122.584 122.820 0.072 0.000 2.587 17 A HA 0.576 4.899 4.320 0.004 0.000 0.293 17 A C -1.523 176.032 177.584 -0.048 0.000 1.087 17 A CA -0.576 51.555 52.037 0.157 0.000 0.692 17 A CB 1.396 20.477 19.000 0.134 0.000 1.291 17 A HN 0.119 nan 8.150 nan 0.000 0.407 18 L N 1.646 122.921 121.223 0.086 0.000 2.265 18 L HA 0.482 4.824 4.340 0.004 0.000 0.289 18 L C -0.493 176.376 176.870 -0.001 0.000 1.033 18 L CA -0.164 54.658 54.840 -0.030 0.000 0.814 18 L CB 1.370 43.495 42.059 0.110 0.000 1.203 18 L HN 0.794 nan 8.230 nan 0.000 0.423 19 T N 6.262 120.797 114.554 -0.032 0.000 2.743 19 T HA 0.494 4.847 4.350 0.004 0.000 0.293 19 T C 0.087 174.757 174.700 -0.051 0.000 0.945 19 T CA -0.091 61.985 62.100 -0.039 0.000 1.030 19 T CB 0.437 69.286 68.868 -0.031 0.000 0.912 19 T HN 0.352 nan 8.240 nan 0.000 0.483 20 I N 2.524 123.033 120.570 -0.102 0.000 2.648 20 I HA 0.507 4.680 4.170 0.004 0.000 0.304 20 I C 0.511 176.573 176.117 -0.090 0.000 1.009 20 I CA -0.908 60.313 61.300 -0.132 0.000 1.114 20 I CB 2.131 39.948 38.000 -0.306 0.000 1.293 20 I HN 0.465 nan 8.210 nan 0.000 0.449 21 T N 4.613 119.145 114.554 -0.037 0.000 2.864 21 T HA 0.449 4.801 4.350 0.004 0.000 0.299 21 T C -0.988 173.704 174.700 -0.015 0.000 1.011 21 T CA -0.611 61.466 62.100 -0.039 0.000 0.975 21 T CB 1.117 69.974 68.868 -0.019 0.000 0.962 21 T HN 0.444 nan 8.240 nan 0.000 0.448 22 V N 5.662 125.554 119.914 -0.036 0.000 2.481 22 V HA 0.866 4.988 4.120 0.004 0.000 0.286 22 V C 0.122 176.230 176.094 0.023 0.000 1.042 22 V CA 0.107 62.415 62.300 0.013 0.000 0.928 22 V CB 1.224 33.080 31.823 0.054 0.000 0.986 22 V HN 1.160 nan 8.190 nan 0.000 0.462 23 T N 2.927 117.494 114.554 0.022 0.000 2.932 23 T HA 0.485 4.837 4.350 0.004 0.000 0.289 23 T C -0.442 174.251 174.700 -0.012 0.000 1.039 23 T CA -0.767 61.339 62.100 0.011 0.000 1.024 23 T CB 1.512 70.380 68.868 0.000 0.000 1.090 23 T HN 0.806 nan 8.240 nan 0.000 0.496 24 N N 1.160 119.850 118.700 -0.018 0.000 2.444 24 N HA 0.247 4.989 4.740 0.004 0.000 0.262 24 N C 0.049 175.512 175.510 -0.077 0.000 0.974 24 N CA -0.813 52.190 53.050 -0.078 0.000 0.933 24 N CB 0.821 39.301 38.487 -0.012 0.000 1.137 24 N HN 0.792 nan 8.380 nan 0.000 0.498 25 N N 1.713 120.337 118.700 -0.127 0.000 2.270 25 N HA 0.077 4.820 4.740 0.004 0.000 0.198 25 N C 0.882 176.354 175.510 -0.063 0.000 1.117 25 N CA 0.585 53.588 53.050 -0.078 0.000 0.845 25 N CB -0.154 38.289 38.487 -0.073 0.000 0.980 25 N HN 0.503 nan 8.380 nan 0.000 0.486 26 D N 0.781 121.137 120.400 -0.073 0.000 2.078 26 D HA -0.020 4.622 4.640 0.004 0.000 0.193 26 D C 1.751 178.068 176.300 0.029 0.000 0.990 26 D CA 3.171 57.171 54.000 -0.001 0.000 0.827 26 D CB -0.776 40.079 40.800 0.091 0.000 0.975 26 D HN 0.553 nan 8.370 nan 0.000 0.451 27 K N -2.825 117.595 120.400 0.034 0.000 3.576 27 K HA -0.086 4.237 4.320 0.004 0.000 0.266 27 K C 1.738 178.367 176.600 0.047 0.000 0.969 27 K CA 2.686 58.994 56.287 0.035 0.000 1.137 27 K CB -2.410 30.104 32.500 0.024 0.000 1.294 27 K HN 1.587 nan 8.250 nan 0.000 0.536 28 E N -0.931 119.307 120.200 0.064 0.000 2.279 28 E HA 0.592 4.944 4.350 0.004 0.000 0.199 28 E C 1.575 178.225 176.600 0.083 0.000 0.893 28 E CA 1.663 58.102 56.400 0.064 0.000 0.978 28 E CB 0.040 29.774 29.700 0.057 0.000 0.964 28 E HN 1.829 nan 8.360 nan 0.000 0.486 29 R N 0.901 121.480 120.500 0.132 0.000 2.474 29 R HA 0.674 5.017 4.340 0.004 0.000 0.295 29 R C 0.425 176.868 176.300 0.238 0.000 0.980 29 R CA 0.075 56.265 56.100 0.150 0.000 0.934 29 R CB 0.338 30.722 30.300 0.140 0.000 1.101 29 R HN 0.614 nan 8.270 nan 0.000 0.469 30 T N 0.039 114.688 114.554 0.159 0.000 2.856 30 T HA 0.687 5.039 4.350 0.004 0.000 0.292 30 T C -0.575 174.251 174.700 0.209 0.000 0.980 30 T CA -0.281 61.938 62.100 0.198 0.000 1.091 30 T CB 0.146 69.079 68.868 0.108 0.000 0.936 30 T HN 0.325 nan 8.240 nan 0.000 0.503 31 F N 1.559 121.521 119.950 0.020 0.000 2.470 31 F HA 0.687 5.216 4.527 0.002 0.000 0.329 31 F C 1.099 176.882 175.800 -0.029 0.000 1.072 31 F CA -0.525 57.475 58.000 -0.000 0.000 0.989 31 F CB 1.768 40.773 39.000 0.008 0.000 1.193 31 F HN 0.950 nan 8.300 nan 0.000 0.481 32 G N -0.218 108.594 108.800 0.019 0.000 2.477 32 G HA2 0.581 4.543 3.960 0.004 0.000 0.304 32 G HA3 0.581 4.543 3.960 0.004 0.000 0.304 32 G C -0.756 174.035 174.900 -0.182 0.000 1.175 32 G CA -0.536 44.510 45.100 -0.090 0.000 0.907 32 G HN 0.926 nan 8.290 nan 0.000 0.509 33 G N -1.017 107.453 108.800 -0.550 0.000 2.733 33 G HA2 0.592 4.555 3.960 0.004 0.000 0.297 33 G HA3 0.592 4.555 3.960 0.004 0.000 0.297 33 G C -1.363 173.047 174.900 -0.817 0.000 1.422 33 G CA -0.499 44.061 45.100 -0.900 0.000 0.942 33 G HN 0.586 nan 8.290 nan 0.000 0.510 34 Q N -0.665 118.979 119.800 -0.260 0.000 2.289 34 Q HA 0.656 4.999 4.340 0.004 0.000 0.270 34 Q C -0.921 175.301 176.000 0.370 0.000 1.038 34 Q CA -0.817 55.052 55.803 0.111 0.000 0.812 34 Q CB 2.746 31.601 28.738 0.195 0.000 1.300 34 Q HN 0.910 nan 8.270 nan 0.000 0.427 35 A N 2.450 125.555 122.820 0.475 0.000 2.414 35 A HA 0.917 5.240 4.320 0.004 0.000 0.306 35 A C -1.813 176.037 177.584 0.444 0.000 1.054 35 A CA -0.420 51.822 52.037 0.342 0.000 0.724 35 A CB 0.868 20.029 19.000 0.269 0.000 1.267 35 A HN 0.771 nan 8.150 nan 0.000 0.418 36 W N 0.047 121.402 121.300 0.091 0.000 2.926 36 W HA 0.634 5.296 4.660 0.003 0.000 0.361 36 W C -2.501 174.072 176.519 0.090 0.000 1.195 36 W CA -0.935 56.457 57.345 0.079 0.000 1.177 36 W CB 0.592 30.094 29.460 0.070 0.000 1.453 36 W HN 0.558 nan 8.180 nan 0.000 0.571 37 V N 2.767 122.823 119.914 0.237 0.000 2.531 37 V HA 0.391 4.513 4.120 0.004 0.000 0.301 37 V C -0.926 175.356 176.094 0.313 0.000 1.034 37 V CA -0.445 61.943 62.300 0.146 0.000 0.865 37 V CB 1.350 33.249 31.823 0.126 0.000 0.995 37 V HN 0.555 nan 8.190 nan 0.000 0.424 38 D N 2.445 123.035 120.400 0.318 0.000 2.326 38 D HA 0.443 5.085 4.640 0.004 0.000 0.248 38 D C -0.194 176.302 176.300 0.327 0.000 1.001 38 D CA -0.517 53.702 54.000 0.366 0.000 0.961 38 D CB 1.333 42.393 40.800 0.434 0.000 1.183 38 D HN 0.528 nan 8.370 nan 0.000 0.502 39 N N -0.284 118.577 118.700 0.267 0.000 2.327 39 N HA 0.199 4.942 4.740 0.004 0.000 0.257 39 N C 0.373 175.958 175.510 0.125 0.000 1.281 39 N CA -0.609 52.532 53.050 0.152 0.000 0.942 39 N CB 0.709 39.265 38.487 0.115 0.000 1.199 39 N HN 0.256 nan 8.380 nan 0.000 0.532 46 R N -0.201 120.312 120.500 0.021 0.000 5.568 46 R HA 0.221 4.564 4.340 0.004 0.000 0.210 46 R C -3.333 172.961 176.300 -0.009 0.000 0.784 46 R CA -0.074 56.024 56.100 -0.002 0.000 1.163 46 R CB -3.188 27.103 30.300 -0.015 0.000 1.455 46 R HN 0.841 nan 8.270 nan 0.000 0.593 47 P HA 0.458 nan 4.420 nan 0.000 0.275 47 P C 0.625 177.826 177.300 -0.166 0.000 1.228 47 P CA 0.590 63.643 63.100 -0.078 0.000 0.786 47 P CB 1.536 33.181 31.700 -0.092 0.000 0.927 48 T N -1.625 112.792 114.554 -0.227 0.000 3.425 48 T HA 0.326 4.679 4.350 0.004 0.000 0.225 48 T C 0.006 174.176 174.700 -0.883 0.000 0.992 48 T CA 0.054 61.834 62.100 -0.535 0.000 1.174 48 T CB -0.130 68.520 68.868 -0.364 0.000 1.240 48 T HN 0.155 nan 8.240 nan 0.000 0.350 49 F N 0.503 120.253 119.950 -0.334 0.000 2.611 49 F HA 0.824 5.354 4.527 0.005 0.000 0.324 49 F C -0.735 174.985 175.800 -0.133 0.000 1.061 49 F CA -1.302 56.519 58.000 -0.299 0.000 0.954 49 F CB 2.365 41.137 39.000 -0.379 0.000 1.301 49 F HN 0.053 nan 8.300 nan 0.000 0.482 50 V N 1.923 121.899 119.914 0.103 0.000 2.760 50 V HA 0.570 4.693 4.120 0.004 0.000 0.309 50 V C -1.175 174.978 176.094 0.097 0.000 1.077 50 V CA -0.840 61.512 62.300 0.087 0.000 0.910 50 V CB 2.346 34.193 31.823 0.040 0.000 1.008 50 V HN 0.520 nan 8.190 nan 0.000 0.424 51 V N 3.499 123.479 119.914 0.109 0.000 2.398 51 V HA 0.699 4.822 4.120 0.004 0.000 0.286 51 V C 0.139 176.285 176.094 0.087 0.000 1.026 51 V CA -0.474 61.879 62.300 0.089 0.000 0.868 51 V CB 1.735 33.617 31.823 0.098 0.000 0.982 51 V HN 0.998 nan 8.190 nan 0.000 0.443 52 T N 3.200 117.785 114.554 0.051 0.000 2.824 52 T HA 0.619 4.972 4.350 0.004 0.000 0.282 52 T C -2.808 171.887 174.700 -0.009 0.000 0.993 52 T CA -2.141 59.984 62.100 0.043 0.000 0.967 52 T CB 2.183 71.073 68.868 0.038 0.000 0.960 52 T HN 0.488 nan 8.240 nan 0.000 0.441 53 P HA 0.273 nan 4.420 nan 0.000 0.275 53 P C 0.553 177.978 177.300 0.208 0.000 1.228 53 P CA -0.384 62.774 63.100 0.097 0.000 0.786 53 P CB 1.162 32.941 31.700 0.131 0.000 0.927 54 S N 0.495 116.320 115.700 0.208 0.000 2.357 54 S HA 0.026 4.499 4.470 0.004 0.000 0.221 54 S C 1.124 175.910 174.600 0.309 0.000 1.031 54 S CA 1.088 59.435 58.200 0.245 0.000 0.982 54 S CB -0.612 62.683 63.200 0.157 0.000 0.853 54 S HN 0.644 nan 8.310 nan 0.000 0.458 55 F N 1.267 121.365 119.950 0.246 0.000 2.523 55 F HA 0.795 5.325 4.527 0.004 0.000 0.329 55 F C -0.401 175.574 175.800 0.292 0.000 1.061 55 F CA -1.924 56.161 58.000 0.142 0.000 0.967 55 F CB 0.447 39.476 39.000 0.048 0.000 1.218 55 F HN 0.257 nan 8.300 nan 0.000 0.480 56 F N -0.935 119.050 119.950 0.059 0.000 2.944 56 F HA 0.715 5.244 4.527 0.004 0.000 0.324 56 F C -0.896 174.942 175.800 0.062 0.000 1.151 56 F CA -1.314 56.718 58.000 0.054 0.000 0.883 56 F CB 0.651 39.683 39.000 0.052 0.000 1.341 56 F HN 1.130 nan 8.300 nan 0.000 0.456 57 K N 0.298 120.873 120.400 0.292 0.000 2.464 57 K HA 0.883 5.205 4.320 0.004 0.000 0.253 57 K C -2.143 174.613 176.600 0.260 0.000 0.933 57 K CA -0.496 55.900 56.287 0.182 0.000 0.801 57 K CB 1.787 34.347 32.500 0.100 0.000 1.271 57 K HN 1.229 nan 8.250 nan 0.000 0.430 58 V N 1.752 121.804 119.914 0.231 0.000 2.483 58 V HA 0.736 4.859 4.120 0.004 0.000 0.297 58 V C 0.563 176.752 176.094 0.158 0.000 1.027 58 V CA -1.177 61.243 62.300 0.202 0.000 0.855 58 V CB 0.823 32.778 31.823 0.220 0.000 0.995 58 V HN 1.189 nan 8.190 nan 0.000 0.424 59 K N 5.438 125.907 120.400 0.115 0.000 2.276 59 K HA 0.482 4.805 4.320 0.004 0.000 0.259 59 K C -2.641 174.014 176.600 0.092 0.000 1.001 59 K CA -1.264 55.080 56.287 0.095 0.000 0.927 59 K CB -0.596 31.945 32.500 0.068 0.000 0.969 59 K HN 0.594 nan 8.250 nan 0.000 0.490 60 P HA 0.018 nan 4.420 nan 0.000 0.265 60 P C -0.126 177.202 177.300 0.046 0.000 1.193 60 P CA 0.345 63.489 63.100 0.074 0.000 0.765 60 P CB 0.245 31.987 31.700 0.070 0.000 0.823 61 N N -0.216 118.502 118.700 0.030 0.000 2.732 61 N HA -0.176 4.567 4.740 0.004 0.000 0.250 61 N C 0.675 176.199 175.510 0.023 0.000 1.097 61 N CA 0.802 53.864 53.050 0.019 0.000 0.812 61 N CB -0.753 37.745 38.487 0.018 0.000 1.148 61 N HN 0.622 nan 8.380 nan 0.000 0.572 62 G N -0.256 108.565 108.800 0.035 0.000 2.557 62 G HA2 0.548 4.510 3.960 0.004 0.000 0.292 62 G HA3 0.548 4.510 3.960 0.004 0.000 0.292 62 G C -0.319 174.602 174.900 0.035 0.000 1.237 62 G CA -0.127 44.996 45.100 0.039 0.000 0.978 62 G HN 0.214 nan 8.290 nan 0.000 0.498 63 Q N -1.461 118.358 119.800 0.032 0.000 2.501 63 Q HA 0.543 4.886 4.340 0.004 0.000 0.288 63 Q C -1.479 174.525 176.000 0.006 0.000 1.051 63 Q CA -0.822 54.992 55.803 0.019 0.000 0.788 63 Q CB 2.624 31.365 28.738 0.005 0.000 1.469 63 Q HN 0.493 nan 8.270 nan 0.000 0.416 64 Q N 0.442 120.223 119.800 -0.031 0.000 2.320 64 Q HA 0.403 4.745 4.340 0.004 0.000 0.272 64 Q C -1.764 174.138 176.000 -0.163 0.000 1.023 64 Q CA -0.442 55.299 55.803 -0.104 0.000 0.855 64 Q CB 2.209 30.853 28.738 -0.157 0.000 1.367 64 Q HN 0.691 nan 8.270 nan 0.000 0.406 65 T N 1.975 116.436 114.554 -0.155 0.000 2.829 65 T HA 0.761 5.114 4.350 0.004 0.000 0.282 65 T C -0.083 174.497 174.700 -0.200 0.000 0.990 65 T CA -0.756 61.256 62.100 -0.145 0.000 1.028 65 T CB 0.491 69.308 68.868 -0.085 0.000 0.951 65 T HN 0.519 nan 8.240 nan 0.000 0.460 66 L N 2.037 123.145 121.223 -0.192 0.000 2.346 66 L HA 0.612 4.955 4.340 0.004 0.000 0.274 66 L C 0.435 177.249 176.870 -0.093 0.000 1.007 66 L CA -1.237 53.497 54.840 -0.177 0.000 0.818 66 L CB 1.824 43.759 42.059 -0.207 0.000 1.284 66 L HN 0.499 nan 8.230 nan 0.000 0.424 67 R N 2.636 123.109 120.500 -0.046 0.000 2.265 67 R HA 0.571 4.914 4.340 0.004 0.000 0.319 67 R C -0.774 175.551 176.300 0.042 0.000 1.006 67 R CA -0.474 55.630 56.100 0.007 0.000 0.880 67 R CB 1.514 31.830 30.300 0.026 0.000 1.077 67 R HN 0.535 nan 8.270 nan 0.000 0.454 68 I N 4.793 125.418 120.570 0.093 0.000 2.306 68 I HA 0.286 4.459 4.170 0.004 0.000 0.288 68 I C 0.842 177.143 176.117 0.306 0.000 1.036 68 I CA -0.246 61.147 61.300 0.154 0.000 1.221 68 I CB 0.917 38.983 38.000 0.111 0.000 1.385 68 I HN 0.530 nan 8.210 nan 0.000 0.472 72 S N 0.717 116.188 115.700 -0.380 0.000 2.550 72 S HA 0.398 4.870 4.470 0.004 0.000 0.274 72 S C -0.564 173.854 174.600 -0.304 0.000 1.110 72 S CA 0.292 58.303 58.200 -0.314 0.000 1.013 72 S CB 0.520 63.516 63.200 -0.340 0.000 1.152 72 S HN 0.404 nan 8.310 nan 0.000 0.450 73 D N 1.995 122.280 120.400 -0.192 0.000 2.352 73 D HA 0.132 4.774 4.640 0.004 0.000 0.232 73 D C 0.969 177.194 176.300 -0.123 0.000 1.055 73 D CA 0.842 54.756 54.000 -0.142 0.000 0.891 73 D CB -0.731 40.018 40.800 -0.085 0.000 0.897 73 D HN 0.772 nan 8.370 nan 0.000 0.529 74 H N 0.580 119.562 119.070 -0.146 0.000 2.483 74 H HA 0.554 5.113 4.556 0.004 0.000 0.224 74 H C -0.453 174.804 175.328 -0.119 0.000 1.690 74 H CA -0.716 55.268 56.048 -0.107 0.000 1.217 74 H CB -0.116 29.593 29.762 -0.088 0.000 1.619 74 H HN 0.088 nan 8.280 nan 0.000 0.528 75 L N 1.861 123.008 121.223 -0.127 0.000 2.385 75 L HA 0.442 4.785 4.340 0.004 0.000 0.273 75 L C -2.465 174.402 176.870 -0.006 0.000 0.990 75 L CA -1.838 52.927 54.840 -0.125 0.000 0.821 75 L CB 2.345 44.187 42.059 -0.361 0.000 1.279 75 L HN 0.394 nan 8.230 nan 0.000 0.412 76 P HA 0.092 nan 4.420 nan 0.000 0.260 76 P C 0.185 177.552 177.300 0.112 0.000 1.172 76 P CA 0.352 63.487 63.100 0.058 0.000 0.760 76 P CB 0.341 32.071 31.700 0.049 0.000 0.773 77 K N 1.912 122.354 120.400 0.069 0.000 2.372 77 K HA 0.042 4.365 4.320 0.004 0.000 0.200 77 K C 0.631 177.243 176.600 0.020 0.000 1.022 77 K CA 0.681 57.015 56.287 0.079 0.000 1.125 77 K CB -0.366 32.171 32.500 0.061 0.000 0.855 77 K HN 0.688 nan 8.250 nan 0.000 0.524 78 D N -0.439 119.956 120.400 -0.008 0.000 2.500 78 D HA 0.059 4.701 4.640 0.004 0.000 0.218 78 D C 0.214 176.451 176.300 -0.106 0.000 1.140 78 D CA 0.180 54.149 54.000 -0.051 0.000 0.830 78 D CB 0.120 40.896 40.800 -0.040 0.000 1.055 78 D HN 0.541 nan 8.370 nan 0.000 0.512 79 K N -0.168 120.176 120.400 -0.094 0.000 2.546 79 K HA 0.424 4.746 4.320 0.004 0.000 0.264 79 K C -0.735 175.804 176.600 -0.101 0.000 0.937 79 K CA -0.809 55.383 56.287 -0.157 0.000 0.833 79 K CB 2.038 34.460 32.500 -0.129 0.000 1.378 79 K HN -0.274 nan 8.250 nan 0.000 0.432 80 E N 1.166 121.265 120.200 -0.169 0.000 2.437 80 E HA 0.082 4.434 4.350 0.004 0.000 0.263 80 E C -0.493 176.125 176.600 0.030 0.000 1.030 80 E CA 0.346 56.729 56.400 -0.028 0.000 0.934 80 E CB 0.832 30.515 29.700 -0.029 0.000 0.943 80 E HN 0.667 nan 8.360 nan 0.000 0.444 81 S N 0.173 115.952 115.700 0.132 0.000 2.627 81 S HA 0.682 5.154 4.470 0.004 0.000 0.283 81 S C -0.517 173.984 174.600 -0.166 0.000 1.127 81 S CA -1.042 57.144 58.200 -0.024 0.000 0.863 81 S CB 1.483 64.705 63.200 0.036 0.000 1.121 81 S HN 0.263 nan 8.310 nan 0.000 0.479 82 V N -0.268 119.270 119.914 -0.627 0.000 3.019 82 V HA 0.809 4.932 4.120 0.004 0.000 0.317 82 V C -1.501 173.778 176.094 -1.358 0.000 1.094 82 V CA -0.913 60.870 62.300 -0.862 0.000 1.000 82 V CB 0.668 31.924 31.823 -0.945 0.000 1.060 82 V HN 0.996 nan 8.190 nan 0.000 0.443 83 Y N -1.392 118.590 120.300 -0.530 0.000 2.597 83 Y HA 0.534 5.087 4.550 0.004 0.000 0.340 83 Y C -1.182 174.433 175.900 -0.476 0.000 1.097 83 Y CA -0.928 56.928 58.100 -0.408 0.000 1.037 83 Y CB 1.715 40.087 38.460 -0.147 0.000 1.305 83 Y HN 0.678 nan 8.280 nan 0.000 0.463 84 W N 3.567 124.893 121.300 0.044 0.000 2.332 84 W HA 0.527 5.192 4.660 0.008 0.000 0.306 84 W C -0.701 175.756 176.519 -0.103 0.000 1.149 84 W CA -0.588 56.731 57.345 -0.043 0.000 1.271 84 W CB 1.006 30.444 29.460 -0.038 0.000 1.243 84 W HN 0.206 nan 8.180 nan 0.000 0.459 85 L N 5.870 127.170 121.223 0.128 0.000 2.281 85 L HA 0.358 4.701 4.340 0.004 0.000 0.285 85 L C -0.384 176.372 176.870 -0.190 0.000 1.074 85 L CA -0.065 54.736 54.840 -0.065 0.000 0.817 85 L CB 0.018 42.050 42.059 -0.044 0.000 1.168 85 L HN 0.351 nan 8.230 nan 0.000 0.434 86 N N 6.107 124.491 118.700 -0.527 0.000 2.362 86 N HA 0.422 5.165 4.740 0.004 0.000 0.298 86 N C -1.515 173.631 175.510 -0.606 0.000 1.048 86 N CA -0.556 52.013 53.050 -0.801 0.000 0.858 86 N CB 2.533 39.919 38.487 -1.834 0.000 1.218 86 N HN 0.568 nan 8.380 nan 0.000 0.488 87 L N 2.467 123.498 121.223 -0.319 0.000 2.372 87 L HA 0.291 4.633 4.340 0.004 0.000 0.273 87 L C -1.002 175.866 176.870 -0.003 0.000 0.989 87 L CA -0.536 54.254 54.840 -0.084 0.000 0.841 87 L CB 1.662 43.722 42.059 0.002 0.000 1.225 87 L HN 0.514 nan 8.230 nan 0.000 0.414 88 Q N 3.632 123.496 119.800 0.107 0.000 2.368 88 Q HA 0.267 4.609 4.340 0.004 0.000 0.263 88 Q C -0.929 175.126 176.000 0.093 0.000 1.009 88 Q CA -0.629 55.264 55.803 0.150 0.000 0.818 88 Q CB 1.268 30.182 28.738 0.294 0.000 1.239 88 Q HN 0.605 nan 8.270 nan 0.000 0.464 89 D N 3.219 123.687 120.400 0.112 0.000 2.264 89 D HA 0.248 4.891 4.640 0.004 0.000 0.249 89 D C -0.508 175.884 176.300 0.154 0.000 1.070 89 D CA -0.208 53.897 54.000 0.176 0.000 0.912 89 D CB 0.939 41.919 40.800 0.299 0.000 1.193 89 D HN 0.566 nan 8.370 nan 0.000 0.427 90 I N 1.832 122.459 120.570 0.095 0.000 2.428 90 I HA 0.204 4.377 4.170 0.004 0.000 0.279 90 I C -2.182 173.750 176.117 -0.308 0.000 1.040 90 I CA -2.150 59.112 61.300 -0.063 0.000 1.171 90 I CB 1.729 39.675 38.000 -0.090 0.000 1.312 90 I HN 0.144 nan 8.210 nan 0.000 0.470 91 P HA 0.154 nan 4.420 nan 0.000 0.269 91 P C -2.512 174.465 177.300 -0.539 0.000 1.217 91 P CA -0.869 61.690 63.100 -0.901 0.000 0.783 91 P CB -0.292 31.158 31.700 -0.417 0.000 0.898 92 P HA 0.161 nan 4.420 nan 0.000 0.277 92 P C -0.386 176.811 177.300 -0.173 0.000 1.276 92 P CA -0.309 62.632 63.100 -0.266 0.000 0.788 92 P CB 0.104 31.681 31.700 -0.206 0.000 1.114 93 A N 0.353 123.106 122.820 -0.111 0.000 2.445 93 A HA 0.265 4.587 4.320 0.004 0.000 0.242 93 A C -0.036 177.510 177.584 -0.064 0.000 1.075 93 A CA -0.248 51.743 52.037 -0.077 0.000 0.777 93 A CB -0.704 18.263 19.000 -0.055 0.000 1.013 93 A HN 0.489 nan 8.150 nan 0.000 0.493 94 L N 1.967 123.161 121.223 -0.049 0.000 2.281 94 L HA 0.180 4.523 4.340 0.004 0.000 0.285 94 L C 0.365 177.220 176.870 -0.024 0.000 1.074 94 L CA -0.386 54.434 54.840 -0.034 0.000 0.817 94 L CB 1.006 43.050 42.059 -0.026 0.000 1.168 94 L HN 0.792 nan 8.230 nan 0.000 0.434 95 E N 2.935 123.123 120.200 -0.019 0.000 2.328 95 E HA 0.362 4.715 4.350 0.004 0.000 0.265 95 E C 0.688 177.282 176.600 -0.010 0.000 1.057 95 E CA 0.562 56.955 56.400 -0.013 0.000 0.916 95 E CB 0.634 30.329 29.700 -0.009 0.000 0.993 95 E HN 0.938 nan 8.360 nan 0.000 0.446 96 G N 3.054 111.848 108.800 -0.010 0.000 2.645 96 G HA2 -0.278 3.684 3.960 0.004 0.000 0.246 96 G HA3 -0.278 3.684 3.960 0.004 0.000 0.246 96 G C 0.530 175.424 174.900 -0.009 0.000 1.322 96 G CA -0.257 44.838 45.100 -0.008 0.000 0.898 96 G HN 1.287 nan 8.290 nan 0.000 0.573 97 S N -0.589 115.107 115.700 -0.006 0.000 2.625 97 S HA 0.874 5.346 4.470 0.004 0.000 0.262 97 S C 1.083 175.680 174.600 -0.005 0.000 1.223 97 S CA 0.838 59.034 58.200 -0.006 0.000 0.993 97 S CB 1.267 64.464 63.200 -0.004 0.000 1.051 97 S HN 2.943 nan 8.310 nan 0.000 0.562 98 G N -0.670 108.128 108.800 -0.004 0.000 2.280 98 G HA2 0.145 4.108 3.960 0.004 0.000 0.277 98 G HA3 0.145 4.108 3.960 0.004 0.000 0.277 98 G C -1.512 173.387 174.900 -0.002 0.000 1.288 98 G CA -0.511 44.588 45.100 -0.002 0.000 1.075 98 G HN 0.892 nan 8.290 nan 0.000 0.480 99 I N 0.971 121.541 120.570 0.001 0.000 2.545 99 I HA 0.644 4.816 4.170 0.004 0.000 0.292 99 I C 0.315 176.434 176.117 0.004 0.000 1.040 99 I CA -0.844 60.457 61.300 0.003 0.000 1.068 99 I CB 1.881 39.885 38.000 0.007 0.000 1.251 99 I HN 1.046 nan 8.210 nan 0.000 0.424 100 A N 5.783 128.603 122.820 -0.000 0.000 2.318 100 A HA 0.823 5.146 4.320 0.004 0.000 0.317 100 A C -0.311 177.283 177.584 0.017 0.000 1.159 100 A CA -0.513 51.524 52.037 -0.000 0.000 0.799 100 A CB 1.323 20.304 19.000 -0.031 0.000 1.194 100 A HN 0.677 nan 8.150 nan 0.000 0.479 101 V N 1.190 121.132 119.914 0.047 0.000 2.407 101 V HA 0.756 4.878 4.120 0.004 0.000 0.278 101 V C 0.395 176.550 176.094 0.100 0.000 1.037 101 V CA -0.100 62.240 62.300 0.066 0.000 0.900 101 V CB 1.030 32.897 31.823 0.074 0.000 0.983 101 V HN 1.563 nan 8.190 nan 0.000 0.459 102 A N 5.685 128.553 122.820 0.081 0.000 2.343 102 A HA 0.884 5.206 4.320 0.004 0.000 0.308 102 A C -0.780 176.858 177.584 0.089 0.000 1.092 102 A CA -0.492 51.608 52.037 0.106 0.000 0.751 102 A CB 0.956 19.994 19.000 0.063 0.000 1.203 102 A HN 0.924 nan 8.150 nan 0.000 0.452 103 L N 2.352 123.638 121.223 0.104 0.000 2.307 103 L HA 0.610 4.952 4.340 0.004 0.000 0.284 103 L C 0.544 177.452 176.870 0.062 0.000 1.023 103 L CA -0.578 54.301 54.840 0.066 0.000 0.810 103 L CB 1.582 43.670 42.059 0.048 0.000 1.231 103 L HN 0.732 nan 8.230 nan 0.000 0.423 104 R N 1.519 122.046 120.500 0.044 0.000 2.338 104 R HA 0.443 4.786 4.340 0.004 0.000 0.317 104 R C -0.710 175.584 176.300 -0.010 0.000 0.968 104 R CA -0.288 55.831 56.100 0.032 0.000 0.849 104 R CB 1.817 32.151 30.300 0.057 0.000 1.128 104 R HN 0.722 nan 8.270 nan 0.000 0.448 105 T N 2.164 116.700 114.554 -0.031 0.000 2.797 105 T HA 0.343 4.695 4.350 0.004 0.000 0.279 105 T C -0.657 173.993 174.700 -0.084 0.000 0.991 105 T CA -0.703 61.373 62.100 -0.040 0.000 0.979 105 T CB 1.107 69.972 68.868 -0.004 0.000 0.943 105 T HN 0.474 nan 8.240 nan 0.000 0.444 106 K N 4.861 125.206 120.400 -0.091 0.000 2.358 106 K HA 0.580 4.903 4.320 0.004 0.000 0.260 106 K C -1.143 175.482 176.600 0.042 0.000 0.956 106 K CA -0.741 55.475 56.287 -0.119 0.000 0.834 106 K CB 0.897 33.203 32.500 -0.325 0.000 1.102 106 K HN 0.651 nan 8.250 nan 0.000 0.431 107 L N 2.106 123.438 121.223 0.181 0.000 2.381 107 L HA 0.375 4.718 4.340 0.004 0.000 0.268 107 L C -0.157 176.928 176.870 0.358 0.000 0.997 107 L CA -1.272 53.733 54.840 0.274 0.000 0.818 107 L CB 1.911 44.114 42.059 0.240 0.000 1.310 107 L HN 0.283 nan 8.230 nan 0.000 0.416 108 K N 2.236 122.812 120.400 0.294 0.000 2.447 108 K HA 0.210 4.532 4.320 0.004 0.000 0.281 108 K C -0.429 176.185 176.600 0.024 0.000 1.031 108 K CA -0.293 55.982 56.287 -0.019 0.000 1.019 108 K CB 0.681 33.166 32.500 -0.026 0.000 0.918 108 K HN 0.392 nan 8.250 nan 0.000 0.476 109 L N 4.522 125.642 121.223 -0.172 0.000 2.345 109 L HA 0.533 4.876 4.340 0.004 0.000 0.274 109 L C -1.285 175.542 176.870 -0.071 0.000 0.999 109 L CA -0.463 54.367 54.840 -0.016 0.000 0.849 109 L CB 0.293 42.303 42.059 -0.081 0.000 1.220 109 L HN 0.520 nan 8.230 nan 0.000 0.422 110 F N 4.359 124.372 119.950 0.104 0.000 2.385 110 F HA 0.372 4.900 4.527 0.003 0.000 0.336 110 F C -0.430 175.527 175.800 0.261 0.000 1.100 110 F CA -0.153 57.932 58.000 0.142 0.000 1.116 110 F CB 0.952 39.996 39.000 0.074 0.000 1.166 110 F HN 0.409 nan 8.300 nan 0.000 0.511 111 Y N 3.394 123.920 120.300 0.377 0.000 2.334 111 Y HA 0.465 5.017 4.550 0.004 0.000 0.336 111 Y C -0.430 175.640 175.900 0.285 0.000 0.960 111 Y CA -1.227 57.098 58.100 0.375 0.000 1.164 111 Y CB 0.851 39.591 38.460 0.466 0.000 1.155 111 Y HN 0.599 nan 8.280 nan 0.000 0.478 112 R N 8.642 128.989 120.500 -0.254 0.000 2.239 112 R HA 0.437 4.779 4.340 0.004 0.000 0.332 112 R C -2.641 173.339 176.300 -0.533 0.000 0.988 112 R CA -2.007 53.934 56.100 -0.265 0.000 0.859 112 R CB 0.705 30.971 30.300 -0.057 0.000 1.148 112 R HN 0.460 nan 8.270 nan 0.000 0.482 113 P HA -0.076 nan 4.420 nan 0.000 0.275 113 P C 0.189 177.407 177.300 -0.137 0.000 1.262 113 P CA 0.519 63.455 63.100 -0.273 0.000 0.834 113 P CB 0.542 32.217 31.700 -0.042 0.000 1.098 114 K N -0.830 119.552 120.400 -0.029 0.000 2.393 114 K HA 0.290 4.613 4.320 0.004 0.000 0.193 114 K C 1.843 178.443 176.600 0.001 0.000 1.026 114 K CA 1.239 57.524 56.287 -0.004 0.000 1.064 114 K CB -1.081 31.436 32.500 0.029 0.000 0.833 114 K HN 0.483 nan 8.250 nan 0.000 0.521 115 A N 0.100 122.916 122.820 -0.007 0.000 2.132 115 A HA 0.317 4.640 4.320 0.004 0.000 0.213 115 A C 1.856 179.441 177.584 0.001 0.000 1.154 115 A CA 0.665 52.700 52.037 -0.003 0.000 0.753 115 A CB 0.029 19.022 19.000 -0.012 0.000 0.826 115 A HN 0.354 nan 8.150 nan 0.000 0.469 116 L N -0.424 120.793 121.223 -0.010 0.000 2.693 116 L HA 0.223 4.566 4.340 0.004 0.000 0.235 116 L C 1.597 178.566 176.870 0.165 0.000 1.127 116 L CA -0.094 54.780 54.840 0.056 0.000 0.914 116 L CB -0.026 41.938 42.059 -0.159 0.000 1.193 116 L HN 0.306 nan 8.230 nan 0.000 0.502 117 L N 1.094 122.358 121.223 0.070 0.000 2.079 117 L HA -0.191 4.151 4.340 0.004 0.000 0.210 117 L C 2.413 179.311 176.870 0.046 0.000 1.081 117 L CA 1.999 56.869 54.840 0.050 0.000 0.752 117 L CB -0.413 41.655 42.059 0.015 0.000 0.896 117 L HN 0.483 nan 8.230 nan 0.000 0.433 118 E N -0.457 119.770 120.200 0.046 0.000 2.558 118 E HA 0.309 4.662 4.350 0.004 0.000 0.205 118 E C 1.390 177.991 176.600 0.002 0.000 1.006 118 E CA 0.481 56.891 56.400 0.016 0.000 0.961 118 E CB 0.259 29.966 29.700 0.012 0.000 1.044 118 E HN 0.460 nan 8.360 nan 0.000 0.465 119 G N -0.461 108.355 108.800 0.027 0.000 3.159 119 G HA2 0.014 3.977 3.960 0.004 0.000 0.232 119 G HA3 0.014 3.977 3.960 0.004 0.000 0.232 119 G C 1.559 176.280 174.900 -0.299 0.000 1.116 119 G CA 0.192 45.279 45.100 -0.022 0.000 0.767 119 G HN 0.215 nan 8.290 nan 0.000 0.547 120 R N 0.905 121.149 120.500 -0.426 0.000 2.073 120 R HA -0.024 4.319 4.340 0.004 0.000 0.234 120 R C 1.583 177.606 176.300 -0.462 0.000 1.134 120 R CA 1.222 56.887 56.100 -0.724 0.000 0.952 120 R CB -0.521 29.522 30.300 -0.428 0.000 0.850 120 R HN 0.351 nan 8.270 nan 0.000 0.433 121 K N 0.639 120.873 120.400 -0.277 0.000 2.466 121 K HA 0.123 4.445 4.320 0.004 0.000 0.278 121 K C 0.875 177.223 176.600 -0.420 0.000 1.048 121 K CA 0.791 56.935 56.287 -0.237 0.000 1.088 121 K CB -1.096 31.357 32.500 -0.079 0.000 0.884 121 K HN 0.514 nan 8.250 nan 0.000 0.478 122 G N 0.746 108.993 108.800 -0.922 0.000 2.155 122 G HA2 -0.061 3.902 3.960 0.004 0.000 0.257 122 G HA3 -0.061 3.902 3.960 0.004 0.000 0.257 122 G C 1.376 175.828 174.900 -0.748 0.000 0.983 122 G CA 1.051 45.366 45.100 -1.308 0.000 0.676 122 G HN 1.976 nan 8.290 nan 0.000 0.528 123 A N -0.062 122.433 122.820 -0.543 0.000 1.978 123 A HA 0.088 4.410 4.320 0.004 0.000 0.220 123 A C 1.966 179.434 177.584 -0.193 0.000 1.170 123 A CA 2.199 54.111 52.037 -0.208 0.000 0.636 123 A CB -0.336 18.620 19.000 -0.072 0.000 0.810 123 A HN 0.606 nan 8.150 nan 0.000 0.448 124 E N 0.320 120.147 120.200 -0.621 0.000 2.284 124 E HA -0.212 4.141 4.350 0.004 0.000 0.200 124 E C 1.695 178.096 176.600 -0.331 0.000 1.008 124 E CA 1.510 57.440 56.400 -0.784 0.000 0.829 124 E CB -0.262 28.900 29.700 -0.897 0.000 0.744 124 E HN 0.780 nan 8.360 nan 0.000 0.491 125 E N -0.639 119.413 120.200 -0.246 0.000 2.338 125 E HA -0.067 4.286 4.350 0.004 0.000 0.197 125 E C 1.778 178.358 176.600 -0.035 0.000 1.007 125 E CA 0.763 57.119 56.400 -0.074 0.000 0.849 125 E CB -0.026 29.655 29.700 -0.031 0.000 0.774 125 E HN 0.337 nan 8.360 nan 0.000 0.506 126 G N 0.775 109.556 108.800 -0.032 0.000 2.985 126 G HA2 0.071 4.033 3.960 0.004 0.000 0.209 126 G HA3 0.071 4.033 3.960 0.004 0.000 0.209 126 G C 0.538 175.467 174.900 0.049 0.000 1.165 126 G CA -0.326 44.788 45.100 0.023 0.000 0.776 126 G HN 0.032 nan 8.290 nan 0.000 0.541 127 I N 2.218 122.809 120.570 0.035 0.000 2.529 127 I HA 0.222 4.394 4.170 0.004 0.000 0.284 127 I C 0.279 176.436 176.117 0.066 0.000 1.082 127 I CA -0.068 61.279 61.300 0.078 0.000 1.406 127 I CB 1.353 39.406 38.000 0.088 0.000 1.405 127 I HN 0.085 nan 8.210 nan 0.000 0.548 128 S N 6.973 122.720 115.700 0.079 0.000 2.568 128 S HA 0.744 5.216 4.470 0.004 0.000 0.293 128 S C -0.575 174.069 174.600 0.073 0.000 1.089 128 S CA -1.056 57.181 58.200 0.061 0.000 0.945 128 S CB 1.848 65.076 63.200 0.047 0.000 1.077 128 S HN 0.536 nan 8.310 nan 0.000 0.485 129 L N 0.407 121.664 121.223 0.057 0.000 2.317 129 L HA 0.750 5.092 4.340 0.004 0.000 0.281 129 L C -0.574 176.323 176.870 0.044 0.000 1.024 129 L CA -0.725 54.150 54.840 0.057 0.000 0.810 129 L CB 1.146 43.233 42.059 0.047 0.000 1.240 129 L HN 0.971 nan 8.230 nan 0.000 0.427 130 Q N 2.022 121.849 119.800 0.045 0.000 2.416 130 Q HA 0.545 4.888 4.340 0.004 0.000 0.281 130 Q C -1.360 174.659 176.000 0.032 0.000 1.067 130 Q CA -0.797 55.027 55.803 0.035 0.000 0.809 130 Q CB 2.129 30.887 28.738 0.033 0.000 1.418 130 Q HN 0.690 nan 8.270 nan 0.000 0.411 131 S N 0.749 116.465 115.700 0.026 0.000 2.632 131 S HA 0.558 5.030 4.470 0.004 0.000 0.267 131 S C -0.416 174.198 174.600 0.022 0.000 1.276 131 S CA -0.621 57.593 58.200 0.023 0.000 0.998 131 S CB 0.613 63.824 63.200 0.018 0.000 0.953 131 S HN 0.416 nan 8.310 nan 0.000 0.547 132 R N 0.427 120.940 120.500 0.021 0.000 2.837 132 R HA 0.340 4.683 4.340 0.004 0.000 0.271 132 R C -2.320 173.990 176.300 0.016 0.000 0.993 132 R CA -2.095 54.017 56.100 0.019 0.000 0.931 132 R CB 0.210 30.523 30.300 0.022 0.000 1.206 132 R HN 0.300 nan 8.270 nan 0.000 0.474 133 P HA -0.091 nan 4.420 nan 0.000 0.225 133 P C 0.432 177.740 177.300 0.013 0.000 1.148 133 P CA 0.869 63.976 63.100 0.012 0.000 0.779 133 P CB 0.364 32.071 31.700 0.011 0.000 0.780 134 D N -0.514 119.895 120.400 0.014 0.000 2.154 134 D HA -0.173 4.470 4.640 0.004 0.000 0.190 134 D C 1.885 178.193 176.300 0.013 0.000 1.003 134 D CA 2.327 56.336 54.000 0.015 0.000 0.849 134 D CB -0.601 40.209 40.800 0.017 0.000 0.942 134 D HN 0.283 nan 8.370 nan 0.000 0.446 135 G N -1.254 107.554 108.800 0.014 0.000 2.218 135 G HA2 -0.201 3.761 3.960 0.004 0.000 0.216 135 G HA3 -0.201 3.761 3.960 0.004 0.000 0.216 135 G C 0.625 175.534 174.900 0.015 0.000 0.994 135 G CA 0.661 45.769 45.100 0.013 0.000 0.637 135 G HN 0.728 nan 8.290 nan 0.000 0.505 136 R N 0.361 120.871 120.500 0.017 0.000 2.531 136 R HA 0.881 5.223 4.340 0.004 0.000 0.273 136 R C 0.763 177.076 176.300 0.023 0.000 1.070 136 R CA 1.178 57.289 56.100 0.020 0.000 1.112 136 R CB 0.399 30.712 30.300 0.022 0.000 1.049 136 R HN 1.613 nan 8.270 nan 0.000 0.508 140 V N 3.538 123.601 119.914 0.249 0.000 2.487 140 V HA 0.476 4.598 4.120 0.004 0.000 0.298 140 V C 0.019 176.140 176.094 0.044 0.000 1.028 140 V CA -0.699 61.689 62.300 0.148 0.000 0.860 140 V CB 1.736 33.600 31.823 0.069 0.000 0.991 140 V HN 0.735 nan 8.190 nan 0.000 0.427 141 N N 3.532 122.072 118.700 -0.268 0.000 2.819 141 N HA 0.020 4.762 4.740 0.004 0.000 0.284 141 N C 0.765 176.203 175.510 -0.120 0.000 1.196 141 N CA -0.148 52.714 53.050 -0.313 0.000 1.114 141 N CB 0.413 38.407 38.487 -0.823 0.000 1.437 141 N HN 0.821 nan 8.380 nan 0.000 0.518 142 T N -0.490 114.056 114.554 -0.013 0.000 3.607 142 T HA 0.163 4.516 4.350 0.004 0.000 0.225 142 T C 0.631 175.351 174.700 0.034 0.000 0.904 142 T CA -0.647 61.453 62.100 0.001 0.000 0.962 142 T CB -0.782 68.096 68.868 0.016 0.000 1.221 142 T HN 0.427 nan 8.240 nan 0.000 0.641 143 T N -2.122 112.456 114.554 0.041 0.000 2.865 143 T HA 0.592 4.945 4.350 0.004 0.000 0.294 143 T C -2.846 171.833 174.700 -0.036 0.000 1.119 143 T CA -1.864 60.287 62.100 0.085 0.000 1.007 143 T CB 2.121 71.155 68.868 0.276 0.000 1.225 143 T HN -0.141 nan 8.240 nan 0.000 0.515 144 P HA 0.254 nan 4.420 nan 0.000 0.257 144 P C -0.886 176.073 177.300 -0.568 0.000 1.281 144 P CA 0.072 62.959 63.100 -0.355 0.000 0.826 144 P CB -0.409 31.005 31.700 -0.476 0.000 1.237 145 Y N -0.481 119.638 120.300 -0.302 0.000 2.446 145 Y HA 0.418 4.970 4.550 0.004 0.000 0.338 145 Y C 0.900 176.342 175.900 -0.763 0.000 1.055 145 Y CA -1.353 56.441 58.100 -0.509 0.000 1.101 145 Y CB 1.063 39.158 38.460 -0.608 0.000 1.221 145 Y HN -0.316 nan 8.280 nan 0.000 0.460 146 I N 3.424 123.777 120.570 -0.362 0.000 2.441 146 I HA 0.190 4.363 4.170 0.004 0.000 0.287 146 I C -0.755 175.147 176.117 -0.358 0.000 1.049 146 I CA 0.228 61.382 61.300 -0.244 0.000 1.381 146 I CB 0.228 38.292 38.000 0.107 0.000 1.409 146 I HN 0.384 nan 8.210 nan 0.000 0.523 147 F N 3.973 124.024 119.950 0.169 0.000 2.556 147 F HA 0.692 5.221 4.527 0.003 0.000 0.327 147 F C 0.310 176.210 175.800 0.166 0.000 1.059 147 F CA -0.980 57.110 58.000 0.151 0.000 0.953 147 F CB 1.685 40.804 39.000 0.198 0.000 1.227 147 F HN 0.379 nan 8.300 nan 0.000 0.478 148 A N 3.374 126.390 122.820 0.327 0.000 2.508 148 A HA 0.563 4.885 4.320 0.004 0.000 0.336 148 A C -0.903 176.777 177.584 0.159 0.000 1.360 148 A CA -0.494 51.668 52.037 0.208 0.000 0.841 148 A CB -0.335 18.750 19.000 0.141 0.000 1.136 148 A HN 0.502 nan 8.150 nan 0.000 0.489 149 I N 3.329 123.972 120.570 0.121 0.000 2.363 149 I HA 0.140 4.312 4.170 0.004 0.000 0.292 149 I C 1.470 177.594 176.117 0.011 0.000 1.075 149 I CA 0.231 61.552 61.300 0.035 0.000 1.333 149 I CB 0.267 38.227 38.000 -0.066 0.000 1.415 149 I HN 0.643 nan 8.210 nan 0.000 0.502 150 G N 5.486 114.299 108.800 0.022 0.000 2.414 150 G HA2 -0.036 3.926 3.960 0.004 0.000 0.215 150 G HA3 -0.036 3.926 3.960 0.004 0.000 0.215 150 G C 0.473 175.368 174.900 -0.008 0.000 1.188 150 G CA 0.318 45.425 45.100 0.012 0.000 0.783 150 G HN 0.559 nan 8.290 nan 0.000 0.537 151 S N -1.117 114.575 115.700 -0.015 0.000 2.564 151 S HA 0.635 5.108 4.470 0.004 0.000 0.274 151 S C -0.983 173.599 174.600 -0.030 0.000 1.124 151 S CA -0.696 57.490 58.200 -0.023 0.000 0.869 151 S CB 2.092 65.281 63.200 -0.019 0.000 1.105 151 S HN 0.182 nan 8.310 nan 0.000 0.472 152 L N 2.322 123.525 121.223 -0.034 0.000 2.334 152 L HA 0.769 5.111 4.340 0.004 0.000 0.275 152 L C -1.122 175.734 176.870 -0.022 0.000 1.036 152 L CA -0.891 53.930 54.840 -0.032 0.000 0.807 152 L CB 0.942 42.977 42.059 -0.039 0.000 1.231 152 L HN 0.559 nan 8.230 nan 0.000 0.438 153 L N 0.584 121.797 121.223 -0.018 0.000 2.506 153 L HA 0.812 5.154 4.340 0.004 0.000 0.257 153 L C -1.548 175.314 176.870 -0.013 0.000 0.964 153 L CA -0.652 54.178 54.840 -0.016 0.000 0.836 153 L CB 2.326 44.372 42.059 -0.021 0.000 1.384 153 L HN 0.437 nan 8.230 nan 0.000 0.410 154 D N 0.002 120.395 120.400 -0.013 0.000 2.575 154 D HA 0.381 5.023 4.640 0.004 0.000 0.214 154 D C 0.337 176.630 176.300 -0.011 0.000 1.100 154 D CA 0.326 54.319 54.000 -0.012 0.000 0.790 154 D CB 1.433 42.229 40.800 -0.008 0.000 2.767 154 D HN 0.733 nan 8.370 nan 0.000 0.474 155 G N 2.019 110.812 108.800 -0.012 0.000 2.395 155 G HA2 0.149 4.112 3.960 0.004 0.000 0.214 155 G HA3 0.149 4.112 3.960 0.004 0.000 0.214 155 G C 0.927 175.815 174.900 -0.020 0.000 1.177 155 G CA 1.015 46.106 45.100 -0.015 0.000 0.794 155 G HN 0.707 nan 8.290 nan 0.000 0.532 156 N N 0.232 118.920 118.700 -0.019 0.000 2.460 156 N HA 0.535 5.277 4.740 0.004 0.000 0.296 156 N C 1.145 176.643 175.510 -0.021 0.000 1.319 156 N CA 0.033 53.069 53.050 -0.022 0.000 0.945 156 N CB -0.837 37.638 38.487 -0.021 0.000 1.096 156 N HN 0.501 nan 8.380 nan 0.000 0.538 157 G N -2.819 105.969 108.800 -0.021 0.000 2.744 157 G HA2 0.565 4.528 3.960 0.004 0.000 0.257 157 G HA3 0.565 4.528 3.960 0.004 0.000 0.257 157 G C 0.140 175.031 174.900 -0.015 0.000 1.244 157 G CA 1.052 46.141 45.100 -0.018 0.000 0.916 157 G HN 1.577 nan 8.290 nan 0.000 0.564 158 K N -1.623 118.768 120.400 -0.014 0.000 2.609 158 K HA 0.725 5.047 4.320 0.004 0.000 0.261 158 K C -0.550 176.042 176.600 -0.013 0.000 0.945 158 K CA 0.084 56.362 56.287 -0.015 0.000 0.898 158 K CB -0.133 32.358 32.500 -0.015 0.000 1.349 158 K HN 1.521 nan 8.250 nan 0.000 0.420 159 K N 1.472 121.863 120.400 -0.016 0.000 2.284 159 K HA 0.871 5.193 4.320 0.004 0.000 0.287 159 K C 1.140 177.731 176.600 -0.014 0.000 1.081 159 K CA 0.076 56.355 56.287 -0.014 0.000 0.910 159 K CB -0.664 31.827 32.500 -0.015 0.000 1.088 159 K HN 2.207 nan 8.250 nan 0.000 0.478 164 N N -0.395 118.309 118.700 0.007 0.000 2.106 164 N HA -0.175 4.568 4.740 0.004 0.000 0.200 164 N C 2.626 178.144 175.510 0.013 0.000 1.014 164 N CA 3.619 56.675 53.050 0.010 0.000 0.891 164 N CB -1.288 37.206 38.487 0.012 0.000 1.069 164 N HN 1.768 nan 8.380 nan 0.000 0.490 165 G N -1.422 107.388 108.800 0.017 0.000 2.532 165 G HA2 -0.153 3.810 3.960 0.004 0.000 0.222 165 G HA3 -0.153 3.810 3.960 0.004 0.000 0.222 165 G C 1.752 176.665 174.900 0.023 0.000 1.102 165 G CA 1.924 47.039 45.100 0.024 0.000 0.742 165 G HN 0.596 nan 8.290 nan 0.000 0.577 166 T N -0.331 114.230 114.554 0.011 0.000 2.814 166 T HA -0.050 4.302 4.350 0.004 0.000 0.254 166 T C 2.540 177.228 174.700 -0.020 0.000 1.037 166 T CA 1.513 63.611 62.100 -0.004 0.000 1.143 166 T CB -0.484 68.376 68.868 -0.013 0.000 0.866 166 T HN 0.267 nan 8.240 nan 0.000 0.431 167 T N 1.637 116.182 114.554 -0.014 0.000 2.760 167 T HA -0.159 4.194 4.350 0.004 0.000 0.269 167 T C 1.988 176.688 174.700 -0.000 0.000 1.047 167 T CA 1.361 63.452 62.100 -0.015 0.000 1.139 167 T CB -0.190 68.675 68.868 -0.004 0.000 0.855 167 T HN 0.342 nan 8.240 nan 0.000 0.471 168 Q N -0.477 119.333 119.800 0.016 0.000 2.212 168 Q HA -0.002 4.341 4.340 0.004 0.000 0.199 168 Q C 2.797 178.830 176.000 0.054 0.000 0.950 168 Q CA 1.338 57.164 55.803 0.039 0.000 0.863 168 Q CB -0.041 28.723 28.738 0.044 0.000 0.944 168 Q HN 0.599 nan 8.270 nan 0.000 0.465 169 K N 0.394 120.820 120.400 0.044 0.000 2.116 169 K HA -0.066 4.256 4.320 0.004 0.000 0.203 169 K C 1.753 178.392 176.600 0.065 0.000 1.052 169 K CA 0.709 57.043 56.287 0.078 0.000 0.952 169 K CB -0.631 31.919 32.500 0.084 0.000 0.729 169 K HN 0.010 nan 8.250 nan 0.000 0.446 170 L N 0.683 121.867 121.223 -0.064 0.000 2.187 170 L HA 0.051 4.394 4.340 0.004 0.000 0.213 170 L C 1.445 178.328 176.870 0.021 0.000 1.100 170 L CA 0.929 55.664 54.840 -0.176 0.000 0.765 170 L CB -1.087 40.849 42.059 -0.206 0.000 0.904 170 L HN 0.363 nan 8.230 nan 0.000 0.437 176 G N 1.430 110.125 108.800 -0.176 0.000 2.259 176 G HA2 -0.186 3.777 3.960 0.004 0.000 0.217 176 G HA3 -0.186 3.777 3.960 0.004 0.000 0.217 176 G C 0.047 174.871 174.900 -0.127 0.000 1.001 176 G CA -0.159 44.868 45.100 -0.122 0.000 0.627 176 G HN 0.599 nan 8.290 nan 0.000 0.501 177 D N 1.716 121.997 120.400 -0.199 0.000 2.478 177 D HA 0.452 5.095 4.640 0.004 0.000 0.234 177 D C 0.571 176.861 176.300 -0.016 0.000 1.154 177 D CA 0.783 54.721 54.000 -0.102 0.000 0.874 177 D CB 0.510 41.270 40.800 -0.067 0.000 1.198 177 D HN 0.540 nan 8.370 nan 0.000 0.455 178 E N 0.114 120.404 120.200 0.150 0.000 2.248 178 E HA 0.512 4.865 4.350 0.004 0.000 0.267 178 E C -1.159 175.586 176.600 0.242 0.000 0.877 178 E CA -0.869 55.650 56.400 0.199 0.000 0.759 178 E CB 2.383 32.145 29.700 0.103 0.000 1.182 178 E HN 0.032 nan 8.360 nan 0.000 0.418 179 V N 3.244 123.303 119.914 0.241 0.000 2.483 179 V HA 0.135 4.258 4.120 0.004 0.000 0.297 179 V C -0.114 176.024 176.094 0.073 0.000 1.027 179 V CA -0.772 61.601 62.300 0.123 0.000 0.855 179 V CB 1.702 33.535 31.823 0.017 0.000 0.995 179 V HN 0.674 nan 8.190 nan 0.000 0.424 180 Q N 3.568 123.398 119.800 0.052 0.000 2.395 180 Q HA 0.398 4.740 4.340 0.004 0.000 0.271 180 Q C -1.257 174.755 176.000 0.020 0.000 1.026 180 Q CA 0.314 56.139 55.803 0.036 0.000 0.900 180 Q CB 1.305 30.061 28.738 0.029 0.000 1.266 180 Q HN 0.530 nan 8.270 nan 0.000 0.430 181 V N 3.843 123.768 119.914 0.019 0.000 2.623 181 V HA 0.282 4.405 4.120 0.004 0.000 0.304 181 V C -1.258 174.841 176.094 0.008 0.000 1.054 181 V CA -0.803 61.502 62.300 0.009 0.000 0.882 181 V CB 2.185 34.014 31.823 0.011 0.000 1.002 181 V HN 0.786 nan 8.190 nan 0.000 0.424 182 K N 4.099 124.501 120.400 0.003 0.000 2.385 182 K HA 0.740 5.063 4.320 0.004 0.000 0.229 182 K C 0.254 176.855 176.600 0.002 0.000 1.089 182 K CA 0.356 56.646 56.287 0.004 0.000 1.060 182 K CB 1.098 33.600 32.500 0.003 0.000 1.698 182 K HN 1.008 nan 8.250 nan 0.000 0.469 183 G N -0.473 108.330 108.800 0.004 0.000 2.350 183 G HA2 0.153 4.115 3.960 0.004 0.000 0.276 183 G HA3 0.153 4.115 3.960 0.004 0.000 0.276 183 G C -1.443 173.459 174.900 0.004 0.000 1.313 183 G CA -0.582 44.519 45.100 0.003 0.000 0.903 183 G HN 0.337 nan 8.290 nan 0.000 0.490 184 N N -0.062 118.639 118.700 0.003 0.000 3.234 184 N HA 0.564 5.307 4.740 0.004 0.000 0.272 184 N C 0.184 175.695 175.510 0.003 0.000 1.254 184 N CA 0.236 53.288 53.050 0.004 0.000 1.087 184 N CB 1.070 39.559 38.487 0.003 0.000 1.356 184 N HN 1.020 nan 8.380 nan 0.000 0.511 185 V N 1.324 121.240 119.914 0.004 0.000 2.585 185 V HA 0.052 4.174 4.120 0.004 0.000 0.296 185 V C 1.149 177.247 176.094 0.007 0.000 1.035 185 V CA 0.230 62.531 62.300 0.002 0.000 1.084 185 V CB 1.166 32.990 31.823 0.002 0.000 0.953 185 V HN 0.582 nan 8.190 nan 0.000 0.483 186 V N 3.724 123.641 119.914 0.005 0.000 3.431 186 V HA 0.269 4.392 4.120 0.004 0.000 0.255 186 V C 0.471 176.573 176.094 0.013 0.000 1.403 186 V CA 0.362 62.667 62.300 0.009 0.000 1.101 186 V CB 0.194 32.019 31.823 0.004 0.000 0.891 186 V HN 0.822 nan 8.190 nan 0.000 0.446 187 K N 0.205 120.609 120.400 0.007 0.000 2.480 187 K HA 0.769 5.091 4.320 0.004 0.000 0.258 187 K C -1.439 175.166 176.600 0.008 0.000 0.990 187 K CA -0.643 55.651 56.287 0.013 0.000 0.857 187 K CB 3.331 35.828 32.500 -0.005 0.000 1.384 187 K HN 0.041 nan 8.250 nan 0.000 0.446 188 V N -2.129 117.800 119.914 0.025 0.000 2.962 188 V HA 0.547 4.670 4.120 0.004 0.000 0.313 188 V C -1.368 174.742 176.094 0.027 0.000 1.099 188 V CA -0.914 61.394 62.300 0.013 0.000 0.971 188 V CB 2.098 33.920 31.823 -0.003 0.000 1.028 188 V HN 0.587 nan 8.190 nan 0.000 0.430 189 D N 2.484 122.889 120.400 0.009 0.000 2.317 189 D HA 0.587 5.229 4.640 0.004 0.000 0.234 189 D C -0.510 175.821 176.300 0.053 0.000 1.112 189 D CA 0.516 54.523 54.000 0.011 0.000 0.840 189 D CB 1.686 42.480 40.800 -0.011 0.000 1.078 189 D HN 0.709 nan 8.370 nan 0.000 0.486 190 S N 2.177 117.949 115.700 0.119 0.000 2.502 190 S HA 0.470 4.943 4.470 0.004 0.000 0.304 190 S C -0.226 174.473 174.600 0.165 0.000 1.097 190 S CA -0.753 57.540 58.200 0.155 0.000 1.045 190 S CB 0.702 64.016 63.200 0.189 0.000 1.019 190 S HN 0.300 nan 8.310 nan 0.000 0.481 191 L N 5.098 126.401 121.223 0.134 0.000 2.410 191 L HA 0.247 4.590 4.340 0.004 0.000 0.273 191 L C 0.752 177.704 176.870 0.137 0.000 1.144 191 L CA -0.562 54.346 54.840 0.113 0.000 0.863 191 L CB 0.171 42.277 42.059 0.078 0.000 1.140 191 L HN 0.723 nan 8.230 nan 0.000 0.463 192 N N 1.389 120.171 118.700 0.137 0.000 2.495 192 N HA 0.056 4.799 4.740 0.004 0.000 0.294 192 N C 0.377 175.940 175.510 0.089 0.000 1.276 192 N CA -0.564 52.566 53.050 0.133 0.000 0.973 192 N CB 0.330 38.915 38.487 0.163 0.000 1.143 192 N HN 0.342 nan 8.380 nan 0.000 0.589 193 D N -1.434 119.026 120.400 0.100 0.000 2.182 193 D HA -0.141 4.502 4.640 0.004 0.000 0.201 193 D C 0.682 177.068 176.300 0.142 0.000 0.986 193 D CA 1.409 55.464 54.000 0.093 0.000 0.847 193 D CB -0.288 40.593 40.800 0.135 0.000 0.942 193 D HN 0.489 nan 8.370 nan 0.000 0.467 194 Y N -0.334 119.946 120.300 -0.033 0.000 2.466 194 Y HA 0.288 4.841 4.550 0.004 0.000 0.272 194 Y C 1.791 177.671 175.900 -0.033 0.000 1.169 194 Y CA 0.205 58.285 58.100 -0.034 0.000 1.285 194 Y CB 0.249 38.697 38.460 -0.020 0.000 1.078 194 Y HN 0.017 nan 8.280 nan 0.000 0.523 195 G N 0.562 109.416 108.800 0.090 0.000 2.143 195 G HA2 -0.282 3.681 3.960 0.004 0.000 0.248 195 G HA3 -0.282 3.681 3.960 0.004 0.000 0.248 195 G C -0.084 174.854 174.900 0.062 0.000 0.991 195 G CA -0.045 45.082 45.100 0.045 0.000 0.689 195 G HN 0.412 nan 8.290 nan 0.000 0.522 196 E N -0.326 119.927 120.200 0.088 0.000 2.197 196 E HA 0.463 4.816 4.350 0.004 0.000 0.281 196 E C 0.277 176.908 176.600 0.052 0.000 0.995 196 E CA -0.748 55.688 56.400 0.059 0.000 0.808 196 E CB 1.674 31.405 29.700 0.051 0.000 1.093 196 E HN 0.206 nan 8.360 nan 0.000 0.394 197 L N 5.119 126.357 121.223 0.025 0.000 2.385 197 L HA 0.099 4.442 4.340 0.004 0.000 0.285 197 L C -0.212 176.641 176.870 -0.028 0.000 1.125 197 L CA 0.017 54.868 54.840 0.018 0.000 0.890 197 L CB -0.143 41.919 42.059 0.005 0.000 1.251 197 L HN 0.603 nan 8.230 nan 0.000 0.445 198 Q N 2.432 122.214 119.800 -0.029 0.000 2.297 198 Q HA 0.467 4.809 4.340 0.004 0.000 0.268 198 Q C -0.897 174.872 176.000 -0.385 0.000 1.045 198 Q CA -0.915 54.761 55.803 -0.213 0.000 0.861 198 Q CB 1.972 30.543 28.738 -0.278 0.000 1.344 198 Q HN 0.282 nan 8.270 nan 0.000 0.452 199 T N 1.757 115.967 114.554 -0.574 0.000 2.767 199 T HA 0.429 4.782 4.350 0.004 0.000 0.284 199 T C -1.483 172.812 174.700 -0.676 0.000 0.973 199 T CA -0.350 61.476 62.100 -0.456 0.000 0.996 199 T CB 0.156 68.865 68.868 -0.265 0.000 0.927 199 T HN 0.435 nan 8.240 nan 0.000 0.456 200 W N 1.607 122.861 121.300 -0.076 0.000 2.702 200 W HA 0.476 5.138 4.660 0.003 0.000 0.331 200 W C 0.336 176.812 176.519 -0.072 0.000 1.049 200 W CA -1.020 56.276 57.345 -0.081 0.000 1.230 200 W CB 1.209 30.599 29.460 -0.117 0.000 1.408 200 W HN 0.454 nan 8.180 nan 0.000 0.492 201 T N 3.396 118.053 114.554 0.172 0.000 2.743 201 T HA 0.518 4.871 4.350 0.004 0.000 0.293 201 T C -0.140 174.614 174.700 0.089 0.000 0.945 201 T CA -0.482 61.673 62.100 0.091 0.000 1.030 201 T CB -0.191 68.708 68.868 0.051 0.000 0.912 201 T HN 0.330 nan 8.240 nan 0.000 0.483 202 I N 2.655 123.258 120.570 0.055 0.000 3.502 202 I HA 0.658 4.831 4.170 0.004 0.000 0.302 202 I C 0.926 177.062 176.117 0.031 0.000 1.170 202 I CA -0.803 60.517 61.300 0.034 0.000 0.953 202 I CB -0.001 38.013 38.000 0.023 0.000 1.475 202 I HN 0.731 nan 8.210 nan 0.000 0.657 203 N N -0.569 118.148 118.700 0.028 0.000 2.776 203 N HA -0.172 4.570 4.740 0.004 0.000 0.250 203 N C -1.063 174.462 175.510 0.025 0.000 1.112 203 N CA 0.726 53.794 53.050 0.029 0.000 0.733 203 N CB -0.883 37.621 38.487 0.029 0.000 1.097 203 N HN 0.662 nan 8.380 nan 0.000 0.558 204 K N 0.541 120.955 120.400 0.023 0.000 2.339 204 K HA 0.358 4.680 4.320 0.004 0.000 0.286 204 K C 1.060 177.672 176.600 0.019 0.000 1.050 204 K CA 0.286 56.586 56.287 0.021 0.000 0.956 204 K CB 0.424 32.938 32.500 0.022 0.000 0.990 204 K HN 0.413 nan 8.250 nan 0.000 0.475 205 K N 0.000 120.411 120.400 0.018 0.000 2.780 205 K HA 0.000 4.323 4.320 0.004 0.000 0.191 205 K CA 0.000 56.297 56.287 0.017 0.000 0.838 205 K CB 0.000 32.509 32.500 0.015 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543