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 2zqr_1_F DATA FIRST_RESID 75 DATA SEQUENCE DELRVRHLEE ENRGIVVLGI NRAYGKNSLS KNLIKMLSKA VDALKSDKKV DATA SEQUENCE RTIIIRSEVP GIFCAGADLK ERAKMSSSEV GPFVSKIRAV INDIANLPVP DATA SEQUENCE TIAAIDGLAL GGGLELALAC DIRVAASSAK MGLVETKLAI IPGGGGTQRL DATA SEQUENCE PRAIGMSLAK ELIFSARVLD GKEAKAVGLI SHVLEQNQEG DAAYRKALDL DATA SEQUENCE AREFLPQGPV AMRVAKLAIN QGMEVDLVTG LAIEEACYAQ TIPTKDRLEG DATA SEQUENCE LLAFKEKRPP RYKGE 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 75 D HA 0.000 nan 4.640 nan 0.000 0.175 75 D C 0.000 176.312 176.300 0.020 0.000 2.045 75 D CA 0.000 54.011 54.000 0.019 0.000 0.868 75 D CB 0.000 40.817 40.800 0.028 0.000 0.688 76 E N 0.205 120.419 120.200 0.022 0.000 2.285 76 E HA 0.091 4.443 4.350 0.004 0.000 0.194 76 E C 0.141 176.742 176.600 0.000 0.000 0.997 76 E CA 0.496 56.909 56.400 0.021 0.000 0.845 76 E CB 0.884 30.597 29.700 0.021 0.000 0.782 76 E HN 0.106 nan 8.360 nan 0.000 0.491 77 L N 1.185 122.407 121.223 -0.002 0.000 2.406 77 L HA 0.265 4.607 4.340 0.004 0.000 0.270 77 L C -1.030 175.835 176.870 -0.008 0.000 0.982 77 L CA -0.251 54.583 54.840 -0.012 0.000 0.843 77 L CB 1.345 43.398 42.059 -0.009 0.000 1.225 77 L HN -0.258 nan 8.230 nan 0.000 0.412 78 R N 3.888 124.378 120.500 -0.016 0.000 2.265 78 R HA 0.652 4.994 4.340 0.004 0.000 0.319 78 R C -1.176 175.118 176.300 -0.011 0.000 1.006 78 R CA -0.686 55.408 56.100 -0.011 0.000 0.880 78 R CB 1.742 32.029 30.300 -0.022 0.000 1.077 78 R HN 0.362 nan 8.270 nan 0.000 0.454 79 V N 5.514 125.431 119.914 0.004 0.000 2.325 79 V HA 0.301 4.423 4.120 0.004 0.000 0.280 79 V C -0.092 176.006 176.094 0.007 0.000 1.016 79 V CA -0.786 61.510 62.300 -0.007 0.000 0.818 79 V CB 1.016 32.846 31.823 0.013 0.000 1.019 79 V HN 0.738 nan 8.190 nan 0.000 0.434 80 R N 3.145 123.627 120.500 -0.030 0.000 2.532 80 R HA 0.626 4.969 4.340 0.004 0.000 0.295 80 R C -0.809 175.435 176.300 -0.092 0.000 0.968 80 R CA -0.750 55.352 56.100 0.004 0.000 0.916 80 R CB 1.632 31.946 30.300 0.023 0.000 1.124 80 R HN 0.590 nan 8.270 nan 0.000 0.463 81 H N 3.798 122.888 119.070 0.033 0.000 2.690 81 H HA 0.216 4.774 4.556 0.004 0.000 0.280 81 H C 0.214 175.562 175.328 0.034 0.000 1.138 81 H CA -0.493 55.575 56.048 0.033 0.000 1.241 81 H CB 0.858 30.635 29.762 0.026 0.000 1.394 81 H HN 0.341 nan 8.280 nan 0.000 0.489 82 L N 2.038 123.312 121.223 0.086 0.000 2.479 82 L HA 0.041 4.383 4.340 0.004 0.000 0.270 82 L C 1.002 177.916 176.870 0.073 0.000 1.236 82 L CA 0.456 55.340 54.840 0.073 0.000 0.823 82 L CB 0.446 42.537 42.059 0.054 0.000 1.098 82 L HN 0.515 nan 8.230 nan 0.000 0.500 83 E N 0.316 120.549 120.200 0.054 0.000 2.476 83 E HA 0.376 4.728 4.350 0.004 0.000 0.246 83 E C -0.217 176.400 176.600 0.029 0.000 0.872 83 E CA -0.719 55.707 56.400 0.043 0.000 0.867 83 E CB 1.082 30.806 29.700 0.039 0.000 1.533 83 E HN 0.514 nan 8.360 nan 0.000 0.399 84 E N 0.720 120.933 120.200 0.022 0.000 3.228 84 E HA -0.250 4.103 4.350 0.004 0.000 0.299 84 E C 1.114 177.719 176.600 0.009 0.000 1.446 84 E CA 1.406 57.815 56.400 0.014 0.000 1.835 84 E CB -1.098 28.609 29.700 0.012 0.000 1.933 84 E HN 0.789 nan 8.360 nan 0.000 0.511 85 E N 2.061 122.262 120.200 0.002 0.000 2.409 85 E HA -0.109 4.243 4.350 0.004 0.000 0.198 85 E C 0.882 177.477 176.600 -0.010 0.000 1.024 85 E CA 1.544 57.941 56.400 -0.006 0.000 0.861 85 E CB -0.536 29.155 29.700 -0.015 0.000 0.788 85 E HN 0.479 nan 8.360 nan 0.000 0.521 86 N N 0.552 119.250 118.700 -0.004 0.000 2.236 86 N HA 0.038 4.781 4.740 0.004 0.000 0.196 86 N C 0.166 175.685 175.510 0.015 0.000 1.114 86 N CA -0.404 52.642 53.050 -0.008 0.000 0.859 86 N CB 0.376 38.857 38.487 -0.011 0.000 0.982 86 N HN 0.011 nan 8.380 nan 0.000 0.493 87 R N 0.822 121.337 120.500 0.025 0.000 2.486 87 R HA -0.025 4.317 4.340 0.004 0.000 0.303 87 R C 0.720 177.050 176.300 0.049 0.000 0.958 87 R CA 1.327 57.452 56.100 0.042 0.000 1.077 87 R CB -0.121 30.201 30.300 0.038 0.000 0.921 87 R HN 0.356 nan 8.270 nan 0.000 0.406 88 G N 3.901 112.741 108.800 0.068 0.000 2.211 88 G HA2 -0.204 3.758 3.960 0.004 0.000 0.201 88 G HA3 -0.204 3.758 3.960 0.004 0.000 0.201 88 G C 0.066 175.002 174.900 0.060 0.000 0.997 88 G CA -0.251 44.893 45.100 0.073 0.000 0.652 88 G HN 0.549 nan 8.290 nan 0.000 0.500 89 I N 1.469 122.062 120.570 0.039 0.000 2.359 89 I HA 0.563 4.736 4.170 0.004 0.000 0.294 89 I C -0.002 176.105 176.117 -0.017 0.000 0.987 89 I CA -1.103 60.206 61.300 0.015 0.000 1.225 89 I CB 1.966 39.964 38.000 -0.003 0.000 1.366 89 I HN -0.115 nan 8.210 nan 0.000 0.466 90 V N 7.192 127.075 119.914 -0.051 0.000 2.448 90 V HA 0.392 4.514 4.120 0.004 0.000 0.295 90 V C -0.152 175.901 176.094 -0.068 0.000 1.025 90 V CA -0.652 61.551 62.300 -0.162 0.000 0.859 90 V CB 2.071 33.728 31.823 -0.276 0.000 0.988 90 V HN 0.368 nan 8.190 nan 0.000 0.431 91 V N 6.204 126.089 119.914 -0.049 0.000 2.483 91 V HA 0.522 4.645 4.120 0.004 0.000 0.295 91 V C -0.580 175.509 176.094 -0.008 0.000 1.035 91 V CA -0.654 61.664 62.300 0.029 0.000 0.896 91 V CB 1.758 33.648 31.823 0.112 0.000 0.986 91 V HN 0.587 nan 8.190 nan 0.000 0.447 92 L N 4.235 125.465 121.223 0.010 0.000 2.318 92 L HA 0.734 5.076 4.340 0.004 0.000 0.277 92 L C 0.532 177.390 176.870 -0.020 0.000 1.008 92 L CA 0.288 55.122 54.840 -0.011 0.000 0.846 92 L CB 1.465 43.520 42.059 -0.006 0.000 1.220 92 L HN 0.774 nan 8.230 nan 0.000 0.423 93 G N 4.417 113.191 108.800 -0.044 0.000 2.416 93 G HA2 0.642 4.605 3.960 0.004 0.000 0.324 93 G HA3 0.642 4.605 3.960 0.004 0.000 0.324 93 G C -0.497 174.355 174.900 -0.079 0.000 1.194 93 G CA -0.446 44.610 45.100 -0.073 0.000 0.922 93 G HN 0.446 nan 8.290 nan 0.000 0.467 94 I N 2.069 122.571 120.570 -0.112 0.000 2.312 94 I HA 0.156 4.328 4.170 0.004 0.000 0.291 94 I C -0.191 175.876 176.117 -0.084 0.000 1.031 94 I CA -0.598 60.636 61.300 -0.109 0.000 1.293 94 I CB 1.440 39.334 38.000 -0.176 0.000 1.403 94 I HN 0.345 nan 8.210 nan 0.000 0.484 95 N N 6.827 125.498 118.700 -0.048 0.000 2.696 95 N HA 0.357 5.099 4.740 0.004 0.000 0.246 95 N C -0.641 174.876 175.510 0.011 0.000 1.057 95 N CA -0.500 52.533 53.050 -0.028 0.000 0.867 95 N CB 0.584 39.055 38.487 -0.026 0.000 1.141 95 N HN 0.468 nan 8.380 nan 0.000 0.517 96 R N 2.276 122.787 120.500 0.018 0.000 2.522 96 R HA 0.263 4.605 4.340 0.004 0.000 0.314 96 R C 0.577 176.925 176.300 0.080 0.000 1.178 96 R CA -0.107 56.042 56.100 0.082 0.000 1.294 96 R CB 0.392 30.730 30.300 0.064 0.000 1.345 96 R HN 0.456 nan 8.270 nan 0.000 0.710 97 A N 0.259 123.094 122.820 0.025 0.000 1.997 97 A HA -0.262 4.061 4.320 0.004 0.000 0.221 97 A C 1.323 178.939 177.584 0.053 0.000 1.172 97 A CA 1.388 53.426 52.037 0.001 0.000 0.645 97 A CB -0.457 18.508 19.000 -0.058 0.000 0.813 97 A HN 0.507 nan 8.150 nan 0.000 0.454 98 Y N -0.406 119.887 120.300 -0.012 0.000 2.144 98 Y HA -0.221 4.331 4.550 0.004 0.000 0.277 98 Y C 1.990 177.886 175.900 -0.006 0.000 1.229 98 Y CA 1.544 59.639 58.100 -0.009 0.000 1.144 98 Y CB -0.398 38.056 38.460 -0.010 0.000 0.953 98 Y HN 0.353 nan 8.280 nan 0.000 0.515 99 G N -1.586 107.315 108.800 0.169 0.000 4.849 99 G HA2 0.263 4.225 3.960 0.004 0.000 0.247 99 G HA3 0.263 4.225 3.960 0.004 0.000 0.247 99 G C -0.220 174.714 174.900 0.056 0.000 1.128 99 G CA -0.437 44.717 45.100 0.090 0.000 0.864 99 G HN 0.158 nan 8.290 nan 0.000 0.567 100 K N 1.083 121.512 120.400 0.047 0.000 3.078 100 K HA -0.234 4.089 4.320 0.004 0.000 0.261 100 K C 0.187 176.796 176.600 0.016 0.000 0.947 100 K CA 0.498 56.803 56.287 0.030 0.000 0.702 100 K CB -0.990 31.530 32.500 0.034 0.000 1.318 100 K HN 0.524 nan 8.250 nan 0.000 0.473 101 N N -0.361 118.343 118.700 0.007 0.000 2.686 101 N HA -0.173 4.569 4.740 0.004 0.000 0.261 101 N C -0.163 175.336 175.510 -0.018 0.000 1.001 101 N CA 1.641 54.677 53.050 -0.024 0.000 0.764 101 N CB -0.972 37.465 38.487 -0.084 0.000 0.898 101 N HN 0.679 nan 8.380 nan 0.000 0.544 102 S N -0.961 114.745 115.700 0.011 0.000 2.562 102 S HA 0.462 4.934 4.470 0.004 0.000 0.275 102 S C 0.793 175.414 174.600 0.036 0.000 1.281 102 S CA -0.990 57.226 58.200 0.026 0.000 1.045 102 S CB 1.422 64.647 63.200 0.040 0.000 0.962 102 S HN 0.309 nan 8.310 nan 0.000 0.503 103 L N 3.894 125.144 121.223 0.046 0.000 2.449 103 L HA 0.111 4.453 4.340 0.004 0.000 0.266 103 L C 1.056 178.028 176.870 0.169 0.000 1.321 103 L CA -0.409 54.468 54.840 0.062 0.000 1.194 103 L CB -1.458 40.613 42.059 0.020 0.000 1.384 103 L HN 0.852 nan 8.230 nan 0.000 0.438 104 S N -0.067 115.715 115.700 0.137 0.000 2.652 104 S HA 0.178 4.651 4.470 0.004 0.000 0.270 104 S C 1.073 175.801 174.600 0.214 0.000 1.243 104 S CA -0.853 57.442 58.200 0.158 0.000 0.999 104 S CB 1.936 65.169 63.200 0.054 0.000 0.973 104 S HN 0.491 nan 8.310 nan 0.000 0.544 105 K N 1.744 122.244 120.400 0.167 0.000 2.144 105 K HA -0.272 4.050 4.320 0.004 0.000 0.209 105 K C 1.718 178.393 176.600 0.125 0.000 1.047 105 K CA 2.298 58.694 56.287 0.181 0.000 0.927 105 K CB -0.668 31.814 32.500 -0.029 0.000 0.716 105 K HN 0.708 nan 8.250 nan 0.000 0.454 106 N N 0.098 118.835 118.700 0.062 0.000 2.132 106 N HA -0.130 4.612 4.740 0.004 0.000 0.187 106 N C 1.761 177.294 175.510 0.038 0.000 1.038 106 N CA 1.392 54.464 53.050 0.036 0.000 0.846 106 N CB -0.337 38.154 38.487 0.007 0.000 1.012 106 N HN 0.241 nan 8.380 nan 0.000 0.429 107 L N 1.697 122.941 121.223 0.035 0.000 2.137 107 L HA -0.157 4.186 4.340 0.004 0.000 0.213 107 L C 2.143 179.026 176.870 0.021 0.000 1.085 107 L CA 1.258 56.110 54.840 0.020 0.000 0.760 107 L CB -0.608 41.459 42.059 0.013 0.000 0.893 107 L HN 0.223 nan 8.230 nan 0.000 0.434 108 I N -0.263 120.335 120.570 0.045 0.000 2.113 108 I HA -0.305 3.868 4.170 0.004 0.000 0.238 108 I C 2.490 178.621 176.117 0.024 0.000 1.070 108 I CA 1.596 62.913 61.300 0.028 0.000 1.332 108 I CB -1.316 36.717 38.000 0.055 0.000 1.044 108 I HN 0.418 nan 8.210 nan 0.000 0.402 109 K N 0.669 121.095 120.400 0.043 0.000 2.020 109 K HA -0.220 4.102 4.320 0.004 0.000 0.212 109 K C 2.249 178.860 176.600 0.019 0.000 1.050 109 K CA 1.773 58.079 56.287 0.031 0.000 0.929 109 K CB -0.106 32.416 32.500 0.035 0.000 0.714 109 K HN 0.171 nan 8.250 nan 0.000 0.443 110 M N 0.378 119.988 119.600 0.016 0.000 2.080 110 M HA -0.196 4.286 4.480 0.004 0.000 0.260 110 M C 2.296 178.600 176.300 0.007 0.000 1.068 110 M CA 1.189 56.495 55.300 0.011 0.000 1.109 110 M CB -0.354 32.251 32.600 0.008 0.000 1.342 110 M HN 0.215 nan 8.290 nan 0.000 0.405 111 L N -0.144 121.080 121.223 0.002 0.000 1.989 111 L HA -0.200 4.142 4.340 0.004 0.000 0.211 111 L C 2.642 179.511 176.870 -0.001 0.000 1.071 111 L CA 2.101 56.939 54.840 -0.005 0.000 0.749 111 L CB -0.974 41.077 42.059 -0.014 0.000 0.890 111 L HN 0.233 nan 8.230 nan 0.000 0.431 112 S N -0.948 114.751 115.700 -0.001 0.000 2.374 112 S HA -0.306 4.166 4.470 0.004 0.000 0.227 112 S C 2.154 176.758 174.600 0.006 0.000 1.037 112 S CA 1.839 60.039 58.200 -0.000 0.000 1.024 112 S CB -0.353 62.847 63.200 -0.000 0.000 0.861 112 S HN 0.490 nan 8.310 nan 0.000 0.456 113 K N 1.320 121.725 120.400 0.009 0.000 2.032 113 K HA 0.004 4.327 4.320 0.004 0.000 0.209 113 K C 2.023 178.633 176.600 0.016 0.000 1.048 113 K CA 1.664 57.959 56.287 0.013 0.000 0.927 113 K CB -0.885 31.624 32.500 0.014 0.000 0.712 113 K HN 0.335 nan 8.250 nan 0.000 0.441 114 A N 0.126 122.955 122.820 0.014 0.000 1.858 114 A HA -0.114 4.209 4.320 0.004 0.000 0.216 114 A C 2.340 179.935 177.584 0.018 0.000 1.190 114 A CA 1.973 54.021 52.037 0.018 0.000 0.617 114 A CB -0.916 18.091 19.000 0.011 0.000 0.827 114 A HN 0.141 nan 8.150 nan 0.000 0.443 115 V N 0.627 120.548 119.914 0.012 0.000 2.343 115 V HA -0.260 3.862 4.120 0.004 0.000 0.247 115 V C 2.261 178.364 176.094 0.015 0.000 1.051 115 V CA 2.292 64.600 62.300 0.012 0.000 1.036 115 V CB -0.906 30.922 31.823 0.007 0.000 0.654 115 V HN 0.486 nan 8.190 nan 0.000 0.451 116 D N 0.464 120.872 120.400 0.014 0.000 2.092 116 D HA -0.170 4.472 4.640 0.004 0.000 0.193 116 D C 2.295 178.607 176.300 0.020 0.000 0.994 116 D CA 1.868 55.876 54.000 0.014 0.000 0.828 116 D CB -0.434 40.373 40.800 0.012 0.000 0.963 116 D HN 0.402 nan 8.370 nan 0.000 0.450 117 A N 0.812 123.647 122.820 0.025 0.000 1.927 117 A HA -0.210 4.112 4.320 0.004 0.000 0.220 117 A C 2.471 180.081 177.584 0.044 0.000 1.185 117 A CA 1.385 53.443 52.037 0.035 0.000 0.639 117 A CB -0.969 18.057 19.000 0.043 0.000 0.820 117 A HN 0.282 nan 8.150 nan 0.000 0.451 118 L N -0.986 120.262 121.223 0.042 0.000 2.141 118 L HA -0.183 4.159 4.340 0.004 0.000 0.209 118 L C 2.448 179.340 176.870 0.037 0.000 1.094 118 L CA 1.527 56.395 54.840 0.046 0.000 0.763 118 L CB -0.374 41.704 42.059 0.032 0.000 0.908 118 L HN 0.365 nan 8.230 nan 0.000 0.437 119 K N -0.096 120.320 120.400 0.027 0.000 2.152 119 K HA -0.145 4.177 4.320 0.004 0.000 0.206 119 K C 1.960 178.573 176.600 0.021 0.000 1.048 119 K CA 1.718 58.017 56.287 0.020 0.000 0.933 119 K CB -0.176 32.332 32.500 0.014 0.000 0.721 119 K HN 0.394 nan 8.250 nan 0.000 0.447 120 S N 0.042 115.757 115.700 0.025 0.000 2.540 120 S HA 0.007 4.479 4.470 0.004 0.000 0.218 120 S C 0.245 174.864 174.600 0.031 0.000 0.977 120 S CA -0.500 57.714 58.200 0.023 0.000 0.918 120 S CB 0.150 63.361 63.200 0.019 0.000 0.806 120 S HN 0.063 nan 8.310 nan 0.000 0.496 121 D N 2.716 123.144 120.400 0.047 0.000 2.342 121 D HA 0.134 4.776 4.640 0.004 0.000 0.260 121 D C 0.794 177.127 176.300 0.055 0.000 1.278 121 D CA 0.153 54.193 54.000 0.067 0.000 0.910 121 D CB 0.807 41.676 40.800 0.114 0.000 1.079 121 D HN 0.325 nan 8.370 nan 0.000 0.496 122 K N 2.961 123.385 120.400 0.040 0.000 2.147 122 K HA -0.168 4.154 4.320 0.004 0.000 0.205 122 K C 1.789 178.413 176.600 0.040 0.000 1.049 122 K CA 1.092 57.398 56.287 0.032 0.000 0.936 122 K CB 0.187 32.698 32.500 0.019 0.000 0.722 122 K HN 0.448 nan 8.250 nan 0.000 0.446 123 K N 0.507 120.940 120.400 0.055 0.000 2.242 123 K HA 0.086 4.408 4.320 0.004 0.000 0.200 123 K C 0.587 177.238 176.600 0.084 0.000 1.050 123 K CA 0.021 56.346 56.287 0.065 0.000 0.981 123 K CB -0.115 32.423 32.500 0.062 0.000 0.795 123 K HN -0.217 nan 8.250 nan 0.000 0.477 124 V N 2.806 122.783 119.914 0.105 0.000 2.752 124 V HA -0.070 4.052 4.120 0.004 0.000 0.306 124 V C 1.053 177.189 176.094 0.069 0.000 1.099 124 V CA 0.555 62.910 62.300 0.092 0.000 1.240 124 V CB 0.509 32.379 31.823 0.078 0.000 0.887 124 V HN 0.410 nan 8.190 nan 0.000 0.499 125 R N 1.393 121.936 120.500 0.072 0.000 2.469 125 R HA 0.263 4.606 4.340 0.004 0.000 0.250 125 R C -0.180 176.179 176.300 0.099 0.000 0.909 125 R CA 0.164 56.311 56.100 0.078 0.000 1.050 125 R CB 1.055 31.408 30.300 0.088 0.000 1.256 125 R HN 0.774 nan 8.270 nan 0.000 0.550 126 T N 0.689 115.300 114.554 0.096 0.000 3.087 126 T HA 0.366 4.718 4.350 0.004 0.000 0.351 126 T C -1.438 173.307 174.700 0.075 0.000 1.520 126 T CA -0.540 61.634 62.100 0.124 0.000 1.111 126 T CB 2.317 71.303 68.868 0.197 0.000 1.353 126 T HN -0.120 nan 8.240 nan 0.000 0.481 127 I N 2.927 123.543 120.570 0.076 0.000 2.474 127 I HA 0.568 4.740 4.170 0.004 0.000 0.294 127 I C -0.932 175.227 176.117 0.069 0.000 1.005 127 I CA -0.859 60.471 61.300 0.050 0.000 1.113 127 I CB 1.771 39.795 38.000 0.041 0.000 1.289 127 I HN 0.525 nan 8.210 nan 0.000 0.436 128 I N 6.681 127.292 120.570 0.069 0.000 2.465 128 I HA 0.434 4.607 4.170 0.004 0.000 0.291 128 I C -0.049 176.145 176.117 0.128 0.000 1.014 128 I CA -0.291 61.071 61.300 0.103 0.000 1.093 128 I CB 1.717 39.783 38.000 0.110 0.000 1.267 128 I HN 0.261 nan 8.210 nan 0.000 0.431 129 I N 6.863 127.526 120.570 0.156 0.000 2.378 129 I HA 0.607 4.780 4.170 0.004 0.000 0.291 129 I C -0.187 176.089 176.117 0.264 0.000 0.992 129 I CA -0.668 60.729 61.300 0.161 0.000 1.154 129 I CB 1.166 39.263 38.000 0.161 0.000 1.315 129 I HN 0.648 nan 8.210 nan 0.000 0.448 130 R N 3.736 124.344 120.500 0.180 0.000 2.781 130 R HA 0.674 5.017 4.340 0.004 0.000 0.268 130 R C -1.198 175.105 176.300 0.005 0.000 1.047 130 R CA -0.842 55.394 56.100 0.227 0.000 0.925 130 R CB 1.104 31.527 30.300 0.205 0.000 1.246 130 R HN 0.389 nan 8.270 nan 0.000 0.456 131 S N -1.169 114.543 115.700 0.019 0.000 2.537 131 S HA 0.355 4.828 4.470 0.004 0.000 0.301 131 S C -0.418 174.136 174.600 -0.077 0.000 1.092 131 S CA -0.672 57.483 58.200 -0.075 0.000 1.048 131 S CB 1.397 64.566 63.200 -0.051 0.000 1.053 131 S HN 0.682 nan 8.310 nan 0.000 0.501 132 E N 1.816 121.963 120.200 -0.090 0.000 2.465 132 E HA 0.235 4.587 4.350 0.004 0.000 0.195 132 E C -0.914 175.648 176.600 -0.064 0.000 1.028 132 E CA 0.005 56.349 56.400 -0.094 0.000 0.899 132 E CB 0.906 30.549 29.700 -0.095 0.000 1.032 132 E HN 0.375 nan 8.360 nan 0.000 0.468 133 V N 3.065 122.952 119.914 -0.045 0.000 2.284 133 V HA 0.224 4.347 4.120 0.004 0.000 0.274 133 V C -2.357 173.732 176.094 -0.009 0.000 1.023 133 V CA -2.095 60.186 62.300 -0.030 0.000 0.808 133 V CB 0.781 32.588 31.823 -0.027 0.000 1.035 133 V HN 0.041 nan 8.190 nan 0.000 0.445 134 P HA 0.094 nan 4.420 nan 0.000 0.263 134 P C 1.183 178.494 177.300 0.019 0.000 1.168 134 P CA 1.825 64.929 63.100 0.008 0.000 0.759 134 P CB 0.492 32.191 31.700 -0.001 0.000 0.782 135 G N 2.285 111.106 108.800 0.035 0.000 2.284 135 G HA2 -0.252 3.711 3.960 0.004 0.000 0.247 135 G HA3 -0.252 3.711 3.960 0.004 0.000 0.247 135 G C 0.095 175.030 174.900 0.059 0.000 1.012 135 G CA -0.070 45.054 45.100 0.040 0.000 0.618 135 G HN 0.521 nan 8.290 nan 0.000 0.521 136 I N 0.227 120.836 120.570 0.065 0.000 2.465 136 I HA 0.548 4.721 4.170 0.004 0.000 0.291 136 I C 0.836 177.028 176.117 0.125 0.000 1.014 136 I CA -1.076 60.274 61.300 0.083 0.000 1.093 136 I CB 1.575 39.601 38.000 0.043 0.000 1.267 136 I HN 0.022 nan 8.210 nan 0.000 0.431 137 F N 5.609 125.565 119.950 0.010 0.000 2.204 137 F HA 0.338 4.867 4.527 0.004 0.000 0.276 137 F C 0.561 176.368 175.800 0.013 0.000 1.085 137 F CA 0.054 58.061 58.000 0.011 0.000 1.160 137 F CB 0.558 39.568 39.000 0.016 0.000 1.091 137 F HN 0.468 nan 8.300 nan 0.000 0.522 138 C N 0.867 120.180 119.300 0.021 0.000 3.018 138 C HA 0.635 5.097 4.460 0.004 0.000 0.413 138 C C 0.635 175.668 174.990 0.073 0.000 1.015 138 C CA -0.441 58.539 59.018 -0.064 0.000 1.233 138 C CB 0.023 27.632 27.740 -0.219 0.000 1.630 138 C HN 0.712 nan 8.230 nan 0.000 0.532 139 A N 3.762 126.610 122.820 0.048 0.000 2.259 139 A HA 0.583 4.905 4.320 0.004 0.000 0.208 139 A C 1.470 179.087 177.584 0.055 0.000 1.201 139 A CA 1.530 53.603 52.037 0.060 0.000 0.824 139 A CB -0.943 18.086 19.000 0.048 0.000 0.838 139 A HN 2.805 nan 8.150 nan 0.000 0.485 140 G N -1.480 107.348 108.800 0.048 0.000 2.660 140 G HA2 0.313 4.275 3.960 0.004 0.000 0.215 140 G HA3 0.313 4.275 3.960 0.004 0.000 0.215 140 G C 0.299 175.230 174.900 0.051 0.000 1.345 140 G CA -0.459 44.668 45.100 0.045 0.000 0.877 140 G HN 1.767 nan 8.290 nan 0.000 0.549 141 A N -0.164 122.692 122.820 0.060 0.000 2.609 141 A HA 0.376 4.699 4.320 0.004 0.000 0.232 141 A C 0.711 178.360 177.584 0.108 0.000 1.041 141 A CA 1.379 53.481 52.037 0.109 0.000 0.753 141 A CB 0.077 19.153 19.000 0.126 0.000 0.966 141 A HN 1.279 nan 8.150 nan 0.000 0.510 142 D N 2.047 122.529 120.400 0.137 0.000 2.342 142 D HA 0.088 4.731 4.640 0.004 0.000 0.260 142 D C 1.017 177.352 176.300 0.059 0.000 1.278 142 D CA 0.051 54.099 54.000 0.080 0.000 0.910 142 D CB 0.404 41.242 40.800 0.063 0.000 1.079 142 D HN 0.508 nan 8.370 nan 0.000 0.496 143 L N 4.592 125.841 121.223 0.043 0.000 2.141 143 L HA -0.133 4.209 4.340 0.004 0.000 0.209 143 L C 2.139 179.015 176.870 0.010 0.000 1.094 143 L CA 0.805 55.664 54.840 0.031 0.000 0.763 143 L CB 0.040 42.117 42.059 0.030 0.000 0.908 143 L HN 0.274 nan 8.230 nan 0.000 0.437 144 K N 0.390 120.792 120.400 0.003 0.000 1.991 144 K HA -0.222 4.101 4.320 0.004 0.000 0.212 144 K C 1.868 178.448 176.600 -0.033 0.000 1.049 144 K CA 1.910 58.189 56.287 -0.013 0.000 0.932 144 K CB -0.417 32.075 32.500 -0.014 0.000 0.717 144 K HN 0.497 nan 8.250 nan 0.000 0.441 145 E N 0.197 120.366 120.200 -0.051 0.000 2.085 145 E HA -0.217 4.135 4.350 0.004 0.000 0.194 145 E C 2.105 178.639 176.600 -0.110 0.000 0.994 145 E CA 0.864 57.202 56.400 -0.104 0.000 0.801 145 E CB -0.166 29.434 29.700 -0.166 0.000 0.743 145 E HN 0.065 nan 8.360 nan 0.000 0.453 146 R N 1.449 121.909 120.500 -0.068 0.000 2.117 146 R HA -0.146 4.196 4.340 0.004 0.000 0.243 146 R C 1.891 178.173 176.300 -0.030 0.000 1.143 146 R CA 1.688 57.766 56.100 -0.036 0.000 0.968 146 R CB -0.697 29.619 30.300 0.026 0.000 0.863 146 R HN 0.178 nan 8.270 nan 0.000 0.444 147 A N -0.124 122.681 122.820 -0.026 0.000 2.119 147 A HA -0.034 4.288 4.320 0.004 0.000 0.217 147 A C 1.683 179.248 177.584 -0.030 0.000 1.153 147 A CA 1.127 53.152 52.037 -0.020 0.000 0.692 147 A CB -0.219 18.773 19.000 -0.013 0.000 0.799 147 A HN 0.362 nan 8.150 nan 0.000 0.458 148 K N -0.559 119.812 120.400 -0.049 0.000 2.356 148 K HA 0.153 4.475 4.320 0.004 0.000 0.195 148 K C 0.455 177.021 176.600 -0.058 0.000 1.037 148 K CA 0.248 56.503 56.287 -0.053 0.000 1.014 148 K CB -0.019 32.442 32.500 -0.066 0.000 0.815 148 K HN 0.738 nan 8.250 nan 0.000 0.507 149 M N 0.642 120.202 119.600 -0.066 0.000 2.277 149 M HA 0.265 4.748 4.480 0.004 0.000 0.350 149 M C 0.141 176.424 176.300 -0.029 0.000 1.180 149 M CA -0.717 54.547 55.300 -0.060 0.000 1.103 149 M CB 1.425 33.971 32.600 -0.090 0.000 1.577 149 M HN -0.195 nan 8.290 nan 0.000 0.459 150 S N 1.208 116.895 115.700 -0.020 0.000 2.603 150 S HA 0.195 4.668 4.470 0.004 0.000 0.268 150 S C 1.067 175.668 174.600 0.003 0.000 1.317 150 S CA -0.230 57.966 58.200 -0.007 0.000 1.012 150 S CB 1.069 64.265 63.200 -0.006 0.000 0.926 150 S HN 0.882 nan 8.310 nan 0.000 0.539 151 S N 1.095 116.800 115.700 0.008 0.000 2.420 151 S HA -0.169 4.303 4.470 0.004 0.000 0.237 151 S C 1.788 176.401 174.600 0.021 0.000 1.023 151 S CA 1.300 59.510 58.200 0.017 0.000 0.991 151 S CB -1.073 62.136 63.200 0.015 0.000 0.792 151 S HN 0.838 nan 8.310 nan 0.000 0.488 152 S N 1.299 117.008 115.700 0.015 0.000 2.507 152 S HA -0.036 4.436 4.470 0.004 0.000 0.235 152 S C 1.518 176.132 174.600 0.023 0.000 0.988 152 S CA 0.850 59.060 58.200 0.016 0.000 0.944 152 S CB -0.304 62.902 63.200 0.010 0.000 0.762 152 S HN 0.760 nan 8.310 nan 0.000 0.526 153 E N -0.494 119.720 120.200 0.023 0.000 2.434 153 E HA 0.105 4.457 4.350 0.004 0.000 0.207 153 E C 1.815 178.457 176.600 0.069 0.000 0.929 153 E CA 0.212 56.630 56.400 0.031 0.000 1.001 153 E CB 0.109 29.807 29.700 -0.003 0.000 1.016 153 E HN 0.272 nan 8.360 nan 0.000 0.502 154 V N 1.624 121.576 119.914 0.064 0.000 2.214 154 V HA -0.250 3.872 4.120 0.004 0.000 0.245 154 V C 2.459 178.626 176.094 0.121 0.000 1.047 154 V CA 2.366 64.728 62.300 0.104 0.000 0.998 154 V CB -1.217 30.649 31.823 0.071 0.000 0.633 154 V HN 0.439 nan 8.190 nan 0.000 0.446 155 G N 0.707 109.552 108.800 0.075 0.000 2.703 155 G HA2 -0.298 3.664 3.960 0.004 0.000 0.222 155 G HA3 -0.298 3.664 3.960 0.004 0.000 0.222 155 G C -0.204 174.735 174.900 0.064 0.000 1.183 155 G CA 1.702 46.837 45.100 0.058 0.000 0.775 155 G HN 0.517 nan 8.290 nan 0.000 0.615 156 P HA -0.116 nan 4.420 nan 0.000 0.214 156 P C 1.701 179.066 177.300 0.108 0.000 1.163 156 P CA 1.016 64.163 63.100 0.079 0.000 0.883 156 P CB -0.195 31.555 31.700 0.083 0.000 0.788 157 F N 0.159 120.110 119.950 0.002 0.000 2.134 157 F HA -0.181 4.348 4.527 0.004 0.000 0.299 157 F C 1.917 177.719 175.800 0.003 0.000 1.097 157 F CA 1.304 59.305 58.000 0.002 0.000 1.264 157 F CB -0.922 38.078 39.000 0.001 0.000 1.001 157 F HN -0.304 nan 8.300 nan 0.000 0.479 158 V N -0.616 119.280 119.914 -0.030 0.000 2.343 158 V HA -0.280 3.842 4.120 0.004 0.000 0.247 158 V C 2.443 178.454 176.094 -0.138 0.000 1.051 158 V CA 2.076 64.305 62.300 -0.119 0.000 1.036 158 V CB -1.038 30.788 31.823 0.004 0.000 0.654 158 V HN 0.340 nan 8.190 nan 0.000 0.451 159 S N -0.691 114.966 115.700 -0.072 0.000 2.402 159 S HA -0.198 4.274 4.470 0.004 0.000 0.229 159 S C 2.001 176.545 174.600 -0.092 0.000 1.021 159 S CA 1.483 59.647 58.200 -0.060 0.000 0.974 159 S CB -0.260 62.928 63.200 -0.021 0.000 0.800 159 S HN 0.604 nan 8.310 nan 0.000 0.484 160 K N 0.973 121.296 120.400 -0.128 0.000 2.057 160 K HA -0.110 4.212 4.320 0.004 0.000 0.207 160 K C 1.803 178.286 176.600 -0.196 0.000 1.049 160 K CA 1.138 57.342 56.287 -0.138 0.000 0.931 160 K CB -0.164 32.257 32.500 -0.132 0.000 0.714 160 K HN 0.176 nan 8.250 nan 0.000 0.440 161 I N 1.493 121.872 120.570 -0.317 0.000 2.058 161 I HA -0.293 3.879 4.170 0.004 0.000 0.235 161 I C 2.540 178.572 176.117 -0.142 0.000 1.053 161 I CA 1.461 62.600 61.300 -0.267 0.000 1.313 161 I CB -1.439 36.376 38.000 -0.307 0.000 1.039 161 I HN 0.318 nan 8.210 nan 0.000 0.396 162 R N 0.697 121.127 120.500 -0.116 0.000 2.153 162 R HA -0.254 4.088 4.340 0.004 0.000 0.252 162 R C 2.207 178.474 176.300 -0.053 0.000 1.158 162 R CA 2.058 58.117 56.100 -0.067 0.000 0.975 162 R CB -0.165 30.104 30.300 -0.052 0.000 0.871 162 R HN 0.446 nan 8.270 nan 0.000 0.450 163 A N -0.184 122.599 122.820 -0.061 0.000 1.855 163 A HA -0.082 4.240 4.320 0.004 0.000 0.215 163 A C 2.248 179.809 177.584 -0.038 0.000 1.191 163 A CA 1.500 53.512 52.037 -0.043 0.000 0.613 163 A CB -0.504 18.471 19.000 -0.041 0.000 0.829 163 A HN 0.214 nan 8.150 nan 0.000 0.442 164 V N 0.360 120.244 119.914 -0.050 0.000 2.407 164 V HA -0.246 3.877 4.120 0.004 0.000 0.248 164 V C 2.391 178.469 176.094 -0.027 0.000 1.055 164 V CA 1.890 64.168 62.300 -0.037 0.000 1.049 164 V CB -0.710 31.085 31.823 -0.046 0.000 0.662 164 V HN 0.547 nan 8.190 nan 0.000 0.455 165 I N 0.590 121.140 120.570 -0.033 0.000 2.315 165 I HA -0.224 3.948 4.170 0.004 0.000 0.248 165 I C 2.391 178.503 176.117 -0.008 0.000 1.117 165 I CA 1.743 63.033 61.300 -0.016 0.000 1.404 165 I CB -0.456 37.533 38.000 -0.018 0.000 1.071 165 I HN 0.380 nan 8.210 nan 0.000 0.419 166 N N 1.010 119.701 118.700 -0.015 0.000 2.244 166 N HA -0.198 4.545 4.740 0.004 0.000 0.183 166 N C 1.438 176.945 175.510 -0.005 0.000 1.016 166 N CA 1.385 54.430 53.050 -0.009 0.000 0.866 166 N CB -0.037 38.442 38.487 -0.013 0.000 0.980 166 N HN 0.179 nan 8.380 nan 0.000 0.430 167 D N -0.004 120.392 120.400 -0.006 0.000 2.178 167 D HA -0.061 4.581 4.640 0.004 0.000 0.202 167 D C 1.856 178.158 176.300 0.004 0.000 0.974 167 D CA 0.624 54.623 54.000 -0.002 0.000 0.841 167 D CB -0.102 40.696 40.800 -0.003 0.000 0.953 167 D HN 0.414 nan 8.370 nan 0.000 0.478 168 I N 0.923 121.496 120.570 0.006 0.000 2.394 168 I HA -0.203 3.970 4.170 0.004 0.000 0.251 168 I C 2.303 178.430 176.117 0.017 0.000 1.136 168 I CA 0.670 61.979 61.300 0.015 0.000 1.425 168 I CB -0.111 37.901 38.000 0.020 0.000 1.079 168 I HN -0.080 nan 8.210 nan 0.000 0.425 169 A N 0.456 123.283 122.820 0.012 0.000 2.067 169 A HA -0.095 4.227 4.320 0.004 0.000 0.219 169 A C 1.560 179.148 177.584 0.006 0.000 1.158 169 A CA 1.220 53.263 52.037 0.010 0.000 0.661 169 A CB -0.316 18.687 19.000 0.005 0.000 0.801 169 A HN 0.409 nan 8.150 nan 0.000 0.452 170 N N 0.136 118.838 118.700 0.004 0.000 2.321 170 N HA 0.239 4.982 4.740 0.004 0.000 0.242 170 N C -0.516 174.996 175.510 0.003 0.000 1.141 170 N CA -0.049 53.002 53.050 0.001 0.000 0.864 170 N CB 0.294 38.780 38.487 -0.001 0.000 1.100 170 N HN 0.395 nan 8.380 nan 0.000 0.510 171 L N 1.288 122.516 121.223 0.008 0.000 2.485 171 L HA 0.084 4.426 4.340 0.004 0.000 0.275 171 L C -0.894 175.980 176.870 0.006 0.000 1.207 171 L CA -1.091 53.755 54.840 0.011 0.000 0.855 171 L CB 0.443 42.513 42.059 0.018 0.000 1.114 171 L HN -0.137 nan 8.230 nan 0.000 0.485 172 P HA -0.114 nan 4.420 nan 0.000 0.220 172 P C 0.019 177.315 177.300 -0.006 0.000 1.148 172 P CA 0.751 63.850 63.100 -0.002 0.000 0.803 172 P CB 0.069 31.770 31.700 0.002 0.000 0.782 173 V N -6.646 113.271 119.914 0.005 0.000 3.093 173 V HA 0.632 4.754 4.120 0.004 0.000 0.320 173 V C -2.786 173.314 176.094 0.011 0.000 1.093 173 V CA -3.268 59.036 62.300 0.006 0.000 1.016 173 V CB 0.743 32.584 31.823 0.029 0.000 1.096 173 V HN -0.309 nan 8.190 nan 0.000 0.452 174 P HA 0.227 nan 4.420 nan 0.000 0.265 174 P C -0.343 177.019 177.300 0.103 0.000 1.193 174 P CA 0.557 63.672 63.100 0.024 0.000 0.765 174 P CB 0.242 31.934 31.700 -0.014 0.000 0.823 175 T N 1.038 115.652 114.554 0.099 0.000 2.863 175 T HA 0.739 5.092 4.350 0.004 0.000 0.285 175 T C -0.561 174.213 174.700 0.124 0.000 1.009 175 T CA -0.725 61.436 62.100 0.101 0.000 0.989 175 T CB 0.831 69.742 68.868 0.071 0.000 1.004 175 T HN 0.047 nan 8.240 nan 0.000 0.455 176 I N 1.613 122.252 120.570 0.115 0.000 2.533 176 I HA 0.608 4.780 4.170 0.004 0.000 0.290 176 I C -0.093 176.087 176.117 0.105 0.000 1.056 176 I CA -1.273 60.090 61.300 0.104 0.000 1.057 176 I CB 1.348 39.393 38.000 0.074 0.000 1.240 176 I HN 1.015 nan 8.210 nan 0.000 0.423 177 A N 4.793 127.666 122.820 0.088 0.000 2.260 177 A HA 0.836 5.159 4.320 0.004 0.000 0.314 177 A C -0.015 177.580 177.584 0.018 0.000 1.257 177 A CA -0.533 51.563 52.037 0.097 0.000 0.871 177 A CB 0.935 19.967 19.000 0.054 0.000 1.166 177 A HN 0.851 nan 8.150 nan 0.000 0.522 178 A N 3.811 126.682 122.820 0.085 0.000 2.273 178 A HA 0.582 4.905 4.320 0.004 0.000 0.320 178 A C -0.295 177.254 177.584 -0.060 0.000 1.358 178 A CA -0.429 51.638 52.037 0.050 0.000 0.910 178 A CB -0.133 18.974 19.000 0.177 0.000 1.159 178 A HN 0.622 nan 8.150 nan 0.000 0.526 179 I N 2.988 123.417 120.570 -0.235 0.000 2.281 179 I HA 0.191 4.363 4.170 0.004 0.000 0.293 179 I C -0.083 175.986 176.117 -0.080 0.000 1.085 179 I CA 0.054 61.143 61.300 -0.351 0.000 1.257 179 I CB 0.347 38.102 38.000 -0.408 0.000 1.430 179 I HN 0.563 nan 8.210 nan 0.000 0.489 180 D N 4.205 124.632 120.400 0.044 0.000 2.433 180 D HA 0.275 4.917 4.640 0.004 0.000 0.211 180 D C 0.952 177.298 176.300 0.076 0.000 1.114 180 D CA 0.340 54.380 54.000 0.066 0.000 0.837 180 D CB 1.977 42.834 40.800 0.094 0.000 0.984 180 D HN 0.679 nan 8.370 nan 0.000 0.505 181 G N 0.175 109.039 108.800 0.106 0.000 2.815 181 G HA2 0.382 4.344 3.960 0.004 0.000 0.305 181 G HA3 0.382 4.344 3.960 0.004 0.000 0.305 181 G C -1.431 173.541 174.900 0.120 0.000 1.277 181 G CA -0.689 44.478 45.100 0.113 0.000 0.795 181 G HN 0.060 nan 8.290 nan 0.000 0.528 182 L N 1.211 122.505 121.223 0.120 0.000 2.477 182 L HA 0.599 4.942 4.340 0.004 0.000 0.272 182 L C 0.457 177.435 176.870 0.181 0.000 1.157 182 L CA 0.059 54.965 54.840 0.110 0.000 0.889 182 L CB 0.394 42.501 42.059 0.081 0.000 1.158 182 L HN 0.791 nan 8.230 nan 0.000 0.473 183 A N 7.440 130.347 122.820 0.145 0.000 2.409 183 A HA 0.681 5.003 4.320 0.004 0.000 0.300 183 A C -1.013 176.641 177.584 0.117 0.000 1.273 183 A CA -0.529 51.632 52.037 0.206 0.000 0.774 183 A CB 0.239 19.306 19.000 0.112 0.000 1.144 183 A HN 0.691 nan 8.150 nan 0.000 0.472 184 L N 2.170 123.461 121.223 0.113 0.000 2.354 184 L HA 0.714 5.056 4.340 0.004 0.000 0.269 184 L C 1.334 178.245 176.870 0.068 0.000 1.005 184 L CA -0.186 54.697 54.840 0.073 0.000 0.819 184 L CB 1.857 43.952 42.059 0.059 0.000 1.311 184 L HN 1.053 nan 8.230 nan 0.000 0.423 185 G N 1.759 110.589 108.800 0.050 0.000 2.672 185 G HA2 -0.376 3.586 3.960 0.004 0.000 0.324 185 G HA3 -0.376 3.586 3.960 0.004 0.000 0.324 185 G C 0.986 175.913 174.900 0.044 0.000 1.286 185 G CA 0.645 45.770 45.100 0.041 0.000 1.004 185 G HN 1.014 nan 8.290 nan 0.000 0.548 186 G N 0.306 109.126 108.800 0.034 0.000 2.503 186 G HA2 0.052 4.015 3.960 0.004 0.000 0.221 186 G HA3 0.052 4.015 3.960 0.004 0.000 0.221 186 G C 1.941 176.877 174.900 0.060 0.000 1.131 186 G CA 2.221 47.336 45.100 0.026 0.000 0.756 186 G HN 1.806 nan 8.290 nan 0.000 0.572 187 G N 0.571 109.424 108.800 0.089 0.000 2.440 187 G HA2 -0.140 3.822 3.960 0.004 0.000 0.218 187 G HA3 -0.140 3.822 3.960 0.004 0.000 0.218 187 G C 1.706 176.769 174.900 0.272 0.000 1.154 187 G CA 1.104 46.311 45.100 0.179 0.000 0.767 187 G HN 0.456 nan 8.290 nan 0.000 0.552 188 L N 0.297 121.613 121.223 0.155 0.000 2.179 188 L HA 0.245 4.587 4.340 0.004 0.000 0.208 188 L C 2.488 179.400 176.870 0.071 0.000 1.096 188 L CA 1.524 56.420 54.840 0.093 0.000 0.779 188 L CB -0.388 41.697 42.059 0.042 0.000 0.922 188 L HN 0.312 nan 8.230 nan 0.000 0.443 189 E N -0.474 119.763 120.200 0.062 0.000 2.150 189 E HA -0.217 4.136 4.350 0.004 0.000 0.193 189 E C 2.222 178.855 176.600 0.054 0.000 0.985 189 E CA 1.214 57.637 56.400 0.039 0.000 0.814 189 E CB -0.192 29.520 29.700 0.020 0.000 0.752 189 E HN 0.520 nan 8.360 nan 0.000 0.466 190 L N 0.439 121.716 121.223 0.091 0.000 2.093 190 L HA -0.147 4.195 4.340 0.004 0.000 0.208 190 L C 2.321 179.277 176.870 0.143 0.000 1.085 190 L CA 1.149 56.054 54.840 0.107 0.000 0.755 190 L CB -0.177 41.958 42.059 0.125 0.000 0.904 190 L HN 0.120 nan 8.230 nan 0.000 0.435 191 A N -0.280 122.645 122.820 0.174 0.000 1.969 191 A HA -0.144 4.178 4.320 0.004 0.000 0.218 191 A C 2.087 179.697 177.584 0.042 0.000 1.169 191 A CA 1.261 53.357 52.037 0.099 0.000 0.635 191 A CB -0.620 18.358 19.000 -0.036 0.000 0.810 191 A HN 0.487 nan 8.150 nan 0.000 0.445 192 L N -0.897 120.346 121.223 0.032 0.000 2.291 192 L HA -0.076 4.266 4.340 0.004 0.000 0.214 192 L C 2.805 179.687 176.870 0.020 0.000 1.120 192 L CA 0.681 55.530 54.840 0.015 0.000 0.799 192 L CB -0.273 41.789 42.059 0.005 0.000 0.925 192 L HN 0.411 nan 8.230 nan 0.000 0.446 193 A N -1.210 121.630 122.820 0.032 0.000 2.119 193 A HA -0.047 4.275 4.320 0.004 0.000 0.217 193 A C 1.272 178.876 177.584 0.033 0.000 1.153 193 A CA 0.215 52.268 52.037 0.028 0.000 0.692 193 A CB -0.645 18.372 19.000 0.029 0.000 0.799 193 A HN 0.422 nan 8.150 nan 0.000 0.458 194 C N 0.163 119.491 119.300 0.047 0.000 2.580 194 C HA 0.221 4.683 4.460 0.004 0.000 0.371 194 C C 1.406 176.421 174.990 0.042 0.000 1.308 194 C CA -0.464 58.586 59.018 0.054 0.000 2.428 194 C CB 0.382 28.166 27.740 0.073 0.000 2.529 194 C HN 0.600 nan 8.230 nan 0.000 0.657 195 D N 0.205 120.635 120.400 0.049 0.000 2.194 195 D HA 0.121 4.763 4.640 0.004 0.000 0.204 195 D C 0.207 176.540 176.300 0.055 0.000 0.964 195 D CA 1.440 55.463 54.000 0.039 0.000 0.846 195 D CB 0.252 41.070 40.800 0.030 0.000 0.962 195 D HN 0.480 nan 8.370 nan 0.000 0.490 196 I N 0.014 120.634 120.570 0.083 0.000 2.686 196 I HA 0.318 4.490 4.170 0.004 0.000 0.295 196 I C -0.463 175.701 176.117 0.078 0.000 1.114 196 I CA -0.748 60.612 61.300 0.099 0.000 1.038 196 I CB 2.690 40.795 38.000 0.175 0.000 1.238 196 I HN -0.432 nan 8.210 nan 0.000 0.420 197 R N 3.985 124.519 120.500 0.056 0.000 2.599 197 R HA 0.791 5.133 4.340 0.004 0.000 0.295 197 R C -1.290 175.034 176.300 0.039 0.000 0.963 197 R CA -0.797 55.313 56.100 0.016 0.000 0.883 197 R CB 2.603 32.884 30.300 -0.032 0.000 1.171 197 R HN 0.483 nan 8.270 nan 0.000 0.450 198 V N -0.825 119.099 119.914 0.018 0.000 2.789 198 V HA 1.015 5.137 4.120 0.004 0.000 0.311 198 V C -0.853 175.228 176.094 -0.022 0.000 1.073 198 V CA -0.752 61.574 62.300 0.042 0.000 0.921 198 V CB 1.835 33.691 31.823 0.054 0.000 1.009 198 V HN 0.892 nan 8.190 nan 0.000 0.426 199 A N 2.929 125.740 122.820 -0.014 0.000 2.587 199 A HA 1.020 5.342 4.320 0.004 0.000 0.293 199 A C -0.109 177.468 177.584 -0.012 0.000 1.087 199 A CA -0.434 51.579 52.037 -0.040 0.000 0.692 199 A CB 1.585 20.541 19.000 -0.074 0.000 1.291 199 A HN 2.412 nan 8.150 nan 0.000 0.407 200 A N 0.483 123.298 122.820 -0.009 0.000 2.371 200 A HA 0.523 4.846 4.320 0.004 0.000 0.257 200 A C 1.401 178.984 177.584 -0.002 0.000 1.089 200 A CA 0.336 52.375 52.037 0.003 0.000 0.794 200 A CB -0.054 18.953 19.000 0.012 0.000 1.029 200 A HN 2.033 nan 8.150 nan 0.000 0.488 201 S N 0.817 116.518 115.700 0.002 0.000 2.465 201 S HA -0.158 4.314 4.470 0.004 0.000 0.241 201 S C 1.352 175.952 174.600 -0.000 0.000 1.000 201 S CA 1.506 59.706 58.200 -0.001 0.000 0.964 201 S CB -0.491 62.711 63.200 0.002 0.000 0.763 201 S HN 1.507 nan 8.310 nan 0.000 0.512 202 S N 0.429 116.131 115.700 0.003 0.000 2.572 202 S HA 0.668 5.140 4.470 0.004 0.000 0.228 202 S C 0.401 175.006 174.600 0.007 0.000 0.963 202 S CA -0.240 57.963 58.200 0.006 0.000 0.939 202 S CB -0.047 63.158 63.200 0.009 0.000 0.804 202 S HN 0.683 nan 8.310 nan 0.000 0.480 203 A N 1.495 124.316 122.820 0.001 0.000 2.331 203 A HA 0.725 5.047 4.320 0.004 0.000 0.283 203 A C -0.271 177.311 177.584 -0.003 0.000 1.142 203 A CA -0.527 51.510 52.037 0.001 0.000 0.812 203 A CB 0.454 19.444 19.000 -0.018 0.000 1.074 203 A HN 0.300 nan 8.150 nan 0.000 0.497 204 K N 1.859 122.264 120.400 0.008 0.000 2.206 204 K HA 0.658 4.980 4.320 0.004 0.000 0.264 204 K C -0.240 176.366 176.600 0.010 0.000 0.967 204 K CA 0.097 56.389 56.287 0.009 0.000 0.844 204 K CB 1.418 33.928 32.500 0.018 0.000 1.099 204 K HN 0.827 nan 8.250 nan 0.000 0.441 205 M N -0.301 119.299 119.600 -0.000 0.000 2.531 205 M HA 0.880 5.363 4.480 0.004 0.000 0.286 205 M C -0.380 175.922 176.300 0.004 0.000 1.232 205 M CA -0.846 54.454 55.300 0.000 0.000 0.877 205 M CB 2.537 35.116 32.600 -0.034 0.000 1.726 205 M HN 0.542 nan 8.290 nan 0.000 0.463 206 G N 1.391 110.199 108.800 0.014 0.000 2.338 206 G HA2 0.501 4.463 3.960 0.004 0.000 0.295 206 G HA3 0.501 4.463 3.960 0.004 0.000 0.295 206 G C -2.426 172.484 174.900 0.017 0.000 1.461 206 G CA -1.103 44.004 45.100 0.011 0.000 0.817 206 G HN 0.790 nan 8.290 nan 0.000 0.556 207 L N 1.632 122.861 121.223 0.011 0.000 2.353 207 L HA 0.409 4.751 4.340 0.004 0.000 0.270 207 L C 1.041 177.922 176.870 0.018 0.000 1.003 207 L CA -0.901 53.947 54.840 0.013 0.000 0.862 207 L CB 1.752 43.811 42.059 0.001 0.000 1.221 207 L HN 0.626 nan 8.230 nan 0.000 0.430 208 V N -1.450 118.480 119.914 0.026 0.000 3.271 208 V HA 0.191 4.314 4.120 0.004 0.000 0.327 208 V C 1.410 177.525 176.094 0.035 0.000 1.389 208 V CA 0.079 62.398 62.300 0.031 0.000 1.156 208 V CB 0.244 32.086 31.823 0.031 0.000 1.103 208 V HN 0.629 nan 8.190 nan 0.000 0.453 209 E N 2.455 122.676 120.200 0.034 0.000 2.114 209 E HA -0.222 4.130 4.350 0.004 0.000 0.199 209 E C 2.414 179.040 176.600 0.043 0.000 1.008 209 E CA 2.627 59.049 56.400 0.037 0.000 0.810 209 E CB -0.680 29.040 29.700 0.034 0.000 0.739 209 E HN 0.939 nan 8.360 nan 0.000 0.456 210 T N -1.027 113.559 114.554 0.053 0.000 2.759 210 T HA -0.190 4.163 4.350 0.004 0.000 0.269 210 T C 1.613 176.343 174.700 0.049 0.000 1.042 210 T CA 1.314 63.452 62.100 0.063 0.000 1.140 210 T CB -0.225 68.700 68.868 0.095 0.000 0.864 210 T HN 0.076 nan 8.240 nan 0.000 0.455 211 K N 0.585 121.011 120.400 0.044 0.000 2.519 211 K HA 0.155 4.477 4.320 0.004 0.000 0.196 211 K C 1.207 177.825 176.600 0.030 0.000 1.041 211 K CA 0.604 56.912 56.287 0.035 0.000 0.954 211 K CB -0.188 32.332 32.500 0.032 0.000 0.774 211 K HN 0.411 nan 8.250 nan 0.000 0.480 212 L N -0.393 120.849 121.223 0.032 0.000 3.014 212 L HA 0.243 4.585 4.340 0.004 0.000 0.263 212 L C 0.231 177.118 176.870 0.029 0.000 1.207 212 L CA -0.204 54.653 54.840 0.029 0.000 1.017 212 L CB 0.658 42.735 42.059 0.031 0.000 1.360 212 L HN 0.068 nan 8.230 nan 0.000 0.560 213 A N 0.569 123.407 122.820 0.030 0.000 2.847 213 A HA -0.227 4.095 4.320 0.004 0.000 0.263 213 A C 0.406 178.009 177.584 0.032 0.000 1.391 213 A CA 1.627 53.681 52.037 0.029 0.000 0.866 213 A CB -2.442 16.572 19.000 0.022 0.000 1.057 213 A HN 0.548 nan 8.150 nan 0.000 0.673 214 I N -3.598 116.994 120.570 0.036 0.000 3.466 214 I HA 0.934 5.106 4.170 0.004 0.000 0.311 214 I C 0.053 176.195 176.117 0.041 0.000 1.155 214 I CA -1.298 60.024 61.300 0.037 0.000 0.959 214 I CB 1.939 39.961 38.000 0.036 0.000 1.332 214 I HN 0.528 nan 8.210 nan 0.000 0.483 215 I N -2.197 118.396 120.570 0.038 0.000 3.206 215 I HA 0.711 4.884 4.170 0.004 0.000 0.313 215 I C -2.794 173.338 176.117 0.025 0.000 1.103 215 I CA -2.680 58.642 61.300 0.036 0.000 0.985 215 I CB 1.663 39.686 38.000 0.038 0.000 1.240 215 I HN 0.243 nan 8.210 nan 0.000 0.464 216 P HA 0.157 nan 4.420 nan 0.000 0.266 216 P C 0.293 177.595 177.300 0.004 0.000 1.215 216 P CA 0.196 63.301 63.100 0.009 0.000 0.763 216 P CB 0.691 32.391 31.700 -0.000 0.000 0.806 217 G N 2.473 111.273 108.800 0.001 0.000 3.575 217 G HA2 0.245 4.208 3.960 0.004 0.000 0.273 217 G HA3 0.245 4.208 3.960 0.004 0.000 0.273 217 G C 0.875 175.760 174.900 -0.025 0.000 1.053 217 G CA -0.144 44.951 45.100 -0.008 0.000 0.803 217 G HN 0.594 nan 8.290 nan 0.000 0.528 218 G N -0.513 108.275 108.800 -0.022 0.000 3.707 218 G HA2 0.435 4.398 3.960 0.004 0.000 0.286 218 G HA3 0.435 4.398 3.960 0.004 0.000 0.286 218 G C 1.087 175.976 174.900 -0.019 0.000 1.112 218 G CA 0.103 45.186 45.100 -0.030 0.000 0.861 218 G HN 1.169 nan 8.290 nan 0.000 0.534 219 G N -0.831 107.959 108.800 -0.016 0.000 2.175 219 G HA2 -0.194 3.768 3.960 0.004 0.000 0.244 219 G HA3 -0.194 3.768 3.960 0.004 0.000 0.244 219 G C 1.438 176.331 174.900 -0.012 0.000 0.982 219 G CA 0.568 45.660 45.100 -0.013 0.000 0.641 219 G HN 1.052 nan 8.290 nan 0.000 0.527 220 G N 0.709 109.502 108.800 -0.011 0.000 2.469 220 G HA2 -0.092 3.871 3.960 0.004 0.000 0.219 220 G HA3 -0.092 3.871 3.960 0.004 0.000 0.219 220 G C 1.998 176.884 174.900 -0.024 0.000 1.150 220 G CA 2.750 47.841 45.100 -0.014 0.000 0.763 220 G HN 1.631 nan 8.290 nan 0.000 0.561 221 T N -2.129 112.411 114.554 -0.023 0.000 2.929 221 T HA -0.050 4.303 4.350 0.004 0.000 0.271 221 T C 2.121 176.802 174.700 -0.031 0.000 1.085 221 T CA 1.689 63.770 62.100 -0.032 0.000 1.125 221 T CB -0.044 68.812 68.868 -0.019 0.000 0.874 221 T HN 0.276 nan 8.240 nan 0.000 0.494 222 Q N 0.620 120.406 119.800 -0.023 0.000 2.387 222 Q HA 0.279 4.622 4.340 0.004 0.000 0.208 222 Q C 2.604 178.590 176.000 -0.022 0.000 0.935 222 Q CA 0.594 56.384 55.803 -0.021 0.000 0.891 222 Q CB -0.104 28.625 28.738 -0.015 0.000 1.007 222 Q HN 0.556 nan 8.270 nan 0.000 0.548 223 R N 0.266 120.754 120.500 -0.019 0.000 2.119 223 R HA 0.021 4.363 4.340 0.004 0.000 0.222 223 R C 2.212 178.498 176.300 -0.023 0.000 1.088 223 R CA 0.413 56.502 56.100 -0.018 0.000 0.984 223 R CB -0.185 30.108 30.300 -0.011 0.000 0.884 223 R HN 0.065 nan 8.270 nan 0.000 0.447 224 L N 1.745 122.951 121.223 -0.029 0.000 2.017 224 L HA -0.041 4.302 4.340 0.004 0.000 0.208 224 L C -1.018 175.826 176.870 -0.044 0.000 1.073 224 L CA 1.851 56.669 54.840 -0.037 0.000 0.745 224 L CB -0.889 41.142 42.059 -0.045 0.000 0.894 224 L HN -0.013 nan 8.230 nan 0.000 0.432 225 P HA -0.139 nan 4.420 nan 0.000 0.217 225 P C 1.459 178.737 177.300 -0.037 0.000 1.150 225 P CA 1.521 64.591 63.100 -0.051 0.000 0.832 225 P CB -0.060 31.609 31.700 -0.052 0.000 0.787 226 R N -0.583 119.899 120.500 -0.030 0.000 2.075 226 R HA -0.010 4.332 4.340 0.004 0.000 0.232 226 R C 2.231 178.517 176.300 -0.024 0.000 1.126 226 R CA 1.564 57.649 56.100 -0.024 0.000 0.963 226 R CB -0.888 29.400 30.300 -0.020 0.000 0.858 226 R HN 0.163 nan 8.270 nan 0.000 0.435 227 A N 1.323 124.128 122.820 -0.025 0.000 1.874 227 A HA -0.037 4.286 4.320 0.004 0.000 0.214 227 A C 2.036 179.603 177.584 -0.029 0.000 1.189 227 A CA 1.047 53.069 52.037 -0.025 0.000 0.615 227 A CB -0.211 18.774 19.000 -0.024 0.000 0.830 227 A HN 0.417 nan 8.150 nan 0.000 0.443 228 I N -4.748 115.802 120.570 -0.033 0.000 4.057 228 I HA 0.540 4.713 4.170 0.004 0.000 0.334 228 I C 0.795 176.892 176.117 -0.034 0.000 1.308 228 I CA 0.263 61.543 61.300 -0.034 0.000 1.125 228 I CB 0.030 38.007 38.000 -0.038 0.000 1.034 228 I HN 0.427 nan 8.210 nan 0.000 0.401 229 G N 1.464 110.243 108.800 -0.035 0.000 2.629 229 G HA2 -0.185 3.778 3.960 0.004 0.000 0.686 229 G HA3 -0.185 3.778 3.960 0.004 0.000 0.686 229 G C -0.120 174.754 174.900 -0.043 0.000 1.232 229 G CA -0.066 45.014 45.100 -0.033 0.000 0.803 229 G HN 0.106 nan 8.290 nan 0.000 0.638 230 M N 0.474 120.051 119.600 -0.039 0.000 2.084 230 M HA -0.137 4.346 4.480 0.004 0.000 0.259 230 M C 2.951 179.213 176.300 -0.064 0.000 1.072 230 M CA 2.729 57.998 55.300 -0.051 0.000 1.107 230 M CB -0.709 31.872 32.600 -0.032 0.000 1.299 230 M HN 0.805 nan 8.290 nan 0.000 0.413 231 S N 0.611 116.288 115.700 -0.038 0.000 2.404 231 S HA -0.233 4.239 4.470 0.004 0.000 0.230 231 S C 1.740 176.310 174.600 -0.050 0.000 1.046 231 S CA 1.960 60.142 58.200 -0.029 0.000 1.135 231 S CB -0.637 62.557 63.200 -0.010 0.000 1.056 231 S HN 0.410 nan 8.310 nan 0.000 0.426 232 L N 1.002 122.199 121.223 -0.043 0.000 2.013 232 L HA -0.198 4.144 4.340 0.004 0.000 0.212 232 L C 2.838 179.662 176.870 -0.077 0.000 1.073 232 L CA 1.494 56.306 54.840 -0.047 0.000 0.753 232 L CB -0.735 41.302 42.059 -0.037 0.000 0.890 232 L HN 0.457 nan 8.230 nan 0.000 0.432 233 A N -0.060 122.703 122.820 -0.094 0.000 1.877 233 A HA -0.234 4.089 4.320 0.004 0.000 0.216 233 A C 2.340 179.794 177.584 -0.216 0.000 1.186 233 A CA 1.854 53.817 52.037 -0.123 0.000 0.620 233 A CB -0.392 18.543 19.000 -0.109 0.000 0.822 233 A HN 0.336 nan 8.150 nan 0.000 0.443 234 K N -0.699 119.526 120.400 -0.292 0.000 2.032 234 K HA -0.205 4.117 4.320 0.004 0.000 0.209 234 K C 2.174 178.433 176.600 -0.567 0.000 1.048 234 K CA 1.643 57.549 56.287 -0.636 0.000 0.927 234 K CB -0.197 31.966 32.500 -0.563 0.000 0.712 234 K HN 0.692 nan 8.250 nan 0.000 0.441 235 E N 1.081 121.164 120.200 -0.195 0.000 2.058 235 E HA -0.206 4.147 4.350 0.004 0.000 0.194 235 E C 2.032 178.619 176.600 -0.022 0.000 0.997 235 E CA 1.036 57.426 56.400 -0.017 0.000 0.801 235 E CB -0.007 29.701 29.700 0.014 0.000 0.746 235 E HN 0.214 nan 8.360 nan 0.000 0.450 236 L N 0.460 121.643 121.223 -0.067 0.000 2.046 236 L HA -0.189 4.153 4.340 0.004 0.000 0.208 236 L C 2.482 179.327 176.870 -0.041 0.000 1.077 236 L CA 0.961 55.776 54.840 -0.042 0.000 0.747 236 L CB -0.262 41.767 42.059 -0.049 0.000 0.896 236 L HN 0.276 nan 8.230 nan 0.000 0.432 237 I N -1.413 119.088 120.570 -0.116 0.000 2.406 237 I HA -0.244 3.928 4.170 0.004 0.000 0.249 237 I C 2.292 178.434 176.117 0.042 0.000 1.122 237 I CA 1.213 62.462 61.300 -0.085 0.000 1.431 237 I CB -0.234 37.662 38.000 -0.173 0.000 1.087 237 I HN 0.133 nan 8.210 nan 0.000 0.424 238 F N 0.971 120.924 119.950 0.004 0.000 2.234 238 F HA -0.210 4.316 4.527 -0.001 0.000 0.299 238 F C 2.771 178.574 175.800 0.005 0.000 1.087 238 F CA 1.101 59.104 58.000 0.004 0.000 1.340 238 F CB -0.117 38.885 39.000 0.003 0.000 1.031 238 F HN 0.178 nan 8.300 nan 0.000 0.500 239 S N -0.048 115.765 115.700 0.188 0.000 2.503 239 S HA 0.357 4.829 4.470 0.004 0.000 0.215 239 S C 1.279 175.921 174.600 0.071 0.000 1.003 239 S CA 0.232 58.497 58.200 0.108 0.000 0.910 239 S CB 0.339 63.588 63.200 0.082 0.000 0.790 239 S HN 0.365 nan 8.310 nan 0.000 0.514 240 A N 1.196 124.053 122.820 0.062 0.000 2.791 240 A HA -0.231 4.091 4.320 0.004 0.000 0.292 240 A C 0.430 178.033 177.584 0.031 0.000 1.487 240 A CA 0.984 53.046 52.037 0.042 0.000 0.760 240 A CB -2.448 16.579 19.000 0.046 0.000 1.031 240 A HN 0.767 nan 8.150 nan 0.000 0.503 241 R N 0.082 120.598 120.500 0.026 0.000 2.390 241 R HA 0.501 4.843 4.340 0.004 0.000 0.291 241 R C -0.293 176.015 176.300 0.013 0.000 1.070 241 R CA -0.165 55.946 56.100 0.020 0.000 1.014 241 R CB 0.732 31.043 30.300 0.018 0.000 1.007 241 R HN 0.321 nan 8.270 nan 0.000 0.466 242 V N 6.525 126.447 119.914 0.013 0.000 2.439 242 V HA 0.295 4.418 4.120 0.004 0.000 0.282 242 V C 0.430 176.527 176.094 0.005 0.000 1.039 242 V CA -0.519 61.787 62.300 0.010 0.000 0.913 242 V CB 1.351 33.183 31.823 0.015 0.000 0.983 242 V HN 0.678 nan 8.190 nan 0.000 0.460 243 L N 3.772 124.995 121.223 -0.000 0.000 2.365 243 L HA 0.659 5.002 4.340 0.004 0.000 0.267 243 L C -0.355 176.511 176.870 -0.006 0.000 1.033 243 L CA -0.802 54.035 54.840 -0.005 0.000 0.802 243 L CB 1.910 43.962 42.059 -0.012 0.000 1.267 243 L HN 0.803 nan 8.230 nan 0.000 0.457 244 D N -0.857 119.539 120.400 -0.007 0.000 2.374 244 D HA 0.331 4.973 4.640 0.004 0.000 0.239 244 D C 0.961 177.252 176.300 -0.014 0.000 0.991 244 D CA -0.334 53.661 54.000 -0.007 0.000 0.960 244 D CB 1.462 42.261 40.800 -0.003 0.000 1.284 244 D HN 0.528 nan 8.370 nan 0.000 0.512 245 G N 0.683 109.474 108.800 -0.015 0.000 2.703 245 G HA2 -0.478 3.484 3.960 0.004 0.000 0.222 245 G HA3 -0.478 3.484 3.960 0.004 0.000 0.222 245 G C 1.255 176.145 174.900 -0.016 0.000 1.183 245 G CA 1.615 46.704 45.100 -0.019 0.000 0.775 245 G HN 0.682 nan 8.290 nan 0.000 0.615 246 K N 0.562 120.955 120.400 -0.011 0.000 2.044 246 K HA -0.179 4.143 4.320 0.004 0.000 0.210 246 K C 2.513 179.104 176.600 -0.014 0.000 1.049 246 K CA 1.940 58.221 56.287 -0.010 0.000 0.927 246 K CB -0.241 32.255 32.500 -0.006 0.000 0.713 246 K HN 0.563 nan 8.250 nan 0.000 0.443 247 E N 0.007 120.200 120.200 -0.013 0.000 2.028 247 E HA -0.177 4.176 4.350 0.004 0.000 0.191 247 E C 2.123 178.711 176.600 -0.020 0.000 0.988 247 E CA 0.948 57.340 56.400 -0.014 0.000 0.799 247 E CB -0.227 29.466 29.700 -0.011 0.000 0.755 247 E HN 0.450 nan 8.360 nan 0.000 0.447 248 A N 2.003 124.809 122.820 -0.023 0.000 1.927 248 A HA -0.294 4.028 4.320 0.004 0.000 0.220 248 A C 2.135 179.699 177.584 -0.034 0.000 1.185 248 A CA 2.172 54.190 52.037 -0.031 0.000 0.639 248 A CB -0.440 18.538 19.000 -0.037 0.000 0.820 248 A HN 0.032 nan 8.150 nan 0.000 0.451 249 K N 0.186 120.566 120.400 -0.032 0.000 2.097 249 K HA 0.093 4.415 4.320 0.004 0.000 0.205 249 K C 1.960 178.539 176.600 -0.036 0.000 1.050 249 K CA 1.623 57.887 56.287 -0.038 0.000 0.938 249 K CB -0.721 31.760 32.500 -0.032 0.000 0.718 249 K HN 0.323 nan 8.250 nan 0.000 0.442 250 A N 0.409 123.212 122.820 -0.027 0.000 1.902 250 A HA -0.108 4.215 4.320 0.004 0.000 0.217 250 A C 2.050 179.619 177.584 -0.026 0.000 1.181 250 A CA 2.030 54.053 52.037 -0.024 0.000 0.623 250 A CB -0.863 18.127 19.000 -0.017 0.000 0.818 250 A HN 0.306 nan 8.150 nan 0.000 0.443 251 V N -3.610 116.288 119.914 -0.027 0.000 3.623 251 V HA 0.503 4.625 4.120 0.004 0.000 0.271 251 V C 1.375 177.449 176.094 -0.032 0.000 1.248 251 V CA 0.835 63.119 62.300 -0.027 0.000 1.156 251 V CB -0.856 30.952 31.823 -0.026 0.000 0.870 251 V HN 1.556 nan 8.190 nan 0.000 0.453 252 G N 0.648 109.425 108.800 -0.038 0.000 2.176 252 G HA2 -0.306 3.656 3.960 0.004 0.000 0.253 252 G HA3 -0.306 3.656 3.960 0.004 0.000 0.253 252 G C 0.496 175.370 174.900 -0.043 0.000 0.979 252 G CA 0.447 45.522 45.100 -0.043 0.000 0.641 252 G HN 0.718 nan 8.290 nan 0.000 0.530 253 L N 1.162 122.360 121.223 -0.041 0.000 2.353 253 L HA 0.383 4.725 4.340 0.004 0.000 0.220 253 L C 1.222 178.065 176.870 -0.045 0.000 1.133 253 L CA 1.952 56.768 54.840 -0.041 0.000 0.798 253 L CB -0.151 41.884 42.059 -0.040 0.000 0.922 253 L HN 0.773 nan 8.230 nan 0.000 0.445 254 I N -6.702 113.838 120.570 -0.050 0.000 2.894 254 I HA 0.367 4.539 4.170 0.004 0.000 0.302 254 I C 0.431 176.498 176.117 -0.083 0.000 1.188 254 I CA -0.504 60.764 61.300 -0.052 0.000 1.014 254 I CB 1.682 39.654 38.000 -0.046 0.000 1.242 254 I HN -0.295 nan 8.210 nan 0.000 0.430 255 S N 0.979 116.616 115.700 -0.105 0.000 2.439 255 S HA 0.206 4.678 4.470 0.004 0.000 0.224 255 S C 0.211 174.478 174.600 -0.555 0.000 1.029 255 S CA 0.539 58.562 58.200 -0.294 0.000 0.946 255 S CB -0.248 62.792 63.200 -0.266 0.000 0.797 255 S HN 0.624 nan 8.310 nan 0.000 0.504 256 H N -0.073 118.987 119.070 -0.017 0.000 2.840 256 H HA 0.576 5.135 4.556 0.005 0.000 0.340 256 H C -1.295 174.017 175.328 -0.026 0.000 1.004 256 H CA -0.376 55.660 56.048 -0.020 0.000 1.288 256 H CB 1.632 31.380 29.762 -0.023 0.000 1.607 256 H HN 0.029 nan 8.280 nan 0.000 0.522 257 V N 5.305 125.263 119.914 0.073 0.000 2.715 257 V HA 0.627 4.749 4.120 0.004 0.000 0.310 257 V C -1.404 174.712 176.094 0.037 0.000 1.054 257 V CA -0.635 61.686 62.300 0.035 0.000 0.928 257 V CB 1.833 33.660 31.823 0.006 0.000 1.007 257 V HN 0.560 nan 8.190 nan 0.000 0.437 258 L N 2.714 123.951 121.223 0.022 0.000 2.568 258 L HA 0.763 5.105 4.340 0.004 0.000 0.257 258 L C -0.750 176.127 176.870 0.011 0.000 1.024 258 L CA -1.102 53.748 54.840 0.017 0.000 0.854 258 L CB 1.123 43.189 42.059 0.013 0.000 1.460 258 L HN 0.482 nan 8.230 nan 0.000 0.409 259 E N 0.910 121.116 120.200 0.009 0.000 2.316 259 E HA 0.325 4.677 4.350 0.004 0.000 0.275 259 E C -0.357 176.249 176.600 0.011 0.000 1.029 259 E CA 0.093 56.498 56.400 0.009 0.000 0.871 259 E CB 0.768 30.472 29.700 0.007 0.000 1.022 259 E HN 0.627 nan 8.360 nan 0.000 0.418 260 Q N 2.615 122.423 119.800 0.013 0.000 2.540 260 Q HA 0.061 4.403 4.340 0.004 0.000 0.256 260 Q C -0.620 175.390 176.000 0.016 0.000 1.084 260 Q CA 0.226 56.039 55.803 0.017 0.000 0.956 260 Q CB 0.405 29.154 28.738 0.017 0.000 1.303 260 Q HN 0.626 nan 8.270 nan 0.000 0.509 261 N N -0.756 117.956 118.700 0.020 0.000 2.545 261 N HA 0.168 4.910 4.740 0.004 0.000 0.289 261 N C 0.085 175.605 175.510 0.017 0.000 1.279 261 N CA -0.044 53.016 53.050 0.017 0.000 0.824 261 N CB 0.326 38.825 38.487 0.020 0.000 1.395 261 N HN 0.690 nan 8.380 nan 0.000 0.526 262 Q N -0.579 119.229 119.800 0.013 0.000 2.062 262 Q HA -0.229 4.113 4.340 0.004 0.000 0.209 262 Q C 0.658 176.665 176.000 0.012 0.000 0.996 262 Q CA 1.633 57.443 55.803 0.011 0.000 0.859 262 Q CB -0.480 28.263 28.738 0.009 0.000 0.920 262 Q HN 0.635 nan 8.270 nan 0.000 0.415 263 E N 0.404 120.613 120.200 0.015 0.000 2.265 263 E HA -0.060 4.292 4.350 0.004 0.000 0.196 263 E C 1.026 177.635 176.600 0.016 0.000 0.996 263 E CA 1.019 57.428 56.400 0.014 0.000 0.832 263 E CB -0.147 29.566 29.700 0.021 0.000 0.756 263 E HN 0.695 nan 8.360 nan 0.000 0.491 264 G N 2.874 111.689 108.800 0.024 0.000 2.212 264 G HA2 -0.222 3.741 3.960 0.004 0.000 0.255 264 G HA3 -0.222 3.741 3.960 0.004 0.000 0.255 264 G C 0.017 174.943 174.900 0.042 0.000 1.062 264 G CA 0.557 45.674 45.100 0.028 0.000 0.815 264 G HN 0.373 nan 8.290 nan 0.000 0.497 265 D N -1.913 118.523 120.400 0.059 0.000 2.692 265 D HA 0.480 5.122 4.640 0.004 0.000 0.290 265 D C 1.538 177.916 176.300 0.129 0.000 1.455 265 D CA 0.808 54.872 54.000 0.106 0.000 0.796 265 D CB -0.224 40.642 40.800 0.110 0.000 1.131 265 D HN 0.641 nan 8.370 nan 0.000 0.467 266 A N 0.993 123.859 122.820 0.076 0.000 1.940 266 A HA 0.062 4.384 4.320 0.004 0.000 0.219 266 A C 2.362 179.972 177.584 0.043 0.000 1.176 266 A CA 2.080 54.147 52.037 0.049 0.000 0.631 266 A CB -0.607 18.411 19.000 0.029 0.000 0.814 266 A HN 0.401 nan 8.150 nan 0.000 0.446 267 A N -1.431 121.426 122.820 0.061 0.000 1.873 267 A HA -0.074 4.248 4.320 0.004 0.000 0.215 267 A C 2.150 179.771 177.584 0.061 0.000 1.186 267 A CA 1.632 53.697 52.037 0.046 0.000 0.616 267 A CB -0.859 18.166 19.000 0.043 0.000 0.823 267 A HN 0.765 nan 8.150 nan 0.000 0.442 268 Y N 0.649 120.950 120.300 0.002 0.000 2.128 268 Y HA -0.230 4.322 4.550 0.004 0.000 0.284 268 Y C 2.456 178.344 175.900 -0.020 0.000 1.154 268 Y CA 2.100 60.202 58.100 0.003 0.000 1.149 268 Y CB -0.195 38.276 38.460 0.019 0.000 0.976 268 Y HN 0.152 nan 8.280 nan 0.000 0.505 269 R N 0.708 121.163 120.500 -0.075 0.000 2.091 269 R HA -0.178 4.165 4.340 0.004 0.000 0.238 269 R C 2.176 178.349 176.300 -0.213 0.000 1.136 269 R CA 1.779 57.772 56.100 -0.179 0.000 0.959 269 R CB -0.757 29.526 30.300 -0.030 0.000 0.856 269 R HN 0.310 nan 8.270 nan 0.000 0.437 270 K N 0.944 121.256 120.400 -0.147 0.000 2.097 270 K HA 0.013 4.335 4.320 0.004 0.000 0.205 270 K C 1.796 178.257 176.600 -0.232 0.000 1.050 270 K CA 1.580 57.766 56.287 -0.168 0.000 0.938 270 K CB -0.337 32.090 32.500 -0.120 0.000 0.718 270 K HN 0.095 nan 8.250 nan 0.000 0.442 271 A N 0.650 123.336 122.820 -0.223 0.000 1.969 271 A HA -0.037 4.285 4.320 0.004 0.000 0.218 271 A C 2.174 179.577 177.584 -0.301 0.000 1.169 271 A CA 1.328 53.229 52.037 -0.226 0.000 0.635 271 A CB -0.570 18.349 19.000 -0.134 0.000 0.810 271 A HN 0.333 nan 8.150 nan 0.000 0.445 272 L N -0.936 120.054 121.223 -0.389 0.000 2.056 272 L HA -0.175 4.167 4.340 0.004 0.000 0.207 272 L C 2.250 178.950 176.870 -0.282 0.000 1.078 272 L CA 1.792 56.414 54.840 -0.362 0.000 0.749 272 L CB -0.400 41.401 42.059 -0.430 0.000 0.901 272 L HN 0.392 nan 8.230 nan 0.000 0.433 273 D N -0.526 119.715 120.400 -0.264 0.000 2.312 273 D HA -0.167 4.476 4.640 0.004 0.000 0.211 273 D C 1.913 178.037 176.300 -0.295 0.000 0.964 273 D CA 0.411 54.273 54.000 -0.230 0.000 0.877 273 D CB 0.288 40.976 40.800 -0.187 0.000 0.924 273 D HN 0.113 nan 8.370 nan 0.000 0.515 274 L N -0.332 120.663 121.223 -0.380 0.000 2.162 274 L HA 0.289 4.632 4.340 0.004 0.000 0.205 274 L C 1.995 178.326 176.870 -0.898 0.000 1.086 274 L CA 1.374 55.885 54.840 -0.549 0.000 0.778 274 L CB -0.623 41.143 42.059 -0.489 0.000 0.928 274 L HN -0.004 nan 8.230 nan 0.000 0.446 275 A N -0.105 122.338 122.820 -0.629 0.000 1.898 275 A HA -0.165 4.157 4.320 0.004 0.000 0.216 275 A C 2.376 179.749 177.584 -0.351 0.000 1.181 275 A CA 1.478 53.197 52.037 -0.529 0.000 0.620 275 A CB -0.530 18.337 19.000 -0.222 0.000 0.819 275 A HN 0.459 nan 8.150 nan 0.000 0.442 276 R N -0.083 120.262 120.500 -0.257 0.000 2.139 276 R HA -0.176 4.166 4.340 0.004 0.000 0.243 276 R C 1.910 178.144 176.300 -0.111 0.000 1.145 276 R CA 1.632 57.649 56.100 -0.139 0.000 0.976 276 R CB -0.381 29.845 30.300 -0.122 0.000 0.866 276 R HN 0.696 nan 8.270 nan 0.000 0.449 277 E N -0.258 119.817 120.200 -0.209 0.000 2.204 277 E HA -0.149 4.204 4.350 0.004 0.000 0.195 277 E C 1.657 178.349 176.600 0.153 0.000 0.990 277 E CA 0.964 57.319 56.400 -0.075 0.000 0.821 277 E CB -0.059 29.565 29.700 -0.125 0.000 0.750 277 E HN 0.450 nan 8.360 nan 0.000 0.477 278 F N 0.580 120.530 119.950 0.000 0.000 2.270 278 F HA -0.034 4.495 4.527 0.004 0.000 0.295 278 F C 2.173 177.987 175.800 0.025 0.000 1.087 278 F CA -0.125 57.882 58.000 0.012 0.000 1.365 278 F CB -0.135 38.868 39.000 0.005 0.000 1.056 278 F HN -0.053 nan 8.300 nan 0.000 0.506 279 L N 0.584 121.928 121.223 0.202 0.000 2.064 279 L HA -0.233 4.109 4.340 0.004 0.000 0.216 279 L C -0.607 176.340 176.870 0.129 0.000 1.077 279 L CA 1.655 56.573 54.840 0.131 0.000 0.766 279 L CB -2.355 39.748 42.059 0.072 0.000 0.890 279 L HN 0.107 nan 8.230 nan 0.000 0.435 280 P HA -0.098 nan 4.420 nan 0.000 0.223 280 P C 0.299 177.730 177.300 0.218 0.000 1.151 280 P CA 0.785 63.961 63.100 0.128 0.000 0.787 280 P CB 0.087 31.842 31.700 0.092 0.000 0.788 281 Q N -0.212 119.710 119.800 0.203 0.000 2.340 281 Q HA 0.451 4.793 4.340 0.004 0.000 0.249 281 Q C 0.883 176.968 176.000 0.142 0.000 0.957 281 Q CA -0.006 55.916 55.803 0.197 0.000 0.882 281 Q CB -0.204 28.584 28.738 0.085 0.000 1.235 281 Q HN 0.014 nan 8.270 nan 0.000 0.439 282 G N 2.828 111.549 108.800 -0.133 0.000 2.202 282 G HA2 0.054 4.016 3.960 0.004 0.000 0.251 282 G HA3 0.054 4.016 3.960 0.004 0.000 0.251 282 G C -1.727 173.069 174.900 -0.174 0.000 1.219 282 G CA -0.837 44.003 45.100 -0.433 0.000 0.943 282 G HN 0.508 nan 8.290 nan 0.000 0.465 283 P HA -0.161 nan 4.420 nan 0.000 0.215 283 P C 2.157 179.415 177.300 -0.071 0.000 1.157 283 P CA 0.642 63.718 63.100 -0.039 0.000 0.874 283 P CB 0.199 31.900 31.700 0.002 0.000 0.790 284 V N 0.010 119.865 119.914 -0.098 0.000 2.295 284 V HA -0.272 3.851 4.120 0.004 0.000 0.246 284 V C 2.455 178.480 176.094 -0.115 0.000 1.049 284 V CA 2.333 64.575 62.300 -0.098 0.000 1.024 284 V CB -1.767 29.992 31.823 -0.107 0.000 0.648 284 V HN 0.105 nan 8.190 nan 0.000 0.447 285 A N -0.604 122.120 122.820 -0.159 0.000 1.908 285 A HA -0.234 4.088 4.320 0.004 0.000 0.218 285 A C 2.245 179.762 177.584 -0.112 0.000 1.181 285 A CA 2.073 54.019 52.037 -0.151 0.000 0.627 285 A CB -0.477 18.408 19.000 -0.192 0.000 0.818 285 A HN 0.414 nan 8.150 nan 0.000 0.445 286 M N -0.777 118.757 119.600 -0.110 0.000 2.086 286 M HA -0.141 4.342 4.480 0.004 0.000 0.261 286 M C 2.273 178.523 176.300 -0.084 0.000 1.067 286 M CA 1.681 56.921 55.300 -0.100 0.000 1.116 286 M CB -1.066 31.481 32.600 -0.088 0.000 1.348 286 M HN 0.424 nan 8.290 nan 0.000 0.407 287 R N -0.104 120.356 120.500 -0.067 0.000 2.066 287 R HA -0.100 4.242 4.340 0.004 0.000 0.232 287 R C 2.213 178.485 176.300 -0.048 0.000 1.131 287 R CA 1.652 57.722 56.100 -0.050 0.000 0.955 287 R CB -0.699 29.579 30.300 -0.037 0.000 0.851 287 R HN 0.442 nan 8.270 nan 0.000 0.432 288 V N -1.703 118.179 119.914 -0.053 0.000 2.626 288 V HA -0.027 4.096 4.120 0.004 0.000 0.252 288 V C 2.162 178.235 176.094 -0.036 0.000 1.067 288 V CA 1.596 63.871 62.300 -0.043 0.000 1.081 288 V CB -0.749 31.044 31.823 -0.049 0.000 0.686 288 V HN 0.260 nan 8.190 nan 0.000 0.468 289 A N 0.924 123.715 122.820 -0.048 0.000 1.902 289 A HA -0.201 4.122 4.320 0.004 0.000 0.217 289 A C 2.407 179.963 177.584 -0.046 0.000 1.181 289 A CA 2.234 54.244 52.037 -0.044 0.000 0.623 289 A CB -0.610 18.352 19.000 -0.064 0.000 0.818 289 A HN 0.641 nan 8.150 nan 0.000 0.443 290 K N -0.252 120.115 120.400 -0.055 0.000 2.057 290 K HA -0.050 4.272 4.320 0.004 0.000 0.206 290 K C 1.879 178.460 176.600 -0.033 0.000 1.050 290 K CA 1.260 57.517 56.287 -0.050 0.000 0.935 290 K CB -0.316 32.152 32.500 -0.053 0.000 0.715 290 K HN 0.463 nan 8.250 nan 0.000 0.439 291 L N 0.576 121.782 121.223 -0.028 0.000 2.017 291 L HA -0.171 4.172 4.340 0.004 0.000 0.208 291 L C 2.697 179.557 176.870 -0.015 0.000 1.073 291 L CA 1.346 56.174 54.840 -0.019 0.000 0.745 291 L CB -0.625 41.423 42.059 -0.017 0.000 0.894 291 L HN 0.314 nan 8.230 nan 0.000 0.432 292 A N 0.225 123.037 122.820 -0.014 0.000 1.902 292 A HA -0.185 4.138 4.320 0.004 0.000 0.217 292 A C 2.199 179.775 177.584 -0.013 0.000 1.181 292 A CA 1.602 53.634 52.037 -0.009 0.000 0.623 292 A CB -0.647 18.353 19.000 -0.001 0.000 0.818 292 A HN 0.363 nan 8.150 nan 0.000 0.443 293 I N -0.359 120.200 120.570 -0.019 0.000 2.163 293 I HA -0.230 3.943 4.170 0.004 0.000 0.240 293 I C 2.231 178.337 176.117 -0.018 0.000 1.081 293 I CA 1.291 62.579 61.300 -0.020 0.000 1.353 293 I CB -0.468 37.515 38.000 -0.028 0.000 1.054 293 I HN 0.258 nan 8.210 nan 0.000 0.407 294 N N 0.640 119.329 118.700 -0.018 0.000 2.120 294 N HA -0.188 4.554 4.740 0.004 0.000 0.188 294 N C 1.899 177.401 175.510 -0.012 0.000 1.024 294 N CA 1.359 54.401 53.050 -0.014 0.000 0.852 294 N CB -0.206 38.273 38.487 -0.014 0.000 1.003 294 N HN 0.415 nan 8.380 nan 0.000 0.424 295 Q N -0.637 119.156 119.800 -0.011 0.000 2.062 295 Q HA 0.097 4.439 4.340 0.004 0.000 0.196 295 Q C 2.151 178.145 176.000 -0.009 0.000 0.967 295 Q CA 1.284 57.082 55.803 -0.009 0.000 0.832 295 Q CB -0.334 28.399 28.738 -0.008 0.000 0.899 295 Q HN 0.384 nan 8.270 nan 0.000 0.442 296 G N 0.502 109.296 108.800 -0.010 0.000 2.462 296 G HA2 -0.224 3.738 3.960 0.004 0.000 0.220 296 G HA3 -0.224 3.738 3.960 0.004 0.000 0.220 296 G C 1.343 176.236 174.900 -0.011 0.000 1.121 296 G CA 0.592 45.686 45.100 -0.010 0.000 0.758 296 G HN 0.161 nan 8.290 nan 0.000 0.559 297 M N 0.399 119.992 119.600 -0.012 0.000 2.394 297 M HA 0.075 4.557 4.480 0.004 0.000 0.264 297 M C 1.459 177.752 176.300 -0.011 0.000 1.073 297 M CA 0.796 56.089 55.300 -0.012 0.000 1.111 297 M CB -0.259 32.333 32.600 -0.013 0.000 1.401 297 M HN 0.099 nan 8.290 nan 0.000 0.448 298 E N 0.756 120.950 120.200 -0.010 0.000 2.444 298 E HA 0.164 4.516 4.350 0.004 0.000 0.191 298 E C 0.417 177.013 176.600 -0.008 0.000 1.041 298 E CA 0.024 56.419 56.400 -0.009 0.000 0.883 298 E CB 0.078 29.773 29.700 -0.008 0.000 1.024 298 E HN 0.360 nan 8.360 nan 0.000 0.470 299 V N -2.398 117.511 119.914 -0.008 0.000 3.165 299 V HA 0.407 4.529 4.120 0.004 0.000 0.309 299 V C -0.250 175.839 176.094 -0.008 0.000 1.267 299 V CA -1.382 60.914 62.300 -0.007 0.000 1.067 299 V CB 1.820 33.639 31.823 -0.007 0.000 1.082 299 V HN 0.012 nan 8.190 nan 0.000 0.451 300 D N 0.471 120.866 120.400 -0.007 0.000 2.368 300 D HA 0.005 4.648 4.640 0.004 0.000 0.240 300 D C 1.062 177.357 176.300 -0.009 0.000 1.169 300 D CA -0.259 53.736 54.000 -0.008 0.000 0.906 300 D CB 1.666 42.462 40.800 -0.007 0.000 1.187 300 D HN 0.602 nan 8.370 nan 0.000 0.435 301 L N 2.733 123.950 121.223 -0.010 0.000 2.043 301 L HA -0.222 4.120 4.340 0.004 0.000 0.212 301 L C 2.262 179.124 176.870 -0.013 0.000 1.075 301 L CA 1.502 56.335 54.840 -0.012 0.000 0.752 301 L CB -0.519 41.533 42.059 -0.013 0.000 0.891 301 L HN 0.490 nan 8.230 nan 0.000 0.432 302 V N -0.869 119.038 119.914 -0.012 0.000 2.255 302 V HA -0.336 3.786 4.120 0.004 0.000 0.247 302 V C 2.485 178.573 176.094 -0.011 0.000 1.051 302 V CA 2.322 64.615 62.300 -0.012 0.000 1.018 302 V CB -1.067 30.749 31.823 -0.011 0.000 0.641 302 V HN 0.546 nan 8.190 nan 0.000 0.445 303 T N 0.285 114.833 114.554 -0.009 0.000 2.720 303 T HA -0.150 4.202 4.350 0.004 0.000 0.268 303 T C 1.885 176.580 174.700 -0.008 0.000 1.037 303 T CA 1.612 63.707 62.100 -0.008 0.000 1.144 303 T CB -0.722 68.142 68.868 -0.007 0.000 0.864 303 T HN 0.647 nan 8.240 nan 0.000 0.444 304 G N 1.244 110.039 108.800 -0.010 0.000 2.442 304 G HA2 -0.153 3.809 3.960 0.004 0.000 0.219 304 G HA3 -0.153 3.809 3.960 0.004 0.000 0.219 304 G C 1.450 176.343 174.900 -0.012 0.000 1.141 304 G CA 0.507 45.601 45.100 -0.010 0.000 0.763 304 G HN 0.464 nan 8.290 nan 0.000 0.554 305 L N 0.346 121.560 121.223 -0.015 0.000 2.201 305 L HA 0.034 4.376 4.340 0.004 0.000 0.212 305 L C 3.266 180.126 176.870 -0.017 0.000 1.105 305 L CA 0.758 55.586 54.840 -0.020 0.000 0.775 305 L CB -0.252 41.793 42.059 -0.024 0.000 0.913 305 L HN 0.320 nan 8.230 nan 0.000 0.440 306 A N 0.130 122.944 122.820 -0.011 0.000 1.970 306 A HA -0.056 4.266 4.320 0.004 0.000 0.216 306 A C 2.185 179.770 177.584 0.000 0.000 1.170 306 A CA 0.843 52.877 52.037 -0.006 0.000 0.645 306 A CB -0.365 18.632 19.000 -0.006 0.000 0.816 306 A HN 0.298 nan 8.150 nan 0.000 0.447 307 I N -0.414 120.155 120.570 -0.001 0.000 2.252 307 I HA -0.250 3.922 4.170 0.004 0.000 0.245 307 I C 2.528 178.651 176.117 0.011 0.000 1.102 307 I CA 1.742 63.044 61.300 0.003 0.000 1.385 307 I CB -0.286 37.714 38.000 -0.001 0.000 1.064 307 I HN 0.566 nan 8.210 nan 0.000 0.414 308 E N 1.422 121.627 120.200 0.008 0.000 2.023 308 E HA -0.331 4.022 4.350 0.004 0.000 0.196 308 E C 2.117 178.745 176.600 0.047 0.000 1.003 308 E CA 1.918 58.330 56.400 0.019 0.000 0.809 308 E CB -0.159 29.538 29.700 -0.004 0.000 0.755 308 E HN 0.465 nan 8.360 nan 0.000 0.449 309 E N 0.067 120.281 120.200 0.023 0.000 2.049 309 E HA -0.278 4.075 4.350 0.004 0.000 0.198 309 E C 1.986 178.634 176.600 0.080 0.000 1.007 309 E CA 1.441 57.865 56.400 0.041 0.000 0.809 309 E CB -0.312 29.391 29.700 0.005 0.000 0.749 309 E HN 0.361 nan 8.360 nan 0.000 0.450 310 A N 0.339 123.187 122.820 0.045 0.000 1.972 310 A HA -0.189 4.134 4.320 0.004 0.000 0.219 310 A C 2.466 180.073 177.584 0.038 0.000 1.169 310 A CA 1.471 53.530 52.037 0.036 0.000 0.635 310 A CB -0.828 18.182 19.000 0.018 0.000 0.810 310 A HN 0.551 nan 8.150 nan 0.000 0.446 311 C N -2.737 116.590 119.300 0.046 0.000 2.476 311 C HA -0.023 4.440 4.460 0.004 0.000 0.278 311 C C 2.441 177.455 174.990 0.040 0.000 1.274 311 C CA 0.921 59.957 59.018 0.030 0.000 1.713 311 C CB -1.463 26.292 27.740 0.026 0.000 2.039 311 C HN 0.737 nan 8.230 nan 0.000 0.484 312 Y N 2.268 122.548 120.300 -0.033 0.000 2.165 312 Y HA -0.181 4.371 4.550 0.004 0.000 0.286 312 Y C 2.476 178.356 175.900 -0.033 0.000 1.155 312 Y CA 1.589 59.667 58.100 -0.036 0.000 1.164 312 Y CB -0.550 37.891 38.460 -0.033 0.000 0.978 312 Y HN 0.254 nan 8.280 nan 0.000 0.513 313 A N 0.086 122.963 122.820 0.095 0.000 1.940 313 A HA -0.290 4.032 4.320 0.004 0.000 0.219 313 A C 2.039 179.586 177.584 -0.062 0.000 1.176 313 A CA 2.023 54.076 52.037 0.028 0.000 0.631 313 A CB -0.745 18.286 19.000 0.051 0.000 0.814 313 A HN 0.695 nan 8.150 nan 0.000 0.446 314 Q N -0.740 119.019 119.800 -0.068 0.000 2.437 314 Q HA -0.094 4.248 4.340 0.004 0.000 0.210 314 Q C 1.854 177.779 176.000 -0.126 0.000 0.972 314 Q CA 1.508 57.263 55.803 -0.079 0.000 0.903 314 Q CB -0.269 28.433 28.738 -0.059 0.000 0.967 314 Q HN 0.911 nan 8.270 nan 0.000 0.486 315 T N -2.651 111.776 114.554 -0.212 0.000 3.044 315 T HA 0.099 4.451 4.350 0.004 0.000 0.250 315 T C 1.714 176.266 174.700 -0.248 0.000 1.081 315 T CA -0.245 61.703 62.100 -0.253 0.000 1.040 315 T CB 0.154 68.811 68.868 -0.351 0.000 0.962 315 T HN -0.011 nan 8.240 nan 0.000 0.506 316 I N 2.861 123.287 120.570 -0.239 0.000 2.099 316 I HA 0.003 4.175 4.170 0.004 0.000 0.239 316 I C -0.676 175.387 176.117 -0.090 0.000 1.066 316 I CA 0.754 61.960 61.300 -0.157 0.000 1.324 316 I CB -2.322 35.628 38.000 -0.083 0.000 1.037 316 I HN 0.256 nan 8.210 nan 0.000 0.401 317 P HA 0.022 nan 4.420 nan 0.000 0.259 317 P C -0.025 177.249 177.300 -0.043 0.000 1.480 317 P CA 0.369 63.443 63.100 -0.043 0.000 0.842 317 P CB -0.851 30.830 31.700 -0.032 0.000 1.513 318 T N -3.599 110.919 114.554 -0.059 0.000 2.895 318 T HA 0.359 4.711 4.350 0.004 0.000 0.283 318 T C 1.157 175.843 174.700 -0.025 0.000 1.014 318 T CA -0.813 61.257 62.100 -0.049 0.000 1.037 318 T CB 2.134 70.954 68.868 -0.079 0.000 1.006 318 T HN -0.143 nan 8.240 nan 0.000 0.468 319 K N 0.770 121.169 120.400 -0.002 0.000 2.148 319 K HA -0.099 4.224 4.320 0.004 0.000 0.204 319 K C 1.414 178.048 176.600 0.058 0.000 1.050 319 K CA 1.319 57.621 56.287 0.025 0.000 0.942 319 K CB -0.104 32.414 32.500 0.031 0.000 0.724 319 K HN 0.576 nan 8.250 nan 0.000 0.446 320 D N 0.602 121.034 120.400 0.054 0.000 2.144 320 D HA -0.162 4.481 4.640 0.004 0.000 0.199 320 D C 1.829 178.181 176.300 0.086 0.000 0.984 320 D CA 0.945 55.020 54.000 0.126 0.000 0.834 320 D CB -0.065 40.698 40.800 -0.062 0.000 0.955 320 D HN 0.160 nan 8.370 nan 0.000 0.465 321 R N 0.335 120.819 120.500 -0.027 0.000 2.096 321 R HA -0.060 4.282 4.340 0.004 0.000 0.235 321 R C 2.290 178.618 176.300 0.045 0.000 1.127 321 R CA 0.750 56.830 56.100 -0.034 0.000 0.968 321 R CB -0.173 30.074 30.300 -0.088 0.000 0.861 321 R HN 0.195 nan 8.270 nan 0.000 0.440 322 L N 0.323 121.577 121.223 0.053 0.000 2.109 322 L HA -0.106 4.237 4.340 0.004 0.000 0.207 322 L C 2.521 179.451 176.870 0.099 0.000 1.086 322 L CA 1.166 56.044 54.840 0.063 0.000 0.760 322 L CB -0.507 41.579 42.059 0.044 0.000 0.910 322 L HN 0.229 nan 8.230 nan 0.000 0.437 323 E N 1.082 121.362 120.200 0.133 0.000 2.085 323 E HA -0.184 4.169 4.350 0.004 0.000 0.194 323 E C 2.083 178.782 176.600 0.164 0.000 0.994 323 E CA 1.733 58.214 56.400 0.135 0.000 0.801 323 E CB -0.519 29.278 29.700 0.163 0.000 0.743 323 E HN 0.315 nan 8.360 nan 0.000 0.453 324 G N 0.802 109.789 108.800 0.311 0.000 2.446 324 G HA2 -0.244 3.718 3.960 0.004 0.000 0.217 324 G HA3 -0.244 3.718 3.960 0.004 0.000 0.217 324 G C 1.679 176.697 174.900 0.196 0.000 1.168 324 G CA 1.099 46.382 45.100 0.304 0.000 0.771 324 G HN 0.333 nan 8.290 nan 0.000 0.551 325 L N -0.225 121.090 121.223 0.154 0.000 2.093 325 L HA 0.090 4.432 4.340 0.004 0.000 0.208 325 L C 2.774 179.749 176.870 0.174 0.000 1.085 325 L CA 0.303 55.238 54.840 0.160 0.000 0.755 325 L CB -0.348 41.774 42.059 0.105 0.000 0.904 325 L HN 0.197 nan 8.230 nan 0.000 0.435 326 L N -0.155 121.139 121.223 0.118 0.000 1.994 326 L HA -0.215 4.127 4.340 0.004 0.000 0.208 326 L C 2.798 179.711 176.870 0.072 0.000 1.071 326 L CA 1.490 56.378 54.840 0.080 0.000 0.745 326 L CB -0.297 41.795 42.059 0.054 0.000 0.892 326 L HN 0.246 nan 8.230 nan 0.000 0.431 327 A N -0.498 122.366 122.820 0.073 0.000 1.940 327 A HA -0.318 4.004 4.320 0.004 0.000 0.219 327 A C 2.101 179.734 177.584 0.081 0.000 1.176 327 A CA 1.925 53.988 52.037 0.044 0.000 0.631 327 A CB -1.005 17.998 19.000 0.006 0.000 0.814 327 A HN 0.566 nan 8.150 nan 0.000 0.446 328 F N 0.510 120.467 119.950 0.011 0.000 2.186 328 F HA -0.089 4.441 4.527 0.004 0.000 0.299 328 F C 2.122 177.928 175.800 0.011 0.000 1.090 328 F CA 2.046 60.056 58.000 0.016 0.000 1.307 328 F CB -0.151 38.866 39.000 0.029 0.000 1.019 328 F HN 0.200 nan 8.300 nan 0.000 0.489 329 K N 0.383 120.766 120.400 -0.028 0.000 2.097 329 K HA -0.158 4.165 4.320 0.004 0.000 0.205 329 K C 1.517 178.030 176.600 -0.144 0.000 1.050 329 K CA 1.776 57.997 56.287 -0.109 0.000 0.938 329 K CB -0.178 32.333 32.500 0.019 0.000 0.718 329 K HN 0.389 nan 8.250 nan 0.000 0.442 330 E N 0.446 120.591 120.200 -0.091 0.000 2.489 330 E HA -0.012 4.340 4.350 0.004 0.000 0.193 330 E C -0.408 176.130 176.600 -0.103 0.000 1.057 330 E CA -0.015 56.337 56.400 -0.080 0.000 0.866 330 E CB 0.471 30.145 29.700 -0.042 0.000 0.916 330 E HN 0.129 nan 8.360 nan 0.000 0.500 331 K N 0.534 120.837 120.400 -0.161 0.000 3.069 331 K HA -0.218 4.104 4.320 0.004 0.000 0.267 331 K C -0.097 176.457 176.600 -0.075 0.000 1.082 331 K CA 1.000 57.193 56.287 -0.156 0.000 0.782 331 K CB -2.214 30.197 32.500 -0.148 0.000 1.230 331 K HN 0.451 nan 8.250 nan 0.000 0.488 332 R N -0.893 119.577 120.500 -0.050 0.000 2.902 332 R HA 0.671 5.013 4.340 0.004 0.000 0.258 332 R C -2.790 173.495 176.300 -0.025 0.000 1.071 332 R CA -2.150 53.930 56.100 -0.035 0.000 1.024 332 R CB 0.876 31.153 30.300 -0.039 0.000 1.184 332 R HN -0.293 nan 8.270 nan 0.000 0.492 333 P HA 0.166 nan 4.420 nan 0.000 0.271 333 P C -2.353 174.880 177.300 -0.111 0.000 1.216 333 P CA -1.056 62.015 63.100 -0.049 0.000 0.771 333 P CB 0.453 32.127 31.700 -0.043 0.000 0.864 334 P HA 0.211 nan 4.420 nan 0.000 0.277 334 P C -0.659 176.339 177.300 -0.503 0.000 1.240 334 P CA -0.245 62.615 63.100 -0.400 0.000 0.798 334 P CB 0.922 32.244 31.700 -0.630 0.000 0.979 335 R N 2.496 122.716 120.500 -0.466 0.000 2.363 335 R HA 0.322 4.664 4.340 0.004 0.000 0.297 335 R C -0.508 175.649 176.300 -0.238 0.000 1.208 335 R CA -0.627 55.298 56.100 -0.291 0.000 1.121 335 R CB -0.149 30.073 30.300 -0.130 0.000 1.124 335 R HN 0.559 nan 8.270 nan 0.000 0.561 336 Y N 1.192 121.501 120.300 0.015 0.000 2.319 336 Y HA 0.191 4.743 4.550 0.004 0.000 0.328 336 Y C 1.545 177.451 175.900 0.010 0.000 1.133 336 Y CA -0.234 57.872 58.100 0.010 0.000 1.265 336 Y CB 1.618 40.083 38.460 0.009 0.000 1.218 336 Y HN 0.207 nan 8.280 nan 0.000 0.508 337 K N 1.557 122.066 120.400 0.182 0.000 2.374 337 K HA 0.247 4.569 4.320 0.004 0.000 0.202 337 K C 1.088 177.731 176.600 0.073 0.000 1.040 337 K CA 0.471 56.817 56.287 0.098 0.000 1.085 337 K CB 0.940 33.479 32.500 0.066 0.000 0.873 337 K HN 1.084 nan 8.250 nan 0.000 0.539 338 G N 1.862 110.705 108.800 0.072 0.000 2.850 338 G HA2 -0.277 3.685 3.960 0.004 0.000 0.207 338 G HA3 -0.277 3.685 3.960 0.004 0.000 0.207 338 G C 0.165 175.064 174.900 -0.002 0.000 1.302 338 G CA 0.061 45.174 45.100 0.022 0.000 0.832 338 G HN 0.359 nan 8.290 nan 0.000 0.543 339 E N 0.000 120.207 120.200 0.011 0.000 2.725 339 E HA 0.000 4.352 4.350 0.004 0.000 0.291 339 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 339 E CB 0.000 29.704 29.700 0.007 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440