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 1sue_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKcVSYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLNVAGGASF DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVLAXXXXXX XXXVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIcSTLP GNKYGAKSGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV EAAAQ 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 0.000 177.507 177.584 -0.129 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 2 K N -0.939 119.293 120.400 -0.280 0.000 2.556 2 K HA 0.688 5.015 4.320 0.011 0.000 0.289 2 K C -0.904 175.375 176.600 -0.535 0.000 1.040 2 K CA -0.229 55.633 56.287 -0.708 0.000 0.894 2 K CB 1.315 33.418 32.500 -0.662 0.000 1.547 2 K HN 2.060 nan 8.250 nan 0.000 0.417 3 c N -0.723 117.490 118.600 -0.644 0.000 3.241 3 c HA 0.899 5.475 4.570 0.011 0.000 0.312 3 c C -1.367 172.643 174.090 -0.133 0.000 1.350 3 c CA -0.593 55.580 56.329 -0.259 0.000 1.415 3 c CB 1.170 43.593 42.510 -0.145 0.000 1.770 3 c HN 0.642 nan 8.230 nan 0.000 0.466 4 V N 2.424 122.314 119.914 -0.041 0.000 2.851 4 V HA 0.676 4.802 4.120 0.011 0.000 0.307 4 V C 0.289 176.400 176.094 0.029 0.000 1.129 4 V CA 0.436 62.732 62.300 -0.008 0.000 0.932 4 V CB 2.465 34.288 31.823 -0.000 0.000 1.024 4 V HN 1.580 nan 8.190 nan 0.000 0.426 5 S N 4.986 120.689 115.700 0.006 0.000 2.558 5 S HA 0.055 4.531 4.470 0.011 0.000 0.288 5 S C 0.875 175.507 174.600 0.053 0.000 1.318 5 S CA 0.716 58.916 58.200 -0.001 0.000 1.056 5 S CB 0.312 63.481 63.200 -0.052 0.000 0.853 5 S HN 1.138 nan 8.310 nan 0.000 0.505 6 Y N 1.426 121.784 120.300 0.096 0.000 2.497 6 Y HA 0.245 4.801 4.550 0.009 0.000 0.292 6 Y C 1.964 177.909 175.900 0.075 0.000 1.137 6 Y CA 0.430 58.571 58.100 0.068 0.000 1.285 6 Y CB -1.189 37.303 38.460 0.053 0.000 0.991 6 Y HN 0.662 nan 8.280 nan 0.000 0.556 7 G N 0.783 109.401 108.800 -0.304 0.000 2.471 7 G HA2 -0.156 3.810 3.960 0.011 0.000 0.219 7 G HA3 -0.156 3.810 3.960 0.011 0.000 0.219 7 G C 1.548 176.466 174.900 0.030 0.000 1.125 7 G CA 1.125 46.080 45.100 -0.242 0.000 0.775 7 G HN 0.392 nan 8.290 nan 0.000 0.548 8 V N 1.268 121.249 119.914 0.112 0.000 2.295 8 V HA -0.187 3.940 4.120 0.011 0.000 0.246 8 V C 3.031 179.157 176.094 0.054 0.000 1.049 8 V CA 2.293 64.659 62.300 0.110 0.000 1.024 8 V CB -0.560 31.325 31.823 0.104 0.000 0.648 8 V HN 0.366 nan 8.190 nan 0.000 0.447 9 S N -1.039 114.699 115.700 0.063 0.000 2.428 9 S HA -0.207 4.270 4.470 0.011 0.000 0.230 9 S C 1.940 176.567 174.600 0.045 0.000 1.014 9 S CA 1.190 59.416 58.200 0.043 0.000 0.957 9 S CB -0.243 62.993 63.200 0.059 0.000 0.784 9 S HN 0.657 nan 8.310 nan 0.000 0.499 10 Q N 1.123 120.964 119.800 0.069 0.000 2.124 10 Q HA -0.081 4.266 4.340 0.011 0.000 0.202 10 Q C 1.856 177.871 176.000 0.025 0.000 0.977 10 Q CA 1.388 57.229 55.803 0.063 0.000 0.850 10 Q CB -0.237 28.567 28.738 0.110 0.000 0.901 10 Q HN 0.801 nan 8.270 nan 0.000 0.429 11 I N -2.949 117.627 120.570 0.011 0.000 3.812 11 I HA 0.130 4.306 4.170 0.011 0.000 0.320 11 I C -0.418 175.703 176.117 0.006 0.000 1.276 11 I CA 0.056 61.362 61.300 0.010 0.000 1.164 11 I CB 0.149 38.160 38.000 0.019 0.000 1.009 11 I HN 0.037 nan 8.210 nan 0.000 0.431 12 K N 0.106 120.503 120.400 -0.006 0.000 3.291 12 K HA -0.205 4.122 4.320 0.011 0.000 0.290 12 K C 1.119 177.675 176.600 -0.074 0.000 1.235 12 K CA 0.589 56.860 56.287 -0.026 0.000 0.848 12 K CB -2.138 30.358 32.500 -0.007 0.000 1.295 12 K HN 0.592 nan 8.250 nan 0.000 0.497 13 A N 0.461 123.211 122.820 -0.116 0.000 1.969 13 A HA -0.030 4.297 4.320 0.011 0.000 0.218 13 A C -0.570 176.650 177.584 -0.606 0.000 1.169 13 A CA 1.132 52.996 52.037 -0.288 0.000 0.635 13 A CB -0.559 18.297 19.000 -0.240 0.000 0.810 13 A HN 0.246 nan 8.150 nan 0.000 0.445 14 P HA -0.105 nan 4.420 nan 0.000 0.218 14 P C 1.719 178.942 177.300 -0.129 0.000 1.149 14 P CA 1.687 64.625 63.100 -0.271 0.000 0.817 14 P CB -0.029 31.626 31.700 -0.075 0.000 0.785 15 A N -0.676 122.090 122.820 -0.090 0.000 1.933 15 A HA -0.165 4.162 4.320 0.011 0.000 0.218 15 A C 2.155 179.750 177.584 0.018 0.000 1.175 15 A CA 1.375 53.401 52.037 -0.019 0.000 0.628 15 A CB -1.497 17.498 19.000 -0.007 0.000 0.814 15 A HN 0.115 nan 8.150 nan 0.000 0.444 16 L N -1.700 119.521 121.223 -0.003 0.000 2.095 16 L HA -0.126 4.220 4.340 0.011 0.000 0.204 16 L C 2.492 179.477 176.870 0.192 0.000 1.080 16 L CA 1.468 56.381 54.840 0.121 0.000 0.759 16 L CB -1.009 41.121 42.059 0.119 0.000 0.914 16 L HN 0.583 nan 8.230 nan 0.000 0.439 17 H N -0.546 118.558 119.070 0.058 0.000 2.319 17 H HA -0.168 4.394 4.556 0.010 0.000 0.299 17 H C 2.522 177.840 175.328 -0.016 0.000 1.092 17 H CA 1.427 57.486 56.048 0.018 0.000 1.302 17 H CB 0.101 29.870 29.762 0.012 0.000 1.373 17 H HN 0.371 nan 8.280 nan 0.000 0.497 18 S N 0.679 116.454 115.700 0.125 0.000 2.442 18 S HA -0.172 4.305 4.470 0.011 0.000 0.236 18 S C 1.736 176.338 174.600 0.002 0.000 1.007 18 S CA 1.058 59.288 58.200 0.050 0.000 0.965 18 S CB -0.030 63.193 63.200 0.038 0.000 0.773 18 S HN 0.464 nan 8.310 nan 0.000 0.504 19 Q N 0.221 120.024 119.800 0.004 0.000 2.320 19 Q HA 0.320 4.667 4.340 0.011 0.000 0.201 19 Q C 1.021 176.812 176.000 -0.348 0.000 0.910 19 Q CA 0.225 55.994 55.803 -0.056 0.000 0.946 19 Q CB 0.242 29.056 28.738 0.126 0.000 1.062 19 Q HN 0.802 nan 8.270 nan 0.000 0.503 20 G N 0.537 109.168 108.800 -0.282 0.000 2.136 20 G HA2 -0.268 3.699 3.960 0.011 0.000 0.242 20 G HA3 -0.268 3.699 3.960 0.011 0.000 0.242 20 G C -0.678 173.866 174.900 -0.594 0.000 0.989 20 G CA -0.239 44.608 45.100 -0.420 0.000 0.682 20 G HN 0.278 nan 8.290 nan 0.000 0.522 21 Y N 0.720 121.027 120.300 0.012 0.000 2.334 21 Y HA 0.558 5.115 4.550 0.011 0.000 0.336 21 Y C 1.225 177.165 175.900 0.067 0.000 0.960 21 Y CA -0.406 57.695 58.100 0.001 0.000 1.164 21 Y CB 1.968 40.407 38.460 -0.034 0.000 1.155 21 Y HN 0.296 nan 8.280 nan 0.000 0.478 22 T N -1.942 112.687 114.554 0.125 0.000 3.209 22 T HA 0.410 4.767 4.350 0.011 0.000 0.295 22 T C 1.121 175.847 174.700 0.043 0.000 0.977 22 T CA 0.068 62.199 62.100 0.051 0.000 0.922 22 T CB 0.023 68.831 68.868 -0.101 0.000 1.152 22 T HN 0.974 nan 8.240 nan 0.000 0.527 23 G N 1.318 110.165 108.800 0.079 0.000 2.141 23 G HA2 -0.240 3.727 3.960 0.011 0.000 0.231 23 G HA3 -0.240 3.727 3.960 0.011 0.000 0.231 23 G C 0.114 175.041 174.900 0.045 0.000 0.984 23 G CA -0.160 44.976 45.100 0.061 0.000 0.660 23 G HN 0.705 nan 8.290 nan 0.000 0.525 24 S N 0.286 116.008 115.700 0.036 0.000 2.552 24 S HA 0.347 4.824 4.470 0.011 0.000 0.289 24 S C 1.150 175.773 174.600 0.038 0.000 1.304 24 S CA 0.768 58.984 58.200 0.026 0.000 1.063 24 S CB 0.238 63.445 63.200 0.012 0.000 0.848 24 S HN 0.845 nan 8.310 nan 0.000 0.499 25 N N -1.005 117.720 118.700 0.041 0.000 2.782 25 N HA -0.151 4.596 4.740 0.011 0.000 0.251 25 N C -0.923 174.627 175.510 0.067 0.000 1.101 25 N CA 0.474 53.555 53.050 0.052 0.000 0.764 25 N CB -1.292 37.219 38.487 0.038 0.000 1.122 25 N HN 0.283 nan 8.380 nan 0.000 0.561 26 V N 0.707 120.667 119.914 0.077 0.000 2.435 26 V HA 0.290 4.416 4.120 0.011 0.000 0.290 26 V C 0.341 176.519 176.094 0.140 0.000 1.030 26 V CA -0.584 61.770 62.300 0.089 0.000 0.881 26 V CB 1.874 33.742 31.823 0.075 0.000 0.983 26 V HN 0.040 nan 8.190 nan 0.000 0.445 27 K N 3.797 124.292 120.400 0.159 0.000 2.234 27 K HA 0.660 4.987 4.320 0.011 0.000 0.277 27 K C -1.175 175.565 176.600 0.233 0.000 1.038 27 K CA -0.516 55.937 56.287 0.276 0.000 0.888 27 K CB 1.872 34.467 32.500 0.159 0.000 1.091 27 K HN 0.428 nan 8.250 nan 0.000 0.467 28 V N 2.259 122.365 119.914 0.321 0.000 2.409 28 V HA 0.416 4.543 4.120 0.011 0.000 0.291 28 V C -0.234 176.054 176.094 0.324 0.000 1.020 28 V CA -1.018 61.425 62.300 0.239 0.000 0.848 28 V CB 1.482 33.404 31.823 0.165 0.000 0.990 28 V HN 0.881 nan 8.190 nan 0.000 0.430 29 A N 4.614 127.594 122.820 0.267 0.000 2.289 29 A HA 0.708 5.034 4.320 0.011 0.000 0.298 29 A C -0.364 177.345 177.584 0.209 0.000 1.208 29 A CA -0.404 51.821 52.037 0.313 0.000 0.845 29 A CB 0.915 20.113 19.000 0.330 0.000 1.125 29 A HN 0.701 nan 8.150 nan 0.000 0.517 30 V N 5.434 125.456 119.914 0.181 0.000 2.288 30 V HA 0.155 4.281 4.120 0.011 0.000 0.266 30 V C 0.092 176.253 176.094 0.112 0.000 1.048 30 V CA -0.058 62.316 62.300 0.122 0.000 0.842 30 V CB 0.301 32.178 31.823 0.089 0.000 1.064 30 V HN 0.734 nan 8.190 nan 0.000 0.472 31 I N 5.280 125.921 120.570 0.119 0.000 2.329 31 I HA 0.317 4.493 4.170 0.011 0.000 0.295 31 I C 0.302 176.488 176.117 0.116 0.000 1.109 31 I CA 0.744 62.112 61.300 0.114 0.000 1.297 31 I CB 0.137 38.207 38.000 0.117 0.000 1.433 31 I HN 0.682 nan 8.210 nan 0.000 0.509 32 D N 2.748 123.214 120.400 0.109 0.000 4.052 32 D HA 0.025 4.671 4.640 0.011 0.000 0.347 32 D C 0.391 176.756 176.300 0.109 0.000 1.574 32 D CA -0.137 53.945 54.000 0.136 0.000 0.972 32 D CB 1.012 41.909 40.800 0.162 0.000 1.472 32 D HN 0.279 nan 8.370 nan 0.000 0.623 33 S N 0.228 116.002 115.700 0.123 0.000 2.803 33 S HA 0.481 4.958 4.470 0.011 0.000 0.228 33 S C 0.899 175.518 174.600 0.031 0.000 0.953 33 S CA 1.017 59.263 58.200 0.076 0.000 0.983 33 S CB -0.523 62.730 63.200 0.087 0.000 0.784 33 S HN 0.969 nan 8.310 nan 0.000 0.498 34 G N 0.472 109.279 108.800 0.011 0.000 2.655 34 G HA2 -0.024 3.943 3.960 0.011 0.000 0.680 34 G HA3 -0.024 3.943 3.960 0.011 0.000 0.680 34 G C -1.070 173.839 174.900 0.015 0.000 1.302 34 G CA -0.548 44.532 45.100 -0.033 0.000 0.872 34 G HN 0.614 nan 8.290 nan 0.000 0.540 35 I N 0.307 120.895 120.570 0.029 0.000 2.548 35 I HA 0.258 4.435 4.170 0.011 0.000 0.287 35 I C -0.966 175.201 176.117 0.084 0.000 1.103 35 I CA -0.731 60.603 61.300 0.057 0.000 1.049 35 I CB 2.110 40.151 38.000 0.070 0.000 1.232 35 I HN 0.575 nan 8.210 nan 0.000 0.429 36 D N 4.213 124.648 120.400 0.059 0.000 2.367 36 D HA 0.031 4.677 4.640 0.011 0.000 0.255 36 D C 1.289 177.635 176.300 0.076 0.000 1.300 36 D CA 0.099 54.143 54.000 0.072 0.000 0.959 36 D CB 0.915 41.753 40.800 0.063 0.000 1.064 36 D HN 0.556 nan 8.370 nan 0.000 0.509 37 S N 1.554 117.304 115.700 0.083 0.000 2.547 37 S HA -0.163 4.314 4.470 0.011 0.000 0.235 37 S C 1.741 176.341 174.600 -0.000 0.000 0.980 37 S CA 0.691 58.900 58.200 0.014 0.000 0.941 37 S CB -0.375 62.777 63.200 -0.080 0.000 0.763 37 S HN 0.381 nan 8.310 nan 0.000 0.532 38 S N 0.295 116.006 115.700 0.019 0.000 2.453 38 S HA -0.060 4.416 4.470 0.011 0.000 0.231 38 S C 0.839 175.429 174.600 -0.017 0.000 1.005 38 S CA -0.036 58.157 58.200 -0.010 0.000 0.949 38 S CB -0.965 62.223 63.200 -0.020 0.000 0.774 38 S HN 0.697 nan 8.310 nan 0.000 0.510 39 H N 3.781 122.817 119.070 -0.058 0.000 3.070 39 H HA 0.103 4.666 4.556 0.010 0.000 0.313 39 H C -1.765 173.528 175.328 -0.059 0.000 0.997 39 H CA -1.081 54.922 56.048 -0.075 0.000 1.438 39 H CB 1.012 30.712 29.762 -0.103 0.000 1.455 39 H HN 0.079 nan 8.280 nan 0.000 0.575 40 P HA -0.136 nan 4.420 nan 0.000 0.217 40 P C 0.413 177.795 177.300 0.137 0.000 1.148 40 P CA 1.308 64.407 63.100 -0.002 0.000 0.828 40 P CB 0.342 32.007 31.700 -0.059 0.000 0.783 41 D N -1.468 119.176 120.400 0.407 0.000 2.328 41 D HA 0.113 4.759 4.640 0.011 0.000 0.221 41 D C 0.471 176.819 176.300 0.081 0.000 1.072 41 D CA 0.342 54.475 54.000 0.222 0.000 0.850 41 D CB 0.119 41.047 40.800 0.212 0.000 0.922 41 D HN 0.235 nan 8.370 nan 0.000 0.516 42 L N 1.032 122.302 121.223 0.078 0.000 2.362 42 L HA 0.381 4.727 4.340 0.011 0.000 0.275 42 L C -0.455 176.400 176.870 -0.024 0.000 0.998 42 L CA -0.815 54.017 54.840 -0.014 0.000 0.820 42 L CB 1.723 43.757 42.059 -0.042 0.000 1.270 42 L HN -0.265 nan 8.230 nan 0.000 0.415 43 N N 2.754 121.421 118.700 -0.054 0.000 2.372 43 N HA 0.411 5.158 4.740 0.011 0.000 0.285 43 N C -0.931 174.506 175.510 -0.122 0.000 1.008 43 N CA -0.408 52.591 53.050 -0.085 0.000 0.880 43 N CB 2.932 41.372 38.487 -0.079 0.000 1.239 43 N HN 0.146 nan 8.380 nan 0.000 0.484 44 V N 1.654 121.473 119.914 -0.158 0.000 2.347 44 V HA 0.338 4.464 4.120 0.011 0.000 0.280 44 V C 1.223 177.137 176.094 -0.299 0.000 1.021 44 V CA -0.477 61.703 62.300 -0.200 0.000 0.847 44 V CB 1.006 32.748 31.823 -0.135 0.000 0.990 44 V HN 0.834 nan 8.190 nan 0.000 0.444 45 A N 3.855 126.427 122.820 -0.413 0.000 2.119 45 A HA 0.590 4.917 4.320 0.011 0.000 0.216 45 A C 1.130 178.544 177.584 -0.284 0.000 1.152 45 A CA 1.148 52.922 52.037 -0.439 0.000 0.708 45 A CB -0.090 18.514 19.000 -0.660 0.000 0.805 45 A HN 1.236 nan 8.150 nan 0.000 0.460 46 G N -3.895 104.812 108.800 -0.155 0.000 2.325 46 G HA2 0.601 4.568 3.960 0.011 0.000 0.295 46 G HA3 0.601 4.568 3.960 0.011 0.000 0.295 46 G C -0.289 174.982 174.900 0.618 0.000 1.274 46 G CA 0.081 45.405 45.100 0.373 0.000 0.857 46 G HN 1.666 nan 8.290 nan 0.000 0.499 47 G N -2.003 107.140 108.800 0.571 0.000 2.356 47 G HA2 0.727 4.693 3.960 0.011 0.000 0.288 47 G HA3 0.727 4.693 3.960 0.011 0.000 0.288 47 G C -0.904 173.727 174.900 -0.448 0.000 1.302 47 G CA 0.999 46.084 45.100 -0.026 0.000 0.887 47 G HN 2.539 nan 8.290 nan 0.000 0.521 48 A N -1.246 121.079 122.820 -0.825 0.000 2.605 48 A HA 0.930 5.256 4.320 0.011 0.000 0.294 48 A C -0.552 176.490 177.584 -0.903 0.000 1.062 48 A CA 0.579 52.076 52.037 -0.900 0.000 0.682 48 A CB 1.310 19.536 19.000 -1.290 0.000 1.278 48 A HN 2.161 nan 8.150 nan 0.000 0.410 49 S N -0.142 115.012 115.700 -0.910 0.000 2.472 49 S HA 0.751 5.228 4.470 0.011 0.000 0.303 49 S C -0.796 173.205 174.600 -0.999 0.000 1.099 49 S CA -0.348 57.404 58.200 -0.747 0.000 1.077 49 S CB 0.233 63.117 63.200 -0.527 0.000 1.031 49 S HN 0.646 nan 8.310 nan 0.000 0.487 50 F N 2.810 122.569 119.950 -0.319 0.000 2.688 50 F HA 0.353 4.886 4.527 0.011 0.000 0.310 50 F C 0.258 175.616 175.800 -0.738 0.000 1.098 50 F CA -0.244 57.544 58.000 -0.355 0.000 1.228 50 F CB 0.782 39.685 39.000 -0.162 0.000 1.042 50 F HN 0.301 nan 8.300 nan 0.000 0.557 51 V N 3.895 123.422 119.914 -0.645 0.000 2.372 51 V HA 0.107 4.234 4.120 0.011 0.000 0.261 51 V C -1.293 174.381 176.094 -0.700 0.000 1.055 51 V CA -1.194 60.504 62.300 -1.003 0.000 0.930 51 V CB 0.947 32.455 31.823 -0.525 0.000 1.031 51 V HN -0.026 nan 8.190 nan 0.000 0.479 52 P HA -0.117 nan 4.420 nan 0.000 0.218 52 P C 1.187 178.345 177.300 -0.237 0.000 1.146 52 P CA 1.210 64.095 63.100 -0.359 0.000 0.813 52 P CB 0.190 31.761 31.700 -0.216 0.000 0.778 53 S N -1.507 114.060 115.700 -0.223 0.000 2.575 53 S HA 0.089 4.565 4.470 0.011 0.000 0.215 53 S C 0.374 174.894 174.600 -0.132 0.000 0.966 53 S CA -0.014 58.109 58.200 -0.128 0.000 0.911 53 S CB -0.267 62.894 63.200 -0.065 0.000 0.780 53 S HN 0.311 nan 8.310 nan 0.000 0.514 54 E N 1.437 121.523 120.200 -0.190 0.000 2.460 54 E HA 0.198 4.555 4.350 0.011 0.000 0.249 54 E C 0.141 176.608 176.600 -0.223 0.000 0.962 54 E CA -0.227 56.071 56.400 -0.169 0.000 0.787 54 E CB 1.147 30.764 29.700 -0.139 0.000 1.341 54 E HN 0.268 nan 8.360 nan 0.000 0.407 55 T N -0.561 113.876 114.554 -0.195 0.000 3.067 55 T HA -0.045 4.312 4.350 0.011 0.000 0.261 55 T C 0.772 175.317 174.700 -0.258 0.000 1.110 55 T CA 0.172 62.136 62.100 -0.226 0.000 1.113 55 T CB 0.019 68.786 68.868 -0.168 0.000 0.917 55 T HN 0.119 nan 8.240 nan 0.000 0.499 56 N N 2.980 121.545 118.700 -0.225 0.000 2.462 56 N HA 0.282 5.029 4.740 0.011 0.000 0.242 56 N C -1.964 173.316 175.510 -0.383 0.000 1.010 56 N CA -2.513 50.382 53.050 -0.259 0.000 0.939 56 N CB 1.930 40.344 38.487 -0.120 0.000 1.127 56 N HN 0.094 nan 8.380 nan 0.000 0.509 57 P HA 0.022 nan 4.420 nan 0.000 0.241 57 P C 0.324 177.293 177.300 -0.551 0.000 1.191 57 P CA 0.587 63.292 63.100 -0.659 0.000 0.771 57 P CB -0.044 31.113 31.700 -0.904 0.000 0.929 58 F N -0.249 119.651 119.950 -0.085 0.000 2.797 58 F HA 0.270 4.803 4.527 0.010 0.000 0.302 58 F C 1.317 177.089 175.800 -0.047 0.000 1.130 58 F CA -0.239 57.724 58.000 -0.062 0.000 1.387 58 F CB -0.547 38.419 39.000 -0.056 0.000 1.107 58 F HN -0.038 nan 8.300 nan 0.000 0.577 59 Q N 1.138 120.954 119.800 0.025 0.000 2.322 59 Q HA 0.278 4.624 4.340 0.011 0.000 0.265 59 Q C -1.533 174.462 176.000 -0.009 0.000 0.985 59 Q CA -0.638 55.174 55.803 0.015 0.000 0.849 59 Q CB 1.394 30.124 28.738 -0.014 0.000 1.274 59 Q HN 0.023 nan 8.270 nan 0.000 0.449 60 D N 2.973 123.381 120.400 0.012 0.000 2.454 60 D HA 0.208 4.854 4.640 0.011 0.000 0.247 60 D C -0.238 176.072 176.300 0.017 0.000 1.129 60 D CA -0.363 53.645 54.000 0.013 0.000 0.877 60 D CB 0.856 41.674 40.800 0.030 0.000 1.082 60 D HN 0.598 nan 8.370 nan 0.000 0.537 61 N N 2.879 121.584 118.700 0.009 0.000 2.467 61 N HA -0.091 4.655 4.740 0.011 0.000 0.184 61 N C 0.976 176.498 175.510 0.020 0.000 1.106 61 N CA 0.111 53.167 53.050 0.011 0.000 0.892 61 N CB 0.363 38.850 38.487 0.001 0.000 0.969 61 N HN 0.499 nan 8.380 nan 0.000 0.454 62 N N 0.795 119.514 118.700 0.031 0.000 2.482 62 N HA -0.104 4.642 4.740 0.011 0.000 0.179 62 N C 0.717 176.260 175.510 0.054 0.000 1.039 62 N CA 1.474 54.548 53.050 0.040 0.000 0.884 62 N CB 0.480 38.994 38.487 0.045 0.000 1.113 62 N HN 0.121 nan 8.380 nan 0.000 0.440 63 S N -1.585 114.154 115.700 0.065 0.000 1.935 63 S HA -0.210 4.266 4.470 0.011 0.000 0.248 63 S C 1.211 175.867 174.600 0.095 0.000 1.122 63 S CA 0.864 59.102 58.200 0.064 0.000 1.319 63 S CB -2.388 60.839 63.200 0.046 0.000 1.625 63 S HN 0.588 nan 8.310 nan 0.000 0.569 64 H N 1.934 121.010 119.070 0.010 0.000 2.265 64 H HA -0.068 4.494 4.556 0.010 0.000 0.295 64 H C 2.341 177.698 175.328 0.047 0.000 1.084 64 H CA 2.745 58.801 56.048 0.015 0.000 1.261 64 H CB -0.998 28.765 29.762 0.002 0.000 1.360 64 H HN 0.683 nan 8.280 nan 0.000 0.487 65 G N -0.899 107.992 108.800 0.152 0.000 2.432 65 G HA2 -0.222 3.744 3.960 0.011 0.000 0.219 65 G HA3 -0.222 3.744 3.960 0.011 0.000 0.219 65 G C 1.780 176.694 174.900 0.023 0.000 1.135 65 G CA 1.181 46.331 45.100 0.083 0.000 0.767 65 G HN 0.425 nan 8.290 nan 0.000 0.550 66 T N -0.384 114.185 114.554 0.025 0.000 2.777 66 T HA -0.105 4.251 4.350 0.011 0.000 0.266 66 T C 2.004 176.668 174.700 -0.060 0.000 1.040 66 T CA 1.163 63.251 62.100 -0.020 0.000 1.141 66 T CB -0.348 68.513 68.868 -0.013 0.000 0.868 66 T HN 0.409 nan 8.240 nan 0.000 0.444 67 H N 0.668 119.665 119.070 -0.122 0.000 2.326 67 H HA -0.021 4.541 4.556 0.009 0.000 0.301 67 H C 2.282 177.517 175.328 -0.155 0.000 1.081 67 H CA 1.402 57.366 56.048 -0.140 0.000 1.334 67 H CB -0.291 29.391 29.762 -0.134 0.000 1.385 67 H HN 0.143 nan 8.280 nan 0.000 0.504 68 V N 1.383 121.275 119.914 -0.037 0.000 2.287 68 V HA -0.292 3.835 4.120 0.011 0.000 0.248 68 V C 3.047 179.078 176.094 -0.105 0.000 1.053 68 V CA 1.736 63.985 62.300 -0.086 0.000 1.027 68 V CB -1.209 30.557 31.823 -0.095 0.000 0.646 68 V HN 0.568 nan 8.190 nan 0.000 0.447 69 A N 0.438 123.209 122.820 -0.081 0.000 1.902 69 A HA -0.098 4.228 4.320 0.011 0.000 0.217 69 A C 2.440 179.949 177.584 -0.125 0.000 1.181 69 A CA 1.915 53.908 52.037 -0.073 0.000 0.623 69 A CB -1.281 17.691 19.000 -0.048 0.000 0.818 69 A HN 0.545 nan 8.150 nan 0.000 0.443 70 G N -1.070 107.617 108.800 -0.187 0.000 2.442 70 G HA2 -0.188 3.778 3.960 0.011 0.000 0.219 70 G HA3 -0.188 3.778 3.960 0.011 0.000 0.219 70 G C 1.533 176.299 174.900 -0.223 0.000 1.141 70 G CA 1.698 46.661 45.100 -0.228 0.000 0.763 70 G HN 0.449 nan 8.290 nan 0.000 0.554 71 T N 0.668 115.060 114.554 -0.270 0.000 2.857 71 T HA -0.063 4.294 4.350 0.011 0.000 0.266 71 T C 2.562 177.110 174.700 -0.253 0.000 1.048 71 T CA 1.026 62.931 62.100 -0.324 0.000 1.139 71 T CB -0.169 68.448 68.868 -0.418 0.000 0.874 71 T HN 0.080 nan 8.240 nan 0.000 0.455 72 V N 1.697 121.513 119.914 -0.162 0.000 2.332 72 V HA -0.123 4.003 4.120 0.011 0.000 0.248 72 V C 2.490 178.547 176.094 -0.062 0.000 1.055 72 V CA 1.458 63.707 62.300 -0.085 0.000 1.038 72 V CB -0.665 31.139 31.823 -0.033 0.000 0.651 72 V HN 0.446 nan 8.190 nan 0.000 0.450 73 L N -0.342 120.836 121.223 -0.076 0.000 2.131 73 L HA -0.019 4.328 4.340 0.011 0.000 0.210 73 L C 1.793 178.630 176.870 -0.057 0.000 1.092 73 L CA 0.728 55.532 54.840 -0.061 0.000 0.759 73 L CB -0.618 41.398 42.059 -0.072 0.000 0.903 73 L HN 0.409 nan 8.230 nan 0.000 0.435 85 A N 1.007 123.880 122.820 0.089 0.000 3.159 85 A HA 0.707 5.034 4.320 0.011 0.000 0.330 85 A C -1.792 175.778 177.584 -0.024 0.000 1.032 85 A CA -0.903 51.169 52.037 0.058 0.000 0.841 85 A CB 0.529 19.568 19.000 0.065 0.000 1.093 85 A HN 0.255 nan 8.150 nan 0.000 0.478 86 P HA -0.124 nan 4.420 nan 0.000 0.220 86 P C 1.027 178.280 177.300 -0.077 0.000 1.144 86 P CA 1.533 64.566 63.100 -0.112 0.000 0.800 86 P CB 0.243 31.830 31.700 -0.189 0.000 0.772 87 S N -1.509 114.154 115.700 -0.062 0.000 2.557 87 S HA 0.388 4.865 4.470 0.011 0.000 0.223 87 S C 0.975 175.569 174.600 -0.010 0.000 0.969 87 S CA -0.293 57.885 58.200 -0.038 0.000 0.927 87 S CB -0.260 62.920 63.200 -0.033 0.000 0.806 87 S HN 0.194 nan 8.310 nan 0.000 0.489 88 A N 1.540 124.360 122.820 -0.000 0.000 2.406 88 A HA 0.510 4.837 4.320 0.011 0.000 0.243 88 A C 0.360 177.954 177.584 0.017 0.000 1.082 88 A CA -0.154 51.900 52.037 0.028 0.000 0.786 88 A CB 0.239 19.262 19.000 0.039 0.000 1.029 88 A HN 0.238 nan 8.150 nan 0.000 0.495 89 S N 1.124 116.858 115.700 0.057 0.000 2.410 89 S HA 0.407 4.884 4.470 0.011 0.000 0.304 89 S C -0.412 174.177 174.600 -0.019 0.000 1.095 89 S CA -0.403 57.796 58.200 -0.001 0.000 1.089 89 S CB -0.027 63.254 63.200 0.135 0.000 0.968 89 S HN 0.466 nan 8.310 nan 0.000 0.480 90 L N 3.933 125.071 121.223 -0.141 0.000 2.350 90 L HA 0.428 4.775 4.340 0.011 0.000 0.275 90 L C -0.725 175.979 176.870 -0.277 0.000 1.099 90 L CA -0.216 54.586 54.840 -0.064 0.000 0.808 90 L CB 0.004 42.028 42.059 -0.058 0.000 1.149 90 L HN 0.550 nan 8.230 nan 0.000 0.442 91 Y N 1.779 122.172 120.300 0.155 0.000 2.328 91 Y HA 0.610 5.167 4.550 0.012 0.000 0.333 91 Y C 0.404 176.372 175.900 0.113 0.000 0.958 91 Y CA -0.954 57.270 58.100 0.206 0.000 1.167 91 Y CB 1.459 40.144 38.460 0.374 0.000 1.151 91 Y HN 0.642 nan 8.280 nan 0.000 0.470 92 A N 3.590 126.532 122.820 0.203 0.000 2.310 92 A HA 0.586 4.912 4.320 0.011 0.000 0.300 92 A C -0.749 176.756 177.584 -0.131 0.000 1.269 92 A CA -0.484 51.592 52.037 0.065 0.000 0.909 92 A CB -0.129 18.935 19.000 0.107 0.000 1.144 92 A HN 0.558 nan 8.150 nan 0.000 0.540 93 V N 4.713 124.564 119.914 -0.104 0.000 2.266 93 V HA 0.191 4.318 4.120 0.011 0.000 0.271 93 V C 0.427 176.486 176.094 -0.058 0.000 1.032 93 V CA -0.557 61.639 62.300 -0.173 0.000 0.806 93 V CB 0.854 32.638 31.823 -0.065 0.000 1.052 93 V HN 0.876 nan 8.190 nan 0.000 0.449 94 K N 3.775 124.087 120.400 -0.147 0.000 2.315 94 K HA 0.279 4.606 4.320 0.011 0.000 0.291 94 K C 0.577 177.192 176.600 0.025 0.000 1.074 94 K CA -0.048 56.189 56.287 -0.084 0.000 0.936 94 K CB 0.991 33.375 32.500 -0.193 0.000 1.049 94 K HN 0.613 nan 8.250 nan 0.000 0.471 95 V N 2.503 122.498 119.914 0.136 0.000 3.432 95 V HA 0.301 4.427 4.120 0.011 0.000 0.298 95 V C -0.199 176.119 176.094 0.374 0.000 1.464 95 V CA -0.445 62.026 62.300 0.286 0.000 1.046 95 V CB -0.187 31.811 31.823 0.291 0.000 0.887 95 V HN 0.462 nan 8.190 nan 0.000 0.441 96 L N 1.624 122.980 121.223 0.223 0.000 2.362 96 L HA 0.890 5.237 4.340 0.011 0.000 0.275 96 L C 0.753 177.711 176.870 0.147 0.000 0.998 96 L CA -0.445 54.519 54.840 0.207 0.000 0.820 96 L CB 1.616 43.735 42.059 0.099 0.000 1.270 96 L HN 0.205 nan 8.230 nan 0.000 0.415 97 G N 0.762 109.680 108.800 0.196 0.000 2.580 97 G HA2 0.409 4.375 3.960 0.011 0.000 0.278 97 G HA3 0.409 4.375 3.960 0.011 0.000 0.278 97 G C 0.992 175.929 174.900 0.062 0.000 1.212 97 G CA 0.133 45.300 45.100 0.111 0.000 0.939 97 G HN 0.814 nan 8.290 nan 0.000 0.513 98 A N 0.025 122.866 122.820 0.035 0.000 1.958 98 A HA -0.182 4.145 4.320 0.011 0.000 0.221 98 A C 1.826 179.423 177.584 0.022 0.000 1.178 98 A CA 2.393 54.444 52.037 0.022 0.000 0.642 98 A CB -0.742 18.265 19.000 0.013 0.000 0.816 98 A HN 0.762 nan 8.150 nan 0.000 0.453 99 D N -2.329 118.088 120.400 0.028 0.000 2.338 99 D HA 0.338 4.984 4.640 0.011 0.000 0.239 99 D C 1.103 177.403 176.300 0.000 0.000 1.095 99 D CA 0.783 54.792 54.000 0.015 0.000 0.888 99 D CB -0.558 40.255 40.800 0.021 0.000 0.899 99 D HN 0.667 nan 8.370 nan 0.000 0.525 100 G N -0.013 108.785 108.800 -0.003 0.000 2.175 100 G HA2 -0.332 3.635 3.960 0.011 0.000 0.265 100 G HA3 -0.332 3.635 3.960 0.011 0.000 0.265 100 G C 0.386 175.263 174.900 -0.039 0.000 0.979 100 G CA 0.647 45.716 45.100 -0.052 0.000 0.663 100 G HN 0.869 nan 8.290 nan 0.000 0.533 101 S N -0.751 114.959 115.700 0.017 0.000 2.578 101 S HA 0.901 5.377 4.470 0.011 0.000 0.301 101 S C 0.055 174.701 174.600 0.077 0.000 1.091 101 S CA 0.546 58.758 58.200 0.019 0.000 1.032 101 S CB 2.547 65.743 63.200 -0.006 0.000 1.064 101 S HN 1.849 nan 8.310 nan 0.000 0.508 102 G N 1.188 109.995 108.800 0.011 0.000 2.718 102 G HA2 0.467 4.433 3.960 0.011 0.000 0.295 102 G HA3 0.467 4.433 3.960 0.011 0.000 0.295 102 G C -1.585 173.109 174.900 -0.343 0.000 1.421 102 G CA -0.821 44.257 45.100 -0.036 0.000 0.902 102 G HN 0.770 nan 8.290 nan 0.000 0.501 103 Q N -0.088 119.082 119.800 -1.051 0.000 2.373 103 Q HA 0.121 4.468 4.340 0.011 0.000 0.255 103 Q C 0.308 176.159 176.000 -0.249 0.000 0.980 103 Q CA -0.506 54.782 55.803 -0.858 0.000 0.882 103 Q CB 1.089 28.947 28.738 -1.467 0.000 1.249 103 Q HN 0.587 nan 8.270 nan 0.000 0.438 104 Y N 0.834 120.964 120.300 -0.285 0.000 2.274 104 Y HA -0.233 4.323 4.550 0.010 0.000 0.290 104 Y C 2.613 178.453 175.900 -0.100 0.000 1.145 104 Y CA 1.461 59.480 58.100 -0.135 0.000 1.203 104 Y CB -0.565 37.838 38.460 -0.095 0.000 0.984 104 Y HN 0.718 nan 8.280 nan 0.000 0.533 105 S N -1.323 114.393 115.700 0.026 0.000 2.382 105 S HA -0.198 4.279 4.470 0.011 0.000 0.228 105 S C 1.827 176.549 174.600 0.203 0.000 1.027 105 S CA 1.131 59.379 58.200 0.080 0.000 0.991 105 S CB -0.893 62.363 63.200 0.093 0.000 0.823 105 S HN 0.420 nan 8.310 nan 0.000 0.469 106 W N 1.581 122.912 121.300 0.052 0.000 2.355 106 W HA 0.173 4.839 4.660 0.010 0.000 0.309 106 W C 2.193 178.700 176.519 -0.019 0.000 1.206 106 W CA -0.621 56.755 57.345 0.052 0.000 1.284 106 W CB -1.431 28.093 29.460 0.107 0.000 1.145 106 W HN 0.317 nan 8.180 nan 0.000 0.502 107 I N 0.023 120.723 120.570 0.216 0.000 2.208 107 I HA -0.317 3.860 4.170 0.011 0.000 0.245 107 I C 2.386 178.503 176.117 -0.000 0.000 1.097 107 I CA 1.456 62.808 61.300 0.087 0.000 1.363 107 I CB -0.699 37.308 38.000 0.013 0.000 1.051 107 I HN -0.176 nan 8.210 nan 0.000 0.413 108 I N 0.545 121.104 120.570 -0.018 0.000 2.226 108 I HA -0.311 3.866 4.170 0.011 0.000 0.245 108 I C 2.136 178.182 176.117 -0.119 0.000 1.100 108 I CA 1.252 62.521 61.300 -0.050 0.000 1.374 108 I CB -0.542 37.443 38.000 -0.025 0.000 1.057 108 I HN 0.320 nan 8.210 nan 0.000 0.413 109 N N 1.127 119.710 118.700 -0.196 0.000 2.166 109 N HA -0.130 4.617 4.740 0.011 0.000 0.186 109 N C 1.872 176.889 175.510 -0.822 0.000 1.019 109 N CA 1.659 54.394 53.050 -0.524 0.000 0.856 109 N CB -0.756 37.285 38.487 -0.743 0.000 0.993 109 N HN 0.432 nan 8.380 nan 0.000 0.426 110 G N 0.853 109.326 108.800 -0.546 0.000 2.403 110 G HA2 -0.104 3.862 3.960 0.011 0.000 0.216 110 G HA3 -0.104 3.862 3.960 0.011 0.000 0.216 110 G C 1.672 176.593 174.900 0.035 0.000 1.154 110 G CA 0.191 45.163 45.100 -0.214 0.000 0.784 110 G HN 0.245 nan 8.290 nan 0.000 0.538 111 I N 0.659 121.225 120.570 -0.006 0.000 2.226 111 I HA -0.124 4.053 4.170 0.011 0.000 0.245 111 I C 2.684 178.826 176.117 0.043 0.000 1.100 111 I CA 0.967 62.293 61.300 0.043 0.000 1.374 111 I CB -0.049 37.958 38.000 0.012 0.000 1.057 111 I HN 0.081 nan 8.210 nan 0.000 0.413 112 E N -0.149 120.040 120.200 -0.017 0.000 2.077 112 E HA -0.275 4.082 4.350 0.011 0.000 0.193 112 E C 1.835 178.460 176.600 0.041 0.000 0.989 112 E CA 1.337 57.730 56.400 -0.012 0.000 0.800 112 E CB -0.414 29.257 29.700 -0.047 0.000 0.746 112 E HN 0.634 nan 8.360 nan 0.000 0.452 113 W N 1.749 122.990 121.300 -0.098 0.000 2.342 113 W HA -0.209 4.458 4.660 0.012 0.000 0.297 113 W C 2.355 178.885 176.519 0.017 0.000 1.213 113 W CA 2.438 59.795 57.345 0.021 0.000 1.251 113 W CB -0.191 29.389 29.460 0.199 0.000 1.136 113 W HN 0.054 nan 8.180 nan 0.000 0.526 114 A N 0.115 123.102 122.820 0.278 0.000 1.930 114 A HA -0.138 4.189 4.320 0.011 0.000 0.217 114 A C 1.937 179.452 177.584 -0.114 0.000 1.175 114 A CA 1.784 53.891 52.037 0.117 0.000 0.627 114 A CB -0.876 18.277 19.000 0.255 0.000 0.815 114 A HN 0.393 nan 8.150 nan 0.000 0.443 115 I N -0.154 120.375 120.570 -0.069 0.000 2.163 115 I HA -0.257 3.919 4.170 0.011 0.000 0.240 115 I C 2.940 178.961 176.117 -0.160 0.000 1.081 115 I CA 1.138 62.383 61.300 -0.092 0.000 1.353 115 I CB -0.328 37.638 38.000 -0.056 0.000 1.054 115 I HN 0.319 nan 8.210 nan 0.000 0.407 116 A N 0.286 122.990 122.820 -0.193 0.000 2.024 116 A HA -0.175 4.152 4.320 0.011 0.000 0.220 116 A C 1.854 179.232 177.584 -0.343 0.000 1.164 116 A CA 1.673 53.572 52.037 -0.230 0.000 0.643 116 A CB -0.547 18.328 19.000 -0.208 0.000 0.806 116 A HN 0.469 nan 8.150 nan 0.000 0.451 117 N N -0.055 118.319 118.700 -0.543 0.000 2.235 117 N HA 0.021 4.767 4.740 0.011 0.000 0.209 117 N C -0.719 174.521 175.510 -0.450 0.000 1.122 117 N CA 0.279 52.938 53.050 -0.651 0.000 0.845 117 N CB -0.166 37.501 38.487 -1.367 0.000 1.004 117 N HN 0.573 nan 8.380 nan 0.000 0.499 118 N N 0.458 118.977 118.700 -0.301 0.000 2.725 118 N HA -0.160 4.587 4.740 0.011 0.000 0.251 118 N C -0.540 174.859 175.510 -0.186 0.000 1.031 118 N CA 0.353 53.286 53.050 -0.194 0.000 0.720 118 N CB -0.594 37.806 38.487 -0.145 0.000 0.930 118 N HN 0.178 nan 8.380 nan 0.000 0.543 119 M N 0.397 119.884 119.600 -0.189 0.000 2.243 119 M HA 0.048 4.535 4.480 0.011 0.000 0.341 119 M C 1.317 177.599 176.300 -0.030 0.000 1.130 119 M CA 0.482 55.715 55.300 -0.111 0.000 1.162 119 M CB 0.428 33.010 32.600 -0.030 0.000 1.497 119 M HN 0.122 nan 8.290 nan 0.000 0.456 120 D N 1.050 121.458 120.400 0.013 0.000 2.213 120 D HA 0.093 4.739 4.640 0.011 0.000 0.205 120 D C 0.104 176.439 176.300 0.058 0.000 0.961 120 D CA 0.979 55.002 54.000 0.039 0.000 0.853 120 D CB 0.654 41.489 40.800 0.057 0.000 0.967 120 D HN 0.282 nan 8.370 nan 0.000 0.496 121 V N 0.910 120.869 119.914 0.075 0.000 2.971 121 V HA 0.405 4.532 4.120 0.011 0.000 0.309 121 V C -0.538 175.616 176.094 0.100 0.000 1.130 121 V CA -0.793 61.558 62.300 0.085 0.000 0.964 121 V CB 3.099 34.978 31.823 0.093 0.000 1.029 121 V HN -0.155 nan 8.190 nan 0.000 0.427 122 I N 2.814 123.440 120.570 0.094 0.000 2.436 122 I HA 0.441 4.618 4.170 0.011 0.000 0.289 122 I C -0.565 175.610 176.117 0.097 0.000 1.010 122 I CA -0.376 60.988 61.300 0.107 0.000 1.098 122 I CB 1.949 40.007 38.000 0.097 0.000 1.266 122 I HN 0.705 nan 8.210 nan 0.000 0.434 123 N N 6.884 125.647 118.700 0.104 0.000 2.417 123 N HA 0.527 5.274 4.740 0.011 0.000 0.274 123 N C -1.192 174.375 175.510 0.094 0.000 0.987 123 N CA -0.414 52.690 53.050 0.091 0.000 0.912 123 N CB 1.142 39.677 38.487 0.081 0.000 1.177 123 N HN 0.505 nan 8.380 nan 0.000 0.490 124 M N 2.506 122.158 119.600 0.087 0.000 2.065 124 M HA 0.220 4.706 4.480 0.011 0.000 0.308 124 M C -0.511 175.845 176.300 0.094 0.000 0.939 124 M CA -0.366 54.986 55.300 0.088 0.000 0.890 124 M CB 1.101 33.742 32.600 0.069 0.000 1.383 124 M HN 0.439 nan 8.290 nan 0.000 0.381 125 S N 4.331 120.108 115.700 0.128 0.000 3.983 125 S HA 0.414 4.890 4.470 0.011 0.000 0.194 125 S C -0.491 174.229 174.600 0.201 0.000 1.464 125 S CA -0.435 57.866 58.200 0.169 0.000 1.021 125 S CB -0.944 62.367 63.200 0.184 0.000 1.424 125 S HN 0.547 nan 8.310 nan 0.000 0.473 126 L N -2.267 119.019 121.223 0.105 0.000 2.720 126 L HA 1.083 5.430 4.340 0.011 0.000 0.261 126 L C -0.398 176.493 176.870 0.035 0.000 1.046 126 L CA -0.849 54.025 54.840 0.057 0.000 0.886 126 L CB 0.921 43.009 42.059 0.048 0.000 1.493 126 L HN 0.139 nan 8.230 nan 0.000 0.407 127 G N -1.853 106.965 108.800 0.030 0.000 2.411 127 G HA2 0.678 4.644 3.960 0.011 0.000 0.295 127 G HA3 0.678 4.644 3.960 0.011 0.000 0.295 127 G C -1.480 173.479 174.900 0.098 0.000 1.542 127 G CA -0.050 45.075 45.100 0.042 0.000 0.814 127 G HN 1.135 nan 8.290 nan 0.000 0.557 128 G N -0.610 108.297 108.800 0.177 0.000 2.672 128 G HA2 0.776 4.743 3.960 0.011 0.000 0.292 128 G HA3 0.776 4.743 3.960 0.011 0.000 0.292 128 G C -1.852 173.217 174.900 0.282 0.000 1.375 128 G CA -1.006 44.245 45.100 0.252 0.000 0.890 128 G HN 0.444 nan 8.290 nan 0.000 0.476 129 P HA 0.065 nan 4.420 nan 0.000 0.231 129 P C 0.687 178.164 177.300 0.294 0.000 1.168 129 P CA 0.390 63.618 63.100 0.212 0.000 0.779 129 P CB 0.369 32.129 31.700 0.100 0.000 0.844 130 S N -0.928 114.879 115.700 0.178 0.000 2.549 130 S HA 0.702 5.178 4.470 0.011 0.000 0.297 130 S C 0.502 174.892 174.600 -0.350 0.000 1.115 130 S CA -0.687 57.487 58.200 -0.043 0.000 1.059 130 S CB 1.744 64.880 63.200 -0.107 0.000 1.046 130 S HN 0.124 nan 8.310 nan 0.000 0.506 131 G N 0.200 108.498 108.800 -0.837 0.000 2.528 131 G HA2 0.537 4.504 3.960 0.011 0.000 0.289 131 G HA3 0.537 4.504 3.960 0.011 0.000 0.289 131 G C -0.623 174.167 174.900 -0.183 0.000 1.192 131 G CA -0.622 43.851 45.100 -1.046 0.000 0.921 131 G HN 1.086 nan 8.290 nan 0.000 0.512 132 S N -1.088 114.634 115.700 0.037 0.000 2.575 132 S HA 0.540 5.017 4.470 0.011 0.000 0.278 132 S C 0.914 175.525 174.600 0.017 0.000 1.139 132 S CA 0.320 58.572 58.200 0.086 0.000 0.954 132 S CB 1.593 64.947 63.200 0.258 0.000 1.054 132 S HN 1.311 nan 8.310 nan 0.000 0.483 133 A N 3.900 126.710 122.820 -0.017 0.000 1.969 133 A HA 0.279 4.605 4.320 0.011 0.000 0.218 133 A C 2.186 179.715 177.584 -0.092 0.000 1.169 133 A CA 1.680 53.677 52.037 -0.067 0.000 0.635 133 A CB -1.112 17.861 19.000 -0.044 0.000 0.810 133 A HN 1.390 nan 8.150 nan 0.000 0.445 134 A N -0.630 122.163 122.820 -0.045 0.000 1.968 134 A HA 0.083 4.409 4.320 0.011 0.000 0.217 134 A C 2.070 179.615 177.584 -0.064 0.000 1.169 134 A CA 1.523 53.534 52.037 -0.043 0.000 0.638 134 A CB -0.446 18.551 19.000 -0.005 0.000 0.812 134 A HN 0.606 nan 8.150 nan 0.000 0.446 135 L N -0.067 121.122 121.223 -0.056 0.000 2.044 135 L HA -0.015 4.331 4.340 0.011 0.000 0.205 135 L C 2.241 179.003 176.870 -0.179 0.000 1.075 135 L CA 2.502 57.296 54.840 -0.076 0.000 0.747 135 L CB -0.542 41.489 42.059 -0.047 0.000 0.903 135 L HN 0.412 nan 8.230 nan 0.000 0.435 136 K N -0.492 119.667 120.400 -0.400 0.000 2.063 136 K HA -0.188 4.138 4.320 0.011 0.000 0.208 136 K C 1.975 178.340 176.600 -0.391 0.000 1.048 136 K CA 1.456 57.236 56.287 -0.845 0.000 0.928 136 K CB -0.263 31.656 32.500 -0.968 0.000 0.713 136 K HN 0.454 nan 8.250 nan 0.000 0.442 137 A N 0.849 123.528 122.820 -0.235 0.000 1.933 137 A HA -0.096 4.230 4.320 0.011 0.000 0.218 137 A C 2.303 179.822 177.584 -0.108 0.000 1.175 137 A CA 1.820 53.770 52.037 -0.145 0.000 0.628 137 A CB -0.773 18.168 19.000 -0.098 0.000 0.814 137 A HN 0.494 nan 8.150 nan 0.000 0.444 138 A N 0.020 122.782 122.820 -0.096 0.000 1.873 138 A HA -0.009 4.317 4.320 0.011 0.000 0.215 138 A C 2.343 179.898 177.584 -0.049 0.000 1.186 138 A CA 2.291 54.291 52.037 -0.062 0.000 0.616 138 A CB -1.311 17.658 19.000 -0.052 0.000 0.823 138 A HN 1.115 nan 8.150 nan 0.000 0.442 139 V N -1.596 118.285 119.914 -0.055 0.000 2.407 139 V HA -0.209 3.917 4.120 0.011 0.000 0.248 139 V C 1.767 177.844 176.094 -0.028 0.000 1.055 139 V CA 2.415 64.706 62.300 -0.015 0.000 1.049 139 V CB -1.050 30.800 31.823 0.044 0.000 0.662 139 V HN 0.377 nan 8.190 nan 0.000 0.455 140 D N 0.725 121.082 120.400 -0.072 0.000 2.144 140 D HA -0.139 4.507 4.640 0.011 0.000 0.200 140 D C 2.134 178.411 176.300 -0.039 0.000 0.978 140 D CA 1.998 55.962 54.000 -0.058 0.000 0.833 140 D CB -0.237 40.509 40.800 -0.090 0.000 0.961 140 D HN 0.648 nan 8.370 nan 0.000 0.470 141 K N 0.763 121.136 120.400 -0.044 0.000 2.057 141 K HA -0.040 4.287 4.320 0.011 0.000 0.206 141 K C 2.020 178.606 176.600 -0.024 0.000 1.050 141 K CA 1.135 57.402 56.287 -0.034 0.000 0.935 141 K CB -0.020 32.458 32.500 -0.037 0.000 0.715 141 K HN -0.004 nan 8.250 nan 0.000 0.439 142 A N 1.024 123.833 122.820 -0.018 0.000 1.883 142 A HA -0.135 4.191 4.320 0.011 0.000 0.217 142 A C 2.268 179.852 177.584 -0.001 0.000 1.186 142 A CA 1.865 53.898 52.037 -0.007 0.000 0.624 142 A CB -0.806 18.198 19.000 0.007 0.000 0.822 142 A HN 0.187 nan 8.150 nan 0.000 0.444 143 V N -0.261 119.654 119.914 0.003 0.000 2.343 143 V HA -0.240 3.886 4.120 0.011 0.000 0.247 143 V C 3.051 179.144 176.094 -0.001 0.000 1.051 143 V CA 1.945 64.250 62.300 0.007 0.000 1.036 143 V CB -1.186 30.644 31.823 0.011 0.000 0.654 143 V HN 0.631 nan 8.190 nan 0.000 0.451 144 A N -0.353 122.462 122.820 -0.009 0.000 1.972 144 A HA -0.186 4.140 4.320 0.011 0.000 0.219 144 A C 2.356 179.934 177.584 -0.011 0.000 1.169 144 A CA 2.075 54.105 52.037 -0.011 0.000 0.635 144 A CB -0.549 18.441 19.000 -0.017 0.000 0.810 144 A HN 0.538 nan 8.150 nan 0.000 0.446 145 S N -1.554 114.138 115.700 -0.013 0.000 2.515 145 S HA 0.310 4.787 4.470 0.011 0.000 0.231 145 S C 1.362 175.957 174.600 -0.009 0.000 0.987 145 S CA 0.892 59.083 58.200 -0.015 0.000 0.936 145 S CB -0.057 63.128 63.200 -0.024 0.000 0.766 145 S HN 1.694 nan 8.310 nan 0.000 0.528 146 G N 0.868 109.668 108.800 0.000 0.000 2.131 146 G HA2 -0.203 3.763 3.960 0.011 0.000 0.201 146 G HA3 -0.203 3.763 3.960 0.011 0.000 0.201 146 G C -0.061 174.851 174.900 0.020 0.000 1.000 146 G CA -0.166 44.941 45.100 0.011 0.000 0.680 146 G HN 0.378 nan 8.290 nan 0.000 0.514 147 V N 0.474 120.398 119.914 0.017 0.000 2.567 147 V HA 0.564 4.690 4.120 0.011 0.000 0.289 147 V C 1.030 177.149 176.094 0.041 0.000 1.049 147 V CA -0.817 61.499 62.300 0.028 0.000 0.969 147 V CB 1.927 33.763 31.823 0.021 0.000 0.995 147 V HN 0.222 nan 8.190 nan 0.000 0.471 148 V N 5.093 125.040 119.914 0.054 0.000 2.408 148 V HA 0.238 4.364 4.120 0.011 0.000 0.267 148 V C 0.045 176.176 176.094 0.062 0.000 1.047 148 V CA -0.203 62.134 62.300 0.061 0.000 0.937 148 V CB 1.337 33.205 31.823 0.075 0.000 0.999 148 V HN 0.616 nan 8.190 nan 0.000 0.472 149 V N 6.502 126.450 119.914 0.058 0.000 2.398 149 V HA 0.529 4.656 4.120 0.011 0.000 0.286 149 V C -0.120 176.012 176.094 0.063 0.000 1.026 149 V CA -0.421 61.916 62.300 0.062 0.000 0.868 149 V CB 1.739 33.597 31.823 0.059 0.000 0.982 149 V HN 0.611 nan 8.190 nan 0.000 0.443 150 V N 3.394 123.349 119.914 0.068 0.000 2.735 150 V HA 0.968 5.095 4.120 0.011 0.000 0.310 150 V C 0.033 176.165 176.094 0.064 0.000 1.061 150 V CA -0.497 61.842 62.300 0.064 0.000 0.913 150 V CB 1.785 33.651 31.823 0.071 0.000 1.005 150 V HN 1.043 nan 8.190 nan 0.000 0.428 151 A N 2.518 125.370 122.820 0.053 0.000 2.539 151 A HA 0.948 5.275 4.320 0.011 0.000 0.296 151 A C -0.170 177.440 177.584 0.044 0.000 1.073 151 A CA -0.274 51.793 52.037 0.050 0.000 0.700 151 A CB 1.596 20.617 19.000 0.036 0.000 1.296 151 A HN 1.665 nan 8.150 nan 0.000 0.405 152 A N 0.386 123.239 122.820 0.055 0.000 2.498 152 A HA 0.491 4.817 4.320 0.011 0.000 0.239 152 A C 1.364 178.960 177.584 0.020 0.000 1.068 152 A CA 0.485 52.557 52.037 0.058 0.000 0.766 152 A CB -0.097 18.950 19.000 0.078 0.000 1.003 152 A HN 2.187 nan 8.150 nan 0.000 0.497 153 A N 1.983 124.812 122.820 0.015 0.000 2.014 153 A HA 0.468 4.794 4.320 0.011 0.000 0.218 153 A C 1.426 178.988 177.584 -0.037 0.000 1.163 153 A CA 1.568 53.584 52.037 -0.035 0.000 0.652 153 A CB -0.760 18.210 19.000 -0.050 0.000 0.808 153 A HN 2.815 nan 8.150 nan 0.000 0.449 154 G N -1.695 107.117 108.800 0.021 0.000 2.406 154 G HA2 0.112 4.079 3.960 0.011 0.000 0.680 154 G HA3 0.112 4.079 3.960 0.011 0.000 0.680 154 G C -1.013 173.945 174.900 0.098 0.000 1.338 154 G CA -0.315 44.802 45.100 0.028 0.000 0.941 154 G HN 0.168 nan 8.290 nan 0.000 0.633 155 N N 0.454 119.210 118.700 0.095 0.000 2.541 155 N HA 0.235 4.981 4.740 0.011 0.000 0.297 155 N C 0.769 176.367 175.510 0.146 0.000 1.503 155 N CA -0.298 52.870 53.050 0.196 0.000 0.919 155 N CB 1.044 39.536 38.487 0.009 0.000 1.305 155 N HN 0.556 nan 8.380 nan 0.000 0.501 156 E N -0.044 120.212 120.200 0.092 0.000 2.479 156 E HA 0.156 4.512 4.350 0.011 0.000 0.193 156 E C 1.261 177.899 176.600 0.063 0.000 1.049 156 E CA -0.091 56.344 56.400 0.058 0.000 0.870 156 E CB 0.231 29.943 29.700 0.019 0.000 0.944 156 E HN 0.445 nan 8.360 nan 0.000 0.492 157 G N 1.853 110.703 108.800 0.084 0.000 2.552 157 G HA2 -0.320 3.647 3.960 0.011 0.000 0.265 157 G HA3 -0.320 3.647 3.960 0.011 0.000 0.265 157 G C 0.300 175.229 174.900 0.047 0.000 1.234 157 G CA 0.467 45.607 45.100 0.067 0.000 0.944 157 G HN 0.383 nan 8.290 nan 0.000 0.568 158 T N -3.781 110.818 114.554 0.076 0.000 2.926 158 T HA 0.739 5.095 4.350 0.011 0.000 0.289 158 T C 0.037 174.791 174.700 0.089 0.000 1.054 158 T CA 0.540 62.703 62.100 0.106 0.000 1.015 158 T CB 2.160 71.144 68.868 0.194 0.000 1.167 158 T HN 2.023 nan 8.240 nan 0.000 0.526 159 S N 0.393 116.155 115.700 0.104 0.000 2.605 159 S HA 0.557 5.033 4.470 0.011 0.000 0.142 159 S C 0.686 175.336 174.600 0.083 0.000 1.452 159 S CA 0.448 58.694 58.200 0.077 0.000 1.240 159 S CB -0.878 62.356 63.200 0.057 0.000 1.538 159 S HN 1.972 nan 8.310 nan 0.000 0.394 160 G N 2.716 111.566 108.800 0.082 0.000 2.531 160 G HA2 -0.326 3.641 3.960 0.011 0.000 0.274 160 G HA3 -0.326 3.641 3.960 0.011 0.000 0.274 160 G C 0.948 175.871 174.900 0.038 0.000 1.159 160 G CA 0.726 45.854 45.100 0.046 0.000 0.969 160 G HN 1.738 nan 8.290 nan 0.000 0.554 161 S N -0.440 115.257 115.700 -0.005 0.000 2.556 161 S HA 0.530 5.007 4.470 0.011 0.000 0.216 161 S C 1.027 175.697 174.600 0.117 0.000 0.970 161 S CA 1.179 59.339 58.200 -0.067 0.000 0.912 161 S CB 0.260 63.394 63.200 -0.110 0.000 0.790 161 S HN 1.092 nan 8.310 nan 0.000 0.504 162 S N 2.607 118.385 115.700 0.130 0.000 2.564 162 S HA 0.372 4.849 4.470 0.011 0.000 0.278 162 S C 0.215 174.892 174.600 0.128 0.000 1.333 162 S CA -0.345 57.923 58.200 0.114 0.000 1.048 162 S CB 1.055 64.293 63.200 0.065 0.000 0.900 162 S HN 0.596 nan 8.310 nan 0.000 0.505 163 S N 1.879 117.607 115.700 0.047 0.000 2.549 163 S HA 0.175 4.651 4.470 0.011 0.000 0.283 163 S C 1.022 175.562 174.600 -0.099 0.000 1.320 163 S CA -0.091 58.061 58.200 -0.079 0.000 1.058 163 S CB 0.310 63.445 63.200 -0.108 0.000 0.882 163 S HN 0.851 nan 8.310 nan 0.000 0.498 164 T N 1.564 116.021 114.554 -0.160 0.000 3.182 164 T HA 0.283 4.640 4.350 0.011 0.000 0.277 164 T C 0.069 174.679 174.700 -0.150 0.000 1.013 164 T CA -0.393 61.640 62.100 -0.113 0.000 0.900 164 T CB -0.274 68.555 68.868 -0.066 0.000 1.098 164 T HN 0.349 nan 8.240 nan 0.000 0.543 165 V N 2.214 121.998 119.914 -0.217 0.000 2.572 165 V HA 0.567 4.694 4.120 0.011 0.000 0.291 165 V C 1.349 177.257 176.094 -0.310 0.000 1.039 165 V CA -0.182 61.972 62.300 -0.243 0.000 1.055 165 V CB 0.648 32.306 31.823 -0.275 0.000 0.969 165 V HN 0.632 nan 8.190 nan 0.000 0.482 166 G N 3.121 111.768 108.800 -0.255 0.000 2.535 166 G HA2 0.506 4.472 3.960 0.011 0.000 0.303 166 G HA3 0.506 4.472 3.960 0.011 0.000 0.303 166 G C -1.317 173.333 174.900 -0.416 0.000 1.237 166 G CA -0.452 44.498 45.100 -0.249 0.000 0.986 166 G HN 0.517 nan 8.290 nan 0.000 0.494 167 Y N -0.228 119.983 120.300 -0.149 0.000 2.361 167 Y HA 0.353 4.909 4.550 0.011 0.000 0.332 167 Y C -1.144 174.650 175.900 -0.176 0.000 1.101 167 Y CA -1.992 55.947 58.100 -0.269 0.000 1.137 167 Y CB 2.504 40.823 38.460 -0.235 0.000 1.207 167 Y HN 0.321 nan 8.280 nan 0.000 0.463 168 P HA 0.018 nan 4.420 nan 0.000 0.245 168 P C 1.314 178.546 177.300 -0.114 0.000 1.206 168 P CA 0.828 63.939 63.100 0.018 0.000 0.781 168 P CB 0.204 32.016 31.700 0.187 0.000 0.994 169 G N 1.264 109.984 108.800 -0.133 0.000 2.485 169 G HA2 -0.283 3.683 3.960 0.011 0.000 0.221 169 G HA3 -0.283 3.683 3.960 0.011 0.000 0.221 169 G C 1.647 176.408 174.900 -0.231 0.000 1.115 169 G CA 0.579 45.602 45.100 -0.129 0.000 0.751 169 G HN 0.305 nan 8.290 nan 0.000 0.567 170 K N -0.785 119.325 120.400 -0.484 0.000 2.365 170 K HA 0.011 4.337 4.320 0.011 0.000 0.199 170 K C -0.126 176.278 176.600 -0.325 0.000 1.045 170 K CA -0.101 55.850 56.287 -0.559 0.000 0.962 170 K CB -0.090 31.755 32.500 -1.091 0.000 0.759 170 K HN 0.344 nan 8.250 nan 0.000 0.469 171 Y N 0.772 121.061 120.300 -0.018 0.000 2.359 171 Y HA 0.091 4.648 4.550 0.011 0.000 0.330 171 Y C -1.586 174.316 175.900 0.003 0.000 1.143 171 Y CA -2.810 55.309 58.100 0.030 0.000 1.318 171 Y CB 0.395 38.892 38.460 0.062 0.000 1.234 171 Y HN 0.027 nan 8.280 nan 0.000 0.522 172 P HA -0.171 nan 4.420 nan 0.000 0.219 172 P C 1.279 178.629 177.300 0.083 0.000 1.146 172 P CA 1.955 65.110 63.100 0.092 0.000 0.808 172 P CB 0.086 31.830 31.700 0.073 0.000 0.779 173 S N -2.004 113.758 115.700 0.103 0.000 2.547 173 S HA 0.012 4.488 4.470 0.011 0.000 0.235 173 S C 0.832 175.475 174.600 0.071 0.000 0.980 173 S CA 0.168 58.408 58.200 0.066 0.000 0.941 173 S CB -1.055 62.170 63.200 0.041 0.000 0.763 173 S HN -0.104 nan 8.310 nan 0.000 0.532 174 V N 1.848 121.819 119.914 0.095 0.000 2.612 174 V HA 0.428 4.554 4.120 0.011 0.000 0.301 174 V C 0.011 176.133 176.094 0.047 0.000 1.046 174 V CA -0.944 61.402 62.300 0.077 0.000 0.946 174 V CB 1.486 33.369 31.823 0.100 0.000 1.003 174 V HN 0.364 nan 8.190 nan 0.000 0.459 175 I N 3.806 124.402 120.570 0.043 0.000 2.291 175 I HA 0.464 4.640 4.170 0.011 0.000 0.292 175 I C 0.583 176.715 176.117 0.024 0.000 1.064 175 I CA 0.015 61.335 61.300 0.033 0.000 1.269 175 I CB 1.039 39.064 38.000 0.042 0.000 1.418 175 I HN 0.701 nan 8.210 nan 0.000 0.485 176 A N 7.113 129.934 122.820 0.002 0.000 2.276 176 A HA 0.661 4.987 4.320 0.011 0.000 0.300 176 A C -0.360 177.221 177.584 -0.006 0.000 1.235 176 A CA -0.403 51.624 52.037 -0.016 0.000 0.867 176 A CB 0.583 19.547 19.000 -0.059 0.000 1.137 176 A HN 0.462 nan 8.150 nan 0.000 0.527 177 V N 3.104 123.026 119.914 0.013 0.000 2.384 177 V HA 0.618 4.744 4.120 0.011 0.000 0.287 177 V C 1.010 177.121 176.094 0.028 0.000 1.020 177 V CA -0.124 62.193 62.300 0.028 0.000 0.850 177 V CB 1.271 33.128 31.823 0.057 0.000 0.987 177 V HN 1.088 nan 8.190 nan 0.000 0.436 178 G N 2.858 111.663 108.800 0.009 0.000 2.557 178 G HA2 0.714 4.680 3.960 0.011 0.000 0.292 178 G HA3 0.714 4.680 3.960 0.011 0.000 0.292 178 G C -0.465 174.448 174.900 0.022 0.000 1.237 178 G CA -0.129 44.967 45.100 -0.006 0.000 0.978 178 G HN 1.107 nan 8.290 nan 0.000 0.498 179 A N -0.946 121.875 122.820 0.001 0.000 2.365 179 A HA 0.770 5.096 4.320 0.011 0.000 0.318 179 A C -0.117 177.440 177.584 -0.046 0.000 1.091 179 A CA -0.374 51.679 52.037 0.027 0.000 0.763 179 A CB 1.618 20.702 19.000 0.141 0.000 1.248 179 A HN 1.834 nan 8.150 nan 0.000 0.442 180 V N -0.386 119.540 119.914 0.020 0.000 3.103 180 V HA 0.851 4.977 4.120 0.011 0.000 0.318 180 V C -0.397 175.758 176.094 0.102 0.000 1.114 180 V CA -0.704 61.626 62.300 0.050 0.000 1.020 180 V CB 1.685 33.574 31.823 0.109 0.000 1.085 180 V HN 0.957 nan 8.190 nan 0.000 0.446 181 D N 0.426 120.888 120.400 0.103 0.000 2.539 181 D HA 0.311 4.958 4.640 0.011 0.000 0.276 181 D C 1.309 177.690 176.300 0.135 0.000 1.206 181 D CA 0.104 54.188 54.000 0.141 0.000 1.081 181 D CB 0.559 41.388 40.800 0.047 0.000 1.142 181 D HN 0.742 nan 8.370 nan 0.000 0.595 182 S N -1.401 114.250 115.700 -0.082 0.000 2.507 182 S HA -0.094 4.383 4.470 0.011 0.000 0.235 182 S C 1.224 175.791 174.600 -0.055 0.000 0.988 182 S CA 0.560 58.652 58.200 -0.180 0.000 0.944 182 S CB -0.597 62.230 63.200 -0.621 0.000 0.762 182 S HN 0.358 nan 8.310 nan 0.000 0.526 183 S N 1.883 117.563 115.700 -0.033 0.000 2.577 183 S HA 0.268 4.744 4.470 0.011 0.000 0.219 183 S C 0.132 174.737 174.600 0.008 0.000 0.962 183 S CA -0.287 57.903 58.200 -0.018 0.000 0.921 183 S CB -0.219 62.966 63.200 -0.025 0.000 0.789 183 S HN 0.522 nan 8.310 nan 0.000 0.497 184 N N 1.023 119.747 118.700 0.040 0.000 2.850 184 N HA -0.137 4.610 4.740 0.011 0.000 0.249 184 N C -0.308 175.264 175.510 0.103 0.000 1.060 184 N CA 0.715 53.800 53.050 0.059 0.000 0.825 184 N CB -1.000 37.494 38.487 0.012 0.000 1.132 184 N HN 0.425 nan 8.380 nan 0.000 0.564 185 Q N 1.211 121.067 119.800 0.094 0.000 2.243 185 Q HA 0.316 4.662 4.340 0.011 0.000 0.252 185 Q C 0.293 176.370 176.000 0.129 0.000 0.909 185 Q CA -0.437 55.444 55.803 0.130 0.000 0.922 185 Q CB 0.838 29.603 28.738 0.046 0.000 1.215 185 Q HN 0.306 nan 8.270 nan 0.000 0.427 186 R N 2.122 122.717 120.500 0.158 0.000 2.623 186 R HA 0.351 4.698 4.340 0.011 0.000 0.271 186 R C -0.800 175.373 176.300 -0.211 0.000 1.043 186 R CA 0.201 56.197 56.100 -0.173 0.000 1.083 186 R CB 0.338 30.287 30.300 -0.585 0.000 0.974 186 R HN 0.673 nan 8.270 nan 0.000 0.436 187 A N 3.091 125.702 122.820 -0.348 0.000 2.401 187 A HA 0.129 4.456 4.320 0.011 0.000 0.259 187 A C 1.375 178.609 177.584 -0.583 0.000 1.103 187 A CA 0.125 51.833 52.037 -0.548 0.000 0.789 187 A CB 0.666 18.997 19.000 -1.114 0.000 1.035 187 A HN 1.042 nan 8.150 nan 0.000 0.491 188 S N 1.993 117.476 115.700 -0.362 0.000 2.402 188 S HA -0.262 4.214 4.470 0.011 0.000 0.233 188 S C 1.339 175.839 174.600 -0.166 0.000 1.030 188 S CA 2.097 60.181 58.200 -0.193 0.000 1.003 188 S CB -0.864 62.306 63.200 -0.050 0.000 0.813 188 S HN 1.276 nan 8.310 nan 0.000 0.477 189 F N 1.800 121.753 119.950 0.005 0.000 2.710 189 F HA 0.472 5.006 4.527 0.011 0.000 0.298 189 F C 1.016 176.811 175.800 -0.009 0.000 1.137 189 F CA -0.394 57.608 58.000 0.004 0.000 1.444 189 F CB -1.090 37.916 39.000 0.011 0.000 1.111 189 F HN 0.139 nan 8.300 nan 0.000 0.580 190 S N 1.437 116.914 115.700 -0.371 0.000 2.525 190 S HA 0.145 4.622 4.470 0.011 0.000 0.285 190 S C 0.538 175.101 174.600 -0.061 0.000 1.283 190 S CA -0.413 57.709 58.200 -0.130 0.000 1.072 190 S CB -0.110 62.911 63.200 -0.297 0.000 0.867 190 S HN 0.383 nan 8.310 nan 0.000 0.492 191 S N 2.819 118.511 115.700 -0.014 0.000 2.566 191 S HA 0.335 4.811 4.470 0.011 0.000 0.280 191 S C 0.120 174.604 174.600 -0.193 0.000 1.343 191 S CA -0.195 57.956 58.200 -0.081 0.000 1.036 191 S CB 0.579 63.733 63.200 -0.077 0.000 0.866 191 S HN 0.849 nan 8.310 nan 0.000 0.526 192 V N -0.940 118.788 119.914 -0.311 0.000 3.141 192 V HA 1.103 5.230 4.120 0.011 0.000 0.312 192 V C 0.100 175.695 176.094 -0.832 0.000 1.157 192 V CA -0.134 61.788 62.300 -0.631 0.000 1.041 192 V CB 1.297 32.626 31.823 -0.824 0.000 1.071 192 V HN 1.287 nan 8.190 nan 0.000 0.441 193 G N 0.854 108.937 108.800 -1.193 0.000 2.347 193 G HA2 0.305 4.271 3.960 0.011 0.000 0.321 193 G HA3 0.305 4.271 3.960 0.011 0.000 0.321 193 G C -2.815 171.848 174.900 -0.395 0.000 1.412 193 G CA 0.044 44.693 45.100 -0.751 0.000 0.990 193 G HN 0.657 nan 8.290 nan 0.000 0.637 194 P HA 0.038 nan 4.420 nan 0.000 0.230 194 P C 0.958 178.205 177.300 -0.088 0.000 1.158 194 P CA 1.178 64.238 63.100 -0.067 0.000 0.769 194 P CB 0.209 31.909 31.700 -0.000 0.000 0.807 195 E N -0.745 119.378 120.200 -0.128 0.000 2.435 195 E HA 0.027 4.384 4.350 0.011 0.000 0.195 195 E C 0.673 177.205 176.600 -0.113 0.000 1.029 195 E CA -0.189 56.142 56.400 -0.114 0.000 0.865 195 E CB -0.480 29.126 29.700 -0.158 0.000 0.833 195 E HN 0.137 nan 8.360 nan 0.000 0.510 196 L N 1.226 122.363 121.223 -0.143 0.000 2.455 196 L HA 0.025 4.371 4.340 0.011 0.000 0.272 196 L C 0.312 177.146 176.870 -0.060 0.000 1.174 196 L CA 0.745 55.514 54.840 -0.117 0.000 0.869 196 L CB 0.677 42.633 42.059 -0.172 0.000 1.130 196 L HN -0.092 nan 8.230 nan 0.000 0.474 197 D N 3.353 123.735 120.400 -0.030 0.000 2.725 197 D HA 0.160 4.807 4.640 0.011 0.000 0.269 197 D C 0.061 176.372 176.300 0.018 0.000 1.018 197 D CA 1.306 55.304 54.000 -0.003 0.000 0.956 197 D CB 0.606 41.408 40.800 0.004 0.000 1.141 197 D HN 0.425 nan 8.370 nan 0.000 0.478 198 V N -2.355 117.572 119.914 0.022 0.000 3.202 198 V HA 0.631 4.758 4.120 0.011 0.000 0.306 198 V C -1.179 174.941 176.094 0.044 0.000 1.283 198 V CA -1.018 61.307 62.300 0.042 0.000 1.065 198 V CB 2.715 34.564 31.823 0.044 0.000 1.079 198 V HN -0.189 nan 8.190 nan 0.000 0.448 199 M N 1.378 121.014 119.600 0.061 0.000 2.662 199 M HA 0.965 5.451 4.480 0.011 0.000 0.310 199 M C -0.170 176.151 176.300 0.034 0.000 1.204 199 M CA -0.341 54.993 55.300 0.056 0.000 0.891 199 M CB 1.747 34.411 32.600 0.107 0.000 1.732 199 M HN 1.368 nan 8.290 nan 0.000 0.467 200 A N 1.795 124.621 122.820 0.010 0.000 2.593 200 A HA 0.924 5.250 4.320 0.011 0.000 0.290 200 A C -2.878 174.626 177.584 -0.133 0.000 1.126 200 A CA -1.420 50.575 52.037 -0.069 0.000 0.695 200 A CB 1.327 20.302 19.000 -0.042 0.000 1.290 200 A HN 0.495 nan 8.150 nan 0.000 0.414 201 P HA 0.327 nan 4.420 nan 0.000 0.267 201 P C 0.572 177.779 177.300 -0.156 0.000 1.205 201 P CA 0.770 63.708 63.100 -0.269 0.000 0.765 201 P CB 0.798 32.163 31.700 -0.558 0.000 0.828 202 G N 1.567 110.417 108.800 0.083 0.000 4.596 202 G HA2 0.262 4.229 3.960 0.011 0.000 0.276 202 G HA3 0.262 4.229 3.960 0.011 0.000 0.276 202 G C -0.739 174.355 174.900 0.323 0.000 1.013 202 G CA 0.044 45.269 45.100 0.209 0.000 0.778 202 G HN 0.383 nan 8.290 nan 0.000 0.389 203 V N 1.113 121.227 119.914 0.334 0.000 2.448 203 V HA 0.489 4.615 4.120 0.011 0.000 0.295 203 V C 0.615 176.924 176.094 0.358 0.000 1.025 203 V CA -0.369 62.142 62.300 0.350 0.000 0.859 203 V CB 1.273 33.274 31.823 0.296 0.000 0.988 203 V HN 0.439 nan 8.190 nan 0.000 0.431 204 S N 4.373 120.230 115.700 0.262 0.000 3.550 204 S HA -0.132 4.345 4.470 0.011 0.000 0.372 204 S C -0.043 174.751 174.600 0.322 0.000 0.966 204 S CA 0.177 58.527 58.200 0.250 0.000 1.229 204 S CB -1.149 62.182 63.200 0.218 0.000 0.917 204 S HN 0.507 nan 8.310 nan 0.000 0.496 205 I N 1.148 121.880 120.570 0.270 0.000 2.325 205 I HA 0.199 4.375 4.170 0.011 0.000 0.291 205 I C 1.115 177.400 176.117 0.280 0.000 1.019 205 I CA -0.640 60.793 61.300 0.221 0.000 1.302 205 I CB 0.971 39.095 38.000 0.206 0.000 1.401 205 I HN 0.523 nan 8.210 nan 0.000 0.485 206 c N 6.003 124.716 118.600 0.189 0.000 2.585 206 c HA 0.574 5.150 4.570 0.011 0.000 0.406 206 c C 0.773 174.866 174.090 0.004 0.000 1.312 206 c CA 0.382 56.817 56.329 0.176 0.000 1.924 206 c CB 0.093 42.684 42.510 0.134 0.000 2.578 206 c HN 0.937 nan 8.230 nan 0.000 0.580 207 S N 1.797 117.462 115.700 -0.057 0.000 2.643 207 S HA 0.637 5.113 4.470 0.011 0.000 0.270 207 S C -0.506 174.016 174.600 -0.130 0.000 1.166 207 S CA -0.102 57.878 58.200 -0.365 0.000 0.815 207 S CB 1.496 63.963 63.200 -1.221 0.000 1.139 207 S HN 0.971 nan 8.310 nan 0.000 0.472 208 T N 1.500 115.885 114.554 -0.281 0.000 2.916 208 T HA 0.544 4.900 4.350 0.011 0.000 0.303 208 T C -0.091 174.439 174.700 -0.282 0.000 1.025 208 T CA -0.151 61.637 62.100 -0.519 0.000 1.142 208 T CB -0.363 68.011 68.868 -0.823 0.000 0.947 208 T HN 0.441 nan 8.240 nan 0.000 0.544 209 L N 3.090 124.174 121.223 -0.232 0.000 2.301 209 L HA 0.571 4.917 4.340 0.011 0.000 0.264 209 L C -2.305 174.579 176.870 0.023 0.000 1.016 209 L CA -3.252 51.567 54.840 -0.036 0.000 0.821 209 L CB 2.086 44.166 42.059 0.035 0.000 1.346 209 L HN 0.395 nan 8.230 nan 0.000 0.429 210 P HA 0.069 nan 4.420 nan 0.000 0.267 210 P C 0.461 177.782 177.300 0.034 0.000 1.200 210 P CA 0.529 63.662 63.100 0.056 0.000 0.772 210 P CB 0.537 32.257 31.700 0.033 0.000 0.855 211 G N 2.098 110.901 108.800 0.006 0.000 2.204 211 G HA2 -0.276 3.690 3.960 0.011 0.000 0.244 211 G HA3 -0.276 3.690 3.960 0.011 0.000 0.244 211 G C 0.417 175.249 174.900 -0.115 0.000 1.062 211 G CA 0.043 45.116 45.100 -0.046 0.000 0.798 211 G HN 0.707 nan 8.290 nan 0.000 0.496 212 N N -1.215 117.318 118.700 -0.280 0.000 2.705 212 N HA -0.173 4.573 4.740 0.011 0.000 0.255 212 N C 0.297 175.696 175.510 -0.186 0.000 1.008 212 N CA 2.101 54.849 53.050 -0.503 0.000 0.742 212 N CB -0.674 37.611 38.487 -0.337 0.000 0.906 212 N HN 0.978 nan 8.380 nan 0.000 0.541 213 K N -0.096 120.235 120.400 -0.115 0.000 2.395 213 K HA 0.609 4.936 4.320 0.011 0.000 0.245 213 K C -0.848 175.543 176.600 -0.347 0.000 1.017 213 K CA -0.608 55.647 56.287 -0.052 0.000 0.852 213 K CB 1.211 33.728 32.500 0.027 0.000 1.311 213 K HN 0.061 nan 8.250 nan 0.000 0.452 214 Y N -1.158 119.218 120.300 0.128 0.000 2.609 214 Y HA 0.721 5.275 4.550 0.005 0.000 0.342 214 Y C 0.247 176.210 175.900 0.105 0.000 1.058 214 Y CA -0.723 57.435 58.100 0.097 0.000 1.055 214 Y CB 2.852 41.354 38.460 0.069 0.000 1.292 214 Y HN 0.747 nan 8.280 nan 0.000 0.476 215 G N -0.335 108.654 108.800 0.315 0.000 2.368 215 G HA2 0.598 4.564 3.960 0.011 0.000 0.293 215 G HA3 0.598 4.564 3.960 0.011 0.000 0.293 215 G C -2.148 172.933 174.900 0.302 0.000 1.467 215 G CA -0.319 44.924 45.100 0.238 0.000 0.804 215 G HN 0.773 nan 8.290 nan 0.000 0.535 216 A N -0.069 122.871 122.820 0.199 0.000 2.320 216 A HA 0.957 5.283 4.320 0.011 0.000 0.334 216 A C -0.158 177.434 177.584 0.013 0.000 1.147 216 A CA -0.527 51.633 52.037 0.205 0.000 0.820 216 A CB 1.439 20.536 19.000 0.161 0.000 1.218 216 A HN 0.688 nan 8.150 nan 0.000 0.482 217 K N 0.247 120.610 120.400 -0.062 0.000 2.536 217 K HA 0.628 4.954 4.320 0.011 0.000 0.269 217 K C -1.332 175.248 176.600 -0.033 0.000 0.965 217 K CA -0.576 55.589 56.287 -0.204 0.000 0.860 217 K CB 2.529 34.676 32.500 -0.588 0.000 1.423 217 K HN 0.611 nan 8.250 nan 0.000 0.438 218 S N -0.108 115.559 115.700 -0.056 0.000 2.536 218 S HA 0.924 5.400 4.470 0.011 0.000 0.298 218 S C -0.745 173.728 174.600 -0.212 0.000 1.083 218 S CA -0.674 57.523 58.200 -0.005 0.000 0.995 218 S CB 1.953 65.186 63.200 0.055 0.000 1.058 218 S HN 0.885 nan 8.310 nan 0.000 0.488 219 G N 0.400 109.120 108.800 -0.133 0.000 2.347 219 G HA2 0.264 4.231 3.960 0.011 0.000 0.303 219 G HA3 0.264 4.231 3.960 0.011 0.000 0.303 219 G C 0.315 175.308 174.900 0.154 0.000 1.481 219 G CA -0.052 44.863 45.100 -0.308 0.000 0.914 219 G HN 0.705 nan 8.290 nan 0.000 0.638 220 T N -1.740 112.957 114.554 0.238 0.000 2.962 220 T HA -0.021 4.335 4.350 0.011 0.000 0.270 220 T C 2.284 177.072 174.700 0.146 0.000 1.088 220 T CA 2.179 64.417 62.100 0.230 0.000 1.127 220 T CB -0.099 68.882 68.868 0.188 0.000 0.883 220 T HN 0.503 nan 8.240 nan 0.000 0.493 221 S N 1.106 116.876 115.700 0.117 0.000 2.442 221 S HA 0.071 4.548 4.470 0.011 0.000 0.236 221 S C 1.663 176.304 174.600 0.067 0.000 1.007 221 S CA 1.039 59.306 58.200 0.111 0.000 0.965 221 S CB -0.374 62.926 63.200 0.166 0.000 0.773 221 S HN 0.394 nan 8.310 nan 0.000 0.504 222 M N 0.310 119.974 119.600 0.106 0.000 2.501 222 M HA 0.318 4.804 4.480 0.011 0.000 0.261 222 M C 2.046 178.500 176.300 0.258 0.000 1.129 222 M CA 0.463 55.854 55.300 0.151 0.000 1.126 222 M CB -0.425 32.287 32.600 0.187 0.000 1.359 222 M HN 0.266 nan 8.290 nan 0.000 0.471 223 A N -0.915 122.038 122.820 0.223 0.000 1.872 223 A HA -0.113 4.213 4.320 0.011 0.000 0.214 223 A C 2.281 180.001 177.584 0.228 0.000 1.187 223 A CA 1.878 54.048 52.037 0.223 0.000 0.614 223 A CB -1.145 17.936 19.000 0.135 0.000 0.826 223 A HN 0.407 nan 8.150 nan 0.000 0.442 224 S N 0.290 116.081 115.700 0.152 0.000 2.378 224 S HA -0.150 4.327 4.470 0.011 0.000 0.229 224 S C 0.018 174.682 174.600 0.107 0.000 1.052 224 S CA 2.081 60.350 58.200 0.115 0.000 1.084 224 S CB -0.956 62.300 63.200 0.093 0.000 0.950 224 S HN 0.482 nan 8.310 nan 0.000 0.440 225 P HA -0.089 nan 4.420 nan 0.000 0.219 225 P C 0.604 177.899 177.300 -0.010 0.000 1.146 225 P CA 1.547 64.648 63.100 0.002 0.000 0.808 225 P CB -0.380 31.277 31.700 -0.071 0.000 0.779 226 H N -0.827 118.249 119.070 0.011 0.000 2.423 226 H HA -0.041 4.521 4.556 0.010 0.000 0.297 226 H C 1.918 177.262 175.328 0.028 0.000 1.075 226 H CA 1.130 57.184 56.048 0.009 0.000 1.342 226 H CB -0.660 29.099 29.762 -0.006 0.000 1.395 226 H HN -0.072 nan 8.280 nan 0.000 0.530 227 V N 0.206 120.224 119.914 0.172 0.000 2.591 227 V HA -0.113 4.013 4.120 0.011 0.000 0.249 227 V C 2.446 178.597 176.094 0.096 0.000 1.053 227 V CA 1.263 63.633 62.300 0.116 0.000 1.068 227 V CB -0.657 31.224 31.823 0.096 0.000 0.689 227 V HN 0.541 nan 8.190 nan 0.000 0.462 228 A N 0.843 123.715 122.820 0.086 0.000 1.898 228 A HA -0.025 4.302 4.320 0.011 0.000 0.216 228 A C 2.405 180.033 177.584 0.073 0.000 1.181 228 A CA 1.780 53.863 52.037 0.077 0.000 0.620 228 A CB -1.124 17.918 19.000 0.070 0.000 0.819 228 A HN 0.492 nan 8.150 nan 0.000 0.442 229 G N -0.320 108.517 108.800 0.061 0.000 2.418 229 G HA2 -0.009 3.958 3.960 0.011 0.000 0.217 229 G HA3 -0.009 3.958 3.960 0.011 0.000 0.217 229 G C 1.775 176.725 174.900 0.083 0.000 1.158 229 G CA 1.554 46.691 45.100 0.061 0.000 0.771 229 G HN 0.784 nan 8.290 nan 0.000 0.545 230 A N 1.508 124.383 122.820 0.091 0.000 1.869 230 A HA 0.049 4.375 4.320 0.011 0.000 0.218 230 A C 2.880 180.516 177.584 0.086 0.000 1.203 230 A CA 2.953 55.043 52.037 0.089 0.000 0.638 230 A CB -1.155 17.899 19.000 0.090 0.000 0.831 230 A HN 1.017 nan 8.150 nan 0.000 0.450 231 A N -0.418 122.455 122.820 0.090 0.000 1.917 231 A HA 0.046 4.373 4.320 0.011 0.000 0.219 231 A C 2.536 180.170 177.584 0.083 0.000 1.182 231 A CA 2.632 54.726 52.037 0.095 0.000 0.633 231 A CB -1.142 17.914 19.000 0.094 0.000 0.819 231 A HN 1.276 nan 8.150 nan 0.000 0.448 232 A N -0.442 122.426 122.820 0.079 0.000 1.902 232 A HA -0.065 4.262 4.320 0.011 0.000 0.217 232 A C 2.197 179.818 177.584 0.061 0.000 1.181 232 A CA 1.549 53.629 52.037 0.072 0.000 0.623 232 A CB -0.590 18.455 19.000 0.076 0.000 0.818 232 A HN 0.491 nan 8.150 nan 0.000 0.443 233 L N -0.634 120.633 121.223 0.072 0.000 2.046 233 L HA -0.183 4.163 4.340 0.011 0.000 0.208 233 L C 2.492 179.357 176.870 -0.009 0.000 1.077 233 L CA 1.348 56.232 54.840 0.073 0.000 0.747 233 L CB -0.512 41.604 42.059 0.094 0.000 0.896 233 L HN 0.395 nan 8.230 nan 0.000 0.432 234 I N -0.441 120.123 120.570 -0.010 0.000 2.226 234 I HA -0.319 3.857 4.170 0.011 0.000 0.245 234 I C 2.416 178.447 176.117 -0.144 0.000 1.100 234 I CA 1.299 62.556 61.300 -0.071 0.000 1.374 234 I CB -0.240 37.793 38.000 0.055 0.000 1.057 234 I HN 0.228 nan 8.210 nan 0.000 0.413 235 L N 0.434 121.633 121.223 -0.039 0.000 2.093 235 L HA -0.180 4.166 4.340 0.011 0.000 0.208 235 L C 2.806 179.626 176.870 -0.082 0.000 1.085 235 L CA 1.635 56.456 54.840 -0.032 0.000 0.755 235 L CB -0.564 41.519 42.059 0.041 0.000 0.904 235 L HN 0.374 nan 8.230 nan 0.000 0.435 236 S N -0.551 115.119 115.700 -0.050 0.000 2.442 236 S HA -0.242 4.235 4.470 0.011 0.000 0.236 236 S C 1.911 176.459 174.600 -0.088 0.000 1.007 236 S CA 1.297 59.493 58.200 -0.006 0.000 0.965 236 S CB -0.192 63.060 63.200 0.086 0.000 0.773 236 S HN 0.405 nan 8.310 nan 0.000 0.504 237 K N 0.581 120.733 120.400 -0.414 0.000 2.242 237 K HA 0.056 4.383 4.320 0.011 0.000 0.200 237 K C 0.175 176.243 176.600 -0.887 0.000 1.050 237 K CA 0.513 56.222 56.287 -0.963 0.000 0.981 237 K CB 0.168 31.726 32.500 -1.570 0.000 0.795 237 K HN 0.490 nan 8.250 nan 0.000 0.477 238 H N 0.505 119.227 119.070 -0.581 0.000 2.379 238 H HA 0.184 4.746 4.556 0.011 0.000 0.229 238 H C -2.245 172.857 175.328 -0.376 0.000 1.423 238 H CA -1.807 53.817 56.048 -0.705 0.000 1.375 238 H CB 1.401 30.084 29.762 -1.799 0.000 1.592 238 H HN 0.161 nan 8.280 nan 0.000 0.507 239 P HA -0.146 nan 4.420 nan 0.000 0.220 239 P C 0.896 178.226 177.300 0.051 0.000 1.144 239 P CA 1.121 64.212 63.100 -0.015 0.000 0.800 239 P CB 0.480 32.177 31.700 -0.005 0.000 0.772 240 N N -2.537 116.217 118.700 0.090 0.000 2.236 240 N HA 0.006 4.752 4.740 0.011 0.000 0.196 240 N C 0.089 175.772 175.510 0.288 0.000 1.114 240 N CA 0.031 53.174 53.050 0.156 0.000 0.859 240 N CB -0.163 38.419 38.487 0.159 0.000 0.982 240 N HN 0.132 nan 8.380 nan 0.000 0.493 241 W N 2.322 123.647 121.300 0.041 0.000 2.184 241 W HA 0.167 4.834 4.660 0.011 0.000 0.338 241 W C 1.315 177.837 176.519 0.005 0.000 1.257 241 W CA -0.893 56.455 57.345 0.004 0.000 1.243 241 W CB 0.080 29.533 29.460 -0.012 0.000 1.122 241 W HN -0.142 nan 8.180 nan 0.000 0.585 242 T N -0.282 114.380 114.554 0.179 0.000 2.824 242 T HA 0.081 4.437 4.350 0.011 0.000 0.277 242 T C 1.248 176.009 174.700 0.101 0.000 0.975 242 T CA -0.292 61.867 62.100 0.099 0.000 0.966 242 T CB 0.651 69.532 68.868 0.023 0.000 1.054 242 T HN 0.425 nan 8.240 nan 0.000 0.533 243 N N 0.647 119.389 118.700 0.070 0.000 2.149 243 N HA -0.142 4.605 4.740 0.011 0.000 0.188 243 N C 1.565 177.096 175.510 0.035 0.000 1.019 243 N CA 1.910 54.999 53.050 0.065 0.000 0.857 243 N CB -1.808 36.707 38.487 0.047 0.000 0.997 243 N HN 0.682 nan 8.380 nan 0.000 0.426 244 T N 1.568 116.123 114.554 0.001 0.000 2.635 244 T HA -0.193 4.163 4.350 0.011 0.000 0.267 244 T C 1.909 176.566 174.700 -0.072 0.000 1.040 244 T CA 1.900 63.980 62.100 -0.033 0.000 1.156 244 T CB -0.401 68.437 68.868 -0.050 0.000 0.863 244 T HN 0.419 nan 8.240 nan 0.000 0.430 245 Q N 0.352 120.074 119.800 -0.129 0.000 2.084 245 Q HA -0.065 4.281 4.340 0.011 0.000 0.202 245 Q C 2.601 178.517 176.000 -0.141 0.000 0.978 245 Q CA 1.156 56.779 55.803 -0.299 0.000 0.844 245 Q CB -0.573 27.775 28.738 -0.650 0.000 0.898 245 Q HN 0.337 nan 8.270 nan 0.000 0.426 246 V N 1.114 121.087 119.914 0.099 0.000 2.287 246 V HA -0.307 3.819 4.120 0.011 0.000 0.248 246 V C 2.391 178.554 176.094 0.114 0.000 1.053 246 V CA 2.229 64.663 62.300 0.223 0.000 1.027 246 V CB -0.615 31.340 31.823 0.220 0.000 0.646 246 V HN 0.333 nan 8.190 nan 0.000 0.447 247 R N 0.178 120.714 120.500 0.060 0.000 2.070 247 R HA -0.152 4.194 4.340 0.011 0.000 0.233 247 R C 2.497 178.806 176.300 0.016 0.000 1.137 247 R CA 1.972 58.097 56.100 0.041 0.000 0.945 247 R CB -0.372 29.945 30.300 0.027 0.000 0.845 247 R HN 0.541 nan 8.270 nan 0.000 0.430 248 S N 0.039 115.724 115.700 -0.024 0.000 2.383 248 S HA -0.177 4.299 4.470 0.011 0.000 0.229 248 S C 1.929 176.510 174.600 -0.031 0.000 1.030 248 S CA 1.565 59.740 58.200 -0.043 0.000 1.002 248 S CB -0.328 62.817 63.200 -0.091 0.000 0.829 248 S HN 0.454 nan 8.310 nan 0.000 0.467 249 S N 0.974 116.659 115.700 -0.025 0.000 2.406 249 S HA 0.090 4.567 4.470 0.011 0.000 0.228 249 S C 1.757 176.394 174.600 0.062 0.000 1.020 249 S CA 0.481 58.694 58.200 0.022 0.000 0.965 249 S CB -0.370 62.889 63.200 0.098 0.000 0.798 249 S HN 0.435 nan 8.310 nan 0.000 0.488 250 L N 1.044 122.311 121.223 0.072 0.000 2.017 250 L HA -0.070 4.276 4.340 0.011 0.000 0.208 250 L C 2.762 179.661 176.870 0.047 0.000 1.073 250 L CA 1.649 56.531 54.840 0.069 0.000 0.745 250 L CB -0.472 41.631 42.059 0.074 0.000 0.894 250 L HN 0.403 nan 8.230 nan 0.000 0.432 251 E N -0.187 120.034 120.200 0.034 0.000 2.106 251 E HA -0.174 4.183 4.350 0.011 0.000 0.192 251 E C 1.532 178.144 176.600 0.019 0.000 0.984 251 E CA 0.974 57.389 56.400 0.025 0.000 0.806 251 E CB -0.101 29.608 29.700 0.016 0.000 0.750 251 E HN 0.482 nan 8.360 nan 0.000 0.458 252 N N 0.321 119.027 118.700 0.011 0.000 2.412 252 N HA -0.046 4.701 4.740 0.011 0.000 0.184 252 N C 1.153 176.671 175.510 0.014 0.000 1.101 252 N CA 0.977 54.031 53.050 0.006 0.000 0.881 252 N CB 0.459 38.940 38.487 -0.010 0.000 0.969 252 N HN 0.192 nan 8.380 nan 0.000 0.459 253 T N -2.784 111.785 114.554 0.025 0.000 3.129 253 T HA 0.103 4.459 4.350 0.011 0.000 0.267 253 T C 0.789 175.506 174.700 0.028 0.000 1.018 253 T CA -0.507 61.610 62.100 0.029 0.000 0.903 253 T CB -0.394 68.499 68.868 0.042 0.000 1.067 253 T HN 0.051 nan 8.240 nan 0.000 0.549 254 T N 0.539 115.109 114.554 0.027 0.000 2.748 254 T HA 0.280 4.637 4.350 0.011 0.000 0.304 254 T C 0.132 174.842 174.700 0.017 0.000 1.041 254 T CA -0.289 61.827 62.100 0.027 0.000 1.033 254 T CB 0.350 69.236 68.868 0.031 0.000 0.995 254 T HN 0.125 nan 8.240 nan 0.000 0.536 255 T N 2.699 117.261 114.554 0.013 0.000 2.733 255 T HA 0.258 4.615 4.350 0.011 0.000 0.294 255 T C 0.348 175.041 174.700 -0.012 0.000 0.956 255 T CA -0.762 61.337 62.100 -0.001 0.000 0.987 255 T CB 0.390 69.256 68.868 -0.003 0.000 0.920 255 T HN 0.394 nan 8.240 nan 0.000 0.470 256 K N 4.086 124.474 120.400 -0.019 0.000 2.448 256 K HA 0.258 4.584 4.320 0.011 0.000 0.278 256 K C 0.169 176.717 176.600 -0.088 0.000 1.009 256 K CA 0.154 56.421 56.287 -0.033 0.000 0.995 256 K CB 0.772 33.258 32.500 -0.024 0.000 0.917 256 K HN 0.533 nan 8.250 nan 0.000 0.481 257 L N 0.400 121.530 121.223 -0.155 0.000 2.879 257 L HA 0.394 4.740 4.340 0.011 0.000 0.223 257 L C 1.371 177.975 176.870 -0.444 0.000 1.917 257 L CA -0.525 54.095 54.840 -0.368 0.000 2.640 257 L CB -0.141 41.555 42.059 -0.605 0.000 2.523 257 L HN 0.718 nan 8.230 nan 0.000 0.644 258 G N -0.928 107.321 108.800 -0.919 0.000 2.582 258 G HA2 0.179 4.145 3.960 0.011 0.000 0.232 258 G HA3 0.179 4.145 3.960 0.011 0.000 0.232 258 G C -1.010 173.962 174.900 0.121 0.000 1.458 258 G CA -0.370 44.547 45.100 -0.306 0.000 1.062 258 G HN 0.395 nan 8.290 nan 0.000 0.566 259 D N -0.191 120.403 120.400 0.323 0.000 2.443 259 D HA 0.151 4.798 4.640 0.011 0.000 0.239 259 D C 1.953 178.471 176.300 0.363 0.000 1.136 259 D CA 0.565 54.759 54.000 0.324 0.000 0.879 259 D CB 1.411 42.406 40.800 0.325 0.000 1.195 259 D HN 0.305 nan 8.370 nan 0.000 0.443 260 S N 1.813 117.645 115.700 0.220 0.000 2.380 260 S HA -0.317 4.159 4.470 0.011 0.000 0.229 260 S C 1.947 176.616 174.600 0.115 0.000 1.043 260 S CA 0.891 59.186 58.200 0.159 0.000 1.038 260 S CB -0.737 62.523 63.200 0.100 0.000 0.872 260 S HN 0.544 nan 8.310 nan 0.000 0.456 261 F N 1.481 121.396 119.950 -0.058 0.000 2.154 261 F HA -0.088 4.446 4.527 0.011 0.000 0.301 261 F C 1.815 177.396 175.800 -0.366 0.000 1.087 261 F CA 1.381 59.221 58.000 -0.267 0.000 1.274 261 F CB -0.286 38.441 39.000 -0.456 0.000 1.009 261 F HN 0.204 nan 8.300 nan 0.000 0.485 262 Y N -3.285 117.052 120.300 0.060 0.000 2.524 262 Y HA 0.104 4.660 4.550 0.011 0.000 0.270 262 Y C 0.974 176.628 175.900 -0.410 0.000 1.094 262 Y CA 0.540 58.521 58.100 -0.198 0.000 1.276 262 Y CB -0.305 38.051 38.460 -0.173 0.000 1.130 262 Y HN 0.005 nan 8.280 nan 0.000 0.536 263 Y N -0.760 119.621 120.300 0.135 0.000 2.527 263 Y HA 0.438 4.994 4.550 0.010 0.000 0.247 263 Y C 1.531 177.445 175.900 0.024 0.000 1.138 263 Y CA -0.171 57.968 58.100 0.066 0.000 1.228 263 Y CB 0.539 39.042 38.460 0.072 0.000 1.252 263 Y HN 0.099 nan 8.280 nan 0.000 0.531 264 G N 1.108 109.975 108.800 0.112 0.000 2.564 264 G HA2 -0.329 3.637 3.960 0.011 0.000 0.273 264 G HA3 -0.329 3.637 3.960 0.011 0.000 0.273 264 G C 0.938 175.895 174.900 0.095 0.000 1.242 264 G CA 0.256 45.395 45.100 0.064 0.000 0.951 264 G HN 0.196 nan 8.290 nan 0.000 0.564 265 K N 2.177 122.618 120.400 0.068 0.000 2.487 265 K HA 0.353 4.679 4.320 0.011 0.000 0.192 265 K C 1.336 177.974 176.600 0.064 0.000 1.027 265 K CA 1.385 57.707 56.287 0.059 0.000 1.054 265 K CB -0.084 32.440 32.500 0.039 0.000 0.824 265 K HN 1.932 nan 8.250 nan 0.000 0.510 266 G N 1.157 110.014 108.800 0.096 0.000 2.352 266 G HA2 -0.168 3.798 3.960 0.011 0.000 0.324 266 G HA3 -0.168 3.798 3.960 0.011 0.000 0.324 266 G C -1.592 173.357 174.900 0.082 0.000 1.249 266 G CA -0.730 44.423 45.100 0.088 0.000 1.053 266 G HN 0.116 nan 8.290 nan 0.000 0.492 267 L N 1.260 122.517 121.223 0.056 0.000 2.326 267 L HA 0.737 5.083 4.340 0.011 0.000 0.278 267 L C 1.129 178.020 176.870 0.035 0.000 1.092 267 L CA -0.660 54.209 54.840 0.048 0.000 0.810 267 L CB 0.770 42.850 42.059 0.035 0.000 1.153 267 L HN 0.905 nan 8.230 nan 0.000 0.439 268 I N 1.853 122.444 120.570 0.035 0.000 2.692 268 I HA 0.265 4.441 4.170 0.011 0.000 0.284 268 I C -0.173 175.963 176.117 0.032 0.000 1.159 268 I CA 0.155 61.478 61.300 0.038 0.000 1.423 268 I CB 0.344 38.372 38.000 0.047 0.000 1.380 268 I HN 0.720 nan 8.210 nan 0.000 0.580 269 N N 5.589 124.310 118.700 0.036 0.000 2.617 269 N HA 0.153 4.900 4.740 0.011 0.000 0.263 269 N C 0.077 175.611 175.510 0.039 0.000 1.074 269 N CA -0.543 52.526 53.050 0.031 0.000 0.841 269 N CB 1.760 40.263 38.487 0.028 0.000 1.221 269 N HN 0.686 nan 8.380 nan 0.000 0.529 270 V N 3.081 123.017 119.914 0.036 0.000 2.427 270 V HA -0.124 4.003 4.120 0.011 0.000 0.248 270 V C 2.121 178.236 176.094 0.035 0.000 1.051 270 V CA 2.227 64.552 62.300 0.042 0.000 1.048 270 V CB -0.252 31.595 31.823 0.040 0.000 0.666 270 V HN 0.763 nan 8.190 nan 0.000 0.456 271 E N -0.061 120.152 120.200 0.022 0.000 2.051 271 E HA -0.214 4.142 4.350 0.011 0.000 0.192 271 E C 2.157 178.782 176.600 0.041 0.000 0.991 271 E CA 1.543 57.957 56.400 0.023 0.000 0.799 271 E CB -0.307 29.402 29.700 0.015 0.000 0.748 271 E HN 0.639 nan 8.360 nan 0.000 0.449 272 A N 1.305 124.151 122.820 0.044 0.000 1.898 272 A HA -0.052 4.275 4.320 0.011 0.000 0.216 272 A C 2.444 180.077 177.584 0.082 0.000 1.181 272 A CA 1.762 53.832 52.037 0.055 0.000 0.620 272 A CB -0.828 18.198 19.000 0.044 0.000 0.819 272 A HN 0.431 nan 8.150 nan 0.000 0.442 273 A N -0.090 122.781 122.820 0.086 0.000 1.948 273 A HA 0.096 4.422 4.320 0.011 0.000 0.220 273 A C 2.305 180.006 177.584 0.196 0.000 1.177 273 A CA 2.061 54.176 52.037 0.129 0.000 0.636 273 A CB -0.868 18.204 19.000 0.120 0.000 0.815 273 A HN 1.166 nan 8.150 nan 0.000 0.449 274 A N -1.738 121.161 122.820 0.132 0.000 2.235 274 A HA 0.291 4.618 4.320 0.011 0.000 0.208 274 A C 0.769 178.497 177.584 0.239 0.000 1.172 274 A CA 0.775 52.883 52.037 0.120 0.000 0.786 274 A CB -0.392 18.591 19.000 -0.029 0.000 0.804 274 A HN 0.665 nan 8.150 nan 0.000 0.479 275 Q N 0.000 119.927 119.800 0.212 0.000 2.315 275 Q HA 0.000 4.346 4.340 0.011 0.000 0.214 275 Q CA 0.000 55.926 55.803 0.205 0.000 1.022 275 Q CB 0.000 28.912 28.738 0.290 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481