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 1hzd_1_D 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 0.000 176.310 176.300 0.016 0.000 2.045 75 D CA 0.000 54.011 54.000 0.017 0.000 0.868 75 D CB 0.000 40.812 40.800 0.020 0.000 0.688 76 E N 0.131 120.344 120.200 0.022 0.000 2.511 76 E HA 0.183 4.530 4.350 -0.006 0.000 0.196 76 E C -0.093 176.491 176.600 -0.027 0.000 1.066 76 E CA 0.258 56.660 56.400 0.005 0.000 0.871 76 E CB 0.661 30.372 29.700 0.018 0.000 0.863 76 E HN 0.152 nan 8.360 nan 0.000 0.520 77 L N 0.925 122.138 121.223 -0.016 0.000 2.568 77 L HA 0.315 4.651 4.340 -0.006 0.000 0.262 77 L C -1.522 175.342 176.870 -0.009 0.000 0.980 77 L CA -0.618 54.207 54.840 -0.024 0.000 0.882 77 L CB 1.146 43.193 42.059 -0.020 0.000 1.198 77 L HN -0.300 nan 8.230 nan 0.000 0.425 78 R N 2.964 123.456 120.500 -0.014 0.000 2.254 78 R HA 0.692 5.029 4.340 -0.006 0.000 0.318 78 R C -0.856 175.457 176.300 0.021 0.000 1.031 78 R CA -0.413 55.688 56.100 0.002 0.000 0.905 78 R CB 1.636 31.932 30.300 -0.008 0.000 1.050 78 R HN 0.381 nan 8.270 nan 0.000 0.456 79 V N 5.164 125.106 119.914 0.046 0.000 2.266 79 V HA 0.352 4.468 4.120 -0.006 0.000 0.271 79 V C -0.098 176.087 176.094 0.152 0.000 1.032 79 V CA -0.739 61.617 62.300 0.093 0.000 0.806 79 V CB 0.356 32.240 31.823 0.103 0.000 1.052 79 V HN 0.685 nan 8.190 nan 0.000 0.449 80 R N 2.382 122.975 120.500 0.156 0.000 2.474 80 R HA 0.601 4.938 4.340 -0.006 0.000 0.295 80 R C -0.768 175.711 176.300 0.298 0.000 0.980 80 R CA -0.656 55.557 56.100 0.189 0.000 0.934 80 R CB 1.333 31.696 30.300 0.104 0.000 1.101 80 R HN 0.649 nan 8.270 nan 0.000 0.469 81 H N 3.917 123.005 119.070 0.031 0.000 2.661 81 H HA 0.213 4.765 4.556 -0.006 0.000 0.290 81 H C 0.183 175.530 175.328 0.032 0.000 1.082 81 H CA -0.755 55.312 56.048 0.032 0.000 1.234 81 H CB 1.019 30.796 29.762 0.026 0.000 1.387 81 H HN 0.283 nan 8.280 nan 0.000 0.476 82 L N 2.624 123.924 121.223 0.127 0.000 2.444 82 L HA 0.064 4.401 4.340 -0.006 0.000 0.251 82 L C 0.946 177.859 176.870 0.072 0.000 1.247 82 L CA 0.452 55.344 54.840 0.087 0.000 0.825 82 L CB 0.269 42.367 42.059 0.065 0.000 1.129 82 L HN 0.721 nan 8.230 nan 0.000 0.527 83 E N -0.830 119.400 120.200 0.050 0.000 2.394 83 E HA 0.230 4.577 4.350 -0.006 0.000 0.266 83 E C -1.390 175.224 176.600 0.024 0.000 1.065 83 E CA -0.965 55.458 56.400 0.039 0.000 0.885 83 E CB 0.883 30.607 29.700 0.040 0.000 1.659 83 E HN 0.605 nan 8.360 nan 0.000 0.462 84 E N 1.244 121.455 120.200 0.019 0.000 2.755 84 E HA -0.349 3.998 4.350 -0.006 0.000 0.164 84 E C 0.283 176.886 176.600 0.004 0.000 1.934 84 E CA 1.268 57.675 56.400 0.011 0.000 0.658 84 E CB -1.671 28.035 29.700 0.010 0.000 1.053 84 E HN 0.834 nan 8.360 nan 0.000 0.334 85 E N 0.753 120.953 120.200 0.000 0.000 4.289 85 E HA -0.361 3.986 4.350 -0.006 0.000 0.351 85 E C -0.162 176.430 176.600 -0.013 0.000 0.606 85 E CA 1.613 58.007 56.400 -0.009 0.000 1.464 85 E CB -1.628 28.063 29.700 -0.015 0.000 1.831 85 E HN 0.579 nan 8.360 nan 0.000 0.400 86 N N 1.178 119.875 118.700 -0.006 0.000 2.205 86 N HA 0.086 4.823 4.740 -0.006 0.000 0.201 86 N C 0.067 175.581 175.510 0.007 0.000 1.128 86 N CA 0.587 53.631 53.050 -0.010 0.000 0.867 86 N CB 0.218 38.701 38.487 -0.007 0.000 0.996 86 N HN 0.454 nan 8.380 nan 0.000 0.503 87 R N 0.179 120.688 120.500 0.015 0.000 2.537 87 R HA 0.273 4.609 4.340 -0.006 0.000 0.281 87 R C 0.889 177.203 176.300 0.023 0.000 0.988 87 R CA 1.068 57.184 56.100 0.026 0.000 1.077 87 R CB -0.016 30.301 30.300 0.028 0.000 0.932 87 R HN 0.028 nan 8.270 nan 0.000 0.409 88 G N 2.649 111.462 108.800 0.022 0.000 2.213 88 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.226 88 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.226 88 G C 0.098 174.993 174.900 -0.009 0.000 0.992 88 G CA -0.067 45.040 45.100 0.012 0.000 0.632 88 G HN 0.577 nan 8.290 nan 0.000 0.511 89 I N 1.984 122.547 120.570 -0.010 0.000 2.336 89 I HA 0.545 4.712 4.170 -0.006 0.000 0.292 89 I C 0.553 176.643 176.117 -0.045 0.000 0.991 89 I CA -1.199 60.090 61.300 -0.017 0.000 1.227 89 I CB 1.782 39.776 38.000 -0.010 0.000 1.366 89 I HN 0.169 nan 8.210 nan 0.000 0.466 90 V N 4.857 124.725 119.914 -0.077 0.000 2.555 90 V HA 0.651 4.767 4.120 -0.006 0.000 0.302 90 V C -0.432 175.664 176.094 0.004 0.000 1.038 90 V CA -0.609 61.625 62.300 -0.111 0.000 0.887 90 V CB 1.736 33.373 31.823 -0.309 0.000 0.991 90 V HN 0.404 nan 8.190 nan 0.000 0.434 91 V N 5.369 125.321 119.914 0.062 0.000 2.513 91 V HA 0.520 4.637 4.120 -0.006 0.000 0.299 91 V C -0.341 175.797 176.094 0.073 0.000 1.035 91 V CA -0.508 61.856 62.300 0.107 0.000 0.889 91 V CB 1.557 33.485 31.823 0.176 0.000 0.988 91 V HN 0.829 nan 8.190 nan 0.000 0.440 92 L N 4.235 125.496 121.223 0.063 0.000 2.294 92 L HA 0.777 5.113 4.340 -0.006 0.000 0.283 92 L C 0.495 177.364 176.870 -0.002 0.000 1.015 92 L CA 0.362 55.220 54.840 0.030 0.000 0.831 92 L CB 1.097 43.173 42.059 0.028 0.000 1.217 92 L HN 0.768 nan 8.230 nan 0.000 0.420 93 G N 5.689 114.472 108.800 -0.028 0.000 2.417 93 G HA2 0.530 4.487 3.960 -0.006 0.000 0.320 93 G HA3 0.530 4.487 3.960 -0.006 0.000 0.320 93 G C -0.555 174.289 174.900 -0.092 0.000 1.204 93 G CA -0.482 44.575 45.100 -0.073 0.000 0.923 93 G HN 0.510 nan 8.290 nan 0.000 0.466 94 I N 2.362 122.846 120.570 -0.142 0.000 2.308 94 I HA 0.132 4.299 4.170 -0.006 0.000 0.293 94 I C 0.380 176.414 176.117 -0.139 0.000 1.078 94 I CA -0.177 61.029 61.300 -0.158 0.000 1.292 94 I CB 0.944 38.797 38.000 -0.245 0.000 1.423 94 I HN 0.517 nan 8.210 nan 0.000 0.493 95 N N 7.559 126.197 118.700 -0.104 0.000 2.936 95 N HA 0.309 5.046 4.740 -0.006 0.000 0.243 95 N C -0.361 175.091 175.510 -0.097 0.000 1.149 95 N CA -0.506 52.493 53.050 -0.085 0.000 0.914 95 N CB 0.397 38.854 38.487 -0.051 0.000 1.179 95 N HN 0.552 nan 8.380 nan 0.000 0.502 96 R N 2.679 123.081 120.500 -0.163 0.000 2.818 96 R HA 0.286 4.622 4.340 -0.006 0.000 0.258 96 R C -0.056 176.042 176.300 -0.336 0.000 1.797 96 R CA -0.147 55.767 56.100 -0.310 0.000 1.532 96 R CB 0.330 30.413 30.300 -0.361 0.000 1.413 96 R HN 0.473 nan 8.270 nan 0.000 0.622 97 A N 1.920 124.624 122.820 -0.192 0.000 2.016 97 A HA -0.128 4.188 4.320 -0.006 0.000 0.217 97 A C 1.219 178.754 177.584 -0.082 0.000 1.162 97 A CA 0.658 52.631 52.037 -0.107 0.000 0.662 97 A CB -0.393 18.595 19.000 -0.020 0.000 0.812 97 A HN 0.774 nan 8.150 nan 0.000 0.450 98 Y N -1.447 118.847 120.300 -0.010 0.000 2.688 98 Y HA 0.376 4.926 4.550 0.000 0.000 0.311 98 Y C 1.052 176.950 175.900 -0.004 0.000 1.185 98 Y CA 0.048 58.144 58.100 -0.007 0.000 1.336 98 Y CB -0.700 37.756 38.460 -0.007 0.000 1.015 98 Y HN 0.076 nan 8.280 nan 0.000 0.522 99 G N -0.088 108.576 108.800 -0.226 0.000 4.818 99 G HA2 0.126 4.083 3.960 -0.006 0.000 0.253 99 G HA3 0.126 4.083 3.960 -0.006 0.000 0.253 99 G C 0.016 174.844 174.900 -0.120 0.000 0.986 99 G CA -0.741 44.273 45.100 -0.143 0.000 0.785 99 G HN 0.028 nan 8.290 nan 0.000 0.325 100 K N 0.949 121.284 120.400 -0.108 0.000 3.071 100 K HA -0.206 4.111 4.320 -0.006 0.000 0.265 100 K C 0.572 177.112 176.600 -0.100 0.000 1.060 100 K CA 0.790 57.033 56.287 -0.073 0.000 0.767 100 K CB -1.920 30.563 32.500 -0.029 0.000 1.241 100 K HN 0.516 nan 8.250 nan 0.000 0.486 101 N N -1.234 117.365 118.700 -0.167 0.000 2.708 101 N HA -0.182 4.555 4.740 -0.006 0.000 0.251 101 N C 0.062 175.490 175.510 -0.137 0.000 1.123 101 N CA 1.496 54.438 53.050 -0.181 0.000 0.739 101 N CB -1.428 36.948 38.487 -0.185 0.000 1.113 101 N HN 0.797 nan 8.380 nan 0.000 0.561 102 S N -0.321 115.313 115.700 -0.110 0.000 2.559 102 S HA 0.136 4.603 4.470 -0.006 0.000 0.282 102 S C 0.784 175.368 174.600 -0.027 0.000 1.336 102 S CA -0.398 57.774 58.200 -0.047 0.000 1.037 102 S CB 0.746 63.932 63.200 -0.023 0.000 0.853 102 S HN 0.295 nan 8.310 nan 0.000 0.523 103 L N 3.355 124.593 121.223 0.026 0.000 2.404 103 L HA 0.208 4.545 4.340 -0.006 0.000 0.277 103 L C 0.993 177.967 176.870 0.172 0.000 1.184 103 L CA -0.467 54.410 54.840 0.063 0.000 1.013 103 L CB -0.602 41.487 42.059 0.050 0.000 1.318 103 L HN 0.881 nan 8.230 nan 0.000 0.435 104 S N 1.170 116.948 115.700 0.129 0.000 2.652 104 S HA 0.244 4.711 4.470 -0.006 0.000 0.270 104 S C 1.160 175.911 174.600 0.251 0.000 1.243 104 S CA -0.776 57.519 58.200 0.157 0.000 0.999 104 S CB 1.558 64.808 63.200 0.084 0.000 0.973 104 S HN 0.698 nan 8.310 nan 0.000 0.544 105 K N 1.319 121.850 120.400 0.220 0.000 2.044 105 K HA -0.259 4.057 4.320 -0.006 0.000 0.210 105 K C 1.768 178.475 176.600 0.177 0.000 1.049 105 K CA 1.728 58.193 56.287 0.297 0.000 0.927 105 K CB -0.622 31.943 32.500 0.108 0.000 0.713 105 K HN 0.563 nan 8.250 nan 0.000 0.443 106 N N 1.027 119.794 118.700 0.112 0.000 2.106 106 N HA -0.148 4.589 4.740 -0.006 0.000 0.188 106 N C 1.872 177.424 175.510 0.069 0.000 1.029 106 N CA 1.231 54.330 53.050 0.082 0.000 0.848 106 N CB -0.136 38.397 38.487 0.077 0.000 1.007 106 N HN 0.252 nan 8.380 nan 0.000 0.423 107 L N 1.556 122.818 121.223 0.065 0.000 2.083 107 L HA 0.008 4.345 4.340 -0.006 0.000 0.209 107 L C 2.162 179.049 176.870 0.027 0.000 1.083 107 L CA 1.158 56.016 54.840 0.030 0.000 0.752 107 L CB -0.584 41.476 42.059 0.002 0.000 0.899 107 L HN 0.177 nan 8.230 nan 0.000 0.433 108 I N -0.703 119.899 120.570 0.053 0.000 2.226 108 I HA -0.321 3.846 4.170 -0.006 0.000 0.245 108 I C 2.405 178.533 176.117 0.020 0.000 1.100 108 I CA 1.285 62.598 61.300 0.021 0.000 1.374 108 I CB -0.330 37.676 38.000 0.011 0.000 1.057 108 I HN 0.272 nan 8.210 nan 0.000 0.413 109 K N 0.471 120.898 120.400 0.045 0.000 2.009 109 K HA -0.192 4.124 4.320 -0.006 0.000 0.210 109 K C 2.152 178.766 176.600 0.023 0.000 1.049 109 K CA 1.584 57.893 56.287 0.036 0.000 0.929 109 K CB -0.217 32.312 32.500 0.047 0.000 0.714 109 K HN 0.275 nan 8.250 nan 0.000 0.440 110 M N 0.409 120.023 119.600 0.023 0.000 2.086 110 M HA -0.169 4.307 4.480 -0.006 0.000 0.261 110 M C 2.316 178.622 176.300 0.010 0.000 1.067 110 M CA 1.174 56.484 55.300 0.017 0.000 1.116 110 M CB -0.365 32.244 32.600 0.016 0.000 1.348 110 M HN 0.098 nan 8.290 nan 0.000 0.407 111 L N -0.045 121.180 121.223 0.003 0.000 2.012 111 L HA -0.190 4.147 4.340 -0.006 0.000 0.210 111 L C 2.665 179.535 176.870 -0.000 0.000 1.073 111 L CA 2.050 56.887 54.840 -0.004 0.000 0.748 111 L CB -0.876 41.173 42.059 -0.015 0.000 0.891 111 L HN 0.254 nan 8.230 nan 0.000 0.431 112 S N -1.105 114.594 115.700 -0.002 0.000 2.383 112 S HA -0.230 4.237 4.470 -0.006 0.000 0.229 112 S C 2.039 176.642 174.600 0.006 0.000 1.030 112 S CA 1.597 59.796 58.200 -0.002 0.000 1.002 112 S CB -0.197 63.000 63.200 -0.005 0.000 0.829 112 S HN 0.540 nan 8.310 nan 0.000 0.467 113 K N 0.720 121.126 120.400 0.010 0.000 2.057 113 K HA 0.067 4.383 4.320 -0.006 0.000 0.206 113 K C 2.480 179.091 176.600 0.018 0.000 1.050 113 K CA 1.105 57.400 56.287 0.014 0.000 0.935 113 K CB -0.380 32.130 32.500 0.016 0.000 0.715 113 K HN 0.410 nan 8.250 nan 0.000 0.439 114 A N 1.214 124.046 122.820 0.020 0.000 1.877 114 A HA -0.124 4.192 4.320 -0.006 0.000 0.216 114 A C 2.412 180.013 177.584 0.027 0.000 1.186 114 A CA 1.460 53.514 52.037 0.029 0.000 0.620 114 A CB -0.769 18.248 19.000 0.028 0.000 0.822 114 A HN 0.060 nan 8.150 nan 0.000 0.443 115 V N 0.601 120.526 119.914 0.017 0.000 2.332 115 V HA -0.271 3.846 4.120 -0.006 0.000 0.248 115 V C 2.131 178.234 176.094 0.014 0.000 1.055 115 V CA 2.475 64.784 62.300 0.014 0.000 1.038 115 V CB -0.970 30.857 31.823 0.008 0.000 0.651 115 V HN 0.507 nan 8.190 nan 0.000 0.450 116 D N 0.107 120.514 120.400 0.012 0.000 2.178 116 D HA -0.050 4.586 4.640 -0.006 0.000 0.202 116 D C 2.137 178.447 176.300 0.017 0.000 0.974 116 D CA 1.372 55.379 54.000 0.011 0.000 0.841 116 D CB -0.243 40.563 40.800 0.009 0.000 0.953 116 D HN 0.439 nan 8.370 nan 0.000 0.478 117 A N 0.112 122.946 122.820 0.024 0.000 1.897 117 A HA -0.040 4.276 4.320 -0.006 0.000 0.215 117 A C 2.157 179.764 177.584 0.039 0.000 1.181 117 A CA 0.638 52.694 52.037 0.033 0.000 0.620 117 A CB -0.669 18.355 19.000 0.041 0.000 0.821 117 A HN 0.199 nan 8.150 nan 0.000 0.443 118 L N -0.669 120.576 121.223 0.038 0.000 2.191 118 L HA -0.167 4.169 4.340 -0.006 0.000 0.212 118 L C 2.383 179.264 176.870 0.018 0.000 1.103 118 L CA 1.283 56.141 54.840 0.030 0.000 0.769 118 L CB -0.367 41.702 42.059 0.017 0.000 0.908 118 L HN 0.363 nan 8.230 nan 0.000 0.438 119 K N -0.210 120.199 120.400 0.015 0.000 2.360 119 K HA -0.132 4.185 4.320 -0.006 0.000 0.201 119 K C 1.893 178.499 176.600 0.009 0.000 1.046 119 K CA 1.551 57.843 56.287 0.008 0.000 0.940 119 K CB 0.028 32.532 32.500 0.006 0.000 0.748 119 K HN 0.394 nan 8.250 nan 0.000 0.465 120 S N -0.741 114.969 115.700 0.016 0.000 2.540 120 S HA 0.016 4.482 4.470 -0.006 0.000 0.222 120 S C 0.253 174.868 174.600 0.025 0.000 1.008 120 S CA -0.536 57.675 58.200 0.017 0.000 0.939 120 S CB 0.283 63.494 63.200 0.017 0.000 0.865 120 S HN 0.082 nan 8.310 nan 0.000 0.499 121 D N 2.733 123.153 120.400 0.034 0.000 2.356 121 D HA 0.092 4.728 4.640 -0.006 0.000 0.272 121 D C 0.573 176.892 176.300 0.032 0.000 1.337 121 D CA 0.266 54.296 54.000 0.050 0.000 0.970 121 D CB 0.654 41.491 40.800 0.062 0.000 1.092 121 D HN 0.361 nan 8.370 nan 0.000 0.516 122 K N 2.635 123.055 120.400 0.033 0.000 2.442 122 K HA -0.116 4.200 4.320 -0.006 0.000 0.198 122 K C 1.777 178.392 176.600 0.025 0.000 1.042 122 K CA 0.749 57.050 56.287 0.023 0.000 0.958 122 K CB 0.265 32.778 32.500 0.022 0.000 0.766 122 K HN 0.463 nan 8.250 nan 0.000 0.474 123 K N 0.706 121.127 120.400 0.036 0.000 2.334 123 K HA 0.051 4.368 4.320 -0.006 0.000 0.195 123 K C 0.785 177.395 176.600 0.017 0.000 1.045 123 K CA 0.078 56.387 56.287 0.036 0.000 1.004 123 K CB -0.241 32.295 32.500 0.060 0.000 0.837 123 K HN -0.023 nan 8.250 nan 0.000 0.510 124 V N 0.729 120.637 119.914 -0.009 0.000 2.788 124 V HA 0.082 4.199 4.120 -0.006 0.000 0.307 124 V C 0.539 176.628 176.094 -0.008 0.000 1.069 124 V CA -0.249 62.026 62.300 -0.042 0.000 1.173 124 V CB 0.719 32.495 31.823 -0.079 0.000 0.925 124 V HN 0.303 nan 8.190 nan 0.000 0.492 125 R N 1.632 122.135 120.500 0.005 0.000 2.513 125 R HA 0.325 4.662 4.340 -0.006 0.000 0.245 125 R C -0.166 176.170 176.300 0.060 0.000 0.908 125 R CA 0.266 56.386 56.100 0.034 0.000 1.023 125 R CB 1.116 31.449 30.300 0.054 0.000 1.338 125 R HN 0.843 nan 8.270 nan 0.000 0.575 126 T N 0.725 115.311 114.554 0.054 0.000 3.087 126 T HA 0.427 4.773 4.350 -0.006 0.000 0.351 126 T C -1.232 173.497 174.700 0.048 0.000 1.520 126 T CA -0.513 61.644 62.100 0.095 0.000 1.111 126 T CB 2.309 71.292 68.868 0.193 0.000 1.353 126 T HN -0.053 nan 8.240 nan 0.000 0.481 127 I N 2.745 123.350 120.570 0.059 0.000 2.509 127 I HA 0.565 4.732 4.170 -0.006 0.000 0.293 127 I C -0.742 175.419 176.117 0.073 0.000 1.020 127 I CA -0.988 60.337 61.300 0.042 0.000 1.088 127 I CB 1.858 39.875 38.000 0.028 0.000 1.267 127 I HN 0.456 nan 8.210 nan 0.000 0.430 128 I N 6.570 127.188 120.570 0.081 0.000 2.433 128 I HA 0.462 4.629 4.170 -0.006 0.000 0.292 128 I C -0.550 175.650 176.117 0.138 0.000 1.001 128 I CA -0.584 60.786 61.300 0.118 0.000 1.119 128 I CB 2.076 40.159 38.000 0.138 0.000 1.289 128 I HN 0.339 nan 8.210 nan 0.000 0.438 129 I N 6.598 127.265 120.570 0.162 0.000 2.378 129 I HA 0.485 4.651 4.170 -0.006 0.000 0.291 129 I C -0.306 175.954 176.117 0.238 0.000 0.992 129 I CA -0.537 60.858 61.300 0.158 0.000 1.154 129 I CB 1.540 39.638 38.000 0.163 0.000 1.315 129 I HN 0.658 nan 8.210 nan 0.000 0.448 130 R N 3.567 124.144 120.500 0.129 0.000 2.766 130 R HA 0.607 4.943 4.340 -0.006 0.000 0.270 130 R C -1.293 174.962 176.300 -0.074 0.000 1.035 130 R CA -0.815 55.367 56.100 0.137 0.000 0.911 130 R CB 1.141 31.542 30.300 0.169 0.000 1.243 130 R HN 0.391 nan 8.270 nan 0.000 0.460 131 S N -0.761 114.898 115.700 -0.068 0.000 2.525 131 S HA 0.298 4.765 4.470 -0.006 0.000 0.290 131 S C -0.359 174.174 174.600 -0.112 0.000 1.152 131 S CA -0.705 57.413 58.200 -0.137 0.000 1.072 131 S CB 0.989 64.116 63.200 -0.123 0.000 1.027 131 S HN 0.637 nan 8.310 nan 0.000 0.500 132 E N 2.492 122.620 120.200 -0.119 0.000 2.451 132 E HA 0.176 4.522 4.350 -0.006 0.000 0.194 132 E C -0.729 175.824 176.600 -0.078 0.000 1.027 132 E CA 0.005 56.336 56.400 -0.114 0.000 0.914 132 E CB 0.676 30.311 29.700 -0.107 0.000 1.054 132 E HN 0.331 nan 8.360 nan 0.000 0.461 133 V N 2.924 122.798 119.914 -0.068 0.000 2.378 133 V HA 0.231 4.347 4.120 -0.006 0.000 0.288 133 V C -2.327 173.753 176.094 -0.023 0.000 1.016 133 V CA -2.259 60.014 62.300 -0.045 0.000 0.840 133 V CB 1.405 33.195 31.823 -0.055 0.000 0.994 133 V HN -0.013 nan 8.190 nan 0.000 0.431 134 P HA 0.138 nan 4.420 nan 0.000 0.265 134 P C 1.092 178.401 177.300 0.014 0.000 1.187 134 P CA 1.317 64.419 63.100 0.004 0.000 0.766 134 P CB 0.563 32.265 31.700 0.003 0.000 0.820 135 G N 1.790 110.606 108.800 0.028 0.000 2.186 135 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.266 135 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.266 135 G C 0.080 175.007 174.900 0.045 0.000 0.982 135 G CA 0.082 45.203 45.100 0.035 0.000 0.670 135 G HN 0.516 nan 8.290 nan 0.000 0.533 136 I N -1.361 119.238 120.570 0.050 0.000 2.607 136 I HA 0.460 4.627 4.170 -0.006 0.000 0.290 136 I C 0.594 176.766 176.117 0.093 0.000 1.129 136 I CA -1.041 60.294 61.300 0.060 0.000 1.042 136 I CB 1.655 39.662 38.000 0.011 0.000 1.242 136 I HN -0.026 nan 8.210 nan 0.000 0.421 137 F N 5.507 125.451 119.950 -0.011 0.000 2.387 137 F HA 0.426 4.930 4.527 -0.039 0.000 0.278 137 F C 0.444 176.235 175.800 -0.015 0.000 1.010 137 F CA 0.133 58.128 58.000 -0.008 0.000 1.236 137 F CB 0.773 39.774 39.000 0.002 0.000 1.137 137 F HN 0.465 nan 8.300 nan 0.000 0.604 138 C N 0.896 120.249 119.300 0.089 0.000 3.158 138 C HA 0.599 5.056 4.460 -0.006 0.000 0.428 138 C C 0.615 175.662 174.990 0.096 0.000 0.985 138 C CA -0.438 58.570 59.018 -0.017 0.000 1.240 138 C CB 0.046 27.702 27.740 -0.140 0.000 1.615 138 C HN 0.697 nan 8.230 nan 0.000 0.570 139 A N 3.653 126.497 122.820 0.040 0.000 2.238 139 A HA 0.599 4.916 4.320 -0.006 0.000 0.208 139 A C 1.514 179.126 177.584 0.047 0.000 1.177 139 A CA 1.628 53.693 52.037 0.047 0.000 0.804 139 A CB -0.810 18.205 19.000 0.026 0.000 0.823 139 A HN 2.830 nan 8.150 nan 0.000 0.482 140 G N -1.505 107.322 108.800 0.045 0.000 2.512 140 G HA2 0.344 4.301 3.960 -0.006 0.000 0.210 140 G HA3 0.344 4.301 3.960 -0.006 0.000 0.210 140 G C 0.227 175.157 174.900 0.050 0.000 1.295 140 G CA -0.403 44.727 45.100 0.049 0.000 0.934 140 G HN 1.614 nan 8.290 nan 0.000 0.554 141 A N -0.192 122.672 122.820 0.073 0.000 2.483 141 A HA 0.507 4.824 4.320 -0.006 0.000 0.238 141 A C 0.413 178.049 177.584 0.088 0.000 1.070 141 A CA 1.186 53.295 52.037 0.120 0.000 0.770 141 A CB 0.279 19.385 19.000 0.176 0.000 1.008 141 A HN 1.370 nan 8.150 nan 0.000 0.497 142 D N 1.172 121.624 120.400 0.088 0.000 2.343 142 D HA 0.306 4.943 4.640 -0.006 0.000 0.255 142 D C 0.822 177.140 176.300 0.031 0.000 1.187 142 D CA -0.304 53.722 54.000 0.044 0.000 0.875 142 D CB 0.437 41.256 40.800 0.031 0.000 1.136 142 D HN 0.263 nan 8.370 nan 0.000 0.469 143 L N 3.947 125.186 121.223 0.026 0.000 2.093 143 L HA -0.058 4.279 4.340 -0.006 0.000 0.208 143 L C 2.225 179.097 176.870 0.004 0.000 1.085 143 L CA 1.297 56.148 54.840 0.019 0.000 0.755 143 L CB -0.615 41.457 42.059 0.021 0.000 0.904 143 L HN 0.367 nan 8.230 nan 0.000 0.435 144 K N 0.168 120.571 120.400 0.005 0.000 2.032 144 K HA -0.174 4.143 4.320 -0.006 0.000 0.209 144 K C 2.135 178.720 176.600 -0.025 0.000 1.048 144 K CA 1.533 57.819 56.287 -0.002 0.000 0.927 144 K CB -0.225 32.282 32.500 0.011 0.000 0.712 144 K HN 0.375 nan 8.250 nan 0.000 0.441 145 E N -0.181 119.993 120.200 -0.043 0.000 2.047 145 E HA -0.215 4.132 4.350 -0.006 0.000 0.191 145 E C 2.126 178.655 176.600 -0.118 0.000 0.987 145 E CA 0.876 57.217 56.400 -0.098 0.000 0.799 145 E CB -0.074 29.533 29.700 -0.156 0.000 0.752 145 E HN 0.084 nan 8.360 nan 0.000 0.449 146 R N 1.536 121.981 120.500 -0.092 0.000 2.094 146 R HA -0.148 4.189 4.340 -0.006 0.000 0.239 146 R C 1.993 178.268 176.300 -0.042 0.000 1.137 146 R CA 1.866 57.927 56.100 -0.065 0.000 0.943 146 R CB -0.862 29.436 30.300 -0.003 0.000 0.850 146 R HN 0.151 nan 8.270 nan 0.000 0.433 147 A N -0.157 122.647 122.820 -0.026 0.000 2.225 147 A HA -0.093 4.223 4.320 -0.006 0.000 0.215 147 A C 1.507 179.076 177.584 -0.025 0.000 1.164 147 A CA 1.409 53.435 52.037 -0.017 0.000 0.710 147 A CB -0.314 18.681 19.000 -0.009 0.000 0.780 147 A HN 0.402 nan 8.150 nan 0.000 0.473 148 K N -1.191 119.184 120.400 -0.041 0.000 2.358 148 K HA 0.309 4.625 4.320 -0.006 0.000 0.200 148 K C -0.152 176.418 176.600 -0.050 0.000 1.030 148 K CA -0.065 56.197 56.287 -0.043 0.000 1.097 148 K CB 0.362 32.832 32.500 -0.049 0.000 0.862 148 K HN 0.491 nan 8.250 nan 0.000 0.534 149 M N 1.164 120.730 119.600 -0.056 0.000 2.318 149 M HA 0.162 4.639 4.480 -0.006 0.000 0.347 149 M C 0.180 176.466 176.300 -0.023 0.000 1.175 149 M CA -0.621 54.648 55.300 -0.053 0.000 1.075 149 M CB 1.757 34.312 32.600 -0.076 0.000 1.614 149 M HN -0.069 nan 8.290 nan 0.000 0.456 150 S N 0.932 116.624 115.700 -0.014 0.000 2.632 150 S HA 0.307 4.774 4.470 -0.006 0.000 0.271 150 S C 0.891 175.496 174.600 0.007 0.000 1.260 150 S CA -0.755 57.444 58.200 -0.002 0.000 1.010 150 S CB 1.390 64.589 63.200 -0.001 0.000 0.965 150 S HN 0.716 nan 8.310 nan 0.000 0.534 151 S N 1.921 117.627 115.700 0.011 0.000 2.393 151 S HA -0.224 4.243 4.470 -0.006 0.000 0.234 151 S C 2.189 176.802 174.600 0.023 0.000 1.064 151 S CA 2.130 60.341 58.200 0.017 0.000 1.088 151 S CB -1.067 62.142 63.200 0.015 0.000 0.939 151 S HN 1.045 nan 8.310 nan 0.000 0.448 152 S N 0.992 116.704 115.700 0.020 0.000 2.507 152 S HA -0.040 4.427 4.470 -0.006 0.000 0.235 152 S C 1.327 175.947 174.600 0.033 0.000 0.988 152 S CA 0.890 59.105 58.200 0.024 0.000 0.944 152 S CB -0.295 62.915 63.200 0.018 0.000 0.762 152 S HN 0.646 nan 8.310 nan 0.000 0.526 153 E N 0.474 120.695 120.200 0.033 0.000 2.340 153 E HA 0.122 4.469 4.350 -0.006 0.000 0.198 153 E C 1.847 178.500 176.600 0.088 0.000 0.961 153 E CA 0.343 56.772 56.400 0.048 0.000 0.905 153 E CB -0.031 29.679 29.700 0.017 0.000 0.884 153 E HN 0.329 nan 8.360 nan 0.000 0.491 154 V N 1.479 121.439 119.914 0.076 0.000 2.233 154 V HA -0.260 3.857 4.120 -0.006 0.000 0.247 154 V C 2.424 178.601 176.094 0.138 0.000 1.050 154 V CA 2.303 64.672 62.300 0.115 0.000 1.010 154 V CB -1.185 30.684 31.823 0.077 0.000 0.637 154 V HN 0.422 nan 8.190 nan 0.000 0.444 155 G N 0.638 109.490 108.800 0.087 0.000 2.553 155 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.218 155 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.218 155 G C -0.178 174.764 174.900 0.069 0.000 1.195 155 G CA 1.425 46.564 45.100 0.066 0.000 0.779 155 G HN 0.519 nan 8.290 nan 0.000 0.577 156 P HA -0.089 nan 4.420 nan 0.000 0.218 156 P C 1.487 178.848 177.300 0.101 0.000 1.148 156 P CA 0.690 63.835 63.100 0.075 0.000 0.822 156 P CB -0.083 31.664 31.700 0.079 0.000 0.784 157 F N -0.086 119.869 119.950 0.008 0.000 2.128 157 F HA -0.125 4.423 4.527 0.035 0.000 0.295 157 F C 1.986 177.791 175.800 0.009 0.000 1.100 157 F CA 1.128 59.133 58.000 0.009 0.000 1.260 157 F CB -0.885 38.120 39.000 0.009 0.000 1.009 157 F HN -0.334 nan 8.300 nan 0.000 0.476 158 V N -0.333 119.581 119.914 -0.000 0.000 2.392 158 V HA -0.312 3.804 4.120 -0.006 0.000 0.249 158 V C 2.487 178.501 176.094 -0.133 0.000 1.059 158 V CA 2.139 64.387 62.300 -0.087 0.000 1.051 158 V CB -1.111 30.730 31.823 0.030 0.000 0.658 158 V HN 0.358 nan 8.190 nan 0.000 0.455 159 S N -0.567 115.085 115.700 -0.080 0.000 2.382 159 S HA -0.215 4.252 4.470 -0.006 0.000 0.228 159 S C 2.037 176.570 174.600 -0.112 0.000 1.027 159 S CA 1.639 59.798 58.200 -0.069 0.000 0.991 159 S CB -0.302 62.880 63.200 -0.030 0.000 0.823 159 S HN 0.501 nan 8.310 nan 0.000 0.469 160 K N 1.830 122.129 120.400 -0.168 0.000 2.097 160 K HA 0.067 4.384 4.320 -0.006 0.000 0.206 160 K C 1.665 178.122 176.600 -0.240 0.000 1.049 160 K CA 1.203 57.375 56.287 -0.193 0.000 0.933 160 K CB -0.546 31.818 32.500 -0.228 0.000 0.717 160 K HN 0.371 nan 8.250 nan 0.000 0.442 161 I N -0.157 120.207 120.570 -0.343 0.000 2.202 161 I HA -0.239 3.927 4.170 -0.006 0.000 0.242 161 I C 2.609 178.643 176.117 -0.138 0.000 1.091 161 I CA 1.184 62.325 61.300 -0.266 0.000 1.368 161 I CB -0.288 37.542 38.000 -0.284 0.000 1.058 161 I HN 0.209 nan 8.210 nan 0.000 0.410 162 R N 1.197 121.629 120.500 -0.113 0.000 2.091 162 R HA -0.198 4.139 4.340 -0.006 0.000 0.238 162 R C 2.360 178.628 176.300 -0.054 0.000 1.136 162 R CA 1.715 57.776 56.100 -0.065 0.000 0.959 162 R CB -0.232 30.038 30.300 -0.050 0.000 0.856 162 R HN 0.370 nan 8.270 nan 0.000 0.437 163 A N 0.016 122.798 122.820 -0.063 0.000 1.902 163 A HA -0.093 4.224 4.320 -0.006 0.000 0.217 163 A C 2.222 179.781 177.584 -0.041 0.000 1.181 163 A CA 1.564 53.573 52.037 -0.046 0.000 0.623 163 A CB -0.409 18.563 19.000 -0.046 0.000 0.818 163 A HN 0.231 nan 8.150 nan 0.000 0.443 164 V N 0.092 119.974 119.914 -0.054 0.000 2.453 164 V HA -0.198 3.918 4.120 -0.006 0.000 0.247 164 V C 2.370 178.448 176.094 -0.027 0.000 1.048 164 V CA 1.672 63.948 62.300 -0.040 0.000 1.049 164 V CB -0.633 31.160 31.823 -0.050 0.000 0.672 164 V HN 0.548 nan 8.190 nan 0.000 0.457 165 I N 0.781 121.332 120.570 -0.031 0.000 2.286 165 I HA -0.247 3.919 4.170 -0.006 0.000 0.248 165 I C 2.397 178.509 176.117 -0.008 0.000 1.115 165 I CA 1.890 63.182 61.300 -0.013 0.000 1.392 165 I CB -0.416 37.576 38.000 -0.012 0.000 1.065 165 I HN 0.404 nan 8.210 nan 0.000 0.418 166 N N 0.941 119.632 118.700 -0.016 0.000 2.188 166 N HA -0.196 4.540 4.740 -0.006 0.000 0.184 166 N C 1.425 176.930 175.510 -0.009 0.000 1.018 166 N CA 1.325 54.368 53.050 -0.012 0.000 0.858 166 N CB 0.001 38.479 38.487 -0.016 0.000 0.989 166 N HN 0.166 nan 8.380 nan 0.000 0.426 167 D N -0.057 120.336 120.400 -0.011 0.000 2.218 167 D HA -0.081 4.556 4.640 -0.006 0.000 0.204 167 D C 1.788 178.087 176.300 -0.002 0.000 0.976 167 D CA 0.672 54.668 54.000 -0.007 0.000 0.853 167 D CB -0.054 40.741 40.800 -0.008 0.000 0.939 167 D HN 0.445 nan 8.370 nan 0.000 0.481 168 I N 0.849 121.420 120.570 0.002 0.000 2.353 168 I HA -0.167 3.999 4.170 -0.006 0.000 0.248 168 I C 2.392 178.515 176.117 0.011 0.000 1.119 168 I CA 0.624 61.931 61.300 0.011 0.000 1.417 168 I CB -0.070 37.941 38.000 0.020 0.000 1.078 168 I HN -0.093 nan 8.210 nan 0.000 0.421 169 A N 0.715 123.539 122.820 0.007 0.000 1.972 169 A HA -0.162 4.155 4.320 -0.006 0.000 0.219 169 A C 1.785 179.368 177.584 -0.002 0.000 1.169 169 A CA 1.552 53.591 52.037 0.003 0.000 0.635 169 A CB -0.477 18.522 19.000 -0.001 0.000 0.810 169 A HN 0.416 nan 8.150 nan 0.000 0.446 170 N N -0.122 118.576 118.700 -0.004 0.000 2.322 170 N HA 0.155 4.892 4.740 -0.006 0.000 0.194 170 N C -0.159 175.347 175.510 -0.007 0.000 1.126 170 N CA 0.007 53.053 53.050 -0.007 0.000 0.845 170 N CB -0.067 38.416 38.487 -0.008 0.000 0.976 170 N HN 0.432 nan 8.380 nan 0.000 0.475 171 L N 1.726 122.947 121.223 -0.003 0.000 2.525 171 L HA 0.020 4.357 4.340 -0.006 0.000 0.278 171 L C -0.930 175.934 176.870 -0.010 0.000 1.218 171 L CA -0.991 53.847 54.840 -0.003 0.000 0.878 171 L CB 0.519 42.580 42.059 0.004 0.000 1.127 171 L HN -0.118 nan 8.230 nan 0.000 0.492 172 P HA -0.133 nan 4.420 nan 0.000 0.221 172 P C -0.091 177.193 177.300 -0.027 0.000 1.145 172 P CA 0.829 63.917 63.100 -0.020 0.000 0.795 172 P CB 0.037 31.728 31.700 -0.016 0.000 0.775 173 V N -7.357 112.544 119.914 -0.022 0.000 3.103 173 V HA 0.666 4.782 4.120 -0.006 0.000 0.318 173 V C -2.863 173.214 176.094 -0.029 0.000 1.114 173 V CA -3.329 58.955 62.300 -0.027 0.000 1.020 173 V CB 1.023 32.841 31.823 -0.008 0.000 1.085 173 V HN -0.350 nan 8.190 nan 0.000 0.446 174 P HA 0.247 nan 4.420 nan 0.000 0.266 174 P C -0.437 176.893 177.300 0.049 0.000 1.193 174 P CA 0.557 63.621 63.100 -0.060 0.000 0.770 174 P CB 0.262 31.845 31.700 -0.194 0.000 0.836 175 T N 0.426 115.016 114.554 0.061 0.000 2.881 175 T HA 0.753 5.099 4.350 -0.006 0.000 0.290 175 T C -0.543 174.224 174.700 0.113 0.000 1.000 175 T CA -0.723 61.428 62.100 0.084 0.000 0.978 175 T CB 0.583 69.484 68.868 0.055 0.000 0.997 175 T HN 0.111 nan 8.240 nan 0.000 0.443 176 I N 2.112 122.756 120.570 0.122 0.000 2.498 176 I HA 0.630 4.796 4.170 -0.006 0.000 0.290 176 I C 0.080 176.264 176.117 0.112 0.000 1.032 176 I CA -1.384 59.986 61.300 0.117 0.000 1.073 176 I CB 2.016 40.079 38.000 0.105 0.000 1.251 176 I HN 0.927 nan 8.210 nan 0.000 0.426 177 A N 4.944 127.819 122.820 0.092 0.000 2.252 177 A HA 0.771 5.088 4.320 -0.006 0.000 0.309 177 A C 0.113 177.737 177.584 0.066 0.000 1.285 177 A CA -0.485 51.614 52.037 0.103 0.000 0.900 177 A CB 0.670 19.679 19.000 0.015 0.000 1.157 177 A HN 0.807 nan 8.150 nan 0.000 0.536 178 A N 4.047 126.970 122.820 0.173 0.000 2.650 178 A HA 0.547 4.864 4.320 -0.006 0.000 0.320 178 A C -0.090 177.577 177.584 0.138 0.000 1.466 178 A CA -0.283 51.848 52.037 0.158 0.000 1.099 178 A CB -0.638 18.521 19.000 0.265 0.000 1.136 178 A HN 0.741 nan 8.150 nan 0.000 0.532 179 I N 2.346 122.880 120.570 -0.061 0.000 2.278 179 I HA 0.127 4.294 4.170 -0.006 0.000 0.296 179 I C -0.121 176.003 176.117 0.011 0.000 1.121 179 I CA -0.046 61.164 61.300 -0.150 0.000 1.267 179 I CB 0.686 38.476 38.000 -0.350 0.000 1.447 179 I HN 0.508 nan 8.210 nan 0.000 0.509 180 D N 4.886 125.354 120.400 0.113 0.000 2.402 180 D HA 0.276 4.913 4.640 -0.006 0.000 0.216 180 D C 0.636 176.989 176.300 0.088 0.000 1.128 180 D CA 0.257 54.311 54.000 0.091 0.000 0.833 180 D CB 1.357 42.218 40.800 0.102 0.000 0.971 180 D HN 0.701 nan 8.370 nan 0.000 0.503 181 G N 0.041 108.908 108.800 0.112 0.000 2.619 181 G HA2 0.335 4.292 3.960 -0.006 0.000 0.305 181 G HA3 0.335 4.292 3.960 -0.006 0.000 0.305 181 G C -1.414 173.552 174.900 0.111 0.000 1.330 181 G CA -0.823 44.339 45.100 0.103 0.000 0.789 181 G HN 0.062 nan 8.290 nan 0.000 0.487 182 L N 0.936 122.216 121.223 0.094 0.000 2.601 182 L HA 0.462 4.798 4.340 -0.006 0.000 0.277 182 L C 0.591 177.550 176.870 0.148 0.000 1.219 182 L CA 0.759 55.651 54.840 0.086 0.000 0.915 182 L CB 0.380 42.477 42.059 0.063 0.000 1.160 182 L HN 1.032 nan 8.230 nan 0.000 0.494 183 A N 7.328 130.215 122.820 0.112 0.000 2.605 183 A HA 0.627 4.944 4.320 -0.006 0.000 0.293 183 A C -0.940 176.699 177.584 0.091 0.000 1.216 183 A CA -0.541 51.592 52.037 0.161 0.000 0.742 183 A CB 0.170 19.173 19.000 0.006 0.000 1.170 183 A HN 0.657 nan 8.150 nan 0.000 0.443 184 L N 1.668 122.950 121.223 0.099 0.000 2.330 184 L HA 0.733 5.069 4.340 -0.006 0.000 0.271 184 L C 1.507 178.416 176.870 0.065 0.000 1.013 184 L CA -0.029 54.849 54.840 0.063 0.000 0.816 184 L CB 1.669 43.758 42.059 0.051 0.000 1.287 184 L HN 0.995 nan 8.230 nan 0.000 0.435 185 G N 1.542 110.371 108.800 0.047 0.000 2.698 185 G HA2 -0.389 3.567 3.960 -0.006 0.000 0.337 185 G HA3 -0.389 3.567 3.960 -0.006 0.000 0.337 185 G C 0.993 175.922 174.900 0.050 0.000 1.286 185 G CA 0.650 45.776 45.100 0.043 0.000 1.000 185 G HN 1.015 nan 8.290 nan 0.000 0.547 186 G N 0.552 109.381 108.800 0.048 0.000 2.479 186 G HA2 0.172 4.129 3.960 -0.006 0.000 0.220 186 G HA3 0.172 4.129 3.960 -0.006 0.000 0.220 186 G C 1.722 176.671 174.900 0.081 0.000 1.115 186 G CA 1.862 46.989 45.100 0.045 0.000 0.757 186 G HN 1.554 nan 8.290 nan 0.000 0.560 187 G N 0.828 109.698 108.800 0.117 0.000 2.404 187 G HA2 -0.090 3.867 3.960 -0.006 0.000 0.214 187 G HA3 -0.090 3.867 3.960 -0.006 0.000 0.214 187 G C 1.669 176.732 174.900 0.272 0.000 1.189 187 G CA 0.907 46.151 45.100 0.240 0.000 0.789 187 G HN 0.384 nan 8.290 nan 0.000 0.533 188 L N 0.864 122.163 121.223 0.127 0.000 2.083 188 L HA 0.045 4.382 4.340 -0.006 0.000 0.209 188 L C 2.612 179.504 176.870 0.036 0.000 1.083 188 L CA 1.996 56.855 54.840 0.032 0.000 0.752 188 L CB -0.652 41.409 42.059 0.002 0.000 0.899 188 L HN 0.381 nan 8.230 nan 0.000 0.433 189 E N -0.461 119.769 120.200 0.050 0.000 2.110 189 E HA -0.263 4.084 4.350 -0.006 0.000 0.193 189 E C 2.268 178.898 176.600 0.051 0.000 0.988 189 E CA 1.475 57.896 56.400 0.034 0.000 0.804 189 E CB -0.352 29.363 29.700 0.024 0.000 0.745 189 E HN 0.589 nan 8.360 nan 0.000 0.458 190 L N 0.527 121.807 121.223 0.096 0.000 2.083 190 L HA -0.160 4.177 4.340 -0.006 0.000 0.209 190 L C 2.350 179.301 176.870 0.136 0.000 1.083 190 L CA 1.293 56.205 54.840 0.120 0.000 0.752 190 L CB -0.210 41.951 42.059 0.170 0.000 0.899 190 L HN 0.109 nan 8.230 nan 0.000 0.433 191 A N -0.002 122.896 122.820 0.131 0.000 1.898 191 A HA -0.161 4.156 4.320 -0.006 0.000 0.216 191 A C 2.133 179.719 177.584 0.004 0.000 1.181 191 A CA 1.398 53.450 52.037 0.025 0.000 0.620 191 A CB -0.769 18.122 19.000 -0.181 0.000 0.819 191 A HN 0.493 nan 8.150 nan 0.000 0.442 192 L N -0.738 120.485 121.223 0.001 0.000 2.265 192 L HA -0.188 4.149 4.340 -0.006 0.000 0.215 192 L C 2.840 179.713 176.870 0.005 0.000 1.117 192 L CA 0.823 55.659 54.840 -0.006 0.000 0.782 192 L CB -0.316 41.738 42.059 -0.009 0.000 0.914 192 L HN 0.455 nan 8.230 nan 0.000 0.441 193 A N -1.521 121.312 122.820 0.020 0.000 2.119 193 A HA -0.031 4.285 4.320 -0.006 0.000 0.216 193 A C 1.202 178.801 177.584 0.025 0.000 1.152 193 A CA 0.110 52.159 52.037 0.020 0.000 0.708 193 A CB -0.546 18.469 19.000 0.025 0.000 0.805 193 A HN 0.415 nan 8.150 nan 0.000 0.460 194 C N 0.502 119.824 119.300 0.036 0.000 2.520 194 C HA 0.225 4.682 4.460 -0.006 0.000 0.376 194 C C 1.395 176.402 174.990 0.030 0.000 1.268 194 C CA -0.512 58.532 59.018 0.043 0.000 2.414 194 C CB 0.426 28.205 27.740 0.065 0.000 2.521 194 C HN 0.598 nan 8.230 nan 0.000 0.618 195 D N 0.631 121.050 120.400 0.032 0.000 2.144 195 D HA 0.015 4.651 4.640 -0.006 0.000 0.199 195 D C 0.305 176.627 176.300 0.038 0.000 0.984 195 D CA 1.575 55.588 54.000 0.021 0.000 0.834 195 D CB 0.129 40.932 40.800 0.005 0.000 0.955 195 D HN 0.515 nan 8.370 nan 0.000 0.465 196 I N -0.302 120.309 120.570 0.068 0.000 2.686 196 I HA 0.337 4.504 4.170 -0.006 0.000 0.295 196 I C -0.342 175.816 176.117 0.070 0.000 1.114 196 I CA -0.807 60.545 61.300 0.087 0.000 1.038 196 I CB 2.632 40.730 38.000 0.163 0.000 1.238 196 I HN -0.444 nan 8.210 nan 0.000 0.420 197 R N 4.127 124.656 120.500 0.049 0.000 2.393 197 R HA 0.672 5.009 4.340 -0.006 0.000 0.315 197 R C -1.132 175.192 176.300 0.039 0.000 0.952 197 R CA -0.747 55.359 56.100 0.010 0.000 0.842 197 R CB 2.307 32.582 30.300 -0.043 0.000 1.163 197 R HN 0.511 nan 8.270 nan 0.000 0.450 198 V N -0.256 119.677 119.914 0.031 0.000 2.495 198 V HA 0.992 5.108 4.120 -0.006 0.000 0.298 198 V C -0.416 175.678 176.094 -0.000 0.000 1.031 198 V CA -0.771 61.562 62.300 0.055 0.000 0.871 198 V CB 1.611 33.462 31.823 0.048 0.000 0.988 198 V HN 0.852 nan 8.190 nan 0.000 0.432 199 A N 3.441 126.264 122.820 0.004 0.000 2.572 199 A HA 0.995 5.312 4.320 -0.006 0.000 0.295 199 A C -0.033 177.554 177.584 0.004 0.000 1.072 199 A CA -0.400 51.625 52.037 -0.019 0.000 0.691 199 A CB 1.605 20.571 19.000 -0.057 0.000 1.291 199 A HN 2.252 nan 8.150 nan 0.000 0.404 200 A N 0.537 123.362 122.820 0.007 0.000 2.407 200 A HA 0.523 4.840 4.320 -0.006 0.000 0.248 200 A C 1.205 178.793 177.584 0.007 0.000 1.082 200 A CA 0.409 52.455 52.037 0.014 0.000 0.785 200 A CB -0.079 18.935 19.000 0.022 0.000 1.020 200 A HN 1.252 nan 8.150 nan 0.000 0.489 201 S N 0.640 116.345 115.700 0.009 0.000 2.419 201 S HA -0.155 4.311 4.470 -0.006 0.000 0.233 201 S C 2.056 176.659 174.600 0.004 0.000 1.016 201 S CA 1.764 59.967 58.200 0.005 0.000 0.974 201 S CB -0.230 62.974 63.200 0.007 0.000 0.786 201 S HN 1.058 nan 8.310 nan 0.000 0.492 202 S N 1.301 117.006 115.700 0.008 0.000 2.486 202 S HA 0.433 4.900 4.470 -0.006 0.000 0.220 202 S C 0.879 175.485 174.600 0.010 0.000 1.011 202 S CA 0.128 58.334 58.200 0.009 0.000 0.921 202 S CB -0.292 62.916 63.200 0.013 0.000 0.785 202 S HN 0.458 nan 8.310 nan 0.000 0.517 203 A N 2.059 124.884 122.820 0.009 0.000 2.520 203 A HA 0.358 4.675 4.320 -0.006 0.000 0.235 203 A C 0.204 177.788 177.584 0.001 0.000 1.065 203 A CA 0.100 52.142 52.037 0.008 0.000 0.764 203 A CB 0.085 19.084 19.000 -0.001 0.000 1.002 203 A HN 0.541 nan 8.150 nan 0.000 0.502 204 K N 1.211 121.615 120.400 0.007 0.000 2.259 204 K HA 0.713 5.030 4.320 -0.006 0.000 0.252 204 K C -0.546 176.054 176.600 -0.000 0.000 0.936 204 K CA -0.318 55.972 56.287 0.004 0.000 0.810 204 K CB 1.934 34.442 32.500 0.012 0.000 1.143 204 K HN 0.891 nan 8.250 nan 0.000 0.427 205 M N -1.115 118.480 119.600 -0.009 0.000 2.534 205 M HA 0.754 5.231 4.480 -0.006 0.000 0.280 205 M C -0.870 175.425 176.300 -0.009 0.000 1.217 205 M CA -0.744 54.547 55.300 -0.014 0.000 0.893 205 M CB 2.454 35.023 32.600 -0.050 0.000 1.730 205 M HN 0.712 nan 8.290 nan 0.000 0.483 206 G N 1.310 110.109 108.800 -0.002 0.000 2.322 206 G HA2 0.512 4.469 3.960 -0.006 0.000 0.295 206 G HA3 0.512 4.469 3.960 -0.006 0.000 0.295 206 G C -2.517 172.388 174.900 0.008 0.000 1.369 206 G CA -1.112 43.987 45.100 -0.001 0.000 0.821 206 G HN 0.818 nan 8.290 nan 0.000 0.536 207 L N 1.318 122.544 121.223 0.006 0.000 2.377 207 L HA 0.439 4.775 4.340 -0.006 0.000 0.270 207 L C 0.880 177.763 176.870 0.021 0.000 0.991 207 L CA -0.959 53.889 54.840 0.013 0.000 0.851 207 L CB 1.870 43.930 42.059 0.002 0.000 1.218 207 L HN 0.630 nan 8.230 nan 0.000 0.420 208 V N -1.506 118.425 119.914 0.028 0.000 3.271 208 V HA 0.200 4.317 4.120 -0.006 0.000 0.327 208 V C 1.337 177.454 176.094 0.038 0.000 1.389 208 V CA -0.046 62.274 62.300 0.033 0.000 1.156 208 V CB 0.170 32.012 31.823 0.030 0.000 1.103 208 V HN 0.648 nan 8.190 nan 0.000 0.453 209 E N 2.471 122.694 120.200 0.039 0.000 2.114 209 E HA -0.210 4.136 4.350 -0.006 0.000 0.199 209 E C 2.367 178.994 176.600 0.047 0.000 1.008 209 E CA 2.505 58.930 56.400 0.042 0.000 0.810 209 E CB -0.684 29.041 29.700 0.041 0.000 0.739 209 E HN 0.903 nan 8.360 nan 0.000 0.456 210 T N -1.332 113.257 114.554 0.058 0.000 2.977 210 T HA -0.108 4.239 4.350 -0.006 0.000 0.271 210 T C 1.567 176.295 174.700 0.047 0.000 1.105 210 T CA 0.973 63.111 62.100 0.063 0.000 1.116 210 T CB -0.076 68.850 68.868 0.097 0.000 0.878 210 T HN 0.046 nan 8.240 nan 0.000 0.509 211 K N 0.410 120.836 120.400 0.042 0.000 2.366 211 K HA 0.249 4.566 4.320 -0.006 0.000 0.198 211 K C 1.478 178.095 176.600 0.028 0.000 1.044 211 K CA 0.502 56.809 56.287 0.033 0.000 0.973 211 K CB -0.063 32.456 32.500 0.031 0.000 0.767 211 K HN 0.405 nan 8.250 nan 0.000 0.475 212 L N -0.073 121.169 121.223 0.031 0.000 2.667 212 L HA 0.234 4.571 4.340 -0.006 0.000 0.232 212 L C 0.462 177.349 176.870 0.028 0.000 1.138 212 L CA -0.133 54.724 54.840 0.028 0.000 0.921 212 L CB 0.242 42.319 42.059 0.031 0.000 1.180 212 L HN 0.078 nan 8.230 nan 0.000 0.487 213 A N 0.903 123.740 122.820 0.029 0.000 2.905 213 A HA -0.220 4.097 4.320 -0.006 0.000 0.260 213 A C 0.396 177.999 177.584 0.031 0.000 1.398 213 A CA 1.456 53.509 52.037 0.026 0.000 0.840 213 A CB -2.439 16.573 19.000 0.020 0.000 1.059 213 A HN 0.579 nan 8.150 nan 0.000 0.647 214 I N -3.360 117.233 120.570 0.037 0.000 3.516 214 I HA 0.954 5.121 4.170 -0.006 0.000 0.302 214 I C 0.110 176.255 176.117 0.046 0.000 1.143 214 I CA -1.289 60.035 61.300 0.040 0.000 1.003 214 I CB 1.907 39.931 38.000 0.040 0.000 1.347 214 I HN 0.586 nan 8.210 nan 0.000 0.486 215 I N -2.181 118.415 120.570 0.045 0.000 3.042 215 I HA 0.701 4.868 4.170 -0.006 0.000 0.310 215 I C -2.828 173.311 176.117 0.035 0.000 1.117 215 I CA -2.579 58.749 61.300 0.047 0.000 1.003 215 I CB 1.867 39.897 38.000 0.050 0.000 1.228 215 I HN 0.265 nan 8.210 nan 0.000 0.443 216 P HA 0.144 nan 4.420 nan 0.000 0.263 216 P C 0.358 177.667 177.300 0.015 0.000 1.195 216 P CA 0.225 63.337 63.100 0.019 0.000 0.762 216 P CB 0.634 32.339 31.700 0.008 0.000 0.799 217 G N 2.336 111.144 108.800 0.014 0.000 3.324 217 G HA2 0.225 4.182 3.960 -0.006 0.000 0.251 217 G HA3 0.225 4.182 3.960 -0.006 0.000 0.251 217 G C 0.948 175.841 174.900 -0.011 0.000 1.072 217 G CA -0.027 45.076 45.100 0.005 0.000 0.787 217 G HN 0.607 nan 8.290 nan 0.000 0.537 218 G N -0.485 108.310 108.800 -0.009 0.000 3.502 218 G HA2 0.427 4.384 3.960 -0.006 0.000 0.267 218 G HA3 0.427 4.384 3.960 -0.006 0.000 0.267 218 G C 1.057 175.949 174.900 -0.013 0.000 1.090 218 G CA 0.164 45.252 45.100 -0.018 0.000 0.795 218 G HN 1.200 nan 8.290 nan 0.000 0.535 219 G N -1.013 107.781 108.800 -0.011 0.000 2.159 219 G HA2 -0.148 3.808 3.960 -0.006 0.000 0.227 219 G HA3 -0.148 3.808 3.960 -0.006 0.000 0.227 219 G C 1.288 176.182 174.900 -0.011 0.000 0.986 219 G CA 0.378 45.472 45.100 -0.011 0.000 0.651 219 G HN 0.945 nan 8.290 nan 0.000 0.523 220 G N 0.555 109.350 108.800 -0.009 0.000 2.422 220 G HA2 0.048 4.004 3.960 -0.006 0.000 0.218 220 G HA3 0.048 4.004 3.960 -0.006 0.000 0.218 220 G C 1.917 176.803 174.900 -0.024 0.000 1.140 220 G CA 2.392 47.484 45.100 -0.014 0.000 0.775 220 G HN 1.481 nan 8.290 nan 0.000 0.545 221 T N -1.916 112.626 114.554 -0.020 0.000 2.929 221 T HA -0.060 4.287 4.350 -0.006 0.000 0.271 221 T C 2.117 176.799 174.700 -0.030 0.000 1.085 221 T CA 1.504 63.587 62.100 -0.028 0.000 1.125 221 T CB -0.028 68.832 68.868 -0.013 0.000 0.874 221 T HN 0.232 nan 8.240 nan 0.000 0.494 222 Q N 0.735 120.521 119.800 -0.023 0.000 2.387 222 Q HA 0.281 4.618 4.340 -0.006 0.000 0.208 222 Q C 2.603 178.588 176.000 -0.024 0.000 0.935 222 Q CA 0.640 56.430 55.803 -0.022 0.000 0.891 222 Q CB -0.146 28.582 28.738 -0.016 0.000 1.007 222 Q HN 0.545 nan 8.270 nan 0.000 0.548 223 R N 0.321 120.808 120.500 -0.022 0.000 2.148 223 R HA 0.004 4.341 4.340 -0.006 0.000 0.223 223 R C 2.182 178.465 176.300 -0.029 0.000 1.088 223 R CA 0.425 56.512 56.100 -0.022 0.000 0.985 223 R CB -0.156 30.135 30.300 -0.016 0.000 0.880 223 R HN 0.074 nan 8.270 nan 0.000 0.451 224 L N 1.742 122.944 121.223 -0.035 0.000 2.005 224 L HA -0.008 4.329 4.340 -0.006 0.000 0.207 224 L C -1.030 175.810 176.870 -0.050 0.000 1.072 224 L CA 1.777 56.591 54.840 -0.044 0.000 0.744 224 L CB -0.941 41.087 42.059 -0.052 0.000 0.895 224 L HN -0.041 nan 8.230 nan 0.000 0.433 225 P HA -0.157 nan 4.420 nan 0.000 0.215 225 P C 1.436 178.710 177.300 -0.042 0.000 1.153 225 P CA 1.653 64.719 63.100 -0.056 0.000 0.853 225 P CB -0.075 31.591 31.700 -0.058 0.000 0.788 226 R N -0.774 119.705 120.500 -0.035 0.000 2.115 226 R HA 0.018 4.354 4.340 -0.006 0.000 0.230 226 R C 2.198 178.481 176.300 -0.029 0.000 1.111 226 R CA 1.350 57.433 56.100 -0.029 0.000 0.976 226 R CB -0.716 29.570 30.300 -0.024 0.000 0.870 226 R HN 0.168 nan 8.270 nan 0.000 0.445 227 A N 1.078 123.879 122.820 -0.032 0.000 1.903 227 A HA -0.010 4.307 4.320 -0.006 0.000 0.213 227 A C 1.903 179.466 177.584 -0.035 0.000 1.185 227 A CA 0.943 52.961 52.037 -0.032 0.000 0.628 227 A CB -0.072 18.908 19.000 -0.032 0.000 0.830 227 A HN 0.411 nan 8.150 nan 0.000 0.446 228 I N -5.252 115.294 120.570 -0.039 0.000 4.240 228 I HA 0.577 4.744 4.170 -0.006 0.000 0.331 228 I C 0.638 176.732 176.117 -0.039 0.000 1.381 228 I CA 0.092 61.368 61.300 -0.039 0.000 1.136 228 I CB 0.324 38.298 38.000 -0.042 0.000 1.137 228 I HN 0.413 nan 8.210 nan 0.000 0.411 229 G N 1.838 110.614 108.800 -0.040 0.000 2.650 229 G HA2 -0.215 3.742 3.960 -0.006 0.000 0.686 229 G HA3 -0.215 3.742 3.960 -0.006 0.000 0.686 229 G C -0.127 174.743 174.900 -0.050 0.000 1.205 229 G CA -0.006 45.071 45.100 -0.039 0.000 0.781 229 G HN 0.247 nan 8.290 nan 0.000 0.648 230 M N 1.004 120.576 119.600 -0.047 0.000 2.067 230 M HA -0.048 4.429 4.480 -0.006 0.000 0.260 230 M C 2.763 179.017 176.300 -0.077 0.000 1.069 230 M CA 2.997 58.261 55.300 -0.060 0.000 1.117 230 M CB -0.391 32.185 32.600 -0.041 0.000 1.334 230 M HN 0.900 nan 8.290 nan 0.000 0.407 231 S N 0.438 116.107 115.700 -0.052 0.000 2.353 231 S HA -0.159 4.308 4.470 -0.006 0.000 0.222 231 S C 1.776 176.336 174.600 -0.068 0.000 1.035 231 S CA 1.583 59.754 58.200 -0.047 0.000 1.025 231 S CB -0.494 62.693 63.200 -0.021 0.000 0.902 231 S HN 0.539 nan 8.310 nan 0.000 0.440 232 L N 0.857 122.044 121.223 -0.060 0.000 2.046 232 L HA -0.082 4.254 4.340 -0.006 0.000 0.208 232 L C 2.890 179.705 176.870 -0.093 0.000 1.077 232 L CA 1.263 56.067 54.840 -0.061 0.000 0.747 232 L CB -0.678 41.353 42.059 -0.047 0.000 0.896 232 L HN 0.400 nan 8.230 nan 0.000 0.432 233 A N 0.008 122.763 122.820 -0.109 0.000 1.933 233 A HA -0.211 4.106 4.320 -0.006 0.000 0.218 233 A C 2.322 179.763 177.584 -0.238 0.000 1.175 233 A CA 1.617 53.572 52.037 -0.137 0.000 0.628 233 A CB -0.309 18.620 19.000 -0.118 0.000 0.814 233 A HN 0.313 nan 8.150 nan 0.000 0.444 234 K N -0.637 119.570 120.400 -0.322 0.000 2.026 234 K HA -0.165 4.152 4.320 -0.006 0.000 0.208 234 K C 2.150 178.381 176.600 -0.614 0.000 1.048 234 K CA 1.510 57.383 56.287 -0.690 0.000 0.929 234 K CB -0.163 31.977 32.500 -0.601 0.000 0.713 234 K HN 0.663 nan 8.250 nan 0.000 0.439 235 E N 1.063 121.126 120.200 -0.229 0.000 2.085 235 E HA -0.190 4.156 4.350 -0.006 0.000 0.194 235 E C 2.004 178.584 176.600 -0.033 0.000 0.994 235 E CA 0.957 57.330 56.400 -0.044 0.000 0.801 235 E CB 0.040 29.737 29.700 -0.004 0.000 0.743 235 E HN 0.206 nan 8.360 nan 0.000 0.453 236 L N 0.384 121.562 121.223 -0.076 0.000 2.017 236 L HA -0.183 4.153 4.340 -0.006 0.000 0.208 236 L C 2.550 179.399 176.870 -0.035 0.000 1.073 236 L CA 0.971 55.785 54.840 -0.044 0.000 0.745 236 L CB -0.378 41.649 42.059 -0.053 0.000 0.894 236 L HN 0.241 nan 8.230 nan 0.000 0.432 237 I N -1.019 119.489 120.570 -0.102 0.000 2.353 237 I HA -0.267 3.899 4.170 -0.006 0.000 0.248 237 I C 2.371 178.543 176.117 0.091 0.000 1.119 237 I CA 1.416 62.681 61.300 -0.058 0.000 1.417 237 I CB -0.208 37.705 38.000 -0.146 0.000 1.078 237 I HN 0.122 nan 8.210 nan 0.000 0.421 238 F N 0.531 120.482 119.950 0.003 0.000 2.186 238 F HA -0.191 4.334 4.527 -0.003 0.000 0.299 238 F C 2.762 178.565 175.800 0.003 0.000 1.090 238 F CA 0.965 58.967 58.000 0.003 0.000 1.307 238 F CB -0.196 38.806 39.000 0.002 0.000 1.019 238 F HN 0.156 nan 8.300 nan 0.000 0.489 239 S N 0.273 116.091 115.700 0.196 0.000 2.558 239 S HA 0.304 4.771 4.470 -0.006 0.000 0.217 239 S C 1.299 175.944 174.600 0.074 0.000 0.975 239 S CA 0.224 58.490 58.200 0.110 0.000 0.912 239 S CB 0.095 63.344 63.200 0.080 0.000 0.776 239 S HN 0.366 nan 8.310 nan 0.000 0.526 240 A N 1.079 123.943 122.820 0.073 0.000 2.748 240 A HA -0.259 4.057 4.320 -0.006 0.000 0.297 240 A C 0.555 178.159 177.584 0.034 0.000 1.508 240 A CA 1.169 53.235 52.037 0.049 0.000 0.799 240 A CB -2.409 16.622 19.000 0.051 0.000 1.011 240 A HN 0.808 nan 8.150 nan 0.000 0.500 241 R N -0.338 120.179 120.500 0.028 0.000 2.539 241 R HA 0.492 4.829 4.340 -0.006 0.000 0.275 241 R C -0.342 175.965 176.300 0.012 0.000 1.077 241 R CA 0.002 56.114 56.100 0.019 0.000 1.097 241 R CB 0.645 30.956 30.300 0.017 0.000 1.018 241 R HN 0.315 nan 8.270 nan 0.000 0.483 242 V N 6.019 125.939 119.914 0.011 0.000 2.435 242 V HA 0.358 4.475 4.120 -0.006 0.000 0.290 242 V C 0.031 176.127 176.094 0.003 0.000 1.030 242 V CA -0.652 61.652 62.300 0.007 0.000 0.881 242 V CB 1.469 33.299 31.823 0.011 0.000 0.983 242 V HN 0.641 nan 8.190 nan 0.000 0.445 243 L N 3.862 125.083 121.223 -0.003 0.000 2.322 243 L HA 0.659 4.995 4.340 -0.006 0.000 0.269 243 L C -0.344 176.521 176.870 -0.008 0.000 1.012 243 L CA -0.859 53.976 54.840 -0.007 0.000 0.815 243 L CB 2.037 44.088 42.059 -0.014 0.000 1.295 243 L HN 0.765 nan 8.230 nan 0.000 0.438 244 D N -0.084 120.312 120.400 -0.008 0.000 2.385 244 D HA 0.289 4.925 4.640 -0.006 0.000 0.254 244 D C 1.130 177.422 176.300 -0.013 0.000 1.053 244 D CA -0.381 53.615 54.000 -0.007 0.000 0.992 244 D CB 1.207 42.005 40.800 -0.002 0.000 1.145 244 D HN 0.536 nan 8.370 nan 0.000 0.523 245 G N 0.021 108.813 108.800 -0.012 0.000 2.513 245 G HA2 -0.373 3.584 3.960 -0.006 0.000 0.219 245 G HA3 -0.373 3.584 3.960 -0.006 0.000 0.219 245 G C 1.198 176.089 174.900 -0.013 0.000 1.160 245 G CA 1.033 46.123 45.100 -0.015 0.000 0.767 245 G HN 0.551 nan 8.290 nan 0.000 0.571 246 K N 0.423 120.818 120.400 -0.008 0.000 2.063 246 K HA -0.093 4.224 4.320 -0.006 0.000 0.208 246 K C 2.450 179.043 176.600 -0.013 0.000 1.048 246 K CA 1.529 57.811 56.287 -0.008 0.000 0.928 246 K CB -0.189 32.308 32.500 -0.004 0.000 0.713 246 K HN 0.432 nan 8.250 nan 0.000 0.442 247 E N 0.611 120.804 120.200 -0.013 0.000 2.152 247 E HA -0.110 4.236 4.350 -0.006 0.000 0.192 247 E C 2.042 178.629 176.600 -0.021 0.000 0.983 247 E CA 0.772 57.163 56.400 -0.015 0.000 0.818 247 E CB -0.063 29.630 29.700 -0.012 0.000 0.758 247 E HN 0.332 nan 8.360 nan 0.000 0.467 248 A N 1.628 124.434 122.820 -0.025 0.000 1.933 248 A HA -0.213 4.104 4.320 -0.006 0.000 0.218 248 A C 2.090 179.653 177.584 -0.036 0.000 1.175 248 A CA 1.637 53.655 52.037 -0.033 0.000 0.628 248 A CB -0.228 18.749 19.000 -0.039 0.000 0.814 248 A HN -0.006 nan 8.150 nan 0.000 0.444 249 K N 0.238 120.619 120.400 -0.032 0.000 2.031 249 K HA 0.125 4.441 4.320 -0.006 0.000 0.205 249 K C 1.981 178.559 176.600 -0.037 0.000 1.049 249 K CA 1.534 57.798 56.287 -0.038 0.000 0.939 249 K CB -0.626 31.856 32.500 -0.031 0.000 0.717 249 K HN 0.269 nan 8.250 nan 0.000 0.438 250 A N 0.330 123.133 122.820 -0.028 0.000 1.978 250 A HA -0.104 4.212 4.320 -0.006 0.000 0.220 250 A C 2.034 179.601 177.584 -0.027 0.000 1.170 250 A CA 1.951 53.973 52.037 -0.025 0.000 0.636 250 A CB -0.759 18.230 19.000 -0.018 0.000 0.810 250 A HN 0.279 nan 8.150 nan 0.000 0.448 251 V N -4.327 115.569 119.914 -0.029 0.000 3.608 251 V HA 0.528 4.645 4.120 -0.006 0.000 0.269 251 V C 1.443 177.515 176.094 -0.036 0.000 1.245 251 V CA 0.809 63.091 62.300 -0.030 0.000 1.138 251 V CB -0.666 31.139 31.823 -0.030 0.000 0.841 251 V HN 1.445 nan 8.190 nan 0.000 0.451 252 G N 0.615 109.391 108.800 -0.041 0.000 2.175 252 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.244 252 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.244 252 G C 0.494 175.365 174.900 -0.048 0.000 0.982 252 G CA 0.422 45.495 45.100 -0.047 0.000 0.641 252 G HN 0.595 nan 8.290 nan 0.000 0.527 253 L N 1.219 122.415 121.223 -0.045 0.000 2.079 253 L HA 0.293 4.629 4.340 -0.006 0.000 0.210 253 L C 1.475 178.314 176.870 -0.050 0.000 1.081 253 L CA 2.388 57.200 54.840 -0.047 0.000 0.752 253 L CB -0.202 41.829 42.059 -0.047 0.000 0.896 253 L HN 0.762 nan 8.230 nan 0.000 0.433 254 I N -5.491 115.047 120.570 -0.053 0.000 2.689 254 I HA 0.367 4.534 4.170 -0.006 0.000 0.299 254 I C 0.685 176.758 176.117 -0.075 0.000 1.059 254 I CA -0.509 60.761 61.300 -0.051 0.000 1.055 254 I CB 1.864 39.839 38.000 -0.043 0.000 1.243 254 I HN -0.283 nan 8.210 nan 0.000 0.425 255 S N 1.547 117.193 115.700 -0.089 0.000 2.501 255 S HA 0.202 4.669 4.470 -0.006 0.000 0.220 255 S C 0.087 174.364 174.600 -0.539 0.000 0.997 255 S CA 0.352 58.394 58.200 -0.264 0.000 0.919 255 S CB -0.315 62.742 63.200 -0.239 0.000 0.778 255 S HN 0.613 nan 8.310 nan 0.000 0.523 256 H N -0.648 118.414 119.070 -0.014 0.000 2.954 256 H HA 0.518 5.069 4.556 -0.008 0.000 0.361 256 H C -1.384 173.933 175.328 -0.019 0.000 1.122 256 H CA -0.401 55.638 56.048 -0.015 0.000 1.217 256 H CB 1.692 31.445 29.762 -0.016 0.000 1.776 256 H HN 0.005 nan 8.280 nan 0.000 0.533 257 V N 4.678 124.648 119.914 0.093 0.000 2.656 257 V HA 0.513 4.629 4.120 -0.006 0.000 0.307 257 V C -1.508 174.612 176.094 0.044 0.000 1.051 257 V CA -0.553 61.775 62.300 0.047 0.000 0.893 257 V CB 1.681 33.513 31.823 0.016 0.000 0.999 257 V HN 0.461 nan 8.190 nan 0.000 0.426 258 L N 4.114 125.355 121.223 0.031 0.000 2.309 258 L HA 0.732 5.068 4.340 -0.006 0.000 0.261 258 L C -0.396 176.484 176.870 0.017 0.000 1.021 258 L CA -0.827 54.026 54.840 0.022 0.000 0.823 258 L CB 1.361 43.429 42.059 0.016 0.000 1.366 258 L HN 0.469 nan 8.230 nan 0.000 0.423 259 E N 0.484 120.692 120.200 0.014 0.000 2.283 259 E HA 0.307 4.654 4.350 -0.006 0.000 0.278 259 E C -0.703 175.906 176.600 0.016 0.000 1.027 259 E CA -0.414 55.994 56.400 0.013 0.000 0.843 259 E CB 1.007 30.713 29.700 0.010 0.000 1.062 259 E HN 0.426 nan 8.360 nan 0.000 0.401 260 Q N 2.496 122.307 119.800 0.018 0.000 2.361 260 Q HA 0.082 4.419 4.340 -0.006 0.000 0.276 260 Q C -0.598 175.414 176.000 0.021 0.000 1.022 260 Q CA -0.044 55.772 55.803 0.023 0.000 0.898 260 Q CB 0.372 29.124 28.738 0.024 0.000 1.246 260 Q HN 0.549 nan 8.270 nan 0.000 0.410 261 N N 1.345 120.060 118.700 0.025 0.000 2.458 261 N HA 0.090 4.827 4.740 -0.006 0.000 0.271 261 N C 0.072 175.596 175.510 0.022 0.000 1.210 261 N CA -0.217 52.847 53.050 0.022 0.000 0.978 261 N CB 0.494 38.996 38.487 0.025 0.000 1.206 261 N HN 0.643 nan 8.380 nan 0.000 0.536 262 Q N -0.375 119.436 119.800 0.018 0.000 2.197 262 Q HA -0.177 4.160 4.340 -0.006 0.000 0.207 262 Q C 0.690 176.701 176.000 0.018 0.000 0.984 262 Q CA 1.670 57.483 55.803 0.016 0.000 0.869 262 Q CB -0.188 28.558 28.738 0.014 0.000 0.906 262 Q HN 0.715 nan 8.270 nan 0.000 0.426 263 E N -0.761 119.453 120.200 0.023 0.000 2.427 263 E HA 0.008 4.355 4.350 -0.006 0.000 0.196 263 E C 0.863 177.479 176.600 0.025 0.000 1.028 263 E CA 0.339 56.753 56.400 0.024 0.000 0.864 263 E CB 0.193 29.912 29.700 0.032 0.000 0.813 263 E HN 0.505 nan 8.360 nan 0.000 0.514 264 G N 3.281 112.098 108.800 0.030 0.000 2.160 264 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.251 264 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.251 264 G C 0.018 174.945 174.900 0.046 0.000 1.008 264 G CA 0.678 45.797 45.100 0.033 0.000 0.724 264 G HN 0.433 nan 8.290 nan 0.000 0.514 265 D N -1.829 118.610 120.400 0.064 0.000 2.819 265 D HA 0.574 5.210 4.640 -0.006 0.000 0.326 265 D C 1.476 177.856 176.300 0.132 0.000 1.408 265 D CA 0.777 54.843 54.000 0.110 0.000 0.811 265 D CB -0.104 40.769 40.800 0.121 0.000 1.148 265 D HN 0.559 nan 8.370 nan 0.000 0.457 266 A N 0.759 123.628 122.820 0.082 0.000 1.940 266 A HA 0.083 4.400 4.320 -0.006 0.000 0.219 266 A C 2.320 179.935 177.584 0.053 0.000 1.176 266 A CA 1.896 53.966 52.037 0.055 0.000 0.631 266 A CB -0.641 18.380 19.000 0.035 0.000 0.814 266 A HN 0.437 nan 8.150 nan 0.000 0.446 267 A N -1.576 121.289 122.820 0.074 0.000 1.898 267 A HA -0.075 4.242 4.320 -0.006 0.000 0.216 267 A C 2.128 179.762 177.584 0.082 0.000 1.181 267 A CA 1.610 53.686 52.037 0.064 0.000 0.620 267 A CB -0.793 18.250 19.000 0.072 0.000 0.819 267 A HN 0.714 nan 8.150 nan 0.000 0.442 268 Y N 0.769 121.078 120.300 0.015 0.000 2.128 268 Y HA -0.218 4.327 4.550 -0.009 0.000 0.284 268 Y C 2.439 178.333 175.900 -0.011 0.000 1.154 268 Y CA 2.036 60.144 58.100 0.013 0.000 1.149 268 Y CB -0.151 38.323 38.460 0.023 0.000 0.976 268 Y HN 0.174 nan 8.280 nan 0.000 0.505 269 R N 0.475 120.916 120.500 -0.098 0.000 2.081 269 R HA -0.135 4.201 4.340 -0.006 0.000 0.235 269 R C 2.162 178.338 176.300 -0.206 0.000 1.131 269 R CA 1.526 57.511 56.100 -0.192 0.000 0.960 269 R CB -0.714 29.556 30.300 -0.051 0.000 0.856 269 R HN 0.245 nan 8.270 nan 0.000 0.436 270 K N 1.222 121.538 120.400 -0.140 0.000 2.026 270 K HA -0.020 4.297 4.320 -0.006 0.000 0.208 270 K C 1.903 178.373 176.600 -0.217 0.000 1.048 270 K CA 1.747 57.937 56.287 -0.162 0.000 0.929 270 K CB -0.538 31.892 32.500 -0.116 0.000 0.713 270 K HN 0.089 nan 8.250 nan 0.000 0.439 271 A N 0.782 123.487 122.820 -0.191 0.000 1.908 271 A HA -0.134 4.182 4.320 -0.006 0.000 0.218 271 A C 2.304 179.728 177.584 -0.267 0.000 1.181 271 A CA 1.802 53.727 52.037 -0.187 0.000 0.627 271 A CB -0.792 18.153 19.000 -0.093 0.000 0.818 271 A HN 0.344 nan 8.150 nan 0.000 0.445 272 L N -0.901 120.098 121.223 -0.374 0.000 2.046 272 L HA -0.209 4.127 4.340 -0.006 0.000 0.208 272 L C 2.402 179.106 176.870 -0.277 0.000 1.077 272 L CA 1.814 56.441 54.840 -0.356 0.000 0.747 272 L CB -0.532 41.252 42.059 -0.459 0.000 0.896 272 L HN 0.454 nan 8.230 nan 0.000 0.432 273 D N -0.140 120.102 120.400 -0.263 0.000 2.097 273 D HA -0.208 4.429 4.640 -0.006 0.000 0.197 273 D C 2.053 178.176 176.300 -0.296 0.000 0.984 273 D CA 0.868 54.729 54.000 -0.231 0.000 0.826 273 D CB 0.102 40.785 40.800 -0.195 0.000 0.973 273 D HN 0.035 nan 8.370 nan 0.000 0.460 274 L N 0.353 121.362 121.223 -0.357 0.000 2.083 274 L HA 0.058 4.395 4.340 -0.006 0.000 0.209 274 L C 2.141 178.519 176.870 -0.819 0.000 1.083 274 L CA 1.809 56.347 54.840 -0.504 0.000 0.752 274 L CB -1.005 40.796 42.059 -0.430 0.000 0.899 274 L HN 0.095 nan 8.230 nan 0.000 0.433 275 A N -0.625 121.852 122.820 -0.572 0.000 1.902 275 A HA -0.220 4.097 4.320 -0.006 0.000 0.217 275 A C 2.386 179.738 177.584 -0.388 0.000 1.181 275 A CA 1.641 53.382 52.037 -0.493 0.000 0.623 275 A CB -0.530 18.347 19.000 -0.205 0.000 0.818 275 A HN 0.467 nan 8.150 nan 0.000 0.443 276 R N -0.192 120.134 120.500 -0.290 0.000 2.193 276 R HA -0.105 4.232 4.340 -0.006 0.000 0.229 276 R C 1.663 177.871 176.300 -0.153 0.000 1.110 276 R CA 1.311 57.309 56.100 -0.170 0.000 0.988 276 R CB -0.216 30.002 30.300 -0.136 0.000 0.871 276 R HN 0.707 nan 8.270 nan 0.000 0.458 277 E N -0.311 119.724 120.200 -0.275 0.000 2.285 277 E HA -0.097 4.250 4.350 -0.006 0.000 0.194 277 E C 1.404 178.049 176.600 0.075 0.000 0.997 277 E CA 0.745 57.060 56.400 -0.142 0.000 0.845 277 E CB 0.046 29.629 29.700 -0.195 0.000 0.782 277 E HN 0.425 nan 8.360 nan 0.000 0.491 278 F N 0.253 120.201 119.950 -0.003 0.000 2.219 278 F HA -0.083 4.439 4.527 -0.009 0.000 0.294 278 F C 1.927 177.738 175.800 0.019 0.000 1.086 278 F CA -0.410 57.594 58.000 0.007 0.000 1.330 278 F CB -0.058 38.942 39.000 -0.001 0.000 1.047 278 F HN -0.028 nan 8.300 nan 0.000 0.495 279 L N 0.852 122.189 121.223 0.191 0.000 2.085 279 L HA -0.228 4.109 4.340 -0.006 0.000 0.218 279 L C -0.593 176.348 176.870 0.118 0.000 1.080 279 L CA 2.214 57.125 54.840 0.119 0.000 0.776 279 L CB -2.345 39.748 42.059 0.057 0.000 0.891 279 L HN 0.032 nan 8.230 nan 0.000 0.437 280 P HA -0.083 nan 4.420 nan 0.000 0.223 280 P C 0.427 177.865 177.300 0.230 0.000 1.151 280 P CA 0.494 63.665 63.100 0.119 0.000 0.787 280 P CB 0.081 31.828 31.700 0.078 0.000 0.788 281 Q N -0.063 119.868 119.800 0.218 0.000 2.454 281 Q HA 0.420 4.757 4.340 -0.006 0.000 0.247 281 Q C 0.981 177.075 176.000 0.158 0.000 1.028 281 Q CA 0.209 56.144 55.803 0.219 0.000 0.910 281 Q CB -0.428 28.373 28.738 0.104 0.000 1.276 281 Q HN 0.026 nan 8.270 nan 0.000 0.489 282 G N 2.393 111.104 108.800 -0.148 0.000 2.272 282 G HA2 0.103 4.059 3.960 -0.006 0.000 0.274 282 G HA3 0.103 4.059 3.960 -0.006 0.000 0.274 282 G C -1.747 173.046 174.900 -0.178 0.000 1.136 282 G CA -0.866 43.965 45.100 -0.450 0.000 1.098 282 G HN 0.504 nan 8.290 nan 0.000 0.425 283 P HA -0.163 nan 4.420 nan 0.000 0.217 283 P C 2.038 179.293 177.300 -0.074 0.000 1.151 283 P CA 0.578 63.652 63.100 -0.043 0.000 0.849 283 P CB 0.254 31.952 31.700 -0.003 0.000 0.787 284 V N -0.109 119.743 119.914 -0.104 0.000 2.307 284 V HA -0.214 3.903 4.120 -0.006 0.000 0.245 284 V C 2.463 178.484 176.094 -0.122 0.000 1.045 284 V CA 2.160 64.397 62.300 -0.104 0.000 1.024 284 V CB -1.762 29.991 31.823 -0.116 0.000 0.651 284 V HN 0.100 nan 8.190 nan 0.000 0.449 285 A N -0.299 122.424 122.820 -0.161 0.000 1.933 285 A HA -0.205 4.112 4.320 -0.006 0.000 0.218 285 A C 2.245 179.759 177.584 -0.116 0.000 1.175 285 A CA 1.945 53.889 52.037 -0.155 0.000 0.628 285 A CB -0.442 18.444 19.000 -0.190 0.000 0.814 285 A HN 0.407 nan 8.150 nan 0.000 0.444 286 M N -0.639 118.895 119.600 -0.109 0.000 2.086 286 M HA -0.118 4.359 4.480 -0.006 0.000 0.261 286 M C 2.235 178.480 176.300 -0.093 0.000 1.067 286 M CA 1.567 56.805 55.300 -0.104 0.000 1.116 286 M CB -1.181 31.362 32.600 -0.095 0.000 1.348 286 M HN 0.417 nan 8.290 nan 0.000 0.407 287 R N 0.188 120.641 120.500 -0.077 0.000 2.070 287 R HA -0.118 4.218 4.340 -0.006 0.000 0.233 287 R C 2.189 178.453 176.300 -0.059 0.000 1.137 287 R CA 1.838 57.900 56.100 -0.063 0.000 0.945 287 R CB -0.813 29.456 30.300 -0.051 0.000 0.845 287 R HN 0.449 nan 8.270 nan 0.000 0.430 288 V N -1.913 117.962 119.914 -0.064 0.000 2.970 288 V HA 0.038 4.154 4.120 -0.006 0.000 0.260 288 V C 2.054 178.121 176.094 -0.046 0.000 1.100 288 V CA 1.483 63.751 62.300 -0.053 0.000 1.122 288 V CB -0.517 31.269 31.823 -0.061 0.000 0.721 288 V HN 0.266 nan 8.190 nan 0.000 0.483 289 A N 0.866 123.652 122.820 -0.057 0.000 1.872 289 A HA -0.122 4.195 4.320 -0.006 0.000 0.214 289 A C 2.373 179.926 177.584 -0.052 0.000 1.187 289 A CA 1.927 53.933 52.037 -0.051 0.000 0.614 289 A CB -0.537 18.421 19.000 -0.069 0.000 0.826 289 A HN 0.578 nan 8.150 nan 0.000 0.442 290 K N -0.190 120.172 120.400 -0.064 0.000 2.057 290 K HA -0.075 4.241 4.320 -0.006 0.000 0.207 290 K C 1.883 178.458 176.600 -0.041 0.000 1.049 290 K CA 1.388 57.639 56.287 -0.059 0.000 0.931 290 K CB -0.340 32.121 32.500 -0.065 0.000 0.714 290 K HN 0.458 nan 8.250 nan 0.000 0.440 291 L N 0.477 121.679 121.223 -0.036 0.000 2.012 291 L HA -0.192 4.144 4.340 -0.006 0.000 0.210 291 L C 2.678 179.535 176.870 -0.021 0.000 1.073 291 L CA 1.354 56.178 54.840 -0.026 0.000 0.748 291 L CB -0.657 41.387 42.059 -0.025 0.000 0.891 291 L HN 0.314 nan 8.230 nan 0.000 0.431 292 A N 0.349 123.157 122.820 -0.019 0.000 1.883 292 A HA -0.208 4.108 4.320 -0.006 0.000 0.217 292 A C 2.204 179.779 177.584 -0.016 0.000 1.186 292 A CA 1.792 53.822 52.037 -0.012 0.000 0.624 292 A CB -0.718 18.280 19.000 -0.003 0.000 0.822 292 A HN 0.347 nan 8.150 nan 0.000 0.444 293 I N -0.181 120.376 120.570 -0.022 0.000 2.142 293 I HA -0.256 3.911 4.170 -0.006 0.000 0.240 293 I C 2.283 178.387 176.117 -0.022 0.000 1.078 293 I CA 1.371 62.657 61.300 -0.024 0.000 1.343 293 I CB -0.450 37.531 38.000 -0.032 0.000 1.046 293 I HN 0.276 nan 8.210 nan 0.000 0.405 294 N N 0.526 119.213 118.700 -0.023 0.000 2.084 294 N HA -0.190 4.547 4.740 -0.006 0.000 0.190 294 N C 1.907 177.408 175.510 -0.016 0.000 1.030 294 N CA 1.378 54.416 53.050 -0.020 0.000 0.849 294 N CB -0.267 38.208 38.487 -0.020 0.000 1.012 294 N HN 0.445 nan 8.380 nan 0.000 0.423 295 Q N -0.492 119.299 119.800 -0.015 0.000 2.083 295 Q HA 0.067 4.403 4.340 -0.006 0.000 0.198 295 Q C 2.140 178.133 176.000 -0.012 0.000 0.969 295 Q CA 1.243 57.038 55.803 -0.013 0.000 0.838 295 Q CB -0.262 28.469 28.738 -0.011 0.000 0.900 295 Q HN 0.385 nan 8.270 nan 0.000 0.436 296 G N 0.554 109.346 108.800 -0.012 0.000 2.432 296 G HA2 -0.214 3.743 3.960 -0.006 0.000 0.219 296 G HA3 -0.214 3.743 3.960 -0.006 0.000 0.219 296 G C 1.349 176.241 174.900 -0.013 0.000 1.135 296 G CA 0.497 45.590 45.100 -0.012 0.000 0.767 296 G HN 0.160 nan 8.290 nan 0.000 0.550 297 M N 0.541 120.133 119.600 -0.014 0.000 2.549 297 M HA 0.076 4.552 4.480 -0.006 0.000 0.260 297 M C 1.411 177.704 176.300 -0.013 0.000 1.076 297 M CA 0.773 56.064 55.300 -0.014 0.000 1.090 297 M CB -0.234 32.356 32.600 -0.016 0.000 1.418 297 M HN 0.116 nan 8.290 nan 0.000 0.486 298 E N 0.432 120.624 120.200 -0.012 0.000 2.476 298 E HA 0.172 4.519 4.350 -0.006 0.000 0.196 298 E C 0.460 177.055 176.600 -0.010 0.000 1.029 298 E CA 0.050 56.443 56.400 -0.011 0.000 0.896 298 E CB 0.325 30.019 29.700 -0.011 0.000 1.012 298 E HN 0.358 nan 8.360 nan 0.000 0.475 299 V N -2.162 117.746 119.914 -0.010 0.000 3.156 299 V HA 0.427 4.544 4.120 -0.006 0.000 0.310 299 V C -0.270 175.818 176.094 -0.009 0.000 1.234 299 V CA -1.339 60.956 62.300 -0.009 0.000 1.065 299 V CB 1.708 33.526 31.823 -0.008 0.000 1.088 299 V HN 0.001 nan 8.190 nan 0.000 0.451 300 D N 0.493 120.888 120.400 -0.008 0.000 2.382 300 D HA 0.001 4.637 4.640 -0.006 0.000 0.240 300 D C 1.085 177.379 176.300 -0.010 0.000 1.146 300 D CA -0.318 53.677 54.000 -0.009 0.000 0.897 300 D CB 1.632 42.428 40.800 -0.008 0.000 1.197 300 D HN 0.575 nan 8.370 nan 0.000 0.432 301 L N 2.911 124.127 121.223 -0.011 0.000 2.043 301 L HA -0.234 4.103 4.340 -0.006 0.000 0.212 301 L C 2.222 179.085 176.870 -0.013 0.000 1.075 301 L CA 1.523 56.355 54.840 -0.012 0.000 0.752 301 L CB -0.585 41.467 42.059 -0.013 0.000 0.891 301 L HN 0.496 nan 8.230 nan 0.000 0.432 302 V N -0.868 119.039 119.914 -0.012 0.000 2.295 302 V HA -0.323 3.794 4.120 -0.006 0.000 0.246 302 V C 2.454 178.542 176.094 -0.011 0.000 1.049 302 V CA 2.283 64.576 62.300 -0.012 0.000 1.024 302 V CB -1.068 30.748 31.823 -0.011 0.000 0.648 302 V HN 0.545 nan 8.190 nan 0.000 0.447 303 T N 0.214 114.763 114.554 -0.009 0.000 2.788 303 T HA -0.108 4.239 4.350 -0.006 0.000 0.268 303 T C 1.890 176.585 174.700 -0.008 0.000 1.044 303 T CA 1.417 63.512 62.100 -0.008 0.000 1.139 303 T CB -0.608 68.256 68.868 -0.007 0.000 0.867 303 T HN 0.636 nan 8.240 nan 0.000 0.454 304 G N 1.480 110.275 108.800 -0.010 0.000 2.418 304 G HA2 -0.137 3.820 3.960 -0.006 0.000 0.217 304 G HA3 -0.137 3.820 3.960 -0.006 0.000 0.217 304 G C 1.454 176.348 174.900 -0.010 0.000 1.158 304 G CA 0.447 45.541 45.100 -0.010 0.000 0.771 304 G HN 0.454 nan 8.290 nan 0.000 0.545 305 L N 0.568 121.783 121.223 -0.013 0.000 2.131 305 L HA -0.028 4.308 4.340 -0.006 0.000 0.210 305 L C 3.350 180.212 176.870 -0.013 0.000 1.092 305 L CA 0.828 55.658 54.840 -0.017 0.000 0.759 305 L CB -0.338 41.708 42.059 -0.022 0.000 0.903 305 L HN 0.320 nan 8.230 nan 0.000 0.435 306 A N 0.392 123.207 122.820 -0.009 0.000 1.898 306 A HA -0.134 4.182 4.320 -0.006 0.000 0.216 306 A C 2.204 179.789 177.584 0.001 0.000 1.181 306 A CA 1.229 53.263 52.037 -0.005 0.000 0.620 306 A CB -0.520 18.477 19.000 -0.005 0.000 0.819 306 A HN 0.318 nan 8.150 nan 0.000 0.442 307 I N -0.416 120.154 120.570 0.000 0.000 2.226 307 I HA -0.267 3.899 4.170 -0.006 0.000 0.245 307 I C 2.567 178.692 176.117 0.013 0.000 1.100 307 I CA 1.806 63.108 61.300 0.003 0.000 1.374 307 I CB -0.304 37.694 38.000 -0.002 0.000 1.057 307 I HN 0.561 nan 8.210 nan 0.000 0.413 308 E N 1.235 121.442 120.200 0.012 0.000 2.110 308 E HA -0.311 4.035 4.350 -0.006 0.000 0.193 308 E C 2.090 178.726 176.600 0.060 0.000 0.988 308 E CA 1.565 57.981 56.400 0.028 0.000 0.804 308 E CB -0.041 29.665 29.700 0.010 0.000 0.745 308 E HN 0.523 nan 8.360 nan 0.000 0.458 309 E N 0.064 120.285 120.200 0.035 0.000 2.051 309 E HA -0.213 4.134 4.350 -0.006 0.000 0.192 309 E C 1.945 178.596 176.600 0.086 0.000 0.991 309 E CA 1.200 57.632 56.400 0.052 0.000 0.799 309 E CB -0.214 29.494 29.700 0.013 0.000 0.748 309 E HN 0.327 nan 8.360 nan 0.000 0.449 310 A N 0.282 123.130 122.820 0.048 0.000 1.969 310 A HA -0.156 4.161 4.320 -0.006 0.000 0.218 310 A C 2.402 180.005 177.584 0.032 0.000 1.169 310 A CA 1.336 53.394 52.037 0.035 0.000 0.635 310 A CB -0.698 18.311 19.000 0.016 0.000 0.810 310 A HN 0.538 nan 8.150 nan 0.000 0.445 311 C N -2.694 116.628 119.300 0.038 0.000 2.475 311 C HA 0.015 4.471 4.460 -0.006 0.000 0.279 311 C C 2.428 177.426 174.990 0.012 0.000 1.322 311 C CA 0.801 59.828 59.018 0.014 0.000 1.734 311 C CB -1.502 26.245 27.740 0.011 0.000 2.005 311 C HN 0.729 nan 8.230 nan 0.000 0.495 312 Y N 2.457 122.736 120.300 -0.034 0.000 2.181 312 Y HA -0.147 4.399 4.550 -0.006 0.000 0.288 312 Y C 2.514 178.393 175.900 -0.035 0.000 1.146 312 Y CA 1.602 59.680 58.100 -0.037 0.000 1.164 312 Y CB -0.554 37.886 38.460 -0.033 0.000 0.982 312 Y HN 0.234 nan 8.280 nan 0.000 0.515 313 A N 0.125 123.002 122.820 0.095 0.000 1.948 313 A HA -0.307 4.010 4.320 -0.006 0.000 0.220 313 A C 2.070 179.613 177.584 -0.068 0.000 1.177 313 A CA 2.124 54.182 52.037 0.035 0.000 0.636 313 A CB -0.762 18.271 19.000 0.055 0.000 0.815 313 A HN 0.703 nan 8.150 nan 0.000 0.449 314 Q N -0.932 118.818 119.800 -0.083 0.000 2.291 314 Q HA -0.111 4.226 4.340 -0.006 0.000 0.205 314 Q C 2.093 178.008 176.000 -0.142 0.000 0.970 314 Q CA 1.674 57.422 55.803 -0.092 0.000 0.876 314 Q CB -0.285 28.409 28.738 -0.072 0.000 0.935 314 Q HN 0.916 nan 8.270 nan 0.000 0.455 315 T N -2.248 112.163 114.554 -0.238 0.000 3.067 315 T HA 0.089 4.435 4.350 -0.006 0.000 0.257 315 T C 1.741 176.285 174.700 -0.260 0.000 1.105 315 T CA 0.026 61.961 62.100 -0.275 0.000 1.104 315 T CB -0.076 68.561 68.868 -0.384 0.000 0.925 315 T HN 0.121 nan 8.240 nan 0.000 0.498 316 I N 2.375 122.796 120.570 -0.249 0.000 2.179 316 I HA -0.022 4.145 4.170 -0.006 0.000 0.242 316 I C -0.460 175.606 176.117 -0.086 0.000 1.088 316 I CA 1.030 62.239 61.300 -0.152 0.000 1.357 316 I CB -0.935 37.020 38.000 -0.074 0.000 1.051 316 I HN 0.245 nan 8.210 nan 0.000 0.409 317 P HA 0.046 nan 4.420 nan 0.000 0.253 317 P C -0.000 177.272 177.300 -0.047 0.000 1.459 317 P CA 0.360 63.433 63.100 -0.045 0.000 0.908 317 P CB -0.695 30.985 31.700 -0.033 0.000 1.470 318 T N -3.076 111.438 114.554 -0.067 0.000 2.922 318 T HA 0.333 4.680 4.350 -0.006 0.000 0.285 318 T C 1.161 175.840 174.700 -0.035 0.000 1.005 318 T CA -0.643 61.421 62.100 -0.060 0.000 1.061 318 T CB 1.936 70.747 68.868 -0.095 0.000 1.007 318 T HN -0.133 nan 8.240 nan 0.000 0.502 319 K N 0.589 120.981 120.400 -0.013 0.000 2.155 319 K HA -0.051 4.265 4.320 -0.006 0.000 0.203 319 K C 1.520 178.145 176.600 0.041 0.000 1.052 319 K CA 0.946 57.243 56.287 0.016 0.000 0.948 319 K CB -0.071 32.444 32.500 0.026 0.000 0.728 319 K HN 0.558 nan 8.250 nan 0.000 0.448 320 D N 0.792 121.203 120.400 0.017 0.000 2.123 320 D HA -0.163 4.474 4.640 -0.006 0.000 0.196 320 D C 1.842 178.142 176.300 0.000 0.000 0.992 320 D CA 1.029 55.047 54.000 0.030 0.000 0.833 320 D CB -0.014 40.674 40.800 -0.187 0.000 0.954 320 D HN 0.128 nan 8.370 nan 0.000 0.455 321 R N 0.316 120.774 120.500 -0.070 0.000 2.080 321 R HA -0.092 4.245 4.340 -0.006 0.000 0.236 321 R C 2.461 178.781 176.300 0.032 0.000 1.137 321 R CA 0.946 57.014 56.100 -0.054 0.000 0.943 321 R CB -0.394 29.853 30.300 -0.088 0.000 0.846 321 R HN 0.177 nan 8.270 nan 0.000 0.431 322 L N 0.594 121.838 121.223 0.035 0.000 2.042 322 L HA -0.206 4.130 4.340 -0.006 0.000 0.210 322 L C 2.629 179.554 176.870 0.091 0.000 1.076 322 L CA 1.702 56.574 54.840 0.054 0.000 0.749 322 L CB -0.590 41.493 42.059 0.039 0.000 0.893 322 L HN 0.340 nan 8.230 nan 0.000 0.432 323 E N 0.811 121.088 120.200 0.129 0.000 2.051 323 E HA -0.170 4.177 4.350 -0.006 0.000 0.192 323 E C 2.120 178.835 176.600 0.193 0.000 0.991 323 E CA 1.614 58.106 56.400 0.154 0.000 0.799 323 E CB -0.542 29.280 29.700 0.202 0.000 0.748 323 E HN 0.312 nan 8.360 nan 0.000 0.449 324 G N 0.864 109.854 108.800 0.317 0.000 2.469 324 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.219 324 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.219 324 G C 1.639 176.653 174.900 0.190 0.000 1.150 324 G CA 1.185 46.471 45.100 0.309 0.000 0.763 324 G HN 0.330 nan 8.290 nan 0.000 0.561 325 L N -0.654 120.655 121.223 0.142 0.000 2.109 325 L HA 0.081 4.417 4.340 -0.006 0.000 0.207 325 L C 2.653 179.628 176.870 0.175 0.000 1.086 325 L CA 0.207 55.130 54.840 0.138 0.000 0.760 325 L CB -0.324 41.787 42.059 0.087 0.000 0.910 325 L HN 0.198 nan 8.230 nan 0.000 0.437 326 L N 0.120 121.418 121.223 0.126 0.000 2.072 326 L HA -0.074 4.262 4.340 -0.006 0.000 0.205 326 L C 2.660 179.583 176.870 0.089 0.000 1.079 326 L CA 1.817 56.715 54.840 0.095 0.000 0.752 326 L CB -0.647 41.450 42.059 0.064 0.000 0.906 326 L HN 0.135 nan 8.230 nan 0.000 0.436 327 A N -0.634 122.241 122.820 0.092 0.000 1.865 327 A HA -0.312 4.005 4.320 -0.006 0.000 0.217 327 A C 2.286 179.924 177.584 0.090 0.000 1.191 327 A CA 2.103 54.175 52.037 0.059 0.000 0.623 327 A CB -1.312 17.708 19.000 0.032 0.000 0.826 327 A HN 0.528 nan 8.150 nan 0.000 0.444 328 F N 0.856 120.814 119.950 0.014 0.000 2.043 328 F HA -0.241 4.283 4.527 -0.006 0.000 0.297 328 F C 2.268 178.074 175.800 0.011 0.000 1.121 328 F CA 2.546 60.556 58.000 0.016 0.000 1.199 328 F CB -0.354 38.663 39.000 0.028 0.000 0.968 328 F HN 0.261 nan 8.300 nan 0.000 0.478 329 K N 0.387 120.816 120.400 0.048 0.000 2.020 329 K HA -0.248 4.068 4.320 -0.006 0.000 0.212 329 K C 1.541 178.065 176.600 -0.126 0.000 1.050 329 K CA 2.242 58.494 56.287 -0.059 0.000 0.929 329 K CB -0.425 32.116 32.500 0.068 0.000 0.714 329 K HN 0.463 nan 8.250 nan 0.000 0.443 330 E N 0.837 120.996 120.200 -0.069 0.000 2.463 330 E HA 0.001 4.348 4.350 -0.006 0.000 0.191 330 E C -0.849 175.695 176.600 -0.093 0.000 1.083 330 E CA -0.052 56.307 56.400 -0.067 0.000 0.872 330 E CB 0.119 29.799 29.700 -0.032 0.000 0.966 330 E HN 0.207 nan 8.360 nan 0.000 0.491 331 K N 1.554 121.861 120.400 -0.155 0.000 4.418 331 K HA -0.258 4.059 4.320 -0.006 0.000 0.285 331 K C -0.478 176.073 176.600 -0.081 0.000 0.874 331 K CA 0.626 56.821 56.287 -0.153 0.000 0.844 331 K CB -1.432 30.973 32.500 -0.159 0.000 1.691 331 K HN 0.354 nan 8.250 nan 0.000 0.433 332 R N -1.359 119.108 120.500 -0.055 0.000 2.629 332 R HA 0.467 4.803 4.340 -0.006 0.000 0.266 332 R C -3.340 172.940 176.300 -0.034 0.000 1.051 332 R CA -2.260 53.816 56.100 -0.041 0.000 0.895 332 R CB 0.932 31.208 30.300 -0.041 0.000 1.246 332 R HN -0.214 nan 8.270 nan 0.000 0.459 333 P HA 0.154 nan 4.420 nan 0.000 0.265 333 P C -2.403 174.826 177.300 -0.117 0.000 1.193 333 P CA -0.738 62.326 63.100 -0.059 0.000 0.765 333 P CB 0.145 31.813 31.700 -0.054 0.000 0.823 334 P HA 0.285 nan 4.420 nan 0.000 0.275 334 P C -0.613 176.367 177.300 -0.534 0.000 1.228 334 P CA -0.076 62.774 63.100 -0.417 0.000 0.786 334 P CB 0.688 32.005 31.700 -0.638 0.000 0.927 335 R N 2.262 122.477 120.500 -0.474 0.000 2.363 335 R HA 0.328 4.665 4.340 -0.006 0.000 0.297 335 R C -0.658 175.521 176.300 -0.203 0.000 1.208 335 R CA -0.312 55.610 56.100 -0.296 0.000 1.121 335 R CB 0.159 30.381 30.300 -0.129 0.000 1.124 335 R HN 0.529 nan 8.270 nan 0.000 0.561 336 Y N 1.137 121.444 120.300 0.012 0.000 2.301 336 Y HA 0.209 4.756 4.550 -0.006 0.000 0.325 336 Y C 0.958 176.862 175.900 0.007 0.000 1.203 336 Y CA -0.584 57.521 58.100 0.007 0.000 1.255 336 Y CB 1.382 39.845 38.460 0.006 0.000 1.232 336 Y HN 0.237 nan 8.280 nan 0.000 0.501 337 K N 1.050 121.559 120.400 0.181 0.000 2.564 337 K HA 0.369 4.686 4.320 -0.006 0.000 0.201 337 K C 0.140 176.780 176.600 0.065 0.000 1.086 337 K CA 0.129 56.474 56.287 0.096 0.000 1.062 337 K CB 1.267 33.806 32.500 0.066 0.000 0.849 337 K HN 0.906 nan 8.250 nan 0.000 0.529 338 G N 2.453 111.289 108.800 0.059 0.000 2.725 338 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.220 338 G HA3 -0.273 3.684 3.960 -0.006 0.000 0.220 338 G C -0.482 174.418 174.900 0.000 0.000 1.357 338 G CA -0.188 44.917 45.100 0.008 0.000 0.866 338 G HN 0.593 nan 8.290 nan 0.000 0.548 339 E N 0.000 120.189 120.200 -0.019 0.000 2.725 339 E HA 0.000 4.347 4.350 -0.006 0.000 0.291 339 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 339 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440