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 1lw6_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQHHHHH H 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.543 177.584 -0.069 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.032 0.000 0.831 2 Q N 0.908 120.671 119.800 -0.061 0.000 2.261 2 Q HA 0.616 4.844 4.340 -0.187 0.000 0.252 2 Q C -0.265 175.691 176.000 -0.073 0.000 0.915 2 Q CA -0.101 55.653 55.803 -0.082 0.000 0.915 2 Q CB 1.055 29.759 28.738 -0.056 0.000 1.204 2 Q HN 1.014 nan 8.270 nan 0.000 0.421 3 S N 3.190 118.830 115.700 -0.099 0.000 2.478 3 S HA 0.409 4.767 4.470 -0.187 0.000 0.312 3 S C -0.972 173.598 174.600 -0.049 0.000 1.094 3 S CA -0.726 57.434 58.200 -0.066 0.000 1.081 3 S CB 1.201 64.356 63.200 -0.074 0.000 1.007 3 S HN 0.491 nan 8.310 nan 0.000 0.475 4 V N 7.457 127.362 119.914 -0.015 0.000 2.389 4 V HA 0.325 4.333 4.120 -0.187 0.000 0.264 4 V C -1.999 174.103 176.094 0.013 0.000 1.049 4 V CA -1.610 60.689 62.300 -0.001 0.000 0.932 4 V CB 0.397 32.231 31.823 0.019 0.000 1.011 4 V HN 0.762 nan 8.190 nan 0.000 0.475 5 P HA -0.034 nan 4.420 nan 0.000 0.265 5 P C 0.551 177.854 177.300 0.005 0.000 1.187 5 P CA 0.043 63.141 63.100 -0.003 0.000 0.766 5 P CB 0.234 31.899 31.700 -0.057 0.000 0.820 6 Y N 1.613 121.947 120.300 0.056 0.000 2.193 6 Y HA -0.168 4.267 4.550 -0.191 0.000 0.285 6 Y C 2.172 178.111 175.900 0.066 0.000 1.166 6 Y CA 1.785 59.914 58.100 0.050 0.000 1.181 6 Y CB -1.707 36.776 38.460 0.039 0.000 0.976 6 Y HN 0.369 nan 8.280 nan 0.000 0.520 7 G N 0.711 109.092 108.800 -0.698 0.000 2.432 7 G HA2 -0.185 3.663 3.960 -0.187 0.000 0.219 7 G HA3 -0.185 3.663 3.960 -0.187 0.000 0.219 7 G C 1.595 176.500 174.900 0.008 0.000 1.135 7 G CA 1.319 46.179 45.100 -0.401 0.000 0.767 7 G HN 0.422 nan 8.290 nan 0.000 0.550 8 V N 1.033 120.979 119.914 0.054 0.000 2.358 8 V HA -0.153 3.855 4.120 -0.187 0.000 0.246 8 V C 3.056 179.169 176.094 0.031 0.000 1.047 8 V CA 2.189 64.530 62.300 0.069 0.000 1.035 8 V CB -0.341 31.496 31.823 0.024 0.000 0.658 8 V HN 0.360 nan 8.190 nan 0.000 0.452 9 S N -0.825 114.893 115.700 0.030 0.000 2.387 9 S HA -0.234 4.124 4.470 -0.187 0.000 0.226 9 S C 1.958 176.581 174.600 0.039 0.000 1.026 9 S CA 1.384 59.599 58.200 0.027 0.000 0.972 9 S CB -0.273 62.955 63.200 0.047 0.000 0.814 9 S HN 0.664 nan 8.310 nan 0.000 0.477 10 Q N 1.076 120.916 119.800 0.066 0.000 2.124 10 Q HA -0.092 4.136 4.340 -0.187 0.000 0.202 10 Q C 1.866 177.888 176.000 0.036 0.000 0.977 10 Q CA 1.391 57.236 55.803 0.070 0.000 0.850 10 Q CB -0.270 28.542 28.738 0.123 0.000 0.901 10 Q HN 0.798 nan 8.270 nan 0.000 0.429 11 I N -3.040 117.547 120.570 0.028 0.000 3.684 11 I HA 0.089 4.147 4.170 -0.187 0.000 0.304 11 I C -0.442 175.685 176.117 0.017 0.000 1.278 11 I CA -0.097 61.219 61.300 0.027 0.000 1.272 11 I CB 0.387 38.417 38.000 0.050 0.000 1.029 11 I HN -0.041 nan 8.210 nan 0.000 0.458 12 K N 0.195 120.596 120.400 0.002 0.000 3.291 12 K HA -0.217 3.990 4.320 -0.187 0.000 0.290 12 K C 1.084 177.645 176.600 -0.065 0.000 1.235 12 K CA 0.867 57.142 56.287 -0.021 0.000 0.848 12 K CB -2.287 30.210 32.500 -0.005 0.000 1.295 12 K HN 0.635 nan 8.250 nan 0.000 0.497 13 A N 0.520 123.282 122.820 -0.096 0.000 1.902 13 A HA -0.053 4.155 4.320 -0.187 0.000 0.217 13 A C -0.514 176.729 177.584 -0.568 0.000 1.181 13 A CA 1.499 53.402 52.037 -0.223 0.000 0.623 13 A CB -0.759 18.161 19.000 -0.133 0.000 0.818 13 A HN 0.304 nan 8.150 nan 0.000 0.443 14 P HA -0.072 nan 4.420 nan 0.000 0.222 14 P C 1.558 178.728 177.300 -0.217 0.000 1.147 14 P CA 1.505 64.327 63.100 -0.463 0.000 0.790 14 P CB -0.062 31.542 31.700 -0.161 0.000 0.780 15 A N -0.268 122.471 122.820 -0.135 0.000 1.902 15 A HA -0.167 4.041 4.320 -0.187 0.000 0.217 15 A C 2.082 179.662 177.584 -0.007 0.000 1.181 15 A CA 1.357 53.368 52.037 -0.044 0.000 0.623 15 A CB -1.526 17.463 19.000 -0.018 0.000 0.818 15 A HN 0.077 nan 8.150 nan 0.000 0.443 16 L N -0.570 120.645 121.223 -0.013 0.000 2.093 16 L HA -0.149 4.079 4.340 -0.187 0.000 0.208 16 L C 2.312 179.289 176.870 0.178 0.000 1.085 16 L CA 2.065 56.980 54.840 0.124 0.000 0.755 16 L CB -1.796 40.352 42.059 0.148 0.000 0.904 16 L HN 0.618 nan 8.230 nan 0.000 0.435 17 H N -0.846 118.251 119.070 0.044 0.000 2.387 17 H HA -0.128 4.315 4.556 -0.188 0.000 0.299 17 H C 2.366 177.675 175.328 -0.033 0.000 1.090 17 H CA 1.285 57.336 56.048 0.005 0.000 1.332 17 H CB 0.152 29.915 29.762 0.001 0.000 1.386 17 H HN 0.401 nan 8.280 nan 0.000 0.516 18 S N 0.793 116.547 115.700 0.091 0.000 2.474 18 S HA -0.144 4.214 4.470 -0.187 0.000 0.235 18 S C 1.715 176.299 174.600 -0.027 0.000 0.997 18 S CA 0.850 59.064 58.200 0.024 0.000 0.949 18 S CB -0.004 63.205 63.200 0.015 0.000 0.766 18 S HN 0.480 nan 8.310 nan 0.000 0.517 19 Q N 0.352 120.124 119.800 -0.048 0.000 2.360 19 Q HA 0.339 4.567 4.340 -0.187 0.000 0.202 19 Q C 1.172 176.914 176.000 -0.429 0.000 0.915 19 Q CA 0.271 55.978 55.803 -0.160 0.000 0.943 19 Q CB 0.310 29.022 28.738 -0.043 0.000 1.064 19 Q HN 0.774 nan 8.270 nan 0.000 0.511 20 G N 0.330 108.935 108.800 -0.324 0.000 2.144 20 G HA2 -0.243 3.605 3.960 -0.187 0.000 0.218 20 G HA3 -0.243 3.605 3.960 -0.187 0.000 0.218 20 G C -0.680 173.973 174.900 -0.411 0.000 0.988 20 G CA -0.462 44.416 45.100 -0.369 0.000 0.659 20 G HN 0.246 nan 8.290 nan 0.000 0.522 21 Y N 1.166 121.477 120.300 0.019 0.000 2.369 21 Y HA 0.560 4.998 4.550 -0.187 0.000 0.337 21 Y C 1.268 177.210 175.900 0.070 0.000 0.961 21 Y CA -0.430 57.678 58.100 0.013 0.000 1.186 21 Y CB 1.748 40.202 38.460 -0.011 0.000 1.139 21 Y HN 0.270 nan 8.280 nan 0.000 0.494 22 T N -2.109 112.530 114.554 0.142 0.000 3.209 22 T HA 0.398 4.636 4.350 -0.187 0.000 0.295 22 T C 1.191 175.907 174.700 0.027 0.000 0.977 22 T CA 0.051 62.167 62.100 0.026 0.000 0.922 22 T CB 0.061 68.851 68.868 -0.131 0.000 1.152 22 T HN 0.942 nan 8.240 nan 0.000 0.527 23 G N 1.342 110.186 108.800 0.073 0.000 2.141 23 G HA2 -0.258 3.590 3.960 -0.187 0.000 0.242 23 G HA3 -0.258 3.590 3.960 -0.187 0.000 0.242 23 G C 0.163 175.088 174.900 0.041 0.000 0.982 23 G CA 0.047 45.180 45.100 0.055 0.000 0.662 23 G HN 0.862 nan 8.290 nan 0.000 0.527 24 S N 0.714 116.436 115.700 0.035 0.000 2.546 24 S HA 0.364 4.722 4.470 -0.187 0.000 0.290 24 S C 1.470 176.092 174.600 0.037 0.000 1.290 24 S CA 0.936 59.151 58.200 0.025 0.000 1.069 24 S CB 0.034 63.245 63.200 0.017 0.000 0.846 24 S HN 0.804 nan 8.310 nan 0.000 0.495 25 N N 0.997 119.721 118.700 0.040 0.000 2.850 25 N HA -0.148 4.480 4.740 -0.187 0.000 0.249 25 N C -0.790 174.759 175.510 0.065 0.000 1.060 25 N CA 0.891 53.972 53.050 0.051 0.000 0.825 25 N CB -1.617 36.892 38.487 0.038 0.000 1.132 25 N HN 0.343 nan 8.380 nan 0.000 0.564 26 V N 1.278 121.235 119.914 0.071 0.000 2.394 26 V HA 0.226 4.234 4.120 -0.187 0.000 0.282 26 V C 0.685 176.854 176.094 0.125 0.000 1.031 26 V CA -0.577 61.772 62.300 0.081 0.000 0.881 26 V CB 1.951 33.815 31.823 0.068 0.000 0.982 26 V HN -0.029 nan 8.190 nan 0.000 0.451 27 K N 3.909 124.391 120.400 0.137 0.000 2.262 27 K HA 0.573 4.780 4.320 -0.187 0.000 0.282 27 K C -1.061 175.653 176.600 0.189 0.000 1.066 27 K CA -0.376 56.045 56.287 0.224 0.000 0.901 27 K CB 1.615 34.172 32.500 0.095 0.000 1.089 27 K HN 0.451 nan 8.250 nan 0.000 0.476 28 V N 2.553 122.633 119.914 0.276 0.000 2.409 28 V HA 0.368 4.376 4.120 -0.187 0.000 0.291 28 V C -0.209 176.056 176.094 0.284 0.000 1.020 28 V CA -1.012 61.412 62.300 0.208 0.000 0.848 28 V CB 1.477 33.387 31.823 0.145 0.000 0.990 28 V HN 0.843 nan 8.190 nan 0.000 0.430 29 A N 4.813 127.768 122.820 0.226 0.000 2.276 29 A HA 0.697 4.905 4.320 -0.187 0.000 0.300 29 A C -0.352 177.336 177.584 0.173 0.000 1.235 29 A CA -0.382 51.806 52.037 0.252 0.000 0.867 29 A CB 0.848 19.992 19.000 0.240 0.000 1.137 29 A HN 0.685 nan 8.150 nan 0.000 0.527 30 V N 5.405 125.413 119.914 0.157 0.000 2.320 30 V HA 0.166 4.174 4.120 -0.187 0.000 0.265 30 V C 0.037 176.188 176.094 0.095 0.000 1.048 30 V CA 0.020 62.385 62.300 0.108 0.000 0.865 30 V CB 0.343 32.218 31.823 0.086 0.000 1.043 30 V HN 0.728 nan 8.190 nan 0.000 0.474 31 I N 5.439 126.065 120.570 0.093 0.000 2.294 31 I HA 0.371 4.429 4.170 -0.187 0.000 0.295 31 I C 0.287 176.452 176.117 0.079 0.000 1.098 31 I CA 0.608 61.954 61.300 0.075 0.000 1.277 31 I CB 0.244 38.294 38.000 0.082 0.000 1.434 31 I HN 0.662 nan 8.210 nan 0.000 0.498 32 D N 2.625 123.067 120.400 0.071 0.000 4.052 32 D HA 0.064 4.592 4.640 -0.187 0.000 0.347 32 D C 0.357 176.704 176.300 0.078 0.000 1.574 32 D CA -0.105 53.957 54.000 0.103 0.000 0.972 32 D CB 1.041 41.934 40.800 0.154 0.000 1.472 32 D HN 0.274 nan 8.370 nan 0.000 0.623 33 S N 0.118 115.881 115.700 0.104 0.000 2.710 33 S HA 0.514 4.872 4.470 -0.187 0.000 0.224 33 S C 0.904 175.528 174.600 0.040 0.000 0.948 33 S CA 0.928 59.169 58.200 0.068 0.000 0.949 33 S CB -0.210 63.041 63.200 0.085 0.000 0.778 33 S HN 0.971 nan 8.310 nan 0.000 0.498 34 G N 0.589 109.403 108.800 0.024 0.000 2.592 34 G HA2 -0.004 3.844 3.960 -0.187 0.000 0.684 34 G HA3 -0.004 3.844 3.960 -0.187 0.000 0.684 34 G C -1.113 173.818 174.900 0.052 0.000 1.291 34 G CA -0.593 44.509 45.100 0.002 0.000 0.891 34 G HN 0.569 nan 8.290 nan 0.000 0.544 35 I N 0.177 120.794 120.570 0.080 0.000 2.534 35 I HA 0.277 4.335 4.170 -0.187 0.000 0.288 35 I C -0.884 175.307 176.117 0.123 0.000 1.077 35 I CA -0.781 60.577 61.300 0.097 0.000 1.051 35 I CB 2.144 40.203 38.000 0.099 0.000 1.234 35 I HN 0.567 nan 8.210 nan 0.000 0.425 36 D N 4.016 124.470 120.400 0.091 0.000 2.367 36 D HA 0.012 4.540 4.640 -0.187 0.000 0.255 36 D C 1.328 177.676 176.300 0.080 0.000 1.300 36 D CA 0.181 54.237 54.000 0.093 0.000 0.959 36 D CB 0.895 41.747 40.800 0.087 0.000 1.064 36 D HN 0.576 nan 8.370 nan 0.000 0.509 37 S N 1.671 117.411 115.700 0.068 0.000 2.507 37 S HA -0.178 4.180 4.470 -0.187 0.000 0.235 37 S C 1.719 176.291 174.600 -0.047 0.000 0.988 37 S CA 0.860 59.033 58.200 -0.045 0.000 0.944 37 S CB -0.335 62.711 63.200 -0.256 0.000 0.762 37 S HN 0.369 nan 8.310 nan 0.000 0.526 38 S N -0.267 115.428 115.700 -0.009 0.000 2.562 38 S HA 0.077 4.435 4.470 -0.187 0.000 0.221 38 S C 0.465 175.057 174.600 -0.014 0.000 0.975 38 S CA -0.411 57.774 58.200 -0.025 0.000 0.918 38 S CB -0.916 62.266 63.200 -0.029 0.000 0.772 38 S HN 0.749 nan 8.310 nan 0.000 0.531 39 H N 3.124 122.157 119.070 -0.061 0.000 2.964 39 H HA 0.195 4.639 4.556 -0.187 0.000 0.328 39 H C -1.696 173.599 175.328 -0.055 0.000 1.030 39 H CA -1.162 54.843 56.048 -0.073 0.000 1.445 39 H CB 0.930 30.639 29.762 -0.088 0.000 1.449 39 H HN 0.072 nan 8.280 nan 0.000 0.581 40 P HA -0.118 nan 4.420 nan 0.000 0.222 40 P C 0.441 177.850 177.300 0.181 0.000 1.147 40 P CA 1.123 64.260 63.100 0.062 0.000 0.790 40 P CB 0.333 32.026 31.700 -0.011 0.000 0.780 41 D N -1.272 119.384 120.400 0.426 0.000 2.358 41 D HA 0.185 4.712 4.640 -0.187 0.000 0.224 41 D C -0.020 176.313 176.300 0.055 0.000 1.123 41 D CA 0.132 54.266 54.000 0.224 0.000 0.833 41 D CB -0.128 40.849 40.800 0.295 0.000 0.946 41 D HN 0.085 nan 8.370 nan 0.000 0.505 42 L N 0.198 121.450 121.223 0.048 0.000 2.388 42 L HA 0.486 4.714 4.340 -0.187 0.000 0.264 42 L C -0.300 176.551 176.870 -0.031 0.000 0.998 42 L CA -1.000 53.822 54.840 -0.029 0.000 0.817 42 L CB 2.645 44.669 42.059 -0.058 0.000 1.338 42 L HN -0.339 nan 8.230 nan 0.000 0.414 43 K N 1.920 122.284 120.400 -0.061 0.000 2.559 43 K HA 0.542 4.750 4.320 -0.187 0.000 0.249 43 K C -1.659 174.870 176.600 -0.119 0.000 0.958 43 K CA -0.473 55.763 56.287 -0.085 0.000 0.901 43 K CB 1.779 34.233 32.500 -0.077 0.000 1.124 43 K HN 0.350 nan 8.250 nan 0.000 0.437 44 V N 4.137 123.956 119.914 -0.158 0.000 2.383 44 V HA 0.250 4.258 4.120 -0.187 0.000 0.275 44 V C 1.014 176.948 176.094 -0.266 0.000 1.036 44 V CA -0.117 62.068 62.300 -0.192 0.000 0.889 44 V CB 1.069 32.789 31.823 -0.171 0.000 0.985 44 V HN 0.997 nan 8.190 nan 0.000 0.459 45 A N 3.869 126.475 122.820 -0.357 0.000 2.021 45 A HA 0.592 4.800 4.320 -0.187 0.000 0.216 45 A C 1.104 178.506 177.584 -0.303 0.000 1.163 45 A CA 1.132 52.930 52.037 -0.398 0.000 0.676 45 A CB -0.081 18.564 19.000 -0.590 0.000 0.818 45 A HN 1.236 nan 8.150 nan 0.000 0.453 46 G N -3.845 104.805 108.800 -0.250 0.000 2.340 46 G HA2 0.602 4.450 3.960 -0.187 0.000 0.299 46 G HA3 0.602 4.450 3.960 -0.187 0.000 0.299 46 G C -0.436 174.772 174.900 0.512 0.000 1.291 46 G CA 0.076 45.343 45.100 0.278 0.000 0.841 46 G HN 1.502 nan 8.290 nan 0.000 0.500 47 G N -2.050 107.031 108.800 0.468 0.000 2.313 47 G HA2 0.805 4.653 3.960 -0.187 0.000 0.296 47 G HA3 0.805 4.653 3.960 -0.187 0.000 0.296 47 G C -1.192 173.447 174.900 -0.435 0.000 1.356 47 G CA 0.804 45.883 45.100 -0.036 0.000 0.833 47 G HN 2.362 nan 8.290 nan 0.000 0.552 48 A N -0.903 121.455 122.820 -0.770 0.000 2.577 48 A HA 0.896 5.104 4.320 -0.187 0.000 0.297 48 A C -0.576 176.642 177.584 -0.610 0.000 1.060 48 A CA 0.395 51.962 52.037 -0.783 0.000 0.697 48 A CB 1.470 19.621 19.000 -1.415 0.000 1.281 48 A HN 2.034 nan 8.150 nan 0.000 0.402 49 S N 1.279 116.713 115.700 -0.445 0.000 2.509 49 S HA 0.633 4.991 4.470 -0.187 0.000 0.297 49 S C 0.308 174.722 174.600 -0.310 0.000 1.118 49 S CA -0.586 57.402 58.200 -0.353 0.000 1.074 49 S CB 0.534 63.547 63.200 -0.311 0.000 1.038 49 S HN 0.558 nan 8.310 nan 0.000 0.498 50 M N 3.876 123.300 119.600 -0.292 0.000 2.405 50 M HA 0.278 4.646 4.480 -0.187 0.000 0.292 50 M C -0.555 175.385 176.300 -0.601 0.000 1.111 50 M CA 0.122 55.240 55.300 -0.303 0.000 0.979 50 M CB 0.149 32.668 32.600 -0.134 0.000 1.426 50 M HN 0.297 nan 8.290 nan 0.000 0.509 51 V N 2.619 122.170 119.914 -0.605 0.000 2.348 51 V HA 0.181 4.189 4.120 -0.187 0.000 0.270 51 V C -1.480 174.209 176.094 -0.674 0.000 1.037 51 V CA -0.922 60.825 62.300 -0.922 0.000 0.872 51 V CB 1.092 32.602 31.823 -0.521 0.000 1.002 51 V HN 0.117 nan 8.190 nan 0.000 0.464 52 P HA -0.177 nan 4.420 nan 0.000 0.216 52 P C 1.639 178.800 177.300 -0.233 0.000 1.154 52 P CA 1.758 64.638 63.100 -0.366 0.000 0.865 52 P CB 0.187 31.735 31.700 -0.253 0.000 0.789 53 S N -2.106 113.465 115.700 -0.214 0.000 2.593 53 S HA 0.056 4.414 4.470 -0.187 0.000 0.217 53 S C 0.604 175.133 174.600 -0.118 0.000 0.966 53 S CA 0.124 58.252 58.200 -0.120 0.000 0.914 53 S CB -0.568 62.595 63.200 -0.062 0.000 0.776 53 S HN 0.155 nan 8.310 nan 0.000 0.523 54 E N 0.965 121.064 120.200 -0.167 0.000 3.108 54 E HA 0.175 4.413 4.350 -0.187 0.000 0.228 54 E C -0.055 176.441 176.600 -0.173 0.000 1.176 54 E CA -0.186 56.130 56.400 -0.142 0.000 0.881 54 E CB 1.021 30.646 29.700 -0.126 0.000 1.354 54 E HN 0.249 nan 8.360 nan 0.000 0.400 55 T N 1.093 115.555 114.554 -0.153 0.000 2.881 55 T HA -0.125 4.113 4.350 -0.187 0.000 0.270 55 T C 0.873 175.459 174.700 -0.189 0.000 1.068 55 T CA 1.005 63.005 62.100 -0.166 0.000 1.131 55 T CB -0.070 68.725 68.868 -0.123 0.000 0.871 55 T HN 0.116 nan 8.240 nan 0.000 0.479 56 N N 1.760 120.363 118.700 -0.162 0.000 2.401 56 N HA 0.183 4.811 4.740 -0.187 0.000 0.255 56 N C -1.759 173.583 175.510 -0.280 0.000 1.110 56 N CA -2.289 50.645 53.050 -0.192 0.000 0.949 56 N CB 1.777 40.214 38.487 -0.082 0.000 1.110 56 N HN 0.166 nan 8.380 nan 0.000 0.490 57 P HA 0.022 nan 4.420 nan 0.000 0.236 57 P C 0.182 177.230 177.300 -0.419 0.000 1.177 57 P CA 0.679 63.449 63.100 -0.550 0.000 0.773 57 P CB 0.026 31.249 31.700 -0.795 0.000 0.878 58 F N -0.238 119.684 119.950 -0.048 0.000 2.660 58 F HA 0.326 4.741 4.527 -0.188 0.000 0.302 58 F C 1.167 176.954 175.800 -0.022 0.000 1.103 58 F CA -0.481 57.500 58.000 -0.033 0.000 1.340 58 F CB -0.442 38.539 39.000 -0.031 0.000 1.048 58 F HN -0.050 nan 8.300 nan 0.000 0.551 59 Q N 1.242 121.090 119.800 0.081 0.000 2.357 59 Q HA 0.216 4.443 4.340 -0.187 0.000 0.266 59 Q C -1.391 174.626 176.000 0.030 0.000 1.021 59 Q CA -0.560 55.274 55.803 0.052 0.000 0.784 59 Q CB 1.091 29.843 28.738 0.024 0.000 1.243 59 Q HN 0.020 nan 8.270 nan 0.000 0.465 60 D N 3.165 123.594 120.400 0.048 0.000 2.443 60 D HA 0.148 4.676 4.640 -0.187 0.000 0.221 60 D C -0.091 176.237 176.300 0.047 0.000 1.097 60 D CA -0.254 53.775 54.000 0.049 0.000 0.865 60 D CB 0.751 41.593 40.800 0.070 0.000 1.034 60 D HN 0.530 nan 8.370 nan 0.000 0.511 61 N N 3.214 121.935 118.700 0.034 0.000 2.461 61 N HA -0.074 4.554 4.740 -0.187 0.000 0.188 61 N C 0.837 176.372 175.510 0.042 0.000 1.134 61 N CA 0.065 53.134 53.050 0.032 0.000 0.878 61 N CB 0.336 38.834 38.487 0.017 0.000 0.972 61 N HN 0.525 nan 8.380 nan 0.000 0.456 62 N N 0.464 119.198 118.700 0.058 0.000 2.571 62 N HA -0.096 4.532 4.740 -0.187 0.000 0.195 62 N C 0.708 176.283 175.510 0.108 0.000 1.040 62 N CA 1.564 54.654 53.050 0.066 0.000 0.890 62 N CB 0.544 39.066 38.487 0.059 0.000 1.233 62 N HN 0.112 nan 8.380 nan 0.000 0.435 63 S N -1.598 114.187 115.700 0.141 0.000 1.538 63 S HA -0.178 4.180 4.470 -0.187 0.000 0.249 63 S C 1.168 175.929 174.600 0.268 0.000 0.938 63 S CA 0.717 59.032 58.200 0.192 0.000 1.162 63 S CB -2.220 61.120 63.200 0.232 0.000 1.368 63 S HN 0.567 nan 8.310 nan 0.000 0.522 64 H N 2.026 121.173 119.070 0.129 0.000 2.321 64 H HA 0.055 4.495 4.556 -0.193 0.000 0.300 64 H C 2.229 177.640 175.328 0.138 0.000 1.087 64 H CA 2.429 58.547 56.048 0.118 0.000 1.319 64 H CB -0.892 28.862 29.762 -0.013 0.000 1.379 64 H HN 0.659 nan 8.280 nan 0.000 0.501 65 G N -0.552 108.375 108.800 0.211 0.000 2.432 65 G HA2 -0.227 3.621 3.960 -0.187 0.000 0.219 65 G HA3 -0.227 3.621 3.960 -0.187 0.000 0.219 65 G C 1.747 176.686 174.900 0.066 0.000 1.135 65 G CA 1.186 46.361 45.100 0.126 0.000 0.767 65 G HN 0.425 nan 8.290 nan 0.000 0.550 66 T N -0.478 114.125 114.554 0.081 0.000 2.821 66 T HA -0.069 4.169 4.350 -0.187 0.000 0.267 66 T C 1.989 176.691 174.700 0.002 0.000 1.046 66 T CA 1.444 63.563 62.100 0.032 0.000 1.139 66 T CB -0.250 68.645 68.868 0.045 0.000 0.871 66 T HN 0.554 nan 8.240 nan 0.000 0.454 67 H N 0.538 119.589 119.070 -0.031 0.000 2.326 67 H HA 0.007 4.461 4.556 -0.171 0.000 0.301 67 H C 2.118 177.395 175.328 -0.086 0.000 1.081 67 H CA 1.297 57.316 56.048 -0.048 0.000 1.334 67 H CB -0.309 29.491 29.762 0.064 0.000 1.385 67 H HN 0.062 nan 8.280 nan 0.000 0.504 68 V N 0.806 120.734 119.914 0.022 0.000 2.332 68 V HA -0.316 3.692 4.120 -0.187 0.000 0.248 68 V C 2.685 178.742 176.094 -0.061 0.000 1.055 68 V CA 1.784 64.058 62.300 -0.043 0.000 1.038 68 V CB -1.194 30.574 31.823 -0.092 0.000 0.651 68 V HN 0.698 nan 8.190 nan 0.000 0.450 69 A N 0.395 123.185 122.820 -0.049 0.000 1.933 69 A HA -0.088 4.120 4.320 -0.187 0.000 0.218 69 A C 2.411 179.934 177.584 -0.103 0.000 1.175 69 A CA 1.885 53.892 52.037 -0.051 0.000 0.628 69 A CB -1.158 17.825 19.000 -0.028 0.000 0.814 69 A HN 0.545 nan 8.150 nan 0.000 0.444 70 G N -1.271 107.432 108.800 -0.161 0.000 2.432 70 G HA2 -0.117 3.731 3.960 -0.187 0.000 0.219 70 G HA3 -0.117 3.731 3.960 -0.187 0.000 0.219 70 G C 1.516 176.296 174.900 -0.199 0.000 1.135 70 G CA 1.577 46.557 45.100 -0.200 0.000 0.767 70 G HN 0.433 nan 8.290 nan 0.000 0.550 71 T N 0.762 115.178 114.554 -0.230 0.000 2.821 71 T HA -0.078 4.159 4.350 -0.187 0.000 0.267 71 T C 2.572 177.142 174.700 -0.217 0.000 1.046 71 T CA 1.144 63.078 62.100 -0.276 0.000 1.139 71 T CB -0.130 68.541 68.868 -0.328 0.000 0.871 71 T HN 0.085 nan 8.240 nan 0.000 0.454 72 V N 0.830 120.664 119.914 -0.135 0.000 2.307 72 V HA 0.085 4.093 4.120 -0.187 0.000 0.245 72 V C 1.927 177.988 176.094 -0.055 0.000 1.045 72 V CA 1.630 63.886 62.300 -0.073 0.000 1.024 72 V CB -0.502 31.306 31.823 -0.025 0.000 0.651 72 V HN 0.540 nan 8.190 nan 0.000 0.449 73 A N -1.174 121.605 122.820 -0.068 0.000 2.524 73 A HA 0.708 4.916 4.320 -0.187 0.000 0.267 73 A C 0.534 178.074 177.584 -0.073 0.000 0.881 73 A CA 0.301 52.303 52.037 -0.058 0.000 1.077 73 A CB -0.237 18.739 19.000 -0.040 0.000 1.220 73 A HN 0.485 nan 8.150 nan 0.000 0.488 74 A N 0.567 123.334 122.820 -0.088 0.000 2.565 74 A HA 0.450 4.658 4.320 -0.187 0.000 0.237 74 A C 0.458 178.007 177.584 -0.059 0.000 1.053 74 A CA 0.262 52.252 52.037 -0.079 0.000 0.755 74 A CB -0.221 18.730 19.000 -0.080 0.000 0.980 74 A HN 0.662 nan 8.150 nan 0.000 0.506 75 L N 1.689 122.886 121.223 -0.043 0.000 2.461 75 L HA 0.038 4.266 4.340 -0.187 0.000 0.272 75 L C 0.823 177.665 176.870 -0.047 0.000 1.197 75 L CA -0.240 54.573 54.840 -0.045 0.000 0.836 75 L CB 0.153 42.198 42.059 -0.024 0.000 1.105 75 L HN 0.823 nan 8.230 nan 0.000 0.477 76 N N 2.588 121.248 118.700 -0.067 0.000 2.437 76 N HA 0.197 4.825 4.740 -0.187 0.000 0.243 76 N C -0.797 174.688 175.510 -0.041 0.000 1.041 76 N CA -0.236 52.778 53.050 -0.062 0.000 0.940 76 N CB 0.100 38.526 38.487 -0.102 0.000 1.133 76 N HN 0.732 nan 8.380 nan 0.000 0.506 77 N N 0.014 118.697 118.700 -0.027 0.000 3.635 77 N HA 0.247 4.875 4.740 -0.187 0.000 0.347 77 N C -0.881 174.618 175.510 -0.018 0.000 1.596 77 N CA -0.625 52.414 53.050 -0.019 0.000 0.778 77 N CB 0.042 38.522 38.487 -0.011 0.000 2.436 77 N HN 0.009 nan 8.380 nan 0.000 0.569 78 S N -0.680 115.012 115.700 -0.013 0.000 2.574 78 S HA 0.443 4.801 4.470 -0.187 0.000 0.242 78 S C 0.197 174.784 174.600 -0.021 0.000 0.982 78 S CA -0.566 57.624 58.200 -0.017 0.000 0.977 78 S CB -1.163 62.029 63.200 -0.013 0.000 0.814 78 S HN 0.487 nan 8.310 nan 0.000 0.464 79 I N -3.944 116.615 120.570 -0.019 0.000 3.042 79 I HA 0.887 4.945 4.170 -0.187 0.000 0.310 79 I C 0.830 176.892 176.117 -0.092 0.000 1.117 79 I CA -0.921 60.364 61.300 -0.026 0.000 1.003 79 I CB 0.882 38.911 38.000 0.049 0.000 1.228 79 I HN 0.216 nan 8.210 nan 0.000 0.443 80 G N 2.259 110.892 108.800 -0.277 0.000 2.651 80 G HA2 -0.205 3.643 3.960 -0.187 0.000 0.315 80 G HA3 -0.205 3.643 3.960 -0.187 0.000 0.315 80 G C 0.208 174.841 174.900 -0.445 0.000 1.258 80 G CA 1.505 46.164 45.100 -0.736 0.000 1.002 80 G HN 1.714 nan 8.290 nan 0.000 0.551 81 V N -2.611 117.153 119.914 -0.251 0.000 3.285 81 V HA 0.926 4.934 4.120 -0.187 0.000 0.302 81 V C -0.101 175.950 176.094 -0.072 0.000 1.247 81 V CA -0.175 62.041 62.300 -0.141 0.000 1.035 81 V CB 1.596 33.356 31.823 -0.105 0.000 1.223 81 V HN 1.780 nan 8.190 nan 0.000 0.475 82 L N 0.867 122.058 121.223 -0.053 0.000 2.438 82 L HA 0.915 5.143 4.340 -0.187 0.000 0.270 82 L C 0.160 177.015 176.870 -0.026 0.000 0.972 82 L CA 0.338 55.163 54.840 -0.024 0.000 0.831 82 L CB 1.206 43.277 42.059 0.020 0.000 1.273 82 L HN 1.117 nan 8.230 nan 0.000 0.405 83 G N 2.781 111.560 108.800 -0.035 0.000 2.562 83 G HA2 0.433 4.280 3.960 -0.187 0.000 0.275 83 G HA3 0.433 4.280 3.960 -0.187 0.000 0.275 83 G C 0.671 175.592 174.900 0.035 0.000 1.196 83 G CA -0.174 44.897 45.100 -0.048 0.000 0.908 83 G HN 0.566 nan 8.290 nan 0.000 0.524 84 V N 0.655 120.574 119.914 0.008 0.000 2.358 84 V HA 0.062 4.070 4.120 -0.187 0.000 0.246 84 V C 1.883 178.097 176.094 0.199 0.000 1.047 84 V CA 2.154 64.512 62.300 0.097 0.000 1.035 84 V CB -0.443 31.396 31.823 0.027 0.000 0.658 84 V HN 0.837 nan 8.190 nan 0.000 0.452 85 A N 0.346 123.215 122.820 0.081 0.000 2.978 85 A HA 0.548 4.755 4.320 -0.187 0.000 0.341 85 A C -1.531 176.033 177.584 -0.033 0.000 1.105 85 A CA -0.997 51.070 52.037 0.049 0.000 0.819 85 A CB 0.491 19.523 19.000 0.054 0.000 1.080 85 A HN 0.287 nan 8.150 nan 0.000 0.476 86 P HA -0.048 nan 4.420 nan 0.000 0.230 86 P C 0.828 178.067 177.300 -0.102 0.000 1.158 86 P CA 1.078 64.099 63.100 -0.131 0.000 0.769 86 P CB 0.405 31.979 31.700 -0.211 0.000 0.807 87 S N -0.973 114.675 115.700 -0.088 0.000 2.557 87 S HA 0.359 4.717 4.470 -0.187 0.000 0.223 87 S C 1.028 175.615 174.600 -0.023 0.000 0.969 87 S CA -0.392 57.775 58.200 -0.056 0.000 0.927 87 S CB -0.107 63.063 63.200 -0.051 0.000 0.806 87 S HN 0.202 nan 8.310 nan 0.000 0.489 88 A N 1.588 124.402 122.820 -0.011 0.000 2.466 88 A HA 0.411 4.619 4.320 -0.187 0.000 0.238 88 A C 0.419 178.011 177.584 0.012 0.000 1.074 88 A CA -0.056 51.994 52.037 0.021 0.000 0.774 88 A CB 0.156 19.178 19.000 0.036 0.000 1.015 88 A HN 0.252 nan 8.150 nan 0.000 0.498 89 S N 0.885 116.617 115.700 0.054 0.000 2.416 89 S HA 0.316 4.674 4.470 -0.187 0.000 0.302 89 S C -0.319 174.292 174.600 0.017 0.000 1.120 89 S CA -0.218 57.997 58.200 0.025 0.000 1.067 89 S CB -0.231 63.067 63.200 0.164 0.000 1.057 89 S HN 0.558 nan 8.310 nan 0.000 0.518 90 L N 5.615 126.755 121.223 -0.137 0.000 2.276 90 L HA 0.487 4.715 4.340 -0.187 0.000 0.286 90 L C -1.432 175.302 176.870 -0.227 0.000 1.061 90 L CA -0.202 54.595 54.840 -0.072 0.000 0.807 90 L CB 0.069 42.093 42.059 -0.059 0.000 1.177 90 L HN 0.491 nan 8.230 nan 0.000 0.429 91 Y N 3.886 124.264 120.300 0.130 0.000 2.341 91 Y HA 0.649 5.086 4.550 -0.188 0.000 0.338 91 Y C 0.386 176.353 175.900 0.112 0.000 0.965 91 Y CA -0.826 57.378 58.100 0.173 0.000 1.108 91 Y CB 1.790 40.416 38.460 0.277 0.000 1.180 91 Y HN 0.705 nan 8.280 nan 0.000 0.458 92 A N 3.654 126.594 122.820 0.201 0.000 2.415 92 A HA 0.539 4.747 4.320 -0.187 0.000 0.309 92 A C -0.784 176.737 177.584 -0.105 0.000 1.356 92 A CA -0.470 51.611 52.037 0.073 0.000 0.998 92 A CB -0.499 18.571 19.000 0.117 0.000 1.145 92 A HN 0.553 nan 8.150 nan 0.000 0.545 93 V N 4.537 124.399 119.914 -0.087 0.000 2.259 93 V HA 0.159 4.167 4.120 -0.187 0.000 0.267 93 V C 0.549 176.560 176.094 -0.139 0.000 1.051 93 V CA -0.476 61.697 62.300 -0.212 0.000 0.830 93 V CB 0.600 32.361 31.823 -0.104 0.000 1.080 93 V HN 0.844 nan 8.190 nan 0.000 0.467 94 K N 3.695 123.976 120.400 -0.199 0.000 2.338 94 K HA 0.293 4.501 4.320 -0.187 0.000 0.290 94 K C 0.604 177.145 176.600 -0.099 0.000 1.069 94 K CA -0.042 56.168 56.287 -0.129 0.000 0.941 94 K CB 1.057 33.456 32.500 -0.169 0.000 1.023 94 K HN 0.589 nan 8.250 nan 0.000 0.477 95 V N 2.619 122.533 119.914 0.001 0.000 3.398 95 V HA 0.307 4.315 4.120 -0.187 0.000 0.298 95 V C -0.250 175.985 176.094 0.235 0.000 1.496 95 V CA -0.413 61.952 62.300 0.108 0.000 1.044 95 V CB -0.115 31.785 31.823 0.129 0.000 0.880 95 V HN 0.481 nan 8.190 nan 0.000 0.443 96 L N 1.349 122.657 121.223 0.142 0.000 2.365 96 L HA 0.917 5.145 4.340 -0.187 0.000 0.273 96 L C 0.763 177.703 176.870 0.116 0.000 1.000 96 L CA -0.294 54.642 54.840 0.161 0.000 0.819 96 L CB 1.679 43.777 42.059 0.065 0.000 1.284 96 L HN 0.203 nan 8.230 nan 0.000 0.418 97 G N 0.415 109.311 108.800 0.160 0.000 2.510 97 G HA2 0.449 4.297 3.960 -0.187 0.000 0.280 97 G HA3 0.449 4.297 3.960 -0.187 0.000 0.280 97 G C 0.952 175.884 174.900 0.053 0.000 1.386 97 G CA 0.142 45.295 45.100 0.088 0.000 1.047 97 G HN 0.768 nan 8.290 nan 0.000 0.527 98 A N -0.058 122.784 122.820 0.036 0.000 1.948 98 A HA -0.138 4.070 4.320 -0.187 0.000 0.220 98 A C 1.873 179.469 177.584 0.021 0.000 1.177 98 A CA 2.484 54.537 52.037 0.027 0.000 0.636 98 A CB -0.618 18.395 19.000 0.021 0.000 0.815 98 A HN 0.656 nan 8.150 nan 0.000 0.449 99 D N -2.034 118.380 120.400 0.023 0.000 2.363 99 D HA 0.271 4.799 4.640 -0.187 0.000 0.226 99 D C 1.126 177.415 176.300 -0.019 0.000 1.020 99 D CA 0.907 54.910 54.000 0.005 0.000 0.892 99 D CB -0.779 40.027 40.800 0.010 0.000 0.900 99 D HN 0.896 nan 8.370 nan 0.000 0.531 100 G N -0.279 108.509 108.800 -0.019 0.000 2.136 100 G HA2 -0.234 3.614 3.960 -0.187 0.000 0.242 100 G HA3 -0.234 3.614 3.960 -0.187 0.000 0.242 100 G C 0.224 175.085 174.900 -0.065 0.000 0.989 100 G CA 0.488 45.546 45.100 -0.070 0.000 0.682 100 G HN 0.963 nan 8.290 nan 0.000 0.522 101 S N -1.195 114.498 115.700 -0.011 0.000 2.599 101 S HA 0.960 5.318 4.470 -0.187 0.000 0.294 101 S C -0.068 174.549 174.600 0.028 0.000 1.094 101 S CA 0.185 58.371 58.200 -0.022 0.000 0.931 101 S CB 2.866 66.042 63.200 -0.041 0.000 1.093 101 S HN 1.878 nan 8.310 nan 0.000 0.488 102 G N 0.628 109.384 108.800 -0.073 0.000 2.718 102 G HA2 0.532 4.380 3.960 -0.187 0.000 0.295 102 G HA3 0.532 4.380 3.960 -0.187 0.000 0.295 102 G C -1.545 173.047 174.900 -0.514 0.000 1.421 102 G CA -0.790 44.194 45.100 -0.194 0.000 0.902 102 G HN 0.594 nan 8.290 nan 0.000 0.501 103 Q N 0.017 119.043 119.800 -1.291 0.000 2.394 103 Q HA 0.165 4.393 4.340 -0.187 0.000 0.248 103 Q C 0.644 176.456 176.000 -0.314 0.000 0.992 103 Q CA -0.386 54.914 55.803 -0.838 0.000 0.888 103 Q CB 0.801 28.837 28.738 -1.170 0.000 1.257 103 Q HN 0.618 nan 8.270 nan 0.000 0.462 104 Y N 0.847 120.979 120.300 -0.279 0.000 2.207 104 Y HA -0.263 4.174 4.550 -0.188 0.000 0.287 104 Y C 2.489 178.360 175.900 -0.047 0.000 1.156 104 Y CA 1.766 59.797 58.100 -0.116 0.000 1.182 104 Y CB -0.573 37.837 38.460 -0.083 0.000 0.979 104 Y HN 0.689 nan 8.280 nan 0.000 0.521 105 S N -1.371 114.387 115.700 0.096 0.000 2.400 105 S HA -0.202 4.155 4.470 -0.187 0.000 0.232 105 S C 1.705 176.475 174.600 0.283 0.000 1.025 105 S CA 1.213 59.506 58.200 0.155 0.000 0.993 105 S CB -0.857 62.435 63.200 0.154 0.000 0.808 105 S HN 0.470 nan 8.310 nan 0.000 0.478 106 W N 1.190 122.515 121.300 0.043 0.000 2.418 106 W HA 0.289 4.836 4.660 -0.188 0.000 0.292 106 W C 1.972 178.494 176.519 0.005 0.000 1.213 106 W CA -0.964 56.389 57.345 0.014 0.000 1.283 106 W CB -1.334 28.126 29.460 0.000 0.000 1.119 106 W HN 0.290 nan 8.180 nan 0.000 0.542 107 I N 0.325 121.019 120.570 0.207 0.000 2.179 107 I HA -0.258 3.800 4.170 -0.187 0.000 0.242 107 I C 2.349 178.524 176.117 0.097 0.000 1.088 107 I CA 1.353 62.711 61.300 0.097 0.000 1.357 107 I CB -1.121 36.868 38.000 -0.019 0.000 1.051 107 I HN -0.163 nan 8.210 nan 0.000 0.409 108 I N 0.346 120.978 120.570 0.103 0.000 2.226 108 I HA -0.316 3.742 4.170 -0.187 0.000 0.245 108 I C 2.137 178.322 176.117 0.112 0.000 1.100 108 I CA 1.175 62.533 61.300 0.097 0.000 1.374 108 I CB -0.534 37.524 38.000 0.096 0.000 1.057 108 I HN 0.273 nan 8.210 nan 0.000 0.413 109 N N 1.186 119.968 118.700 0.136 0.000 2.104 109 N HA -0.147 4.481 4.740 -0.187 0.000 0.190 109 N C 1.898 177.496 175.510 0.147 0.000 1.024 109 N CA 1.692 54.822 53.050 0.133 0.000 0.853 109 N CB -0.836 37.727 38.487 0.128 0.000 1.008 109 N HN 0.439 nan 8.380 nan 0.000 0.424 110 G N 0.821 109.698 108.800 0.128 0.000 2.408 110 G HA2 -0.144 3.703 3.960 -0.187 0.000 0.217 110 G HA3 -0.144 3.703 3.960 -0.187 0.000 0.217 110 G C 1.661 176.677 174.900 0.193 0.000 1.150 110 G CA 0.374 45.553 45.100 0.132 0.000 0.776 110 G HN 0.278 nan 8.290 nan 0.000 0.542 111 I N 0.479 121.134 120.570 0.142 0.000 2.226 111 I HA -0.141 3.917 4.170 -0.187 0.000 0.245 111 I C 2.743 178.932 176.117 0.121 0.000 1.100 111 I CA 1.202 62.575 61.300 0.122 0.000 1.374 111 I CB -0.249 37.801 38.000 0.083 0.000 1.057 111 I HN 0.230 nan 8.210 nan 0.000 0.413 112 E N -0.140 120.131 120.200 0.119 0.000 2.085 112 E HA -0.290 3.948 4.350 -0.187 0.000 0.194 112 E C 1.910 178.576 176.600 0.110 0.000 0.994 112 E CA 1.643 58.098 56.400 0.092 0.000 0.801 112 E CB -0.243 29.509 29.700 0.087 0.000 0.743 112 E HN 0.564 nan 8.360 nan 0.000 0.453 113 W N 1.408 122.706 121.300 -0.003 0.000 2.358 113 W HA -0.213 4.335 4.660 -0.186 0.000 0.303 113 W C 2.394 178.894 176.519 -0.032 0.000 1.208 113 W CA 2.075 59.411 57.345 -0.015 0.000 1.274 113 W CB -0.227 29.226 29.460 -0.012 0.000 1.138 113 W HN 0.028 nan 8.180 nan 0.000 0.515 114 A N 0.447 123.433 122.820 0.277 0.000 1.908 114 A HA -0.212 3.995 4.320 -0.187 0.000 0.218 114 A C 1.967 179.476 177.584 -0.126 0.000 1.181 114 A CA 2.124 54.217 52.037 0.093 0.000 0.627 114 A CB -1.059 18.057 19.000 0.192 0.000 0.818 114 A HN 0.411 nan 8.150 nan 0.000 0.445 115 I N -0.265 120.263 120.570 -0.071 0.000 2.179 115 I HA -0.278 3.780 4.170 -0.187 0.000 0.242 115 I C 2.938 178.954 176.117 -0.168 0.000 1.088 115 I CA 1.152 62.397 61.300 -0.092 0.000 1.357 115 I CB -0.358 37.615 38.000 -0.044 0.000 1.051 115 I HN 0.346 nan 8.210 nan 0.000 0.409 116 A N 0.558 123.247 122.820 -0.217 0.000 2.019 116 A HA -0.177 4.030 4.320 -0.187 0.000 0.219 116 A C 1.657 179.011 177.584 -0.384 0.000 1.164 116 A CA 1.837 53.716 52.037 -0.264 0.000 0.644 116 A CB -0.745 18.102 19.000 -0.255 0.000 0.805 116 A HN 0.479 nan 8.150 nan 0.000 0.449 117 N N 0.517 118.858 118.700 -0.599 0.000 2.276 117 N HA 0.082 4.710 4.740 -0.187 0.000 0.212 117 N C -0.501 174.736 175.510 -0.455 0.000 1.127 117 N CA -0.033 52.611 53.050 -0.677 0.000 0.834 117 N CB 0.112 37.802 38.487 -1.329 0.000 1.014 117 N HN 0.320 nan 8.380 nan 0.000 0.491 118 N N 0.641 119.159 118.700 -0.303 0.000 2.725 118 N HA -0.177 4.451 4.740 -0.187 0.000 0.251 118 N C -0.751 174.651 175.510 -0.180 0.000 1.031 118 N CA 0.736 53.670 53.050 -0.193 0.000 0.720 118 N CB -0.810 37.587 38.487 -0.150 0.000 0.930 118 N HN 0.330 nan 8.380 nan 0.000 0.543 119 M N 0.369 119.855 119.600 -0.190 0.000 2.238 119 M HA 0.064 4.432 4.480 -0.187 0.000 0.347 119 M C 1.554 177.830 176.300 -0.040 0.000 1.173 119 M CA 0.398 55.626 55.300 -0.121 0.000 1.147 119 M CB 0.379 32.940 32.600 -0.065 0.000 1.547 119 M HN 0.029 nan 8.290 nan 0.000 0.455 120 D N 1.185 121.586 120.400 0.002 0.000 2.216 120 D HA 0.093 4.621 4.640 -0.187 0.000 0.208 120 D C 0.080 176.407 176.300 0.045 0.000 0.960 120 D CA 1.026 55.043 54.000 0.027 0.000 0.861 120 D CB 0.695 41.522 40.800 0.045 0.000 0.985 120 D HN 0.293 nan 8.370 nan 0.000 0.493 121 V N 1.361 121.310 119.914 0.059 0.000 2.841 121 V HA 0.401 4.408 4.120 -0.187 0.000 0.310 121 V C -0.372 175.770 176.094 0.081 0.000 1.090 121 V CA -0.745 61.597 62.300 0.070 0.000 0.930 121 V CB 2.947 34.817 31.823 0.080 0.000 1.014 121 V HN -0.113 nan 8.190 nan 0.000 0.425 122 I N 3.237 123.854 120.570 0.078 0.000 2.433 122 I HA 0.448 4.506 4.170 -0.187 0.000 0.292 122 I C -0.492 175.675 176.117 0.084 0.000 1.001 122 I CA -0.415 60.938 61.300 0.089 0.000 1.119 122 I CB 1.997 40.046 38.000 0.083 0.000 1.289 122 I HN 0.700 nan 8.210 nan 0.000 0.438 123 N N 6.836 125.589 118.700 0.089 0.000 2.392 123 N HA 0.554 5.181 4.740 -0.187 0.000 0.283 123 N C -1.265 174.295 175.510 0.084 0.000 1.003 123 N CA -0.452 52.647 53.050 0.082 0.000 0.892 123 N CB 1.211 39.744 38.487 0.077 0.000 1.193 123 N HN 0.493 nan 8.380 nan 0.000 0.487 124 M N 2.442 122.089 119.600 0.079 0.000 1.987 124 M HA 0.218 4.586 4.480 -0.187 0.000 0.298 124 M C -0.555 175.795 176.300 0.082 0.000 0.892 124 M CA -0.404 54.942 55.300 0.077 0.000 0.885 124 M CB 1.377 34.014 32.600 0.061 0.000 1.469 124 M HN 0.431 nan 8.290 nan 0.000 0.389 125 S N 4.385 120.157 115.700 0.119 0.000 3.983 125 S HA 0.421 4.779 4.470 -0.187 0.000 0.194 125 S C -0.529 174.161 174.600 0.149 0.000 1.464 125 S CA -0.444 57.853 58.200 0.162 0.000 1.021 125 S CB -0.880 62.455 63.200 0.224 0.000 1.424 125 S HN 0.533 nan 8.310 nan 0.000 0.473 126 L N -2.297 118.958 121.223 0.055 0.000 2.720 126 L HA 1.081 5.309 4.340 -0.187 0.000 0.261 126 L C -0.325 176.528 176.870 -0.028 0.000 1.046 126 L CA -0.840 53.992 54.840 -0.013 0.000 0.886 126 L CB 0.736 42.781 42.059 -0.025 0.000 1.493 126 L HN 0.164 nan 8.230 nan 0.000 0.407 127 G N -2.065 106.701 108.800 -0.056 0.000 2.349 127 G HA2 0.711 4.559 3.960 -0.187 0.000 0.294 127 G HA3 0.711 4.559 3.960 -0.187 0.000 0.294 127 G C -1.426 173.454 174.900 -0.034 0.000 1.380 127 G CA 0.008 45.081 45.100 -0.045 0.000 0.811 127 G HN 1.321 nan 8.290 nan 0.000 0.519 128 G N -1.246 107.572 108.800 0.031 0.000 2.695 128 G HA2 0.763 4.611 3.960 -0.187 0.000 0.290 128 G HA3 0.763 4.611 3.960 -0.187 0.000 0.290 128 G C -2.093 172.921 174.900 0.190 0.000 1.410 128 G CA -0.666 44.499 45.100 0.108 0.000 0.844 128 G HN 0.482 nan 8.290 nan 0.000 0.478 129 P HA 0.091 nan 4.420 nan 0.000 0.240 129 P C 0.489 177.919 177.300 0.217 0.000 1.190 129 P CA 0.384 63.589 63.100 0.174 0.000 0.781 129 P CB 0.450 32.201 31.700 0.085 0.000 0.931 130 S N -1.322 114.440 115.700 0.103 0.000 2.536 130 S HA 0.741 5.099 4.470 -0.187 0.000 0.298 130 S C 0.267 174.554 174.600 -0.522 0.000 1.083 130 S CA -0.698 57.390 58.200 -0.188 0.000 0.995 130 S CB 2.092 65.203 63.200 -0.150 0.000 1.058 130 S HN 0.102 nan 8.310 nan 0.000 0.488 131 G N 0.493 108.645 108.800 -1.082 0.000 2.557 131 G HA2 0.718 4.566 3.960 -0.187 0.000 0.302 131 G HA3 0.718 4.566 3.960 -0.187 0.000 0.302 131 G C -0.525 174.276 174.900 -0.165 0.000 1.311 131 G CA -0.468 44.165 45.100 -0.777 0.000 1.030 131 G HN 1.613 nan 8.290 nan 0.000 0.509 132 S N -2.590 113.154 115.700 0.073 0.000 2.550 132 S HA 0.584 4.942 4.470 -0.187 0.000 0.270 132 S C 0.777 175.410 174.600 0.055 0.000 1.145 132 S CA 0.343 58.563 58.200 0.033 0.000 0.852 132 S CB 1.414 64.632 63.200 0.030 0.000 1.119 132 S HN 1.517 nan 8.310 nan 0.000 0.465 133 A N 1.917 124.741 122.820 0.008 0.000 1.933 133 A HA 0.262 4.470 4.320 -0.187 0.000 0.218 133 A C 2.258 179.826 177.584 -0.026 0.000 1.175 133 A CA 1.946 53.974 52.037 -0.015 0.000 0.628 133 A CB -1.459 17.532 19.000 -0.015 0.000 0.814 133 A HN 1.613 nan 8.150 nan 0.000 0.444 134 A N -0.689 122.134 122.820 0.004 0.000 1.930 134 A HA 0.039 4.247 4.320 -0.187 0.000 0.217 134 A C 2.100 179.697 177.584 0.020 0.000 1.175 134 A CA 1.605 53.651 52.037 0.015 0.000 0.627 134 A CB -0.499 18.523 19.000 0.036 0.000 0.815 134 A HN 0.639 nan 8.150 nan 0.000 0.443 135 L N -0.131 121.132 121.223 0.065 0.000 2.056 135 L HA -0.053 4.175 4.340 -0.187 0.000 0.207 135 L C 2.239 179.059 176.870 -0.084 0.000 1.078 135 L CA 2.467 57.353 54.840 0.077 0.000 0.749 135 L CB -0.519 41.675 42.059 0.226 0.000 0.901 135 L HN 0.418 nan 8.230 nan 0.000 0.433 136 K N -0.632 119.582 120.400 -0.310 0.000 2.026 136 K HA -0.175 4.033 4.320 -0.187 0.000 0.208 136 K C 2.013 178.409 176.600 -0.340 0.000 1.048 136 K CA 1.379 57.211 56.287 -0.759 0.000 0.929 136 K CB -0.265 31.753 32.500 -0.804 0.000 0.713 136 K HN 0.446 nan 8.250 nan 0.000 0.439 137 A N 0.976 123.689 122.820 -0.178 0.000 1.940 137 A HA -0.148 4.060 4.320 -0.187 0.000 0.219 137 A C 2.290 179.834 177.584 -0.067 0.000 1.176 137 A CA 1.990 53.969 52.037 -0.098 0.000 0.631 137 A CB -0.763 18.205 19.000 -0.054 0.000 0.814 137 A HN 0.499 nan 8.150 nan 0.000 0.446 138 A N -0.087 122.704 122.820 -0.048 0.000 1.873 138 A HA 0.008 4.216 4.320 -0.187 0.000 0.215 138 A C 2.343 179.920 177.584 -0.012 0.000 1.186 138 A CA 2.231 54.261 52.037 -0.011 0.000 0.616 138 A CB -1.263 17.748 19.000 0.018 0.000 0.823 138 A HN 1.137 nan 8.150 nan 0.000 0.442 139 V N -1.670 118.228 119.914 -0.027 0.000 2.427 139 V HA -0.185 3.823 4.120 -0.187 0.000 0.248 139 V C 1.719 177.803 176.094 -0.016 0.000 1.051 139 V CA 2.353 64.653 62.300 0.000 0.000 1.048 139 V CB -1.016 30.833 31.823 0.042 0.000 0.666 139 V HN 0.370 nan 8.190 nan 0.000 0.456 140 D N 0.697 121.063 120.400 -0.057 0.000 2.144 140 D HA -0.135 4.393 4.640 -0.187 0.000 0.200 140 D C 2.107 178.394 176.300 -0.022 0.000 0.978 140 D CA 1.872 55.847 54.000 -0.042 0.000 0.833 140 D CB -0.265 40.495 40.800 -0.067 0.000 0.961 140 D HN 0.588 nan 8.370 nan 0.000 0.470 141 K N 0.617 121.003 120.400 -0.023 0.000 2.097 141 K HA -0.063 4.145 4.320 -0.187 0.000 0.205 141 K C 1.983 178.579 176.600 -0.006 0.000 1.050 141 K CA 1.102 57.381 56.287 -0.013 0.000 0.938 141 K CB 0.010 32.503 32.500 -0.012 0.000 0.718 141 K HN 0.022 nan 8.250 nan 0.000 0.442 142 A N 0.730 123.550 122.820 0.000 0.000 1.877 142 A HA -0.116 4.092 4.320 -0.187 0.000 0.216 142 A C 2.222 179.810 177.584 0.007 0.000 1.186 142 A CA 1.676 53.716 52.037 0.007 0.000 0.620 142 A CB -0.669 18.344 19.000 0.020 0.000 0.822 142 A HN 0.173 nan 8.150 nan 0.000 0.443 143 V N -0.196 119.724 119.914 0.009 0.000 2.427 143 V HA -0.211 3.797 4.120 -0.187 0.000 0.248 143 V C 2.975 179.072 176.094 0.006 0.000 1.051 143 V CA 1.790 64.097 62.300 0.011 0.000 1.048 143 V CB -1.107 30.725 31.823 0.014 0.000 0.666 143 V HN 0.608 nan 8.190 nan 0.000 0.456 144 A N -0.579 122.242 122.820 0.001 0.000 2.067 144 A HA -0.133 4.075 4.320 -0.187 0.000 0.219 144 A C 2.293 179.875 177.584 -0.003 0.000 1.158 144 A CA 1.809 53.845 52.037 -0.001 0.000 0.661 144 A CB -0.378 18.619 19.000 -0.005 0.000 0.801 144 A HN 0.517 nan 8.150 nan 0.000 0.452 145 S N -1.747 113.950 115.700 -0.005 0.000 2.593 145 S HA 0.368 4.726 4.470 -0.187 0.000 0.217 145 S C 1.346 175.943 174.600 -0.006 0.000 0.966 145 S CA 0.738 58.932 58.200 -0.010 0.000 0.914 145 S CB 0.235 63.425 63.200 -0.018 0.000 0.776 145 S HN 1.534 nan 8.310 nan 0.000 0.523 146 G N 0.847 109.648 108.800 0.002 0.000 2.179 146 G HA2 -0.215 3.633 3.960 -0.187 0.000 0.220 146 G HA3 -0.215 3.633 3.960 -0.187 0.000 0.220 146 G C 0.041 174.950 174.900 0.015 0.000 0.990 146 G CA -0.187 44.918 45.100 0.009 0.000 0.646 146 G HN 0.373 nan 8.290 nan 0.000 0.517 147 V N 1.246 121.167 119.914 0.013 0.000 2.649 147 V HA 0.493 4.501 4.120 -0.187 0.000 0.292 147 V C 1.109 177.222 176.094 0.031 0.000 1.055 147 V CA -0.642 61.670 62.300 0.021 0.000 1.023 147 V CB 1.829 33.663 31.823 0.017 0.000 0.992 147 V HN 0.225 nan 8.190 nan 0.000 0.480 148 V N 5.631 125.570 119.914 0.042 0.000 2.427 148 V HA 0.204 4.212 4.120 -0.187 0.000 0.268 148 V C 0.071 176.195 176.094 0.050 0.000 1.046 148 V CA -0.148 62.181 62.300 0.047 0.000 0.970 148 V CB 1.252 33.110 31.823 0.059 0.000 1.001 148 V HN 0.616 nan 8.190 nan 0.000 0.476 149 V N 6.530 126.472 119.914 0.048 0.000 2.357 149 V HA 0.481 4.488 4.120 -0.187 0.000 0.284 149 V C -0.114 176.013 176.094 0.055 0.000 1.018 149 V CA -0.474 61.858 62.300 0.055 0.000 0.841 149 V CB 1.697 33.553 31.823 0.055 0.000 0.991 149 V HN 0.601 nan 8.190 nan 0.000 0.437 150 V N 3.592 123.541 119.914 0.059 0.000 2.555 150 V HA 0.971 4.979 4.120 -0.187 0.000 0.302 150 V C 0.158 176.287 176.094 0.058 0.000 1.038 150 V CA -0.424 61.909 62.300 0.056 0.000 0.887 150 V CB 1.715 33.575 31.823 0.061 0.000 0.991 150 V HN 1.034 nan 8.190 nan 0.000 0.434 151 A N 2.716 125.565 122.820 0.048 0.000 2.572 151 A HA 0.932 5.140 4.320 -0.187 0.000 0.295 151 A C -0.213 177.393 177.584 0.036 0.000 1.072 151 A CA -0.288 51.777 52.037 0.045 0.000 0.691 151 A CB 1.541 20.564 19.000 0.037 0.000 1.291 151 A HN 1.584 nan 8.150 nan 0.000 0.404 152 A N 0.378 123.225 122.820 0.044 0.000 2.498 152 A HA 0.500 4.708 4.320 -0.187 0.000 0.239 152 A C 1.364 178.951 177.584 0.005 0.000 1.068 152 A CA 0.482 52.544 52.037 0.043 0.000 0.766 152 A CB -0.086 18.950 19.000 0.061 0.000 1.003 152 A HN 2.198 nan 8.150 nan 0.000 0.497 153 A N 2.060 124.877 122.820 -0.004 0.000 2.014 153 A HA 0.463 4.671 4.320 -0.187 0.000 0.218 153 A C 1.434 178.985 177.584 -0.055 0.000 1.163 153 A CA 1.591 53.596 52.037 -0.052 0.000 0.652 153 A CB -0.757 18.203 19.000 -0.067 0.000 0.808 153 A HN 2.814 nan 8.150 nan 0.000 0.449 154 G N -1.601 107.195 108.800 -0.007 0.000 2.406 154 G HA2 0.092 3.940 3.960 -0.187 0.000 0.680 154 G HA3 0.092 3.940 3.960 -0.187 0.000 0.680 154 G C -1.012 173.925 174.900 0.060 0.000 1.338 154 G CA -0.318 44.783 45.100 0.001 0.000 0.941 154 G HN 0.191 nan 8.290 nan 0.000 0.633 155 N N 0.514 119.252 118.700 0.064 0.000 2.610 155 N HA 0.247 4.874 4.740 -0.187 0.000 0.309 155 N C 0.309 175.881 175.510 0.103 0.000 1.536 155 N CA -0.288 52.849 53.050 0.145 0.000 0.954 155 N CB 1.247 39.740 38.487 0.010 0.000 1.310 155 N HN 0.489 nan 8.380 nan 0.000 0.502 156 E N 0.126 120.365 120.200 0.066 0.000 2.465 156 E HA 0.210 4.448 4.350 -0.187 0.000 0.195 156 E C 1.345 177.975 176.600 0.050 0.000 1.028 156 E CA -0.426 56.000 56.400 0.043 0.000 0.899 156 E CB 0.068 29.774 29.700 0.011 0.000 1.032 156 E HN 0.488 nan 8.360 nan 0.000 0.468 157 G N 1.621 110.463 108.800 0.071 0.000 2.594 157 G HA2 -0.346 3.502 3.960 -0.187 0.000 0.297 157 G HA3 -0.346 3.502 3.960 -0.187 0.000 0.297 157 G C 0.403 175.334 174.900 0.052 0.000 1.273 157 G CA 0.752 45.889 45.100 0.062 0.000 0.974 157 G HN 0.404 nan 8.290 nan 0.000 0.552 158 T N -3.530 111.073 114.554 0.080 0.000 2.940 158 T HA 0.698 4.936 4.350 -0.187 0.000 0.288 158 T C -0.053 174.700 174.700 0.088 0.000 1.033 158 T CA 0.534 62.701 62.100 0.112 0.000 1.033 158 T CB 2.134 71.118 68.868 0.194 0.000 1.079 158 T HN 1.873 nan 8.240 nan 0.000 0.496 159 S N 0.864 116.622 115.700 0.097 0.000 2.488 159 S HA 0.559 4.917 4.470 -0.187 0.000 0.151 159 S C 0.757 175.402 174.600 0.075 0.000 1.401 159 S CA 0.308 58.551 58.200 0.071 0.000 1.221 159 S CB -0.711 62.520 63.200 0.051 0.000 1.407 159 S HN 1.871 nan 8.310 nan 0.000 0.406 160 G N 3.201 112.041 108.800 0.067 0.000 2.611 160 G HA2 -0.274 3.574 3.960 -0.187 0.000 0.301 160 G HA3 -0.274 3.574 3.960 -0.187 0.000 0.301 160 G C 0.677 175.584 174.900 0.011 0.000 1.233 160 G CA 0.464 45.586 45.100 0.036 0.000 0.993 160 G HN 1.147 nan 8.290 nan 0.000 0.553 161 S N 0.777 116.456 115.700 -0.035 0.000 2.582 161 S HA 0.494 4.852 4.470 -0.187 0.000 0.234 161 S C 0.818 175.446 174.600 0.047 0.000 0.961 161 S CA 0.766 58.877 58.200 -0.149 0.000 0.953 161 S CB 0.082 63.176 63.200 -0.176 0.000 0.800 161 S HN 1.391 nan 8.310 nan 0.000 0.471 162 S N 0.918 116.704 115.700 0.143 0.000 2.617 162 S HA 0.571 4.929 4.470 -0.187 0.000 0.283 162 S C 0.077 174.794 174.600 0.195 0.000 1.189 162 S CA -0.616 57.679 58.200 0.158 0.000 1.036 162 S CB 1.555 64.799 63.200 0.074 0.000 1.014 162 S HN 0.097 nan 8.310 nan 0.000 0.522 163 S N 0.654 116.393 115.700 0.066 0.000 2.564 163 S HA 0.348 4.706 4.470 -0.187 0.000 0.278 163 S C 0.984 175.526 174.600 -0.096 0.000 1.333 163 S CA 0.048 58.183 58.200 -0.108 0.000 1.048 163 S CB 0.087 63.198 63.200 -0.148 0.000 0.900 163 S HN 1.051 nan 8.310 nan 0.000 0.505 164 T N 1.337 115.804 114.554 -0.146 0.000 3.132 164 T HA 0.280 4.518 4.350 -0.187 0.000 0.274 164 T C 0.032 174.646 174.700 -0.142 0.000 1.011 164 T CA -0.363 61.676 62.100 -0.102 0.000 0.899 164 T CB -0.246 68.588 68.868 -0.056 0.000 1.089 164 T HN 0.323 nan 8.240 nan 0.000 0.543 165 V N 2.311 122.097 119.914 -0.213 0.000 2.572 165 V HA 0.570 4.578 4.120 -0.187 0.000 0.291 165 V C 1.349 177.258 176.094 -0.309 0.000 1.039 165 V CA -0.103 62.051 62.300 -0.244 0.000 1.055 165 V CB 0.605 32.259 31.823 -0.281 0.000 0.969 165 V HN 0.635 nan 8.190 nan 0.000 0.482 166 G N 3.429 112.082 108.800 -0.245 0.000 2.537 166 G HA2 0.497 4.345 3.960 -0.187 0.000 0.297 166 G HA3 0.497 4.345 3.960 -0.187 0.000 0.297 166 G C -1.347 173.332 174.900 -0.369 0.000 1.310 166 G CA -0.516 44.445 45.100 -0.232 0.000 1.027 166 G HN 0.558 nan 8.290 nan 0.000 0.505 167 Y N 0.162 120.377 120.300 -0.142 0.000 2.331 167 Y HA 0.369 4.804 4.550 -0.191 0.000 0.338 167 Y C -1.386 174.444 175.900 -0.117 0.000 0.976 167 Y CA -1.855 56.129 58.100 -0.194 0.000 1.137 167 Y CB 2.864 41.221 38.460 -0.173 0.000 1.172 167 Y HN 0.324 nan 8.280 nan 0.000 0.478 168 P HA 0.116 nan 4.420 nan 0.000 0.275 168 P C 1.323 178.617 177.300 -0.011 0.000 1.310 168 P CA 0.396 63.577 63.100 0.134 0.000 0.904 168 P CB 0.792 32.646 31.700 0.257 0.000 1.381 169 G N 1.609 110.353 108.800 -0.093 0.000 2.475 169 G HA2 -0.278 3.570 3.960 -0.187 0.000 0.220 169 G HA3 -0.278 3.570 3.960 -0.187 0.000 0.220 169 G C 1.644 176.418 174.900 -0.210 0.000 1.125 169 G CA 0.657 45.688 45.100 -0.115 0.000 0.755 169 G HN 0.281 nan 8.290 nan 0.000 0.565 170 K N -0.774 119.357 120.400 -0.448 0.000 2.362 170 K HA 0.000 4.208 4.320 -0.187 0.000 0.200 170 K C -0.109 176.291 176.600 -0.333 0.000 1.046 170 K CA -0.103 55.867 56.287 -0.528 0.000 0.952 170 K CB -0.106 31.784 32.500 -1.017 0.000 0.753 170 K HN 0.340 nan 8.250 nan 0.000 0.466 171 Y N 0.879 121.152 120.300 -0.046 0.000 2.359 171 Y HA 0.072 4.512 4.550 -0.183 0.000 0.330 171 Y C -1.517 174.380 175.900 -0.004 0.000 1.143 171 Y CA -2.699 55.411 58.100 0.016 0.000 1.318 171 Y CB 0.411 38.908 38.460 0.062 0.000 1.234 171 Y HN 0.049 nan 8.280 nan 0.000 0.522 172 P HA -0.141 nan 4.420 nan 0.000 0.222 172 P C 1.233 178.578 177.300 0.074 0.000 1.147 172 P CA 1.652 64.802 63.100 0.084 0.000 0.790 172 P CB 0.090 31.831 31.700 0.068 0.000 0.780 173 S N -1.745 114.012 115.700 0.094 0.000 2.481 173 S HA 0.008 4.366 4.470 -0.187 0.000 0.231 173 S C 0.907 175.545 174.600 0.063 0.000 0.996 173 S CA 0.215 58.451 58.200 0.061 0.000 0.942 173 S CB -1.050 62.176 63.200 0.043 0.000 0.768 173 S HN -0.088 nan 8.310 nan 0.000 0.520 174 V N 1.958 121.924 119.914 0.086 0.000 2.617 174 V HA 0.414 4.422 4.120 -0.187 0.000 0.298 174 V C 0.040 176.157 176.094 0.037 0.000 1.048 174 V CA -0.956 61.385 62.300 0.070 0.000 0.964 174 V CB 1.476 33.359 31.823 0.099 0.000 1.004 174 V HN 0.375 nan 8.190 nan 0.000 0.466 175 I N 3.799 124.387 120.570 0.030 0.000 2.308 175 I HA 0.412 4.470 4.170 -0.187 0.000 0.293 175 I C 0.656 176.780 176.117 0.011 0.000 1.078 175 I CA 0.096 61.405 61.300 0.016 0.000 1.292 175 I CB 0.900 38.913 38.000 0.022 0.000 1.423 175 I HN 0.692 nan 8.210 nan 0.000 0.493 176 A N 7.136 129.949 122.820 -0.011 0.000 2.320 176 A HA 0.634 4.842 4.320 -0.187 0.000 0.287 176 A C -0.297 177.275 177.584 -0.021 0.000 1.181 176 A CA -0.378 51.642 52.037 -0.028 0.000 0.831 176 A CB 0.526 19.484 19.000 -0.071 0.000 1.102 176 A HN 0.476 nan 8.150 nan 0.000 0.513 177 V N 3.055 122.967 119.914 -0.003 0.000 2.384 177 V HA 0.636 4.644 4.120 -0.187 0.000 0.287 177 V C 0.950 177.048 176.094 0.008 0.000 1.020 177 V CA -0.097 62.209 62.300 0.011 0.000 0.850 177 V CB 1.320 33.168 31.823 0.042 0.000 0.987 177 V HN 1.099 nan 8.190 nan 0.000 0.436 178 G N 2.777 111.570 108.800 -0.012 0.000 2.511 178 G HA2 0.717 4.565 3.960 -0.187 0.000 0.316 178 G HA3 0.717 4.565 3.960 -0.187 0.000 0.316 178 G C -0.540 174.354 174.900 -0.011 0.000 1.210 178 G CA -0.313 44.769 45.100 -0.029 0.000 0.969 178 G HN 1.083 nan 8.290 nan 0.000 0.492 179 A N -0.561 122.236 122.820 -0.039 0.000 2.318 179 A HA 0.718 4.926 4.320 -0.187 0.000 0.324 179 A C -0.002 177.526 177.584 -0.092 0.000 1.170 179 A CA -0.450 51.574 52.037 -0.022 0.000 0.810 179 A CB 1.214 20.256 19.000 0.070 0.000 1.198 179 A HN 1.776 nan 8.150 nan 0.000 0.484 180 V N 0.191 120.094 119.914 -0.017 0.000 3.103 180 V HA 0.846 4.854 4.120 -0.187 0.000 0.318 180 V C -0.283 175.852 176.094 0.069 0.000 1.114 180 V CA -0.715 61.594 62.300 0.014 0.000 1.020 180 V CB 1.685 33.558 31.823 0.083 0.000 1.085 180 V HN 0.922 nan 8.190 nan 0.000 0.446 181 D N 0.545 120.987 120.400 0.070 0.000 2.539 181 D HA 0.306 4.834 4.640 -0.187 0.000 0.280 181 D C 1.349 177.699 176.300 0.084 0.000 1.208 181 D CA 0.157 54.215 54.000 0.097 0.000 1.088 181 D CB 0.526 41.339 40.800 0.021 0.000 1.149 181 D HN 0.742 nan 8.370 nan 0.000 0.596 182 S N -1.422 114.194 115.700 -0.141 0.000 2.474 182 S HA -0.085 4.273 4.470 -0.187 0.000 0.235 182 S C 1.291 175.840 174.600 -0.086 0.000 0.997 182 S CA 0.580 58.626 58.200 -0.256 0.000 0.949 182 S CB -0.576 62.183 63.200 -0.735 0.000 0.766 182 S HN 0.341 nan 8.310 nan 0.000 0.517 183 S N 1.916 117.583 115.700 -0.055 0.000 2.577 183 S HA 0.272 4.630 4.470 -0.187 0.000 0.219 183 S C 0.089 174.694 174.600 0.007 0.000 0.962 183 S CA -0.299 57.885 58.200 -0.026 0.000 0.921 183 S CB -0.270 62.911 63.200 -0.032 0.000 0.789 183 S HN 0.539 nan 8.310 nan 0.000 0.497 184 N N 1.440 120.163 118.700 0.038 0.000 2.782 184 N HA -0.155 4.473 4.740 -0.187 0.000 0.251 184 N C -0.208 175.379 175.510 0.129 0.000 1.101 184 N CA 0.817 53.910 53.050 0.072 0.000 0.764 184 N CB -1.094 37.412 38.487 0.032 0.000 1.122 184 N HN 0.567 nan 8.380 nan 0.000 0.561 185 Q N 1.229 121.091 119.800 0.102 0.000 2.256 185 Q HA 0.321 4.549 4.340 -0.187 0.000 0.254 185 Q C 0.165 176.220 176.000 0.093 0.000 0.916 185 Q CA -0.515 55.369 55.803 0.135 0.000 0.932 185 Q CB 0.841 29.610 28.738 0.051 0.000 1.207 185 Q HN 0.262 nan 8.270 nan 0.000 0.426 186 R N 2.735 123.279 120.500 0.073 0.000 2.570 186 R HA 0.308 4.536 4.340 -0.187 0.000 0.277 186 R C -0.771 175.392 176.300 -0.228 0.000 1.039 186 R CA 0.376 56.337 56.100 -0.232 0.000 1.065 186 R CB 0.228 30.175 30.300 -0.588 0.000 0.964 186 R HN 0.782 nan 8.270 nan 0.000 0.428 187 A N 3.154 125.759 122.820 -0.359 0.000 2.440 187 A HA 0.091 4.299 4.320 -0.187 0.000 0.251 187 A C 1.358 178.619 177.584 -0.538 0.000 1.089 187 A CA 0.228 51.939 52.037 -0.543 0.000 0.779 187 A CB 0.568 18.910 19.000 -1.096 0.000 1.022 187 A HN 1.016 nan 8.150 nan 0.000 0.492 188 S N 1.969 117.476 115.700 -0.322 0.000 2.400 188 S HA -0.225 4.133 4.470 -0.187 0.000 0.232 188 S C 1.394 175.931 174.600 -0.106 0.000 1.025 188 S CA 1.837 59.946 58.200 -0.152 0.000 0.993 188 S CB -0.844 62.334 63.200 -0.037 0.000 0.808 188 S HN 1.169 nan 8.310 nan 0.000 0.478 189 F N 2.039 121.991 119.950 0.003 0.000 2.502 189 F HA 0.395 4.896 4.527 -0.043 0.000 0.298 189 F C 1.097 176.889 175.800 -0.014 0.000 1.111 189 F CA -0.226 57.773 58.000 -0.001 0.000 1.445 189 F CB -1.220 37.780 39.000 0.000 0.000 1.081 189 F HN 0.120 nan 8.300 nan 0.000 0.558 190 S N 1.416 116.957 115.700 -0.265 0.000 2.544 190 S HA 0.120 4.478 4.470 -0.187 0.000 0.290 190 S C 0.524 175.097 174.600 -0.045 0.000 1.276 190 S CA -0.418 57.724 58.200 -0.097 0.000 1.075 190 S CB -0.137 62.895 63.200 -0.280 0.000 0.849 190 S HN 0.394 nan 8.310 nan 0.000 0.494 191 S N 2.774 118.465 115.700 -0.014 0.000 2.573 191 S HA 0.358 4.716 4.470 -0.187 0.000 0.277 191 S C 0.107 174.607 174.600 -0.167 0.000 1.346 191 S CA -0.281 57.874 58.200 -0.075 0.000 1.034 191 S CB 0.712 63.862 63.200 -0.083 0.000 0.879 191 S HN 0.841 nan 8.310 nan 0.000 0.528 192 V N -1.067 118.695 119.914 -0.254 0.000 3.102 192 V HA 1.101 5.109 4.120 -0.187 0.000 0.312 192 V C 0.100 175.733 176.094 -0.768 0.000 1.135 192 V CA -0.053 61.950 62.300 -0.495 0.000 1.022 192 V CB 1.288 32.811 31.823 -0.500 0.000 1.056 192 V HN 1.278 nan 8.190 nan 0.000 0.436 193 G N 1.305 109.329 108.800 -1.293 0.000 2.359 193 G HA2 0.308 4.156 3.960 -0.187 0.000 0.314 193 G HA3 0.308 4.156 3.960 -0.187 0.000 0.314 193 G C -2.884 171.585 174.900 -0.718 0.000 1.364 193 G CA 0.070 44.413 45.100 -1.262 0.000 0.978 193 G HN 0.607 nan 8.290 nan 0.000 0.615 194 P HA 0.013 nan 4.420 nan 0.000 0.219 194 P C 1.214 178.430 177.300 -0.141 0.000 1.146 194 P CA 1.489 64.504 63.100 -0.140 0.000 0.808 194 P CB 0.142 31.820 31.700 -0.036 0.000 0.779 195 E N -0.946 119.146 120.200 -0.180 0.000 2.427 195 E HA 0.006 4.244 4.350 -0.187 0.000 0.196 195 E C 0.612 177.124 176.600 -0.146 0.000 1.028 195 E CA -0.081 56.230 56.400 -0.148 0.000 0.864 195 E CB -0.655 28.937 29.700 -0.179 0.000 0.813 195 E HN 0.146 nan 8.360 nan 0.000 0.514 196 L N 1.428 122.539 121.223 -0.187 0.000 2.462 196 L HA 0.020 4.248 4.340 -0.187 0.000 0.272 196 L C 0.334 177.151 176.870 -0.088 0.000 1.166 196 L CA 0.653 55.403 54.840 -0.151 0.000 0.880 196 L CB 0.607 42.543 42.059 -0.204 0.000 1.142 196 L HN -0.082 nan 8.230 nan 0.000 0.473 197 D N 3.696 124.063 120.400 -0.055 0.000 2.566 197 D HA 0.128 4.656 4.640 -0.187 0.000 0.253 197 D C 0.150 176.445 176.300 -0.007 0.000 0.992 197 D CA 1.360 55.344 54.000 -0.027 0.000 0.940 197 D CB 0.492 41.280 40.800 -0.020 0.000 1.095 197 D HN 0.425 nan 8.370 nan 0.000 0.480 198 V N -2.276 117.637 119.914 -0.002 0.000 3.181 198 V HA 0.614 4.622 4.120 -0.187 0.000 0.308 198 V C -1.006 175.100 176.094 0.020 0.000 1.214 198 V CA -1.054 61.257 62.300 0.017 0.000 1.053 198 V CB 2.673 34.506 31.823 0.017 0.000 1.069 198 V HN -0.174 nan 8.190 nan 0.000 0.441 199 M N 1.457 121.080 119.600 0.038 0.000 2.664 199 M HA 0.967 5.335 4.480 -0.187 0.000 0.314 199 M C -0.162 176.148 176.300 0.016 0.000 1.200 199 M CA -0.379 54.941 55.300 0.032 0.000 0.916 199 M CB 1.737 34.383 32.600 0.077 0.000 1.717 199 M HN 1.352 nan 8.290 nan 0.000 0.470 200 A N 1.666 124.478 122.820 -0.012 0.000 2.609 200 A HA 0.876 5.083 4.320 -0.187 0.000 0.291 200 A C -2.890 174.601 177.584 -0.156 0.000 1.096 200 A CA -1.412 50.569 52.037 -0.094 0.000 0.684 200 A CB 1.227 20.184 19.000 -0.072 0.000 1.282 200 A HN 0.508 nan 8.150 nan 0.000 0.412 201 P HA 0.276 nan 4.420 nan 0.000 0.263 201 P C 0.627 177.855 177.300 -0.121 0.000 1.195 201 P CA 0.951 63.900 63.100 -0.252 0.000 0.762 201 P CB 0.681 32.082 31.700 -0.498 0.000 0.799 202 G N 1.994 110.846 108.800 0.087 0.000 4.385 202 G HA2 0.264 4.112 3.960 -0.187 0.000 0.283 202 G HA3 0.264 4.112 3.960 -0.187 0.000 0.283 202 G C -0.630 174.454 174.900 0.307 0.000 1.020 202 G CA 0.048 45.270 45.100 0.204 0.000 0.790 202 G HN 0.389 nan 8.290 nan 0.000 0.420 203 V N 1.042 121.134 119.914 0.297 0.000 2.448 203 V HA 0.490 4.498 4.120 -0.187 0.000 0.295 203 V C 0.492 176.789 176.094 0.339 0.000 1.025 203 V CA -0.441 62.047 62.300 0.315 0.000 0.859 203 V CB 1.250 33.214 31.823 0.235 0.000 0.988 203 V HN 0.400 nan 8.190 nan 0.000 0.431 204 S N 4.456 120.324 115.700 0.280 0.000 3.628 204 S HA -0.126 4.232 4.470 -0.187 0.000 0.373 204 S C -0.052 174.732 174.600 0.307 0.000 0.968 204 S CA 0.106 58.463 58.200 0.262 0.000 1.215 204 S CB -1.085 62.250 63.200 0.225 0.000 0.912 204 S HN 0.516 nan 8.310 nan 0.000 0.495 205 I N 1.966 122.697 120.570 0.269 0.000 2.301 205 I HA 0.210 4.268 4.170 -0.187 0.000 0.292 205 I C 0.926 177.186 176.117 0.239 0.000 1.046 205 I CA -0.175 61.258 61.300 0.222 0.000 1.282 205 I CB 0.505 38.666 38.000 0.268 0.000 1.409 205 I HN 0.327 nan 8.210 nan 0.000 0.484 206 Q N 4.039 123.915 119.800 0.126 0.000 2.304 206 Q HA 0.394 4.622 4.340 -0.187 0.000 0.260 206 Q C 0.016 175.963 176.000 -0.088 0.000 0.965 206 Q CA 0.181 56.028 55.803 0.074 0.000 0.898 206 Q CB 2.091 30.858 28.738 0.047 0.000 1.196 206 Q HN 0.734 nan 8.270 nan 0.000 0.402 207 S N 0.357 115.926 115.700 -0.218 0.000 2.727 207 S HA 0.444 4.802 4.470 -0.187 0.000 0.278 207 S C -1.114 173.357 174.600 -0.214 0.000 1.186 207 S CA -0.491 57.446 58.200 -0.439 0.000 0.836 207 S CB 0.954 63.512 63.200 -1.070 0.000 1.186 207 S HN 0.631 nan 8.310 nan 0.000 0.499 208 T N 1.357 115.754 114.554 -0.261 0.000 2.919 208 T HA 0.627 4.865 4.350 -0.187 0.000 0.302 208 T C -0.210 174.367 174.700 -0.206 0.000 1.031 208 T CA -0.334 61.566 62.100 -0.333 0.000 1.127 208 T CB -0.060 68.414 68.868 -0.657 0.000 0.952 208 T HN 0.466 nan 8.240 nan 0.000 0.540 209 L N 2.784 123.925 121.223 -0.137 0.000 2.354 209 L HA 0.517 4.745 4.340 -0.187 0.000 0.264 209 L C -2.494 174.411 176.870 0.059 0.000 1.008 209 L CA -3.101 51.736 54.840 -0.006 0.000 0.819 209 L CB 2.529 44.580 42.059 -0.014 0.000 1.339 209 L HN 0.406 nan 8.230 nan 0.000 0.420 210 P HA 0.075 nan 4.420 nan 0.000 0.267 210 P C 0.380 177.680 177.300 0.001 0.000 1.200 210 P CA 0.562 63.702 63.100 0.065 0.000 0.772 210 P CB 0.509 32.242 31.700 0.055 0.000 0.855 211 G N 2.435 111.209 108.800 -0.044 0.000 2.212 211 G HA2 -0.287 3.561 3.960 -0.187 0.000 0.255 211 G HA3 -0.287 3.561 3.960 -0.187 0.000 0.255 211 G C 0.404 175.181 174.900 -0.205 0.000 1.062 211 G CA 0.081 45.120 45.100 -0.101 0.000 0.815 211 G HN 0.751 nan 8.290 nan 0.000 0.497 212 N N -1.411 117.031 118.700 -0.430 0.000 2.725 212 N HA -0.179 4.449 4.740 -0.187 0.000 0.251 212 N C 0.220 175.464 175.510 -0.443 0.000 1.031 212 N CA 2.136 54.777 53.050 -0.681 0.000 0.720 212 N CB -0.800 37.447 38.487 -0.399 0.000 0.930 212 N HN 0.996 nan 8.380 nan 0.000 0.543 213 K N 0.028 120.203 120.400 -0.376 0.000 2.395 213 K HA 0.617 4.824 4.320 -0.187 0.000 0.245 213 K C -1.004 175.279 176.600 -0.528 0.000 1.017 213 K CA -0.629 55.484 56.287 -0.288 0.000 0.852 213 K CB 1.266 33.705 32.500 -0.102 0.000 1.311 213 K HN 0.099 nan 8.250 nan 0.000 0.452 214 Y N -1.114 119.225 120.300 0.066 0.000 2.534 214 Y HA 0.669 5.106 4.550 -0.189 0.000 0.345 214 Y C 0.206 176.098 175.900 -0.014 0.000 1.031 214 Y CA -0.813 57.300 58.100 0.021 0.000 1.022 214 Y CB 2.864 41.332 38.460 0.013 0.000 1.292 214 Y HN 0.749 nan 8.280 nan 0.000 0.459 215 G N 0.011 108.876 108.800 0.108 0.000 2.506 215 G HA2 0.628 4.476 3.960 -0.187 0.000 0.292 215 G HA3 0.628 4.476 3.960 -0.187 0.000 0.292 215 G C -2.091 172.820 174.900 0.018 0.000 1.425 215 G CA -0.488 44.618 45.100 0.010 0.000 0.788 215 G HN 0.768 nan 8.290 nan 0.000 0.490 216 A N -0.349 122.456 122.820 -0.026 0.000 2.317 216 A HA 0.868 5.076 4.320 -0.187 0.000 0.327 216 A C -1.484 176.057 177.584 -0.070 0.000 1.178 216 A CA -0.471 51.596 52.037 0.050 0.000 0.817 216 A CB 0.929 19.993 19.000 0.106 0.000 1.189 216 A HN 0.700 nan 8.150 nan 0.000 0.489 217 Y N 0.722 121.010 120.300 -0.021 0.000 2.605 217 Y HA 0.475 4.940 4.550 -0.143 0.000 0.343 217 Y C -0.017 175.871 175.900 -0.019 0.000 1.036 217 Y CA -1.800 56.205 58.100 -0.157 0.000 1.065 217 Y CB 2.085 40.252 38.460 -0.488 0.000 1.288 217 Y HN 0.687 nan 8.280 nan 0.000 0.481 218 N N 0.320 119.106 118.700 0.145 0.000 2.319 218 N HA 0.752 5.380 4.740 -0.187 0.000 0.305 218 N C -0.438 175.024 175.510 -0.080 0.000 1.103 218 N CA -0.397 52.715 53.050 0.102 0.000 0.815 218 N CB 2.334 40.864 38.487 0.071 0.000 1.288 218 N HN 0.865 nan 8.380 nan 0.000 0.493 219 G N -1.003 107.817 108.800 0.035 0.000 2.353 219 G HA2 -0.038 3.810 3.960 -0.187 0.000 0.308 219 G HA3 -0.038 3.810 3.960 -0.187 0.000 0.308 219 G C 0.429 175.472 174.900 0.237 0.000 1.418 219 G CA -0.063 44.975 45.100 -0.103 0.000 0.966 219 G HN 0.450 nan 8.290 nan 0.000 0.638 220 T N -1.860 112.844 114.554 0.251 0.000 3.007 220 T HA 0.014 4.252 4.350 -0.187 0.000 0.270 220 T C 2.319 177.104 174.700 0.142 0.000 1.107 220 T CA 2.236 64.456 62.100 0.199 0.000 1.118 220 T CB -0.068 68.892 68.868 0.154 0.000 0.889 220 T HN 0.552 nan 8.240 nan 0.000 0.506 221 S N 1.237 117.015 115.700 0.129 0.000 2.400 221 S HA -0.007 4.351 4.470 -0.187 0.000 0.232 221 S C 1.790 176.463 174.600 0.122 0.000 1.025 221 S CA 1.346 59.635 58.200 0.148 0.000 0.993 221 S CB -0.401 62.953 63.200 0.256 0.000 0.808 221 S HN 0.386 nan 8.310 nan 0.000 0.478 222 M N 0.666 120.358 119.600 0.153 0.000 2.388 222 M HA 0.230 4.598 4.480 -0.187 0.000 0.265 222 M C 2.087 178.559 176.300 0.286 0.000 1.088 222 M CA 0.730 56.158 55.300 0.212 0.000 1.134 222 M CB -0.685 32.066 32.600 0.251 0.000 1.384 222 M HN 0.288 nan 8.290 nan 0.000 0.447 223 A N -1.228 121.729 122.820 0.228 0.000 1.897 223 A HA -0.098 4.110 4.320 -0.187 0.000 0.215 223 A C 2.345 180.056 177.584 0.212 0.000 1.181 223 A CA 1.806 53.963 52.037 0.201 0.000 0.620 223 A CB -1.090 17.974 19.000 0.108 0.000 0.821 223 A HN 0.411 nan 8.150 nan 0.000 0.443 224 S N 0.204 115.995 115.700 0.152 0.000 2.368 224 S HA -0.125 4.233 4.470 -0.187 0.000 0.226 224 S C -0.112 174.557 174.600 0.115 0.000 1.044 224 S CA 1.915 60.185 58.200 0.116 0.000 1.062 224 S CB -0.870 62.387 63.200 0.094 0.000 0.931 224 S HN 0.493 nan 8.310 nan 0.000 0.440 225 P HA -0.104 nan 4.420 nan 0.000 0.222 225 P C 0.890 178.194 177.300 0.007 0.000 1.147 225 P CA 1.192 64.311 63.100 0.031 0.000 0.790 225 P CB -0.383 31.302 31.700 -0.026 0.000 0.780 226 H N -0.430 118.655 119.070 0.024 0.000 2.389 226 H HA -0.032 4.409 4.556 -0.191 0.000 0.299 226 H C 1.971 177.317 175.328 0.029 0.000 1.081 226 H CA 1.183 57.242 56.048 0.018 0.000 1.345 226 H CB -0.356 29.410 29.762 0.007 0.000 1.393 226 H HN 0.021 nan 8.280 nan 0.000 0.520 227 V N 0.908 120.920 119.914 0.162 0.000 2.407 227 V HA -0.145 3.862 4.120 -0.187 0.000 0.245 227 V C 2.807 178.953 176.094 0.085 0.000 1.041 227 V CA 1.256 63.619 62.300 0.106 0.000 1.040 227 V CB -0.819 31.055 31.823 0.085 0.000 0.671 227 V HN 0.413 nan 8.190 nan 0.000 0.455 228 A N 0.839 123.706 122.820 0.078 0.000 1.902 228 A HA -0.078 4.130 4.320 -0.187 0.000 0.217 228 A C 2.411 180.034 177.584 0.066 0.000 1.181 228 A CA 1.938 54.016 52.037 0.070 0.000 0.623 228 A CB -1.209 17.831 19.000 0.066 0.000 0.818 228 A HN 0.512 nan 8.150 nan 0.000 0.443 229 G N -0.563 108.269 108.800 0.053 0.000 2.422 229 G HA2 0.021 3.869 3.960 -0.187 0.000 0.218 229 G HA3 0.021 3.869 3.960 -0.187 0.000 0.218 229 G C 1.723 176.666 174.900 0.072 0.000 1.146 229 G CA 1.384 46.515 45.100 0.050 0.000 0.769 229 G HN 0.789 nan 8.290 nan 0.000 0.547 230 A N 1.213 124.080 122.820 0.080 0.000 1.933 230 A HA 0.257 4.465 4.320 -0.187 0.000 0.218 230 A C 2.811 180.446 177.584 0.085 0.000 1.175 230 A CA 2.200 54.287 52.037 0.083 0.000 0.628 230 A CB -0.758 18.292 19.000 0.083 0.000 0.814 230 A HN 0.774 nan 8.150 nan 0.000 0.444 231 A N -0.143 122.728 122.820 0.085 0.000 1.933 231 A HA 0.140 4.347 4.320 -0.187 0.000 0.218 231 A C 2.480 180.116 177.584 0.086 0.000 1.175 231 A CA 2.098 54.191 52.037 0.094 0.000 0.628 231 A CB -0.936 18.116 19.000 0.087 0.000 0.814 231 A HN 1.051 nan 8.150 nan 0.000 0.444 232 A N -0.331 122.536 122.820 0.077 0.000 1.930 232 A HA 0.021 4.229 4.320 -0.187 0.000 0.217 232 A C 2.152 179.773 177.584 0.061 0.000 1.175 232 A CA 1.344 53.423 52.037 0.070 0.000 0.627 232 A CB -0.544 18.498 19.000 0.070 0.000 0.815 232 A HN 0.470 nan 8.150 nan 0.000 0.443 233 L N -0.610 120.656 121.223 0.071 0.000 2.017 233 L HA -0.202 4.026 4.340 -0.187 0.000 0.208 233 L C 2.486 179.354 176.870 -0.003 0.000 1.073 233 L CA 1.404 56.286 54.840 0.070 0.000 0.745 233 L CB -0.585 41.535 42.059 0.102 0.000 0.894 233 L HN 0.373 nan 8.230 nan 0.000 0.432 234 I N -0.273 120.308 120.570 0.018 0.000 2.208 234 I HA -0.331 3.727 4.170 -0.187 0.000 0.245 234 I C 2.408 178.478 176.117 -0.077 0.000 1.097 234 I CA 1.428 62.722 61.300 -0.010 0.000 1.363 234 I CB -0.240 37.840 38.000 0.133 0.000 1.051 234 I HN 0.211 nan 8.210 nan 0.000 0.413 235 L N 0.306 121.528 121.223 -0.002 0.000 2.201 235 L HA -0.168 4.060 4.340 -0.187 0.000 0.212 235 L C 2.710 179.539 176.870 -0.067 0.000 1.105 235 L CA 1.409 56.244 54.840 -0.008 0.000 0.775 235 L CB -0.525 41.564 42.059 0.050 0.000 0.913 235 L HN 0.381 nan 8.230 nan 0.000 0.440 236 S N -0.624 115.037 115.700 -0.066 0.000 2.428 236 S HA -0.203 4.154 4.470 -0.187 0.000 0.230 236 S C 1.955 176.447 174.600 -0.181 0.000 1.014 236 S CA 0.921 59.098 58.200 -0.039 0.000 0.957 236 S CB -0.110 63.127 63.200 0.061 0.000 0.784 236 S HN 0.414 nan 8.310 nan 0.000 0.499 237 K N 0.725 120.810 120.400 -0.526 0.000 2.166 237 K HA 0.045 4.253 4.320 -0.187 0.000 0.201 237 K C -0.124 175.934 176.600 -0.903 0.000 1.052 237 K CA 0.657 56.291 56.287 -1.088 0.000 0.969 237 K CB 0.054 31.583 32.500 -1.619 0.000 0.761 237 K HN 0.536 nan 8.250 nan 0.000 0.459 238 H N 0.729 119.452 119.070 -0.578 0.000 2.418 238 H HA 0.187 4.630 4.556 -0.187 0.000 0.238 238 H C -2.076 173.048 175.328 -0.339 0.000 1.403 238 H CA -1.952 53.700 56.048 -0.660 0.000 1.419 238 H CB 1.445 30.250 29.762 -1.594 0.000 1.463 238 H HN 0.195 nan 8.280 nan 0.000 0.515 239 P HA -0.139 nan 4.420 nan 0.000 0.222 239 P C 0.619 177.951 177.300 0.053 0.000 1.147 239 P CA 0.971 64.065 63.100 -0.010 0.000 0.790 239 P CB 0.572 32.266 31.700 -0.010 0.000 0.780 240 N N -1.818 116.931 118.700 0.080 0.000 2.353 240 N HA -0.024 4.604 4.740 -0.187 0.000 0.185 240 N C 0.228 175.896 175.510 0.264 0.000 1.098 240 N CA 0.214 53.349 53.050 0.142 0.000 0.872 240 N CB -0.185 38.379 38.487 0.130 0.000 0.970 240 N HN 0.157 nan 8.380 nan 0.000 0.467 241 W N 2.831 124.152 121.300 0.034 0.000 2.210 241 W HA 0.086 4.633 4.660 -0.188 0.000 0.330 241 W C 1.282 177.790 176.519 -0.018 0.000 1.334 241 W CA -0.941 56.395 57.345 -0.016 0.000 1.227 241 W CB -0.226 29.230 29.460 -0.007 0.000 1.178 241 W HN -0.121 nan 8.180 nan 0.000 0.560 242 T N 0.178 114.805 114.554 0.122 0.000 2.788 242 T HA 0.009 4.247 4.350 -0.187 0.000 0.287 242 T C 1.357 176.092 174.700 0.058 0.000 1.007 242 T CA -0.205 61.928 62.100 0.055 0.000 1.005 242 T CB 0.704 69.563 68.868 -0.015 0.000 1.012 242 T HN 0.449 nan 8.240 nan 0.000 0.530 243 N N 0.894 119.619 118.700 0.041 0.000 2.149 243 N HA -0.150 4.478 4.740 -0.187 0.000 0.188 243 N C 1.518 177.024 175.510 -0.008 0.000 1.019 243 N CA 1.924 54.995 53.050 0.036 0.000 0.857 243 N CB -1.753 36.751 38.487 0.028 0.000 0.997 243 N HN 0.698 nan 8.380 nan 0.000 0.426 244 T N 1.074 115.602 114.554 -0.044 0.000 2.720 244 T HA -0.150 4.088 4.350 -0.187 0.000 0.268 244 T C 1.885 176.459 174.700 -0.209 0.000 1.037 244 T CA 1.555 63.589 62.100 -0.110 0.000 1.144 244 T CB -0.254 68.575 68.868 -0.065 0.000 0.864 244 T HN 0.396 nan 8.240 nan 0.000 0.444 245 Q N 0.138 119.799 119.800 -0.231 0.000 2.123 245 Q HA -0.016 4.212 4.340 -0.187 0.000 0.199 245 Q C 2.608 178.561 176.000 -0.079 0.000 0.966 245 Q CA 0.881 56.425 55.803 -0.431 0.000 0.845 245 Q CB -0.281 27.884 28.738 -0.954 0.000 0.907 245 Q HN 0.348 nan 8.270 nan 0.000 0.439 246 V N 0.967 120.933 119.914 0.087 0.000 2.295 246 V HA -0.292 3.716 4.120 -0.187 0.000 0.246 246 V C 2.324 178.475 176.094 0.096 0.000 1.049 246 V CA 2.094 64.527 62.300 0.221 0.000 1.024 246 V CB -0.592 31.360 31.823 0.214 0.000 0.648 246 V HN 0.321 nan 8.190 nan 0.000 0.447 247 R N 0.231 120.739 120.500 0.014 0.000 2.083 247 R HA -0.168 4.059 4.340 -0.187 0.000 0.237 247 R C 2.467 178.722 176.300 -0.075 0.000 1.137 247 R CA 2.089 58.172 56.100 -0.027 0.000 0.951 247 R CB -0.380 29.890 30.300 -0.050 0.000 0.851 247 R HN 0.497 nan 8.270 nan 0.000 0.434 248 S N 0.227 115.842 115.700 -0.143 0.000 2.399 248 S HA -0.153 4.205 4.470 -0.187 0.000 0.231 248 S C 1.950 176.435 174.600 -0.192 0.000 1.022 248 S CA 1.381 59.478 58.200 -0.171 0.000 0.983 248 S CB -0.176 62.860 63.200 -0.272 0.000 0.803 248 S HN 0.637 nan 8.310 nan 0.000 0.480 249 S N 1.824 117.442 115.700 -0.136 0.000 2.382 249 S HA 0.009 4.367 4.470 -0.187 0.000 0.228 249 S C 1.797 176.268 174.600 -0.216 0.000 1.027 249 S CA 0.802 58.815 58.200 -0.313 0.000 0.991 249 S CB -0.577 62.650 63.200 0.046 0.000 0.823 249 S HN 0.427 nan 8.310 nan 0.000 0.469 250 L N 0.992 122.170 121.223 -0.074 0.000 2.072 250 L HA 0.058 4.285 4.340 -0.187 0.000 0.205 250 L C 2.916 179.744 176.870 -0.071 0.000 1.079 250 L CA 1.462 56.277 54.840 -0.042 0.000 0.752 250 L CB -0.452 41.612 42.059 0.009 0.000 0.906 250 L HN 0.358 nan 8.230 nan 0.000 0.436 251 E N 0.033 120.184 120.200 -0.082 0.000 2.208 251 E HA -0.134 4.104 4.350 -0.187 0.000 0.193 251 E C 1.162 177.711 176.600 -0.085 0.000 0.988 251 E CA 0.923 57.284 56.400 -0.065 0.000 0.828 251 E CB -0.072 29.596 29.700 -0.052 0.000 0.763 251 E HN 0.597 nan 8.360 nan 0.000 0.478 252 N N -0.030 118.573 118.700 -0.163 0.000 2.270 252 N HA -0.015 4.613 4.740 -0.187 0.000 0.198 252 N C 0.510 175.918 175.510 -0.171 0.000 1.117 252 N CA 0.500 53.457 53.050 -0.156 0.000 0.845 252 N CB 0.686 39.070 38.487 -0.171 0.000 0.980 252 N HN 0.038 nan 8.380 nan 0.000 0.486 253 T N -2.629 111.823 114.554 -0.170 0.000 3.231 253 T HA 0.065 4.302 4.350 -0.187 0.000 0.292 253 T C 0.698 175.372 174.700 -0.044 0.000 1.001 253 T CA -0.555 61.486 62.100 -0.099 0.000 0.920 253 T CB -0.316 68.487 68.868 -0.109 0.000 1.140 253 T HN -0.007 nan 8.240 nan 0.000 0.525 254 T N 0.589 115.121 114.554 -0.037 0.000 2.802 254 T HA 0.298 4.536 4.350 -0.187 0.000 0.305 254 T C 0.179 174.874 174.700 -0.008 0.000 1.053 254 T CA -0.228 61.864 62.100 -0.013 0.000 1.058 254 T CB 0.459 69.325 68.868 -0.004 0.000 0.988 254 T HN 0.125 nan 8.240 nan 0.000 0.539 255 T N 2.249 116.802 114.554 -0.003 0.000 2.723 255 T HA 0.291 4.529 4.350 -0.187 0.000 0.297 255 T C 0.313 175.003 174.700 -0.016 0.000 0.925 255 T CA -0.548 61.547 62.100 -0.008 0.000 1.030 255 T CB 0.435 69.300 68.868 -0.006 0.000 0.905 255 T HN 0.691 nan 8.240 nan 0.000 0.502 256 K N 4.427 124.813 120.400 -0.023 0.000 2.484 256 K HA 0.204 4.412 4.320 -0.187 0.000 0.280 256 K C -0.304 176.245 176.600 -0.085 0.000 1.013 256 K CA 0.382 56.647 56.287 -0.037 0.000 1.029 256 K CB 0.076 32.558 32.500 -0.030 0.000 0.902 256 K HN 0.505 nan 8.250 nan 0.000 0.481 257 L N 2.252 123.392 121.223 -0.140 0.000 2.704 257 L HA 0.539 4.767 4.340 -0.187 0.000 0.218 257 L C 1.357 177.955 176.870 -0.453 0.000 1.767 257 L CA -0.606 54.028 54.840 -0.342 0.000 2.905 257 L CB -0.422 41.356 42.059 -0.468 0.000 2.715 257 L HN 0.820 nan 8.230 nan 0.000 0.759 258 G N -0.842 107.390 108.800 -0.947 0.000 2.494 258 G HA2 0.138 3.986 3.960 -0.187 0.000 0.270 258 G HA3 0.138 3.986 3.960 -0.187 0.000 0.270 258 G C -0.889 174.018 174.900 0.010 0.000 1.423 258 G CA -0.411 44.410 45.100 -0.465 0.000 1.055 258 G HN 0.380 nan 8.290 nan 0.000 0.536 259 D N -0.576 119.954 120.400 0.217 0.000 2.449 259 D HA 0.087 4.615 4.640 -0.187 0.000 0.236 259 D C 1.546 178.052 176.300 0.343 0.000 1.149 259 D CA 0.224 54.388 54.000 0.273 0.000 0.878 259 D CB 1.537 42.545 40.800 0.347 0.000 1.198 259 D HN 0.219 nan 8.370 nan 0.000 0.446 260 S N 1.924 117.759 115.700 0.226 0.000 2.383 260 S HA -0.243 4.115 4.470 -0.187 0.000 0.229 260 S C 1.785 176.477 174.600 0.154 0.000 1.030 260 S CA 0.892 59.196 58.200 0.172 0.000 1.002 260 S CB -0.380 62.886 63.200 0.110 0.000 0.829 260 S HN 0.513 nan 8.310 nan 0.000 0.467 261 F N 0.461 120.415 119.950 0.006 0.000 2.216 261 F HA -0.061 4.355 4.527 -0.185 0.000 0.300 261 F C 1.460 177.079 175.800 -0.303 0.000 1.085 261 F CA 1.565 59.451 58.000 -0.190 0.000 1.326 261 F CB -0.153 38.660 39.000 -0.313 0.000 1.027 261 F HN 0.326 nan 8.300 nan 0.000 0.497 262 Y N -3.455 116.948 120.300 0.172 0.000 2.524 262 Y HA 0.071 4.506 4.550 -0.191 0.000 0.270 262 Y C 0.877 176.637 175.900 -0.233 0.000 1.094 262 Y CA 0.500 58.583 58.100 -0.029 0.000 1.276 262 Y CB -0.135 38.353 38.460 0.047 0.000 1.130 262 Y HN -0.016 nan 8.280 nan 0.000 0.536 263 Y N -0.828 119.549 120.300 0.129 0.000 2.563 263 Y HA 0.417 4.859 4.550 -0.180 0.000 0.250 263 Y C 1.561 177.471 175.900 0.016 0.000 1.126 263 Y CA -0.218 57.917 58.100 0.059 0.000 1.231 263 Y CB 0.534 39.032 38.460 0.064 0.000 1.288 263 Y HN 0.101 nan 8.280 nan 0.000 0.537 264 G N 1.165 110.033 108.800 0.113 0.000 2.582 264 G HA2 -0.356 3.492 3.960 -0.187 0.000 0.288 264 G HA3 -0.356 3.492 3.960 -0.187 0.000 0.288 264 G C 1.137 176.087 174.900 0.083 0.000 1.247 264 G CA 0.490 45.623 45.100 0.055 0.000 0.972 264 G HN 0.176 nan 8.290 nan 0.000 0.557 265 K N 2.217 122.647 120.400 0.050 0.000 2.365 265 K HA 0.288 4.496 4.320 -0.187 0.000 0.199 265 K C 1.488 178.115 176.600 0.045 0.000 1.045 265 K CA 1.671 57.981 56.287 0.037 0.000 0.962 265 K CB -0.401 32.106 32.500 0.012 0.000 0.759 265 K HN 2.046 nan 8.250 nan 0.000 0.469 266 G N 0.881 109.727 108.800 0.077 0.000 2.318 266 G HA2 -0.150 3.698 3.960 -0.187 0.000 0.367 266 G HA3 -0.150 3.698 3.960 -0.187 0.000 0.367 266 G C -1.664 173.278 174.900 0.071 0.000 1.260 266 G CA -0.605 44.541 45.100 0.077 0.000 1.055 266 G HN 0.114 nan 8.290 nan 0.000 0.484 267 L N 1.587 122.840 121.223 0.052 0.000 2.319 267 L HA 0.687 4.915 4.340 -0.187 0.000 0.280 267 L C 1.176 178.059 176.870 0.022 0.000 1.099 267 L CA -0.597 54.267 54.840 0.040 0.000 0.828 267 L CB 0.418 42.498 42.059 0.035 0.000 1.150 267 L HN 0.832 nan 8.230 nan 0.000 0.442 268 I N 2.013 122.595 120.570 0.020 0.000 2.813 268 I HA 0.249 4.306 4.170 -0.187 0.000 0.287 268 I C -0.043 176.084 176.117 0.017 0.000 1.196 268 I CA 0.130 61.441 61.300 0.017 0.000 1.421 268 I CB 0.311 38.328 38.000 0.028 0.000 1.365 268 I HN 0.734 nan 8.210 nan 0.000 0.591 269 N N 4.901 123.610 118.700 0.015 0.000 2.609 269 N HA 0.145 4.772 4.740 -0.187 0.000 0.268 269 N C -0.045 175.480 175.510 0.024 0.000 1.106 269 N CA -0.556 52.504 53.050 0.016 0.000 0.823 269 N CB 1.857 40.351 38.487 0.010 0.000 1.263 269 N HN 0.685 nan 8.380 nan 0.000 0.533 270 V N 3.519 123.452 119.914 0.031 0.000 2.809 270 V HA -0.120 3.888 4.120 -0.187 0.000 0.256 270 V C 2.132 178.253 176.094 0.044 0.000 1.080 270 V CA 2.033 64.359 62.300 0.044 0.000 1.102 270 V CB -0.225 31.627 31.823 0.048 0.000 0.705 270 V HN 0.758 nan 8.190 nan 0.000 0.475 271 Q N -0.230 119.589 119.800 0.031 0.000 2.046 271 Q HA -0.147 4.080 4.340 -0.187 0.000 0.200 271 Q C 2.211 178.238 176.000 0.045 0.000 0.975 271 Q CA 1.968 57.792 55.803 0.036 0.000 0.836 271 Q CB -0.317 28.435 28.738 0.023 0.000 0.896 271 Q HN 0.698 nan 8.270 nan 0.000 0.428 272 A N 0.735 123.576 122.820 0.036 0.000 1.898 272 A HA -0.069 4.138 4.320 -0.187 0.000 0.216 272 A C 2.288 179.908 177.584 0.060 0.000 1.181 272 A CA 1.541 53.600 52.037 0.037 0.000 0.620 272 A CB -0.964 18.047 19.000 0.018 0.000 0.819 272 A HN 0.554 nan 8.150 nan 0.000 0.442 273 A N -0.039 122.814 122.820 0.055 0.000 1.908 273 A HA 0.130 4.338 4.320 -0.187 0.000 0.218 273 A C 2.417 180.135 177.584 0.223 0.000 1.181 273 A CA 2.060 54.150 52.037 0.088 0.000 0.627 273 A CB -0.948 18.098 19.000 0.078 0.000 0.818 273 A HN 1.120 nan 8.150 nan 0.000 0.445 274 A N -1.797 121.123 122.820 0.166 0.000 2.172 274 A HA -0.028 4.180 4.320 -0.187 0.000 0.216 274 A C 1.948 179.675 177.584 0.239 0.000 1.154 274 A CA 1.744 53.882 52.037 0.169 0.000 0.701 274 A CB -0.233 18.782 19.000 0.025 0.000 0.789 274 A HN 0.490 nan 8.150 nan 0.000 0.465 275 Q N -0.785 119.123 119.800 0.180 0.000 2.282 275 Q HA 0.084 4.311 4.340 -0.187 0.000 0.206 275 Q C 0.458 176.477 176.000 0.031 0.000 0.878 275 Q CA -0.105 55.768 55.803 0.117 0.000 0.944 275 Q CB -0.281 28.477 28.738 0.033 0.000 1.100 275 Q HN 0.779 nan 8.270 nan 0.000 0.509 276 H N 0.309 119.394 119.070 0.024 0.000 2.928 276 H HA -0.015 4.429 4.556 -0.186 0.000 0.338 276 H C -0.791 174.469 175.328 -0.114 0.000 1.047 276 H CA 0.504 56.471 56.048 -0.134 0.000 1.435 276 H CB 0.367 30.019 29.762 -0.183 0.000 1.428 276 H HN 0.323 nan 8.280 nan 0.000 0.590 277 H N 4.288 122.973 119.070 -0.641 0.000 2.556 277 H HA 0.133 4.577 4.556 -0.187 0.000 0.310 277 H C -0.326 174.323 175.328 -1.131 0.000 1.057 277 H CA -0.860 54.818 56.048 -0.617 0.000 1.264 277 H CB 0.536 30.095 29.762 -0.339 0.000 1.404 277 H HN 0.650 nan 8.280 nan 0.000 0.462 278 H N 1.847 120.509 119.070 -0.679 0.000 2.652 278 H HA 0.061 4.504 4.556 -0.187 0.000 0.349 278 H C 0.572 175.507 175.328 -0.655 0.000 1.099 278 H CA 0.157 55.873 56.048 -0.553 0.000 1.417 278 H CB 0.828 30.385 29.762 -0.342 0.000 1.457 278 H HN 0.737 nan 8.280 nan 0.000 0.568 279 H N 1.285 120.334 119.070 -0.036 0.000 3.170 279 H HA 0.098 4.541 4.556 -0.187 0.000 0.264 279 H C 0.455 175.435 175.328 -0.580 0.000 1.113 279 H CA 0.219 56.100 56.048 -0.278 0.000 1.194 279 H CB 1.014 30.586 29.762 -0.318 0.000 1.553 279 H HN 0.760 nan 8.280 nan 0.000 0.538 280 H N -0.662 118.429 119.070 0.036 0.000 3.398 280 H HA 0.210 4.654 4.556 -0.187 0.000 0.260 280 H C -0.050 174.917 175.328 -0.602 0.000 1.189 280 H CA 0.137 56.045 56.048 -0.235 0.000 1.145 280 H CB 1.348 30.951 29.762 -0.266 0.000 1.599 280 H HN 0.345 nan 8.280 nan 0.000 0.615 281 H N 0.000 119.087 119.070 0.029 0.000 2.539 281 H HA 0.000 4.444 4.556 -0.186 0.000 0.296 281 H CA 0.000 55.991 56.048 -0.095 0.000 1.023 281 H CB 0.000 29.695 29.762 -0.112 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496