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 2ibw_1_A DATA FIRST_RESID 37 DATA SEQUENCE PTLKEVVIVS ATRTPIGSFL GSLSLLPATK LGSIAIQGAI EKAGIPKEEV DATA SEQUENCE KEAYMGNVLQ GGEGQAPTRQ AVLGAGLPIS TPCTTINKVX ASGMKAIMMA DATA SEQUENCE SQSLMCGHQD VMVAGGMESM SNVPYVMNRG STPYGGVKLE DLIVKDGLTD DATA SEQUENCE VYNKIHMGSC AENTAKKLNI ARNEQDAYAI NSYTRSKAAW EAGKFGNEVI DATA SEQUENCE PVTVTVKGQP DVVVKEDEEY KRVDFSKVPK LKTVFQKENG TVTAANASTL DATA SEQUENCE NDGAAALVLM TADAAKRLNV TPLARIVAFA DAAVEPIDFP IAPVYAASMV DATA SEQUENCE LKDVGLKKED IAMWEVNEAF SLVVLANIKM LEIDPQKVNI NGGAVSLGHP DATA SEQUENCE IGMSGARIVG HLTHALKQGE YGLASICNGG GGASAMLIQK L 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 37 P HA 0.000 nan 4.420 nan 0.000 0.216 37 P C 0.000 177.297 177.300 -0.005 0.000 1.155 37 P CA 0.000 63.102 63.100 0.003 0.000 0.800 37 P CB 0.000 31.705 31.700 0.009 0.000 0.726 38 T N 2.190 116.740 114.554 -0.007 0.000 2.909 38 T HA 0.459 4.809 4.350 0.000 0.000 0.286 38 T C 0.455 175.145 174.700 -0.017 0.000 1.002 38 T CA -0.582 61.511 62.100 -0.011 0.000 1.074 38 T CB 0.493 69.355 68.868 -0.009 0.000 0.984 38 T HN 0.224 nan 8.240 nan 0.000 0.495 39 L N 3.165 124.376 121.223 -0.021 0.000 2.490 39 L HA 0.193 4.533 4.340 0.000 0.000 0.274 39 L C 0.870 177.729 176.870 -0.018 0.000 1.201 39 L CA 0.071 54.896 54.840 -0.025 0.000 0.869 39 L CB 0.137 42.181 42.059 -0.026 0.000 1.123 39 L HN 0.477 nan 8.230 nan 0.000 0.484 40 K N 2.778 123.167 120.400 -0.018 0.000 2.118 40 K HA 0.227 4.547 4.320 0.000 0.000 0.264 40 K C -0.189 176.411 176.600 -0.001 0.000 1.000 40 K CA -0.640 55.641 56.287 -0.010 0.000 0.929 40 K CB 1.207 33.700 32.500 -0.011 0.000 1.021 40 K HN 0.498 nan 8.250 nan 0.000 0.463 41 E N 1.827 122.028 120.200 0.001 0.000 2.331 41 E HA 0.162 4.513 4.350 0.000 0.000 0.272 41 E C -1.166 175.442 176.600 0.014 0.000 1.036 41 E CA -0.590 55.814 56.400 0.007 0.000 0.864 41 E CB 1.046 30.747 29.700 0.001 0.000 1.035 41 E HN 0.176 nan 8.360 nan 0.000 0.408 42 V N 5.081 125.012 119.914 0.029 0.000 2.459 42 V HA 0.352 4.472 4.120 0.000 0.000 0.295 42 V C -0.093 176.013 176.094 0.021 0.000 1.029 42 V CA -0.707 61.611 62.300 0.031 0.000 0.874 42 V CB 1.378 33.238 31.823 0.062 0.000 0.985 42 V HN 0.584 nan 8.190 nan 0.000 0.438 43 V N 2.888 122.804 119.914 0.004 0.000 2.864 43 V HA 0.689 4.809 4.120 0.000 0.000 0.314 43 V C -0.530 175.553 176.094 -0.017 0.000 1.073 43 V CA -0.896 61.398 62.300 -0.009 0.000 0.956 43 V CB 2.058 33.870 31.823 -0.018 0.000 1.023 43 V HN 0.659 nan 8.190 nan 0.000 0.435 44 I N 3.240 123.793 120.570 -0.029 0.000 2.315 44 I HA 0.317 4.487 4.170 0.000 0.000 0.291 44 I C 0.840 176.927 176.117 -0.050 0.000 1.006 44 I CA -0.297 60.980 61.300 -0.039 0.000 1.265 44 I CB 1.800 39.770 38.000 -0.051 0.000 1.387 44 I HN 0.542 nan 8.210 nan 0.000 0.475 45 V N 3.896 123.787 119.914 -0.039 0.000 2.825 45 V HA 0.049 4.169 4.120 0.000 0.000 0.246 45 V C 0.707 176.781 176.094 -0.034 0.000 1.068 45 V CA 0.779 63.058 62.300 -0.036 0.000 1.088 45 V CB -0.025 31.784 31.823 -0.022 0.000 0.733 45 V HN 0.864 nan 8.190 nan 0.000 0.468 46 S N -0.919 114.766 115.700 -0.025 0.000 2.596 46 S HA 0.859 5.329 4.470 0.000 0.000 0.270 46 S C -0.961 173.649 174.600 0.017 0.000 1.155 46 S CA -0.120 58.081 58.200 0.000 0.000 0.827 46 S CB 2.435 65.654 63.200 0.032 0.000 1.130 46 S HN 0.878 nan 8.310 nan 0.000 0.467 47 A N 1.055 123.930 122.820 0.091 0.000 2.485 47 A HA 0.773 5.093 4.320 0.000 0.000 0.285 47 A C -0.619 177.110 177.584 0.241 0.000 1.045 47 A CA -0.574 51.545 52.037 0.136 0.000 0.792 47 A CB 1.212 20.261 19.000 0.082 0.000 1.307 47 A HN 0.920 nan 8.150 nan 0.000 0.406 48 T N 1.748 116.386 114.554 0.141 0.000 2.903 48 T HA 0.829 5.179 4.350 0.000 0.000 0.299 48 T C -0.409 174.343 174.700 0.087 0.000 1.093 48 T CA -0.720 61.445 62.100 0.109 0.000 1.002 48 T CB 1.814 70.730 68.868 0.080 0.000 1.127 48 T HN 1.019 nan 8.240 nan 0.000 0.488 49 R N -0.699 119.847 120.500 0.076 0.000 2.739 49 R HA 0.746 5.086 4.340 0.000 0.000 0.271 49 R C -0.332 176.006 176.300 0.063 0.000 1.010 49 R CA -1.032 55.108 56.100 0.067 0.000 0.897 49 R CB 0.705 31.048 30.300 0.071 0.000 1.236 49 R HN 0.684 nan 8.270 nan 0.000 0.466 50 T N -0.706 113.881 114.554 0.054 0.000 2.748 50 T HA 0.323 4.674 4.350 0.000 0.000 0.304 50 T C -2.056 172.682 174.700 0.062 0.000 1.041 50 T CA -1.229 60.902 62.100 0.052 0.000 1.033 50 T CB 0.491 69.381 68.868 0.037 0.000 0.995 50 T HN 0.396 nan 8.240 nan 0.000 0.536 51 P HA 0.301 nan 4.420 nan 0.000 0.271 51 P C -0.489 176.831 177.300 0.033 0.000 1.233 51 P CA -0.414 62.721 63.100 0.058 0.000 0.789 51 P CB 0.258 31.964 31.700 0.010 0.000 0.951 52 I N 0.709 121.297 120.570 0.029 0.000 2.315 52 I HA 0.354 4.524 4.170 0.000 0.000 0.291 52 I C 1.101 177.226 176.117 0.013 0.000 1.006 52 I CA -0.050 61.267 61.300 0.028 0.000 1.265 52 I CB 0.893 38.916 38.000 0.040 0.000 1.387 52 I HN 0.313 nan 8.210 nan 0.000 0.475 53 G N 3.989 112.799 108.800 0.016 0.000 2.425 53 G HA2 0.440 4.400 3.960 0.000 0.000 0.302 53 G HA3 0.440 4.400 3.960 0.000 0.000 0.302 53 G C -0.366 174.557 174.900 0.037 0.000 1.159 53 G CA -0.319 44.786 45.100 0.009 0.000 0.865 53 G HN 0.559 nan 8.290 nan 0.000 0.515 54 S N -0.284 115.436 115.700 0.034 0.000 2.614 54 S HA 0.279 4.750 4.470 0.000 0.000 0.265 54 S C -0.169 174.505 174.600 0.124 0.000 1.303 54 S CA -0.397 57.852 58.200 0.082 0.000 1.000 54 S CB 0.810 64.047 63.200 0.061 0.000 0.935 54 S HN 0.441 nan 8.310 nan 0.000 0.551 55 F N 2.604 122.556 119.950 0.004 0.000 2.571 55 F HA 0.148 4.675 4.527 0.000 0.000 0.384 55 F C 0.937 176.737 175.800 0.001 0.000 1.058 55 F CA -0.252 57.749 58.000 0.003 0.000 1.200 55 F CB -0.841 38.167 39.000 0.012 0.000 1.077 55 F HN 0.501 nan 8.300 nan 0.000 0.558 56 L N 4.542 125.501 121.223 -0.439 0.000 4.040 56 L HA -0.286 4.054 4.340 0.000 0.000 0.410 56 L C 0.896 177.673 176.870 -0.155 0.000 1.187 56 L CA 0.445 55.067 54.840 -0.364 0.000 0.956 56 L CB -2.379 39.410 42.059 -0.449 0.000 2.022 56 L HN 0.812 nan 8.230 nan 0.000 0.897 57 G N -0.183 108.564 108.800 -0.089 0.000 3.019 57 G HA2 0.395 4.355 3.960 0.000 0.000 0.152 57 G HA3 0.395 4.355 3.960 0.000 0.000 0.152 57 G C 1.019 175.889 174.900 -0.050 0.000 1.320 57 G CA 0.426 45.495 45.100 -0.051 0.000 1.013 57 G HN 0.296 nan 8.290 nan 0.000 0.593 58 S N -0.734 114.941 115.700 -0.041 0.000 2.442 58 S HA -0.001 4.469 4.470 0.000 0.000 0.236 58 S C 1.776 176.356 174.600 -0.034 0.000 1.007 58 S CA 1.061 59.236 58.200 -0.042 0.000 0.965 58 S CB -0.225 62.946 63.200 -0.048 0.000 0.773 58 S HN 0.270 nan 8.310 nan 0.000 0.504 59 L N 1.744 122.950 121.223 -0.029 0.000 2.808 59 L HA 0.264 4.604 4.340 0.000 0.000 0.246 59 L C 2.086 178.940 176.870 -0.027 0.000 1.153 59 L CA 0.415 55.242 54.840 -0.021 0.000 0.956 59 L CB 0.001 42.054 42.059 -0.009 0.000 1.270 59 L HN 0.415 nan 8.230 nan 0.000 0.528 60 S N -0.220 115.453 115.700 -0.044 0.000 2.474 60 S HA -0.076 4.394 4.470 0.000 0.000 0.235 60 S C 1.685 176.254 174.600 -0.052 0.000 0.997 60 S CA 0.666 58.828 58.200 -0.063 0.000 0.949 60 S CB -0.293 62.842 63.200 -0.108 0.000 0.766 60 S HN 0.451 nan 8.310 nan 0.000 0.517 61 L N 0.441 121.640 121.223 -0.040 0.000 2.395 61 L HA 0.260 4.600 4.340 0.000 0.000 0.218 61 L C 0.415 177.272 176.870 -0.022 0.000 1.130 61 L CA 0.348 55.169 54.840 -0.032 0.000 0.826 61 L CB -0.318 41.724 42.059 -0.027 0.000 0.941 61 L HN 0.291 nan 8.230 nan 0.000 0.451 62 L N 1.508 122.720 121.223 -0.018 0.000 2.289 62 L HA 0.375 4.715 4.340 0.000 0.000 0.285 62 L C -2.069 174.796 176.870 -0.009 0.000 1.049 62 L CA -2.030 52.804 54.840 -0.011 0.000 0.804 62 L CB 0.891 42.947 42.059 -0.006 0.000 1.195 62 L HN -0.195 nan 8.230 nan 0.000 0.428 63 P HA 0.048 nan 4.420 nan 0.000 0.272 63 P C 0.369 177.669 177.300 0.000 0.000 1.230 63 P CA -0.281 62.817 63.100 -0.004 0.000 0.788 63 P CB 1.151 32.849 31.700 -0.003 0.000 0.949 64 A N 2.398 125.218 122.820 0.001 0.000 1.927 64 A HA -0.227 4.093 4.320 0.000 0.000 0.220 64 A C 2.113 179.701 177.584 0.006 0.000 1.185 64 A CA 2.941 54.980 52.037 0.003 0.000 0.639 64 A CB -2.169 16.831 19.000 0.000 0.000 0.820 64 A HN 0.708 nan 8.150 nan 0.000 0.451 65 T N -2.244 112.313 114.554 0.005 0.000 2.867 65 T HA -0.145 4.205 4.350 0.000 0.000 0.268 65 T C 1.818 176.524 174.700 0.009 0.000 1.057 65 T CA 1.729 63.834 62.100 0.008 0.000 1.136 65 T CB -0.184 68.688 68.868 0.007 0.000 0.874 65 T HN 0.389 nan 8.240 nan 0.000 0.466 66 K N 1.441 121.845 120.400 0.007 0.000 2.057 66 K HA 0.180 4.500 4.320 0.000 0.000 0.206 66 K C 2.211 178.817 176.600 0.010 0.000 1.050 66 K CA 1.015 57.307 56.287 0.007 0.000 0.935 66 K CB -0.902 31.600 32.500 0.004 0.000 0.715 66 K HN 0.454 nan 8.250 nan 0.000 0.439 67 L N -0.239 120.990 121.223 0.010 0.000 2.042 67 L HA -0.142 4.198 4.340 0.000 0.000 0.210 67 L C 2.448 179.329 176.870 0.018 0.000 1.076 67 L CA 1.617 56.466 54.840 0.014 0.000 0.749 67 L CB -1.097 40.971 42.059 0.014 0.000 0.893 67 L HN 0.461 nan 8.230 nan 0.000 0.432 68 G N -0.821 107.990 108.800 0.017 0.000 2.440 68 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 68 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 68 G C 1.730 176.642 174.900 0.020 0.000 1.154 68 G CA 1.007 46.119 45.100 0.020 0.000 0.767 68 G HN 0.363 nan 8.290 nan 0.000 0.552 69 S N 0.488 116.198 115.700 0.017 0.000 2.370 69 S HA -0.079 4.391 4.470 0.000 0.000 0.226 69 S C 2.275 176.885 174.600 0.017 0.000 1.033 69 S CA 1.061 59.271 58.200 0.016 0.000 1.011 69 S CB -0.225 62.983 63.200 0.013 0.000 0.852 69 S HN 0.402 nan 8.310 nan 0.000 0.457 70 I N 1.553 122.134 120.570 0.018 0.000 2.179 70 I HA -0.213 3.957 4.170 0.000 0.000 0.242 70 I C 2.718 178.851 176.117 0.026 0.000 1.088 70 I CA 1.121 62.433 61.300 0.021 0.000 1.357 70 I CB -0.540 37.472 38.000 0.021 0.000 1.051 70 I HN 0.266 nan 8.210 nan 0.000 0.409 71 A N 1.085 123.922 122.820 0.029 0.000 1.883 71 A HA -0.199 4.121 4.320 0.000 0.000 0.217 71 A C 2.312 179.916 177.584 0.032 0.000 1.186 71 A CA 1.678 53.736 52.037 0.035 0.000 0.624 71 A CB -0.911 18.111 19.000 0.037 0.000 0.822 71 A HN 0.377 nan 8.150 nan 0.000 0.444 72 I N -0.904 119.681 120.570 0.026 0.000 2.179 72 I HA -0.317 3.853 4.170 0.000 0.000 0.242 72 I C 2.831 178.960 176.117 0.020 0.000 1.088 72 I CA 1.918 63.231 61.300 0.021 0.000 1.357 72 I CB -0.392 37.619 38.000 0.017 0.000 1.051 72 I HN 0.523 nan 8.210 nan 0.000 0.409 73 Q N 0.900 120.711 119.800 0.019 0.000 2.096 73 Q HA -0.195 4.146 4.340 0.000 0.000 0.204 73 Q C 2.182 178.195 176.000 0.022 0.000 0.982 73 Q CA 2.202 58.016 55.803 0.018 0.000 0.850 73 Q CB -0.364 28.384 28.738 0.017 0.000 0.901 73 Q HN 0.552 nan 8.270 nan 0.000 0.422 74 G N -0.117 108.700 108.800 0.027 0.000 2.402 74 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 74 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 74 G C 1.452 176.374 174.900 0.036 0.000 1.162 74 G CA 0.760 45.880 45.100 0.032 0.000 0.777 74 G HN 0.508 nan 8.290 nan 0.000 0.539 75 A N 0.737 123.580 122.820 0.037 0.000 1.902 75 A HA 0.025 4.346 4.320 0.000 0.000 0.217 75 A C 2.397 179.997 177.584 0.027 0.000 1.181 75 A CA 1.338 53.398 52.037 0.039 0.000 0.623 75 A CB -0.350 18.671 19.000 0.035 0.000 0.818 75 A HN 0.384 nan 8.150 nan 0.000 0.443 76 I N -0.625 119.957 120.570 0.019 0.000 2.252 76 I HA -0.236 3.934 4.170 0.000 0.000 0.245 76 I C 2.497 178.623 176.117 0.015 0.000 1.102 76 I CA 1.464 62.772 61.300 0.013 0.000 1.385 76 I CB -0.420 37.585 38.000 0.009 0.000 1.064 76 I HN 0.413 nan 8.210 nan 0.000 0.414 77 E N 0.858 121.069 120.200 0.018 0.000 2.058 77 E HA -0.226 4.124 4.350 0.000 0.000 0.194 77 E C 2.153 178.766 176.600 0.022 0.000 0.997 77 E CA 1.058 57.469 56.400 0.019 0.000 0.801 77 E CB 0.003 29.715 29.700 0.020 0.000 0.746 77 E HN 0.342 nan 8.360 nan 0.000 0.450 78 K N 0.318 120.736 120.400 0.030 0.000 2.097 78 K HA -0.085 4.235 4.320 0.000 0.000 0.206 78 K C 2.104 178.721 176.600 0.028 0.000 1.049 78 K CA 1.023 57.332 56.287 0.037 0.000 0.933 78 K CB -0.224 32.311 32.500 0.059 0.000 0.717 78 K HN 0.079 nan 8.250 nan 0.000 0.442 79 A N 0.612 123.445 122.820 0.021 0.000 2.015 79 A HA 0.035 4.355 4.320 0.000 0.000 0.219 79 A C 1.467 179.055 177.584 0.006 0.000 1.163 79 A CA 1.471 53.514 52.037 0.010 0.000 0.646 79 A CB -0.557 18.446 19.000 0.005 0.000 0.806 79 A HN 0.429 nan 8.150 nan 0.000 0.448 80 G N -0.611 108.194 108.800 0.009 0.000 2.225 80 G HA2 -0.202 3.758 3.960 0.000 0.000 0.264 80 G HA3 -0.202 3.758 3.960 0.000 0.000 0.264 80 G C 0.057 174.959 174.900 0.003 0.000 1.060 80 G CA 0.446 45.549 45.100 0.006 0.000 0.833 80 G HN 1.496 nan 8.290 nan 0.000 0.498 81 I N -3.059 117.512 120.570 0.003 0.000 2.846 81 I HA 0.851 5.021 4.170 0.000 0.000 0.307 81 I C -2.330 173.788 176.117 0.001 0.000 1.053 81 I CA -3.341 57.959 61.300 0.000 0.000 1.050 81 I CB 1.811 39.809 38.000 -0.003 0.000 1.239 81 I HN -0.113 nan 8.210 nan 0.000 0.439 82 P HA 0.253 nan 4.420 nan 0.000 0.271 82 P C -0.175 177.124 177.300 -0.001 0.000 1.218 82 P CA -0.443 62.657 63.100 0.000 0.000 0.780 82 P CB 0.731 32.431 31.700 -0.000 0.000 0.901 83 K N 1.098 121.498 120.400 0.000 0.000 2.152 83 K HA -0.197 4.123 4.320 0.000 0.000 0.206 83 K C 1.342 177.940 176.600 -0.003 0.000 1.048 83 K CA 1.533 57.820 56.287 -0.000 0.000 0.933 83 K CB -0.099 32.402 32.500 0.002 0.000 0.721 83 K HN 0.459 nan 8.250 nan 0.000 0.447 84 E N 0.814 121.013 120.200 -0.002 0.000 2.268 84 E HA -0.136 4.214 4.350 0.000 0.000 0.195 84 E C 1.554 178.151 176.600 -0.005 0.000 0.995 84 E CA 0.744 57.142 56.400 -0.003 0.000 0.836 84 E CB 0.019 29.718 29.700 -0.002 0.000 0.763 84 E HN 0.196 nan 8.360 nan 0.000 0.491 85 E N 0.120 120.316 120.200 -0.006 0.000 2.268 85 E HA -0.040 4.310 4.350 0.000 0.000 0.195 85 E C 0.095 176.687 176.600 -0.013 0.000 0.995 85 E CA 0.257 56.652 56.400 -0.008 0.000 0.836 85 E CB 0.108 29.803 29.700 -0.008 0.000 0.763 85 E HN 0.077 nan 8.360 nan 0.000 0.491 86 V N 3.122 123.027 119.914 -0.015 0.000 2.479 86 V HA -0.028 4.092 4.120 0.000 0.000 0.281 86 V C 1.317 177.395 176.094 -0.026 0.000 1.031 86 V CA 0.280 62.566 62.300 -0.024 0.000 1.038 86 V CB 1.024 32.834 31.823 -0.022 0.000 0.981 86 V HN -0.001 nan 8.190 nan 0.000 0.478 87 K N 3.133 123.512 120.400 -0.036 0.000 2.242 87 K HA 0.256 4.576 4.320 0.000 0.000 0.200 87 K C 0.617 177.192 176.600 -0.041 0.000 1.050 87 K CA 0.525 56.793 56.287 -0.032 0.000 0.981 87 K CB 0.595 33.078 32.500 -0.028 0.000 0.795 87 K HN 0.800 nan 8.250 nan 0.000 0.477 88 E N -1.192 118.963 120.200 -0.074 0.000 2.407 88 E HA 0.572 4.922 4.350 0.000 0.000 0.279 88 E C -1.956 174.555 176.600 -0.149 0.000 1.012 88 E CA -0.657 55.685 56.400 -0.097 0.000 0.800 88 E CB 2.133 31.757 29.700 -0.127 0.000 1.276 88 E HN 0.012 nan 8.360 nan 0.000 0.452 89 A N 2.189 124.946 122.820 -0.105 0.000 2.422 89 A HA 0.683 5.003 4.320 0.000 0.000 0.302 89 A C -2.022 175.620 177.584 0.096 0.000 1.041 89 A CA -0.512 51.485 52.037 -0.066 0.000 0.708 89 A CB 0.885 19.886 19.000 0.001 0.000 1.257 89 A HN 0.425 nan 8.150 nan 0.000 0.414 90 Y N 1.801 122.098 120.300 -0.005 0.000 2.361 90 Y HA 0.682 5.232 4.550 0.000 0.000 0.337 90 Y C -0.127 175.768 175.900 -0.010 0.000 0.965 90 Y CA -1.910 56.185 58.100 -0.009 0.000 1.091 90 Y CB 1.929 40.380 38.460 -0.015 0.000 1.182 90 Y HN 0.520 nan 8.280 nan 0.000 0.450 91 M N 2.355 122.042 119.600 0.145 0.000 2.326 91 M HA 0.452 4.932 4.480 0.000 0.000 0.306 91 M C 0.386 176.709 176.300 0.039 0.000 1.054 91 M CA -0.821 54.524 55.300 0.075 0.000 0.922 91 M CB 1.947 34.578 32.600 0.052 0.000 1.632 91 M HN 0.787 nan 8.290 nan 0.000 0.436 92 G N 2.115 110.932 108.800 0.028 0.000 2.442 92 G HA2 0.373 4.333 3.960 0.000 0.000 0.249 92 G HA3 0.373 4.333 3.960 0.000 0.000 0.249 92 G C -0.377 174.522 174.900 -0.001 0.000 1.263 92 G CA -0.285 44.818 45.100 0.005 0.000 0.846 92 G HN 0.868 nan 8.290 nan 0.000 0.555 93 N N 1.466 120.157 118.700 -0.015 0.000 3.063 93 N HA 0.062 4.802 4.740 0.000 0.000 0.242 93 N C 0.302 175.793 175.510 -0.032 0.000 1.146 93 N CA -0.696 52.342 53.050 -0.020 0.000 0.974 93 N CB 1.502 39.982 38.487 -0.011 0.000 1.584 93 N HN 0.139 nan 8.380 nan 0.000 0.636 94 V N 3.050 122.938 119.914 -0.045 0.000 2.500 94 V HA 0.109 4.230 4.120 0.000 0.000 0.243 94 V C 0.795 176.858 176.094 -0.052 0.000 1.039 94 V CA 0.904 63.170 62.300 -0.055 0.000 1.053 94 V CB -0.059 31.717 31.823 -0.079 0.000 0.695 94 V HN 0.588 nan 8.190 nan 0.000 0.463 95 L N 0.829 122.022 121.223 -0.050 0.000 2.426 95 L HA 0.357 4.697 4.340 0.000 0.000 0.255 95 L C 0.817 177.668 176.870 -0.033 0.000 1.080 95 L CA 0.085 54.898 54.840 -0.047 0.000 0.960 95 L CB 0.909 42.936 42.059 -0.054 0.000 1.326 95 L HN 0.197 nan 8.230 nan 0.000 0.441 96 Q N 1.188 120.971 119.800 -0.029 0.000 2.425 96 Q HA 0.116 4.456 4.340 0.000 0.000 0.204 96 Q C 1.302 177.293 176.000 -0.016 0.000 0.933 96 Q CA -0.064 55.727 55.803 -0.020 0.000 0.939 96 Q CB 0.544 29.271 28.738 -0.018 0.000 1.044 96 Q HN 0.728 nan 8.270 nan 0.000 0.513 97 G N 0.191 108.979 108.800 -0.019 0.000 2.254 97 G HA2 0.273 4.233 3.960 0.000 0.000 0.253 97 G HA3 0.273 4.233 3.960 0.000 0.000 0.253 97 G C 0.869 175.763 174.900 -0.009 0.000 1.246 97 G CA 0.312 45.404 45.100 -0.014 0.000 0.946 97 G HN 0.351 nan 8.290 nan 0.000 0.474 98 G N 1.968 110.766 108.800 -0.003 0.000 2.179 98 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 98 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 98 G C 0.861 175.760 174.900 -0.000 0.000 0.977 98 G CA 0.609 45.709 45.100 0.001 0.000 0.641 98 G HN 0.692 nan 8.290 nan 0.000 0.533 99 E N 0.329 120.527 120.200 -0.003 0.000 2.427 99 E HA 0.383 4.733 4.350 0.000 0.000 0.196 99 E C 1.550 178.150 176.600 0.000 0.000 1.028 99 E CA 0.433 56.832 56.400 -0.002 0.000 0.864 99 E CB 0.112 29.810 29.700 -0.004 0.000 0.813 99 E HN 1.593 nan 8.360 nan 0.000 0.514 100 G N 1.698 110.498 108.800 0.000 0.000 2.712 100 G HA2 -0.280 3.680 3.960 0.000 0.000 0.683 100 G HA3 -0.280 3.680 3.960 0.000 0.000 0.683 100 G C -0.686 174.215 174.900 0.002 0.000 1.320 100 G CA -0.641 44.460 45.100 0.002 0.000 0.847 100 G HN 0.188 nan 8.290 nan 0.000 0.553 101 Q N 0.131 119.933 119.800 0.003 0.000 2.337 101 Q HA 0.466 4.806 4.340 0.000 0.000 0.270 101 Q C 1.049 177.052 176.000 0.004 0.000 1.002 101 Q CA 0.874 56.679 55.803 0.003 0.000 0.888 101 Q CB 0.303 29.043 28.738 0.003 0.000 1.222 101 Q HN 2.496 nan 8.270 nan 0.000 0.400 102 A N 4.531 127.353 122.820 0.004 0.000 2.303 102 A HA -0.130 4.190 4.320 0.000 0.000 0.286 102 A C -2.004 175.586 177.584 0.009 0.000 1.429 102 A CA 0.184 52.225 52.037 0.007 0.000 0.738 102 A CB -1.303 17.703 19.000 0.010 0.000 1.149 102 A HN 0.813 nan 8.150 nan 0.000 0.364 103 P HA -0.167 nan 4.420 nan 0.000 0.216 103 P C 1.805 179.114 177.300 0.015 0.000 1.153 103 P CA 2.081 65.185 63.100 0.008 0.000 0.858 103 P CB -0.040 31.662 31.700 0.004 0.000 0.789 104 T N -0.735 113.831 114.554 0.021 0.000 2.746 104 T HA -0.178 4.173 4.350 0.000 0.000 0.267 104 T C 1.902 176.621 174.700 0.031 0.000 1.039 104 T CA 1.507 63.627 62.100 0.033 0.000 1.142 104 T CB -0.512 68.388 68.868 0.052 0.000 0.866 104 T HN 0.026 nan 8.240 nan 0.000 0.444 105 R N 1.350 121.867 120.500 0.027 0.000 2.091 105 R HA -0.075 4.265 4.340 0.000 0.000 0.238 105 R C 2.428 178.738 176.300 0.017 0.000 1.136 105 R CA 1.620 57.734 56.100 0.023 0.000 0.959 105 R CB -0.454 29.858 30.300 0.020 0.000 0.856 105 R HN 0.499 nan 8.270 nan 0.000 0.437 106 Q N -0.675 119.134 119.800 0.014 0.000 2.061 106 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 106 Q C 2.160 178.168 176.000 0.012 0.000 0.984 106 Q CA 1.778 57.588 55.803 0.011 0.000 0.846 106 Q CB -0.289 28.455 28.738 0.009 0.000 0.902 106 Q HN 0.481 nan 8.270 nan 0.000 0.421 107 A N 0.363 123.192 122.820 0.015 0.000 1.908 107 A HA -0.154 4.166 4.320 0.000 0.000 0.218 107 A C 2.335 179.929 177.584 0.015 0.000 1.181 107 A CA 1.489 53.535 52.037 0.016 0.000 0.627 107 A CB -0.682 18.330 19.000 0.019 0.000 0.818 107 A HN 0.219 nan 8.150 nan 0.000 0.445 108 V N -0.025 119.899 119.914 0.017 0.000 2.283 108 V HA -0.193 3.927 4.120 0.000 0.000 0.243 108 V C 2.555 178.656 176.094 0.011 0.000 1.039 108 V CA 1.807 64.116 62.300 0.014 0.000 1.016 108 V CB -0.650 31.183 31.823 0.017 0.000 0.650 108 V HN 0.568 nan 8.190 nan 0.000 0.449 109 L N 0.401 121.631 121.223 0.011 0.000 2.083 109 L HA -0.067 4.273 4.340 0.000 0.000 0.209 109 L C 2.611 179.486 176.870 0.008 0.000 1.083 109 L CA 1.648 56.493 54.840 0.009 0.000 0.752 109 L CB -1.196 40.868 42.059 0.009 0.000 0.899 109 L HN 0.487 nan 8.230 nan 0.000 0.433 110 G N -0.276 108.529 108.800 0.009 0.000 2.479 110 G HA2 -0.183 3.777 3.960 0.000 0.000 0.220 110 G HA3 -0.183 3.777 3.960 0.000 0.000 0.220 110 G C 1.483 176.388 174.900 0.009 0.000 1.115 110 G CA 0.739 45.844 45.100 0.008 0.000 0.757 110 G HN 0.476 nan 8.290 nan 0.000 0.560 111 A N -0.441 122.385 122.820 0.010 0.000 2.275 111 A HA 0.501 4.821 4.320 0.000 0.000 0.212 111 A C 1.907 179.496 177.584 0.008 0.000 1.201 111 A CA 1.113 53.156 52.037 0.010 0.000 0.843 111 A CB -0.348 18.659 19.000 0.011 0.000 0.873 111 A HN 1.507 nan 8.150 nan 0.000 0.492 112 G N -1.217 107.588 108.800 0.007 0.000 2.147 112 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 112 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 112 G C -0.038 174.865 174.900 0.005 0.000 1.005 112 G CA 0.330 45.433 45.100 0.006 0.000 0.713 112 G HN 0.354 nan 8.290 nan 0.000 0.515 113 L N 0.705 121.931 121.223 0.005 0.000 2.466 113 L HA 0.531 4.871 4.340 0.000 0.000 0.257 113 L C -1.380 175.492 176.870 0.003 0.000 1.189 113 L CA -1.627 53.215 54.840 0.003 0.000 0.813 113 L CB 0.106 42.167 42.059 0.003 0.000 1.118 113 L HN -0.073 nan 8.230 nan 0.000 0.471 114 P HA 0.064 nan 4.420 nan 0.000 0.267 114 P C 0.919 178.221 177.300 0.004 0.000 1.200 114 P CA -0.031 63.070 63.100 0.002 0.000 0.772 114 P CB 0.314 32.014 31.700 0.001 0.000 0.855 115 I N 0.066 120.638 120.570 0.004 0.000 2.700 115 I HA -0.190 3.980 4.170 0.000 0.000 0.261 115 I C 1.422 177.543 176.117 0.005 0.000 1.219 115 I CA 1.623 62.926 61.300 0.005 0.000 1.463 115 I CB -0.883 37.120 38.000 0.005 0.000 1.092 115 I HN 0.194 nan 8.210 nan 0.000 0.452 116 S N -0.157 115.545 115.700 0.004 0.000 2.603 116 S HA 0.036 4.506 4.470 0.000 0.000 0.229 116 S C 0.851 175.453 174.600 0.004 0.000 0.972 116 S CA 0.043 58.246 58.200 0.004 0.000 0.935 116 S CB -1.193 62.008 63.200 0.002 0.000 0.769 116 S HN 0.478 nan 8.310 nan 0.000 0.536 117 T N 5.123 119.680 114.554 0.005 0.000 2.739 117 T HA 0.392 4.742 4.350 0.000 0.000 0.298 117 T C -2.597 172.111 174.700 0.014 0.000 0.929 117 T CA -1.130 60.972 62.100 0.004 0.000 1.014 117 T CB 0.804 69.673 68.868 0.001 0.000 0.914 117 T HN 0.231 nan 8.240 nan 0.000 0.509 118 P HA 0.373 nan 4.420 nan 0.000 0.271 118 P C -0.786 176.550 177.300 0.060 0.000 1.218 118 P CA -0.511 62.612 63.100 0.038 0.000 0.780 118 P CB 0.477 32.204 31.700 0.045 0.000 0.901 119 C N 1.323 120.669 119.300 0.078 0.000 2.698 119 C HA 0.699 5.159 4.460 0.000 0.000 0.309 119 C C -0.454 174.607 174.990 0.118 0.000 1.186 119 C CA -0.133 58.948 59.018 0.104 0.000 1.474 119 C CB 1.810 29.588 27.740 0.064 0.000 2.020 119 C HN 0.512 nan 8.230 nan 0.000 0.474 120 T N 1.781 116.433 114.554 0.164 0.000 2.952 120 T HA 0.497 4.847 4.350 0.000 0.000 0.305 120 T C -0.592 174.121 174.700 0.022 0.000 1.064 120 T CA -0.322 61.810 62.100 0.053 0.000 1.008 120 T CB 1.744 70.575 68.868 -0.063 0.000 1.078 120 T HN 0.636 nan 8.240 nan 0.000 0.459 121 T N 3.895 118.439 114.554 -0.017 0.000 2.795 121 T HA 0.550 4.900 4.350 0.000 0.000 0.282 121 T C -0.163 174.503 174.700 -0.057 0.000 0.980 121 T CA -0.693 61.396 62.100 -0.019 0.000 1.012 121 T CB 0.411 69.274 68.868 -0.009 0.000 0.936 121 T HN 0.315 nan 8.240 nan 0.000 0.457 122 I N 3.747 124.284 120.570 -0.055 0.000 2.404 122 I HA 0.412 4.583 4.170 0.000 0.000 0.293 122 I C 0.052 176.140 176.117 -0.049 0.000 0.992 122 I CA -0.974 60.281 61.300 -0.076 0.000 1.149 122 I CB 1.532 39.479 38.000 -0.088 0.000 1.315 122 I HN 0.552 nan 8.210 nan 0.000 0.446 123 N N 5.648 124.319 118.700 -0.049 0.000 2.623 123 N HA 0.208 4.948 4.740 0.000 0.000 0.256 123 N C -0.491 174.999 175.510 -0.034 0.000 1.045 123 N CA -0.237 52.790 53.050 -0.039 0.000 0.863 123 N CB 1.000 39.464 38.487 -0.038 0.000 1.182 123 N HN 0.570 nan 8.380 nan 0.000 0.523 124 K N 4.058 124.441 120.400 -0.029 0.000 3.045 124 K HA 0.236 4.556 4.320 0.000 0.000 0.211 124 K C -0.428 176.156 176.600 -0.025 0.000 1.141 124 K CA -0.439 55.836 56.287 -0.020 0.000 1.036 124 K CB -0.087 32.406 32.500 -0.011 0.000 0.851 124 K HN 0.334 nan 8.250 nan 0.000 0.462 128 S N 0.431 116.134 115.700 0.004 0.000 2.365 128 S HA -0.131 4.339 4.470 0.000 0.000 0.225 128 S C 2.042 176.643 174.600 0.003 0.000 1.039 128 S CA 2.145 60.342 58.200 -0.006 0.000 1.033 128 S CB -0.432 62.758 63.200 -0.016 0.000 0.887 128 S HN 1.049 nan 8.310 nan 0.000 0.447 129 G N 0.761 109.570 108.800 0.016 0.000 2.422 129 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 129 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 129 G C 1.364 176.274 174.900 0.016 0.000 1.140 129 G CA 0.846 45.960 45.100 0.023 0.000 0.775 129 G HN 0.458 nan 8.290 nan 0.000 0.545 130 M N -0.387 119.221 119.600 0.014 0.000 2.193 130 M HA 0.165 4.645 4.480 0.000 0.000 0.265 130 M C 2.465 178.741 176.300 -0.039 0.000 1.071 130 M CA 1.427 56.725 55.300 -0.003 0.000 1.140 130 M CB 0.067 32.677 32.600 0.017 0.000 1.369 130 M HN 0.142 nan 8.290 nan 0.000 0.423 131 K N 0.989 121.373 120.400 -0.026 0.000 2.097 131 K HA -0.049 4.271 4.320 0.000 0.000 0.206 131 K C 1.712 178.283 176.600 -0.049 0.000 1.049 131 K CA 1.859 58.119 56.287 -0.046 0.000 0.933 131 K CB -0.644 31.841 32.500 -0.026 0.000 0.717 131 K HN 0.419 nan 8.250 nan 0.000 0.442 132 A N 0.700 123.513 122.820 -0.011 0.000 1.883 132 A HA -0.164 4.156 4.320 0.000 0.000 0.217 132 A C 2.250 179.876 177.584 0.070 0.000 1.186 132 A CA 1.965 54.037 52.037 0.059 0.000 0.624 132 A CB -0.745 18.301 19.000 0.076 0.000 0.822 132 A HN 0.358 nan 8.150 nan 0.000 0.444 133 I N -1.019 119.539 120.570 -0.019 0.000 2.226 133 I HA -0.312 3.858 4.170 0.000 0.000 0.245 133 I C 2.739 178.729 176.117 -0.212 0.000 1.100 133 I CA 1.640 62.892 61.300 -0.079 0.000 1.374 133 I CB -0.370 37.581 38.000 -0.081 0.000 1.057 133 I HN 0.337 nan 8.210 nan 0.000 0.413 134 M N -0.289 119.102 119.600 -0.349 0.000 2.080 134 M HA -0.253 4.227 4.480 0.000 0.000 0.260 134 M C 2.418 178.475 176.300 -0.406 0.000 1.068 134 M CA 2.105 56.943 55.300 -0.769 0.000 1.109 134 M CB -0.345 31.873 32.600 -0.635 0.000 1.342 134 M HN 0.194 nan 8.290 nan 0.000 0.405 135 M N -0.648 118.890 119.600 -0.104 0.000 2.200 135 M HA -0.073 4.407 4.480 0.000 0.000 0.265 135 M C 2.413 178.864 176.300 0.253 0.000 1.066 135 M CA 1.393 56.745 55.300 0.086 0.000 1.127 135 M CB -0.482 32.150 32.600 0.052 0.000 1.379 135 M HN 0.356 nan 8.290 nan 0.000 0.420 136 A N -0.109 122.844 122.820 0.223 0.000 1.902 136 A HA -0.142 4.178 4.320 0.000 0.000 0.217 136 A C 2.290 179.863 177.584 -0.019 0.000 1.181 136 A CA 2.111 54.144 52.037 -0.007 0.000 0.623 136 A CB -0.840 18.076 19.000 -0.140 0.000 0.818 136 A HN 0.424 nan 8.150 nan 0.000 0.443 137 S N -0.244 115.434 115.700 -0.036 0.000 2.370 137 S HA -0.243 4.227 4.470 0.000 0.000 0.226 137 S C 2.089 176.755 174.600 0.110 0.000 1.033 137 S CA 1.712 59.926 58.200 0.025 0.000 1.011 137 S CB -0.355 62.852 63.200 0.011 0.000 0.852 137 S HN 0.710 nan 8.310 nan 0.000 0.457 138 Q N 0.466 120.348 119.800 0.136 0.000 2.084 138 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 138 Q C 2.476 178.518 176.000 0.071 0.000 0.978 138 Q CA 1.440 57.335 55.803 0.154 0.000 0.844 138 Q CB -0.290 28.554 28.738 0.177 0.000 0.898 138 Q HN 0.503 nan 8.270 nan 0.000 0.426 139 S N 0.449 116.199 115.700 0.084 0.000 2.368 139 S HA -0.114 4.356 4.470 0.000 0.000 0.225 139 S C 1.891 176.490 174.600 -0.003 0.000 1.030 139 S CA 0.865 59.104 58.200 0.065 0.000 0.999 139 S CB -0.150 63.110 63.200 0.100 0.000 0.844 139 S HN 0.289 nan 8.310 nan 0.000 0.459 140 L N 0.612 121.834 121.223 -0.002 0.000 2.046 140 L HA -0.086 4.254 4.340 0.000 0.000 0.208 140 L C 2.750 179.607 176.870 -0.021 0.000 1.077 140 L CA 1.452 56.286 54.840 -0.011 0.000 0.747 140 L CB -0.487 41.567 42.059 -0.008 0.000 0.896 140 L HN 0.375 nan 8.230 nan 0.000 0.432 141 M N -1.289 118.306 119.600 -0.007 0.000 2.149 141 M HA -0.234 4.246 4.480 0.000 0.000 0.261 141 M C 2.176 178.428 176.300 -0.080 0.000 1.064 141 M CA 1.359 56.648 55.300 -0.018 0.000 1.102 141 M CB -0.564 32.049 32.600 0.022 0.000 1.369 141 M HN 0.359 nan 8.290 nan 0.000 0.408 142 C N 0.261 119.457 119.300 -0.173 0.000 2.522 142 C HA 0.187 4.647 4.460 0.000 0.000 0.271 142 C C 1.784 176.582 174.990 -0.319 0.000 1.425 142 C CA 0.485 59.289 59.018 -0.357 0.000 1.751 142 C CB -1.580 25.675 27.740 -0.807 0.000 1.775 142 C HN 0.862 nan 8.230 nan 0.000 0.557 143 G N 0.092 108.805 108.800 -0.146 0.000 2.168 143 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 143 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 143 G C 0.343 175.293 174.900 0.083 0.000 0.997 143 G CA 0.787 45.870 45.100 -0.027 0.000 0.708 143 G HN 0.752 nan 8.290 nan 0.000 0.520 144 H N -0.830 118.248 119.070 0.013 0.000 2.502 144 H HA 0.143 4.699 4.556 0.000 0.000 0.283 144 H C 1.215 176.543 175.328 0.000 0.000 1.015 144 H CA 1.049 57.104 56.048 0.012 0.000 1.298 144 H CB 0.285 30.061 29.762 0.024 0.000 1.411 144 H HN 0.391 nan 8.280 nan 0.000 0.556 145 Q N 0.098 119.959 119.800 0.101 0.000 2.501 145 Q HA 0.055 4.395 4.340 0.000 0.000 0.288 145 Q C -0.363 175.643 176.000 0.011 0.000 1.051 145 Q CA -0.312 55.511 55.803 0.034 0.000 0.788 145 Q CB 2.080 30.814 28.738 -0.006 0.000 1.469 145 Q HN 0.336 nan 8.270 nan 0.000 0.416 146 D N -1.334 119.065 120.400 -0.002 0.000 2.454 146 D HA 0.121 4.761 4.640 0.000 0.000 0.219 146 D C 0.130 176.419 176.300 -0.018 0.000 1.081 146 D CA 0.296 54.292 54.000 -0.007 0.000 0.867 146 D CB 0.885 41.684 40.800 -0.002 0.000 1.054 146 D HN 0.134 nan 8.370 nan 0.000 0.500 147 V N 1.160 121.058 119.914 -0.027 0.000 2.623 147 V HA 0.487 4.607 4.120 0.000 0.000 0.304 147 V C -0.528 175.531 176.094 -0.057 0.000 1.054 147 V CA -0.559 61.720 62.300 -0.035 0.000 0.882 147 V CB 1.865 33.673 31.823 -0.026 0.000 1.002 147 V HN 0.070 nan 8.190 nan 0.000 0.424 148 M N 4.074 123.630 119.600 -0.074 0.000 2.619 148 M HA 0.729 5.209 4.480 0.000 0.000 0.297 148 M C -0.889 175.358 176.300 -0.089 0.000 1.229 148 M CA -1.056 54.177 55.300 -0.113 0.000 0.860 148 M CB 2.740 35.223 32.600 -0.195 0.000 1.741 148 M HN 0.544 nan 8.290 nan 0.000 0.462 149 V N -0.377 119.482 119.914 -0.093 0.000 2.483 149 V HA 1.037 5.157 4.120 0.000 0.000 0.295 149 V C -0.694 175.364 176.094 -0.061 0.000 1.035 149 V CA -0.508 61.758 62.300 -0.057 0.000 0.896 149 V CB 1.091 32.898 31.823 -0.027 0.000 0.986 149 V HN 0.939 nan 8.190 nan 0.000 0.447 150 A N 2.709 125.513 122.820 -0.027 0.000 2.515 150 A HA 1.082 5.402 4.320 0.000 0.000 0.298 150 A C 0.071 177.669 177.584 0.024 0.000 1.059 150 A CA 0.033 52.075 52.037 0.009 0.000 0.698 150 A CB 1.763 20.762 19.000 -0.000 0.000 1.289 150 A HN 2.204 nan 8.150 nan 0.000 0.404 151 G N -0.598 108.227 108.800 0.042 0.000 2.435 151 G HA2 0.735 4.696 3.960 0.000 0.000 0.228 151 G HA3 0.735 4.696 3.960 0.000 0.000 0.228 151 G C -0.285 174.639 174.900 0.039 0.000 1.198 151 G CA 0.442 45.564 45.100 0.037 0.000 0.948 151 G HN 2.040 nan 8.290 nan 0.000 0.487 152 G N -0.685 108.136 108.800 0.035 0.000 2.698 152 G HA2 0.750 4.711 3.960 0.000 0.000 0.293 152 G HA3 0.750 4.711 3.960 0.000 0.000 0.293 152 G C -0.800 174.115 174.900 0.025 0.000 1.437 152 G CA 0.045 45.162 45.100 0.028 0.000 0.852 152 G HN 1.532 nan 8.290 nan 0.000 0.499 153 M N -0.343 119.266 119.600 0.015 0.000 2.465 153 M HA 0.903 5.383 4.480 0.000 0.000 0.284 153 M C -1.824 174.477 176.300 0.001 0.000 1.212 153 M CA -0.941 54.366 55.300 0.012 0.000 0.910 153 M CB 2.766 35.374 32.600 0.014 0.000 1.725 153 M HN 0.479 nan 8.290 nan 0.000 0.477 154 E N 0.776 120.976 120.200 -0.000 0.000 2.354 154 E HA 0.497 4.848 4.350 0.000 0.000 0.283 154 E C -1.942 174.659 176.600 0.002 0.000 0.938 154 E CA -0.189 56.205 56.400 -0.010 0.000 0.777 154 E CB 2.538 32.219 29.700 -0.033 0.000 1.222 154 E HN 0.717 nan 8.360 nan 0.000 0.423 155 S N 4.892 120.594 115.700 0.005 0.000 2.406 155 S HA 0.288 4.759 4.470 0.000 0.000 0.224 155 S C 0.609 175.230 174.600 0.036 0.000 1.426 155 S CA -0.367 57.843 58.200 0.017 0.000 1.179 155 S CB 0.091 63.295 63.200 0.006 0.000 1.042 155 S HN 0.703 nan 8.310 nan 0.000 0.479 156 M N 1.908 121.553 119.600 0.075 0.000 2.296 156 M HA -0.039 4.441 4.480 0.000 0.000 0.265 156 M C 2.187 178.643 176.300 0.259 0.000 1.064 156 M CA 0.994 56.376 55.300 0.136 0.000 1.109 156 M CB -0.349 32.320 32.600 0.114 0.000 1.396 156 M HN 0.549 nan 8.290 nan 0.000 0.430 157 S N 0.948 116.745 115.700 0.161 0.000 2.402 157 S HA -0.101 4.369 4.470 0.000 0.000 0.233 157 S C 1.388 175.946 174.600 -0.070 0.000 1.030 157 S CA 1.141 59.285 58.200 -0.093 0.000 1.003 157 S CB -0.352 62.748 63.200 -0.166 0.000 0.813 157 S HN 0.507 nan 8.310 nan 0.000 0.477 158 N N 0.858 119.550 118.700 -0.014 0.000 2.230 158 N HA 0.152 4.892 4.740 0.000 0.000 0.202 158 N C -0.459 175.043 175.510 -0.013 0.000 1.119 158 N CA 0.073 53.112 53.050 -0.020 0.000 0.851 158 N CB 0.521 38.997 38.487 -0.017 0.000 0.990 158 N HN 0.159 nan 8.380 nan 0.000 0.497 159 V N 4.377 124.287 119.914 -0.006 0.000 2.529 159 V HA 0.103 4.223 4.120 0.000 0.000 0.292 159 V C -1.480 174.557 176.094 -0.095 0.000 1.028 159 V CA -0.731 61.545 62.300 -0.039 0.000 1.074 159 V CB 0.782 32.582 31.823 -0.037 0.000 0.958 159 V HN 0.134 nan 8.190 nan 0.000 0.481 160 P HA 0.356 nan 4.420 nan 0.000 0.284 160 P C -1.215 175.973 177.300 -0.186 0.000 1.292 160 P CA -0.580 62.476 63.100 -0.074 0.000 0.800 160 P CB 0.780 32.488 31.700 0.014 0.000 1.188 161 Y N -1.109 119.205 120.300 0.024 0.000 2.354 161 Y HA 0.405 4.955 4.550 0.000 0.000 0.322 161 Y C 0.829 176.736 175.900 0.012 0.000 1.253 161 Y CA -0.427 57.685 58.100 0.021 0.000 1.272 161 Y CB 1.044 39.516 38.460 0.021 0.000 1.255 161 Y HN 0.115 nan 8.280 nan 0.000 0.500 162 V N 0.652 120.663 119.914 0.163 0.000 2.769 162 V HA 0.653 4.774 4.120 0.000 0.000 0.312 162 V C -0.658 175.484 176.094 0.080 0.000 1.061 162 V CA -1.184 61.170 62.300 0.091 0.000 0.931 162 V CB 1.894 33.746 31.823 0.048 0.000 1.010 162 V HN 0.867 nan 8.190 nan 0.000 0.433 163 M N 3.482 123.114 119.600 0.053 0.000 2.383 163 M HA 0.578 5.058 4.480 0.000 0.000 0.325 163 M C -0.627 175.689 176.300 0.026 0.000 1.092 163 M CA -0.487 54.835 55.300 0.036 0.000 0.961 163 M CB 1.608 34.224 32.600 0.027 0.000 1.672 163 M HN 0.867 nan 8.290 nan 0.000 0.438 164 N N 3.400 122.113 118.700 0.021 0.000 2.441 164 N HA 0.102 4.842 4.740 0.000 0.000 0.251 164 N C -0.664 174.855 175.510 0.014 0.000 1.242 164 N CA 0.108 53.168 53.050 0.016 0.000 0.898 164 N CB 0.584 39.080 38.487 0.015 0.000 1.100 164 N HN 0.622 nan 8.380 nan 0.000 0.443 165 R N 0.674 121.182 120.500 0.012 0.000 2.389 165 R HA 0.457 4.797 4.340 0.000 0.000 0.295 165 R C 0.431 176.738 176.300 0.011 0.000 1.075 165 R CA 0.190 56.297 56.100 0.011 0.000 1.005 165 R CB -0.065 30.241 30.300 0.009 0.000 0.987 165 R HN 0.758 nan 8.270 nan 0.000 0.452 166 G N 1.388 110.195 108.800 0.011 0.000 2.320 166 G HA2 -0.106 3.854 3.960 0.000 0.000 0.274 166 G HA3 -0.106 3.854 3.960 0.000 0.000 0.274 166 G C -1.391 173.517 174.900 0.014 0.000 1.324 166 G CA -0.818 44.289 45.100 0.012 0.000 0.957 166 G HN 0.553 nan 8.290 nan 0.000 0.481 167 S N 0.681 116.391 115.700 0.016 0.000 2.548 167 S HA 0.533 5.003 4.470 0.000 0.000 0.277 167 S C 0.860 175.474 174.600 0.023 0.000 1.315 167 S CA 0.422 58.634 58.200 0.020 0.000 1.050 167 S CB 0.968 64.181 63.200 0.022 0.000 0.918 167 S HN 1.416 nan 8.310 nan 0.000 0.497 168 T N 2.122 116.691 114.554 0.024 0.000 2.817 168 T HA 0.349 4.699 4.350 0.000 0.000 0.295 168 T C -2.490 172.233 174.700 0.038 0.000 0.958 168 T CA -1.403 60.710 62.100 0.023 0.000 1.157 168 T CB -0.282 68.596 68.868 0.017 0.000 0.898 168 T HN 0.234 nan 8.240 nan 0.000 0.536 169 P HA 0.188 nan 4.420 nan 0.000 0.275 169 P C -0.731 176.615 177.300 0.077 0.000 1.228 169 P CA -0.749 62.387 63.100 0.061 0.000 0.786 169 P CB 0.233 31.959 31.700 0.044 0.000 0.927 170 Y N 1.571 121.872 120.300 0.002 0.000 2.620 170 Y HA 0.305 4.855 4.550 0.000 0.000 0.330 170 Y C 1.607 177.508 175.900 0.002 0.000 1.186 170 Y CA 1.943 60.044 58.100 0.002 0.000 1.467 170 Y CB -0.004 38.457 38.460 0.002 0.000 1.262 170 Y HN 0.802 nan 8.280 nan 0.000 0.550 171 G N 2.248 110.642 108.800 -0.677 0.000 2.213 171 G HA2 0.109 4.069 3.960 0.000 0.000 0.226 171 G HA3 0.109 4.069 3.960 0.000 0.000 0.226 171 G C 0.276 175.041 174.900 -0.224 0.000 0.992 171 G CA -0.227 44.596 45.100 -0.462 0.000 0.632 171 G HN 2.011 nan 8.290 nan 0.000 0.511 172 G N -2.279 106.428 108.800 -0.156 0.000 2.333 172 G HA2 0.507 4.467 3.960 0.000 0.000 0.330 172 G HA3 0.507 4.467 3.960 0.000 0.000 0.330 172 G C -1.296 173.574 174.900 -0.049 0.000 1.465 172 G CA 0.193 45.237 45.100 -0.094 0.000 0.996 172 G HN 1.348 nan 8.290 nan 0.000 0.655 173 V N 0.780 120.672 119.914 -0.037 0.000 2.540 173 V HA 0.577 4.698 4.120 0.000 0.000 0.302 173 V C 0.182 176.267 176.094 -0.015 0.000 1.035 173 V CA -0.839 61.450 62.300 -0.019 0.000 0.873 173 V CB 1.862 33.675 31.823 -0.016 0.000 0.992 173 V HN 0.729 nan 8.190 nan 0.000 0.428 174 K N 4.478 124.877 120.400 -0.002 0.000 2.201 174 K HA 0.555 4.875 4.320 0.000 0.000 0.278 174 K C -1.114 175.496 176.600 0.017 0.000 1.027 174 K CA -0.484 55.807 56.287 0.007 0.000 0.909 174 K CB 1.136 33.646 32.500 0.016 0.000 1.062 174 K HN 0.378 nan 8.250 nan 0.000 0.465 175 L N 3.914 125.148 121.223 0.019 0.000 2.295 175 L HA 0.290 4.630 4.340 0.000 0.000 0.281 175 L C -0.099 176.846 176.870 0.125 0.000 1.018 175 L CA -0.222 54.648 54.840 0.049 0.000 0.841 175 L CB 1.267 43.315 42.059 -0.017 0.000 1.218 175 L HN 0.694 nan 8.230 nan 0.000 0.424 176 E N 1.802 122.088 120.200 0.142 0.000 2.319 176 E HA 0.123 4.473 4.350 0.000 0.000 0.268 176 E C -0.640 176.092 176.600 0.219 0.000 1.050 176 E CA -0.561 55.930 56.400 0.151 0.000 0.878 176 E CB 1.697 31.443 29.700 0.077 0.000 1.066 176 E HN 0.332 nan 8.360 nan 0.000 0.406 177 D N 2.536 123.028 120.400 0.154 0.000 2.317 177 D HA 0.078 4.718 4.640 0.000 0.000 0.234 177 D C 0.822 177.070 176.300 -0.086 0.000 1.112 177 D CA -0.094 53.877 54.000 -0.048 0.000 0.840 177 D CB 0.990 41.786 40.800 -0.006 0.000 1.078 177 D HN 0.433 nan 8.370 nan 0.000 0.486 178 L N 3.977 125.119 121.223 -0.135 0.000 2.191 178 L HA -0.162 4.178 4.340 0.000 0.000 0.212 178 L C 2.263 179.078 176.870 -0.092 0.000 1.103 178 L CA 0.653 55.440 54.840 -0.089 0.000 0.769 178 L CB -0.177 41.835 42.059 -0.078 0.000 0.908 178 L HN 0.559 nan 8.230 nan 0.000 0.438 179 I N -0.902 119.600 120.570 -0.112 0.000 2.127 179 I HA -0.298 3.872 4.170 0.000 0.000 0.241 179 I C 2.436 178.501 176.117 -0.087 0.000 1.075 179 I CA 1.314 62.554 61.300 -0.099 0.000 1.334 179 I CB -0.375 37.560 38.000 -0.107 0.000 1.040 179 I HN 0.022 nan 8.210 nan 0.000 0.405 180 V N 0.776 120.657 119.914 -0.056 0.000 2.307 180 V HA -0.283 3.837 4.120 0.000 0.000 0.245 180 V C 2.505 178.566 176.094 -0.054 0.000 1.045 180 V CA 1.984 64.266 62.300 -0.029 0.000 1.024 180 V CB -0.679 31.168 31.823 0.040 0.000 0.651 180 V HN 0.393 nan 8.190 nan 0.000 0.449 181 K N -0.284 120.091 120.400 -0.042 0.000 2.025 181 K HA -0.185 4.135 4.320 0.000 0.000 0.207 181 K C 1.737 178.296 176.600 -0.068 0.000 1.049 181 K CA 1.950 58.211 56.287 -0.043 0.000 0.933 181 K CB -0.094 32.391 32.500 -0.024 0.000 0.714 181 K HN 0.424 nan 8.250 nan 0.000 0.438 182 D N -1.221 119.136 120.400 -0.072 0.000 2.277 182 D HA 0.026 4.666 4.640 0.000 0.000 0.209 182 D C 1.663 177.904 176.300 -0.099 0.000 0.970 182 D CA 0.932 54.885 54.000 -0.079 0.000 0.874 182 D CB 0.064 40.825 40.800 -0.065 0.000 0.982 182 D HN 0.398 nan 8.370 nan 0.000 0.504 183 G N 0.121 108.855 108.800 -0.111 0.000 2.408 183 G HA2 -0.000 3.960 3.960 0.000 0.000 0.213 183 G HA3 -0.000 3.960 3.960 0.000 0.000 0.213 183 G C 1.329 176.125 174.900 -0.174 0.000 1.177 183 G CA 0.125 45.144 45.100 -0.136 0.000 0.802 183 G HN 0.224 nan 8.290 nan 0.000 0.533 184 L N 0.564 121.664 121.223 -0.206 0.000 2.858 184 L HA 0.280 4.620 4.340 0.000 0.000 0.251 184 L C -0.003 176.632 176.870 -0.393 0.000 1.149 184 L CA 0.022 54.653 54.840 -0.348 0.000 0.955 184 L CB 1.011 42.791 42.059 -0.466 0.000 1.289 184 L HN -0.050 nan 8.230 nan 0.000 0.542 185 T N -0.167 114.255 114.554 -0.220 0.000 2.771 185 T HA 0.173 4.523 4.350 0.000 0.000 0.281 185 T C -0.593 174.041 174.700 -0.110 0.000 0.982 185 T CA -0.371 61.643 62.100 -0.143 0.000 0.978 185 T CB 1.982 70.799 68.868 -0.086 0.000 0.930 185 T HN -0.026 nan 8.240 nan 0.000 0.447 186 D N 2.473 122.838 120.400 -0.058 0.000 2.383 186 D HA 0.143 4.783 4.640 0.000 0.000 0.252 186 D C 1.268 177.486 176.300 -0.137 0.000 1.166 186 D CA -0.198 53.781 54.000 -0.035 0.000 0.879 186 D CB 0.894 41.746 40.800 0.087 0.000 1.164 186 D HN 0.156 nan 8.370 nan 0.000 0.462 187 V N 4.038 123.739 119.914 -0.357 0.000 2.343 187 V HA -0.279 3.841 4.120 0.000 0.000 0.247 187 V C 1.294 177.084 176.094 -0.506 0.000 1.051 187 V CA 1.635 63.591 62.300 -0.574 0.000 1.036 187 V CB -0.866 30.394 31.823 -0.938 0.000 0.654 187 V HN 0.685 nan 8.190 nan 0.000 0.451 188 Y N 0.258 120.568 120.300 0.016 0.000 2.314 188 Y HA 0.034 4.584 4.550 0.000 0.000 0.294 188 Y C 2.218 178.129 175.900 0.019 0.000 1.119 188 Y CA 1.212 59.322 58.100 0.017 0.000 1.179 188 Y CB -0.602 37.870 38.460 0.019 0.000 1.025 188 Y HN 0.300 nan 8.280 nan 0.000 0.541 189 N N -0.165 118.619 118.700 0.140 0.000 2.356 189 N HA 0.036 4.776 4.740 0.000 0.000 0.178 189 N C -0.302 175.239 175.510 0.052 0.000 1.075 189 N CA 0.161 53.268 53.050 0.095 0.000 0.889 189 N CB 0.098 38.646 38.487 0.101 0.000 0.999 189 N HN -0.027 nan 8.380 nan 0.000 0.464 190 K N 0.563 120.975 120.400 0.021 0.000 3.150 190 K HA -0.160 4.160 4.320 0.000 0.000 0.267 190 K C -0.871 175.752 176.600 0.038 0.000 1.028 190 K CA 0.516 56.810 56.287 0.011 0.000 0.753 190 K CB -2.040 30.467 32.500 0.012 0.000 1.288 190 K HN 0.464 nan 8.250 nan 0.000 0.473 191 I N -4.256 116.344 120.570 0.050 0.000 3.074 191 I HA 0.438 4.608 4.170 0.000 0.000 0.310 191 I C 0.502 176.678 176.117 0.098 0.000 1.153 191 I CA -1.329 60.021 61.300 0.084 0.000 0.993 191 I CB 1.723 39.768 38.000 0.076 0.000 1.237 191 I HN -0.001 nan 8.210 nan 0.000 0.443 192 H N 3.868 122.962 119.070 0.041 0.000 2.771 192 H HA 0.181 4.738 4.556 0.000 0.000 0.364 192 H C 0.808 176.108 175.328 -0.047 0.000 1.133 192 H CA 0.127 56.183 56.048 0.013 0.000 1.423 192 H CB 1.386 31.184 29.762 0.060 0.000 1.425 192 H HN 0.691 nan 8.280 nan 0.000 0.606 193 M N 3.073 122.651 119.600 -0.036 0.000 2.143 193 M HA -0.153 4.327 4.480 0.000 0.000 0.258 193 M C 2.294 178.611 176.300 0.029 0.000 1.071 193 M CA 1.641 57.069 55.300 0.214 0.000 1.088 193 M CB -1.552 31.199 32.600 0.251 0.000 1.360 193 M HN 0.779 nan 8.290 nan 0.000 0.404 194 G N -0.728 107.913 108.800 -0.265 0.000 2.432 194 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 194 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 194 G C 1.713 176.172 174.900 -0.734 0.000 1.135 194 G CA 1.090 45.425 45.100 -1.275 0.000 0.767 194 G HN 0.495 nan 8.290 nan 0.000 0.550 195 S N -0.345 115.143 115.700 -0.353 0.000 2.406 195 S HA -0.122 4.348 4.470 0.000 0.000 0.228 195 S C 2.406 176.918 174.600 -0.147 0.000 1.020 195 S CA 0.986 59.114 58.200 -0.121 0.000 0.965 195 S CB -0.342 62.870 63.200 0.019 0.000 0.798 195 S HN 0.533 nan 8.310 nan 0.000 0.488 196 C N 1.877 121.089 119.300 -0.147 0.000 2.425 196 C HA 0.024 4.484 4.460 0.000 0.000 0.277 196 C C 3.028 177.781 174.990 -0.394 0.000 1.280 196 C CA 0.448 59.346 59.018 -0.202 0.000 1.744 196 C CB -1.527 26.163 27.740 -0.082 0.000 1.989 196 C HN 0.674 nan 8.230 nan 0.000 0.491 197 A N 0.644 123.150 122.820 -0.523 0.000 1.902 197 A HA -0.159 4.161 4.320 0.000 0.000 0.217 197 A C 2.127 179.506 177.584 -0.342 0.000 1.181 197 A CA 1.503 53.201 52.037 -0.565 0.000 0.623 197 A CB -0.458 17.968 19.000 -0.956 0.000 0.818 197 A HN 0.592 nan 8.150 nan 0.000 0.443 198 E N 0.123 120.161 120.200 -0.269 0.000 2.085 198 E HA -0.217 4.133 4.350 0.000 0.000 0.194 198 E C 1.887 178.415 176.600 -0.121 0.000 0.994 198 E CA 1.101 57.415 56.400 -0.143 0.000 0.801 198 E CB -0.556 29.099 29.700 -0.076 0.000 0.743 198 E HN 0.741 nan 8.360 nan 0.000 0.453 199 N N 0.345 118.964 118.700 -0.135 0.000 2.069 199 N HA -0.141 4.599 4.740 0.000 0.000 0.191 199 N C 1.659 177.097 175.510 -0.120 0.000 1.031 199 N CA 1.850 54.834 53.050 -0.111 0.000 0.852 199 N CB 0.070 38.492 38.487 -0.109 0.000 1.018 199 N HN 0.057 nan 8.380 nan 0.000 0.423 200 T N 0.718 115.170 114.554 -0.170 0.000 2.788 200 T HA -0.015 4.335 4.350 0.000 0.000 0.268 200 T C 1.915 176.544 174.700 -0.119 0.000 1.044 200 T CA 1.116 63.123 62.100 -0.154 0.000 1.139 200 T CB -0.312 68.431 68.868 -0.209 0.000 0.867 200 T HN 0.421 nan 8.240 nan 0.000 0.454 201 A N 1.720 124.468 122.820 -0.120 0.000 1.933 201 A HA -0.137 4.183 4.320 0.000 0.000 0.218 201 A C 2.263 179.809 177.584 -0.063 0.000 1.175 201 A CA 1.531 53.517 52.037 -0.085 0.000 0.628 201 A CB -0.388 18.566 19.000 -0.077 0.000 0.814 201 A HN 0.440 nan 8.150 nan 0.000 0.444 202 K N -0.201 120.162 120.400 -0.061 0.000 2.002 202 K HA -0.124 4.197 4.320 0.000 0.000 0.209 202 K C 2.091 178.665 176.600 -0.043 0.000 1.048 202 K CA 1.668 57.928 56.287 -0.045 0.000 0.930 202 K CB -0.199 32.277 32.500 -0.041 0.000 0.714 202 K HN 0.404 nan 8.250 nan 0.000 0.438 203 K N 0.591 120.960 120.400 -0.051 0.000 2.097 203 K HA -0.051 4.270 4.320 0.000 0.000 0.205 203 K C 1.802 178.377 176.600 -0.042 0.000 1.050 203 K CA 0.925 57.186 56.287 -0.043 0.000 0.938 203 K CB 0.056 32.528 32.500 -0.046 0.000 0.718 203 K HN 0.133 nan 8.250 nan 0.000 0.442 204 L N 0.442 121.633 121.223 -0.052 0.000 2.607 204 L HA 0.104 4.444 4.340 0.000 0.000 0.228 204 L C -0.673 176.170 176.870 -0.045 0.000 1.123 204 L CA -0.129 54.680 54.840 -0.051 0.000 0.890 204 L CB -0.473 41.547 42.059 -0.065 0.000 1.103 204 L HN 0.267 nan 8.230 nan 0.000 0.468 205 N N 1.051 119.727 118.700 -0.041 0.000 2.696 205 N HA -0.185 4.555 4.740 0.000 0.000 0.256 205 N C -0.654 174.836 175.510 -0.033 0.000 1.031 205 N CA 0.232 53.263 53.050 -0.033 0.000 0.730 205 N CB -1.079 37.392 38.487 -0.027 0.000 0.894 205 N HN 0.278 nan 8.380 nan 0.000 0.544 206 I N 0.537 121.084 120.570 -0.039 0.000 2.354 206 I HA 0.507 4.677 4.170 0.000 0.000 0.286 206 I C 0.784 176.888 176.117 -0.023 0.000 1.007 206 I CA -0.596 60.683 61.300 -0.035 0.000 1.167 206 I CB 1.216 39.185 38.000 -0.051 0.000 1.320 206 I HN 0.285 nan 8.210 nan 0.000 0.458 207 A N 5.355 128.168 122.820 -0.011 0.000 2.272 207 A HA 0.410 4.730 4.320 0.000 0.000 0.275 207 A C 1.349 178.938 177.584 0.009 0.000 1.096 207 A CA -0.396 51.639 52.037 -0.003 0.000 0.822 207 A CB 0.555 19.554 19.000 -0.001 0.000 1.088 207 A HN 0.848 nan 8.150 nan 0.000 0.495 208 R N 0.670 121.178 120.500 0.014 0.000 2.091 208 R HA -0.195 4.145 4.340 0.000 0.000 0.238 208 R C 1.648 177.967 176.300 0.031 0.000 1.136 208 R CA 2.722 58.838 56.100 0.027 0.000 0.959 208 R CB -0.533 29.781 30.300 0.024 0.000 0.856 208 R HN 0.887 nan 8.270 nan 0.000 0.437 209 N N 0.580 119.293 118.700 0.021 0.000 2.188 209 N HA -0.192 4.548 4.740 0.000 0.000 0.184 209 N C 1.264 176.790 175.510 0.026 0.000 1.018 209 N CA 1.991 55.053 53.050 0.019 0.000 0.858 209 N CB -0.546 37.947 38.487 0.011 0.000 0.989 209 N HN 0.524 nan 8.380 nan 0.000 0.426 210 E N 0.499 120.715 120.200 0.027 0.000 2.085 210 E HA -0.174 4.176 4.350 0.000 0.000 0.194 210 E C 2.110 178.754 176.600 0.073 0.000 0.994 210 E CA 1.317 57.740 56.400 0.038 0.000 0.801 210 E CB -0.153 29.560 29.700 0.021 0.000 0.743 210 E HN 0.561 nan 8.360 nan 0.000 0.453 211 Q N 0.456 120.298 119.800 0.070 0.000 2.079 211 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 211 Q C 1.712 177.797 176.000 0.141 0.000 0.974 211 Q CA 1.165 57.034 55.803 0.109 0.000 0.840 211 Q CB 0.041 28.831 28.738 0.088 0.000 0.898 211 Q HN 0.225 nan 8.270 nan 0.000 0.430 212 D N 0.602 121.058 120.400 0.092 0.000 2.117 212 D HA -0.134 4.506 4.640 0.000 0.000 0.197 212 D C 1.785 178.102 176.300 0.030 0.000 0.987 212 D CA 1.379 55.419 54.000 0.066 0.000 0.829 212 D CB -0.226 40.595 40.800 0.035 0.000 0.961 212 D HN 0.256 nan 8.370 nan 0.000 0.460 213 A N 0.005 122.841 122.820 0.026 0.000 1.902 213 A HA -0.231 4.089 4.320 0.000 0.000 0.217 213 A C 2.219 179.801 177.584 -0.004 0.000 1.181 213 A CA 1.376 53.406 52.037 -0.012 0.000 0.623 213 A CB -1.130 17.875 19.000 0.008 0.000 0.818 213 A HN 0.356 nan 8.150 nan 0.000 0.443 214 Y N 0.557 120.852 120.300 -0.008 0.000 2.181 214 Y HA -0.118 4.432 4.550 0.000 0.000 0.288 214 Y C 2.649 178.565 175.900 0.026 0.000 1.146 214 Y CA 1.406 59.510 58.100 0.006 0.000 1.164 214 Y CB -0.413 38.056 38.460 0.015 0.000 0.982 214 Y HN 0.318 nan 8.280 nan 0.000 0.515 215 A N 0.292 123.195 122.820 0.138 0.000 1.877 215 A HA -0.166 4.155 4.320 0.000 0.000 0.216 215 A C 2.280 179.937 177.584 0.122 0.000 1.186 215 A CA 1.882 54.022 52.037 0.171 0.000 0.620 215 A CB -1.121 18.035 19.000 0.260 0.000 0.822 215 A HN 0.567 nan 8.150 nan 0.000 0.443 216 I N 0.154 120.683 120.570 -0.069 0.000 2.208 216 I HA -0.306 3.864 4.170 0.000 0.000 0.245 216 I C 2.431 178.422 176.117 -0.211 0.000 1.097 216 I CA 1.804 62.884 61.300 -0.366 0.000 1.363 216 I CB -0.421 37.165 38.000 -0.690 0.000 1.051 216 I HN 0.593 nan 8.210 nan 0.000 0.413 217 N N 0.142 118.713 118.700 -0.216 0.000 2.120 217 N HA -0.238 4.502 4.740 0.000 0.000 0.188 217 N C 1.944 177.339 175.510 -0.191 0.000 1.024 217 N CA 1.877 54.799 53.050 -0.214 0.000 0.852 217 N CB -0.138 38.163 38.487 -0.310 0.000 1.003 217 N HN 0.177 nan 8.380 nan 0.000 0.424 218 S N -1.247 114.280 115.700 -0.289 0.000 2.348 218 S HA -0.162 4.308 4.470 0.000 0.000 0.221 218 S C 1.746 176.317 174.600 -0.048 0.000 1.033 218 S CA 1.110 59.185 58.200 -0.209 0.000 1.010 218 S CB -0.718 62.346 63.200 -0.226 0.000 0.891 218 S HN 0.507 nan 8.310 nan 0.000 0.442 219 Y N 1.902 122.258 120.300 0.093 0.000 2.165 219 Y HA -0.124 4.426 4.550 0.000 0.000 0.286 219 Y C 3.021 179.076 175.900 0.259 0.000 1.155 219 Y CA 1.917 60.165 58.100 0.247 0.000 1.164 219 Y CB -1.106 37.618 38.460 0.439 0.000 0.978 219 Y HN 0.287 nan 8.280 nan 0.000 0.513 220 T N -0.308 114.478 114.554 0.386 0.000 2.708 220 T HA -0.179 4.171 4.350 0.000 0.000 0.266 220 T C 1.942 176.733 174.700 0.153 0.000 1.037 220 T CA 1.559 63.829 62.100 0.283 0.000 1.146 220 T CB -0.202 68.783 68.868 0.195 0.000 0.865 220 T HN 0.287 nan 8.240 nan 0.000 0.435 221 R N 0.752 121.299 120.500 0.079 0.000 2.092 221 R HA 0.026 4.366 4.340 0.000 0.000 0.231 221 R C 2.949 179.268 176.300 0.032 0.000 1.119 221 R CA 1.246 57.365 56.100 0.032 0.000 0.970 221 R CB -0.293 30.002 30.300 -0.009 0.000 0.864 221 R HN 0.223 nan 8.270 nan 0.000 0.440 222 S N 0.904 116.625 115.700 0.035 0.000 2.356 222 S HA -0.177 4.293 4.470 0.000 0.000 0.223 222 S C 1.799 176.343 174.600 -0.094 0.000 1.032 222 S CA 1.305 59.504 58.200 -0.002 0.000 1.005 222 S CB -0.099 63.088 63.200 -0.022 0.000 0.867 222 S HN 0.309 nan 8.310 nan 0.000 0.449 223 K N 1.353 121.732 120.400 -0.035 0.000 2.026 223 K HA -0.071 4.249 4.320 0.000 0.000 0.208 223 K C 2.242 178.901 176.600 0.098 0.000 1.048 223 K CA 1.232 57.537 56.287 0.030 0.000 0.929 223 K CB -0.390 32.282 32.500 0.287 0.000 0.713 223 K HN 0.279 nan 8.250 nan 0.000 0.439 224 A N 1.129 124.001 122.820 0.086 0.000 1.908 224 A HA -0.140 4.180 4.320 0.000 0.000 0.218 224 A C 2.343 179.938 177.584 0.019 0.000 1.181 224 A CA 2.052 54.125 52.037 0.061 0.000 0.627 224 A CB -0.845 18.181 19.000 0.044 0.000 0.818 224 A HN 0.521 nan 8.150 nan 0.000 0.445 225 A N -1.772 121.035 122.820 -0.022 0.000 1.898 225 A HA -0.110 4.210 4.320 0.000 0.000 0.216 225 A C 1.983 179.467 177.584 -0.167 0.000 1.181 225 A CA 1.256 53.188 52.037 -0.176 0.000 0.620 225 A CB -0.842 17.986 19.000 -0.288 0.000 0.819 225 A HN 0.733 nan 8.150 nan 0.000 0.442 226 W N 0.141 121.494 121.300 0.088 0.000 2.355 226 W HA -0.110 4.550 4.660 0.000 0.000 0.309 226 W C 2.343 178.912 176.519 0.084 0.000 1.206 226 W CA 1.499 58.932 57.345 0.146 0.000 1.284 226 W CB -0.085 29.363 29.460 -0.019 0.000 1.145 226 W HN 0.414 nan 8.180 nan 0.000 0.502 227 E N -0.507 119.855 120.200 0.271 0.000 2.204 227 E HA -0.137 4.213 4.350 0.000 0.000 0.194 227 E C 2.115 178.775 176.600 0.100 0.000 0.989 227 E CA 1.027 57.538 56.400 0.184 0.000 0.824 227 E CB -0.301 29.489 29.700 0.151 0.000 0.756 227 E HN 0.212 nan 8.360 nan 0.000 0.477 228 A N 0.292 123.133 122.820 0.036 0.000 2.206 228 A HA 0.195 4.516 4.320 0.000 0.000 0.211 228 A C 1.654 179.209 177.584 -0.049 0.000 1.158 228 A CA 0.767 52.792 52.037 -0.021 0.000 0.761 228 A CB -0.342 18.619 19.000 -0.065 0.000 0.801 228 A HN 0.305 nan 8.150 nan 0.000 0.473 229 G N -0.203 108.578 108.800 -0.032 0.000 2.198 229 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 229 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 229 G C 0.612 175.388 174.900 -0.207 0.000 1.042 229 G CA 0.653 45.723 45.100 -0.049 0.000 0.791 229 G HN 0.545 nan 8.290 nan 0.000 0.502 230 K N -1.041 119.098 120.400 -0.436 0.000 2.525 230 K HA 0.216 4.536 4.320 0.000 0.000 0.192 230 K C 0.868 176.986 176.600 -0.804 0.000 1.029 230 K CA 0.555 56.469 56.287 -0.621 0.000 1.029 230 K CB -0.010 32.046 32.500 -0.739 0.000 0.814 230 K HN 0.477 nan 8.250 nan 0.000 0.503 231 F N -1.128 118.565 119.950 -0.428 0.000 2.654 231 F HA 0.232 4.759 4.527 0.000 0.000 0.303 231 F C 1.854 177.484 175.800 -0.284 0.000 1.099 231 F CA -0.581 57.137 58.000 -0.469 0.000 1.270 231 F CB 0.210 38.630 39.000 -0.968 0.000 1.024 231 F HN -0.045 nan 8.300 nan 0.000 0.548 232 G N 0.406 109.154 108.800 -0.086 0.000 2.450 232 G HA2 -0.242 3.719 3.960 0.000 0.000 0.220 232 G HA3 -0.242 3.719 3.960 0.000 0.000 0.220 232 G C 1.595 176.467 174.900 -0.047 0.000 1.130 232 G CA 0.914 46.001 45.100 -0.022 0.000 0.760 232 G HN 0.240 nan 8.290 nan 0.000 0.557 233 N N -0.351 118.266 118.700 -0.137 0.000 2.356 233 N HA 0.038 4.778 4.740 0.000 0.000 0.178 233 N C 1.813 177.108 175.510 -0.358 0.000 1.075 233 N CA 0.472 53.408 53.050 -0.191 0.000 0.889 233 N CB 0.438 38.826 38.487 -0.165 0.000 0.999 233 N HN 0.589 nan 8.380 nan 0.000 0.464 234 E N 0.388 120.354 120.200 -0.390 0.000 2.102 234 E HA 0.049 4.399 4.350 0.000 0.000 0.190 234 E C -0.159 176.418 176.600 -0.038 0.000 0.971 234 E CA 0.379 56.590 56.400 -0.315 0.000 0.821 234 E CB 0.566 30.180 29.700 -0.144 0.000 0.777 234 E HN -0.155 nan 8.360 nan 0.000 0.460 235 V N 3.241 123.172 119.914 0.030 0.000 2.439 235 V HA 0.260 4.381 4.120 0.000 0.000 0.282 235 V C 0.267 176.418 176.094 0.095 0.000 1.039 235 V CA -0.520 61.840 62.300 0.101 0.000 0.913 235 V CB 1.228 33.183 31.823 0.220 0.000 0.983 235 V HN 0.222 nan 8.190 nan 0.000 0.460 236 I N 3.703 124.322 120.570 0.083 0.000 2.493 236 I HA 0.710 4.880 4.170 0.000 0.000 0.298 236 I C -2.550 173.609 176.117 0.070 0.000 0.998 236 I CA -2.562 58.780 61.300 0.070 0.000 1.137 236 I CB 2.116 40.146 38.000 0.051 0.000 1.310 236 I HN 0.362 nan 8.210 nan 0.000 0.445 237 P HA 0.232 nan 4.420 nan 0.000 0.274 237 P C -0.730 176.589 177.300 0.033 0.000 1.231 237 P CA -0.303 62.827 63.100 0.050 0.000 0.790 237 P CB 1.542 33.269 31.700 0.046 0.000 0.951 238 V N 2.340 122.267 119.914 0.022 0.000 2.448 238 V HA 0.284 4.404 4.120 0.000 0.000 0.295 238 V C 0.265 176.363 176.094 0.006 0.000 1.025 238 V CA -0.281 62.027 62.300 0.014 0.000 0.859 238 V CB 1.634 33.463 31.823 0.010 0.000 0.988 238 V HN 0.511 nan 8.190 nan 0.000 0.431 239 T N 4.725 119.282 114.554 0.006 0.000 2.733 239 T HA 0.435 4.785 4.350 0.000 0.000 0.294 239 T C -0.145 174.554 174.700 -0.002 0.000 0.956 239 T CA -0.244 61.856 62.100 0.001 0.000 0.987 239 T CB 1.114 69.984 68.868 0.004 0.000 0.920 239 T HN 0.359 nan 8.240 nan 0.000 0.470 240 V N 4.684 124.594 119.914 -0.007 0.000 2.364 240 V HA 0.375 4.495 4.120 0.000 0.000 0.272 240 V C 0.459 176.548 176.094 -0.009 0.000 1.036 240 V CA -0.605 61.689 62.300 -0.010 0.000 0.880 240 V CB 1.193 33.008 31.823 -0.015 0.000 0.991 240 V HN 0.911 nan 8.190 nan 0.000 0.460 241 T N 4.959 119.508 114.554 -0.008 0.000 2.770 241 T HA 0.622 4.972 4.350 0.000 0.000 0.283 241 T C -0.336 174.358 174.700 -0.009 0.000 0.988 241 T CA -0.338 61.758 62.100 -0.007 0.000 0.957 241 T CB 1.511 70.377 68.868 -0.005 0.000 0.930 241 T HN 0.352 nan 8.240 nan 0.000 0.443 242 V N 3.195 123.103 119.914 -0.010 0.000 2.680 242 V HA 0.482 4.602 4.120 0.000 0.000 0.309 242 V C 0.122 176.211 176.094 -0.009 0.000 1.052 242 V CA -1.254 61.040 62.300 -0.010 0.000 0.908 242 V CB 2.137 33.953 31.823 -0.013 0.000 1.001 242 V HN 0.654 nan 8.190 nan 0.000 0.431 243 K N 2.688 123.083 120.400 -0.008 0.000 2.472 243 K HA 0.379 4.699 4.320 0.000 0.000 0.280 243 K C 1.049 177.645 176.600 -0.007 0.000 1.028 243 K CA 1.358 57.641 56.287 -0.007 0.000 1.045 243 K CB -0.061 32.435 32.500 -0.006 0.000 0.902 243 K HN 1.223 nan 8.250 nan 0.000 0.478 244 G N 2.935 111.731 108.800 -0.007 0.000 2.198 244 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 244 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 244 G C -0.441 174.454 174.900 -0.008 0.000 1.025 244 G CA 0.198 45.294 45.100 -0.007 0.000 0.769 244 G HN 0.513 nan 8.290 nan 0.000 0.507 245 Q N -0.387 119.408 119.800 -0.008 0.000 2.397 245 Q HA 0.520 4.861 4.340 0.000 0.000 0.275 245 Q C -2.335 173.660 176.000 -0.009 0.000 1.090 245 Q CA -1.647 54.150 55.803 -0.009 0.000 0.809 245 Q CB 2.350 31.081 28.738 -0.011 0.000 1.362 245 Q HN 0.284 nan 8.270 nan 0.000 0.431 246 P HA 0.137 nan 4.420 nan 0.000 0.271 246 P C -0.636 176.658 177.300 -0.009 0.000 1.216 246 P CA -0.301 62.794 63.100 -0.008 0.000 0.771 246 P CB 0.635 32.330 31.700 -0.009 0.000 0.864 247 D N 0.972 121.368 120.400 -0.007 0.000 2.472 247 D HA 0.099 4.739 4.640 0.000 0.000 0.237 247 D C -0.133 176.161 176.300 -0.009 0.000 1.141 247 D CA 0.454 54.450 54.000 -0.007 0.000 0.875 247 D CB 0.403 41.201 40.800 -0.004 0.000 1.192 247 D HN -0.008 nan 8.370 nan 0.000 0.450 248 V N 2.798 122.706 119.914 -0.011 0.000 2.444 248 V HA 0.240 4.360 4.120 0.000 0.000 0.294 248 V C -0.009 176.077 176.094 -0.013 0.000 1.022 248 V CA -0.852 61.439 62.300 -0.014 0.000 0.850 248 V CB 1.969 33.780 31.823 -0.020 0.000 0.992 248 V HN 0.224 nan 8.190 nan 0.000 0.426 249 V N 5.957 125.864 119.914 -0.012 0.000 2.383 249 V HA 0.353 4.473 4.120 0.000 0.000 0.275 249 V C -0.004 176.081 176.094 -0.016 0.000 1.036 249 V CA -0.469 61.827 62.300 -0.007 0.000 0.889 249 V CB 1.703 33.526 31.823 -0.000 0.000 0.985 249 V HN 0.618 nan 8.190 nan 0.000 0.459 250 V N 6.750 126.654 119.914 -0.016 0.000 2.333 250 V HA 0.319 4.439 4.120 0.000 0.000 0.274 250 V C 0.858 176.939 176.094 -0.021 0.000 1.028 250 V CA -0.446 61.835 62.300 -0.031 0.000 0.851 250 V CB 1.036 32.840 31.823 -0.032 0.000 1.000 250 V HN 1.037 nan 8.190 nan 0.000 0.456 251 K N 3.534 123.911 120.400 -0.038 0.000 2.391 251 K HA 0.328 4.648 4.320 0.000 0.000 0.197 251 K C 0.351 176.923 176.600 -0.046 0.000 1.087 251 K CA -0.193 56.093 56.287 -0.002 0.000 1.012 251 K CB 0.976 33.491 32.500 0.026 0.000 0.925 251 K HN 0.745 nan 8.250 nan 0.000 0.547 252 E N 0.890 120.946 120.200 -0.239 0.000 2.416 252 E HA 0.234 4.585 4.350 0.000 0.000 0.273 252 E C -1.417 174.867 176.600 -0.526 0.000 0.935 252 E CA -1.035 54.948 56.400 -0.696 0.000 0.784 252 E CB 1.050 30.055 29.700 -1.158 0.000 1.301 252 E HN -0.117 nan 8.360 nan 0.000 0.454 253 D N 1.437 121.458 120.400 -0.631 0.000 2.488 253 D HA -0.058 4.582 4.640 0.000 0.000 0.238 253 D C 0.435 176.617 176.300 -0.196 0.000 1.138 253 D CA 0.531 54.409 54.000 -0.203 0.000 0.873 253 D CB 1.302 42.127 40.800 0.041 0.000 1.183 253 D HN 0.676 nan 8.370 nan 0.000 0.458 254 E N 1.492 121.621 120.200 -0.119 0.000 2.190 254 E HA -0.137 4.213 4.350 0.000 0.000 0.191 254 E C 1.243 177.756 176.600 -0.144 0.000 0.978 254 E CA 0.317 56.624 56.400 -0.155 0.000 0.839 254 E CB 0.292 29.939 29.700 -0.090 0.000 0.787 254 E HN 0.289 nan 8.360 nan 0.000 0.473 255 E N -0.065 120.125 120.200 -0.017 0.000 2.107 255 E HA -0.194 4.157 4.350 0.000 0.000 0.191 255 E C 1.787 178.456 176.600 0.115 0.000 0.982 255 E CA 1.413 57.847 56.400 0.056 0.000 0.809 255 E CB -0.398 29.360 29.700 0.098 0.000 0.756 255 E HN 0.573 nan 8.360 nan 0.000 0.459 256 Y N -0.423 119.926 120.300 0.081 0.000 2.497 256 Y HA 0.111 4.662 4.550 0.000 0.000 0.292 256 Y C 1.374 177.414 175.900 0.233 0.000 1.137 256 Y CA 0.766 58.991 58.100 0.209 0.000 1.285 256 Y CB -0.171 38.376 38.460 0.144 0.000 0.991 256 Y HN -0.132 nan 8.280 nan 0.000 0.556 257 K N 0.717 120.837 120.400 -0.467 0.000 2.400 257 K HA 0.136 4.457 4.320 0.000 0.000 0.194 257 K C 0.340 176.838 176.600 -0.170 0.000 1.033 257 K CA 0.131 56.188 56.287 -0.384 0.000 1.021 257 K CB 0.109 32.300 32.500 -0.515 0.000 0.808 257 K HN 0.241 nan 8.250 nan 0.000 0.505 258 R N 1.491 121.954 120.500 -0.063 0.000 3.657 258 R HA 0.201 4.541 4.340 0.000 0.000 0.220 258 R C -1.022 175.243 176.300 -0.058 0.000 1.548 258 R CA -0.104 55.975 56.100 -0.036 0.000 1.465 258 R CB 0.524 30.836 30.300 0.019 0.000 1.330 258 R HN -0.110 nan 8.270 nan 0.000 0.707 259 V N 0.894 120.702 119.914 -0.177 0.000 3.048 259 V HA 0.292 4.412 4.120 0.000 0.000 0.303 259 V C -1.810 174.126 176.094 -0.264 0.000 1.214 259 V CA -0.800 61.310 62.300 -0.318 0.000 0.984 259 V CB 2.758 34.137 31.823 -0.740 0.000 1.054 259 V HN 0.400 nan 8.190 nan 0.000 0.430 260 D N 4.489 124.784 120.400 -0.175 0.000 2.402 260 D HA 0.329 4.969 4.640 0.000 0.000 0.252 260 D C 0.389 176.708 176.300 0.032 0.000 1.294 260 D CA -0.364 53.564 54.000 -0.121 0.000 0.948 260 D CB 1.122 41.881 40.800 -0.069 0.000 1.202 260 D HN 0.288 nan 8.370 nan 0.000 0.561 261 F N 1.638 121.529 119.950 -0.099 0.000 2.171 261 F HA -0.145 4.382 4.527 0.000 0.000 0.300 261 F C 2.681 178.457 175.800 -0.041 0.000 1.090 261 F CA 1.178 59.135 58.000 -0.072 0.000 1.293 261 F CB -1.139 37.834 39.000 -0.045 0.000 1.013 261 F HN 0.435 nan 8.300 nan 0.000 0.486 262 S N -0.491 115.299 115.700 0.151 0.000 2.442 262 S HA -0.200 4.270 4.470 0.000 0.000 0.236 262 S C 1.973 176.605 174.600 0.053 0.000 1.007 262 S CA 1.169 59.417 58.200 0.080 0.000 0.965 262 S CB -0.469 62.759 63.200 0.046 0.000 0.773 262 S HN 0.462 nan 8.310 nan 0.000 0.504 263 K N 0.513 120.942 120.400 0.049 0.000 2.284 263 K HA 0.184 4.504 4.320 0.000 0.000 0.198 263 K C 1.796 178.417 176.600 0.035 0.000 1.048 263 K CA 0.570 56.875 56.287 0.030 0.000 0.987 263 K CB -0.125 32.383 32.500 0.013 0.000 0.800 263 K HN 0.248 nan 8.250 nan 0.000 0.486 264 V N 2.802 122.748 119.914 0.053 0.000 2.250 264 V HA -0.249 3.871 4.120 0.000 0.000 0.253 264 V C -1.007 175.109 176.094 0.037 0.000 1.065 264 V CA 2.337 64.667 62.300 0.049 0.000 1.039 264 V CB -1.109 30.743 31.823 0.049 0.000 0.647 264 V HN 0.401 nan 8.190 nan 0.000 0.446 265 P HA -0.089 nan 4.420 nan 0.000 0.233 265 P C 1.026 178.338 177.300 0.020 0.000 1.167 265 P CA 1.167 64.280 63.100 0.022 0.000 0.770 265 P CB -0.052 31.658 31.700 0.017 0.000 0.837 266 K N -0.744 119.668 120.400 0.019 0.000 2.379 266 K HA 0.172 4.492 4.320 0.000 0.000 0.194 266 K C 1.020 177.627 176.600 0.011 0.000 1.031 266 K CA -0.121 56.173 56.287 0.013 0.000 1.037 266 K CB -0.009 32.498 32.500 0.012 0.000 0.824 266 K HN 0.179 nan 8.250 nan 0.000 0.516 267 L N 2.213 123.445 121.223 0.015 0.000 2.483 267 L HA 0.015 4.356 4.340 0.000 0.000 0.276 267 L C 0.378 177.249 176.870 0.002 0.000 1.213 267 L CA 0.062 54.908 54.840 0.010 0.000 0.843 267 L CB 0.154 42.225 42.059 0.020 0.000 1.107 267 L HN 0.028 nan 8.230 nan 0.000 0.487 268 K N 0.548 120.941 120.400 -0.013 0.000 2.295 268 K HA 0.125 4.445 4.320 0.000 0.000 0.270 268 K C 0.134 176.713 176.600 -0.035 0.000 1.011 268 K CA -0.263 56.010 56.287 -0.025 0.000 0.953 268 K CB 0.578 33.055 32.500 -0.038 0.000 0.956 268 K HN 0.626 nan 8.250 nan 0.000 0.477 269 T N -0.718 113.818 114.554 -0.030 0.000 2.863 269 T HA 0.132 4.482 4.350 0.000 0.000 0.299 269 T C 1.173 175.821 174.700 -0.087 0.000 0.973 269 T CA -0.881 61.204 62.100 -0.026 0.000 0.994 269 T CB 0.039 68.913 68.868 0.009 0.000 0.961 269 T HN 0.384 nan 8.240 nan 0.000 0.552 270 V N -0.016 119.771 119.914 -0.212 0.000 2.809 270 V HA 0.101 4.222 4.120 0.000 0.000 0.256 270 V C 1.490 177.275 176.094 -0.516 0.000 1.080 270 V CA 0.768 62.823 62.300 -0.409 0.000 1.102 270 V CB -1.317 30.148 31.823 -0.596 0.000 0.705 270 V HN 0.719 nan 8.190 nan 0.000 0.475 271 F N 0.623 120.543 119.950 -0.050 0.000 2.746 271 F HA 0.433 4.960 4.527 0.000 0.000 0.297 271 F C 1.200 176.979 175.800 -0.035 0.000 1.113 271 F CA 0.089 58.052 58.000 -0.062 0.000 1.367 271 F CB 0.207 39.157 39.000 -0.084 0.000 1.111 271 F HN 0.269 nan 8.300 nan 0.000 0.590 272 Q N 0.787 120.643 119.800 0.094 0.000 2.280 272 Q HA 0.171 4.511 4.340 0.000 0.000 0.259 272 Q C 0.582 176.595 176.000 0.021 0.000 0.964 272 Q CA -0.437 55.401 55.803 0.057 0.000 0.844 272 Q CB 1.902 30.674 28.738 0.056 0.000 1.334 272 Q HN 0.253 nan 8.270 nan 0.000 0.423 273 K N 2.448 122.856 120.400 0.013 0.000 2.031 273 K HA -0.006 4.314 4.320 0.000 0.000 0.205 273 K C 0.133 176.736 176.600 0.004 0.000 1.049 273 K CA 1.046 57.335 56.287 0.003 0.000 0.939 273 K CB 0.236 32.737 32.500 0.001 0.000 0.717 273 K HN 0.404 nan 8.250 nan 0.000 0.438 274 E N 1.149 121.353 120.200 0.007 0.000 2.175 274 E HA 0.157 4.507 4.350 0.000 0.000 0.278 274 E C -0.961 175.642 176.600 0.006 0.000 0.969 274 E CA -0.409 55.994 56.400 0.005 0.000 0.796 274 E CB 0.751 30.454 29.700 0.005 0.000 1.104 274 E HN 0.285 nan 8.360 nan 0.000 0.395 275 N N 2.466 121.169 118.700 0.004 0.000 2.716 275 N HA -0.184 4.556 4.740 0.000 0.000 0.250 275 N C -0.112 175.402 175.510 0.007 0.000 1.033 275 N CA 1.141 54.193 53.050 0.004 0.000 0.727 275 N CB -1.328 37.160 38.487 0.001 0.000 0.950 275 N HN 0.589 nan 8.380 nan 0.000 0.541 276 G N -0.765 108.042 108.800 0.012 0.000 2.651 276 G HA2 0.382 4.343 3.960 0.000 0.000 0.260 276 G HA3 0.382 4.343 3.960 0.000 0.000 0.260 276 G C 1.006 175.919 174.900 0.023 0.000 1.216 276 G CA 0.605 45.717 45.100 0.021 0.000 0.913 276 G HN 0.353 nan 8.290 nan 0.000 0.535 277 T N -4.522 110.053 114.554 0.034 0.000 3.154 277 T HA 0.154 4.504 4.350 0.000 0.000 0.258 277 T C 0.407 175.150 174.700 0.070 0.000 0.899 277 T CA 0.054 62.176 62.100 0.037 0.000 0.908 277 T CB 0.016 68.894 68.868 0.015 0.000 1.260 277 T HN 0.328 nan 8.240 nan 0.000 0.521 278 V N 4.035 124.010 119.914 0.102 0.000 2.461 278 V HA 0.643 4.763 4.120 0.000 0.000 0.275 278 V C 0.677 176.893 176.094 0.204 0.000 1.047 278 V CA 0.048 62.460 62.300 0.187 0.000 0.955 278 V CB 0.822 32.776 31.823 0.219 0.000 0.988 278 V HN 0.816 nan 8.190 nan 0.000 0.471 279 T N 1.639 116.314 114.554 0.202 0.000 2.864 279 T HA 0.684 5.034 4.350 0.000 0.000 0.289 279 T C 1.063 175.863 174.700 0.167 0.000 1.082 279 T CA -0.038 62.137 62.100 0.124 0.000 1.009 279 T CB 1.944 70.865 68.868 0.088 0.000 1.234 279 T HN 0.607 nan 8.240 nan 0.000 0.526 280 A N 0.368 123.241 122.820 0.088 0.000 1.940 280 A HA 0.242 4.562 4.320 0.000 0.000 0.219 280 A C 2.497 180.179 177.584 0.163 0.000 1.176 280 A CA 2.049 54.150 52.037 0.108 0.000 0.631 280 A CB -1.504 17.525 19.000 0.048 0.000 0.814 280 A HN 1.284 nan 8.150 nan 0.000 0.446 281 A N 1.103 124.018 122.820 0.158 0.000 1.897 281 A HA -0.127 4.193 4.320 0.000 0.000 0.215 281 A C 1.729 179.484 177.584 0.285 0.000 1.181 281 A CA 1.730 53.894 52.037 0.212 0.000 0.620 281 A CB -0.584 18.501 19.000 0.141 0.000 0.821 281 A HN 0.748 nan 8.150 nan 0.000 0.443 282 N N -0.071 118.775 118.700 0.243 0.000 2.412 282 N HA 0.317 5.057 4.740 0.000 0.000 0.184 282 N C 0.357 176.041 175.510 0.289 0.000 1.101 282 N CA 0.697 53.904 53.050 0.261 0.000 0.881 282 N CB -0.241 38.377 38.487 0.218 0.000 0.969 282 N HN 0.379 nan 8.380 nan 0.000 0.459 283 A N 0.341 123.345 122.820 0.306 0.000 2.279 283 A HA 0.627 4.947 4.320 0.000 0.000 0.303 283 A C 0.484 178.118 177.584 0.082 0.000 1.108 283 A CA -0.448 51.755 52.037 0.277 0.000 0.830 283 A CB 0.358 19.634 19.000 0.459 0.000 1.106 283 A HN 0.429 nan 8.150 nan 0.000 0.493 284 S N 0.378 116.000 115.700 -0.131 0.000 2.589 284 S HA 0.461 4.931 4.470 0.000 0.000 0.265 284 S C 0.527 175.134 174.600 0.013 0.000 1.342 284 S CA 0.260 58.417 58.200 -0.072 0.000 1.005 284 S CB 0.255 63.373 63.200 -0.136 0.000 0.909 284 S HN 1.298 nan 8.310 nan 0.000 0.555 285 T N -0.933 113.651 114.554 0.051 0.000 2.922 285 T HA 0.636 4.987 4.350 0.000 0.000 0.281 285 T C -0.123 174.588 174.700 0.017 0.000 1.005 285 T CA -1.160 60.972 62.100 0.052 0.000 0.982 285 T CB 0.164 69.082 68.868 0.082 0.000 1.158 285 T HN 0.574 nan 8.240 nan 0.000 0.566 286 L N 1.546 122.744 121.223 -0.042 0.000 2.289 286 L HA 0.616 4.956 4.340 0.000 0.000 0.285 286 L C -0.287 176.619 176.870 0.059 0.000 1.049 286 L CA -0.749 54.035 54.840 -0.092 0.000 0.804 286 L CB 0.733 42.550 42.059 -0.403 0.000 1.195 286 L HN 0.744 nan 8.230 nan 0.000 0.428 287 N N 0.618 119.363 118.700 0.074 0.000 2.934 287 N HA 0.489 5.229 4.740 0.000 0.000 0.253 287 N C -1.910 173.648 175.510 0.079 0.000 1.466 287 N CA -0.903 52.208 53.050 0.103 0.000 0.858 287 N CB 1.648 40.181 38.487 0.076 0.000 1.459 287 N HN 0.408 nan 8.380 nan 0.000 0.532 288 D N -0.471 119.968 120.400 0.065 0.000 2.498 288 D HA 0.752 5.393 4.640 0.000 0.000 0.247 288 D C -0.274 176.045 176.300 0.031 0.000 1.070 288 D CA -0.237 53.788 54.000 0.041 0.000 0.842 288 D CB 1.837 42.656 40.800 0.032 0.000 1.361 288 D HN 0.667 nan 8.370 nan 0.000 0.484 289 G N -0.569 108.246 108.800 0.026 0.000 2.328 289 G HA2 0.645 4.605 3.960 0.000 0.000 0.295 289 G HA3 0.645 4.605 3.960 0.000 0.000 0.295 289 G C -1.967 172.949 174.900 0.027 0.000 1.413 289 G CA -0.318 44.799 45.100 0.028 0.000 0.817 289 G HN 0.603 nan 8.290 nan 0.000 0.546 290 A N -1.149 121.690 122.820 0.032 0.000 2.572 290 A HA 1.099 5.419 4.320 0.000 0.000 0.295 290 A C -0.345 177.264 177.584 0.042 0.000 1.072 290 A CA 0.223 52.280 52.037 0.033 0.000 0.691 290 A CB 1.573 20.590 19.000 0.027 0.000 1.291 290 A HN 2.555 nan 8.150 nan 0.000 0.404 291 A N -0.014 122.832 122.820 0.044 0.000 2.515 291 A HA 1.015 5.335 4.320 0.000 0.000 0.298 291 A C -0.480 177.132 177.584 0.047 0.000 1.059 291 A CA -0.021 52.048 52.037 0.053 0.000 0.698 291 A CB 1.544 20.581 19.000 0.062 0.000 1.289 291 A HN 2.634 nan 8.150 nan 0.000 0.404 292 A N 0.902 123.752 122.820 0.050 0.000 2.517 292 A HA 0.713 5.033 4.320 0.000 0.000 0.297 292 A C -1.846 175.763 177.584 0.040 0.000 1.050 292 A CA -0.355 51.706 52.037 0.039 0.000 0.694 292 A CB 0.947 19.966 19.000 0.032 0.000 1.277 292 A HN 0.912 nan 8.150 nan 0.000 0.400 293 L N 1.383 122.621 121.223 0.025 0.000 2.346 293 L HA 0.622 4.962 4.340 0.000 0.000 0.274 293 L C -0.155 176.714 176.870 -0.002 0.000 1.007 293 L CA -0.631 54.218 54.840 0.015 0.000 0.818 293 L CB 1.929 43.992 42.059 0.006 0.000 1.284 293 L HN 0.436 nan 8.230 nan 0.000 0.424 294 V N 4.285 124.197 119.914 -0.004 0.000 2.406 294 V HA 0.418 4.538 4.120 0.000 0.000 0.272 294 V C 0.056 176.136 176.094 -0.023 0.000 1.043 294 V CA -0.385 61.906 62.300 -0.015 0.000 0.915 294 V CB 1.100 32.917 31.823 -0.009 0.000 0.988 294 V HN 0.470 nan 8.190 nan 0.000 0.466 295 L N 6.179 127.382 121.223 -0.033 0.000 2.334 295 L HA 0.717 5.057 4.340 0.000 0.000 0.273 295 L C -0.238 176.613 176.870 -0.032 0.000 1.013 295 L CA -0.407 54.413 54.840 -0.033 0.000 0.816 295 L CB 1.900 43.934 42.059 -0.042 0.000 1.278 295 L HN 0.499 nan 8.230 nan 0.000 0.431 296 M N 0.854 120.440 119.600 -0.023 0.000 2.575 296 M HA 0.331 4.811 4.480 0.000 0.000 0.284 296 M C -0.249 176.044 176.300 -0.012 0.000 1.253 296 M CA -0.696 54.593 55.300 -0.019 0.000 0.861 296 M CB 2.904 35.493 32.600 -0.017 0.000 1.733 296 M HN 0.690 nan 8.290 nan 0.000 0.462 297 T N -0.689 113.858 114.554 -0.010 0.000 2.856 297 T HA 0.357 4.707 4.350 0.000 0.000 0.306 297 T C 1.125 175.820 174.700 -0.007 0.000 1.062 297 T CA 0.012 62.109 62.100 -0.006 0.000 1.083 297 T CB 0.997 69.861 68.868 -0.006 0.000 0.984 297 T HN 0.738 nan 8.240 nan 0.000 0.542 298 A N 1.512 124.328 122.820 -0.006 0.000 1.940 298 A HA -0.121 4.200 4.320 0.000 0.000 0.219 298 A C 2.078 179.657 177.584 -0.008 0.000 1.176 298 A CA 1.770 53.802 52.037 -0.008 0.000 0.631 298 A CB -0.932 18.063 19.000 -0.008 0.000 0.814 298 A HN 0.920 nan 8.150 nan 0.000 0.446 299 D N -0.056 120.340 120.400 -0.007 0.000 2.117 299 D HA -0.046 4.594 4.640 0.000 0.000 0.197 299 D C 2.259 178.555 176.300 -0.006 0.000 0.987 299 D CA 1.524 55.520 54.000 -0.006 0.000 0.829 299 D CB -0.424 40.374 40.800 -0.004 0.000 0.961 299 D HN 0.435 nan 8.370 nan 0.000 0.460 300 A N 1.125 123.941 122.820 -0.007 0.000 1.898 300 A HA -0.014 4.306 4.320 0.000 0.000 0.216 300 A C 2.336 179.914 177.584 -0.009 0.000 1.181 300 A CA 2.094 54.127 52.037 -0.007 0.000 0.620 300 A CB -0.719 18.276 19.000 -0.009 0.000 0.819 300 A HN 0.222 nan 8.150 nan 0.000 0.442 301 A N 0.023 122.836 122.820 -0.011 0.000 1.908 301 A HA -0.218 4.103 4.320 0.000 0.000 0.218 301 A C 2.084 179.661 177.584 -0.011 0.000 1.181 301 A CA 2.534 54.563 52.037 -0.012 0.000 0.627 301 A CB -0.421 18.570 19.000 -0.015 0.000 0.818 301 A HN 0.467 nan 8.150 nan 0.000 0.445 302 K N 0.187 120.581 120.400 -0.010 0.000 2.025 302 K HA -0.110 4.210 4.320 0.000 0.000 0.207 302 K C 2.186 178.781 176.600 -0.008 0.000 1.049 302 K CA 1.774 58.056 56.287 -0.009 0.000 0.933 302 K CB -0.402 32.092 32.500 -0.009 0.000 0.714 302 K HN 0.444 nan 8.250 nan 0.000 0.438 303 R N 0.043 120.539 120.500 -0.007 0.000 2.091 303 R HA -0.064 4.276 4.340 0.000 0.000 0.238 303 R C 1.731 178.028 176.300 -0.005 0.000 1.136 303 R CA 1.697 57.794 56.100 -0.005 0.000 0.959 303 R CB -0.250 30.047 30.300 -0.004 0.000 0.856 303 R HN 0.278 nan 8.270 nan 0.000 0.437 304 L N 0.872 122.092 121.223 -0.006 0.000 2.591 304 L HA 0.089 4.429 4.340 0.000 0.000 0.228 304 L C -0.003 176.863 176.870 -0.006 0.000 1.133 304 L CA -0.043 54.794 54.840 -0.006 0.000 0.880 304 L CB -0.053 42.002 42.059 -0.007 0.000 1.033 304 L HN 0.289 nan 8.230 nan 0.000 0.450 305 N N 0.653 119.349 118.700 -0.007 0.000 2.740 305 N HA -0.138 4.602 4.740 0.000 0.000 0.248 305 N C -0.204 175.300 175.510 -0.009 0.000 1.062 305 N CA 0.964 54.009 53.050 -0.008 0.000 0.704 305 N CB -1.370 37.113 38.487 -0.006 0.000 0.968 305 N HN 0.277 nan 8.380 nan 0.000 0.547 306 V N -2.766 117.142 119.914 -0.010 0.000 2.863 306 V HA 0.631 4.751 4.120 0.000 0.000 0.307 306 V C 0.899 176.984 176.094 -0.015 0.000 1.061 306 V CA -0.406 61.888 62.300 -0.011 0.000 1.024 306 V CB 1.952 33.768 31.823 -0.011 0.000 1.049 306 V HN 0.146 nan 8.190 nan 0.000 0.471 307 T N 4.656 119.200 114.554 -0.016 0.000 2.762 307 T HA 0.474 4.824 4.350 0.000 0.000 0.303 307 T C -2.433 172.249 174.700 -0.030 0.000 0.977 307 T CA -0.609 61.478 62.100 -0.022 0.000 0.961 307 T CB 0.581 69.436 68.868 -0.021 0.000 0.944 307 T HN 0.762 nan 8.240 nan 0.000 0.481 308 P HA 0.261 nan 4.420 nan 0.000 0.271 308 P C 0.648 177.913 177.300 -0.058 0.000 1.216 308 P CA -0.446 62.628 63.100 -0.043 0.000 0.776 308 P CB 0.851 32.528 31.700 -0.038 0.000 0.881 309 L N 0.796 121.973 121.223 -0.077 0.000 2.127 309 L HA 0.218 4.559 4.340 0.000 0.000 0.203 309 L C 1.048 177.854 176.870 -0.107 0.000 1.080 309 L CA 0.978 55.753 54.840 -0.108 0.000 0.768 309 L CB -0.322 41.636 42.059 -0.168 0.000 0.924 309 L HN 0.424 nan 8.230 nan 0.000 0.444 310 A N 0.015 122.781 122.820 -0.091 0.000 2.594 310 A HA 0.612 4.932 4.320 0.000 0.000 0.295 310 A C -0.977 176.575 177.584 -0.052 0.000 1.071 310 A CA -0.742 51.246 52.037 -0.082 0.000 0.685 310 A CB 1.234 20.181 19.000 -0.088 0.000 1.285 310 A HN 0.217 nan 8.150 nan 0.000 0.405 311 R N 1.284 121.758 120.500 -0.043 0.000 2.428 311 R HA 0.726 5.066 4.340 0.000 0.000 0.294 311 R C -1.116 175.195 176.300 0.018 0.000 1.000 311 R CA -0.511 55.582 56.100 -0.012 0.000 0.960 311 R CB 0.826 31.119 30.300 -0.012 0.000 1.076 311 R HN 0.521 nan 8.270 nan 0.000 0.475 312 I N 3.926 124.523 120.570 0.046 0.000 2.396 312 I HA -0.003 4.167 4.170 0.000 0.000 0.289 312 I C 0.962 177.137 176.117 0.095 0.000 1.056 312 I CA -0.357 61.001 61.300 0.096 0.000 1.365 312 I CB 1.606 39.695 38.000 0.149 0.000 1.407 312 I HN 0.595 nan 8.210 nan 0.000 0.509 313 V N 5.974 125.942 119.914 0.089 0.000 2.492 313 V HA 0.285 4.405 4.120 0.000 0.000 0.241 313 V C 0.761 176.842 176.094 -0.023 0.000 1.041 313 V CA 1.025 63.355 62.300 0.051 0.000 1.057 313 V CB -0.084 31.794 31.823 0.092 0.000 0.711 313 V HN 0.868 nan 8.190 nan 0.000 0.468 314 A N -0.010 122.797 122.820 -0.022 0.000 2.597 314 A HA 0.764 5.084 4.320 0.000 0.000 0.292 314 A C -1.604 175.955 177.584 -0.042 0.000 1.057 314 A CA -0.492 51.434 52.037 -0.185 0.000 0.674 314 A CB 1.301 20.211 19.000 -0.150 0.000 1.278 314 A HN 0.442 nan 8.150 nan 0.000 0.416 315 F N -1.968 117.986 119.950 0.007 0.000 2.686 315 F HA 0.967 5.494 4.527 0.000 0.000 0.311 315 F C -0.258 175.554 175.800 0.020 0.000 1.128 315 F CA -0.702 57.307 58.000 0.015 0.000 0.946 315 F CB 1.414 40.427 39.000 0.021 0.000 1.336 315 F HN 1.532 nan 8.300 nan 0.000 0.457 316 A N 0.518 123.494 122.820 0.261 0.000 2.612 316 A HA 0.651 4.971 4.320 0.000 0.000 0.293 316 A C -2.197 175.482 177.584 0.158 0.000 1.075 316 A CA -0.812 51.324 52.037 0.165 0.000 0.680 316 A CB 1.646 20.698 19.000 0.088 0.000 1.279 316 A HN 0.770 nan 8.150 nan 0.000 0.411 317 D N 0.397 120.873 120.400 0.126 0.000 2.350 317 D HA 0.665 5.305 4.640 0.000 0.000 0.245 317 D C -0.247 176.107 176.300 0.090 0.000 1.036 317 D CA 0.090 54.151 54.000 0.103 0.000 0.848 317 D CB 2.251 43.102 40.800 0.086 0.000 1.307 317 D HN 0.858 nan 8.370 nan 0.000 0.469 318 A N 0.540 123.419 122.820 0.099 0.000 2.469 318 A HA 0.865 5.185 4.320 0.000 0.000 0.299 318 A C -1.366 176.268 177.584 0.084 0.000 1.098 318 A CA -0.610 51.483 52.037 0.094 0.000 0.737 318 A CB 2.040 21.131 19.000 0.152 0.000 1.312 318 A HN 0.589 nan 8.150 nan 0.000 0.414 319 A N 0.128 122.976 122.820 0.048 0.000 2.486 319 A HA 0.820 5.140 4.320 0.000 0.000 0.300 319 A C -0.440 177.145 177.584 0.003 0.000 1.048 319 A CA 0.043 52.104 52.037 0.040 0.000 0.696 319 A CB 1.197 20.209 19.000 0.019 0.000 1.278 319 A HN 2.352 nan 8.150 nan 0.000 0.405 320 V N -1.107 118.821 119.914 0.024 0.000 3.156 320 V HA 0.838 4.958 4.120 0.000 0.000 0.310 320 V C -0.067 176.025 176.094 -0.004 0.000 1.234 320 V CA -0.947 61.348 62.300 -0.007 0.000 1.065 320 V CB 1.164 33.010 31.823 0.039 0.000 1.088 320 V HN 1.005 nan 8.190 nan 0.000 0.451 321 E N 2.021 122.208 120.200 -0.021 0.000 2.765 321 E HA 0.099 4.449 4.350 0.000 0.000 0.256 321 E C -1.900 174.710 176.600 0.016 0.000 0.935 321 E CA -0.563 55.821 56.400 -0.027 0.000 0.954 321 E CB 0.868 30.553 29.700 -0.025 0.000 0.908 321 E HN 0.554 nan 8.360 nan 0.000 0.500 322 P HA -0.235 nan 4.420 nan 0.000 0.217 322 P C 1.322 178.734 177.300 0.187 0.000 1.158 322 P CA 1.295 64.463 63.100 0.115 0.000 0.887 322 P CB -0.012 31.761 31.700 0.122 0.000 0.792 323 I N -0.975 119.660 120.570 0.108 0.000 2.567 323 I HA -0.176 3.995 4.170 0.000 0.000 0.257 323 I C 0.543 176.619 176.117 -0.068 0.000 1.184 323 I CA 1.516 62.848 61.300 0.053 0.000 1.451 323 I CB -0.092 37.916 38.000 0.014 0.000 1.089 323 I HN -0.129 nan 8.210 nan 0.000 0.441 324 D N 0.283 120.666 120.400 -0.028 0.000 2.358 324 D HA -0.015 4.625 4.640 0.000 0.000 0.224 324 D C 1.648 177.910 176.300 -0.062 0.000 1.123 324 D CA 0.026 53.977 54.000 -0.082 0.000 0.833 324 D CB -0.034 40.760 40.800 -0.010 0.000 0.946 324 D HN 0.433 nan 8.370 nan 0.000 0.505 325 F N 1.060 121.035 119.950 0.042 0.000 2.192 325 F HA -0.051 4.476 4.527 0.000 0.000 0.301 325 F C -1.102 174.733 175.800 0.059 0.000 1.079 325 F CA 0.529 58.564 58.000 0.059 0.000 1.303 325 F CB -2.061 36.979 39.000 0.067 0.000 1.024 325 F HN -0.047 nan 8.300 nan 0.000 0.494 326 P HA -0.179 nan 4.420 nan 0.000 0.218 326 P C 1.751 179.028 177.300 -0.038 0.000 1.146 326 P CA 2.196 65.186 63.100 -0.183 0.000 0.813 326 P CB -0.350 31.135 31.700 -0.358 0.000 0.778 327 I N -5.907 114.646 120.570 -0.028 0.000 3.883 327 I HA 0.303 4.473 4.170 0.000 0.000 0.326 327 I C 1.780 177.933 176.117 0.060 0.000 1.283 327 I CA 0.234 61.524 61.300 -0.018 0.000 1.161 327 I CB -0.468 37.515 38.000 -0.029 0.000 1.012 327 I HN -0.244 nan 8.210 nan 0.000 0.421 328 A N 2.626 125.547 122.820 0.168 0.000 1.940 328 A HA -0.016 4.304 4.320 0.000 0.000 0.219 328 A C 0.121 177.812 177.584 0.179 0.000 1.176 328 A CA 1.611 53.797 52.037 0.248 0.000 0.631 328 A CB -1.844 17.289 19.000 0.222 0.000 0.814 328 A HN 0.398 nan 8.150 nan 0.000 0.446 329 P HA -0.092 nan 4.420 nan 0.000 0.219 329 P C 1.503 178.826 177.300 0.038 0.000 1.146 329 P CA 1.011 64.167 63.100 0.093 0.000 0.808 329 P CB -0.079 31.673 31.700 0.086 0.000 0.779 330 V N -1.509 118.351 119.914 -0.090 0.000 2.295 330 V HA -0.273 3.847 4.120 0.000 0.000 0.246 330 V C 2.041 178.010 176.094 -0.207 0.000 1.049 330 V CA 1.911 64.071 62.300 -0.234 0.000 1.024 330 V CB -1.421 30.105 31.823 -0.495 0.000 0.648 330 V HN 0.068 nan 8.190 nan 0.000 0.447 331 Y N 0.632 120.961 120.300 0.048 0.000 2.200 331 Y HA -0.040 4.510 4.550 0.000 0.000 0.290 331 Y C 2.536 178.470 175.900 0.056 0.000 1.137 331 Y CA 1.009 59.136 58.100 0.044 0.000 1.163 331 Y CB -1.206 37.274 38.460 0.033 0.000 0.988 331 Y HN 0.169 nan 8.280 nan 0.000 0.518 332 A N 0.284 123.224 122.820 0.200 0.000 1.877 332 A HA -0.139 4.181 4.320 0.000 0.000 0.216 332 A C 2.489 180.149 177.584 0.126 0.000 1.186 332 A CA 1.991 54.117 52.037 0.150 0.000 0.620 332 A CB -1.296 17.788 19.000 0.139 0.000 0.822 332 A HN 0.398 nan 8.150 nan 0.000 0.443 333 A N -0.525 122.375 122.820 0.132 0.000 1.883 333 A HA -0.108 4.212 4.320 0.000 0.000 0.217 333 A C 2.447 180.105 177.584 0.124 0.000 1.186 333 A CA 2.181 54.310 52.037 0.153 0.000 0.624 333 A CB -0.989 18.176 19.000 0.275 0.000 0.822 333 A HN 0.461 nan 8.150 nan 0.000 0.444 334 S N -0.483 115.285 115.700 0.113 0.000 2.383 334 S HA -0.197 4.273 4.470 0.000 0.000 0.229 334 S C 2.001 176.646 174.600 0.075 0.000 1.030 334 S CA 1.885 60.141 58.200 0.094 0.000 1.002 334 S CB -0.421 62.837 63.200 0.096 0.000 0.829 334 S HN 0.583 nan 8.310 nan 0.000 0.467 335 M N 0.885 120.536 119.600 0.084 0.000 2.117 335 M HA -0.111 4.369 4.480 0.000 0.000 0.262 335 M C 2.343 178.656 176.300 0.021 0.000 1.065 335 M CA 1.411 56.744 55.300 0.055 0.000 1.114 335 M CB -0.692 31.947 32.600 0.065 0.000 1.361 335 M HN 0.402 nan 8.290 nan 0.000 0.408 336 V N -1.438 118.490 119.914 0.023 0.000 2.358 336 V HA -0.192 3.928 4.120 0.000 0.000 0.246 336 V C 2.051 178.118 176.094 -0.045 0.000 1.047 336 V CA 1.516 63.807 62.300 -0.015 0.000 1.035 336 V CB -1.114 30.707 31.823 -0.003 0.000 0.658 336 V HN 0.450 nan 8.190 nan 0.000 0.452 337 L N 0.143 121.346 121.223 -0.032 0.000 2.012 337 L HA -0.176 4.164 4.340 0.000 0.000 0.210 337 L C 2.911 179.752 176.870 -0.049 0.000 1.073 337 L CA 2.512 57.318 54.840 -0.056 0.000 0.748 337 L CB -0.700 41.352 42.059 -0.012 0.000 0.891 337 L HN 0.375 nan 8.230 nan 0.000 0.431 338 K N 0.063 120.451 120.400 -0.020 0.000 2.097 338 K HA -0.241 4.079 4.320 0.000 0.000 0.205 338 K C 1.801 178.381 176.600 -0.034 0.000 1.050 338 K CA 1.770 58.045 56.287 -0.019 0.000 0.938 338 K CB -0.069 32.432 32.500 0.002 0.000 0.718 338 K HN 0.151 nan 8.250 nan 0.000 0.442 339 D N 0.226 120.601 120.400 -0.042 0.000 2.123 339 D HA -0.152 4.489 4.640 0.000 0.000 0.196 339 D C 1.549 177.809 176.300 -0.066 0.000 0.992 339 D CA 1.739 55.705 54.000 -0.057 0.000 0.833 339 D CB 0.202 40.958 40.800 -0.074 0.000 0.954 339 D HN 0.166 nan 8.370 nan 0.000 0.455 340 V N -3.910 115.956 119.914 -0.080 0.000 3.483 340 V HA 0.509 4.629 4.120 0.000 0.000 0.301 340 V C 1.326 177.366 176.094 -0.090 0.000 1.389 340 V CA 0.339 62.585 62.300 -0.089 0.000 1.101 340 V CB -0.159 31.596 31.823 -0.114 0.000 0.971 340 V HN 0.241 nan 8.190 nan 0.000 0.434 341 G N 1.083 109.837 108.800 -0.076 0.000 2.221 341 G HA2 -0.237 3.723 3.960 0.000 0.000 0.265 341 G HA3 -0.237 3.723 3.960 0.000 0.000 0.265 341 G C -0.165 174.683 174.900 -0.086 0.000 1.041 341 G CA 0.752 45.813 45.100 -0.065 0.000 0.807 341 G HN 0.601 nan 8.290 nan 0.000 0.502 342 L N -0.643 120.506 121.223 -0.123 0.000 2.360 342 L HA 0.575 4.915 4.340 0.000 0.000 0.271 342 L C 0.800 177.619 176.870 -0.086 0.000 1.057 342 L CA -0.958 53.790 54.840 -0.153 0.000 0.803 342 L CB 1.218 43.100 42.059 -0.295 0.000 1.207 342 L HN 0.042 nan 8.230 nan 0.000 0.445 343 K N 0.996 121.360 120.400 -0.059 0.000 2.123 343 K HA 0.236 4.556 4.320 0.000 0.000 0.248 343 K C 0.567 177.186 176.600 0.031 0.000 0.969 343 K CA -0.811 55.474 56.287 -0.003 0.000 0.882 343 K CB 1.888 34.393 32.500 0.009 0.000 1.080 343 K HN 0.497 nan 8.250 nan 0.000 0.441 344 K N 0.603 121.069 120.400 0.110 0.000 2.152 344 K HA -0.218 4.102 4.320 0.000 0.000 0.206 344 K C 0.855 177.606 176.600 0.252 0.000 1.048 344 K CA 1.762 58.208 56.287 0.266 0.000 0.933 344 K CB -0.028 32.645 32.500 0.288 0.000 0.721 344 K HN 0.433 nan 8.250 nan 0.000 0.447 345 E N 1.371 121.655 120.200 0.140 0.000 2.265 345 E HA -0.138 4.212 4.350 0.000 0.000 0.196 345 E C 1.276 177.932 176.600 0.095 0.000 0.996 345 E CA 1.331 57.802 56.400 0.118 0.000 0.832 345 E CB -0.072 29.672 29.700 0.072 0.000 0.756 345 E HN 0.408 nan 8.360 nan 0.000 0.491 346 D N -0.013 120.417 120.400 0.050 0.000 2.348 346 D HA -0.057 4.583 4.640 0.000 0.000 0.216 346 D C 0.154 176.473 176.300 0.032 0.000 0.970 346 D CA 0.447 54.462 54.000 0.024 0.000 0.889 346 D CB 0.181 40.942 40.800 -0.065 0.000 0.912 346 D HN 0.141 nan 8.370 nan 0.000 0.524 347 I N 1.282 121.850 120.570 -0.003 0.000 2.352 347 I HA 0.114 4.284 4.170 0.000 0.000 0.290 347 I C 1.450 177.564 176.117 -0.005 0.000 1.036 347 I CA -0.511 60.719 61.300 -0.116 0.000 1.336 347 I CB 0.908 38.583 38.000 -0.542 0.000 1.407 347 I HN -0.187 nan 8.210 nan 0.000 0.497 348 A N 7.270 130.090 122.820 0.000 0.000 1.930 348 A HA 0.134 4.455 4.320 0.000 0.000 0.215 348 A C 1.014 178.633 177.584 0.057 0.000 1.176 348 A CA 0.941 53.000 52.037 0.038 0.000 0.632 348 A CB 0.188 19.197 19.000 0.015 0.000 0.819 348 A HN 0.682 nan 8.150 nan 0.000 0.445 349 M N -1.527 118.066 119.600 -0.011 0.000 2.324 349 M HA 0.390 4.870 4.480 0.000 0.000 0.288 349 M C -2.226 174.067 176.300 -0.011 0.000 1.097 349 M CA -0.211 55.126 55.300 0.062 0.000 0.928 349 M CB 2.202 34.822 32.600 0.033 0.000 1.648 349 M HN 0.381 nan 8.290 nan 0.000 0.460 350 W N 2.225 123.559 121.300 0.057 0.000 2.573 350 W HA 0.453 5.114 4.660 0.000 0.000 0.326 350 W C -0.192 176.369 176.519 0.070 0.000 1.049 350 W CA -0.339 57.040 57.345 0.056 0.000 1.220 350 W CB 1.183 30.669 29.460 0.044 0.000 1.373 350 W HN 0.315 nan 8.180 nan 0.000 0.507 351 E N 2.914 123.274 120.200 0.265 0.000 2.149 351 E HA 0.298 4.648 4.350 0.000 0.000 0.255 351 E C -1.159 175.556 176.600 0.193 0.000 0.888 351 E CA -0.603 55.919 56.400 0.205 0.000 0.742 351 E CB 1.741 31.537 29.700 0.159 0.000 1.164 351 E HN 0.147 nan 8.360 nan 0.000 0.422 352 V N 3.755 123.774 119.914 0.176 0.000 2.311 352 V HA 0.121 4.241 4.120 0.000 0.000 0.275 352 V C 0.408 176.542 176.094 0.066 0.000 1.022 352 V CA -0.990 61.383 62.300 0.123 0.000 0.830 352 V CB 0.972 32.847 31.823 0.087 0.000 1.012 352 V HN 0.486 nan 8.190 nan 0.000 0.452 353 N N 3.803 122.529 118.700 0.042 0.000 2.357 353 N HA -0.050 4.690 4.740 0.000 0.000 0.257 353 N C 0.503 175.978 175.510 -0.059 0.000 1.250 353 N CA 0.410 53.446 53.050 -0.025 0.000 0.862 353 N CB 0.518 38.969 38.487 -0.061 0.000 1.066 353 N HN 0.680 nan 8.380 nan 0.000 0.468 354 E N 2.929 123.076 120.200 -0.088 0.000 2.346 354 E HA 0.095 4.445 4.350 0.000 0.000 0.317 354 E C 0.738 177.227 176.600 -0.186 0.000 1.404 354 E CA -0.340 56.018 56.400 -0.069 0.000 1.534 354 E CB -0.082 29.631 29.700 0.022 0.000 1.309 354 E HN 0.664 nan 8.360 nan 0.000 0.499 355 A N 1.762 124.465 122.820 -0.195 0.000 1.917 355 A HA -0.124 4.196 4.320 0.000 0.000 0.219 355 A C 0.450 177.658 177.584 -0.627 0.000 1.182 355 A CA 1.322 53.159 52.037 -0.334 0.000 0.633 355 A CB -0.022 18.970 19.000 -0.013 0.000 0.819 355 A HN 0.370 nan 8.150 nan 0.000 0.448 356 F N -3.636 116.344 119.950 0.050 0.000 2.626 356 F HA 0.402 4.929 4.527 0.000 0.000 0.311 356 F C 1.353 177.153 175.800 0.000 0.000 1.088 356 F CA -0.329 57.706 58.000 0.058 0.000 0.949 356 F CB 1.482 40.517 39.000 0.059 0.000 1.322 356 F HN -0.115 nan 8.300 nan 0.000 0.461 357 S N 1.114 116.940 115.700 0.211 0.000 2.374 357 S HA -0.170 4.300 4.470 0.000 0.000 0.227 357 S C 2.082 176.623 174.600 -0.098 0.000 1.037 357 S CA 1.196 59.427 58.200 0.052 0.000 1.024 357 S CB -0.254 63.084 63.200 0.230 0.000 0.861 357 S HN 0.640 nan 8.310 nan 0.000 0.456 358 L N 2.247 123.490 121.223 0.035 0.000 2.051 358 L HA -0.142 4.199 4.340 0.000 0.000 0.214 358 L C 2.129 178.954 176.870 -0.075 0.000 1.076 358 L CA 1.948 56.768 54.840 -0.034 0.000 0.758 358 L CB -1.219 40.813 42.059 -0.045 0.000 0.890 358 L HN 0.220 nan 8.230 nan 0.000 0.433 359 V N -0.166 119.747 119.914 -0.002 0.000 2.287 359 V HA -0.279 3.841 4.120 0.000 0.000 0.248 359 V C 2.779 178.806 176.094 -0.112 0.000 1.053 359 V CA 1.719 64.010 62.300 -0.014 0.000 1.027 359 V CB -0.572 31.321 31.823 0.116 0.000 0.646 359 V HN 0.366 nan 8.190 nan 0.000 0.447 360 V N -0.203 119.580 119.914 -0.218 0.000 2.295 360 V HA -0.243 3.877 4.120 0.000 0.000 0.246 360 V C 2.312 178.215 176.094 -0.318 0.000 1.049 360 V CA 1.870 63.979 62.300 -0.318 0.000 1.024 360 V CB -0.699 30.769 31.823 -0.590 0.000 0.648 360 V HN 0.437 nan 8.190 nan 0.000 0.447 361 L N 0.363 121.374 121.223 -0.354 0.000 2.079 361 L HA -0.172 4.168 4.340 0.000 0.000 0.210 361 L C 2.752 179.526 176.870 -0.159 0.000 1.081 361 L CA 1.560 56.266 54.840 -0.224 0.000 0.752 361 L CB -0.835 41.124 42.059 -0.167 0.000 0.896 361 L HN 0.370 nan 8.230 nan 0.000 0.433 362 A N 0.023 122.753 122.820 -0.150 0.000 1.898 362 A HA -0.196 4.124 4.320 0.000 0.000 0.216 362 A C 2.119 179.616 177.584 -0.145 0.000 1.181 362 A CA 1.694 53.653 52.037 -0.130 0.000 0.620 362 A CB -0.602 18.325 19.000 -0.122 0.000 0.819 362 A HN 0.457 nan 8.150 nan 0.000 0.442 363 N N -0.091 118.517 118.700 -0.154 0.000 2.084 363 N HA -0.115 4.625 4.740 0.000 0.000 0.190 363 N C 1.784 177.163 175.510 -0.217 0.000 1.030 363 N CA 1.701 54.647 53.050 -0.173 0.000 0.849 363 N CB -0.295 38.106 38.487 -0.143 0.000 1.012 363 N HN 0.510 nan 8.380 nan 0.000 0.423 364 I N 1.433 121.875 120.570 -0.214 0.000 2.208 364 I HA -0.268 3.902 4.170 0.000 0.000 0.245 364 I C 2.558 178.569 176.117 -0.177 0.000 1.097 364 I CA 1.159 62.327 61.300 -0.221 0.000 1.363 364 I CB -0.157 37.741 38.000 -0.169 0.000 1.051 364 I HN 0.122 nan 8.210 nan 0.000 0.413 365 K N 0.879 121.193 120.400 -0.144 0.000 2.025 365 K HA -0.127 4.193 4.320 0.000 0.000 0.207 365 K C 2.218 178.748 176.600 -0.116 0.000 1.049 365 K CA 1.418 57.637 56.287 -0.113 0.000 0.933 365 K CB 0.012 32.454 32.500 -0.096 0.000 0.714 365 K HN 0.182 nan 8.250 nan 0.000 0.438 366 M N 0.184 119.702 119.600 -0.137 0.000 2.200 366 M HA -0.078 4.402 4.480 0.000 0.000 0.265 366 M C 1.886 178.099 176.300 -0.145 0.000 1.066 366 M CA 1.219 56.437 55.300 -0.138 0.000 1.127 366 M CB 0.053 32.549 32.600 -0.174 0.000 1.379 366 M HN 0.134 nan 8.290 nan 0.000 0.420 367 L N -0.257 120.857 121.223 -0.182 0.000 2.341 367 L HA 0.003 4.343 4.340 0.000 0.000 0.214 367 L C 0.166 176.936 176.870 -0.165 0.000 1.115 367 L CA 0.259 54.986 54.840 -0.190 0.000 0.820 367 L CB -0.173 41.707 42.059 -0.299 0.000 0.944 367 L HN 0.318 nan 8.230 nan 0.000 0.452 368 E N 1.265 121.369 120.200 -0.160 0.000 2.271 368 E HA -0.220 4.130 4.350 0.000 0.000 0.223 368 E C -0.317 176.198 176.600 -0.142 0.000 1.223 368 E CA 0.344 56.670 56.400 -0.124 0.000 0.704 368 E CB -1.820 27.832 29.700 -0.078 0.000 1.194 368 E HN 0.593 nan 8.360 nan 0.000 0.375 369 I N -2.852 117.582 120.570 -0.226 0.000 2.822 369 I HA 0.479 4.649 4.170 0.000 0.000 0.312 369 I C 0.430 176.439 176.117 -0.181 0.000 1.011 369 I CA -1.139 60.007 61.300 -0.255 0.000 1.105 369 I CB 1.263 38.906 38.000 -0.596 0.000 1.291 369 I HN -0.219 nan 8.210 nan 0.000 0.474 370 D N 4.387 124.724 120.400 -0.106 0.000 2.346 370 D HA 0.184 4.824 4.640 0.000 0.000 0.260 370 D C -1.728 174.544 176.300 -0.047 0.000 1.252 370 D CA -2.081 51.893 54.000 -0.044 0.000 0.895 370 D CB 1.356 42.165 40.800 0.015 0.000 1.097 370 D HN 0.301 nan 8.370 nan 0.000 0.489 371 P HA -0.125 nan 4.420 nan 0.000 0.221 371 P C 0.966 178.288 177.300 0.037 0.000 1.145 371 P CA 0.797 63.898 63.100 0.002 0.000 0.795 371 P CB 0.275 31.989 31.700 0.023 0.000 0.775 372 Q N -0.519 119.302 119.800 0.034 0.000 2.488 372 Q HA -0.026 4.314 4.340 0.000 0.000 0.211 372 Q C 1.240 177.284 176.000 0.072 0.000 0.967 372 Q CA 0.997 56.827 55.803 0.045 0.000 0.926 372 Q CB -0.231 28.528 28.738 0.035 0.000 0.992 372 Q HN 0.411 nan 8.270 nan 0.000 0.506 373 K N -0.148 120.311 120.400 0.098 0.000 2.373 373 K HA 0.215 4.535 4.320 0.000 0.000 0.202 373 K C -0.340 176.400 176.600 0.233 0.000 1.025 373 K CA -0.039 56.352 56.287 0.173 0.000 1.115 373 K CB 1.377 34.025 32.500 0.247 0.000 0.858 373 K HN -0.129 nan 8.250 nan 0.000 0.525 374 V N 2.586 122.595 119.914 0.159 0.000 2.417 374 V HA 0.130 4.250 4.120 0.000 0.000 0.291 374 V C -0.239 175.961 176.094 0.177 0.000 1.024 374 V CA -1.057 61.352 62.300 0.181 0.000 0.861 374 V CB 1.352 33.224 31.823 0.081 0.000 0.985 374 V HN 0.418 nan 8.190 nan 0.000 0.436 375 N N 2.888 121.704 118.700 0.193 0.000 2.699 375 N HA -0.225 4.515 4.740 0.000 0.000 0.256 375 N C 1.013 176.586 175.510 0.104 0.000 0.993 375 N CA 1.184 54.326 53.050 0.155 0.000 0.759 375 N CB -0.671 37.925 38.487 0.182 0.000 0.906 375 N HN 0.932 nan 8.380 nan 0.000 0.541 376 I N -3.307 117.331 120.570 0.113 0.000 2.454 376 I HA -0.120 4.050 4.170 0.000 0.000 0.254 376 I C 0.700 176.844 176.117 0.044 0.000 1.156 376 I CA 1.446 62.791 61.300 0.075 0.000 1.433 376 I CB -0.016 38.032 38.000 0.080 0.000 1.082 376 I HN 0.004 nan 8.210 nan 0.000 0.432 377 N N 1.842 120.572 118.700 0.050 0.000 2.321 377 N HA 0.324 5.064 4.740 0.000 0.000 0.242 377 N C 0.548 176.060 175.510 0.004 0.000 1.141 377 N CA 0.844 53.895 53.050 0.001 0.000 0.864 377 N CB 0.967 39.437 38.487 -0.028 0.000 1.100 377 N HN 0.676 nan 8.380 nan 0.000 0.510 378 G N -0.763 108.034 108.800 -0.004 0.000 2.660 378 G HA2 0.191 4.152 3.960 0.000 0.000 0.247 378 G HA3 0.191 4.152 3.960 0.000 0.000 0.247 378 G C -0.240 174.646 174.900 -0.023 0.000 1.328 378 G CA -0.539 44.547 45.100 -0.023 0.000 0.884 378 G HN 0.599 nan 8.290 nan 0.000 0.531 379 G N -3.221 105.554 108.800 -0.041 0.000 2.427 379 G HA2 0.724 4.684 3.960 0.000 0.000 0.306 379 G HA3 0.724 4.684 3.960 0.000 0.000 0.306 379 G C 0.885 175.749 174.900 -0.060 0.000 1.280 379 G CA 1.147 46.229 45.100 -0.030 0.000 0.837 379 G HN 2.155 nan 8.290 nan 0.000 0.482 380 A N -0.806 121.970 122.820 -0.073 0.000 2.076 380 A HA 0.168 4.489 4.320 0.000 0.000 0.220 380 A C 2.430 179.961 177.584 -0.089 0.000 1.160 380 A CA 2.456 54.431 52.037 -0.103 0.000 0.653 380 A CB -0.495 18.343 19.000 -0.269 0.000 0.801 380 A HN 1.054 nan 8.150 nan 0.000 0.455 381 V N 0.471 120.336 119.914 -0.082 0.000 2.515 381 V HA -0.196 3.924 4.120 0.000 0.000 0.250 381 V C 2.722 178.664 176.094 -0.252 0.000 1.058 381 V CA 2.341 64.597 62.300 -0.073 0.000 1.064 381 V CB -0.378 31.468 31.823 0.038 0.000 0.675 381 V HN 0.817 nan 8.190 nan 0.000 0.461 382 S N -1.604 113.848 115.700 -0.414 0.000 2.564 382 S HA 0.206 4.677 4.470 0.000 0.000 0.231 382 S C 1.635 176.137 174.600 -0.164 0.000 1.067 382 S CA 0.037 57.806 58.200 -0.718 0.000 0.908 382 S CB -0.048 62.610 63.200 -0.904 0.000 0.809 382 S HN 0.425 nan 8.310 nan 0.000 0.491 383 L N 1.594 122.775 121.223 -0.070 0.000 2.446 383 L HA 0.376 4.716 4.340 0.000 0.000 0.219 383 L C 1.362 178.256 176.870 0.040 0.000 1.116 383 L CA 0.460 55.318 54.840 0.030 0.000 0.844 383 L CB -0.816 41.244 42.059 0.001 0.000 0.970 383 L HN 0.645 nan 8.230 nan 0.000 0.457 384 G N -0.106 108.710 108.800 0.026 0.000 2.712 384 G HA2 -0.235 3.725 3.960 0.000 0.000 0.683 384 G HA3 -0.235 3.725 3.960 0.000 0.000 0.683 384 G C -0.912 174.053 174.900 0.108 0.000 1.320 384 G CA -0.580 44.559 45.100 0.065 0.000 0.847 384 G HN 0.327 nan 8.290 nan 0.000 0.553 385 H N 0.769 119.828 119.070 -0.019 0.000 2.562 385 H HA 0.533 5.089 4.556 0.000 0.000 0.230 385 H C -2.648 172.664 175.328 -0.026 0.000 1.415 385 H CA -1.829 54.198 56.048 -0.035 0.000 1.454 385 H CB 1.016 30.734 29.762 -0.074 0.000 1.716 385 H HN 0.399 nan 8.280 nan 0.000 0.538 386 P HA 0.086 nan 4.420 nan 0.000 0.274 386 P C 1.681 178.898 177.300 -0.139 0.000 1.291 386 P CA -0.183 62.882 63.100 -0.058 0.000 0.815 386 P CB 0.253 31.957 31.700 0.006 0.000 0.897 387 I N 1.196 121.586 120.570 -0.301 0.000 2.208 387 I HA -0.143 4.027 4.170 0.000 0.000 0.245 387 I C 1.851 177.886 176.117 -0.136 0.000 1.097 387 I CA 1.951 63.004 61.300 -0.411 0.000 1.363 387 I CB -1.326 36.408 38.000 -0.443 0.000 1.051 387 I HN 0.254 nan 8.210 nan 0.000 0.413 388 G N 0.761 109.511 108.800 -0.084 0.000 2.598 388 G HA2 -0.086 3.874 3.960 0.000 0.000 0.215 388 G HA3 -0.086 3.874 3.960 0.000 0.000 0.215 388 G C 1.621 176.523 174.900 0.002 0.000 1.131 388 G CA 0.523 45.603 45.100 -0.033 0.000 0.785 388 G HN 0.439 nan 8.290 nan 0.000 0.539 389 M N 0.269 119.877 119.600 0.013 0.000 2.552 389 M HA 0.108 4.588 4.480 0.000 0.000 0.264 389 M C 2.261 178.600 176.300 0.066 0.000 1.159 389 M CA 0.758 56.081 55.300 0.038 0.000 1.176 389 M CB -0.174 32.448 32.600 0.035 0.000 1.327 389 M HN 0.136 nan 8.290 nan 0.000 0.481 390 S N 1.142 116.904 115.700 0.104 0.000 2.370 390 S HA -0.109 4.361 4.470 0.000 0.000 0.226 390 S C 1.865 176.519 174.600 0.089 0.000 1.033 390 S CA 1.595 59.872 58.200 0.128 0.000 1.011 390 S CB -0.926 62.422 63.200 0.246 0.000 0.852 390 S HN 0.749 nan 8.310 nan 0.000 0.457 391 G N 0.895 109.744 108.800 0.083 0.000 2.448 391 G HA2 0.015 3.975 3.960 0.000 0.000 0.219 391 G HA3 0.015 3.975 3.960 0.000 0.000 0.219 391 G C 1.460 176.392 174.900 0.054 0.000 1.127 391 G CA 0.856 45.993 45.100 0.063 0.000 0.766 391 G HN 0.580 nan 8.290 nan 0.000 0.552 392 A N 0.705 123.557 122.820 0.052 0.000 1.897 392 A HA 0.099 4.419 4.320 0.000 0.000 0.215 392 A C 2.276 179.902 177.584 0.070 0.000 1.181 392 A CA 1.598 53.666 52.037 0.051 0.000 0.620 392 A CB -0.440 18.587 19.000 0.045 0.000 0.821 392 A HN 0.336 nan 8.150 nan 0.000 0.443 393 R N 0.600 121.147 120.500 0.077 0.000 2.096 393 R HA -0.182 4.159 4.340 0.000 0.000 0.240 393 R C 2.082 178.456 176.300 0.125 0.000 1.139 393 R CA 2.218 58.375 56.100 0.095 0.000 0.952 393 R CB -0.634 29.711 30.300 0.075 0.000 0.854 393 R HN 0.702 nan 8.270 nan 0.000 0.436 394 I N -1.938 118.696 120.570 0.107 0.000 2.439 394 I HA -0.102 4.068 4.170 0.000 0.000 0.251 394 I C 1.834 178.031 176.117 0.133 0.000 1.139 394 I CA 0.876 62.254 61.300 0.130 0.000 1.438 394 I CB -0.297 37.762 38.000 0.099 0.000 1.085 394 I HN -0.069 nan 8.210 nan 0.000 0.427 395 V N 2.436 122.406 119.914 0.094 0.000 2.358 395 V HA -0.105 4.016 4.120 0.000 0.000 0.246 395 V C 2.881 179.016 176.094 0.068 0.000 1.047 395 V CA 2.100 64.440 62.300 0.066 0.000 1.035 395 V CB -1.454 30.393 31.823 0.040 0.000 0.658 395 V HN 0.628 nan 8.190 nan 0.000 0.452 396 G N -1.044 107.817 108.800 0.101 0.000 2.422 396 G HA2 -0.317 3.643 3.960 0.000 0.000 0.218 396 G HA3 -0.317 3.643 3.960 0.000 0.000 0.218 396 G C 1.445 176.470 174.900 0.208 0.000 1.146 396 G CA 1.164 46.343 45.100 0.131 0.000 0.769 396 G HN 0.623 nan 8.290 nan 0.000 0.547 397 H N 0.523 119.673 119.070 0.134 0.000 2.321 397 H HA 0.097 4.653 4.556 0.000 0.000 0.300 397 H C 2.561 177.943 175.328 0.090 0.000 1.087 397 H CA 1.314 57.449 56.048 0.144 0.000 1.319 397 H CB -0.286 29.556 29.762 0.134 0.000 1.379 397 H HN 0.250 nan 8.280 nan 0.000 0.501 398 L N -0.058 121.163 121.223 -0.004 0.000 2.043 398 L HA -0.238 4.102 4.340 0.000 0.000 0.212 398 L C 2.755 179.546 176.870 -0.131 0.000 1.075 398 L CA 1.961 56.753 54.840 -0.081 0.000 0.752 398 L CB -0.947 41.102 42.059 -0.017 0.000 0.891 398 L HN 0.552 nan 8.230 nan 0.000 0.432 399 T N -4.167 110.314 114.554 -0.122 0.000 2.759 399 T HA -0.240 4.110 4.350 0.000 0.000 0.269 399 T C 1.796 176.311 174.700 -0.307 0.000 1.042 399 T CA 1.357 63.328 62.100 -0.216 0.000 1.140 399 T CB -0.462 68.249 68.868 -0.262 0.000 0.864 399 T HN 0.387 nan 8.240 nan 0.000 0.455 400 H N 0.805 119.787 119.070 -0.146 0.000 2.415 400 H HA 0.436 4.992 4.556 0.000 0.000 0.297 400 H C 2.689 177.881 175.328 -0.226 0.000 1.048 400 H CA 1.167 57.117 56.048 -0.163 0.000 1.365 400 H CB -0.264 29.416 29.762 -0.137 0.000 1.421 400 H HN 0.576 nan 8.280 nan 0.000 0.533 401 A N 1.159 123.836 122.820 -0.238 0.000 2.021 401 A HA 0.115 4.435 4.320 0.000 0.000 0.216 401 A C 1.334 178.821 177.584 -0.162 0.000 1.163 401 A CA -0.106 51.770 52.037 -0.268 0.000 0.676 401 A CB -0.384 18.336 19.000 -0.468 0.000 0.818 401 A HN 0.113 nan 8.150 nan 0.000 0.453 402 L N 0.906 122.042 121.223 -0.145 0.000 2.461 402 L HA 0.108 4.448 4.340 0.000 0.000 0.272 402 L C 0.176 176.986 176.870 -0.101 0.000 1.197 402 L CA -0.052 54.722 54.840 -0.110 0.000 0.836 402 L CB 0.620 42.612 42.059 -0.111 0.000 1.105 402 L HN 0.254 nan 8.230 nan 0.000 0.477 403 K N 1.804 122.153 120.400 -0.086 0.000 2.087 403 K HA 0.218 4.538 4.320 0.000 0.000 0.255 403 K C -0.339 176.205 176.600 -0.094 0.000 0.988 403 K CA -0.756 55.483 56.287 -0.080 0.000 0.915 403 K CB 0.695 33.157 32.500 -0.062 0.000 1.043 403 K HN 0.456 nan 8.250 nan 0.000 0.457 404 Q N 0.442 120.190 119.800 -0.087 0.000 2.304 404 Q HA -0.088 4.253 4.340 0.000 0.000 0.315 404 Q C 0.659 176.588 176.000 -0.119 0.000 1.075 404 Q CA 1.511 57.255 55.803 -0.098 0.000 0.988 404 Q CB 0.017 28.709 28.738 -0.077 0.000 1.146 404 Q HN 0.844 nan 8.270 nan 0.000 0.383 405 G N 3.014 111.716 108.800 -0.162 0.000 2.253 405 G HA2 -0.289 3.671 3.960 0.000 0.000 0.251 405 G HA3 -0.289 3.671 3.960 0.000 0.000 0.251 405 G C -0.237 174.474 174.900 -0.315 0.000 0.998 405 G CA 0.356 45.327 45.100 -0.215 0.000 0.621 405 G HN 0.673 nan 8.290 nan 0.000 0.524 406 E N -0.209 119.848 120.200 -0.239 0.000 2.366 406 E HA 0.472 4.822 4.350 0.000 0.000 0.266 406 E C -0.639 175.789 176.600 -0.287 0.000 1.051 406 E CA -0.377 55.901 56.400 -0.204 0.000 0.884 406 E CB 0.578 30.217 29.700 -0.101 0.000 1.006 406 E HN 0.353 nan 8.360 nan 0.000 0.417 407 Y N 0.042 120.289 120.300 -0.087 0.000 2.323 407 Y HA 0.456 5.006 4.550 0.000 0.000 0.331 407 Y C 0.767 176.572 175.900 -0.160 0.000 1.092 407 Y CA -0.409 57.621 58.100 -0.117 0.000 1.150 407 Y CB 1.946 40.330 38.460 -0.127 0.000 1.200 407 Y HN 0.507 nan 8.280 nan 0.000 0.472 408 G N 3.218 112.016 108.800 -0.003 0.000 2.495 408 G HA2 0.621 4.581 3.960 0.000 0.000 0.318 408 G HA3 0.621 4.581 3.960 0.000 0.000 0.318 408 G C -2.042 172.767 174.900 -0.152 0.000 1.257 408 G CA -0.752 44.287 45.100 -0.102 0.000 0.962 408 G HN 0.631 nan 8.290 nan 0.000 0.483 409 L N 1.794 122.844 121.223 -0.287 0.000 2.376 409 L HA 0.785 5.125 4.340 0.000 0.000 0.275 409 L C 0.016 176.836 176.870 -0.085 0.000 0.987 409 L CA -0.824 53.854 54.840 -0.270 0.000 0.828 409 L CB 1.716 43.407 42.059 -0.614 0.000 1.249 409 L HN 0.648 nan 8.230 nan 0.000 0.409 410 A N 3.282 126.108 122.820 0.010 0.000 2.318 410 A HA 0.819 5.139 4.320 0.000 0.000 0.324 410 A C -0.560 177.085 177.584 0.101 0.000 1.170 410 A CA -0.289 51.795 52.037 0.079 0.000 0.810 410 A CB 1.405 20.448 19.000 0.071 0.000 1.198 410 A HN 0.693 nan 8.150 nan 0.000 0.484 411 S N 1.497 117.276 115.700 0.131 0.000 2.569 411 S HA 0.827 5.297 4.470 0.000 0.000 0.280 411 S C -0.817 173.845 174.600 0.104 0.000 1.111 411 S CA -0.579 57.696 58.200 0.126 0.000 0.887 411 S CB 1.444 64.739 63.200 0.158 0.000 1.095 411 S HN 1.360 nan 8.310 nan 0.000 0.476 412 I N 1.704 122.332 120.570 0.096 0.000 2.649 412 I HA 0.472 4.642 4.170 0.000 0.000 0.289 412 I C -0.401 175.773 176.117 0.096 0.000 1.222 412 I CA -0.747 60.602 61.300 0.082 0.000 1.046 412 I CB 1.265 39.305 38.000 0.067 0.000 1.272 412 I HN 1.234 nan 8.210 nan 0.000 0.425 413 C N 5.436 124.806 119.300 0.117 0.000 2.580 413 C HA 0.684 5.144 4.460 0.000 0.000 0.371 413 C C -0.242 174.785 174.990 0.061 0.000 1.308 413 C CA -0.311 58.800 59.018 0.156 0.000 2.428 413 C CB 0.505 28.441 27.740 0.327 0.000 2.529 413 C HN 0.882 nan 8.230 nan 0.000 0.657 414 N N 0.316 119.023 118.700 0.012 0.000 2.331 414 N HA 0.410 5.150 4.740 0.000 0.000 0.280 414 N C -0.335 175.044 175.510 -0.219 0.000 1.155 414 N CA -0.242 52.745 53.050 -0.106 0.000 0.822 414 N CB 1.677 40.144 38.487 -0.033 0.000 1.619 414 N HN 1.110 nan 8.380 nan 0.000 0.476 415 G N -0.890 107.716 108.800 -0.323 0.000 2.391 415 G HA2 0.337 4.297 3.960 0.000 0.000 0.234 415 G HA3 0.337 4.297 3.960 0.000 0.000 0.234 415 G C 1.183 176.052 174.900 -0.051 0.000 1.284 415 G CA 0.560 45.489 45.100 -0.283 0.000 0.873 415 G HN 1.438 nan 8.290 nan 0.000 0.549 416 G N 0.043 108.888 108.800 0.074 0.000 2.194 416 G HA2 0.216 4.176 3.960 0.000 0.000 0.236 416 G HA3 0.216 4.176 3.960 0.000 0.000 0.236 416 G C 1.363 176.355 174.900 0.152 0.000 0.987 416 G CA 0.904 46.119 45.100 0.191 0.000 0.635 416 G HN 2.686 nan 8.290 nan 0.000 0.520 417 G N -1.145 107.762 108.800 0.178 0.000 2.138 417 G HA2 0.342 4.302 3.960 0.000 0.000 0.193 417 G HA3 0.342 4.302 3.960 0.000 0.000 0.193 417 G C 1.092 176.085 174.900 0.155 0.000 0.998 417 G CA 0.839 46.058 45.100 0.198 0.000 0.668 417 G HN 2.006 nan 8.290 nan 0.000 0.516 418 G N -0.740 108.135 108.800 0.125 0.000 2.488 418 G HA2 0.982 4.942 3.960 0.000 0.000 0.318 418 G HA3 0.982 4.942 3.960 0.000 0.000 0.318 418 G C -0.111 174.864 174.900 0.125 0.000 1.188 418 G CA 0.123 45.285 45.100 0.103 0.000 0.944 418 G HN 1.673 nan 8.290 nan 0.000 0.495 419 A N -0.470 122.419 122.820 0.114 0.000 2.594 419 A HA 0.796 5.116 4.320 0.000 0.000 0.295 419 A C -0.465 177.180 177.584 0.101 0.000 1.071 419 A CA -0.507 51.599 52.037 0.115 0.000 0.685 419 A CB 1.477 20.561 19.000 0.140 0.000 1.285 419 A HN 0.946 nan 8.150 nan 0.000 0.405 420 S N -0.511 115.245 115.700 0.094 0.000 2.568 420 S HA 0.909 5.379 4.470 0.000 0.000 0.302 420 S C -0.264 174.400 174.600 0.105 0.000 1.082 420 S CA 0.042 58.299 58.200 0.095 0.000 1.009 420 S CB 1.792 65.034 63.200 0.069 0.000 1.069 420 S HN 1.898 nan 8.310 nan 0.000 0.500 421 A N 2.059 124.952 122.820 0.122 0.000 2.515 421 A HA 0.869 5.189 4.320 0.000 0.000 0.298 421 A C -1.142 176.528 177.584 0.144 0.000 1.059 421 A CA -0.632 51.477 52.037 0.120 0.000 0.698 421 A CB 1.602 20.672 19.000 0.117 0.000 1.289 421 A HN 0.810 nan 8.150 nan 0.000 0.404 422 M N 1.928 121.598 119.600 0.116 0.000 2.386 422 M HA 0.681 5.161 4.480 0.000 0.000 0.293 422 M C -2.285 174.057 176.300 0.070 0.000 1.120 422 M CA -0.882 54.504 55.300 0.142 0.000 0.909 422 M CB 1.865 34.539 32.600 0.122 0.000 1.661 422 M HN 0.759 nan 8.290 nan 0.000 0.452 423 L N 6.767 128.031 121.223 0.068 0.000 2.322 423 L HA 0.777 5.117 4.340 0.000 0.000 0.281 423 L C -1.228 175.683 176.870 0.068 0.000 1.014 423 L CA -0.425 54.427 54.840 0.020 0.000 0.815 423 L CB 1.511 43.553 42.059 -0.029 0.000 1.247 423 L HN 0.731 nan 8.230 nan 0.000 0.421 424 I N 1.302 121.908 120.570 0.061 0.000 2.892 424 I HA 0.637 4.807 4.170 0.000 0.000 0.306 424 I C -1.276 174.875 176.117 0.056 0.000 1.078 424 I CA -0.747 60.586 61.300 0.054 0.000 1.032 424 I CB 2.121 40.127 38.000 0.011 0.000 1.229 424 I HN 0.771 nan 8.210 nan 0.000 0.435 425 Q N 3.235 123.021 119.800 -0.023 0.000 2.337 425 Q HA 0.377 4.718 4.340 0.000 0.000 0.270 425 Q C -1.156 174.738 176.000 -0.178 0.000 1.043 425 Q CA -0.944 54.738 55.803 -0.202 0.000 0.794 425 Q CB 2.149 30.669 28.738 -0.363 0.000 1.281 425 Q HN 0.641 nan 8.270 nan 0.000 0.446 426 K N 3.259 123.539 120.400 -0.200 0.000 2.350 426 K HA 0.279 4.599 4.320 0.000 0.000 0.279 426 K C -0.958 175.553 176.600 -0.149 0.000 1.027 426 K CA 0.126 56.320 56.287 -0.155 0.000 0.969 426 K CB 0.356 32.770 32.500 -0.145 0.000 0.954 426 K HN 0.570 nan 8.250 nan 0.000 0.474 427 L N 0.000 121.154 121.223 -0.115 0.000 2.949 427 L HA 0.000 4.340 4.340 0.000 0.000 0.249 427 L CA 0.000 54.782 54.840 -0.096 0.000 0.813 427 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502