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 2qxv_1_A DATA FIRST_RESID 81 DATA SEQUENCE FKCVNSLKED HNQPLFGVQF NWHSKEGDPL VFATVGSNRV TLYECHSQGE DATA SEQUENCE IRLLQSYVDA DADENFYTCA WTYDSNTSHP LLAVAGSRGI IRIINPITMQ DATA SEQUENCE CIKHYVGHGN AINELKFHPR DPNLLLSVSK DHALRLWNIQ TDTLVAIFGG DATA SEQUENCE VEGHRDEVLS ADYDLLGEKI MSCGMDHSLK LWRINSKRMM NAIKESYDYN DATA SEQUENCE FISQKIHFPD FSTRDIHRNY VDCVRWLGDL ILSKSCENAI VCWKPGKMED DATA SEQUENCE DIDKIKPSES NVTILGRFDY SQCDIWYMRF SMDFWQKMLA LGNQVGKLYV DATA SEQUENCE WDLEVEDPHK AKCTTLTHHK CGAAIRQTSF SRDSSILIAV CDDASIWRWD DATA SEQUENCE RL 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 81 F HA 0.000 nan 4.527 nan 0.000 0.279 81 F C 0.000 176.020 175.800 0.366 0.000 0.967 81 F CA 0.000 58.142 58.000 0.236 0.000 1.383 81 F CB 0.000 39.177 39.000 0.295 0.000 1.145 82 K N 0.921 121.647 120.400 0.544 0.000 2.345 82 K HA 0.631 4.951 4.320 -0.001 0.000 0.255 82 K C -1.114 175.605 176.600 0.199 0.000 0.934 82 K CA -0.551 55.955 56.287 0.365 0.000 0.801 82 K CB 1.844 34.451 32.500 0.179 0.000 1.137 82 K HN 0.839 nan 8.250 nan 0.000 0.424 83 C N 5.354 124.550 119.300 -0.173 0.000 2.627 83 C HA 0.224 4.684 4.460 -0.001 0.000 0.404 83 C C 1.382 176.227 174.990 -0.241 0.000 1.340 83 C CA -0.185 58.415 59.018 -0.696 0.000 1.758 83 C CB -1.022 26.248 27.740 -0.784 0.000 2.501 83 C HN 0.690 nan 8.230 nan 0.000 0.588 84 V N 2.883 122.669 119.914 -0.213 0.000 3.562 84 V HA 0.457 4.577 4.120 -0.001 0.000 0.270 84 V C 0.257 176.290 176.094 -0.101 0.000 1.418 84 V CA 0.477 62.726 62.300 -0.086 0.000 1.033 84 V CB -0.679 31.137 31.823 -0.012 0.000 0.820 84 V HN 0.840 nan 8.190 nan 0.000 0.441 85 N N 0.069 118.662 118.700 -0.177 0.000 3.322 85 N HA 0.565 5.304 4.740 -0.001 0.000 0.233 85 N C -1.432 173.865 175.510 -0.354 0.000 1.399 85 N CA 0.622 53.550 53.050 -0.204 0.000 0.894 85 N CB 2.117 40.533 38.487 -0.119 0.000 1.440 85 N HN 0.638 nan 8.380 nan 0.000 0.503 86 S N 0.004 115.422 115.700 -0.470 0.000 2.552 86 S HA 0.810 5.280 4.470 -0.001 0.000 0.272 86 S C -1.682 172.561 174.600 -0.595 0.000 1.150 86 S CA -0.800 56.920 58.200 -0.800 0.000 0.849 86 S CB 1.104 63.320 63.200 -1.640 0.000 1.113 86 S HN 0.989 nan 8.310 nan 0.000 0.458 87 L N -1.298 119.583 121.223 -0.571 0.000 2.600 87 L HA 0.879 5.219 4.340 -0.001 0.000 0.257 87 L C -1.242 175.446 176.870 -0.305 0.000 1.048 87 L CA -0.838 53.792 54.840 -0.350 0.000 0.869 87 L CB 1.595 43.520 42.059 -0.222 0.000 1.482 87 L HN 0.970 nan 8.230 nan 0.000 0.408 88 K N 0.519 120.807 120.400 -0.187 0.000 2.426 88 K HA 0.482 4.802 4.320 -0.001 0.000 0.254 88 K C -1.019 175.518 176.600 -0.104 0.000 0.936 88 K CA -0.416 55.791 56.287 -0.135 0.000 0.801 88 K CB 1.617 34.050 32.500 -0.111 0.000 1.139 88 K HN 0.827 nan 8.250 nan 0.000 0.424 89 E N 2.542 122.670 120.200 -0.120 0.000 2.360 89 E HA -0.073 4.277 4.350 -0.001 0.000 0.269 89 E C 0.330 176.754 176.600 -0.294 0.000 1.022 89 E CA -0.100 56.207 56.400 -0.155 0.000 0.887 89 E CB 0.819 30.442 29.700 -0.128 0.000 0.990 89 E HN 0.662 nan 8.360 nan 0.000 0.426 90 D N 2.682 123.002 120.400 -0.134 0.000 2.311 90 D HA -0.259 4.381 4.640 -0.001 0.000 0.212 90 D C 1.377 177.632 176.300 -0.074 0.000 0.972 90 D CA 1.450 55.401 54.000 -0.081 0.000 0.887 90 D CB -0.291 40.506 40.800 -0.005 0.000 0.915 90 D HN 0.683 nan 8.370 nan 0.000 0.497 91 H N -0.783 118.312 119.070 0.041 0.000 2.547 91 H HA 0.089 4.644 4.556 -0.000 0.000 0.272 91 H C 0.207 175.558 175.328 0.039 0.000 0.989 91 H CA 0.852 56.920 56.048 0.035 0.000 1.214 91 H CB -0.579 29.207 29.762 0.039 0.000 1.389 91 H HN -0.001 nan 8.280 nan 0.000 0.577 92 N N 0.489 119.038 118.700 -0.252 0.000 2.732 92 N HA -0.178 4.561 4.740 -0.001 0.000 0.250 92 N C -0.631 174.937 175.510 0.097 0.000 1.097 92 N CA 1.199 54.204 53.050 -0.075 0.000 0.812 92 N CB -0.636 37.847 38.487 -0.006 0.000 1.148 92 N HN 0.499 nan 8.380 nan 0.000 0.572 93 Q N 0.088 120.106 119.800 0.363 0.000 2.260 93 Q HA 0.362 4.702 4.340 -0.001 0.000 0.242 93 Q C -2.167 174.013 176.000 0.299 0.000 0.932 93 Q CA -1.636 54.359 55.803 0.320 0.000 0.891 93 Q CB 0.201 29.106 28.738 0.279 0.000 1.222 93 Q HN 0.168 nan 8.270 nan 0.000 0.453 94 P HA 0.045 nan 4.420 nan 0.000 0.265 94 P C -0.532 176.983 177.300 0.359 0.000 1.193 94 P CA 0.256 63.535 63.100 0.298 0.000 0.765 94 P CB 0.570 32.477 31.700 0.346 0.000 0.823 95 L N 3.457 124.932 121.223 0.421 0.000 2.289 95 L HA 0.290 4.629 4.340 -0.001 0.000 0.285 95 L C 1.114 178.360 176.870 0.627 0.000 1.049 95 L CA -0.529 54.573 54.840 0.438 0.000 0.804 95 L CB 0.577 42.841 42.059 0.341 0.000 1.195 95 L HN 0.296 nan 8.230 nan 0.000 0.428 96 F N 0.726 120.820 119.950 0.240 0.000 2.602 96 F HA 0.327 4.853 4.527 -0.001 0.000 0.284 96 F C 1.218 177.142 175.800 0.205 0.000 1.111 96 F CA -0.528 57.629 58.000 0.261 0.000 1.405 96 F CB 0.503 39.738 39.000 0.391 0.000 1.121 96 F HN 0.403 nan 8.300 nan 0.000 0.603 97 G N -0.291 108.732 108.800 0.372 0.000 2.563 97 G HA2 0.567 4.527 3.960 -0.001 0.000 0.302 97 G HA3 0.567 4.527 3.960 -0.001 0.000 0.302 97 G C -1.971 173.037 174.900 0.180 0.000 1.301 97 G CA -0.736 44.499 45.100 0.226 0.000 0.965 97 G HN -0.093 nan 8.290 nan 0.000 0.480 98 V N 0.599 120.589 119.914 0.127 0.000 2.891 98 V HA 0.730 4.850 4.120 -0.001 0.000 0.304 98 V C -1.876 174.290 176.094 0.120 0.000 1.171 98 V CA -0.717 61.662 62.300 0.132 0.000 0.943 98 V CB 2.131 33.990 31.823 0.060 0.000 1.037 98 V HN 0.767 nan 8.190 nan 0.000 0.427 99 Q N 5.236 125.157 119.800 0.202 0.000 2.281 99 Q HA 0.429 4.769 4.340 -0.001 0.000 0.263 99 Q C -1.329 174.906 176.000 0.391 0.000 0.989 99 Q CA -0.231 55.722 55.803 0.251 0.000 0.852 99 Q CB 2.471 31.384 28.738 0.292 0.000 1.337 99 Q HN 0.727 nan 8.270 nan 0.000 0.418 100 F N 1.719 121.797 119.950 0.214 0.000 2.410 100 F HA 0.126 4.653 4.527 -0.001 0.000 0.334 100 F C 1.297 177.005 175.800 -0.153 0.000 1.134 100 F CA -0.086 58.042 58.000 0.215 0.000 1.227 100 F CB 0.659 39.859 39.000 0.335 0.000 1.194 100 F HN 0.416 nan 8.300 nan 0.000 0.571 101 N N 2.543 121.054 118.700 -0.315 0.000 2.439 101 N HA 0.012 4.752 4.740 -0.001 0.000 0.243 101 N C -0.075 175.339 175.510 -0.160 0.000 1.088 101 N CA -0.300 52.148 53.050 -1.003 0.000 0.940 101 N CB 0.087 37.574 38.487 -1.668 0.000 1.180 101 N HN 0.428 nan 8.380 nan 0.000 0.505 102 W N 2.009 123.137 121.300 -0.286 0.000 3.077 102 W HA 0.095 4.755 4.660 -0.001 0.000 0.245 102 W C 1.102 177.403 176.519 -0.363 0.000 1.316 102 W CA -0.063 57.111 57.345 -0.286 0.000 1.537 102 W CB -0.453 28.851 29.460 -0.260 0.000 1.131 102 W HN 0.704 nan 8.180 nan 0.000 0.695 103 H N -0.528 118.566 119.070 0.040 0.000 2.544 103 H HA 0.056 4.611 4.556 -0.001 0.000 0.269 103 H C 1.223 176.497 175.328 -0.090 0.000 0.970 103 H CA 0.947 56.992 56.048 -0.006 0.000 1.219 103 H CB -0.272 29.531 29.762 0.068 0.000 1.421 103 H HN -0.083 nan 8.280 nan 0.000 0.555 104 S N 2.234 117.922 115.700 -0.020 0.000 2.552 104 S HA 0.045 4.515 4.470 -0.001 0.000 0.289 104 S C 0.494 175.053 174.600 -0.068 0.000 1.304 104 S CA -0.741 57.422 58.200 -0.062 0.000 1.063 104 S CB 0.977 64.129 63.200 -0.080 0.000 0.848 104 S HN 0.412 nan 8.310 nan 0.000 0.499 105 K N 1.876 122.234 120.400 -0.070 0.000 2.138 105 K HA 0.237 4.556 4.320 -0.001 0.000 0.251 105 K C 0.086 176.647 176.600 -0.065 0.000 1.015 105 K CA -0.726 55.518 56.287 -0.072 0.000 0.917 105 K CB 0.491 32.950 32.500 -0.067 0.000 1.021 105 K HN 0.749 nan 8.250 nan 0.000 0.485 106 E N -0.058 120.104 120.200 -0.063 0.000 2.502 106 E HA -0.044 4.305 4.350 -0.001 0.000 0.261 106 E C 0.621 177.197 176.600 -0.041 0.000 0.974 106 E CA 1.382 57.751 56.400 -0.052 0.000 0.936 106 E CB -0.071 29.604 29.700 -0.041 0.000 0.926 106 E HN 0.844 nan 8.360 nan 0.000 0.459 107 G N 4.044 112.823 108.800 -0.036 0.000 2.284 107 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.230 107 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.230 107 G C -0.049 174.833 174.900 -0.031 0.000 1.021 107 G CA 0.163 45.245 45.100 -0.029 0.000 0.619 107 G HN 0.640 nan 8.290 nan 0.000 0.510 108 D N 2.939 123.317 120.400 -0.037 0.000 2.339 108 D HA 0.486 5.126 4.640 -0.001 0.000 0.245 108 D C -1.472 174.805 176.300 -0.037 0.000 1.115 108 D CA -0.900 53.078 54.000 -0.037 0.000 0.917 108 D CB 0.836 41.610 40.800 -0.044 0.000 1.192 108 D HN 0.262 nan 8.370 nan 0.000 0.428 109 P HA 0.004 nan 4.420 nan 0.000 0.266 109 P C -0.385 176.916 177.300 0.002 0.000 1.195 109 P CA 0.019 63.082 63.100 -0.061 0.000 0.768 109 P CB 0.495 32.138 31.700 -0.095 0.000 0.838 110 L N 3.377 124.634 121.223 0.057 0.000 2.369 110 L HA 0.234 4.573 4.340 -0.001 0.000 0.279 110 L C 0.824 177.893 176.870 0.333 0.000 1.108 110 L CA -0.563 54.411 54.840 0.222 0.000 0.852 110 L CB 0.452 42.667 42.059 0.260 0.000 1.169 110 L HN 0.233 nan 8.230 nan 0.000 0.452 111 V N 1.580 121.663 119.914 0.282 0.000 2.769 111 V HA 0.765 4.885 4.120 -0.001 0.000 0.312 111 V C -0.614 175.565 176.094 0.141 0.000 1.061 111 V CA -0.768 61.617 62.300 0.141 0.000 0.931 111 V CB 1.737 33.554 31.823 -0.009 0.000 1.010 111 V HN 0.567 nan 8.190 nan 0.000 0.433 112 F N 1.536 121.461 119.950 -0.041 0.000 2.613 112 F HA 1.032 5.558 4.527 -0.001 0.000 0.314 112 F C -0.306 175.631 175.800 0.229 0.000 1.075 112 F CA -0.924 57.015 58.000 -0.102 0.000 0.945 112 F CB 1.376 39.881 39.000 -0.825 0.000 1.310 112 F HN 0.888 nan 8.300 nan 0.000 0.467 113 A N 1.218 124.351 122.820 0.522 0.000 2.355 113 A HA 0.839 5.159 4.320 -0.001 0.000 0.324 113 A C -0.557 177.236 177.584 0.348 0.000 1.117 113 A CA -0.302 51.923 52.037 0.313 0.000 0.785 113 A CB 1.166 20.220 19.000 0.089 0.000 1.254 113 A HN 1.186 nan 8.150 nan 0.000 0.453 114 T N -1.211 113.526 114.554 0.305 0.000 2.887 114 T HA 0.763 5.113 4.350 -0.001 0.000 0.288 114 T C -0.405 174.415 174.700 0.201 0.000 1.021 114 T CA -0.228 62.056 62.100 0.307 0.000 1.000 114 T CB 1.056 70.175 68.868 0.417 0.000 1.034 114 T HN 1.918 nan 8.240 nan 0.000 0.467 115 V N -1.616 118.422 119.914 0.207 0.000 2.888 115 V HA 1.041 5.161 4.120 -0.001 0.000 0.309 115 V C -0.193 176.065 176.094 0.273 0.000 1.114 115 V CA -0.328 62.087 62.300 0.192 0.000 0.940 115 V CB 1.301 33.184 31.823 0.100 0.000 1.021 115 V HN 1.643 nan 8.190 nan 0.000 0.426 116 G N 0.694 109.641 108.800 0.244 0.000 2.473 116 G HA2 0.628 4.587 3.960 -0.001 0.000 0.298 116 G HA3 0.628 4.587 3.960 -0.001 0.000 0.298 116 G C -0.488 174.415 174.900 0.004 0.000 1.575 116 G CA 0.708 45.903 45.100 0.157 0.000 0.846 116 G HN 2.064 nan 8.290 nan 0.000 0.585 117 S N -0.204 115.429 115.700 -0.110 0.000 3.525 117 S HA -0.297 4.173 4.470 -0.001 0.000 0.629 117 S C 1.240 175.678 174.600 -0.271 0.000 2.621 117 S CA 1.999 60.079 58.200 -0.200 0.000 3.752 117 S CB -0.964 62.116 63.200 -0.201 0.000 0.260 117 S HN 2.304 nan 8.310 nan 0.000 1.214 118 N N 1.780 120.332 118.700 -0.247 0.000 2.320 118 N HA 0.201 4.941 4.740 -0.001 0.000 0.237 118 N C -0.303 175.268 175.510 0.101 0.000 1.129 118 N CA -0.244 52.660 53.050 -0.243 0.000 0.854 118 N CB -0.255 38.096 38.487 -0.226 0.000 1.083 118 N HN 0.364 nan 8.380 nan 0.000 0.504 119 R N -0.013 120.573 120.500 0.144 0.000 2.711 119 R HA 0.603 4.942 4.340 -0.001 0.000 0.284 119 R C -0.850 175.600 176.300 0.250 0.000 0.968 119 R CA -0.937 55.253 56.100 0.150 0.000 0.924 119 R CB 2.045 32.253 30.300 -0.154 0.000 1.162 119 R HN -0.084 nan 8.270 nan 0.000 0.465 120 V N 1.753 121.781 119.914 0.190 0.000 2.567 120 V HA 0.412 4.531 4.120 -0.001 0.000 0.298 120 V C -0.610 175.507 176.094 0.038 0.000 1.047 120 V CA -0.625 61.696 62.300 0.035 0.000 0.880 120 V CB 2.201 33.919 31.823 -0.174 0.000 1.009 120 V HN 0.799 nan 8.190 nan 0.000 0.429 121 T N 5.801 120.370 114.554 0.026 0.000 2.876 121 T HA 0.650 4.999 4.350 -0.001 0.000 0.289 121 T C -0.768 173.821 174.700 -0.185 0.000 1.014 121 T CA -0.434 61.613 62.100 -0.090 0.000 0.986 121 T CB 2.047 70.880 68.868 -0.059 0.000 1.021 121 T HN 0.492 nan 8.240 nan 0.000 0.458 122 L N 3.286 124.301 121.223 -0.346 0.000 2.322 122 L HA 0.687 5.027 4.340 -0.001 0.000 0.281 122 L C -1.621 174.891 176.870 -0.596 0.000 1.014 122 L CA -0.793 53.874 54.840 -0.287 0.000 0.815 122 L CB 0.899 42.910 42.059 -0.079 0.000 1.247 122 L HN 0.695 nan 8.230 nan 0.000 0.421 123 Y N 2.230 122.244 120.300 -0.477 0.000 2.570 123 Y HA 0.486 5.035 4.550 -0.001 0.000 0.345 123 Y C -0.493 175.169 175.900 -0.398 0.000 1.014 123 Y CA -0.786 56.992 58.100 -0.537 0.000 1.063 123 Y CB 1.921 39.812 38.460 -0.950 0.000 1.272 123 Y HN 0.466 nan 8.280 nan 0.000 0.477 124 E N 0.830 121.060 120.200 0.050 0.000 2.199 124 E HA 0.515 4.864 4.350 -0.001 0.000 0.265 124 E C -1.620 175.137 176.600 0.263 0.000 0.882 124 E CA -0.605 55.878 56.400 0.139 0.000 0.759 124 E CB 1.038 30.871 29.700 0.221 0.000 1.148 124 E HN 0.694 nan 8.360 nan 0.000 0.412 125 C N 3.749 123.186 119.300 0.229 0.000 2.435 125 C HA 0.463 4.923 4.460 -0.001 0.000 0.375 125 C C -0.066 174.945 174.990 0.035 0.000 1.281 125 C CA -0.369 58.806 59.018 0.262 0.000 1.963 125 C CB -0.797 27.157 27.740 0.357 0.000 2.490 125 C HN 0.776 nan 8.230 nan 0.000 0.557 126 H N -0.244 118.903 119.070 0.129 0.000 2.927 126 H HA 0.520 5.075 4.556 -0.001 0.000 0.316 126 H C 0.387 175.763 175.328 0.079 0.000 1.403 126 H CA -0.162 55.940 56.048 0.090 0.000 1.288 126 H CB 0.865 30.668 29.762 0.068 0.000 1.944 126 H HN 0.652 nan 8.280 nan 0.000 0.629 127 S N -0.163 115.653 115.700 0.194 0.000 2.587 127 S HA -0.007 4.463 4.470 -0.001 0.000 0.260 127 S C 0.034 174.696 174.600 0.103 0.000 1.353 127 S CA -0.333 57.937 58.200 0.117 0.000 0.995 127 S CB 0.221 63.475 63.200 0.091 0.000 0.912 127 S HN 0.767 nan 8.310 nan 0.000 0.568 128 Q N -0.103 119.740 119.800 0.072 0.000 2.453 128 Q HA -0.165 4.175 4.340 -0.001 0.000 0.294 128 Q C 0.982 177.015 176.000 0.055 0.000 1.295 128 Q CA 0.645 56.480 55.803 0.054 0.000 0.853 128 Q CB -2.347 26.417 28.738 0.043 0.000 1.193 128 Q HN 1.752 nan 8.270 nan 0.000 0.461 129 G N -0.022 108.819 108.800 0.069 0.000 2.200 129 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.267 129 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.267 129 G C 0.022 174.966 174.900 0.072 0.000 0.993 129 G CA 0.721 45.860 45.100 0.065 0.000 0.701 129 G HN 0.612 nan 8.290 nan 0.000 0.524 130 E N -0.203 120.056 120.200 0.099 0.000 2.414 130 E HA 0.353 4.703 4.350 -0.001 0.000 0.263 130 E C 0.235 176.931 176.600 0.160 0.000 1.000 130 E CA -0.237 56.225 56.400 0.103 0.000 0.914 130 E CB 0.143 29.903 29.700 0.099 0.000 0.948 130 E HN 0.368 nan 8.360 nan 0.000 0.444 131 I N 5.489 126.133 120.570 0.122 0.000 2.464 131 I HA 0.275 4.445 4.170 -0.001 0.000 0.277 131 I C 0.142 176.366 176.117 0.179 0.000 1.040 131 I CA -0.477 60.922 61.300 0.165 0.000 1.153 131 I CB 1.170 39.209 38.000 0.066 0.000 1.274 131 I HN 0.344 nan 8.210 nan 0.000 0.469 132 R N 4.099 124.727 120.500 0.213 0.000 2.308 132 R HA 0.391 4.731 4.340 -0.001 0.000 0.305 132 R C -0.598 175.792 176.300 0.149 0.000 1.053 132 R CA -0.935 55.245 56.100 0.133 0.000 0.957 132 R CB 1.417 31.741 30.300 0.041 0.000 1.022 132 R HN 0.387 nan 8.270 nan 0.000 0.461 133 L N 4.552 125.818 121.223 0.073 0.000 2.410 133 L HA 0.064 4.403 4.340 -0.001 0.000 0.273 133 L C 0.229 177.032 176.870 -0.112 0.000 1.152 133 L CA 0.784 55.561 54.840 -0.105 0.000 0.855 133 L CB 0.735 42.740 42.059 -0.090 0.000 1.129 133 L HN 0.765 nan 8.230 nan 0.000 0.463 134 L N 2.460 123.572 121.223 -0.185 0.000 2.445 134 L HA 0.337 4.677 4.340 -0.001 0.000 0.207 134 L C 0.313 177.132 176.870 -0.085 0.000 1.053 134 L CA 0.221 55.005 54.840 -0.094 0.000 0.841 134 L CB 0.196 42.215 42.059 -0.066 0.000 1.074 134 L HN 0.669 nan 8.230 nan 0.000 0.479 135 Q N -0.795 118.925 119.800 -0.133 0.000 2.776 135 Q HA 0.325 4.664 4.340 -0.001 0.000 0.289 135 Q C -1.649 174.287 176.000 -0.107 0.000 0.912 135 Q CA -0.129 55.626 55.803 -0.080 0.000 0.789 135 Q CB 2.453 31.176 28.738 -0.026 0.000 1.498 135 Q HN 0.185 nan 8.270 nan 0.000 0.408 136 S N 0.141 115.814 115.700 -0.045 0.000 2.556 136 S HA 0.766 5.236 4.470 -0.001 0.000 0.271 136 S C -1.703 172.941 174.600 0.073 0.000 1.135 136 S CA -0.671 57.519 58.200 -0.016 0.000 0.858 136 S CB 2.013 65.192 63.200 -0.035 0.000 1.114 136 S HN 0.580 nan 8.310 nan 0.000 0.468 137 Y N 1.201 121.470 120.300 -0.052 0.000 2.406 137 Y HA 0.695 5.245 4.550 -0.001 0.000 0.340 137 Y C -1.782 174.118 175.900 -0.000 0.000 0.975 137 Y CA -0.865 57.215 58.100 -0.033 0.000 1.056 137 Y CB 1.826 40.252 38.460 -0.057 0.000 1.210 137 Y HN 0.715 nan 8.280 nan 0.000 0.448 138 V N 6.124 125.755 119.914 -0.471 0.000 2.409 138 V HA 0.202 4.321 4.120 -0.001 0.000 0.290 138 V C -0.508 175.231 176.094 -0.590 0.000 1.017 138 V CA -1.068 61.036 62.300 -0.326 0.000 0.841 138 V CB 1.367 33.079 31.823 -0.185 0.000 1.003 138 V HN 0.812 nan 8.190 nan 0.000 0.426 139 D N 3.318 123.507 120.400 -0.353 0.000 2.424 139 D HA 0.203 4.843 4.640 -0.001 0.000 0.244 139 D C 1.166 177.354 176.300 -0.186 0.000 1.134 139 D CA 0.515 54.383 54.000 -0.220 0.000 0.881 139 D CB 2.193 43.069 40.800 0.128 0.000 1.191 139 D HN 0.641 nan 8.370 nan 0.000 0.445 140 A N 3.601 126.326 122.820 -0.158 0.000 2.070 140 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 140 A C 1.026 178.545 177.584 -0.108 0.000 1.159 140 A CA 0.743 52.706 52.037 -0.124 0.000 0.656 140 A CB 0.007 18.949 19.000 -0.098 0.000 0.800 140 A HN 0.543 nan 8.150 nan 0.000 0.453 141 D N 0.089 120.423 120.400 -0.111 0.000 2.453 141 D HA 0.479 5.118 4.640 -0.001 0.000 0.223 141 D C 1.075 177.282 176.300 -0.154 0.000 1.183 141 D CA 0.434 54.358 54.000 -0.126 0.000 0.933 141 D CB 0.746 41.464 40.800 -0.137 0.000 1.038 141 D HN 0.149 nan 8.370 nan 0.000 0.513 142 A N 3.713 126.455 122.820 -0.130 0.000 2.125 142 A HA -0.128 4.191 4.320 -0.001 0.000 0.219 142 A C 1.441 178.936 177.584 -0.149 0.000 1.156 142 A CA 0.873 52.832 52.037 -0.130 0.000 0.671 142 A CB 0.083 19.026 19.000 -0.095 0.000 0.794 142 A HN 0.477 nan 8.150 nan 0.000 0.459 143 D N -0.462 119.844 120.400 -0.156 0.000 2.339 143 D HA 0.075 4.715 4.640 -0.001 0.000 0.217 143 D C 0.589 176.749 176.300 -0.233 0.000 1.050 143 D CA 0.167 54.069 54.000 -0.162 0.000 0.856 143 D CB 0.068 40.792 40.800 -0.127 0.000 0.922 143 D HN 0.599 nan 8.370 nan 0.000 0.518 144 E N 1.301 121.313 120.200 -0.313 0.000 2.404 144 E HA 0.081 4.431 4.350 -0.001 0.000 0.261 144 E C -0.387 175.886 176.600 -0.544 0.000 1.074 144 E CA -0.145 55.966 56.400 -0.482 0.000 0.917 144 E CB 0.476 29.767 29.700 -0.681 0.000 0.965 144 E HN -0.228 nan 8.360 nan 0.000 0.433 145 N N 3.750 122.078 118.700 -0.619 0.000 2.648 145 N HA 0.186 4.925 4.740 -0.001 0.000 0.261 145 N C -1.692 173.424 175.510 -0.656 0.000 1.138 145 N CA -0.449 52.276 53.050 -0.542 0.000 0.804 145 N CB -0.016 38.233 38.487 -0.398 0.000 1.237 145 N HN 0.402 nan 8.380 nan 0.000 0.532 146 F N 2.101 121.880 119.950 -0.285 0.000 2.538 146 F HA 0.081 4.607 4.527 -0.001 0.000 0.371 146 F C 1.183 176.968 175.800 -0.025 0.000 1.087 146 F CA 0.064 57.944 58.000 -0.200 0.000 1.250 146 F CB 0.760 39.715 39.000 -0.075 0.000 1.110 146 F HN 0.541 nan 8.300 nan 0.000 0.570 147 Y N 0.308 120.752 120.300 0.240 0.000 2.535 147 Y HA 0.126 4.675 4.550 -0.001 0.000 0.266 147 Y C 1.228 177.356 175.900 0.380 0.000 1.088 147 Y CA -0.181 58.106 58.100 0.312 0.000 1.285 147 Y CB 1.120 39.694 38.460 0.189 0.000 1.166 147 Y HN 0.581 nan 8.280 nan 0.000 0.525 148 T N -0.579 114.208 114.554 0.389 0.000 2.769 148 T HA 0.528 4.878 4.350 -0.001 0.000 0.306 148 T C -1.849 172.898 174.700 0.079 0.000 1.400 148 T CA -0.540 61.705 62.100 0.242 0.000 1.007 148 T CB 1.033 70.044 68.868 0.238 0.000 1.392 148 T HN 0.235 nan 8.240 nan 0.000 0.500 149 C N 1.052 120.369 119.300 0.028 0.000 3.241 149 C HA 1.054 5.513 4.460 -0.001 0.000 0.312 149 C C -0.909 174.068 174.990 -0.021 0.000 1.350 149 C CA -0.440 58.531 59.018 -0.079 0.000 1.415 149 C CB 0.655 28.276 27.740 -0.197 0.000 1.770 149 C HN 1.373 nan 8.230 nan 0.000 0.466 150 A N 0.255 123.065 122.820 -0.016 0.000 2.517 150 A HA 0.760 5.079 4.320 -0.001 0.000 0.297 150 A C -1.676 176.053 177.584 0.242 0.000 1.050 150 A CA -0.318 51.836 52.037 0.194 0.000 0.694 150 A CB 0.563 19.754 19.000 0.318 0.000 1.277 150 A HN 0.951 nan 8.150 nan 0.000 0.400 151 W N 0.818 122.252 121.300 0.223 0.000 2.375 151 W HA 0.716 5.375 4.660 -0.001 0.000 0.336 151 W C 0.860 177.334 176.519 -0.074 0.000 1.160 151 W CA 0.556 57.972 57.345 0.118 0.000 1.266 151 W CB 2.039 31.599 29.460 0.168 0.000 1.195 151 W HN 0.867 nan 8.180 nan 0.000 0.599 152 T N 0.472 115.011 114.554 -0.025 0.000 2.630 152 T HA 0.551 4.901 4.350 -0.001 0.000 0.300 152 T C -2.018 172.532 174.700 -0.250 0.000 1.261 152 T CA -0.576 61.212 62.100 -0.520 0.000 1.060 152 T CB 0.468 68.402 68.868 -1.557 0.000 1.670 152 T HN 0.337 nan 8.240 nan 0.000 0.473 153 Y N -0.244 119.832 120.300 -0.373 0.000 2.609 153 Y HA 0.713 5.263 4.550 -0.000 0.000 0.336 153 Y C -1.176 174.660 175.900 -0.105 0.000 1.129 153 Y CA -1.373 56.621 58.100 -0.177 0.000 1.040 153 Y CB 0.789 39.119 38.460 -0.217 0.000 1.310 153 Y HN 0.452 nan 8.280 nan 0.000 0.460 154 D N 1.529 122.020 120.400 0.153 0.000 2.336 154 D HA 0.096 4.735 4.640 -0.001 0.000 0.249 154 D C 1.044 177.470 176.300 0.210 0.000 1.213 154 D CA 0.610 54.665 54.000 0.093 0.000 0.870 154 D CB 1.510 42.362 40.800 0.086 0.000 1.076 154 D HN 0.753 nan 8.370 nan 0.000 0.483 155 S N 3.504 119.283 115.700 0.132 0.000 2.474 155 S HA -0.130 4.340 4.470 -0.001 0.000 0.235 155 S C 1.247 175.931 174.600 0.141 0.000 0.997 155 S CA 0.385 58.718 58.200 0.222 0.000 0.949 155 S CB -0.013 63.265 63.200 0.130 0.000 0.766 155 S HN 0.433 nan 8.310 nan 0.000 0.517 156 N N 1.620 120.379 118.700 0.098 0.000 2.409 156 N HA 0.009 4.749 4.740 -0.001 0.000 0.179 156 N C 1.444 176.993 175.510 0.065 0.000 1.032 156 N CA 1.677 54.767 53.050 0.066 0.000 0.898 156 N CB 0.008 38.524 38.487 0.047 0.000 0.971 156 N HN 0.858 nan 8.380 nan 0.000 0.441 157 T N -5.089 109.519 114.554 0.091 0.000 3.087 157 T HA 0.202 4.552 4.350 -0.001 0.000 0.283 157 T C 0.392 175.153 174.700 0.102 0.000 0.956 157 T CA -0.095 62.058 62.100 0.088 0.000 0.894 157 T CB 0.119 69.042 68.868 0.093 0.000 1.160 157 T HN -0.104 nan 8.240 nan 0.000 0.532 158 S N 1.546 117.317 115.700 0.118 0.000 3.587 158 S HA -0.172 4.298 4.470 -0.001 0.000 0.337 158 S C -0.119 174.524 174.600 0.071 0.000 1.119 158 S CA 0.627 58.848 58.200 0.035 0.000 0.976 158 S CB -2.058 61.102 63.200 -0.067 0.000 0.922 158 S HN 0.925 nan 8.310 nan 0.000 0.503 159 H N 2.212 121.320 119.070 0.064 0.000 2.489 159 H HA 0.385 4.941 4.556 -0.001 0.000 0.322 159 H C -2.473 172.919 175.328 0.108 0.000 1.091 159 H CA -1.660 54.426 56.048 0.063 0.000 1.291 159 H CB 1.303 31.097 29.762 0.053 0.000 1.436 159 H HN 0.109 nan 8.280 nan 0.000 0.480 160 P HA 0.118 nan 4.420 nan 0.000 0.269 160 P C -0.653 176.873 177.300 0.377 0.000 1.209 160 P CA -0.039 63.212 63.100 0.251 0.000 0.776 160 P CB 1.559 33.368 31.700 0.182 0.000 0.876 161 L N 1.896 123.282 121.223 0.271 0.000 2.393 161 L HA 0.558 4.897 4.340 -0.001 0.000 0.260 161 L C -0.479 176.394 176.870 0.006 0.000 1.002 161 L CA -1.182 53.730 54.840 0.121 0.000 0.818 161 L CB 2.259 44.333 42.059 0.024 0.000 1.369 161 L HN 0.231 nan 8.230 nan 0.000 0.412 162 L N 1.991 123.116 121.223 -0.163 0.000 2.376 162 L HA 0.809 5.149 4.340 -0.001 0.000 0.275 162 L C -0.476 176.257 176.870 -0.228 0.000 0.987 162 L CA -0.108 54.499 54.840 -0.387 0.000 0.828 162 L CB 1.653 43.260 42.059 -0.753 0.000 1.249 162 L HN 0.653 nan 8.230 nan 0.000 0.409 163 A N 4.906 127.690 122.820 -0.060 0.000 2.301 163 A HA 0.791 5.110 4.320 -0.001 0.000 0.312 163 A C -0.742 176.736 177.584 -0.176 0.000 1.182 163 A CA -0.105 51.918 52.037 -0.024 0.000 0.826 163 A CB 1.035 20.138 19.000 0.172 0.000 1.134 163 A HN 1.172 nan 8.150 nan 0.000 0.501 164 V N -1.337 118.421 119.914 -0.260 0.000 3.007 164 V HA 1.029 5.149 4.120 -0.001 0.000 0.311 164 V C -0.278 175.706 176.094 -0.183 0.000 1.120 164 V CA -0.218 61.863 62.300 -0.366 0.000 0.980 164 V CB 1.147 32.456 31.823 -0.856 0.000 1.033 164 V HN 2.288 nan 8.190 nan 0.000 0.429 165 A N 1.092 123.903 122.820 -0.014 0.000 2.597 165 A HA 1.039 5.359 4.320 -0.001 0.000 0.292 165 A C -0.164 177.536 177.584 0.193 0.000 1.057 165 A CA 0.067 52.194 52.037 0.151 0.000 0.674 165 A CB 1.172 20.211 19.000 0.065 0.000 1.278 165 A HN 2.463 nan 8.150 nan 0.000 0.416 166 G N -0.696 108.106 108.800 0.003 0.000 2.635 166 G HA2 0.561 4.521 3.960 -0.001 0.000 0.194 166 G HA3 0.561 4.521 3.960 -0.001 0.000 0.194 166 G C 1.124 175.677 174.900 -0.579 0.000 1.198 166 G CA 1.094 45.926 45.100 -0.447 0.000 0.972 166 G HN 1.887 nan 8.290 nan 0.000 0.520 167 S N -0.076 115.060 115.700 -0.940 0.000 2.400 167 S HA -0.176 4.293 4.470 -0.001 0.000 0.232 167 S C 2.131 176.579 174.600 -0.254 0.000 1.025 167 S CA 1.931 59.840 58.200 -0.484 0.000 0.993 167 S CB -0.254 62.699 63.200 -0.411 0.000 0.808 167 S HN 0.509 nan 8.310 nan 0.000 0.478 168 R N 2.069 122.411 120.500 -0.264 0.000 2.152 168 R HA 0.092 4.432 4.340 -0.001 0.000 0.232 168 R C 1.667 177.916 176.300 -0.086 0.000 1.117 168 R CA 1.159 57.160 56.100 -0.164 0.000 0.981 168 R CB -1.214 28.982 30.300 -0.175 0.000 0.870 168 R HN 0.773 nan 8.270 nan 0.000 0.451 169 G N -0.483 108.278 108.800 -0.066 0.000 2.136 169 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.242 169 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.242 169 G C 0.049 174.987 174.900 0.064 0.000 0.989 169 G CA 0.315 45.424 45.100 0.015 0.000 0.682 169 G HN 0.423 nan 8.290 nan 0.000 0.522 170 I N 0.452 121.040 120.570 0.029 0.000 2.474 170 I HA 0.684 4.853 4.170 -0.001 0.000 0.294 170 I C 0.061 176.202 176.117 0.039 0.000 1.005 170 I CA -1.726 59.595 61.300 0.035 0.000 1.113 170 I CB 1.249 39.241 38.000 -0.013 0.000 1.289 170 I HN 0.037 nan 8.210 nan 0.000 0.436 171 I N 7.408 127.981 120.570 0.004 0.000 2.331 171 I HA 0.401 4.570 4.170 -0.001 0.000 0.292 171 I C -0.107 175.991 176.117 -0.032 0.000 0.998 171 I CA -0.512 60.773 61.300 -0.025 0.000 1.267 171 I CB 0.937 38.874 38.000 -0.105 0.000 1.386 171 I HN 0.488 nan 8.210 nan 0.000 0.476 172 R N 6.323 126.791 120.500 -0.053 0.000 2.494 172 R HA 0.580 4.919 4.340 -0.001 0.000 0.305 172 R C -1.061 175.158 176.300 -0.135 0.000 0.959 172 R CA -0.965 55.079 56.100 -0.093 0.000 0.864 172 R CB 2.275 32.520 30.300 -0.092 0.000 1.159 172 R HN 0.425 nan 8.270 nan 0.000 0.446 173 I N 5.337 125.838 120.570 -0.114 0.000 2.312 173 I HA 0.347 4.517 4.170 -0.001 0.000 0.290 173 I C 0.190 176.225 176.117 -0.136 0.000 1.008 173 I CA -0.509 60.743 61.300 -0.080 0.000 1.226 173 I CB 1.020 39.021 38.000 0.001 0.000 1.371 173 I HN 0.509 nan 8.210 nan 0.000 0.468 174 I N 5.756 126.209 120.570 -0.195 0.000 2.441 174 I HA 0.273 4.443 4.170 -0.001 0.000 0.295 174 I C 0.498 176.545 176.117 -0.116 0.000 0.994 174 I CA -0.775 60.397 61.300 -0.214 0.000 1.144 174 I CB 1.741 39.493 38.000 -0.414 0.000 1.314 174 I HN 0.461 nan 8.210 nan 0.000 0.445 175 N N 8.566 127.233 118.700 -0.054 0.000 2.401 175 N HA 0.157 4.897 4.740 -0.001 0.000 0.255 175 N C -1.702 173.850 175.510 0.071 0.000 1.110 175 N CA -2.011 51.058 53.050 0.031 0.000 0.949 175 N CB 1.304 39.782 38.487 -0.014 0.000 1.110 175 N HN 0.339 nan 8.380 nan 0.000 0.490 176 P HA -0.071 nan 4.420 nan 0.000 0.228 176 P C 1.205 178.573 177.300 0.114 0.000 1.151 176 P CA 0.869 64.027 63.100 0.097 0.000 0.770 176 P CB 0.521 32.334 31.700 0.188 0.000 0.786 177 I N 0.047 120.712 120.570 0.158 0.000 2.628 177 I HA -0.070 4.099 4.170 -0.001 0.000 0.255 177 I C 2.235 178.406 176.117 0.090 0.000 1.119 177 I CA 1.815 63.188 61.300 0.121 0.000 1.448 177 I CB -0.638 37.464 38.000 0.170 0.000 1.133 177 I HN 0.038 nan 8.210 nan 0.000 0.438 178 T N -2.810 111.799 114.554 0.092 0.000 3.022 178 T HA 0.128 4.478 4.350 -0.001 0.000 0.250 178 T C 1.050 175.788 174.700 0.063 0.000 1.060 178 T CA -0.215 61.922 62.100 0.061 0.000 1.013 178 T CB 0.316 69.213 68.868 0.048 0.000 0.982 178 T HN 0.089 nan 8.240 nan 0.000 0.508 179 M N 1.376 121.019 119.600 0.072 0.000 2.360 179 M HA -0.120 4.360 4.480 -0.001 0.000 0.202 179 M C -0.944 175.462 176.300 0.176 0.000 0.390 179 M CA 0.629 55.994 55.300 0.109 0.000 0.470 179 M CB -2.040 30.637 32.600 0.129 0.000 1.637 179 M HN 0.477 nan 8.290 nan 0.000 0.885 180 Q N -0.539 119.319 119.800 0.097 0.000 2.309 180 Q HA 0.430 4.769 4.340 -0.001 0.000 0.264 180 Q C 0.036 176.070 176.000 0.056 0.000 1.008 180 Q CA -0.315 55.547 55.803 0.099 0.000 0.853 180 Q CB 2.531 31.294 28.738 0.043 0.000 1.314 180 Q HN 0.525 nan 8.270 nan 0.000 0.448 181 C N 4.666 124.023 119.300 0.094 0.000 2.482 181 C HA 0.349 4.809 4.460 -0.001 0.000 0.378 181 C C 1.832 176.815 174.990 -0.011 0.000 1.284 181 C CA -0.384 58.641 59.018 0.013 0.000 1.826 181 C CB -1.511 26.270 27.740 0.069 0.000 2.473 181 C HN 0.929 nan 8.230 nan 0.000 0.562 182 I N 2.516 123.056 120.570 -0.050 0.000 3.265 182 I HA 0.356 4.526 4.170 -0.001 0.000 0.282 182 I C 0.446 176.510 176.117 -0.088 0.000 1.207 182 I CA 0.342 61.607 61.300 -0.057 0.000 1.449 182 I CB -0.263 37.698 38.000 -0.065 0.000 1.121 182 I HN 0.546 nan 8.210 nan 0.000 0.442 183 K N 0.855 121.174 120.400 -0.134 0.000 2.536 183 K HA 0.508 4.828 4.320 -0.001 0.000 0.269 183 K C -1.462 174.924 176.600 -0.358 0.000 0.965 183 K CA -0.748 55.367 56.287 -0.287 0.000 0.860 183 K CB 1.937 34.239 32.500 -0.330 0.000 1.423 183 K HN 0.300 nan 8.250 nan 0.000 0.438 184 H N -1.422 117.260 119.070 -0.647 0.000 3.012 184 H HA 0.547 5.102 4.556 -0.001 0.000 0.367 184 H C -1.853 172.902 175.328 -0.955 0.000 1.211 184 H CA -0.820 54.863 56.048 -0.608 0.000 1.139 184 H CB 0.952 30.538 29.762 -0.294 0.000 1.838 184 H HN 0.525 nan 8.280 nan 0.000 0.550 185 Y N 1.503 121.679 120.300 -0.206 0.000 2.373 185 Y HA 0.559 5.109 4.550 -0.001 0.000 0.336 185 Y C -0.972 174.789 175.900 -0.232 0.000 0.979 185 Y CA -1.124 56.696 58.100 -0.466 0.000 1.080 185 Y CB 2.289 40.016 38.460 -1.221 0.000 1.190 185 Y HN 0.566 nan 8.280 nan 0.000 0.446 186 V N 1.795 121.772 119.914 0.104 0.000 2.769 186 V HA 0.870 4.990 4.120 -0.001 0.000 0.312 186 V C 0.276 176.535 176.094 0.275 0.000 1.061 186 V CA 0.058 62.461 62.300 0.170 0.000 0.931 186 V CB 1.585 33.507 31.823 0.165 0.000 1.010 186 V HN 1.040 nan 8.190 nan 0.000 0.433 187 G N 1.040 109.991 108.800 0.252 0.000 4.081 187 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.192 187 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.192 187 G C 0.146 175.122 174.900 0.127 0.000 0.917 187 G CA -0.457 44.768 45.100 0.208 0.000 0.915 187 G HN 0.585 nan 8.290 nan 0.000 0.330 188 H N 1.163 120.356 119.070 0.205 0.000 3.038 188 H HA 0.252 4.808 4.556 -0.000 0.000 0.338 188 H C 1.673 177.034 175.328 0.055 0.000 1.041 188 H CA 1.169 57.285 56.048 0.114 0.000 1.394 188 H CB 1.427 31.264 29.762 0.126 0.000 1.357 188 H HN 0.286 nan 8.280 nan 0.000 0.600 189 G N 2.418 111.316 108.800 0.162 0.000 2.920 189 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.208 189 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.208 189 G C 0.652 175.573 174.900 0.035 0.000 1.159 189 G CA 0.211 45.348 45.100 0.062 0.000 0.784 189 G HN 0.658 nan 8.290 nan 0.000 0.535 190 N N -2.495 116.235 118.700 0.051 0.000 3.449 190 N HA 0.486 5.225 4.740 -0.001 0.000 0.312 190 N C -0.463 175.040 175.510 -0.011 0.000 1.557 190 N CA -0.580 52.473 53.050 0.005 0.000 0.864 190 N CB 0.367 38.843 38.487 -0.019 0.000 1.799 190 N HN 0.062 nan 8.380 nan 0.000 0.554 191 A N 0.660 123.466 122.820 -0.025 0.000 2.555 191 A HA 0.270 4.590 4.320 -0.001 0.000 0.233 191 A C -0.342 177.213 177.584 -0.048 0.000 1.060 191 A CA 0.533 52.554 52.037 -0.027 0.000 0.759 191 A CB -0.420 18.606 19.000 0.044 0.000 0.995 191 A HN 0.439 nan 8.150 nan 0.000 0.506 192 I N 2.239 122.792 120.570 -0.028 0.000 2.339 192 I HA 0.176 4.345 4.170 -0.001 0.000 0.290 192 I C 0.361 176.553 176.117 0.124 0.000 0.994 192 I CA -0.451 60.828 61.300 -0.035 0.000 1.191 192 I CB 1.411 39.413 38.000 0.004 0.000 1.343 192 I HN 0.690 nan 8.210 nan 0.000 0.458 193 N N 3.823 122.578 118.700 0.092 0.000 2.392 193 N HA 0.043 4.783 4.740 -0.001 0.000 0.177 193 N C 0.050 175.703 175.510 0.238 0.000 1.066 193 N CA 0.436 53.587 53.050 0.168 0.000 0.895 193 N CB 0.473 38.989 38.487 0.048 0.000 0.988 193 N HN 0.587 nan 8.380 nan 0.000 0.457 194 E N -0.210 120.074 120.200 0.140 0.000 2.380 194 E HA 0.447 4.797 4.350 -0.001 0.000 0.281 194 E C -1.912 174.727 176.600 0.065 0.000 0.999 194 E CA -0.397 56.075 56.400 0.119 0.000 0.800 194 E CB 1.162 30.910 29.700 0.079 0.000 1.228 194 E HN -0.109 nan 8.360 nan 0.000 0.436 195 L N 3.064 124.317 121.223 0.050 0.000 2.381 195 L HA 0.704 5.044 4.340 -0.001 0.000 0.268 195 L C -0.696 176.178 176.870 0.006 0.000 0.997 195 L CA -1.042 53.795 54.840 -0.004 0.000 0.818 195 L CB 1.859 43.895 42.059 -0.039 0.000 1.310 195 L HN 0.314 nan 8.230 nan 0.000 0.416 196 K N 2.600 122.992 120.400 -0.013 0.000 2.525 196 K HA 0.507 4.827 4.320 -0.001 0.000 0.254 196 K C -1.463 175.251 176.600 0.191 0.000 0.934 196 K CA -0.512 55.861 56.287 0.143 0.000 0.802 196 K CB 2.631 35.257 32.500 0.209 0.000 1.295 196 K HN 0.199 nan 8.250 nan 0.000 0.433 197 F N 0.924 121.063 119.950 0.315 0.000 2.399 197 F HA 0.222 4.749 4.527 -0.001 0.000 0.334 197 F C 1.134 176.953 175.800 0.031 0.000 1.097 197 F CA -0.536 57.607 58.000 0.238 0.000 1.076 197 F CB 0.841 39.952 39.000 0.184 0.000 1.162 197 F HN 0.523 nan 8.300 nan 0.000 0.495 198 H N 5.281 124.271 119.070 -0.132 0.000 3.038 198 H HA 0.034 4.589 4.556 -0.001 0.000 0.338 198 H C -1.516 173.679 175.328 -0.222 0.000 1.041 198 H CA -0.647 54.976 56.048 -0.709 0.000 1.394 198 H CB 0.913 30.469 29.762 -0.344 0.000 1.357 198 H HN 0.270 nan 8.280 nan 0.000 0.600 199 P HA -0.072 nan 4.420 nan 0.000 0.233 199 P C 0.439 177.782 177.300 0.070 0.000 1.167 199 P CA 0.856 63.897 63.100 -0.098 0.000 0.770 199 P CB 0.647 32.263 31.700 -0.141 0.000 0.837 200 R N -0.730 119.892 120.500 0.204 0.000 2.144 200 R HA 0.166 4.505 4.340 -0.001 0.000 0.195 200 R C 0.630 177.096 176.300 0.275 0.000 1.077 200 R CA 0.385 56.655 56.100 0.284 0.000 1.120 200 R CB -1.067 29.409 30.300 0.293 0.000 1.060 200 R HN 0.113 nan 8.270 nan 0.000 0.520 201 D N 3.704 124.294 120.400 0.317 0.000 2.396 201 D HA 0.145 4.785 4.640 -0.001 0.000 0.225 201 D C -1.570 174.777 176.300 0.079 0.000 1.121 201 D CA -2.256 51.794 54.000 0.083 0.000 0.853 201 D CB 1.857 42.598 40.800 -0.098 0.000 1.043 201 D HN -0.074 nan 8.370 nan 0.000 0.500 202 P HA -0.088 nan 4.420 nan 0.000 0.228 202 P C 0.296 177.522 177.300 -0.123 0.000 1.151 202 P CA 0.751 63.667 63.100 -0.306 0.000 0.770 202 P CB 0.395 31.450 31.700 -1.076 0.000 0.786 203 N N -0.577 118.132 118.700 0.015 0.000 2.424 203 N HA 0.075 4.814 4.740 -0.001 0.000 0.178 203 N C 0.430 176.031 175.510 0.151 0.000 1.060 203 N CA -0.032 53.072 53.050 0.090 0.000 0.901 203 N CB -0.127 38.421 38.487 0.100 0.000 0.979 203 N HN 0.152 nan 8.380 nan 0.000 0.451 204 L N 2.148 123.479 121.223 0.180 0.000 2.268 204 L HA 0.308 4.648 4.340 -0.001 0.000 0.289 204 L C -0.858 176.155 176.870 0.238 0.000 1.064 204 L CA -0.568 54.371 54.840 0.165 0.000 0.824 204 L CB 0.570 42.678 42.059 0.082 0.000 1.202 204 L HN 0.106 nan 8.230 nan 0.000 0.433 205 L N 5.077 126.353 121.223 0.088 0.000 2.296 205 L HA 0.545 4.884 4.340 -0.001 0.000 0.286 205 L C -0.820 176.095 176.870 0.076 0.000 1.023 205 L CA -0.385 54.340 54.840 -0.192 0.000 0.812 205 L CB 1.662 43.450 42.059 -0.451 0.000 1.223 205 L HN 0.422 nan 8.230 nan 0.000 0.421 206 L N 5.075 126.333 121.223 0.058 0.000 2.296 206 L HA 0.767 5.107 4.340 -0.001 0.000 0.286 206 L C -0.431 176.472 176.870 0.056 0.000 1.023 206 L CA 0.229 55.104 54.840 0.058 0.000 0.812 206 L CB 1.595 43.569 42.059 -0.141 0.000 1.223 206 L HN 0.816 nan 8.230 nan 0.000 0.421 207 S N 4.245 120.055 115.700 0.183 0.000 2.513 207 S HA 0.864 5.334 4.470 -0.001 0.000 0.299 207 S C -0.595 174.117 174.600 0.187 0.000 1.087 207 S CA -0.462 57.876 58.200 0.230 0.000 1.012 207 S CB 1.664 65.149 63.200 0.474 0.000 1.044 207 S HN 0.966 nan 8.310 nan 0.000 0.485 208 V N -0.517 119.421 119.914 0.040 0.000 2.604 208 V HA 0.936 5.056 4.120 -0.001 0.000 0.305 208 V C -0.209 175.768 176.094 -0.195 0.000 1.043 208 V CA -0.423 61.850 62.300 -0.045 0.000 0.888 208 V CB 1.115 32.913 31.823 -0.041 0.000 0.995 208 V HN 1.045 nan 8.190 nan 0.000 0.429 209 S N 2.561 118.089 115.700 -0.287 0.000 2.634 209 S HA 0.474 4.944 4.470 -0.001 0.000 0.296 209 S C 0.647 175.167 174.600 -0.133 0.000 1.104 209 S CA -0.377 57.608 58.200 -0.358 0.000 0.920 209 S CB 2.137 64.846 63.200 -0.818 0.000 1.111 209 S HN 1.067 nan 8.310 nan 0.000 0.493 210 K N 0.484 120.827 120.400 -0.093 0.000 2.442 210 K HA -0.076 4.244 4.320 -0.001 0.000 0.198 210 K C 0.567 177.199 176.600 0.053 0.000 1.042 210 K CA 1.737 58.012 56.287 -0.019 0.000 0.958 210 K CB -0.289 32.198 32.500 -0.022 0.000 0.766 210 K HN 0.701 nan 8.250 nan 0.000 0.474 211 D N -0.769 119.626 120.400 -0.009 0.000 2.324 211 D HA -0.127 4.513 4.640 -0.001 0.000 0.235 211 D C -0.308 175.960 176.300 -0.054 0.000 1.095 211 D CA 0.454 54.404 54.000 -0.084 0.000 0.871 211 D CB -0.549 40.238 40.800 -0.021 0.000 0.906 211 D HN 0.528 nan 8.370 nan 0.000 0.522 212 H N -2.795 116.264 119.070 -0.018 0.000 3.636 212 H HA -0.132 4.424 4.556 -0.001 0.000 0.179 212 H C 0.285 175.650 175.328 0.062 0.000 0.968 212 H CA 0.154 56.213 56.048 0.019 0.000 1.220 212 H CB -1.534 28.247 29.762 0.031 0.000 1.023 212 H HN 0.425 nan 8.280 nan 0.000 0.366 213 A N 0.707 123.622 122.820 0.157 0.000 2.346 213 A HA 0.747 5.067 4.320 -0.001 0.000 0.313 213 A C -0.583 177.075 177.584 0.125 0.000 1.140 213 A CA -0.637 51.468 52.037 0.112 0.000 0.826 213 A CB 1.520 20.558 19.000 0.062 0.000 1.332 213 A HN 0.076 nan 8.150 nan 0.000 0.457 214 L N 0.408 121.660 121.223 0.048 0.000 2.342 214 L HA 0.674 5.013 4.340 -0.001 0.000 0.271 214 L C 0.304 177.234 176.870 0.101 0.000 1.008 214 L CA -0.029 54.836 54.840 0.042 0.000 0.818 214 L CB 1.821 43.743 42.059 -0.228 0.000 1.296 214 L HN 0.761 nan 8.230 nan 0.000 0.427 215 R N 1.823 122.382 120.500 0.097 0.000 2.686 215 R HA 0.688 5.027 4.340 -0.001 0.000 0.283 215 R C -1.713 174.486 176.300 -0.168 0.000 0.978 215 R CA -1.024 54.971 56.100 -0.174 0.000 0.897 215 R CB 2.484 32.489 30.300 -0.492 0.000 1.192 215 R HN 0.316 nan 8.270 nan 0.000 0.457 216 L N 2.961 124.018 121.223 -0.277 0.000 2.305 216 L HA 0.543 4.883 4.340 -0.001 0.000 0.284 216 L C -1.726 174.931 176.870 -0.355 0.000 1.013 216 L CA -0.363 54.408 54.840 -0.115 0.000 0.819 216 L CB 0.861 43.001 42.059 0.133 0.000 1.227 216 L HN 0.525 nan 8.230 nan 0.000 0.417 217 W N 3.422 124.627 121.300 -0.159 0.000 2.689 217 W HA 0.497 5.157 4.660 -0.000 0.000 0.340 217 W C 0.018 176.369 176.519 -0.279 0.000 1.060 217 W CA -0.558 56.609 57.345 -0.296 0.000 1.218 217 W CB 0.974 30.122 29.460 -0.519 0.000 1.410 217 W HN 0.459 nan 8.180 nan 0.000 0.528 218 N N 3.581 122.220 118.700 -0.101 0.000 2.546 218 N HA 0.143 4.883 4.740 -0.001 0.000 0.238 218 N C 0.376 175.803 175.510 -0.140 0.000 0.984 218 N CA -0.421 52.514 53.050 -0.192 0.000 0.935 218 N CB 0.700 38.943 38.487 -0.407 0.000 1.122 218 N HN 0.638 nan 8.380 nan 0.000 0.510 219 I N 0.750 121.285 120.570 -0.059 0.000 3.444 219 I HA 0.022 4.192 4.170 -0.001 0.000 0.287 219 I C 1.514 177.685 176.117 0.089 0.000 1.302 219 I CA 0.409 61.731 61.300 0.036 0.000 1.368 219 I CB 0.161 38.243 38.000 0.137 0.000 1.048 219 I HN 0.472 nan 8.210 nan 0.000 0.487 220 Q N 2.047 121.866 119.800 0.032 0.000 2.165 220 Q HA -0.084 4.256 4.340 -0.001 0.000 0.197 220 Q C 1.864 177.897 176.000 0.054 0.000 0.952 220 Q CA 1.846 57.688 55.803 0.066 0.000 0.848 220 Q CB 0.168 28.988 28.738 0.137 0.000 0.931 220 Q HN 0.648 nan 8.270 nan 0.000 0.470 221 T N -2.596 111.955 114.554 -0.005 0.000 3.069 221 T HA 0.138 4.488 4.350 -0.001 0.000 0.252 221 T C -0.348 174.389 174.700 0.061 0.000 1.053 221 T CA 0.179 62.290 62.100 0.019 0.000 0.964 221 T CB 0.190 69.037 68.868 -0.036 0.000 1.005 221 T HN 0.262 nan 8.240 nan 0.000 0.532 222 D N 2.354 122.806 120.400 0.087 0.000 2.697 222 D HA -0.123 4.516 4.640 -0.001 0.000 0.238 222 D C -0.030 176.354 176.300 0.139 0.000 1.152 222 D CA 1.482 55.624 54.000 0.237 0.000 0.666 222 D CB -1.866 39.083 40.800 0.248 0.000 1.037 222 D HN 0.779 nan 8.370 nan 0.000 0.423 223 T N -2.625 111.898 114.554 -0.053 0.000 2.908 223 T HA 0.582 4.932 4.350 -0.001 0.000 0.290 223 T C -0.063 174.559 174.700 -0.130 0.000 1.034 223 T CA -1.195 60.780 62.100 -0.209 0.000 1.010 223 T CB 2.593 71.010 68.868 -0.751 0.000 1.068 223 T HN 0.074 nan 8.240 nan 0.000 0.481 224 L N 3.829 124.976 121.223 -0.128 0.000 2.268 224 L HA 0.412 4.752 4.340 -0.001 0.000 0.289 224 L C 0.917 177.665 176.870 -0.203 0.000 1.064 224 L CA -0.142 54.458 54.840 -0.399 0.000 0.824 224 L CB 0.140 41.880 42.059 -0.533 0.000 1.202 224 L HN 0.699 nan 8.230 nan 0.000 0.433 225 V N 4.545 124.312 119.914 -0.245 0.000 2.379 225 V HA 0.231 4.351 4.120 -0.001 0.000 0.245 225 V C 1.055 177.065 176.094 -0.140 0.000 1.044 225 V CA 1.287 63.540 62.300 -0.079 0.000 1.036 225 V CB -0.969 30.792 31.823 -0.103 0.000 0.664 225 V HN 0.916 nan 8.190 nan 0.000 0.453 226 A N -1.007 121.626 122.820 -0.311 0.000 2.608 226 A HA 0.745 5.065 4.320 -0.001 0.000 0.292 226 A C -1.431 175.802 177.584 -0.585 0.000 1.066 226 A CA -0.497 51.264 52.037 -0.460 0.000 0.676 226 A CB 1.272 19.923 19.000 -0.583 0.000 1.277 226 A HN 0.122 nan 8.150 nan 0.000 0.413 227 I N 1.023 121.211 120.570 -0.637 0.000 2.418 227 I HA 0.405 4.575 4.170 -0.001 0.000 0.287 227 I C -1.438 174.277 176.117 -0.669 0.000 1.008 227 I CA -0.236 60.751 61.300 -0.523 0.000 1.104 227 I CB 1.531 39.302 38.000 -0.382 0.000 1.264 227 I HN 0.515 nan 8.210 nan 0.000 0.438 228 F N 4.882 124.551 119.950 -0.468 0.000 2.334 228 F HA 0.736 5.263 4.527 -0.000 0.000 0.367 228 F C 0.843 176.281 175.800 -0.603 0.000 1.115 228 F CA -0.419 57.136 58.000 -0.742 0.000 1.116 228 F CB 1.324 39.490 39.000 -1.389 0.000 1.230 228 F HN 0.535 nan 8.300 nan 0.000 0.484 229 G N 0.370 108.990 108.800 -0.299 0.000 2.316 229 G HA2 0.552 4.512 3.960 -0.001 0.000 0.296 229 G HA3 0.552 4.512 3.960 -0.001 0.000 0.296 229 G C -0.550 174.100 174.900 -0.416 0.000 1.399 229 G CA 0.093 45.096 45.100 -0.162 0.000 0.833 229 G HN 1.127 nan 8.290 nan 0.000 0.565 230 G N -1.951 106.693 108.800 -0.259 0.000 2.317 230 G HA2 0.225 4.184 3.960 -0.001 0.000 0.196 230 G HA3 0.225 4.184 3.960 -0.001 0.000 0.196 230 G C 1.098 175.988 174.900 -0.017 0.000 1.255 230 G CA 0.699 45.627 45.100 -0.286 0.000 1.243 230 G HN 1.750 nan 8.290 nan 0.000 0.535 231 V N 0.879 120.869 119.914 0.126 0.000 2.250 231 V HA -0.130 3.989 4.120 -0.001 0.000 0.253 231 V C 1.998 178.087 176.094 -0.008 0.000 1.065 231 V CA 2.906 65.215 62.300 0.016 0.000 1.039 231 V CB -0.407 31.379 31.823 -0.061 0.000 0.647 231 V HN 0.626 nan 8.190 nan 0.000 0.446 232 E N -0.237 119.913 120.200 -0.083 0.000 2.651 232 E HA 0.283 4.632 4.350 -0.001 0.000 0.208 232 E C 0.715 177.310 176.600 -0.009 0.000 0.997 232 E CA 0.319 56.715 56.400 -0.007 0.000 1.020 232 E CB 0.616 30.368 29.700 0.088 0.000 1.052 232 E HN 0.569 nan 8.360 nan 0.000 0.465 233 G N -0.128 108.705 108.800 0.055 0.000 2.563 233 G HA2 0.085 4.045 3.960 -0.001 0.000 0.283 233 G HA3 0.085 4.045 3.960 -0.001 0.000 0.283 233 G C 0.096 175.034 174.900 0.063 0.000 1.309 233 G CA -0.468 44.743 45.100 0.185 0.000 1.022 233 G HN 0.151 nan 8.290 nan 0.000 0.501 234 H N -0.540 118.646 119.070 0.194 0.000 2.871 234 H HA 0.103 4.659 4.556 -0.000 0.000 0.355 234 H C 0.932 176.244 175.328 -0.027 0.000 1.092 234 H CA 0.635 56.722 56.048 0.066 0.000 1.420 234 H CB 1.117 30.916 29.762 0.062 0.000 1.400 234 H HN 0.421 nan 8.280 nan 0.000 0.604 235 R N 0.808 121.304 120.500 -0.007 0.000 2.397 235 R HA 0.096 4.435 4.340 -0.001 0.000 0.241 235 R C -0.165 175.797 176.300 -0.564 0.000 0.914 235 R CA 0.022 56.034 56.100 -0.147 0.000 1.071 235 R CB 0.703 30.960 30.300 -0.072 0.000 1.116 235 R HN 0.549 nan 8.270 nan 0.000 0.524 236 D N 0.174 120.136 120.400 -0.731 0.000 2.677 236 D HA 0.091 4.731 4.640 -0.001 0.000 0.298 236 D C -1.031 174.908 176.300 -0.602 0.000 1.250 236 D CA -0.646 52.822 54.000 -0.888 0.000 0.888 236 D CB 1.276 41.822 40.800 -0.423 0.000 1.397 236 D HN -0.119 nan 8.370 nan 0.000 0.461 237 E N 0.209 120.223 120.200 -0.311 0.000 2.568 237 E HA 0.104 4.454 4.350 -0.001 0.000 0.262 237 E C -0.249 176.203 176.600 -0.247 0.000 0.961 237 E CA 0.287 56.596 56.400 -0.151 0.000 0.945 237 E CB 0.712 30.300 29.700 -0.186 0.000 0.924 237 E HN 0.077 nan 8.360 nan 0.000 0.467 238 V N 5.358 125.157 119.914 -0.193 0.000 2.406 238 V HA 0.025 4.145 4.120 -0.001 0.000 0.272 238 V C 1.123 177.109 176.094 -0.179 0.000 1.043 238 V CA -0.045 62.084 62.300 -0.285 0.000 0.915 238 V CB 0.894 32.600 31.823 -0.195 0.000 0.988 238 V HN 0.634 nan 8.190 nan 0.000 0.466 239 L N 2.950 124.070 121.223 -0.171 0.000 2.408 239 L HA 0.296 4.635 4.340 -0.001 0.000 0.215 239 L C 0.963 177.837 176.870 0.007 0.000 1.081 239 L CA 0.691 55.494 54.840 -0.062 0.000 0.840 239 L CB 0.529 42.549 42.059 -0.064 0.000 1.002 239 L HN 0.707 nan 8.230 nan 0.000 0.468 240 S N -1.064 114.614 115.700 -0.037 0.000 2.588 240 S HA 0.833 5.303 4.470 -0.001 0.000 0.269 240 S C -1.731 172.859 174.600 -0.016 0.000 1.157 240 S CA -0.026 58.160 58.200 -0.024 0.000 0.824 240 S CB 2.027 65.194 63.200 -0.055 0.000 1.126 240 S HN 0.126 nan 8.310 nan 0.000 0.464 241 A N 1.782 124.592 122.820 -0.016 0.000 2.608 241 A HA 0.765 5.085 4.320 -0.001 0.000 0.292 241 A C -2.027 175.559 177.584 0.004 0.000 1.066 241 A CA -0.463 51.572 52.037 -0.003 0.000 0.676 241 A CB 1.816 20.787 19.000 -0.048 0.000 1.277 241 A HN 0.777 nan 8.150 nan 0.000 0.413 242 D N -0.886 119.548 120.400 0.057 0.000 2.886 242 D HA 0.529 5.168 4.640 -0.001 0.000 0.216 242 D C -1.720 174.785 176.300 0.342 0.000 1.256 242 D CA -0.079 54.029 54.000 0.180 0.000 0.844 242 D CB 0.880 41.816 40.800 0.227 0.000 1.669 242 D HN 0.372 nan 8.370 nan 0.000 0.513 243 Y N 1.421 121.866 120.300 0.243 0.000 2.301 243 Y HA 0.234 4.784 4.550 -0.001 0.000 0.328 243 Y C 1.159 177.060 175.900 0.001 0.000 1.242 243 Y CA -0.407 57.764 58.100 0.118 0.000 1.323 243 Y CB 0.673 39.121 38.460 -0.019 0.000 1.266 243 Y HN 0.343 nan 8.280 nan 0.000 0.527 244 D N 0.549 120.769 120.400 -0.301 0.000 2.414 244 D HA 0.001 4.641 4.640 -0.001 0.000 0.251 244 D C 0.976 177.130 176.300 -0.243 0.000 1.252 244 D CA -0.268 53.305 54.000 -0.712 0.000 0.999 244 D CB 0.501 40.572 40.800 -1.215 0.000 1.093 244 D HN 0.559 nan 8.370 nan 0.000 0.515 245 L N -1.058 120.046 121.223 -0.198 0.000 2.013 245 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 245 L C 2.322 179.121 176.870 -0.118 0.000 1.073 245 L CA 1.235 56.008 54.840 -0.112 0.000 0.753 245 L CB -0.431 41.565 42.059 -0.105 0.000 0.890 245 L HN 0.341 nan 8.230 nan 0.000 0.432 246 L N -0.756 120.381 121.223 -0.143 0.000 2.558 246 L HA 0.136 4.476 4.340 -0.001 0.000 0.225 246 L C 1.262 178.047 176.870 -0.142 0.000 1.128 246 L CA 0.472 55.249 54.840 -0.104 0.000 0.868 246 L CB -0.482 41.535 42.059 -0.070 0.000 1.006 246 L HN 0.521 nan 8.230 nan 0.000 0.454 247 G N 0.920 109.584 108.800 -0.227 0.000 2.212 247 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.255 247 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.255 247 G C 0.483 175.389 174.900 0.011 0.000 1.062 247 G CA 0.345 45.239 45.100 -0.344 0.000 0.815 247 G HN 0.529 nan 8.290 nan 0.000 0.497 248 E N -0.421 119.776 120.200 -0.006 0.000 2.415 248 E HA 0.104 4.454 4.350 -0.001 0.000 0.197 248 E C 1.205 177.857 176.600 0.087 0.000 1.007 248 E CA 0.929 57.364 56.400 0.058 0.000 0.890 248 E CB 0.374 30.069 29.700 -0.008 0.000 0.891 248 E HN 0.691 nan 8.360 nan 0.000 0.496 249 K N 0.531 120.958 120.400 0.044 0.000 2.578 249 K HA 0.427 4.747 4.320 -0.001 0.000 0.287 249 K C -1.394 175.322 176.600 0.193 0.000 1.010 249 K CA -0.668 55.694 56.287 0.125 0.000 0.889 249 K CB 1.396 33.955 32.500 0.098 0.000 1.514 249 K HN -0.105 nan 8.250 nan 0.000 0.424 250 I N 0.771 121.524 120.570 0.305 0.000 2.608 250 I HA 0.411 4.581 4.170 -0.001 0.000 0.295 250 I C -0.921 175.504 176.117 0.514 0.000 1.049 250 I CA -1.152 60.348 61.300 0.334 0.000 1.063 250 I CB 2.103 40.088 38.000 -0.025 0.000 1.248 250 I HN 0.631 nan 8.210 nan 0.000 0.424 251 M N 5.486 125.365 119.600 0.464 0.000 2.243 251 M HA 0.501 4.980 4.480 -0.001 0.000 0.324 251 M C -0.603 175.818 176.300 0.201 0.000 1.031 251 M CA -0.177 55.253 55.300 0.216 0.000 0.949 251 M CB 1.596 34.021 32.600 -0.292 0.000 1.615 251 M HN 0.622 nan 8.290 nan 0.000 0.430 252 S N 3.690 119.585 115.700 0.325 0.000 2.638 252 S HA 0.995 5.464 4.470 -0.001 0.000 0.302 252 S C -0.626 174.170 174.600 0.326 0.000 1.096 252 S CA -0.546 57.852 58.200 0.330 0.000 0.953 252 S CB 1.279 64.805 63.200 0.545 0.000 1.107 252 S HN 1.327 nan 8.310 nan 0.000 0.503 253 C N -1.100 118.271 119.300 0.118 0.000 3.285 253 C HA 1.045 5.505 4.460 -0.001 0.000 0.325 253 C C 0.255 175.128 174.990 -0.195 0.000 1.304 253 C CA 0.207 59.260 59.018 0.059 0.000 1.319 253 C CB 0.851 28.664 27.740 0.121 0.000 1.640 253 C HN 1.599 nan 8.230 nan 0.000 0.477 254 G N 0.432 109.123 108.800 -0.182 0.000 2.578 254 G HA2 0.450 4.410 3.960 -0.001 0.000 0.302 254 G HA3 0.450 4.410 3.960 -0.001 0.000 0.302 254 G C -0.150 174.627 174.900 -0.205 0.000 1.243 254 G CA -0.378 44.563 45.100 -0.264 0.000 0.843 254 G HN 0.796 nan 8.290 nan 0.000 0.486 255 M N 1.021 120.397 119.600 -0.373 0.000 2.632 255 M HA 0.066 4.546 4.480 -0.001 0.000 0.256 255 M C 1.403 177.637 176.300 -0.110 0.000 1.080 255 M CA 1.313 56.285 55.300 -0.546 0.000 1.084 255 M CB -0.155 31.849 32.600 -0.994 0.000 1.439 255 M HN 0.555 nan 8.290 nan 0.000 0.509 256 D N -1.624 118.742 120.400 -0.057 0.000 2.319 256 D HA -0.063 4.577 4.640 -0.001 0.000 0.230 256 D C 0.199 176.545 176.300 0.077 0.000 1.094 256 D CA 0.113 54.088 54.000 -0.042 0.000 0.856 256 D CB -0.891 39.883 40.800 -0.042 0.000 0.915 256 D HN 0.547 nan 8.370 nan 0.000 0.517 257 H N -1.690 117.408 119.070 0.047 0.000 3.631 257 H HA -0.194 4.361 4.556 -0.000 0.000 0.202 257 H C -0.007 175.364 175.328 0.072 0.000 1.029 257 H CA 0.570 56.666 56.048 0.080 0.000 1.208 257 H CB -1.803 28.003 29.762 0.074 0.000 1.124 257 H HN 0.430 nan 8.280 nan 0.000 0.329 258 S N 0.598 116.420 115.700 0.202 0.000 2.690 258 S HA 0.718 5.187 4.470 -0.001 0.000 0.291 258 S C -0.181 174.563 174.600 0.241 0.000 1.138 258 S CA -0.993 57.301 58.200 0.157 0.000 1.013 258 S CB 2.692 65.946 63.200 0.090 0.000 1.053 258 S HN 0.250 nan 8.310 nan 0.000 0.539 259 L N 1.305 122.635 121.223 0.179 0.000 2.376 259 L HA 0.578 4.918 4.340 -0.001 0.000 0.275 259 L C -0.346 176.630 176.870 0.176 0.000 0.987 259 L CA -0.318 54.684 54.840 0.270 0.000 0.828 259 L CB 1.918 44.202 42.059 0.374 0.000 1.249 259 L HN 0.720 nan 8.230 nan 0.000 0.409 260 K N 3.179 123.668 120.400 0.149 0.000 2.316 260 K HA 0.647 4.967 4.320 -0.001 0.000 0.251 260 K C -1.446 175.063 176.600 -0.151 0.000 0.934 260 K CA -0.939 55.263 56.287 -0.142 0.000 0.802 260 K CB 2.923 35.140 32.500 -0.473 0.000 1.171 260 K HN 0.228 nan 8.250 nan 0.000 0.426 261 L N 2.618 123.711 121.223 -0.217 0.000 2.295 261 L HA 0.513 4.852 4.340 -0.001 0.000 0.285 261 L C -1.870 174.834 176.870 -0.277 0.000 1.035 261 L CA -0.077 54.743 54.840 -0.032 0.000 0.806 261 L CB 0.520 42.710 42.059 0.220 0.000 1.214 261 L HN 0.554 nan 8.230 nan 0.000 0.426 262 W N 5.294 126.687 121.300 0.154 0.000 2.587 262 W HA 0.578 5.237 4.660 -0.001 0.000 0.324 262 W C -0.286 176.309 176.519 0.128 0.000 1.008 262 W CA -0.658 56.756 57.345 0.114 0.000 1.265 262 W CB 0.929 30.328 29.460 -0.103 0.000 1.328 262 W HN 0.310 nan 8.180 nan 0.000 0.432 263 R N 3.472 124.185 120.500 0.355 0.000 2.390 263 R HA 0.378 4.718 4.340 -0.001 0.000 0.291 263 R C 1.032 177.514 176.300 0.304 0.000 1.070 263 R CA -0.372 55.890 56.100 0.270 0.000 1.014 263 R CB 0.996 31.419 30.300 0.206 0.000 1.007 263 R HN 0.732 nan 8.270 nan 0.000 0.466 264 I N -0.628 120.101 120.570 0.266 0.000 4.009 264 I HA 0.131 4.301 4.170 -0.001 0.000 0.331 264 I C 0.275 176.524 176.117 0.220 0.000 1.462 264 I CA -0.286 61.185 61.300 0.285 0.000 1.117 264 I CB 0.026 38.224 38.000 0.331 0.000 1.091 264 I HN 0.599 nan 8.210 nan 0.000 0.410 265 N N 1.380 120.187 118.700 0.179 0.000 2.251 265 N HA 0.095 4.835 4.740 -0.001 0.000 0.217 265 N C 0.344 175.926 175.510 0.121 0.000 1.124 265 N CA -0.329 52.803 53.050 0.138 0.000 0.843 265 N CB 0.312 38.865 38.487 0.109 0.000 1.024 265 N HN 0.367 nan 8.380 nan 0.000 0.501 266 S N 0.019 115.802 115.700 0.139 0.000 2.603 266 S HA 0.232 4.702 4.470 -0.001 0.000 0.268 266 S C 1.031 175.694 174.600 0.104 0.000 1.317 266 S CA -0.678 57.595 58.200 0.121 0.000 1.012 266 S CB 1.565 64.851 63.200 0.143 0.000 0.926 266 S HN 0.000 nan 8.310 nan 0.000 0.539 267 K N 1.273 121.724 120.400 0.085 0.000 2.063 267 K HA -0.083 4.237 4.320 -0.001 0.000 0.208 267 K C 2.219 178.864 176.600 0.074 0.000 1.048 267 K CA 1.677 58.008 56.287 0.072 0.000 0.928 267 K CB -0.431 32.104 32.500 0.059 0.000 0.713 267 K HN 0.713 nan 8.250 nan 0.000 0.442 268 R N -0.039 120.508 120.500 0.079 0.000 2.073 268 R HA -0.051 4.289 4.340 -0.001 0.000 0.234 268 R C 1.960 178.306 176.300 0.076 0.000 1.134 268 R CA 1.533 57.676 56.100 0.071 0.000 0.952 268 R CB -0.052 30.293 30.300 0.075 0.000 0.850 268 R HN 0.082 nan 8.270 nan 0.000 0.433 269 M N -0.074 119.590 119.600 0.106 0.000 2.200 269 M HA -0.095 4.384 4.480 -0.001 0.000 0.265 269 M C 2.153 178.520 176.300 0.111 0.000 1.066 269 M CA 1.298 56.670 55.300 0.121 0.000 1.127 269 M CB -0.546 32.169 32.600 0.191 0.000 1.379 269 M HN 0.224 nan 8.290 nan 0.000 0.420 270 M N -0.178 119.486 119.600 0.107 0.000 2.117 270 M HA -0.183 4.297 4.480 -0.001 0.000 0.262 270 M C 1.902 178.258 176.300 0.093 0.000 1.065 270 M CA 1.325 56.684 55.300 0.097 0.000 1.114 270 M CB -1.708 30.945 32.600 0.088 0.000 1.361 270 M HN 0.377 nan 8.290 nan 0.000 0.408 271 N N 0.786 119.537 118.700 0.084 0.000 2.142 271 N HA -0.096 4.643 4.740 -0.001 0.000 0.186 271 N C 1.603 177.171 175.510 0.096 0.000 1.023 271 N CA 1.674 54.773 53.050 0.082 0.000 0.852 271 N CB 0.106 38.632 38.487 0.064 0.000 0.998 271 N HN 0.288 nan 8.380 nan 0.000 0.424 272 A N 1.518 124.390 122.820 0.086 0.000 1.877 272 A HA -0.070 4.250 4.320 -0.001 0.000 0.216 272 A C 2.427 180.086 177.584 0.125 0.000 1.186 272 A CA 0.984 53.084 52.037 0.105 0.000 0.620 272 A CB -0.678 18.355 19.000 0.056 0.000 0.822 272 A HN 0.356 nan 8.150 nan 0.000 0.443 273 I N -0.454 120.166 120.570 0.083 0.000 2.163 273 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 273 I C 2.577 178.755 176.117 0.101 0.000 1.085 273 I CA 1.955 63.279 61.300 0.039 0.000 1.347 273 I CB -0.288 37.749 38.000 0.063 0.000 1.044 273 I HN 0.418 nan 8.210 nan 0.000 0.408 274 K N 1.526 122.026 120.400 0.167 0.000 2.032 274 K HA -0.254 4.066 4.320 -0.001 0.000 0.209 274 K C 2.010 178.738 176.600 0.214 0.000 1.048 274 K CA 2.190 58.610 56.287 0.221 0.000 0.927 274 K CB -0.133 32.455 32.500 0.147 0.000 0.712 274 K HN 0.528 nan 8.250 nan 0.000 0.441 275 E N 0.331 120.645 120.200 0.191 0.000 2.204 275 E HA -0.142 4.208 4.350 -0.001 0.000 0.194 275 E C 1.743 178.480 176.600 0.228 0.000 0.989 275 E CA 1.346 57.893 56.400 0.245 0.000 0.824 275 E CB -0.183 29.686 29.700 0.281 0.000 0.756 275 E HN 0.357 nan 8.360 nan 0.000 0.477 276 S N 0.195 115.901 115.700 0.010 0.000 2.419 276 S HA -0.190 4.280 4.470 -0.001 0.000 0.233 276 S C 1.680 176.074 174.600 -0.343 0.000 1.016 276 S CA 0.658 58.534 58.200 -0.540 0.000 0.974 276 S CB -0.611 62.218 63.200 -0.617 0.000 0.786 276 S HN 0.360 nan 8.310 nan 0.000 0.492 277 Y N 2.228 122.492 120.300 -0.060 0.000 2.439 277 Y HA 0.103 4.653 4.550 -0.001 0.000 0.292 277 Y C 1.686 177.597 175.900 0.017 0.000 1.130 277 Y CA 0.767 58.855 58.100 -0.021 0.000 1.254 277 Y CB -0.456 38.001 38.460 -0.005 0.000 1.000 277 Y HN 0.340 nan 8.280 nan 0.000 0.554 278 D N -2.007 118.508 120.400 0.192 0.000 2.323 278 D HA -0.112 4.528 4.640 -0.001 0.000 0.209 278 D C 0.015 176.412 176.300 0.161 0.000 0.973 278 D CA 0.285 54.383 54.000 0.163 0.000 0.874 278 D CB -0.250 40.652 40.800 0.170 0.000 0.930 278 D HN 0.167 nan 8.370 nan 0.000 0.521 279 Y N 1.372 121.686 120.300 0.023 0.000 2.511 279 Y HA 0.132 4.682 4.550 -0.001 0.000 0.332 279 Y C 0.729 176.638 175.900 0.015 0.000 1.177 279 Y CA 0.138 58.256 58.100 0.030 0.000 1.422 279 Y CB 0.404 38.812 38.460 -0.087 0.000 1.271 279 Y HN -0.187 nan 8.280 nan 0.000 0.550 280 N N 5.547 123.849 118.700 -0.663 0.000 2.381 280 N HA 0.061 4.801 4.740 -0.001 0.000 0.257 280 N C -1.904 173.240 175.510 -0.610 0.000 1.409 280 N CA 0.081 52.843 53.050 -0.479 0.000 0.836 280 N CB 0.057 38.423 38.487 -0.202 0.000 1.384 280 N HN 0.524 nan 8.380 nan 0.000 0.490 281 F N 0.585 120.257 119.950 -0.464 0.000 2.714 281 F HA 0.398 4.925 4.527 0.000 0.000 0.313 281 F C -1.797 173.831 175.800 -0.285 0.000 1.104 281 F CA -0.751 56.896 58.000 -0.587 0.000 1.005 281 F CB 0.875 39.259 39.000 -1.028 0.000 1.268 281 F HN -0.155 nan 8.300 nan 0.000 0.449 282 I N 5.139 125.102 120.570 -1.011 0.000 2.291 282 I HA 0.297 4.467 4.170 -0.001 0.000 0.290 282 I C 0.227 175.844 176.117 -0.834 0.000 1.050 282 I CA -0.465 60.416 61.300 -0.698 0.000 1.245 282 I CB 0.987 38.699 38.000 -0.480 0.000 1.405 282 I HN 0.614 nan 8.210 nan 0.000 0.478 283 S N 5.941 121.377 115.700 -0.441 0.000 2.603 283 S HA 0.309 4.779 4.470 -0.001 0.000 0.268 283 S C -0.040 174.406 174.600 -0.257 0.000 1.317 283 S CA -0.882 57.153 58.200 -0.274 0.000 1.012 283 S CB 1.251 64.320 63.200 -0.219 0.000 0.926 283 S HN 0.470 nan 8.310 nan 0.000 0.539 284 Q N 1.090 120.757 119.800 -0.222 0.000 2.261 284 Q HA 0.374 4.714 4.340 -0.001 0.000 0.252 284 Q C -0.956 174.890 176.000 -0.256 0.000 0.915 284 Q CA -0.159 55.521 55.803 -0.204 0.000 0.915 284 Q CB 1.211 29.846 28.738 -0.172 0.000 1.204 284 Q HN 0.550 nan 8.270 nan 0.000 0.421 285 K N 2.484 122.785 120.400 -0.165 0.000 2.299 285 K HA 0.356 4.676 4.320 -0.001 0.000 0.268 285 K C -0.460 176.113 176.600 -0.045 0.000 1.075 285 K CA -0.200 56.006 56.287 -0.134 0.000 0.936 285 K CB 0.632 33.147 32.500 0.024 0.000 1.228 285 K HN 0.376 nan 8.250 nan 0.000 0.454 286 I N 4.385 124.810 120.570 -0.243 0.000 2.291 286 I HA 0.097 4.267 4.170 -0.001 0.000 0.292 286 I C 1.011 177.130 176.117 0.003 0.000 1.064 286 I CA 0.028 61.285 61.300 -0.071 0.000 1.269 286 I CB 0.344 38.226 38.000 -0.196 0.000 1.418 286 I HN 0.685 nan 8.210 nan 0.000 0.485 287 H N 5.095 124.095 119.070 -0.117 0.000 2.595 287 H HA 0.195 4.751 4.556 0.000 0.000 0.265 287 H C -0.428 174.592 175.328 -0.513 0.000 0.953 287 H CA 0.557 56.361 56.048 -0.407 0.000 1.197 287 H CB 0.704 29.955 29.762 -0.851 0.000 1.438 287 H HN 0.315 nan 8.280 nan 0.000 0.531 288 F N 2.690 122.845 119.950 0.343 0.000 2.460 288 F HA 0.335 4.862 4.527 -0.001 0.000 0.341 288 F C -2.081 173.772 175.800 0.088 0.000 1.130 288 F CA -2.573 55.530 58.000 0.173 0.000 0.962 288 F CB 1.450 40.514 39.000 0.107 0.000 1.171 288 F HN -0.091 nan 8.300 nan 0.000 0.436 289 P HA 0.116 nan 4.420 nan 0.000 0.274 289 P C -0.313 176.902 177.300 -0.141 0.000 1.246 289 P CA -0.265 62.511 63.100 -0.540 0.000 0.795 289 P CB 1.524 32.512 31.700 -1.186 0.000 1.006 290 D N -0.588 119.767 120.400 -0.074 0.000 2.340 290 D HA 0.126 4.766 4.640 -0.001 0.000 0.220 290 D C -0.009 176.388 176.300 0.161 0.000 1.039 290 D CA 0.910 54.956 54.000 0.077 0.000 0.866 290 D CB 0.083 40.963 40.800 0.133 0.000 0.913 290 D HN 0.270 nan 8.370 nan 0.000 0.523 291 F N 0.127 120.012 119.950 -0.107 0.000 2.740 291 F HA 0.267 4.794 4.527 -0.001 0.000 0.312 291 F C -1.867 173.862 175.800 -0.118 0.000 1.121 291 F CA -0.803 57.162 58.000 -0.058 0.000 0.977 291 F CB 1.450 40.462 39.000 0.020 0.000 1.265 291 F HN -0.350 nan 8.300 nan 0.000 0.443 292 S N 3.111 118.132 115.700 -1.132 0.000 2.543 292 S HA 0.743 5.212 4.470 -0.001 0.000 0.271 292 S C -1.581 172.498 174.600 -0.869 0.000 1.148 292 S CA -0.060 57.695 58.200 -0.741 0.000 0.914 292 S CB 1.810 64.744 63.200 -0.443 0.000 1.096 292 S HN 1.078 nan 8.310 nan 0.000 0.471 293 T N 2.626 116.905 114.554 -0.458 0.000 2.923 293 T HA 0.577 4.926 4.350 -0.001 0.000 0.311 293 T C -0.617 173.977 174.700 -0.176 0.000 1.183 293 T CA -0.512 61.401 62.100 -0.312 0.000 1.020 293 T CB 1.420 70.163 68.868 -0.209 0.000 1.165 293 T HN 0.645 nan 8.240 nan 0.000 0.482 294 R N 1.727 122.141 120.500 -0.143 0.000 2.590 294 R HA 0.221 4.561 4.340 -0.001 0.000 0.410 294 R C -0.482 175.766 176.300 -0.086 0.000 1.010 294 R CA -0.181 55.879 56.100 -0.066 0.000 1.155 294 R CB 0.508 30.792 30.300 -0.026 0.000 1.455 294 R HN 0.456 nan 8.270 nan 0.000 0.567 295 D N 0.314 120.615 120.400 -0.165 0.000 2.427 295 D HA 0.128 4.768 4.640 -0.001 0.000 0.224 295 D C 1.162 177.295 176.300 -0.278 0.000 1.157 295 D CA 0.168 54.066 54.000 -0.169 0.000 0.828 295 D CB 0.712 41.434 40.800 -0.130 0.000 0.974 295 D HN 0.118 nan 8.370 nan 0.000 0.498 296 I N -0.329 119.996 120.570 -0.409 0.000 2.947 296 I HA 0.035 4.205 4.170 -0.001 0.000 0.263 296 I C 0.784 176.518 176.117 -0.639 0.000 1.130 296 I CA 0.771 61.673 61.300 -0.663 0.000 1.448 296 I CB -0.159 37.173 38.000 -1.113 0.000 1.222 296 I HN 0.011 nan 8.210 nan 0.000 0.453 297 H N 1.211 120.192 119.070 -0.149 0.000 2.670 297 H HA 0.485 5.041 4.556 -0.001 0.000 0.361 297 H C 0.219 175.497 175.328 -0.083 0.000 1.169 297 H CA -0.607 55.386 56.048 -0.091 0.000 1.198 297 H CB 2.144 31.873 29.762 -0.054 0.000 1.700 297 H HN -0.107 nan 8.280 nan 0.000 0.542 298 R N 0.948 121.465 120.500 0.028 0.000 2.507 298 R HA 0.218 4.558 4.340 -0.001 0.000 0.298 298 R C 0.054 176.199 176.300 -0.258 0.000 0.999 298 R CA -0.116 55.967 56.100 -0.029 0.000 1.082 298 R CB -0.117 30.181 30.300 -0.003 0.000 1.246 298 R HN 0.537 nan 8.270 nan 0.000 0.553 299 N N -0.366 118.048 118.700 -0.477 0.000 3.439 299 N HA 0.176 4.916 4.740 -0.001 0.000 0.313 299 N C -0.932 174.234 175.510 -0.573 0.000 1.598 299 N CA -0.658 51.949 53.050 -0.739 0.000 0.830 299 N CB 0.680 39.073 38.487 -0.157 0.000 1.849 299 N HN -0.111 nan 8.380 nan 0.000 0.598 300 Y N 0.225 120.271 120.300 -0.424 0.000 2.788 300 Y HA 0.085 4.634 4.550 -0.000 0.000 0.341 300 Y C 0.470 176.219 175.900 -0.252 0.000 1.258 300 Y CA -0.515 57.325 58.100 -0.433 0.000 1.503 300 Y CB 0.465 38.293 38.460 -1.054 0.000 1.325 300 Y HN -0.027 nan 8.280 nan 0.000 0.614 301 V N 3.470 123.379 119.914 -0.009 0.000 2.313 301 V HA 0.030 4.150 4.120 -0.001 0.000 0.278 301 V C 0.155 176.244 176.094 -0.008 0.000 1.017 301 V CA -0.683 61.595 62.300 -0.037 0.000 0.823 301 V CB 1.126 32.966 31.823 0.029 0.000 1.010 301 V HN 0.856 nan 8.190 nan 0.000 0.443 302 D N 1.744 122.181 120.400 0.062 0.000 2.340 302 D HA 0.102 4.742 4.640 -0.001 0.000 0.217 302 D C 0.097 176.394 176.300 -0.005 0.000 1.081 302 D CA -0.069 53.973 54.000 0.070 0.000 0.842 302 D CB 0.758 41.697 40.800 0.231 0.000 0.934 302 D HN 0.413 nan 8.370 nan 0.000 0.511 303 C N 0.338 119.628 119.300 -0.017 0.000 3.146 303 C HA 0.609 5.068 4.460 -0.001 0.000 0.405 303 C C -1.681 173.281 174.990 -0.047 0.000 1.012 303 C CA -0.681 58.241 59.018 -0.160 0.000 1.217 303 C CB 0.750 28.259 27.740 -0.385 0.000 1.599 303 C HN 0.105 nan 8.230 nan 0.000 0.567 304 V N 6.512 126.373 119.914 -0.089 0.000 2.760 304 V HA 0.926 5.045 4.120 -0.001 0.000 0.309 304 V C -1.172 174.915 176.094 -0.011 0.000 1.077 304 V CA -0.235 62.101 62.300 0.059 0.000 0.910 304 V CB 2.002 33.867 31.823 0.069 0.000 1.008 304 V HN 0.961 nan 8.190 nan 0.000 0.424 305 R N 3.923 124.489 120.500 0.110 0.000 2.673 305 R HA 0.544 4.883 4.340 -0.001 0.000 0.281 305 R C -1.787 174.549 176.300 0.061 0.000 0.991 305 R CA -0.450 55.728 56.100 0.129 0.000 0.896 305 R CB 1.740 32.222 30.300 0.303 0.000 1.201 305 R HN 0.769 nan 8.270 nan 0.000 0.457 306 W N 3.339 124.681 121.300 0.070 0.000 2.261 306 W HA 0.374 5.034 4.660 -0.001 0.000 0.323 306 W C -0.083 176.443 176.519 0.010 0.000 1.243 306 W CA -0.284 57.066 57.345 0.009 0.000 1.210 306 W CB 0.668 30.134 29.460 0.010 0.000 1.149 306 W HN 0.226 nan 8.180 nan 0.000 0.562 307 L N 5.126 126.484 121.223 0.224 0.000 2.433 307 L HA 0.604 4.943 4.340 -0.001 0.000 0.256 307 L C 0.541 177.485 176.870 0.124 0.000 1.063 307 L CA 0.541 55.457 54.840 0.127 0.000 0.922 307 L CB 0.108 42.199 42.059 0.054 0.000 1.238 307 L HN 0.760 nan 8.230 nan 0.000 0.466 308 G N 3.263 112.134 108.800 0.120 0.000 2.561 308 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.289 308 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.289 308 G C 0.493 175.466 174.900 0.123 0.000 1.169 308 G CA 0.460 45.601 45.100 0.068 0.000 0.980 308 G HN 0.467 nan 8.290 nan 0.000 0.550 309 D N 0.509 120.966 120.400 0.096 0.000 2.339 309 D HA 0.313 4.952 4.640 -0.001 0.000 0.217 309 D C 1.066 177.469 176.300 0.172 0.000 1.050 309 D CA 0.190 54.275 54.000 0.143 0.000 0.856 309 D CB 0.128 40.957 40.800 0.047 0.000 0.922 309 D HN 0.141 nan 8.370 nan 0.000 0.518 310 L N 0.653 121.922 121.223 0.077 0.000 2.431 310 L HA 0.330 4.669 4.340 -0.001 0.000 0.260 310 L C 0.250 176.976 176.870 -0.240 0.000 1.098 310 L CA -0.582 54.194 54.840 -0.107 0.000 0.800 310 L CB 0.827 42.841 42.059 -0.075 0.000 1.210 310 L HN -0.160 nan 8.230 nan 0.000 0.465 311 I N 2.044 122.255 120.570 -0.597 0.000 2.569 311 I HA 0.413 4.583 4.170 -0.001 0.000 0.296 311 I C -0.519 175.341 176.117 -0.428 0.000 1.028 311 I CA -0.477 60.371 61.300 -0.754 0.000 1.082 311 I CB 1.784 38.881 38.000 -1.504 0.000 1.264 311 I HN 0.299 nan 8.210 nan 0.000 0.429 312 L N 5.093 126.242 121.223 -0.124 0.000 2.333 312 L HA 0.577 4.917 4.340 -0.001 0.000 0.280 312 L C -0.202 176.865 176.870 0.329 0.000 1.004 312 L CA -0.262 54.611 54.840 0.056 0.000 0.820 312 L CB 1.884 43.913 42.059 -0.051 0.000 1.247 312 L HN 0.760 nan 8.230 nan 0.000 0.416 313 S N 2.249 118.209 115.700 0.434 0.000 2.556 313 S HA 0.780 5.249 4.470 -0.001 0.000 0.271 313 S C -1.158 173.724 174.600 0.470 0.000 1.135 313 S CA -1.004 57.535 58.200 0.565 0.000 0.858 313 S CB 2.594 66.208 63.200 0.690 0.000 1.114 313 S HN 0.649 nan 8.310 nan 0.000 0.468 314 K N -0.262 120.308 120.400 0.283 0.000 2.482 314 K HA 0.839 5.159 4.320 -0.001 0.000 0.257 314 K C -0.317 176.162 176.600 -0.201 0.000 0.969 314 K CA -0.741 55.597 56.287 0.086 0.000 0.842 314 K CB 1.955 34.640 32.500 0.308 0.000 1.359 314 K HN 0.530 nan 8.250 nan 0.000 0.441 315 S N -0.455 115.138 115.700 -0.177 0.000 3.565 315 S HA 0.318 4.788 4.470 -0.001 0.000 0.242 315 S C 0.266 174.937 174.600 0.118 0.000 1.023 315 S CA -0.199 58.009 58.200 0.015 0.000 1.300 315 S CB 0.232 63.395 63.200 -0.063 0.000 1.198 315 S HN 0.902 nan 8.310 nan 0.000 0.697 316 C N 1.171 120.470 119.300 -0.002 0.000 2.778 316 C HA 0.620 5.080 4.460 -0.001 0.000 0.294 316 C C 0.664 175.547 174.990 -0.177 0.000 1.331 316 C CA -0.509 58.337 59.018 -0.288 0.000 1.741 316 C CB -1.225 26.029 27.740 -0.811 0.000 2.106 316 C HN 0.596 nan 8.230 nan 0.000 0.603 317 E N 1.613 121.757 120.200 -0.093 0.000 2.335 317 E HA 0.078 4.428 4.350 -0.001 0.000 0.191 317 E C -0.147 176.331 176.600 -0.204 0.000 1.077 317 E CA -0.017 56.314 56.400 -0.115 0.000 1.010 317 E CB -0.814 28.847 29.700 -0.064 0.000 1.141 317 E HN 0.770 nan 8.360 nan 0.000 0.452 318 N N 0.662 119.206 118.700 -0.260 0.000 2.725 318 N HA -0.213 4.526 4.740 -0.001 0.000 0.251 318 N C -0.785 174.014 175.510 -1.186 0.000 1.031 318 N CA 0.759 53.395 53.050 -0.691 0.000 0.720 318 N CB -0.687 37.539 38.487 -0.434 0.000 0.930 318 N HN 0.316 nan 8.380 nan 0.000 0.543 319 A N 0.040 122.380 122.820 -0.799 0.000 2.565 319 A HA 0.629 4.948 4.320 -0.001 0.000 0.298 319 A C -0.909 176.678 177.584 0.004 0.000 1.062 319 A CA -0.644 51.127 52.037 -0.444 0.000 0.723 319 A CB 1.204 20.054 19.000 -0.249 0.000 1.282 319 A HN 0.185 nan 8.150 nan 0.000 0.400 320 I N 2.375 123.001 120.570 0.092 0.000 2.321 320 I HA 0.379 4.549 4.170 -0.001 0.000 0.291 320 I C -0.381 175.802 176.117 0.109 0.000 0.998 320 I CA -0.812 60.518 61.300 0.050 0.000 1.227 320 I CB 1.686 39.502 38.000 -0.307 0.000 1.368 320 I HN 0.375 nan 8.210 nan 0.000 0.466 321 V N 6.028 126.063 119.914 0.201 0.000 2.439 321 V HA 0.167 4.286 4.120 -0.001 0.000 0.282 321 V C -0.056 176.203 176.094 0.275 0.000 1.039 321 V CA -0.569 61.846 62.300 0.192 0.000 0.913 321 V CB 1.580 33.482 31.823 0.132 0.000 0.983 321 V HN 0.838 nan 8.190 nan 0.000 0.460 322 C N 8.623 128.041 119.300 0.198 0.000 2.255 322 C HA 0.804 5.264 4.460 -0.001 0.000 0.326 322 C C -0.390 174.717 174.990 0.195 0.000 1.258 322 C CA -0.617 58.495 59.018 0.156 0.000 1.676 322 C CB -0.804 27.013 27.740 0.129 0.000 2.314 322 C HN 0.992 nan 8.230 nan 0.000 0.509 323 W N 5.045 126.334 121.300 -0.018 0.000 3.039 323 W HA 0.710 5.369 4.660 -0.001 0.000 0.354 323 W C -1.840 174.655 176.519 -0.041 0.000 1.206 323 W CA -1.030 56.293 57.345 -0.036 0.000 1.134 323 W CB 0.882 30.311 29.460 -0.052 0.000 1.493 323 W HN 0.712 nan 8.180 nan 0.000 0.591 324 K N 0.748 121.231 120.400 0.138 0.000 2.523 324 K HA 0.528 4.848 4.320 -0.001 0.000 0.257 324 K C -3.018 173.651 176.600 0.116 0.000 0.932 324 K CA -1.699 54.515 56.287 -0.121 0.000 0.812 324 K CB 2.764 35.212 32.500 -0.087 0.000 1.326 324 K HN -0.001 nan 8.250 nan 0.000 0.433 325 P HA 0.170 nan 4.420 nan 0.000 0.272 325 P C 0.376 177.565 177.300 -0.185 0.000 1.223 325 P CA 0.903 63.795 63.100 -0.347 0.000 0.784 325 P CB 0.853 31.729 31.700 -1.373 0.000 0.923 326 G N 1.822 110.593 108.800 -0.048 0.000 2.693 326 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.226 326 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.226 326 G C -0.746 174.179 174.900 0.042 0.000 1.354 326 G CA -0.551 44.562 45.100 0.021 0.000 0.873 326 G HN 0.618 nan 8.290 nan 0.000 0.562 327 K N -0.669 119.751 120.400 0.032 0.000 2.098 327 K HA 0.501 4.820 4.320 -0.001 0.000 0.244 327 K C 1.712 178.324 176.600 0.020 0.000 1.014 327 K CA -0.271 56.034 56.287 0.030 0.000 0.917 327 K CB 0.753 33.268 32.500 0.025 0.000 1.072 327 K HN 0.502 nan 8.250 nan 0.000 0.477 328 M N 2.083 121.694 119.600 0.019 0.000 2.124 328 M HA -0.254 4.226 4.480 -0.001 0.000 0.253 328 M C 1.609 177.913 176.300 0.008 0.000 1.077 328 M CA 1.936 57.244 55.300 0.013 0.000 1.085 328 M CB -0.233 32.373 32.600 0.010 0.000 1.320 328 M HN 0.678 nan 8.290 nan 0.000 0.404 329 E N -1.088 119.116 120.200 0.007 0.000 2.479 329 E HA 0.035 4.384 4.350 -0.001 0.000 0.193 329 E C -0.550 176.052 176.600 0.003 0.000 1.049 329 E CA 0.082 56.485 56.400 0.005 0.000 0.870 329 E CB -0.746 28.957 29.700 0.006 0.000 0.944 329 E HN 0.398 nan 8.360 nan 0.000 0.492 330 D N 2.445 122.846 120.400 0.002 0.000 2.389 330 D HA 0.061 4.701 4.640 -0.001 0.000 0.247 330 D C -0.314 175.980 176.300 -0.010 0.000 1.128 330 D CA 0.171 54.169 54.000 -0.002 0.000 0.884 330 D CB 0.864 41.661 40.800 -0.004 0.000 1.194 330 D HN 0.062 nan 8.370 nan 0.000 0.441 331 D N 1.969 122.366 120.400 -0.006 0.000 2.264 331 D HA -0.008 4.632 4.640 -0.001 0.000 0.250 331 D C 1.271 177.564 176.300 -0.012 0.000 1.113 331 D CA -0.609 53.387 54.000 -0.007 0.000 0.871 331 D CB 1.239 42.039 40.800 -0.001 0.000 1.167 331 D HN 0.161 nan 8.370 nan 0.000 0.447 332 I N 3.448 124.010 120.570 -0.013 0.000 2.315 332 I HA -0.263 3.906 4.170 -0.001 0.000 0.251 332 I C 1.145 177.266 176.117 0.006 0.000 1.125 332 I CA 1.615 62.910 61.300 -0.007 0.000 1.392 332 I CB 0.067 38.084 38.000 0.029 0.000 1.065 332 I HN 0.368 nan 8.210 nan 0.000 0.424 333 D N -0.185 120.218 120.400 0.005 0.000 2.339 333 D HA 0.022 4.661 4.640 -0.001 0.000 0.217 333 D C 1.657 177.971 176.300 0.023 0.000 1.050 333 D CA 0.388 54.398 54.000 0.016 0.000 0.856 333 D CB 0.150 40.954 40.800 0.007 0.000 0.922 333 D HN 0.450 nan 8.370 nan 0.000 0.518 334 K N 0.331 120.742 120.400 0.018 0.000 2.380 334 K HA 0.189 4.509 4.320 -0.001 0.000 0.198 334 K C 1.080 177.698 176.600 0.029 0.000 1.070 334 K CA -0.128 56.173 56.287 0.022 0.000 1.040 334 K CB 1.148 33.658 32.500 0.016 0.000 0.903 334 K HN 0.179 nan 8.250 nan 0.000 0.549 335 I N 0.350 120.936 120.570 0.027 0.000 2.634 335 I HA 0.118 4.288 4.170 -0.001 0.000 0.284 335 I C -0.192 175.971 176.117 0.078 0.000 1.124 335 I CA -0.538 60.788 61.300 0.043 0.000 1.417 335 I CB 0.570 38.574 38.000 0.008 0.000 1.396 335 I HN -0.262 nan 8.210 nan 0.000 0.571 336 K N 5.705 126.160 120.400 0.090 0.000 2.098 336 K HA 0.346 4.665 4.320 -0.001 0.000 0.257 336 K C -1.822 174.856 176.600 0.130 0.000 0.999 336 K CA -2.047 54.294 56.287 0.089 0.000 0.924 336 K CB 0.628 33.165 32.500 0.062 0.000 1.028 336 K HN 0.366 nan 8.250 nan 0.000 0.466 337 P HA -0.153 nan 4.420 nan 0.000 0.220 337 P C 0.806 178.140 177.300 0.057 0.000 1.144 337 P CA 1.304 64.458 63.100 0.091 0.000 0.800 337 P CB 0.229 31.959 31.700 0.050 0.000 0.772 338 S N -2.055 113.676 115.700 0.051 0.000 2.575 338 S HA 0.052 4.522 4.470 -0.001 0.000 0.215 338 S C 0.757 175.390 174.600 0.055 0.000 0.966 338 S CA -0.290 57.924 58.200 0.023 0.000 0.911 338 S CB -0.778 62.428 63.200 0.010 0.000 0.780 338 S HN -0.011 nan 8.310 nan 0.000 0.514 339 E N 2.942 123.228 120.200 0.143 0.000 2.558 339 E HA 0.061 4.411 4.350 -0.001 0.000 0.255 339 E C 0.803 177.522 176.600 0.197 0.000 0.968 339 E CA 0.480 57.005 56.400 0.208 0.000 0.939 339 E CB 0.508 30.407 29.700 0.331 0.000 0.921 339 E HN 0.391 nan 8.360 nan 0.000 0.477 340 S N 3.093 118.869 115.700 0.127 0.000 2.540 340 S HA 0.202 4.672 4.470 -0.001 0.000 0.218 340 S C 0.328 174.993 174.600 0.109 0.000 0.977 340 S CA -0.568 57.675 58.200 0.073 0.000 0.918 340 S CB 0.038 63.252 63.200 0.024 0.000 0.806 340 S HN 0.395 nan 8.310 nan 0.000 0.496 341 N N 1.839 120.638 118.700 0.164 0.000 2.472 341 N HA 0.615 5.355 4.740 -0.001 0.000 0.289 341 N C -0.645 174.986 175.510 0.202 0.000 1.156 341 N CA -0.282 52.850 53.050 0.136 0.000 0.940 341 N CB 2.142 40.683 38.487 0.091 0.000 1.200 341 N HN 0.296 nan 8.380 nan 0.000 0.511 342 V N -2.246 117.753 119.914 0.141 0.000 3.049 342 V HA 0.709 4.829 4.120 -0.001 0.000 0.309 342 V C -0.596 175.568 176.094 0.116 0.000 1.148 342 V CA -0.673 61.732 62.300 0.175 0.000 0.990 342 V CB 1.838 33.733 31.823 0.120 0.000 1.039 342 V HN 0.566 nan 8.190 nan 0.000 0.430 343 T N 4.197 118.845 114.554 0.157 0.000 2.890 343 T HA 0.614 4.964 4.350 -0.001 0.000 0.295 343 T C -0.375 174.409 174.700 0.141 0.000 0.993 343 T CA -0.088 62.074 62.100 0.103 0.000 0.979 343 T CB 0.964 69.874 68.868 0.069 0.000 0.967 343 T HN 0.678 nan 8.240 nan 0.000 0.441 344 I N 4.119 124.740 120.570 0.085 0.000 2.352 344 I HA 0.231 4.401 4.170 -0.001 0.000 0.290 344 I C 1.029 177.170 176.117 0.040 0.000 1.036 344 I CA -0.375 60.977 61.300 0.086 0.000 1.336 344 I CB 1.206 39.212 38.000 0.010 0.000 1.407 344 I HN 0.586 nan 8.210 nan 0.000 0.497 345 L N 5.989 127.241 121.223 0.047 0.000 2.477 345 L HA 0.374 4.713 4.340 -0.001 0.000 0.220 345 L C 1.012 177.859 176.870 -0.038 0.000 1.106 345 L CA 0.095 54.938 54.840 0.005 0.000 0.851 345 L CB -0.191 41.877 42.059 0.015 0.000 0.994 345 L HN 0.882 nan 8.230 nan 0.000 0.462 346 G N 0.550 109.316 108.800 -0.055 0.000 2.352 346 G HA2 0.243 4.203 3.960 -0.001 0.000 0.283 346 G HA3 0.243 4.203 3.960 -0.001 0.000 0.283 346 G C -1.631 173.164 174.900 -0.176 0.000 1.308 346 G CA -0.730 44.290 45.100 -0.134 0.000 0.892 346 G HN 0.159 nan 8.290 nan 0.000 0.504 347 R N -1.814 118.497 120.500 -0.315 0.000 2.734 347 R HA 0.743 5.083 4.340 -0.001 0.000 0.271 347 R C -1.938 174.009 176.300 -0.587 0.000 1.021 347 R CA -1.051 54.865 56.100 -0.308 0.000 0.893 347 R CB 1.115 31.323 30.300 -0.152 0.000 1.244 347 R HN 0.476 nan 8.270 nan 0.000 0.464 348 F N 1.179 120.921 119.950 -0.347 0.000 2.382 348 F HA 0.349 4.875 4.527 -0.001 0.000 0.361 348 F C -0.342 175.280 175.800 -0.298 0.000 1.109 348 F CA -0.705 56.958 58.000 -0.562 0.000 1.031 348 F CB 1.490 39.648 39.000 -1.404 0.000 1.234 348 F HN 0.319 nan 8.300 nan 0.000 0.445 349 D N 2.942 123.360 120.400 0.030 0.000 2.264 349 D HA 0.367 5.007 4.640 -0.001 0.000 0.249 349 D C -0.343 176.045 176.300 0.147 0.000 1.070 349 D CA 0.291 54.257 54.000 -0.057 0.000 0.912 349 D CB 1.680 42.440 40.800 -0.067 0.000 1.193 349 D HN 0.517 nan 8.370 nan 0.000 0.427 350 Y N -2.092 118.172 120.300 -0.060 0.000 2.967 350 Y HA 0.585 5.134 4.550 -0.001 0.000 0.311 350 Y C -0.687 175.106 175.900 -0.178 0.000 1.555 350 Y CA -1.170 56.718 58.100 -0.354 0.000 1.084 350 Y CB 0.683 38.613 38.460 -0.885 0.000 1.508 350 Y HN 0.311 nan 8.280 nan 0.000 0.457 351 S N -1.299 114.481 115.700 0.134 0.000 2.607 351 S HA 0.432 4.902 4.470 -0.001 0.000 0.273 351 S C -1.096 173.649 174.600 0.243 0.000 1.148 351 S CA -0.758 57.534 58.200 0.153 0.000 0.833 351 S CB 1.807 65.089 63.200 0.137 0.000 1.130 351 S HN 0.879 nan 8.310 nan 0.000 0.470 352 Q N -1.125 118.754 119.800 0.132 0.000 2.451 352 Q HA -0.193 4.147 4.340 -0.001 0.000 0.305 352 Q C -0.414 175.656 176.000 0.117 0.000 1.345 352 Q CA 0.845 56.709 55.803 0.102 0.000 0.854 352 Q CB -1.896 26.899 28.738 0.095 0.000 1.162 352 Q HN 0.841 nan 8.270 nan 0.000 0.440 353 C N 1.091 120.470 119.300 0.132 0.000 3.421 353 C HA 0.247 4.706 4.460 -0.001 0.000 0.194 353 C C 0.299 175.318 174.990 0.048 0.000 1.418 353 C CA 0.057 59.144 59.018 0.114 0.000 1.226 353 C CB -0.064 27.787 27.740 0.185 0.000 1.875 353 C HN 0.602 nan 8.230 nan 0.000 0.561 354 D N 0.931 121.285 120.400 -0.077 0.000 2.431 354 D HA 0.152 4.791 4.640 -0.001 0.000 0.213 354 D C 0.613 176.654 176.300 -0.431 0.000 1.130 354 D CA -0.145 53.714 54.000 -0.236 0.000 0.834 354 D CB -0.251 40.418 40.800 -0.218 0.000 0.985 354 D HN 0.722 nan 8.370 nan 0.000 0.504 355 I N -3.211 117.188 120.570 -0.286 0.000 2.713 355 I HA 0.493 4.662 4.170 -0.001 0.000 0.300 355 I C -0.183 175.782 176.117 -0.254 0.000 1.009 355 I CA -1.216 59.902 61.300 -0.303 0.000 1.305 355 I CB 0.701 38.641 38.000 -0.101 0.000 1.430 355 I HN -0.243 nan 8.210 nan 0.000 0.546 356 W N 2.884 124.219 121.300 0.058 0.000 2.184 356 W HA 0.282 4.941 4.660 -0.000 0.000 0.338 356 W C -0.306 176.274 176.519 0.103 0.000 1.257 356 W CA -0.100 57.299 57.345 0.090 0.000 1.243 356 W CB 0.072 29.615 29.460 0.139 0.000 1.122 356 W HN 0.590 nan 8.180 nan 0.000 0.585 357 Y N 1.861 122.306 120.300 0.243 0.000 3.233 357 Y HA -0.222 4.327 4.550 -0.001 0.000 0.201 357 Y C -0.783 175.043 175.900 -0.124 0.000 1.486 357 Y CA -0.183 57.913 58.100 -0.007 0.000 1.326 357 Y CB -1.224 37.164 38.460 -0.120 0.000 1.460 357 Y HN 0.224 nan 8.280 nan 0.000 0.512 358 M N 2.446 121.968 119.600 -0.129 0.000 2.043 358 M HA 0.417 4.897 4.480 -0.001 0.000 0.322 358 M C 0.133 176.317 176.300 -0.193 0.000 0.962 358 M CA -0.163 55.032 55.300 -0.175 0.000 0.927 358 M CB 1.531 34.090 32.600 -0.068 0.000 1.466 358 M HN 0.247 nan 8.290 nan 0.000 0.412 359 R N 2.502 122.821 120.500 -0.302 0.000 2.428 359 R HA 0.673 5.012 4.340 -0.001 0.000 0.294 359 R C -0.513 175.691 176.300 -0.159 0.000 1.000 359 R CA -0.430 55.481 56.100 -0.316 0.000 0.960 359 R CB 1.321 31.367 30.300 -0.424 0.000 1.076 359 R HN 0.483 nan 8.270 nan 0.000 0.475 360 F N -1.002 118.902 119.950 -0.075 0.000 2.440 360 F HA 0.739 5.266 4.527 -0.001 0.000 0.328 360 F C -0.314 175.497 175.800 0.019 0.000 1.070 360 F CA -0.839 57.143 58.000 -0.030 0.000 1.011 360 F CB 1.283 40.264 39.000 -0.030 0.000 1.226 360 F HN 0.219 nan 8.300 nan 0.000 0.491 361 S N 1.483 117.394 115.700 0.352 0.000 2.627 361 S HA 0.750 5.219 4.470 -0.001 0.000 0.283 361 S C -0.913 173.966 174.600 0.466 0.000 1.127 361 S CA -0.979 57.415 58.200 0.324 0.000 0.863 361 S CB 1.952 65.300 63.200 0.247 0.000 1.121 361 S HN 0.684 nan 8.310 nan 0.000 0.479 362 M N 1.841 121.704 119.600 0.437 0.000 2.619 362 M HA 0.400 4.880 4.480 -0.001 0.000 0.297 362 M C -1.223 175.287 176.300 0.351 0.000 1.229 362 M CA -0.903 54.592 55.300 0.325 0.000 0.860 362 M CB 1.805 34.532 32.600 0.211 0.000 1.741 362 M HN 0.793 nan 8.290 nan 0.000 0.462 363 D N 0.434 120.777 120.400 -0.097 0.000 2.377 363 D HA 0.040 4.680 4.640 -0.001 0.000 0.245 363 D C 0.689 176.994 176.300 0.009 0.000 1.196 363 D CA -0.364 53.576 54.000 -0.101 0.000 0.962 363 D CB 0.688 41.165 40.800 -0.539 0.000 1.127 363 D HN 0.583 nan 8.370 nan 0.000 0.471 364 F N 0.173 119.811 119.950 -0.521 0.000 2.091 364 F HA -0.151 4.376 4.527 -0.001 0.000 0.299 364 F C 1.512 177.010 175.800 -0.503 0.000 1.103 364 F CA 1.244 58.749 58.000 -0.824 0.000 1.228 364 F CB -0.380 37.748 39.000 -1.455 0.000 0.984 364 F HN 0.392 nan 8.300 nan 0.000 0.477 365 W N 1.162 122.231 121.300 -0.385 0.000 2.961 365 W HA 0.114 4.774 4.660 -0.000 0.000 0.240 365 W C 0.568 176.928 176.519 -0.265 0.000 1.305 365 W CA 0.671 57.786 57.345 -0.384 0.000 1.465 365 W CB -0.761 28.593 29.460 -0.178 0.000 1.135 365 W HN 0.109 nan 8.180 nan 0.000 0.688 366 Q N 0.054 119.819 119.800 -0.059 0.000 2.452 366 Q HA -0.279 4.060 4.340 -0.001 0.000 0.318 366 Q C 0.709 176.713 176.000 0.006 0.000 1.386 366 Q CA 0.846 56.636 55.803 -0.021 0.000 0.872 366 Q CB -1.654 27.071 28.738 -0.022 0.000 1.151 366 Q HN 0.507 nan 8.270 nan 0.000 0.417 367 K N -0.548 119.850 120.400 -0.003 0.000 2.360 367 K HA 0.292 4.611 4.320 -0.001 0.000 0.196 367 K C 0.512 177.108 176.600 -0.006 0.000 1.049 367 K CA 0.401 56.692 56.287 0.006 0.000 1.049 367 K CB 0.623 33.128 32.500 0.007 0.000 0.881 367 K HN 0.224 nan 8.250 nan 0.000 0.542 368 M N 1.392 120.946 119.600 -0.076 0.000 2.457 368 M HA 0.374 4.854 4.480 -0.001 0.000 0.300 368 M C -1.447 174.850 176.300 -0.003 0.000 1.141 368 M CA -0.590 54.678 55.300 -0.054 0.000 0.901 368 M CB 2.821 35.312 32.600 -0.182 0.000 1.687 368 M HN -0.080 nan 8.290 nan 0.000 0.449 369 L N 2.213 123.518 121.223 0.138 0.000 2.341 369 L HA 0.940 5.280 4.340 -0.001 0.000 0.278 369 L C -1.116 175.984 176.870 0.384 0.000 1.005 369 L CA -0.343 54.604 54.840 0.179 0.000 0.818 369 L CB 1.650 43.640 42.059 -0.115 0.000 1.259 369 L HN 0.909 nan 8.230 nan 0.000 0.418 370 A N 4.846 127.907 122.820 0.403 0.000 2.435 370 A HA 0.837 5.157 4.320 -0.001 0.000 0.304 370 A C -1.826 175.897 177.584 0.231 0.000 1.064 370 A CA -0.496 51.705 52.037 0.273 0.000 0.727 370 A CB 2.100 21.178 19.000 0.130 0.000 1.284 370 A HN 0.549 nan 8.150 nan 0.000 0.415 371 L N 1.211 122.515 121.223 0.134 0.000 2.588 371 L HA 0.724 5.064 4.340 -0.001 0.000 0.263 371 L C 0.030 176.895 176.870 -0.008 0.000 0.935 371 L CA 0.249 55.134 54.840 0.075 0.000 0.891 371 L CB 1.823 43.916 42.059 0.058 0.000 1.318 371 L HN 1.045 nan 8.230 nan 0.000 0.409 372 G N 2.428 111.192 108.800 -0.059 0.000 2.451 372 G HA2 0.523 4.482 3.960 -0.001 0.000 0.303 372 G HA3 0.523 4.482 3.960 -0.001 0.000 0.303 372 G C -0.677 174.204 174.900 -0.033 0.000 1.166 372 G CA -0.418 44.633 45.100 -0.082 0.000 0.884 372 G HN 0.885 nan 8.290 nan 0.000 0.514 373 N N -1.556 117.142 118.700 -0.002 0.000 2.741 373 N HA 0.135 4.874 4.740 -0.001 0.000 0.310 373 N C 1.111 176.621 175.510 0.001 0.000 1.295 373 N CA -0.756 52.322 53.050 0.047 0.000 0.893 373 N CB 0.687 39.291 38.487 0.194 0.000 1.247 373 N HN 0.553 nan 8.380 nan 0.000 0.596 374 Q N -1.103 118.707 119.800 0.016 0.000 2.488 374 Q HA 0.015 4.355 4.340 -0.001 0.000 0.211 374 Q C 0.267 176.266 176.000 -0.003 0.000 0.967 374 Q CA 1.054 56.858 55.803 0.001 0.000 0.926 374 Q CB -0.341 28.397 28.738 0.001 0.000 0.992 374 Q HN 0.473 nan 8.270 nan 0.000 0.506 375 V N -4.191 115.717 119.914 -0.011 0.000 3.085 375 V HA 0.595 4.714 4.120 -0.001 0.000 0.345 375 V C 0.903 176.953 176.094 -0.073 0.000 1.397 375 V CA -0.019 62.266 62.300 -0.025 0.000 1.165 375 V CB 0.067 31.884 31.823 -0.010 0.000 1.153 375 V HN 0.312 nan 8.190 nan 0.000 0.495 376 G N 0.779 109.515 108.800 -0.106 0.000 2.157 376 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.248 376 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.248 376 G C 0.097 174.848 174.900 -0.248 0.000 0.979 376 G CA 0.339 45.319 45.100 -0.199 0.000 0.650 376 G HN 0.641 nan 8.290 nan 0.000 0.529 377 K N -0.191 120.071 120.400 -0.229 0.000 2.172 377 K HA 0.677 4.997 4.320 -0.001 0.000 0.276 377 K C -0.190 176.137 176.600 -0.454 0.000 1.013 377 K CA -0.605 55.463 56.287 -0.366 0.000 0.913 377 K CB 1.943 34.196 32.500 -0.411 0.000 1.055 377 K HN 0.156 nan 8.250 nan 0.000 0.461 378 L N 4.541 125.412 121.223 -0.587 0.000 2.318 378 L HA 0.354 4.694 4.340 -0.001 0.000 0.277 378 L C -1.344 175.129 176.870 -0.662 0.000 1.008 378 L CA -0.852 53.649 54.840 -0.566 0.000 0.846 378 L CB 0.386 42.043 42.059 -0.670 0.000 1.220 378 L HN 0.575 nan 8.230 nan 0.000 0.423 379 Y N 3.749 123.772 120.300 -0.461 0.000 2.304 379 Y HA 0.449 4.998 4.550 -0.001 0.000 0.328 379 Y C 0.106 175.584 175.900 -0.704 0.000 1.123 379 Y CA -0.464 57.225 58.100 -0.685 0.000 1.218 379 Y CB 1.507 39.411 38.460 -0.925 0.000 1.207 379 Y HN 0.166 nan 8.280 nan 0.000 0.495 380 V N 3.373 122.940 119.914 -0.579 0.000 2.524 380 V HA 0.258 4.378 4.120 -0.001 0.000 0.297 380 V C -0.935 175.007 176.094 -0.253 0.000 1.035 380 V CA -1.287 60.847 62.300 -0.276 0.000 0.867 380 V CB 1.048 32.782 31.823 -0.148 0.000 1.004 380 V HN 0.728 nan 8.190 nan 0.000 0.426 381 W N 1.765 123.108 121.300 0.072 0.000 2.551 381 W HA 0.424 5.084 4.660 -0.000 0.000 0.330 381 W C -0.279 176.286 176.519 0.077 0.000 1.063 381 W CA -0.606 56.797 57.345 0.096 0.000 1.222 381 W CB 1.975 31.492 29.460 0.096 0.000 1.349 381 W HN 0.594 nan 8.180 nan 0.000 0.536 382 D N 2.283 122.875 120.400 0.320 0.000 2.339 382 D HA 0.196 4.836 4.640 -0.001 0.000 0.241 382 D C 0.725 177.154 176.300 0.216 0.000 1.183 382 D CA 0.023 54.145 54.000 0.202 0.000 0.859 382 D CB 0.857 41.744 40.800 0.144 0.000 1.067 382 D HN 0.241 nan 8.370 nan 0.000 0.484 383 L N 2.715 124.030 121.223 0.154 0.000 2.554 383 L HA 0.091 4.431 4.340 -0.001 0.000 0.226 383 L C 0.892 177.824 176.870 0.104 0.000 1.137 383 L CA 0.423 55.348 54.840 0.142 0.000 0.863 383 L CB -0.160 41.942 42.059 0.073 0.000 0.985 383 L HN 0.445 nan 8.230 nan 0.000 0.451 384 E N 1.512 121.757 120.200 0.076 0.000 2.346 384 E HA 0.132 4.482 4.350 -0.001 0.000 0.317 384 E C -0.459 176.165 176.600 0.040 0.000 1.404 384 E CA -0.211 56.216 56.400 0.045 0.000 1.534 384 E CB 0.047 29.761 29.700 0.022 0.000 1.309 384 E HN 0.230 nan 8.360 nan 0.000 0.499 385 V N -2.207 117.735 119.914 0.048 0.000 3.156 385 V HA 0.280 4.400 4.120 -0.001 0.000 0.311 385 V C 0.961 177.062 176.094 0.012 0.000 1.208 385 V CA -0.908 61.405 62.300 0.021 0.000 1.063 385 V CB 1.814 33.645 31.823 0.013 0.000 1.098 385 V HN 0.328 nan 8.190 nan 0.000 0.452 386 E N -0.655 119.540 120.200 -0.010 0.000 2.442 386 E HA 0.202 4.551 4.350 -0.001 0.000 0.195 386 E C -0.511 176.094 176.600 0.009 0.000 1.030 386 E CA 0.282 56.683 56.400 0.002 0.000 0.869 386 E CB 0.322 30.023 29.700 0.002 0.000 0.857 386 E HN 0.769 nan 8.360 nan 0.000 0.505 387 D N 0.147 120.534 120.400 -0.022 0.000 2.717 387 D HA 0.082 4.721 4.640 -0.001 0.000 0.223 387 D C -2.154 174.090 176.300 -0.094 0.000 1.240 387 D CA -1.518 52.484 54.000 0.005 0.000 0.801 387 D CB 2.247 43.152 40.800 0.175 0.000 1.556 387 D HN -0.217 nan 8.370 nan 0.000 0.462 388 P HA -0.203 nan 4.420 nan 0.000 0.218 388 P C 1.180 178.227 177.300 -0.422 0.000 1.148 388 P CA 1.460 64.234 63.100 -0.543 0.000 0.822 388 P CB -0.063 31.043 31.700 -0.989 0.000 0.784 389 H N 0.096 118.993 119.070 -0.288 0.000 2.545 389 H HA 0.103 4.658 4.556 -0.001 0.000 0.282 389 H C 0.955 176.240 175.328 -0.071 0.000 1.020 389 H CA 0.714 56.658 56.048 -0.173 0.000 1.243 389 H CB -0.464 29.222 29.762 -0.127 0.000 1.377 389 H HN 0.180 nan 8.280 nan 0.000 0.581 390 K N 0.624 120.703 120.400 -0.535 0.000 2.373 390 K HA 0.374 4.694 4.320 -0.001 0.000 0.202 390 K C 0.213 176.755 176.600 -0.097 0.000 1.025 390 K CA 0.104 56.179 56.287 -0.352 0.000 1.115 390 K CB 1.057 33.297 32.500 -0.433 0.000 0.858 390 K HN 0.200 nan 8.250 nan 0.000 0.525 391 A N 2.222 125.040 122.820 -0.004 0.000 2.404 391 A HA 0.148 4.468 4.320 -0.001 0.000 0.273 391 A C -0.148 177.592 177.584 0.260 0.000 1.144 391 A CA -0.198 51.947 52.037 0.180 0.000 0.806 391 A CB 0.117 19.338 19.000 0.368 0.000 1.080 391 A HN 0.120 nan 8.150 nan 0.000 0.509 392 K N 1.228 121.741 120.400 0.189 0.000 2.451 392 K HA 0.145 4.465 4.320 -0.001 0.000 0.280 392 K C -0.361 176.345 176.600 0.177 0.000 1.020 392 K CA 0.190 56.567 56.287 0.150 0.000 1.008 392 K CB 0.579 33.133 32.500 0.091 0.000 0.917 392 K HN 0.664 nan 8.250 nan 0.000 0.478 393 C N 3.584 122.938 119.300 0.090 0.000 2.319 393 C HA 0.343 4.803 4.460 -0.001 0.000 0.323 393 C C -0.163 174.739 174.990 -0.148 0.000 1.277 393 C CA -0.293 58.633 59.018 -0.154 0.000 1.517 393 C CB 0.194 27.831 27.740 -0.173 0.000 2.206 393 C HN 0.733 nan 8.230 nan 0.000 0.486 394 T N 5.077 119.505 114.554 -0.210 0.000 2.771 394 T HA 0.401 4.750 4.350 -0.001 0.000 0.281 394 T C -0.041 174.490 174.700 -0.281 0.000 0.982 394 T CA 0.042 62.046 62.100 -0.160 0.000 0.978 394 T CB 1.188 70.012 68.868 -0.074 0.000 0.930 394 T HN 0.736 nan 8.240 nan 0.000 0.447 395 T N 4.820 119.217 114.554 -0.262 0.000 2.753 395 T HA 0.424 4.773 4.350 -0.001 0.000 0.297 395 T C 0.091 174.564 174.700 -0.378 0.000 0.981 395 T CA -0.542 61.312 62.100 -0.410 0.000 0.956 395 T CB 0.063 68.718 68.868 -0.356 0.000 0.936 395 T HN 0.341 nan 8.240 nan 0.000 0.463 396 L N 4.719 125.614 121.223 -0.547 0.000 2.265 396 L HA 0.595 4.934 4.340 -0.001 0.000 0.288 396 L C 0.772 177.374 176.870 -0.447 0.000 1.058 396 L CA -0.600 53.854 54.840 -0.644 0.000 0.809 396 L CB 0.759 41.974 42.059 -1.408 0.000 1.179 396 L HN 0.700 nan 8.230 nan 0.000 0.429 397 T N -1.524 113.004 114.554 -0.043 0.000 2.900 397 T HA 0.457 4.806 4.350 -0.001 0.000 0.303 397 T C -1.060 173.824 174.700 0.306 0.000 1.142 397 T CA -0.797 61.347 62.100 0.072 0.000 1.007 397 T CB 2.310 71.152 68.868 -0.044 0.000 1.156 397 T HN 0.556 nan 8.240 nan 0.000 0.490 398 H N 1.618 120.732 119.070 0.074 0.000 2.782 398 H HA 0.251 4.806 4.556 -0.001 0.000 0.347 398 H C 1.095 176.410 175.328 -0.021 0.000 1.038 398 H CA -0.474 55.606 56.048 0.053 0.000 1.255 398 H CB 1.569 31.301 29.762 -0.051 0.000 1.623 398 H HN 1.012 nan 8.280 nan 0.000 0.525 399 H N 3.679 122.712 119.070 -0.060 0.000 2.518 399 H HA -0.058 4.497 4.556 -0.001 0.000 0.294 399 H C -0.000 175.427 175.328 0.166 0.000 1.083 399 H CA 0.898 56.963 56.048 0.029 0.000 1.264 399 H CB 0.286 30.028 29.762 -0.034 0.000 1.370 399 H HN 0.414 nan 8.280 nan 0.000 0.560 400 K N -0.017 120.363 120.400 -0.033 0.000 2.358 400 K HA 0.112 4.432 4.320 -0.001 0.000 0.197 400 K C 0.073 176.714 176.600 0.069 0.000 1.025 400 K CA 0.074 56.375 56.287 0.023 0.000 1.104 400 K CB 0.475 33.007 32.500 0.053 0.000 0.855 400 K HN 0.150 nan 8.250 nan 0.000 0.531 401 C N 1.344 120.491 119.300 -0.255 0.000 2.168 401 C HA 0.491 4.951 4.460 -0.001 0.000 0.333 401 C C 1.202 176.009 174.990 -0.304 0.000 1.106 401 C CA -0.484 58.115 59.018 -0.699 0.000 1.574 401 C CB -0.887 25.885 27.740 -1.613 0.000 2.055 401 C HN 0.575 nan 8.230 nan 0.000 0.473 402 G N 3.539 112.266 108.800 -0.123 0.000 3.528 402 G HA2 0.514 4.473 3.960 -0.001 0.000 0.266 402 G HA3 0.514 4.473 3.960 -0.001 0.000 0.266 402 G C 0.429 175.312 174.900 -0.028 0.000 1.004 402 G CA 0.694 45.756 45.100 -0.063 0.000 0.853 402 G HN 0.960 nan 8.290 nan 0.000 0.501 403 A N 0.388 123.200 122.820 -0.012 0.000 2.264 403 A HA 0.817 5.137 4.320 -0.001 0.000 0.304 403 A C 0.695 178.282 177.584 0.005 0.000 1.100 403 A CA 0.124 52.181 52.037 0.032 0.000 0.839 403 A CB 0.666 19.725 19.000 0.098 0.000 1.121 403 A HN 1.024 nan 8.150 nan 0.000 0.496 404 A N 0.866 123.702 122.820 0.027 0.000 2.524 404 A HA 0.454 4.773 4.320 -0.001 0.000 0.250 404 A C -0.035 177.551 177.584 0.003 0.000 1.078 404 A CA 0.055 52.096 52.037 0.006 0.000 0.761 404 A CB -0.589 18.421 19.000 0.016 0.000 1.012 404 A HN 0.637 nan 8.150 nan 0.000 0.500 405 I N 4.475 125.025 120.570 -0.034 0.000 2.291 405 I HA 0.150 4.320 4.170 -0.001 0.000 0.292 405 I C 1.217 177.294 176.117 -0.066 0.000 1.064 405 I CA -0.543 60.736 61.300 -0.036 0.000 1.269 405 I CB 0.811 38.765 38.000 -0.077 0.000 1.418 405 I HN 0.747 nan 8.210 nan 0.000 0.485 406 R N 3.701 124.160 120.500 -0.069 0.000 2.090 406 R HA 0.047 4.386 4.340 -0.001 0.000 0.228 406 R C 0.549 176.747 176.300 -0.171 0.000 1.110 406 R CA 0.907 56.903 56.100 -0.173 0.000 0.973 406 R CB -0.062 30.102 30.300 -0.227 0.000 0.869 406 R HN 0.663 nan 8.270 nan 0.000 0.440 407 Q N -0.569 119.179 119.800 -0.087 0.000 2.578 407 Q HA 0.216 4.556 4.340 -0.001 0.000 0.284 407 Q C -1.532 174.436 176.000 -0.053 0.000 0.960 407 Q CA -0.426 55.327 55.803 -0.083 0.000 0.809 407 Q CB 2.272 30.966 28.738 -0.073 0.000 1.462 407 Q HN 0.138 nan 8.270 nan 0.000 0.392 408 T N -1.366 113.151 114.554 -0.062 0.000 2.901 408 T HA 0.825 5.175 4.350 -0.001 0.000 0.293 408 T C -0.906 173.764 174.700 -0.050 0.000 1.084 408 T CA -0.708 61.334 62.100 -0.097 0.000 1.008 408 T CB 1.804 70.555 68.868 -0.194 0.000 1.170 408 T HN 0.405 nan 8.240 nan 0.000 0.509 409 S N 0.112 115.782 115.700 -0.051 0.000 2.566 409 S HA 0.649 5.119 4.470 -0.001 0.000 0.273 409 S C -1.762 172.997 174.600 0.266 0.000 1.157 409 S CA -0.832 57.471 58.200 0.172 0.000 0.938 409 S CB 0.493 63.846 63.200 0.255 0.000 1.087 409 S HN 0.560 nan 8.310 nan 0.000 0.474 410 F N 3.037 123.238 119.950 0.419 0.000 2.379 410 F HA 0.473 5.000 4.527 -0.001 0.000 0.332 410 F C 1.347 177.211 175.800 0.108 0.000 1.096 410 F CA -0.323 57.835 58.000 0.263 0.000 1.105 410 F CB 1.566 40.730 39.000 0.272 0.000 1.189 410 F HN 0.641 nan 8.300 nan 0.000 0.515 411 S N 2.158 117.623 115.700 -0.391 0.000 2.600 411 S HA 0.191 4.661 4.470 -0.001 0.000 0.265 411 S C 1.370 175.850 174.600 -0.199 0.000 1.325 411 S CA -0.738 56.972 58.200 -0.817 0.000 1.002 411 S CB 0.932 63.631 63.200 -0.834 0.000 0.921 411 S HN 0.813 nan 8.310 nan 0.000 0.554 412 R N 0.852 121.156 120.500 -0.327 0.000 2.117 412 R HA -0.171 4.169 4.340 -0.001 0.000 0.243 412 R C 0.864 176.938 176.300 -0.376 0.000 1.143 412 R CA 2.059 57.713 56.100 -0.744 0.000 0.968 412 R CB -0.644 29.249 30.300 -0.679 0.000 0.863 412 R HN 0.931 nan 8.270 nan 0.000 0.444 413 D N -1.208 119.091 120.400 -0.168 0.000 2.319 413 D HA 0.025 4.665 4.640 -0.001 0.000 0.230 413 D C 0.108 176.437 176.300 0.048 0.000 1.094 413 D CA 0.392 54.384 54.000 -0.013 0.000 0.856 413 D CB 0.329 41.118 40.800 -0.019 0.000 0.915 413 D HN 0.048 nan 8.370 nan 0.000 0.517 414 S N -1.552 114.183 115.700 0.059 0.000 3.270 414 S HA -0.286 4.184 4.470 -0.001 0.000 0.293 414 S C 1.445 176.194 174.600 0.248 0.000 1.278 414 S CA 1.043 59.357 58.200 0.189 0.000 1.038 414 S CB -2.227 61.043 63.200 0.118 0.000 1.218 414 S HN 0.670 nan 8.310 nan 0.000 0.659 415 S N -0.054 115.723 115.700 0.129 0.000 2.461 415 S HA 0.294 4.763 4.470 -0.001 0.000 0.228 415 S C 0.514 175.245 174.600 0.218 0.000 1.005 415 S CA 0.237 58.505 58.200 0.113 0.000 0.942 415 S CB -0.071 63.155 63.200 0.043 0.000 0.776 415 S HN 0.645 nan 8.310 nan 0.000 0.514 416 I N 1.164 121.865 120.570 0.219 0.000 2.647 416 I HA 0.524 4.694 4.170 -0.001 0.000 0.295 416 I C -1.495 174.773 176.117 0.251 0.000 1.078 416 I CA -1.099 60.362 61.300 0.270 0.000 1.048 416 I CB 2.266 40.382 38.000 0.193 0.000 1.239 416 I HN 0.104 nan 8.210 nan 0.000 0.421 417 L N 7.246 128.617 121.223 0.246 0.000 2.376 417 L HA 0.607 4.946 4.340 -0.001 0.000 0.275 417 L C -1.200 175.713 176.870 0.071 0.000 0.987 417 L CA -0.251 54.539 54.840 -0.083 0.000 0.828 417 L CB 1.268 42.972 42.059 -0.591 0.000 1.249 417 L HN 0.321 nan 8.230 nan 0.000 0.409 418 I N 4.283 124.870 120.570 0.029 0.000 2.493 418 I HA 0.740 4.910 4.170 -0.001 0.000 0.298 418 I C 0.034 176.100 176.117 -0.086 0.000 0.998 418 I CA -0.560 60.686 61.300 -0.091 0.000 1.137 418 I CB 1.616 39.282 38.000 -0.557 0.000 1.310 418 I HN 0.793 nan 8.210 nan 0.000 0.445 419 A N 6.083 128.921 122.820 0.029 0.000 2.386 419 A HA 0.802 5.122 4.320 -0.001 0.000 0.311 419 A C -0.765 176.898 177.584 0.132 0.000 1.068 419 A CA -0.537 51.535 52.037 0.058 0.000 0.743 419 A CB 1.861 20.918 19.000 0.096 0.000 1.258 419 A HN 0.543 nan 8.150 nan 0.000 0.429 420 V N -1.030 118.946 119.914 0.104 0.000 2.680 420 V HA 0.815 4.935 4.120 -0.001 0.000 0.309 420 V C -0.181 176.013 176.094 0.167 0.000 1.052 420 V CA -0.844 61.550 62.300 0.158 0.000 0.908 420 V CB 0.562 32.477 31.823 0.152 0.000 1.001 420 V HN 1.017 nan 8.190 nan 0.000 0.431 421 C N 2.447 121.875 119.300 0.213 0.000 2.630 421 C HA 0.537 4.996 4.460 -0.001 0.000 0.346 421 C C 1.313 176.429 174.990 0.209 0.000 1.245 421 C CA -0.317 58.813 59.018 0.186 0.000 1.804 421 C CB 1.698 29.565 27.740 0.212 0.000 2.279 421 C HN 0.975 nan 8.230 nan 0.000 0.498 422 D N 0.992 121.503 120.400 0.186 0.000 2.350 422 D HA -0.070 4.569 4.640 -0.001 0.000 0.216 422 D C 1.091 177.507 176.300 0.194 0.000 0.968 422 D CA 1.152 55.288 54.000 0.226 0.000 0.894 422 D CB -0.173 40.740 40.800 0.188 0.000 0.909 422 D HN 0.740 nan 8.370 nan 0.000 0.520 423 D N -1.065 119.434 120.400 0.165 0.000 2.388 423 D HA 0.260 4.900 4.640 -0.001 0.000 0.221 423 D C 0.903 177.264 176.300 0.102 0.000 1.133 423 D CA 0.249 54.326 54.000 0.128 0.000 0.831 423 D CB 0.076 40.946 40.800 0.117 0.000 0.962 423 D HN -0.030 nan 8.370 nan 0.000 0.502 424 A N -0.007 122.894 122.820 0.135 0.000 3.021 424 A HA -0.192 4.128 4.320 -0.001 0.000 0.257 424 A C 0.802 178.415 177.584 0.049 0.000 1.277 424 A CA 0.921 53.010 52.037 0.087 0.000 1.012 424 A CB -2.616 16.329 19.000 -0.091 0.000 1.147 424 A HN 0.819 nan 8.150 nan 0.000 0.861 425 S N -0.665 115.092 115.700 0.096 0.000 2.610 425 S HA 0.791 5.261 4.470 -0.001 0.000 0.273 425 S C -0.110 174.511 174.600 0.035 0.000 1.274 425 S CA -0.225 57.989 58.200 0.023 0.000 1.023 425 S CB 1.606 64.900 63.200 0.157 0.000 0.962 425 S HN 0.797 nan 8.310 nan 0.000 0.523 426 I N 1.457 121.891 120.570 -0.226 0.000 2.498 426 I HA 0.453 4.623 4.170 -0.001 0.000 0.290 426 I C -1.427 174.419 176.117 -0.452 0.000 1.032 426 I CA -0.592 60.609 61.300 -0.165 0.000 1.073 426 I CB 1.726 39.619 38.000 -0.179 0.000 1.251 426 I HN 0.695 nan 8.210 nan 0.000 0.426 427 W N 5.097 126.345 121.300 -0.085 0.000 2.656 427 W HA 0.591 5.250 4.660 -0.001 0.000 0.327 427 W C -0.166 176.298 176.519 -0.091 0.000 1.041 427 W CA -0.603 56.679 57.345 -0.104 0.000 1.229 427 W CB 1.351 30.821 29.460 0.016 0.000 1.397 427 W HN 0.272 nan 8.180 nan 0.000 0.479 428 R N 2.381 122.854 120.500 -0.046 0.000 2.338 428 R HA 0.522 4.861 4.340 -0.001 0.000 0.317 428 R C -1.594 174.638 176.300 -0.113 0.000 0.968 428 R CA -0.526 55.572 56.100 -0.003 0.000 0.849 428 R CB 0.847 31.148 30.300 0.002 0.000 1.128 428 R HN 0.612 nan 8.270 nan 0.000 0.448 429 W N 3.415 124.790 121.300 0.126 0.000 2.538 429 W HA 0.320 4.979 4.660 -0.001 0.000 0.322 429 W C -0.861 175.869 176.519 0.353 0.000 1.028 429 W CA -0.581 56.886 57.345 0.203 0.000 1.228 429 W CB 1.815 31.326 29.460 0.086 0.000 1.356 429 W HN 0.444 nan 8.180 nan 0.000 0.452 430 D N 1.868 122.558 120.400 0.484 0.000 2.168 430 D HA 0.248 4.888 4.640 -0.001 0.000 0.246 430 D C 0.066 176.502 176.300 0.226 0.000 1.050 430 D CA -0.857 53.353 54.000 0.349 0.000 0.857 430 D CB 1.116 42.023 40.800 0.179 0.000 1.169 430 D HN 0.162 nan 8.370 nan 0.000 0.453 431 R N 1.643 122.118 120.500 -0.043 0.000 2.585 431 R HA 0.112 4.452 4.340 -0.001 0.000 0.275 431 R C 0.063 176.136 176.300 -0.378 0.000 1.018 431 R CA -0.300 55.400 56.100 -0.667 0.000 1.072 431 R CB 0.350 30.352 30.300 -0.496 0.000 0.953 431 R HN 0.411 nan 8.270 nan 0.000 0.419 432 L N 0.000 120.931 121.223 -0.486 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 432 L CA 0.000 54.709 54.840 -0.218 0.000 0.813 432 L CB 0.000 41.958 42.059 -0.168 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502