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 3i2o_1_A DATA FIRST_RESID 15 DATA SEQUENCE LAAGAVILRR FAFNAAEQLI RDINDVASQS PFRQMVTPGG YTMSVAMTNC DATA SEQUENCE GHLGWTTHRQ GYLYSPIDPQ TNKPWPAMPQ SFHNLCQRAA TAAGYPDFQP DATA SEQUENCE DACLINRYAP GAKLSLHQDK DEPDLRAPIV SVSLGLPAIF QFGGLKRNDP DATA SEQUENCE LKRLLLEHGD VVVWGGESRL FYHGIQPLKA GFHPLTIDCR YNLTFRQAG 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 177.133 176.870 0.438 0.000 1.165 15 L CA 0.000 54.999 54.840 0.265 0.000 0.813 15 L CB 0.000 42.194 42.059 0.225 0.000 0.961 16 A N 0.849 123.873 122.820 0.339 0.000 2.651 16 A HA 0.855 5.171 4.320 -0.007 0.000 0.290 16 A C -0.270 177.398 177.584 0.139 0.000 1.185 16 A CA 0.128 52.391 52.037 0.375 0.000 0.746 16 A CB 0.493 19.615 19.000 0.203 0.000 1.213 16 A HN 0.784 nan 8.150 nan 0.000 0.429 17 A N 1.227 124.137 122.820 0.150 0.000 2.537 17 A HA 0.489 4.805 4.320 -0.007 0.000 0.260 17 A C 1.616 179.154 177.584 -0.078 0.000 1.082 17 A CA 1.137 53.196 52.037 0.037 0.000 0.765 17 A CB -0.564 18.486 19.000 0.084 0.000 1.019 17 A HN 2.681 nan 8.150 nan 0.000 0.507 18 G N 1.175 109.935 108.800 -0.067 0.000 2.213 18 G HA2 0.143 4.099 3.960 -0.007 0.000 0.236 18 G HA3 0.143 4.099 3.960 -0.007 0.000 0.236 18 G C 0.538 175.369 174.900 -0.114 0.000 0.991 18 G CA 0.252 45.304 45.100 -0.080 0.000 0.629 18 G HN 2.183 nan 8.290 nan 0.000 0.517 19 A N 0.240 122.964 122.820 -0.159 0.000 2.328 19 A HA 0.703 5.019 4.320 -0.007 0.000 0.284 19 A C 0.116 177.508 177.584 -0.320 0.000 1.160 19 A CA 0.105 51.957 52.037 -0.309 0.000 0.818 19 A CB 1.265 20.035 19.000 -0.384 0.000 1.087 19 A HN 1.113 nan 8.150 nan 0.000 0.504 20 V N 5.068 124.745 119.914 -0.394 0.000 2.313 20 V HA 0.258 4.374 4.120 -0.007 0.000 0.278 20 V C -0.213 175.618 176.094 -0.438 0.000 1.017 20 V CA -0.066 62.036 62.300 -0.330 0.000 0.823 20 V CB 0.721 32.391 31.823 -0.256 0.000 1.010 20 V HN 0.719 nan 8.190 nan 0.000 0.443 21 I N 6.216 126.563 120.570 -0.373 0.000 2.304 21 I HA 0.365 4.531 4.170 -0.007 0.000 0.291 21 I C -0.304 175.660 176.117 -0.256 0.000 1.018 21 I CA -0.181 60.899 61.300 -0.366 0.000 1.260 21 I CB 0.999 38.820 38.000 -0.299 0.000 1.390 21 I HN 0.394 nan 8.210 nan 0.000 0.475 22 L N 7.360 128.425 121.223 -0.263 0.000 2.435 22 L HA 0.439 4.775 4.340 -0.007 0.000 0.253 22 L C 0.150 176.986 176.870 -0.055 0.000 1.087 22 L CA -0.494 54.246 54.840 -0.167 0.000 0.950 22 L CB 0.286 42.146 42.059 -0.331 0.000 1.304 22 L HN 0.549 nan 8.230 nan 0.000 0.453 23 R N 2.407 122.883 120.500 -0.039 0.000 2.489 23 R HA 0.217 4.553 4.340 -0.007 0.000 0.287 23 R C 0.419 176.741 176.300 0.037 0.000 1.053 23 R CA -0.187 55.906 56.100 -0.011 0.000 1.036 23 R CB 0.269 30.556 30.300 -0.022 0.000 0.966 23 R HN 0.444 nan 8.270 nan 0.000 0.432 24 R N 1.041 121.567 120.500 0.044 0.000 3.953 24 R HA -0.269 4.067 4.340 -0.007 0.000 0.340 24 R C 0.661 177.023 176.300 0.104 0.000 1.195 24 R CA 0.779 56.916 56.100 0.061 0.000 0.929 24 R CB -1.793 28.502 30.300 -0.008 0.000 1.402 24 R HN 0.621 nan 8.270 nan 0.000 0.540 25 F N 0.689 120.619 119.950 -0.032 0.000 2.171 25 F HA -0.069 4.454 4.527 -0.007 0.000 0.300 25 F C 2.095 177.887 175.800 -0.013 0.000 1.090 25 F CA 1.878 59.859 58.000 -0.032 0.000 1.293 25 F CB 0.095 39.051 39.000 -0.072 0.000 1.013 25 F HN 0.181 nan 8.300 nan 0.000 0.486 26 A N -1.056 121.821 122.820 0.096 0.000 2.370 26 A HA 0.073 4.389 4.320 -0.007 0.000 0.238 26 A C 1.543 179.091 177.584 -0.061 0.000 1.289 26 A CA -0.287 51.747 52.037 -0.005 0.000 0.885 26 A CB -1.524 17.481 19.000 0.008 0.000 0.961 26 A HN 0.492 nan 8.150 nan 0.000 0.499 27 F N 1.515 121.375 119.950 -0.151 0.000 2.095 27 F HA -0.245 4.278 4.527 -0.006 0.000 0.298 27 F C 1.798 177.570 175.800 -0.047 0.000 1.104 27 F CA 2.419 60.355 58.000 -0.108 0.000 1.232 27 F CB -0.380 38.590 39.000 -0.049 0.000 0.987 27 F HN 0.407 nan 8.300 nan 0.000 0.475 28 N N -0.279 118.382 118.700 -0.065 0.000 2.244 28 N HA -0.084 4.652 4.740 -0.007 0.000 0.183 28 N C 1.695 177.122 175.510 -0.138 0.000 1.016 28 N CA 0.788 53.765 53.050 -0.122 0.000 0.866 28 N CB -0.272 38.189 38.487 -0.044 0.000 0.980 28 N HN 0.362 nan 8.380 nan 0.000 0.430 29 A N 0.734 123.486 122.820 -0.114 0.000 2.178 29 A HA 0.369 4.685 4.320 -0.007 0.000 0.211 29 A C 2.204 179.754 177.584 -0.056 0.000 1.157 29 A CA 0.615 52.613 52.037 -0.065 0.000 0.780 29 A CB -0.291 18.686 19.000 -0.039 0.000 0.828 29 A HN 0.264 nan 8.150 nan 0.000 0.476 30 A N 0.778 123.535 122.820 -0.106 0.000 1.896 30 A HA -0.294 4.022 4.320 -0.007 0.000 0.220 30 A C 1.887 179.486 177.584 0.026 0.000 1.206 30 A CA 2.007 54.015 52.037 -0.049 0.000 0.647 30 A CB -0.651 18.312 19.000 -0.062 0.000 0.828 30 A HN 0.624 nan 8.150 nan 0.000 0.455 31 E N -1.544 118.651 120.200 -0.008 0.000 2.077 31 E HA -0.253 4.093 4.350 -0.007 0.000 0.193 31 E C 2.290 178.913 176.600 0.038 0.000 0.989 31 E CA 1.437 57.849 56.400 0.019 0.000 0.800 31 E CB -0.130 29.563 29.700 -0.012 0.000 0.746 31 E HN 0.688 nan 8.360 nan 0.000 0.452 32 Q N 0.886 120.705 119.800 0.033 0.000 2.123 32 Q HA -0.055 4.281 4.340 -0.007 0.000 0.199 32 Q C 2.008 178.076 176.000 0.113 0.000 0.966 32 Q CA 0.987 56.826 55.803 0.060 0.000 0.845 32 Q CB -0.087 28.682 28.738 0.052 0.000 0.907 32 Q HN 0.264 nan 8.270 nan 0.000 0.439 33 L N -0.449 120.846 121.223 0.120 0.000 2.083 33 L HA -0.133 4.203 4.340 -0.007 0.000 0.209 33 L C 2.162 179.141 176.870 0.181 0.000 1.083 33 L CA 0.947 55.907 54.840 0.199 0.000 0.752 33 L CB -0.367 41.715 42.059 0.038 0.000 0.899 33 L HN 0.258 nan 8.230 nan 0.000 0.433 34 I N -0.792 119.832 120.570 0.091 0.000 2.353 34 I HA -0.223 3.943 4.170 -0.007 0.000 0.248 34 I C 2.707 178.851 176.117 0.044 0.000 1.119 34 I CA 0.992 62.316 61.300 0.040 0.000 1.417 34 I CB -0.243 37.812 38.000 0.093 0.000 1.078 34 I HN 0.152 nan 8.210 nan 0.000 0.421 35 R N 0.544 121.082 120.500 0.064 0.000 2.092 35 R HA -0.147 4.190 4.340 -0.007 0.000 0.231 35 R C 1.664 177.985 176.300 0.034 0.000 1.119 35 R CA 1.346 57.475 56.100 0.049 0.000 0.970 35 R CB -0.241 30.086 30.300 0.044 0.000 0.864 35 R HN 0.353 nan 8.270 nan 0.000 0.440 36 D N 0.395 120.832 120.400 0.060 0.000 2.234 36 D HA -0.049 4.587 4.640 -0.007 0.000 0.205 36 D C 1.839 178.110 176.300 -0.049 0.000 0.962 36 D CA 0.792 54.789 54.000 -0.004 0.000 0.855 36 D CB 0.082 40.883 40.800 0.002 0.000 0.951 36 D HN 0.225 nan 8.370 nan 0.000 0.500 37 I N 1.208 121.809 120.570 0.051 0.000 2.252 37 I HA -0.228 3.938 4.170 -0.007 0.000 0.245 37 I C 1.987 178.083 176.117 -0.036 0.000 1.102 37 I CA 0.677 61.978 61.300 0.002 0.000 1.385 37 I CB -0.102 37.812 38.000 -0.145 0.000 1.064 37 I HN -0.078 nan 8.210 nan 0.000 0.414 38 N N 0.651 119.350 118.700 -0.000 0.000 2.166 38 N HA -0.225 4.511 4.740 -0.007 0.000 0.186 38 N C 1.504 177.017 175.510 0.004 0.000 1.019 38 N CA 1.585 54.659 53.050 0.040 0.000 0.856 38 N CB -0.433 38.089 38.487 0.058 0.000 0.993 38 N HN 0.378 nan 8.380 nan 0.000 0.426 39 D N 0.351 120.735 120.400 -0.027 0.000 2.144 39 D HA -0.045 4.591 4.640 -0.007 0.000 0.200 39 D C 1.883 178.138 176.300 -0.076 0.000 0.978 39 D CA 0.436 54.408 54.000 -0.046 0.000 0.833 39 D CB 0.168 40.933 40.800 -0.058 0.000 0.961 39 D HN -0.085 nan 8.370 nan 0.000 0.470 40 V N 0.598 120.440 119.914 -0.120 0.000 2.358 40 V HA -0.157 3.959 4.120 -0.007 0.000 0.246 40 V C 2.478 178.495 176.094 -0.128 0.000 1.047 40 V CA 1.693 63.906 62.300 -0.146 0.000 1.035 40 V CB -0.768 30.924 31.823 -0.217 0.000 0.658 40 V HN 0.329 nan 8.190 nan 0.000 0.452 41 A N 0.509 123.240 122.820 -0.149 0.000 2.067 41 A HA -0.156 4.160 4.320 -0.007 0.000 0.219 41 A C 2.452 180.014 177.584 -0.037 0.000 1.158 41 A CA 1.811 53.759 52.037 -0.148 0.000 0.661 41 A CB -0.539 18.414 19.000 -0.078 0.000 0.801 41 A HN 0.688 nan 8.150 nan 0.000 0.452 42 S N -1.261 114.426 115.700 -0.020 0.000 2.461 42 S HA -0.121 4.345 4.470 -0.007 0.000 0.228 42 S C 1.873 176.465 174.600 -0.013 0.000 1.005 42 S CA 1.136 59.335 58.200 -0.002 0.000 0.942 42 S CB -0.114 63.086 63.200 0.001 0.000 0.776 42 S HN 0.702 nan 8.310 nan 0.000 0.514 43 Q N 0.484 120.268 119.800 -0.027 0.000 2.287 43 Q HA 0.284 4.620 4.340 -0.007 0.000 0.201 43 Q C -0.188 175.795 176.000 -0.027 0.000 0.946 43 Q CA 0.457 56.243 55.803 -0.027 0.000 0.868 43 Q CB 0.553 29.274 28.738 -0.029 0.000 0.967 43 Q HN 0.459 nan 8.270 nan 0.000 0.516 44 S N 2.406 118.097 115.700 -0.015 0.000 2.622 44 S HA 0.436 4.902 4.470 -0.007 0.000 0.283 44 S C -2.600 171.989 174.600 -0.018 0.000 1.197 44 S CA -1.198 57.010 58.200 0.014 0.000 1.146 44 S CB 1.648 64.947 63.200 0.165 0.000 1.007 44 S HN 0.169 nan 8.310 nan 0.000 0.478 45 P HA 0.127 nan 4.420 nan 0.000 0.269 45 P C -0.483 176.844 177.300 0.045 0.000 1.215 45 P CA -0.235 62.880 63.100 0.025 0.000 0.780 45 P CB 0.302 32.042 31.700 0.067 0.000 0.898 46 F N 2.350 122.361 119.950 0.102 0.000 2.495 46 F HA 0.191 4.715 4.527 -0.006 0.000 0.365 46 F C 1.617 177.470 175.800 0.088 0.000 1.090 46 F CA 0.543 58.606 58.000 0.106 0.000 1.235 46 F CB 0.471 39.534 39.000 0.105 0.000 1.119 46 F HN 0.190 nan 8.300 nan 0.000 0.562 47 R N 3.661 124.339 120.500 0.296 0.000 2.771 47 R HA 0.354 4.690 4.340 -0.007 0.000 0.274 47 R C -1.709 174.691 176.300 0.167 0.000 0.987 47 R CA -0.996 55.218 56.100 0.190 0.000 0.908 47 R CB 1.093 31.478 30.300 0.141 0.000 1.213 47 R HN 0.663 nan 8.270 nan 0.000 0.468 48 Q N 2.869 122.738 119.800 0.114 0.000 2.406 48 Q HA 0.313 4.649 4.340 -0.007 0.000 0.242 48 Q C -0.171 175.884 176.000 0.093 0.000 1.036 48 Q CA -0.172 55.685 55.803 0.091 0.000 0.904 48 Q CB 1.177 29.951 28.738 0.060 0.000 1.244 48 Q HN 0.439 nan 8.270 nan 0.000 0.478 49 M N 1.650 121.320 119.600 0.117 0.000 2.252 49 M HA 0.071 4.547 4.480 -0.007 0.000 0.333 49 M C -0.244 176.119 176.300 0.106 0.000 1.111 49 M CA 0.019 55.389 55.300 0.116 0.000 1.140 49 M CB 0.565 33.256 32.600 0.152 0.000 1.538 49 M HN 0.214 nan 8.290 nan 0.000 0.448 50 V N 2.545 122.507 119.914 0.079 0.000 2.383 50 V HA 0.193 4.309 4.120 -0.007 0.000 0.275 50 V C 0.514 176.665 176.094 0.095 0.000 1.036 50 V CA -0.816 61.527 62.300 0.071 0.000 0.889 50 V CB 0.867 32.701 31.823 0.018 0.000 0.985 50 V HN 0.967 nan 8.190 nan 0.000 0.459 51 T N 4.252 118.897 114.554 0.152 0.000 2.900 51 T HA 0.160 4.506 4.350 -0.007 0.000 0.307 51 T C -1.139 173.607 174.700 0.077 0.000 1.065 51 T CA -1.275 60.935 62.100 0.183 0.000 1.105 51 T CB 0.776 69.789 68.868 0.242 0.000 0.979 51 T HN 0.545 nan 8.240 nan 0.000 0.544 52 P HA -0.109 nan 4.420 nan 0.000 0.219 52 P C 1.475 178.775 177.300 0.000 0.000 1.144 52 P CA 1.357 64.421 63.100 -0.060 0.000 0.806 52 P CB -0.461 31.144 31.700 -0.158 0.000 0.771 53 G N -1.194 107.651 108.800 0.075 0.000 2.813 53 G HA2 0.234 4.190 3.960 -0.007 0.000 0.209 53 G HA3 0.234 4.190 3.960 -0.007 0.000 0.209 53 G C 1.106 176.104 174.900 0.162 0.000 1.150 53 G CA 0.507 45.695 45.100 0.147 0.000 0.785 53 G HN 0.470 nan 8.290 nan 0.000 0.535 54 G N -1.640 107.207 108.800 0.079 0.000 2.134 54 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.209 54 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.209 54 G C -0.197 174.548 174.900 -0.257 0.000 0.993 54 G CA -0.181 44.860 45.100 -0.098 0.000 0.669 54 G HN 0.365 nan 8.290 nan 0.000 0.519 55 Y N 1.081 121.393 120.300 0.020 0.000 2.352 55 Y HA 0.589 5.135 4.550 -0.006 0.000 0.339 55 Y C 1.003 176.926 175.900 0.037 0.000 0.992 55 Y CA -0.471 57.645 58.100 0.027 0.000 1.100 55 Y CB 1.721 40.199 38.460 0.031 0.000 1.192 55 Y HN 0.052 nan 8.280 nan 0.000 0.458 56 T N 5.194 119.827 114.554 0.131 0.000 2.814 56 T HA 0.258 4.604 4.350 -0.007 0.000 0.297 56 T C 0.321 175.091 174.700 0.116 0.000 0.956 56 T CA -0.397 61.763 62.100 0.099 0.000 1.123 56 T CB 0.076 68.977 68.868 0.055 0.000 0.902 56 T HN 0.453 nan 8.240 nan 0.000 0.528 57 M N 2.346 122.008 119.600 0.103 0.000 2.243 57 M HA 0.107 4.583 4.480 -0.007 0.000 0.341 57 M C 1.839 178.165 176.300 0.042 0.000 1.130 57 M CA -0.312 55.034 55.300 0.076 0.000 1.162 57 M CB 0.851 33.496 32.600 0.074 0.000 1.497 57 M HN 0.818 nan 8.290 nan 0.000 0.456 58 S N 0.741 116.454 115.700 0.022 0.000 2.436 58 S HA 0.044 4.510 4.470 -0.007 0.000 0.228 58 S C 0.587 175.152 174.600 -0.059 0.000 1.014 58 S CA -0.111 58.090 58.200 0.002 0.000 0.950 58 S CB -0.293 62.920 63.200 0.021 0.000 0.784 58 S HN 0.529 nan 8.310 nan 0.000 0.504 59 V N 2.576 122.420 119.914 -0.116 0.000 2.555 59 V HA 0.622 4.739 4.120 -0.007 0.000 0.286 59 V C 0.610 176.617 176.094 -0.144 0.000 1.044 59 V CA -0.405 61.722 62.300 -0.287 0.000 1.026 59 V CB 0.481 32.041 31.823 -0.438 0.000 0.981 59 V HN 0.582 nan 8.190 nan 0.000 0.480 60 A N 6.865 129.596 122.820 -0.148 0.000 2.309 60 A HA 0.860 5.176 4.320 -0.007 0.000 0.298 60 A C -0.305 177.396 177.584 0.197 0.000 1.165 60 A CA -0.460 51.595 52.037 0.029 0.000 0.821 60 A CB 0.517 19.501 19.000 -0.027 0.000 1.102 60 A HN 0.845 nan 8.150 nan 0.000 0.500 61 M N 0.912 120.707 119.600 0.326 0.000 2.658 61 M HA 0.660 5.136 4.480 -0.007 0.000 0.295 61 M C -0.178 176.280 176.300 0.264 0.000 1.248 61 M CA -0.348 55.154 55.300 0.336 0.000 0.843 61 M CB 2.818 35.545 32.600 0.211 0.000 1.749 61 M HN 0.778 nan 8.290 nan 0.000 0.464 62 T N -0.007 114.588 114.554 0.069 0.000 2.718 62 T HA 0.522 4.868 4.350 -0.007 0.000 0.306 62 T C -2.016 172.547 174.700 -0.228 0.000 1.485 62 T CA -0.794 61.265 62.100 -0.069 0.000 0.997 62 T CB 1.652 70.332 68.868 -0.313 0.000 1.504 62 T HN 0.796 nan 8.240 nan 0.000 0.497 63 N N -0.377 118.083 118.700 -0.401 0.000 2.525 63 N HA 0.707 5.443 4.740 -0.007 0.000 0.270 63 N C -1.314 174.025 175.510 -0.284 0.000 1.321 63 N CA -0.507 52.204 53.050 -0.566 0.000 0.797 63 N CB 2.028 39.724 38.487 -1.318 0.000 1.529 63 N HN 0.963 nan 8.380 nan 0.000 0.491 64 C N -1.490 117.672 119.300 -0.230 0.000 2.994 64 C HA 0.989 5.445 4.460 -0.007 0.000 0.305 64 C C 0.476 175.410 174.990 -0.094 0.000 1.251 64 C CA -0.241 58.709 59.018 -0.112 0.000 1.478 64 C CB 0.806 28.435 27.740 -0.185 0.000 1.922 64 C HN 1.039 nan 8.230 nan 0.000 0.472 65 G N 1.063 109.826 108.800 -0.060 0.000 2.422 65 G HA2 0.080 4.036 3.960 -0.007 0.000 0.607 65 G HA3 0.080 4.036 3.960 -0.007 0.000 0.607 65 G C -0.056 174.815 174.900 -0.049 0.000 1.270 65 G CA 0.133 45.183 45.100 -0.084 0.000 0.992 65 G HN 1.064 nan 8.290 nan 0.000 0.499 66 H N -0.619 118.499 119.070 0.079 0.000 2.389 66 H HA 0.155 4.706 4.556 -0.007 0.000 0.299 66 H C 1.400 176.823 175.328 0.159 0.000 1.081 66 H CA 1.683 57.793 56.048 0.102 0.000 1.345 66 H CB 0.051 29.847 29.762 0.056 0.000 1.393 66 H HN 0.297 nan 8.280 nan 0.000 0.520 67 L N -0.622 120.735 121.223 0.223 0.000 2.323 67 L HA 0.607 4.943 4.340 -0.007 0.000 0.265 67 L C 0.343 177.255 176.870 0.070 0.000 1.012 67 L CA -0.883 54.092 54.840 0.226 0.000 0.820 67 L CB 2.552 44.703 42.059 0.152 0.000 1.334 67 L HN 0.052 nan 8.230 nan 0.000 0.427 68 G N -0.177 108.674 108.800 0.085 0.000 2.701 68 G HA2 0.352 4.308 3.960 -0.007 0.000 0.300 68 G HA3 0.352 4.308 3.960 -0.007 0.000 0.300 68 G C -2.328 172.554 174.900 -0.030 0.000 1.410 68 G CA -0.469 44.385 45.100 -0.409 0.000 1.014 68 G HN 0.550 nan 8.290 nan 0.000 0.509 69 W N 3.377 124.495 121.300 -0.304 0.000 2.303 69 W HA 0.514 5.171 4.660 -0.006 0.000 0.318 69 W C 0.587 176.988 176.519 -0.195 0.000 1.362 69 W CA 0.469 57.535 57.345 -0.466 0.000 1.234 69 W CB 1.022 30.195 29.460 -0.479 0.000 1.248 69 W HN 0.685 nan 8.180 nan 0.000 0.546 70 T N 1.693 115.739 114.554 -0.847 0.000 2.864 70 T HA 0.638 4.984 4.350 -0.007 0.000 0.299 70 T C -0.143 174.060 174.700 -0.827 0.000 1.166 70 T CA -0.814 60.945 62.100 -0.569 0.000 1.007 70 T CB 1.366 70.193 68.868 -0.069 0.000 1.219 70 T HN 0.462 nan 8.240 nan 0.000 0.506 71 T N -0.629 113.689 114.554 -0.394 0.000 2.902 71 T HA 0.722 5.068 4.350 -0.007 0.000 0.283 71 T C -0.668 174.017 174.700 -0.025 0.000 1.009 71 T CA -0.477 61.539 62.100 -0.140 0.000 1.051 71 T CB 1.256 70.138 68.868 0.023 0.000 0.999 71 T HN 0.952 nan 8.240 nan 0.000 0.474 72 H N -0.580 118.404 119.070 -0.144 0.000 2.943 72 H HA 0.516 5.067 4.556 -0.007 0.000 0.323 72 H C 1.191 176.451 175.328 -0.114 0.000 1.296 72 H CA -1.013 54.968 56.048 -0.113 0.000 1.155 72 H CB 1.788 31.485 29.762 -0.109 0.000 1.882 72 H HN 0.586 nan 8.280 nan 0.000 0.553 73 R N -0.150 120.209 120.500 -0.235 0.000 2.092 73 R HA -0.071 4.265 4.340 -0.007 0.000 0.231 73 R C 1.075 177.351 176.300 -0.040 0.000 1.119 73 R CA 1.545 57.565 56.100 -0.133 0.000 0.970 73 R CB 0.108 30.309 30.300 -0.165 0.000 0.864 73 R HN 0.594 nan 8.270 nan 0.000 0.440 74 Q N -0.540 119.291 119.800 0.051 0.000 2.360 74 Q HA 0.180 4.516 4.340 -0.007 0.000 0.202 74 Q C 0.422 176.380 176.000 -0.070 0.000 0.915 74 Q CA 0.267 56.075 55.803 0.007 0.000 0.943 74 Q CB 1.484 30.248 28.738 0.044 0.000 1.064 74 Q HN 0.424 nan 8.270 nan 0.000 0.511 75 G N -0.048 108.667 108.800 -0.141 0.000 2.384 75 G HA2 -0.064 3.892 3.960 -0.007 0.000 0.150 75 G HA3 -0.064 3.892 3.960 -0.007 0.000 0.150 75 G C -1.916 172.729 174.900 -0.424 0.000 1.269 75 G CA -0.937 43.947 45.100 -0.359 0.000 1.094 75 G HN 0.069 nan 8.290 nan 0.000 0.467 76 Y N 0.426 120.692 120.300 -0.057 0.000 2.429 76 Y HA 0.832 5.378 4.550 -0.007 0.000 0.342 76 Y C 0.352 176.114 175.900 -0.230 0.000 1.004 76 Y CA -0.832 57.133 58.100 -0.224 0.000 1.075 76 Y CB 1.904 40.321 38.460 -0.073 0.000 1.214 76 Y HN 0.882 nan 8.280 nan 0.000 0.455 77 L N -0.904 120.166 121.223 -0.254 0.000 2.720 77 L HA 0.639 4.975 4.340 -0.007 0.000 0.261 77 L C -2.089 174.601 176.870 -0.300 0.000 1.046 77 L CA -1.640 53.092 54.840 -0.181 0.000 0.886 77 L CB 1.193 43.182 42.059 -0.117 0.000 1.493 77 L HN 0.413 nan 8.230 nan 0.000 0.407 78 Y N -0.002 120.295 120.300 -0.005 0.000 2.320 78 Y HA 0.738 5.284 4.550 -0.007 0.000 0.334 78 Y C 0.552 176.497 175.900 0.075 0.000 1.055 78 Y CA 0.244 58.377 58.100 0.054 0.000 1.143 78 Y CB 2.052 40.569 38.460 0.095 0.000 1.193 78 Y HN 0.784 nan 8.280 nan 0.000 0.477 79 S N 4.200 120.092 115.700 0.320 0.000 2.536 79 S HA 0.410 4.876 4.470 -0.007 0.000 0.287 79 S C -2.236 172.620 174.600 0.427 0.000 1.101 79 S CA -1.877 56.497 58.200 0.289 0.000 0.950 79 S CB 1.608 64.938 63.200 0.216 0.000 1.056 79 S HN 0.458 nan 8.310 nan 0.000 0.481 80 P HA 0.202 nan 4.420 nan 0.000 0.241 80 P C -0.210 177.186 177.300 0.160 0.000 1.191 80 P CA 0.247 63.520 63.100 0.288 0.000 0.771 80 P CB 0.082 31.882 31.700 0.167 0.000 0.929 81 I N 0.703 121.278 120.570 0.009 0.000 2.474 81 I HA 0.262 4.428 4.170 -0.007 0.000 0.294 81 I C 0.178 175.941 176.117 -0.590 0.000 1.005 81 I CA -1.373 59.764 61.300 -0.271 0.000 1.113 81 I CB 1.665 39.582 38.000 -0.139 0.000 1.289 81 I HN -0.191 nan 8.210 nan 0.000 0.436 82 D N 8.626 128.382 120.400 -1.073 0.000 2.339 82 D HA 0.141 4.777 4.640 -0.007 0.000 0.256 82 D C -1.533 174.445 176.300 -0.537 0.000 1.214 82 D CA -1.747 51.440 54.000 -1.355 0.000 0.877 82 D CB 1.657 41.652 40.800 -1.341 0.000 1.111 82 D HN 0.244 nan 8.370 nan 0.000 0.478 83 P HA -0.157 nan 4.420 nan 0.000 0.225 83 P C 1.102 178.332 177.300 -0.116 0.000 1.148 83 P CA 0.944 63.968 63.100 -0.127 0.000 0.779 83 P CB 0.527 32.213 31.700 -0.024 0.000 0.780 84 Q N 0.454 120.171 119.800 -0.138 0.000 2.107 84 Q HA -0.054 4.282 4.340 -0.007 0.000 0.195 84 Q C 2.144 178.080 176.000 -0.108 0.000 0.964 84 Q CA 1.996 57.745 55.803 -0.090 0.000 0.833 84 Q CB -0.293 28.417 28.738 -0.046 0.000 0.910 84 Q HN 0.224 nan 8.270 nan 0.000 0.465 85 T N -2.660 111.798 114.554 -0.159 0.000 3.067 85 T HA 0.072 4.418 4.350 -0.007 0.000 0.261 85 T C 0.352 174.966 174.700 -0.144 0.000 1.110 85 T CA 0.806 62.822 62.100 -0.140 0.000 1.113 85 T CB -0.274 68.501 68.868 -0.155 0.000 0.917 85 T HN 0.600 nan 8.240 nan 0.000 0.499 86 N N 0.124 118.715 118.700 -0.181 0.000 2.753 86 N HA -0.148 4.588 4.740 -0.007 0.000 0.251 86 N C -0.511 174.905 175.510 -0.157 0.000 1.097 86 N CA 0.881 53.838 53.050 -0.155 0.000 0.786 86 N CB -1.138 37.290 38.487 -0.099 0.000 1.137 86 N HN 0.555 nan 8.380 nan 0.000 0.566 87 K N -0.220 120.059 120.400 -0.202 0.000 2.238 87 K HA 0.549 4.866 4.320 -0.007 0.000 0.239 87 K C -2.576 173.877 176.600 -0.245 0.000 0.987 87 K CA -2.061 54.123 56.287 -0.171 0.000 0.857 87 K CB 1.320 33.737 32.500 -0.137 0.000 1.154 87 K HN -0.222 nan 8.250 nan 0.000 0.439 88 P HA 0.008 nan 4.420 nan 0.000 0.272 88 P C -0.990 176.226 177.300 -0.140 0.000 1.240 88 P CA -0.194 62.822 63.100 -0.139 0.000 0.791 88 P CB 0.342 32.035 31.700 -0.012 0.000 0.978 89 W N 1.286 122.581 121.300 -0.008 0.000 2.150 89 W HA 0.251 4.910 4.660 -0.002 0.000 0.341 89 W C -1.756 174.727 176.519 -0.059 0.000 1.276 89 W CA -1.389 55.937 57.345 -0.030 0.000 1.238 89 W CB -1.102 28.351 29.460 -0.011 0.000 1.128 89 W HN 0.331 nan 8.180 nan 0.000 0.581 90 P HA 0.086 nan 4.420 nan 0.000 0.270 90 P C -0.439 176.852 177.300 -0.015 0.000 1.223 90 P CA -0.143 62.975 63.100 0.029 0.000 0.785 90 P CB 0.394 32.078 31.700 -0.026 0.000 0.923 91 A N 2.393 125.171 122.820 -0.069 0.000 2.406 91 A HA 0.282 4.598 4.320 -0.007 0.000 0.243 91 A C 0.363 177.858 177.584 -0.149 0.000 1.082 91 A CA -0.150 51.814 52.037 -0.121 0.000 0.786 91 A CB -0.454 18.479 19.000 -0.112 0.000 1.029 91 A HN 0.579 nan 8.150 nan 0.000 0.495 92 M N 2.586 122.103 119.600 -0.139 0.000 2.307 92 M HA 0.289 4.766 4.480 -0.007 0.000 0.346 92 M C -2.243 173.992 176.300 -0.108 0.000 1.552 92 M CA -1.420 53.828 55.300 -0.087 0.000 1.116 92 M CB -0.173 32.461 32.600 0.056 0.000 1.889 92 M HN 0.326 nan 8.290 nan 0.000 0.460 93 P HA 0.052 nan 4.420 nan 0.000 0.269 93 P C -0.180 177.139 177.300 0.032 0.000 1.215 93 P CA -0.151 62.834 63.100 -0.192 0.000 0.780 93 P CB 0.617 32.052 31.700 -0.441 0.000 0.898 94 Q N 1.913 121.735 119.800 0.037 0.000 2.124 94 Q HA -0.175 4.161 4.340 -0.007 0.000 0.202 94 Q C 1.885 177.988 176.000 0.171 0.000 0.977 94 Q CA 2.387 58.241 55.803 0.084 0.000 0.850 94 Q CB -0.890 27.867 28.738 0.032 0.000 0.901 94 Q HN 0.561 nan 8.270 nan 0.000 0.429 95 S N -1.012 114.803 115.700 0.193 0.000 2.382 95 S HA -0.123 4.343 4.470 -0.007 0.000 0.228 95 S C 1.754 176.565 174.600 0.352 0.000 1.027 95 S CA 1.007 59.351 58.200 0.239 0.000 0.991 95 S CB -0.657 62.690 63.200 0.245 0.000 0.823 95 S HN 0.318 nan 8.310 nan 0.000 0.469 96 F N 2.137 122.178 119.950 0.151 0.000 2.113 96 F HA 0.030 4.554 4.527 -0.005 0.000 0.297 96 F C 2.841 178.699 175.800 0.097 0.000 1.103 96 F CA 1.082 59.245 58.000 0.271 0.000 1.248 96 F CB -1.199 38.038 39.000 0.396 0.000 0.999 96 F HN 0.351 nan 8.300 nan 0.000 0.475 97 H N 0.505 119.721 119.070 0.242 0.000 2.321 97 H HA -0.141 4.411 4.556 -0.007 0.000 0.300 97 H C 1.829 177.140 175.328 -0.028 0.000 1.087 97 H CA 1.837 57.917 56.048 0.053 0.000 1.319 97 H CB -0.175 29.622 29.762 0.059 0.000 1.379 97 H HN 0.138 nan 8.280 nan 0.000 0.501 98 N N 1.019 119.811 118.700 0.153 0.000 2.120 98 N HA -0.136 4.600 4.740 -0.007 0.000 0.188 98 N C 2.222 177.731 175.510 -0.000 0.000 1.024 98 N CA 0.513 53.613 53.050 0.083 0.000 0.852 98 N CB -0.558 37.989 38.487 0.101 0.000 1.003 98 N HN 0.314 nan 8.380 nan 0.000 0.424 99 L N 0.541 121.755 121.223 -0.015 0.000 2.056 99 L HA -0.100 4.236 4.340 -0.007 0.000 0.207 99 L C 2.359 179.151 176.870 -0.131 0.000 1.078 99 L CA 1.334 56.162 54.840 -0.020 0.000 0.749 99 L CB -0.905 41.148 42.059 -0.011 0.000 0.901 99 L HN 0.256 nan 8.230 nan 0.000 0.433 100 C N -0.025 119.028 119.300 -0.411 0.000 2.446 100 C HA -0.197 4.259 4.460 -0.007 0.000 0.277 100 C C 2.883 177.692 174.990 -0.302 0.000 1.275 100 C CA 1.324 59.979 59.018 -0.605 0.000 1.727 100 C CB -0.619 26.371 27.740 -1.249 0.000 2.010 100 C HN 0.645 nan 8.230 nan 0.000 0.486 101 Q N -0.120 119.520 119.800 -0.265 0.000 2.084 101 Q HA -0.178 4.158 4.340 -0.007 0.000 0.202 101 Q C 2.495 178.463 176.000 -0.053 0.000 0.978 101 Q CA 1.621 57.332 55.803 -0.152 0.000 0.844 101 Q CB -0.130 28.514 28.738 -0.156 0.000 0.898 101 Q HN 0.661 nan 8.270 nan 0.000 0.426 102 R N -0.500 119.999 120.500 -0.002 0.000 2.092 102 R HA -0.068 4.268 4.340 -0.007 0.000 0.231 102 R C 2.252 178.578 176.300 0.044 0.000 1.119 102 R CA 1.039 57.202 56.100 0.105 0.000 0.970 102 R CB -0.229 30.204 30.300 0.222 0.000 0.864 102 R HN 0.261 nan 8.270 nan 0.000 0.440 103 A N 1.101 123.862 122.820 -0.098 0.000 1.897 103 A HA -0.024 4.292 4.320 -0.007 0.000 0.215 103 A C 2.329 179.706 177.584 -0.346 0.000 1.181 103 A CA 1.449 53.198 52.037 -0.481 0.000 0.620 103 A CB -0.507 18.238 19.000 -0.424 0.000 0.821 103 A HN 0.367 nan 8.150 nan 0.000 0.443 104 A N -0.901 121.802 122.820 -0.194 0.000 1.898 104 A HA -0.056 4.260 4.320 -0.007 0.000 0.216 104 A C 2.290 179.859 177.584 -0.024 0.000 1.181 104 A CA 2.225 54.198 52.037 -0.106 0.000 0.620 104 A CB -1.197 17.810 19.000 0.011 0.000 0.819 104 A HN 0.414 nan 8.150 nan 0.000 0.442 105 T N 0.354 114.888 114.554 -0.033 0.000 2.777 105 T HA 0.004 4.350 4.350 -0.007 0.000 0.266 105 T C 2.150 176.814 174.700 -0.060 0.000 1.040 105 T CA 1.446 63.534 62.100 -0.021 0.000 1.141 105 T CB -0.397 68.471 68.868 -0.001 0.000 0.868 105 T HN 0.572 nan 8.240 nan 0.000 0.444 106 A N 0.999 123.759 122.820 -0.101 0.000 2.067 106 A HA 0.319 4.635 4.320 -0.007 0.000 0.219 106 A C 2.298 179.785 177.584 -0.162 0.000 1.158 106 A CA 1.404 53.364 52.037 -0.128 0.000 0.661 106 A CB -0.565 18.316 19.000 -0.198 0.000 0.801 106 A HN 0.494 nan 8.150 nan 0.000 0.452 107 A N -2.038 120.685 122.820 -0.162 0.000 2.308 107 A HA 0.453 4.769 4.320 -0.007 0.000 0.217 107 A C 1.568 179.061 177.584 -0.152 0.000 1.216 107 A CA 1.022 52.980 52.037 -0.132 0.000 0.864 107 A CB -0.573 18.370 19.000 -0.095 0.000 0.902 107 A HN 1.782 nan 8.150 nan 0.000 0.499 108 G N -1.937 106.754 108.800 -0.181 0.000 2.130 108 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.216 108 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.216 108 G C -0.205 174.410 174.900 -0.475 0.000 0.999 108 G CA 0.248 45.156 45.100 -0.321 0.000 0.686 108 G HN 0.502 nan 8.290 nan 0.000 0.515 109 Y N -0.095 120.141 120.300 -0.106 0.000 2.658 109 Y HA 0.379 4.925 4.550 -0.006 0.000 0.362 109 Y C -1.216 174.675 175.900 -0.016 0.000 1.017 109 Y CA -1.588 56.469 58.100 -0.072 0.000 1.134 109 Y CB 1.598 39.972 38.460 -0.142 0.000 1.144 109 Y HN 0.124 nan 8.280 nan 0.000 0.655 110 P HA -0.047 nan 4.420 nan 0.000 0.236 110 P C 0.223 177.575 177.300 0.086 0.000 1.177 110 P CA 1.112 64.251 63.100 0.065 0.000 0.773 110 P CB 0.639 32.351 31.700 0.020 0.000 0.878 111 D N -1.006 119.466 120.400 0.120 0.000 2.339 111 D HA 0.036 4.672 4.640 -0.007 0.000 0.217 111 D C 0.301 176.685 176.300 0.140 0.000 1.050 111 D CA -0.192 53.872 54.000 0.107 0.000 0.856 111 D CB -0.459 40.395 40.800 0.091 0.000 0.922 111 D HN 0.121 nan 8.370 nan 0.000 0.518 112 F N 2.448 122.409 119.950 0.018 0.000 2.557 112 F HA 0.066 4.589 4.527 -0.006 0.000 0.384 112 F C 0.250 176.019 175.800 -0.052 0.000 1.057 112 F CA 0.161 58.146 58.000 -0.025 0.000 1.169 112 F CB 0.259 39.219 39.000 -0.066 0.000 1.070 112 F HN -0.256 nan 8.300 nan 0.000 0.554 113 Q N 8.620 128.095 119.800 -0.542 0.000 2.558 113 Q HA 0.285 4.621 4.340 -0.007 0.000 0.252 113 Q C -2.389 173.251 176.000 -0.601 0.000 1.015 113 Q CA -2.095 53.444 55.803 -0.441 0.000 0.720 113 Q CB 1.544 30.187 28.738 -0.158 0.000 1.215 113 Q HN 0.427 nan 8.270 nan 0.000 0.500 114 P HA 0.048 nan 4.420 nan 0.000 0.275 114 P C -0.565 176.675 177.300 -0.099 0.000 1.227 114 P CA -0.055 62.783 63.100 -0.437 0.000 0.781 114 P CB 1.116 32.699 31.700 -0.195 0.000 0.906 115 D N 0.429 120.798 120.400 -0.050 0.000 2.469 115 D HA 0.391 5.027 4.640 -0.007 0.000 0.215 115 D C -0.059 176.270 176.300 0.049 0.000 1.154 115 D CA -0.438 53.592 54.000 0.050 0.000 0.832 115 D CB 0.302 41.133 40.800 0.051 0.000 1.008 115 D HN 0.392 nan 8.370 nan 0.000 0.506 116 A N -0.416 122.425 122.820 0.034 0.000 2.488 116 A HA 0.627 4.943 4.320 -0.007 0.000 0.298 116 A C -1.496 176.106 177.584 0.031 0.000 1.044 116 A CA -0.844 51.212 52.037 0.031 0.000 0.693 116 A CB 1.691 20.719 19.000 0.047 0.000 1.272 116 A HN 0.295 nan 8.150 nan 0.000 0.402 117 C N 3.721 122.981 119.300 -0.068 0.000 2.478 117 C HA 0.645 5.101 4.460 -0.007 0.000 0.334 117 C C -1.081 173.793 174.990 -0.194 0.000 1.106 117 C CA -0.552 58.327 59.018 -0.232 0.000 1.363 117 C CB -0.310 27.225 27.740 -0.342 0.000 1.941 117 C HN 1.062 nan 8.230 nan 0.000 0.436 118 L N 7.568 128.698 121.223 -0.155 0.000 2.290 118 L HA 0.636 4.972 4.340 -0.007 0.000 0.284 118 L C -0.356 176.468 176.870 -0.077 0.000 1.078 118 L CA 0.265 55.038 54.840 -0.111 0.000 0.815 118 L CB 0.627 42.639 42.059 -0.079 0.000 1.162 118 L HN 0.612 nan 8.230 nan 0.000 0.435 119 I N 5.660 126.222 120.570 -0.013 0.000 2.330 119 I HA 0.333 4.499 4.170 -0.007 0.000 0.289 119 I C -0.185 176.104 176.117 0.286 0.000 1.001 119 I CA -0.337 61.038 61.300 0.126 0.000 1.193 119 I CB 0.709 38.783 38.000 0.124 0.000 1.345 119 I HN 0.634 nan 8.210 nan 0.000 0.461 120 N N 6.421 125.284 118.700 0.271 0.000 2.430 120 N HA 0.447 5.184 4.740 -0.007 0.000 0.292 120 N C -0.687 174.934 175.510 0.185 0.000 1.051 120 N CA -0.809 52.342 53.050 0.169 0.000 0.917 120 N CB 2.081 40.613 38.487 0.075 0.000 1.164 120 N HN 0.479 nan 8.380 nan 0.000 0.484 121 R N 2.718 123.153 120.500 -0.108 0.000 2.393 121 R HA 0.275 4.612 4.340 -0.007 0.000 0.315 121 R C -1.593 174.459 176.300 -0.414 0.000 0.952 121 R CA -0.513 55.407 56.100 -0.300 0.000 0.842 121 R CB 0.666 30.494 30.300 -0.787 0.000 1.163 121 R HN 0.525 nan 8.270 nan 0.000 0.450 122 Y N 2.669 122.849 120.300 -0.199 0.000 2.369 122 Y HA 0.450 4.996 4.550 -0.006 0.000 0.337 122 Y C 0.527 176.330 175.900 -0.162 0.000 0.961 122 Y CA -0.443 57.578 58.100 -0.132 0.000 1.186 122 Y CB 1.911 40.324 38.460 -0.079 0.000 1.139 122 Y HN 0.677 nan 8.280 nan 0.000 0.494 123 A N 5.223 128.032 122.820 -0.019 0.000 2.271 123 A HA 0.635 4.951 4.320 -0.007 0.000 0.288 123 A C -2.623 174.973 177.584 0.020 0.000 1.094 123 A CA -1.959 50.059 52.037 -0.032 0.000 0.828 123 A CB 0.077 19.052 19.000 -0.043 0.000 1.091 123 A HN 0.488 nan 8.150 nan 0.000 0.493 124 P HA 0.268 nan 4.420 nan 0.000 0.263 124 P C 0.910 178.230 177.300 0.034 0.000 1.195 124 P CA 2.030 65.146 63.100 0.026 0.000 0.762 124 P CB 0.638 32.351 31.700 0.022 0.000 0.799 125 G N 2.369 111.195 108.800 0.043 0.000 2.217 125 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.246 125 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.246 125 G C 0.463 175.401 174.900 0.063 0.000 0.990 125 G CA -0.042 45.084 45.100 0.044 0.000 0.627 125 G HN 0.835 nan 8.290 nan 0.000 0.522 126 A N 0.615 123.488 122.820 0.089 0.000 2.477 126 A HA 0.600 4.916 4.320 -0.007 0.000 0.246 126 A C 0.599 178.305 177.584 0.204 0.000 1.078 126 A CA 1.287 53.397 52.037 0.122 0.000 0.770 126 A CB 0.212 19.276 19.000 0.107 0.000 1.011 126 A HN 1.305 nan 8.150 nan 0.000 0.494 127 K N 0.539 121.037 120.400 0.164 0.000 2.466 127 K HA 0.834 5.150 4.320 -0.007 0.000 0.260 127 K C -1.851 174.846 176.600 0.161 0.000 1.011 127 K CA -0.928 55.460 56.287 0.170 0.000 0.871 127 K CB 1.524 34.074 32.500 0.083 0.000 1.404 127 K HN 0.432 nan 8.250 nan 0.000 0.450 128 L N 1.588 122.902 121.223 0.151 0.000 2.491 128 L HA 0.290 4.626 4.340 -0.007 0.000 0.267 128 L C -0.726 176.182 176.870 0.064 0.000 0.971 128 L CA 0.014 54.915 54.840 0.102 0.000 0.857 128 L CB 1.916 44.080 42.059 0.174 0.000 1.226 128 L HN 0.918 nan 8.230 nan 0.000 0.408 129 S N 4.168 119.892 115.700 0.040 0.000 2.600 129 S HA 0.474 4.940 4.470 -0.007 0.000 0.265 129 S C 0.348 174.996 174.600 0.080 0.000 1.325 129 S CA -0.769 57.450 58.200 0.032 0.000 1.002 129 S CB 0.492 63.701 63.200 0.015 0.000 0.921 129 S HN 0.592 nan 8.310 nan 0.000 0.554 130 L N 3.977 125.214 121.223 0.023 0.000 2.628 130 L HA 0.140 4.477 4.340 -0.007 0.000 0.274 130 L C 0.838 177.792 176.870 0.139 0.000 1.209 130 L CA 0.404 55.253 54.840 0.014 0.000 0.930 130 L CB -0.753 41.293 42.059 -0.021 0.000 1.183 130 L HN 0.850 nan 8.230 nan 0.000 0.492 131 H N 2.367 121.373 119.070 -0.107 0.000 2.990 131 H HA 0.484 5.036 4.556 -0.006 0.000 0.336 131 H C -1.562 173.494 175.328 -0.452 0.000 1.306 131 H CA -1.145 54.808 56.048 -0.158 0.000 1.118 131 H CB 1.492 31.112 29.762 -0.236 0.000 1.856 131 H HN 0.498 nan 8.280 nan 0.000 0.538 132 Q N 0.391 119.947 119.800 -0.406 0.000 2.345 132 Q HA 0.280 4.616 4.340 -0.007 0.000 0.268 132 Q C -1.273 174.692 176.000 -0.058 0.000 1.054 132 Q CA -0.946 54.628 55.803 -0.381 0.000 0.835 132 Q CB 2.040 30.483 28.738 -0.492 0.000 1.339 132 Q HN 0.492 nan 8.270 nan 0.000 0.447 133 D N 2.089 122.519 120.400 0.050 0.000 2.456 133 D HA 0.105 4.741 4.640 -0.007 0.000 0.219 133 D C -0.095 176.255 176.300 0.083 0.000 1.126 133 D CA -0.016 54.036 54.000 0.086 0.000 0.890 133 D CB 0.475 41.326 40.800 0.084 0.000 1.025 133 D HN 0.344 nan 8.370 nan 0.000 0.511 134 K N 0.606 121.080 120.400 0.122 0.000 2.676 134 K HA 0.212 4.528 4.320 -0.007 0.000 0.205 134 K C -0.376 176.342 176.600 0.196 0.000 1.084 134 K CA -0.422 55.943 56.287 0.130 0.000 1.057 134 K CB 0.775 33.328 32.500 0.088 0.000 0.791 134 K HN -0.029 nan 8.250 nan 0.000 0.484 135 D N 1.502 122.072 120.400 0.283 0.000 2.350 135 D HA 0.004 4.640 4.640 -0.007 0.000 0.213 135 D C -0.475 176.075 176.300 0.417 0.000 1.031 135 D CA 0.453 54.670 54.000 0.362 0.000 0.861 135 D CB 0.501 41.552 40.800 0.418 0.000 0.926 135 D HN 0.323 nan 8.370 nan 0.000 0.520 136 E N 1.646 122.043 120.200 0.330 0.000 2.313 136 E HA 0.102 4.448 4.350 -0.007 0.000 0.276 136 E C -1.229 175.441 176.600 0.117 0.000 1.031 136 E CA -1.416 55.099 56.400 0.191 0.000 0.857 136 E CB 0.994 30.780 29.700 0.144 0.000 1.040 136 E HN -0.038 nan 8.360 nan 0.000 0.408 137 P HA -0.133 nan 4.420 nan 0.000 0.217 137 P C -0.226 177.104 177.300 0.050 0.000 1.150 137 P CA 1.131 64.264 63.100 0.055 0.000 0.832 137 P CB 0.398 32.117 31.700 0.030 0.000 0.787 138 D N -0.358 120.070 120.400 0.047 0.000 2.462 138 D HA 0.201 4.838 4.640 -0.007 0.000 0.245 138 D C 1.018 177.347 176.300 0.048 0.000 1.122 138 D CA -0.474 53.554 54.000 0.046 0.000 0.864 138 D CB 0.634 41.461 40.800 0.045 0.000 1.098 138 D HN -0.130 nan 8.370 nan 0.000 0.541 139 L N 2.922 124.171 121.223 0.043 0.000 2.622 139 L HA 0.090 4.426 4.340 -0.007 0.000 0.233 139 L C 2.084 178.962 176.870 0.014 0.000 1.156 139 L CA 0.379 55.238 54.840 0.031 0.000 0.866 139 L CB 0.007 42.085 42.059 0.031 0.000 0.980 139 L HN 0.187 nan 8.230 nan 0.000 0.448 140 R N 0.429 120.944 120.500 0.025 0.000 2.200 140 R HA 0.164 4.500 4.340 -0.007 0.000 0.208 140 R C 1.002 177.311 176.300 0.015 0.000 1.033 140 R CA 0.300 56.416 56.100 0.028 0.000 1.000 140 R CB 0.042 30.370 30.300 0.047 0.000 0.906 140 R HN 0.214 nan 8.270 nan 0.000 0.462 141 A N 3.371 126.201 122.820 0.018 0.000 2.409 141 A HA 0.276 4.592 4.320 -0.007 0.000 0.262 141 A C -2.072 175.424 177.584 -0.146 0.000 1.113 141 A CA -1.394 50.646 52.037 0.005 0.000 0.790 141 A CB 0.076 19.161 19.000 0.141 0.000 1.046 141 A HN -0.016 nan 8.150 nan 0.000 0.496 142 P HA 0.409 nan 4.420 nan 0.000 0.277 142 P C -0.731 176.272 177.300 -0.495 0.000 1.271 142 P CA -0.193 62.530 63.100 -0.629 0.000 0.795 142 P CB 0.914 31.900 31.700 -1.190 0.000 1.101 143 I N 0.154 120.545 120.570 -0.298 0.000 2.436 143 I HA 0.221 4.387 4.170 -0.007 0.000 0.289 143 I C -0.314 175.746 176.117 -0.096 0.000 1.010 143 I CA -1.142 60.117 61.300 -0.069 0.000 1.098 143 I CB 2.202 40.232 38.000 0.050 0.000 1.266 143 I HN -0.033 nan 8.210 nan 0.000 0.434 144 V N 5.201 125.106 119.914 -0.016 0.000 2.350 144 V HA 0.237 4.353 4.120 -0.007 0.000 0.276 144 V C 0.254 176.444 176.094 0.160 0.000 1.028 144 V CA -0.268 62.017 62.300 -0.025 0.000 0.860 144 V CB 1.370 33.174 31.823 -0.032 0.000 0.990 144 V HN 0.759 nan 8.190 nan 0.000 0.453 145 S N 4.951 120.676 115.700 0.042 0.000 2.442 145 S HA 0.681 5.147 4.470 -0.007 0.000 0.297 145 S C -0.706 173.908 174.600 0.023 0.000 1.131 145 S CA -0.480 57.771 58.200 0.086 0.000 1.092 145 S CB 1.172 64.473 63.200 0.169 0.000 0.998 145 S HN 0.474 nan 8.310 nan 0.000 0.478 146 V N 4.862 124.812 119.914 0.061 0.000 2.407 146 V HA 0.468 4.584 4.120 -0.007 0.000 0.291 146 V C -0.131 175.978 176.094 0.024 0.000 1.018 146 V CA -0.724 61.593 62.300 0.029 0.000 0.842 146 V CB 1.626 33.483 31.823 0.056 0.000 0.996 146 V HN 0.883 nan 8.190 nan 0.000 0.426 147 S N 5.950 121.654 115.700 0.006 0.000 2.508 147 S HA 0.821 5.287 4.470 -0.007 0.000 0.284 147 S C -0.502 174.106 174.600 0.012 0.000 1.192 147 S CA -0.473 57.742 58.200 0.025 0.000 1.070 147 S CB 0.989 64.194 63.200 0.009 0.000 1.004 147 S HN 0.527 nan 8.310 nan 0.000 0.493 148 L N 2.034 123.305 121.223 0.079 0.000 2.422 148 L HA 0.751 5.087 4.340 -0.007 0.000 0.264 148 L C 0.680 177.601 176.870 0.085 0.000 0.984 148 L CA -0.486 54.440 54.840 0.144 0.000 0.819 148 L CB 1.839 44.027 42.059 0.215 0.000 1.330 148 L HN 0.924 nan 8.230 nan 0.000 0.410 149 G N 1.871 110.635 108.800 -0.060 0.000 2.496 149 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.243 149 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.243 149 G C -0.424 174.239 174.900 -0.394 0.000 1.176 149 G CA -0.615 44.138 45.100 -0.578 0.000 0.940 149 G HN 0.492 nan 8.290 nan 0.000 0.573 150 L N 3.566 124.672 121.223 -0.196 0.000 2.485 150 L HA 0.278 4.614 4.340 -0.007 0.000 0.275 150 L C -1.140 175.711 176.870 -0.032 0.000 1.207 150 L CA -1.061 53.745 54.840 -0.057 0.000 0.855 150 L CB 0.400 42.430 42.059 -0.048 0.000 1.114 150 L HN 0.488 nan 8.230 nan 0.000 0.485 151 P HA 0.239 nan 4.420 nan 0.000 0.275 151 P C -1.231 176.061 177.300 -0.013 0.000 1.228 151 P CA -0.342 62.768 63.100 0.017 0.000 0.786 151 P CB 1.499 33.227 31.700 0.047 0.000 0.927 152 A N 3.230 126.039 122.820 -0.019 0.000 2.498 152 A HA 0.652 4.968 4.320 -0.007 0.000 0.298 152 A C -0.497 177.108 177.584 0.034 0.000 1.075 152 A CA -0.915 51.099 52.037 -0.040 0.000 0.714 152 A CB 1.045 19.948 19.000 -0.162 0.000 1.299 152 A HN 0.448 nan 8.150 nan 0.000 0.407 153 I N 1.819 122.414 120.570 0.041 0.000 2.301 153 I HA 0.217 4.383 4.170 -0.007 0.000 0.292 153 I C -0.674 175.529 176.117 0.145 0.000 1.046 153 I CA -0.032 61.327 61.300 0.097 0.000 1.282 153 I CB 0.488 38.522 38.000 0.058 0.000 1.409 153 I HN 0.621 nan 8.210 nan 0.000 0.484 154 F N 7.349 127.349 119.950 0.084 0.000 2.420 154 F HA 0.307 4.830 4.527 -0.007 0.000 0.352 154 F C 0.280 176.205 175.800 0.208 0.000 1.108 154 F CA -0.272 57.811 58.000 0.138 0.000 1.162 154 F CB 0.698 39.813 39.000 0.192 0.000 1.118 154 F HN 0.466 nan 8.300 nan 0.000 0.510 155 Q N 6.806 126.478 119.800 -0.214 0.000 2.337 155 Q HA 0.625 4.961 4.340 -0.007 0.000 0.266 155 Q C -1.687 174.227 176.000 -0.145 0.000 1.023 155 Q CA -0.836 54.906 55.803 -0.101 0.000 0.829 155 Q CB 2.377 31.039 28.738 -0.126 0.000 1.306 155 Q HN 0.657 nan 8.270 nan 0.000 0.449 156 F N -1.027 118.848 119.950 -0.125 0.000 2.613 156 F HA 0.905 5.428 4.527 -0.007 0.000 0.310 156 F C -0.307 175.429 175.800 -0.107 0.000 1.085 156 F CA -0.741 57.212 58.000 -0.077 0.000 0.945 156 F CB 1.399 40.489 39.000 0.150 0.000 1.298 156 F HN 0.677 nan 8.300 nan 0.000 0.455 157 G N 0.288 109.054 108.800 -0.055 0.000 3.267 157 G HA2 0.672 4.628 3.960 -0.007 0.000 0.200 157 G HA3 0.672 4.628 3.960 -0.007 0.000 0.200 157 G C -0.454 174.119 174.900 -0.544 0.000 1.603 157 G CA -0.285 44.661 45.100 -0.256 0.000 0.753 157 G HN 1.123 nan 8.290 nan 0.000 0.755 158 G N -1.162 107.415 108.800 -0.372 0.000 3.183 158 G HA2 0.453 4.409 3.960 -0.007 0.000 0.247 158 G HA3 0.453 4.409 3.960 -0.007 0.000 0.247 158 G C 1.031 175.972 174.900 0.069 0.000 1.211 158 G CA 0.130 44.959 45.100 -0.452 0.000 0.835 158 G HN 0.979 nan 8.290 nan 0.000 0.604 159 L N -1.461 119.866 121.223 0.172 0.000 2.217 159 L HA 0.360 4.696 4.340 -0.007 0.000 0.211 159 L C 0.873 177.929 176.870 0.309 0.000 1.107 159 L CA 0.818 55.809 54.840 0.253 0.000 0.783 159 L CB -0.538 41.640 42.059 0.198 0.000 0.919 159 L HN 0.310 nan 8.230 nan 0.000 0.442 160 K N -1.254 119.274 120.400 0.212 0.000 2.328 160 K HA 0.427 4.743 4.320 -0.007 0.000 0.246 160 K C 0.139 176.659 176.600 -0.133 0.000 0.955 160 K CA -1.045 55.318 56.287 0.126 0.000 0.817 160 K CB 1.793 34.322 32.500 0.048 0.000 1.208 160 K HN -0.304 nan 8.250 nan 0.000 0.432 161 R N 1.002 121.249 120.500 -0.422 0.000 2.117 161 R HA -0.096 4.240 4.340 -0.007 0.000 0.243 161 R C 0.666 176.772 176.300 -0.323 0.000 1.143 161 R CA 1.337 57.069 56.100 -0.615 0.000 0.968 161 R CB -0.538 29.450 30.300 -0.519 0.000 0.863 161 R HN 0.666 nan 8.270 nan 0.000 0.444 162 N N 1.336 119.918 118.700 -0.197 0.000 2.434 162 N HA -0.024 4.712 4.740 -0.007 0.000 0.196 162 N C -0.501 174.937 175.510 -0.121 0.000 1.183 162 N CA 0.309 53.276 53.050 -0.139 0.000 0.849 162 N CB 0.077 38.506 38.487 -0.097 0.000 0.992 162 N HN 0.101 nan 8.380 nan 0.000 0.460 163 D N 1.847 122.166 120.400 -0.135 0.000 2.345 163 D HA 0.155 4.792 4.640 -0.007 0.000 0.247 163 D C -1.903 174.308 176.300 -0.149 0.000 1.108 163 D CA -1.239 52.684 54.000 -0.127 0.000 0.894 163 D CB 0.784 41.505 40.800 -0.132 0.000 1.203 163 D HN 0.117 nan 8.370 nan 0.000 0.430 164 P HA 0.029 nan 4.420 nan 0.000 0.264 164 P C -0.560 176.618 177.300 -0.204 0.000 1.193 164 P CA -0.286 62.725 63.100 -0.148 0.000 0.763 164 P CB 0.535 32.163 31.700 -0.121 0.000 0.810 165 L N 3.929 125.031 121.223 -0.201 0.000 2.331 165 L HA 0.276 4.612 4.340 -0.007 0.000 0.278 165 L C 1.145 177.827 176.870 -0.312 0.000 1.106 165 L CA 0.582 55.268 54.840 -0.257 0.000 0.824 165 L CB 0.076 42.020 42.059 -0.191 0.000 1.142 165 L HN 0.258 nan 8.230 nan 0.000 0.443 166 K N 3.579 123.658 120.400 -0.533 0.000 2.259 166 K HA 0.635 4.951 4.320 -0.007 0.000 0.252 166 K C -0.683 175.626 176.600 -0.485 0.000 0.936 166 K CA -0.861 55.076 56.287 -0.582 0.000 0.810 166 K CB 2.142 34.096 32.500 -0.910 0.000 1.143 166 K HN 0.449 nan 8.250 nan 0.000 0.427 167 R N 1.475 121.876 120.500 -0.164 0.000 2.598 167 R HA 0.576 4.912 4.340 -0.007 0.000 0.279 167 R C -1.120 175.312 176.300 0.220 0.000 0.984 167 R CA -1.052 55.074 56.100 0.043 0.000 0.999 167 R CB 0.984 31.301 30.300 0.028 0.000 1.114 167 R HN 0.280 nan 8.270 nan 0.000 0.493 168 L N 2.720 124.154 121.223 0.351 0.000 2.580 168 L HA 0.312 4.648 4.340 -0.007 0.000 0.266 168 L C -1.709 175.323 176.870 0.271 0.000 0.955 168 L CA -0.632 54.424 54.840 0.360 0.000 0.886 168 L CB 1.823 44.215 42.059 0.556 0.000 1.263 168 L HN 0.477 nan 8.230 nan 0.000 0.406 169 L N 5.274 126.596 121.223 0.164 0.000 2.367 169 L HA 0.480 4.816 4.340 -0.007 0.000 0.275 169 L C -1.029 175.897 176.870 0.093 0.000 1.129 169 L CA 0.408 55.319 54.840 0.119 0.000 0.839 169 L CB 0.601 42.709 42.059 0.081 0.000 1.133 169 L HN 0.571 nan 8.230 nan 0.000 0.453 170 L N 5.782 127.055 121.223 0.082 0.000 2.298 170 L HA 0.496 4.833 4.340 -0.007 0.000 0.284 170 L C -0.060 176.831 176.870 0.034 0.000 1.013 170 L CA -0.425 54.438 54.840 0.039 0.000 0.824 170 L CB 1.320 43.397 42.059 0.030 0.000 1.221 170 L HN 0.668 nan 8.230 nan 0.000 0.418 171 E N 0.920 121.143 120.200 0.039 0.000 2.285 171 E HA 0.257 4.603 4.350 -0.007 0.000 0.254 171 E C -0.515 176.137 176.600 0.087 0.000 1.011 171 E CA -0.952 55.490 56.400 0.071 0.000 0.873 171 E CB 1.406 31.160 29.700 0.091 0.000 1.229 171 E HN 0.464 nan 8.360 nan 0.000 0.422 172 H N 0.101 119.192 119.070 0.034 0.000 3.157 172 H HA -0.060 4.492 4.556 -0.007 0.000 0.299 172 H C 0.801 176.200 175.328 0.118 0.000 0.961 172 H CA 1.780 57.850 56.048 0.037 0.000 1.428 172 H CB 0.063 29.867 29.762 0.069 0.000 1.459 172 H HN 0.820 nan 8.280 nan 0.000 0.566 173 G N 4.618 113.203 108.800 -0.358 0.000 2.195 173 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.246 173 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.246 173 G C -0.088 174.787 174.900 -0.042 0.000 0.984 173 G CA 0.201 45.171 45.100 -0.216 0.000 0.633 173 G HN 0.664 nan 8.290 nan 0.000 0.525 174 D N 0.611 120.993 120.400 -0.031 0.000 2.417 174 D HA 0.459 5.095 4.640 -0.007 0.000 0.250 174 D C 0.366 176.630 176.300 -0.061 0.000 1.166 174 D CA 0.338 54.319 54.000 -0.032 0.000 0.881 174 D CB 1.693 42.467 40.800 -0.044 0.000 1.164 174 D HN 0.224 nan 8.370 nan 0.000 0.467 175 V N 3.029 122.890 119.914 -0.090 0.000 2.540 175 V HA 0.433 4.549 4.120 -0.007 0.000 0.302 175 V C -0.011 175.887 176.094 -0.327 0.000 1.035 175 V CA -0.783 61.419 62.300 -0.164 0.000 0.873 175 V CB 2.100 33.840 31.823 -0.138 0.000 0.992 175 V HN 0.240 nan 8.190 nan 0.000 0.428 176 V N 4.895 124.544 119.914 -0.443 0.000 2.588 176 V HA 0.475 4.591 4.120 -0.007 0.000 0.304 176 V C -0.372 175.223 176.094 -0.832 0.000 1.042 176 V CA -0.733 61.099 62.300 -0.780 0.000 0.877 176 V CB 2.139 33.208 31.823 -1.257 0.000 0.996 176 V HN 0.569 nan 8.190 nan 0.000 0.425 177 V N 3.588 123.037 119.914 -0.775 0.000 2.304 177 V HA 0.288 4.404 4.120 -0.007 0.000 0.269 177 V C -0.704 174.998 176.094 -0.653 0.000 1.036 177 V CA -0.464 61.464 62.300 -0.620 0.000 0.840 177 V CB 0.647 32.192 31.823 -0.463 0.000 1.036 177 V HN 0.931 nan 8.190 nan 0.000 0.466 178 W N 4.153 125.219 121.300 -0.389 0.000 2.430 178 W HA 0.594 5.250 4.660 -0.007 0.000 0.380 178 W C 0.941 177.225 176.519 -0.391 0.000 1.045 178 W CA -0.186 56.928 57.345 -0.384 0.000 1.547 178 W CB 0.722 29.954 29.460 -0.380 0.000 1.554 178 W HN 0.686 nan 8.180 nan 0.000 0.378 179 G N 0.712 109.412 108.800 -0.165 0.000 2.932 179 G HA2 0.653 4.609 3.960 -0.007 0.000 0.283 179 G HA3 0.653 4.609 3.960 -0.007 0.000 0.283 179 G C 0.543 175.392 174.900 -0.085 0.000 1.336 179 G CA -0.128 44.880 45.100 -0.153 0.000 1.056 179 G HN 0.775 nan 8.290 nan 0.000 0.522 180 G N -0.263 108.522 108.800 -0.026 0.000 2.634 180 G HA2 -0.366 3.590 3.960 -0.007 0.000 0.309 180 G HA3 -0.366 3.590 3.960 -0.007 0.000 0.309 180 G C 1.137 175.968 174.900 -0.116 0.000 1.265 180 G CA 1.108 46.180 45.100 -0.046 0.000 0.998 180 G HN 0.871 nan 8.290 nan 0.000 0.551 181 E N 0.410 120.515 120.200 -0.159 0.000 2.150 181 E HA -0.058 4.288 4.350 -0.007 0.000 0.193 181 E C 2.870 179.062 176.600 -0.681 0.000 0.985 181 E CA 1.667 57.923 56.400 -0.239 0.000 0.814 181 E CB -0.212 29.428 29.700 -0.100 0.000 0.752 181 E HN 0.653 nan 8.360 nan 0.000 0.466 182 S N 0.409 115.620 115.700 -0.815 0.000 2.442 182 S HA -0.179 4.287 4.470 -0.007 0.000 0.236 182 S C 1.890 176.167 174.600 -0.537 0.000 1.007 182 S CA 0.976 58.532 58.200 -1.074 0.000 0.965 182 S CB -0.170 62.812 63.200 -0.364 0.000 0.773 182 S HN 0.097 nan 8.310 nan 0.000 0.504 183 R N 0.948 121.264 120.500 -0.307 0.000 2.148 183 R HA 0.189 4.525 4.340 -0.007 0.000 0.227 183 R C 1.679 177.888 176.300 -0.151 0.000 1.103 183 R CA 1.130 57.122 56.100 -0.181 0.000 0.983 183 R CB -0.596 29.629 30.300 -0.124 0.000 0.874 183 R HN 0.426 nan 8.270 nan 0.000 0.451 184 L N -0.001 121.147 121.223 -0.126 0.000 2.607 184 L HA 0.249 4.585 4.340 -0.007 0.000 0.228 184 L C 0.148 177.099 176.870 0.134 0.000 1.123 184 L CA 0.196 55.033 54.840 -0.006 0.000 0.890 184 L CB -0.758 41.323 42.059 0.036 0.000 1.103 184 L HN 0.086 nan 8.230 nan 0.000 0.468 185 F N -0.531 119.396 119.950 -0.039 0.000 2.506 185 F HA -0.015 4.508 4.527 -0.007 0.000 0.351 185 F C 0.600 176.419 175.800 0.030 0.000 1.136 185 F CA -0.718 57.302 58.000 0.033 0.000 1.298 185 F CB 0.383 39.426 39.000 0.071 0.000 1.145 185 F HN -0.100 nan 8.300 nan 0.000 0.593 186 Y N 2.914 123.317 120.300 0.173 0.000 2.377 186 Y HA 0.104 4.650 4.550 -0.007 0.000 0.330 186 Y C 0.702 176.572 175.900 -0.050 0.000 1.108 186 Y CA 0.043 58.130 58.100 -0.022 0.000 1.308 186 Y CB 0.120 38.534 38.460 -0.076 0.000 1.216 186 Y HN 0.368 nan 8.280 nan 0.000 0.518 187 H N 1.006 119.926 119.070 -0.251 0.000 2.990 187 H HA 0.900 5.452 4.556 -0.007 0.000 0.343 187 H C -0.664 174.354 175.328 -0.516 0.000 1.270 187 H CA -1.173 54.597 56.048 -0.464 0.000 1.118 187 H CB 1.689 31.077 29.762 -0.624 0.000 1.861 187 H HN 0.751 nan 8.280 nan 0.000 0.544 188 G N -0.041 108.442 108.800 -0.529 0.000 2.488 188 G HA2 0.422 4.378 3.960 -0.007 0.000 0.301 188 G HA3 0.422 4.378 3.960 -0.007 0.000 0.301 188 G C -1.927 172.808 174.900 -0.275 0.000 1.339 188 G CA -0.738 44.200 45.100 -0.270 0.000 0.803 188 G HN 0.456 nan 8.290 nan 0.000 0.482 189 I N 0.938 121.471 120.570 -0.061 0.000 2.466 189 I HA 0.347 4.513 4.170 -0.007 0.000 0.289 189 I C 0.157 176.272 176.117 -0.003 0.000 1.026 189 I CA -0.531 60.752 61.300 -0.028 0.000 1.078 189 I CB 1.529 39.522 38.000 -0.011 0.000 1.249 189 I HN 0.563 nan 8.210 nan 0.000 0.429 190 Q N 5.771 125.561 119.800 -0.017 0.000 2.368 190 Q HA 0.266 4.602 4.340 -0.007 0.000 0.237 190 Q C -2.180 173.828 176.000 0.013 0.000 0.987 190 Q CA -1.486 54.315 55.803 -0.003 0.000 0.896 190 Q CB 0.349 29.084 28.738 -0.005 0.000 1.241 190 Q HN 0.284 nan 8.270 nan 0.000 0.485 191 P HA -0.126 nan 4.420 nan 0.000 0.258 191 P C -0.873 176.443 177.300 0.027 0.000 1.172 191 P CA 0.204 63.326 63.100 0.037 0.000 0.762 191 P CB 0.214 31.931 31.700 0.029 0.000 0.764 192 L N 5.057 126.304 121.223 0.039 0.000 2.534 192 L HA 0.019 4.355 4.340 -0.007 0.000 0.271 192 L C 0.576 177.459 176.870 0.021 0.000 1.178 192 L CA 0.574 55.424 54.840 0.016 0.000 0.907 192 L CB -0.235 41.844 42.059 0.034 0.000 1.164 192 L HN 0.243 nan 8.230 nan 0.000 0.482 193 K N 4.536 124.945 120.400 0.015 0.000 2.326 193 K HA 0.383 4.699 4.320 -0.007 0.000 0.275 193 K C 0.056 176.672 176.600 0.026 0.000 1.018 193 K CA -0.153 56.147 56.287 0.022 0.000 0.962 193 K CB 0.603 33.117 32.500 0.023 0.000 0.953 193 K HN 0.790 nan 8.250 nan 0.000 0.475 194 A N 1.889 124.727 122.820 0.032 0.000 2.462 194 A HA 0.550 4.866 4.320 -0.007 0.000 0.243 194 A C 0.511 178.127 177.584 0.054 0.000 1.076 194 A CA 0.629 52.690 52.037 0.040 0.000 0.773 194 A CB 0.358 19.382 19.000 0.039 0.000 1.010 194 A HN 0.838 nan 8.150 nan 0.000 0.493 195 G N -0.565 108.279 108.800 0.074 0.000 2.341 195 G HA2 0.474 4.430 3.960 -0.007 0.000 0.299 195 G HA3 0.474 4.430 3.960 -0.007 0.000 0.299 195 G C -1.612 173.393 174.900 0.175 0.000 1.274 195 G CA -0.448 44.719 45.100 0.112 0.000 0.853 195 G HN 1.171 nan 8.290 nan 0.000 0.493 196 F N 0.781 120.749 119.950 0.030 0.000 2.551 196 F HA 0.791 5.314 4.527 -0.007 0.000 0.316 196 F C -0.766 175.066 175.800 0.052 0.000 1.089 196 F CA -0.736 57.282 58.000 0.031 0.000 0.915 196 F CB 2.286 41.289 39.000 0.005 0.000 1.186 196 F HN 0.602 nan 8.300 nan 0.000 0.456 197 H N 6.946 125.369 119.070 -1.078 0.000 2.877 197 H HA 0.317 4.869 4.556 -0.007 0.000 0.347 197 H C -2.296 172.366 175.328 -1.111 0.000 1.042 197 H CA -1.867 53.714 56.048 -0.780 0.000 1.276 197 H CB 3.054 32.567 29.762 -0.416 0.000 1.681 197 H HN 0.380 nan 8.280 nan 0.000 0.521 198 P HA -0.104 nan 4.420 nan 0.000 0.221 198 P C 1.163 178.373 177.300 -0.150 0.000 1.145 198 P CA 0.834 63.704 63.100 -0.384 0.000 0.795 198 P CB 0.732 32.329 31.700 -0.171 0.000 0.775 199 L N -0.915 120.306 121.223 -0.004 0.000 2.408 199 L HA 0.082 4.418 4.340 -0.007 0.000 0.215 199 L C 2.227 179.157 176.870 0.099 0.000 1.081 199 L CA 1.595 56.487 54.840 0.087 0.000 0.840 199 L CB -0.694 41.437 42.059 0.119 0.000 1.002 199 L HN 0.075 nan 8.230 nan 0.000 0.468 200 T N -4.555 110.036 114.554 0.061 0.000 3.003 200 T HA 0.228 4.574 4.350 -0.007 0.000 0.261 200 T C 1.324 175.987 174.700 -0.062 0.000 1.003 200 T CA -0.214 61.902 62.100 0.027 0.000 0.917 200 T CB 0.853 69.674 68.868 -0.078 0.000 1.084 200 T HN -0.018 nan 8.240 nan 0.000 0.522 201 I N 2.131 122.603 120.570 -0.164 0.000 4.781 201 I HA -0.301 3.866 4.170 -0.007 0.000 0.042 201 I C 0.480 176.516 176.117 -0.134 0.000 0.631 201 I CA 2.482 63.683 61.300 -0.165 0.000 0.598 201 I CB -1.927 36.108 38.000 0.058 0.000 0.578 201 I HN 0.668 nan 8.210 nan 0.000 0.154 202 D N 0.891 121.255 120.400 -0.061 0.000 2.594 202 D HA 0.366 5.003 4.640 -0.007 0.000 0.256 202 D C 0.215 176.465 176.300 -0.083 0.000 1.393 202 D CA 0.351 54.334 54.000 -0.027 0.000 0.797 202 D CB -0.306 40.514 40.800 0.033 0.000 1.110 202 D HN 0.698 nan 8.370 nan 0.000 0.495 203 C N -1.049 118.149 119.300 -0.170 0.000 3.259 203 C HA 0.867 5.323 4.460 -0.007 0.000 0.328 203 C C -0.671 174.136 174.990 -0.305 0.000 1.425 203 C CA -1.146 57.724 59.018 -0.248 0.000 1.465 203 C CB 2.003 29.508 27.740 -0.392 0.000 1.890 203 C HN 0.272 nan 8.230 nan 0.000 0.450 204 R N 0.298 120.636 120.500 -0.271 0.000 2.599 204 R HA 0.658 4.994 4.340 -0.007 0.000 0.295 204 R C -2.022 174.181 176.300 -0.161 0.000 0.963 204 R CA -0.333 55.659 56.100 -0.181 0.000 0.883 204 R CB 1.365 31.619 30.300 -0.075 0.000 1.171 204 R HN 0.878 nan 8.270 nan 0.000 0.450 205 Y N 1.729 122.090 120.300 0.102 0.000 2.468 205 Y HA 0.385 4.931 4.550 -0.007 0.000 0.342 205 Y C 0.213 176.203 175.900 0.149 0.000 1.021 205 Y CA -0.808 57.377 58.100 0.142 0.000 1.079 205 Y CB 2.199 40.729 38.460 0.118 0.000 1.226 205 Y HN 0.503 nan 8.280 nan 0.000 0.460 206 N N 3.428 122.352 118.700 0.373 0.000 2.371 206 N HA 0.403 5.139 4.740 -0.007 0.000 0.291 206 N C -2.117 173.478 175.510 0.143 0.000 1.053 206 N CA -0.371 52.822 53.050 0.238 0.000 0.870 206 N CB 1.326 39.988 38.487 0.291 0.000 1.503 206 N HN 0.674 nan 8.380 nan 0.000 0.485 207 L N 2.387 123.621 121.223 0.017 0.000 2.296 207 L HA 0.488 4.824 4.340 -0.007 0.000 0.286 207 L C 0.150 176.928 176.870 -0.153 0.000 1.023 207 L CA -0.730 54.008 54.840 -0.169 0.000 0.812 207 L CB 1.734 43.556 42.059 -0.394 0.000 1.223 207 L HN 0.533 nan 8.230 nan 0.000 0.421 208 T N -0.832 113.599 114.554 -0.205 0.000 2.864 208 T HA 0.544 4.890 4.350 -0.007 0.000 0.310 208 T C -0.540 174.085 174.700 -0.125 0.000 1.040 208 T CA -0.476 61.584 62.100 -0.066 0.000 0.977 208 T CB 0.295 69.169 68.868 0.010 0.000 0.976 208 T HN 0.101 nan 8.240 nan 0.000 0.459 209 F N 2.723 122.733 119.950 0.100 0.000 2.420 209 F HA 0.624 5.147 4.527 -0.006 0.000 0.352 209 F C 1.073 177.021 175.800 0.247 0.000 1.108 209 F CA -0.676 57.419 58.000 0.158 0.000 1.162 209 F CB 0.963 40.079 39.000 0.193 0.000 1.118 209 F HN 0.378 nan 8.300 nan 0.000 0.510 210 R N 1.241 121.938 120.500 0.328 0.000 2.795 210 R HA 0.403 4.739 4.340 -0.007 0.000 0.275 210 R C -1.203 175.143 176.300 0.077 0.000 0.981 210 R CA -1.058 55.199 56.100 0.263 0.000 0.917 210 R CB 1.538 31.948 30.300 0.183 0.000 1.202 210 R HN 0.529 nan 8.270 nan 0.000 0.469 211 Q N 0.921 120.765 119.800 0.073 0.000 2.465 211 Q HA 0.401 4.737 4.340 -0.007 0.000 0.237 211 Q C -0.259 175.664 176.000 -0.128 0.000 1.051 211 Q CA -0.212 55.548 55.803 -0.071 0.000 0.874 211 Q CB 1.375 30.123 28.738 0.017 0.000 1.207 211 Q HN 0.851 nan 8.270 nan 0.000 0.508 212 A N 2.793 125.447 122.820 -0.277 0.000 2.140 212 A HA 0.304 4.620 4.320 -0.007 0.000 0.209 212 A C 0.995 178.409 177.584 -0.282 0.000 1.181 212 A CA 0.535 52.262 52.037 -0.517 0.000 0.824 212 A CB 0.220 18.497 19.000 -1.205 0.000 0.879 212 A HN 0.714 nan 8.150 nan 0.000 0.480 213 G N 0.000 108.703 108.800 -0.161 0.000 5.446 213 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 213 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 213 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925