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 3ei4_1_F DATA FIRST_RESID 54 DATA SEQUENCE WVGLAGPQIL PPCRSIVRTL HQHKLGRASW PSVQQGLQQS FLHTLDSYRI DATA SEQUENCE LQKAAPFDRR ATSLAWHPTH PSTVAVGSKG GDIMLWNFGI KDKPTFIKGI DATA SEQUENCE GAGGSITGLK FNPLNTNQFY ASSMEGTTRL QDFKGNILRV FASSDTINIW DATA SEQUENCE FCSLDVSASS RMVVTGDNVG NVILLNMDGK ELWNLRMHKK KVTHVALNPC DATA SEQUENCE CDWFLATASV DQTVKIWDLR QVRGKASFLY SLPHRHPVNA ACFSPDGARL DATA SEQUENCE LTTDQKSEIR VYSASQWDCP LGLIPHPHRH FQHLTPIKAA WHPRYNLIVV DATA SEQUENCE GRYPDPNFKS CTPYELRTID VFDGNSGKMM CQLYDPESSG ISSLNEFNPM DATA SEQUENCE GDTLASAMGY HILIWSQE 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 54 W HA 0.000 nan 4.660 nan 0.000 0.303 54 W C 0.000 176.505 176.519 -0.023 0.000 1.175 54 W CA 0.000 57.325 57.345 -0.033 0.000 1.226 54 W CB 0.000 29.443 29.460 -0.028 0.000 1.126 55 V N 3.298 123.433 119.914 0.369 0.000 2.488 55 V HA 0.497 4.617 4.120 -0.000 0.000 0.277 55 V C 1.237 177.409 176.094 0.130 0.000 1.046 55 V CA 0.546 62.981 62.300 0.226 0.000 0.986 55 V CB 0.354 32.228 31.823 0.085 0.000 0.989 55 V HN 0.244 nan 8.190 nan 0.000 0.475 56 G N 6.390 115.256 108.800 0.111 0.000 2.778 56 G HA2 0.426 4.386 3.960 -0.000 0.000 0.287 56 G HA3 0.426 4.386 3.960 -0.000 0.000 0.287 56 G C -0.067 174.854 174.900 0.035 0.000 0.747 56 G CA 0.026 45.161 45.100 0.058 0.000 1.961 56 G HN 1.615 nan 8.290 nan 0.000 0.539 57 L N -0.342 120.896 121.223 0.026 0.000 1.299 57 L HA -0.109 4.231 4.340 -0.000 0.000 0.392 57 L C 0.476 177.354 176.870 0.013 0.000 1.003 57 L CA -0.113 54.734 54.840 0.013 0.000 1.227 57 L CB -1.710 40.349 42.059 -0.000 0.000 0.619 57 L HN 1.233 nan 8.230 nan 0.000 0.333 58 A N 4.225 127.048 122.820 0.005 0.000 3.311 58 A HA 0.518 4.838 4.320 -0.000 0.000 0.285 58 A C 1.682 179.259 177.584 -0.011 0.000 2.091 58 A CA 1.177 53.211 52.037 -0.005 0.000 1.442 58 A CB -2.059 16.933 19.000 -0.014 0.000 0.870 58 A HN 2.969 nan 8.150 nan 0.000 0.583 59 G N 2.281 111.080 108.800 -0.003 0.000 3.137 59 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.686 59 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.686 59 G C -1.824 173.067 174.900 -0.016 0.000 0.988 59 G CA -0.341 44.754 45.100 -0.008 0.000 0.789 59 G HN 0.525 nan 8.290 nan 0.000 0.544 60 P HA 0.143 nan 4.420 nan 0.000 0.228 60 P C 0.485 177.755 177.300 -0.051 0.000 1.748 60 P CA -0.281 62.796 63.100 -0.039 0.000 0.909 60 P CB -0.188 31.485 31.700 -0.045 0.000 1.882 61 Q N 0.537 120.312 119.800 -0.042 0.000 2.398 61 Q HA -0.043 4.297 4.340 -0.000 0.000 0.329 61 Q C 0.431 176.397 176.000 -0.056 0.000 1.079 61 Q CA 0.624 56.401 55.803 -0.045 0.000 1.041 61 Q CB -0.064 28.653 28.738 -0.036 0.000 1.084 61 Q HN 0.339 nan 8.270 nan 0.000 0.386 62 I N 5.313 125.846 120.570 -0.061 0.000 2.269 62 I HA 0.156 4.326 4.170 -0.000 0.000 0.293 62 I C -0.052 176.032 176.117 -0.056 0.000 1.106 62 I CA -0.154 61.102 61.300 -0.074 0.000 1.248 62 I CB -0.594 37.353 38.000 -0.087 0.000 1.444 62 I HN 0.931 nan 8.210 nan 0.000 0.497 63 L N 5.622 126.814 121.223 -0.052 0.000 6.780 63 L HA -0.252 4.088 4.340 -0.000 0.000 0.053 63 L C -1.977 174.882 176.870 -0.018 0.000 1.778 63 L CA 0.749 55.569 54.840 -0.032 0.000 1.657 63 L CB -1.819 40.221 42.059 -0.032 0.000 2.738 63 L HN 0.533 nan 8.230 nan 0.000 1.065 64 P HA 0.272 nan 4.420 nan 0.000 0.281 64 P C -2.563 174.733 177.300 -0.006 0.000 1.249 64 P CA -1.421 61.679 63.100 0.001 0.000 0.810 64 P CB 0.095 31.805 31.700 0.017 0.000 1.008 65 P HA -0.191 nan 4.420 nan 0.000 0.255 65 P C 0.318 177.609 177.300 -0.015 0.000 1.132 65 P CA 0.688 63.781 63.100 -0.011 0.000 0.766 65 P CB -0.776 30.919 31.700 -0.009 0.000 0.715 66 C N 0.539 119.827 119.300 -0.021 0.000 4.570 66 C HA -0.254 4.206 4.460 -0.000 0.000 0.280 66 C C 1.233 176.204 174.990 -0.031 0.000 1.622 66 C CA 0.838 59.840 59.018 -0.027 0.000 1.837 66 C CB -3.110 24.614 27.740 -0.026 0.000 1.869 66 C HN 1.044 nan 8.230 nan 0.000 0.686 67 R N -0.607 119.878 120.500 -0.026 0.000 2.837 67 R HA 0.057 4.397 4.340 -0.000 0.000 0.264 67 R C 0.041 176.323 176.300 -0.030 0.000 0.906 67 R CA 1.927 58.010 56.100 -0.027 0.000 0.711 67 R CB -2.384 27.894 30.300 -0.037 0.000 1.701 67 R HN 2.160 nan 8.270 nan 0.000 0.514 68 S N 0.877 116.564 115.700 -0.021 0.000 2.523 68 S HA 0.474 4.944 4.470 -0.000 0.000 0.275 68 S C 1.692 176.289 174.600 -0.005 0.000 1.281 68 S CA -0.126 58.062 58.200 -0.020 0.000 1.050 68 S CB 0.680 63.872 63.200 -0.014 0.000 0.937 68 S HN 0.658 nan 8.310 nan 0.000 0.492 69 I N 5.442 126.009 120.570 -0.005 0.000 2.185 69 I HA -0.205 3.965 4.170 -0.000 0.000 0.246 69 I C 2.332 178.473 176.117 0.040 0.000 1.088 69 I CA 1.414 62.722 61.300 0.014 0.000 1.347 69 I CB -0.445 37.567 38.000 0.020 0.000 1.041 69 I HN 0.652 nan 8.210 nan 0.000 0.415 70 V N 0.073 120.009 119.914 0.038 0.000 2.287 70 V HA -0.335 3.784 4.120 -0.000 0.000 0.248 70 V C 2.592 178.731 176.094 0.074 0.000 1.053 70 V CA 2.196 64.529 62.300 0.055 0.000 1.027 70 V CB -0.843 30.999 31.823 0.032 0.000 0.646 70 V HN 0.378 nan 8.190 nan 0.000 0.447 71 R N -0.233 120.295 120.500 0.047 0.000 2.096 71 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 71 R C 2.398 178.747 176.300 0.082 0.000 1.127 71 R CA 2.061 58.194 56.100 0.054 0.000 0.968 71 R CB -0.402 29.912 30.300 0.022 0.000 0.861 71 R HN 0.599 nan 8.270 nan 0.000 0.440 72 T N 0.915 115.506 114.554 0.061 0.000 2.770 72 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 72 T C 1.758 176.522 174.700 0.107 0.000 1.039 72 T CA 0.987 63.121 62.100 0.056 0.000 1.142 72 T CB -0.080 68.794 68.868 0.010 0.000 0.868 72 T HN 0.143 nan 8.240 nan 0.000 0.435 73 L N 0.217 121.515 121.223 0.125 0.000 2.046 73 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 73 L C 2.734 179.707 176.870 0.172 0.000 1.077 73 L CA 1.446 56.388 54.840 0.170 0.000 0.747 73 L CB -0.626 41.522 42.059 0.147 0.000 0.896 73 L HN 0.422 nan 8.230 nan 0.000 0.432 74 H N -0.183 118.932 119.070 0.076 0.000 2.357 74 H HA -0.139 4.417 4.556 -0.000 0.000 0.301 74 H C 2.251 177.619 175.328 0.067 0.000 1.082 74 H CA 1.315 57.397 56.048 0.057 0.000 1.342 74 H CB 0.334 30.118 29.762 0.037 0.000 1.389 74 H HN 0.339 nan 8.280 nan 0.000 0.511 75 Q N 0.079 119.974 119.800 0.159 0.000 2.077 75 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 75 Q C 2.346 178.410 176.000 0.107 0.000 0.989 75 Q CA 1.657 57.526 55.803 0.110 0.000 0.853 75 Q CB -0.718 28.082 28.738 0.104 0.000 0.907 75 Q HN 0.611 nan 8.270 nan 0.000 0.418 76 H N 1.032 120.116 119.070 0.023 0.000 2.387 76 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 76 H C 1.968 177.296 175.328 -0.000 0.000 1.099 76 H CA 1.946 58.022 56.048 0.047 0.000 1.315 76 H CB 0.048 29.876 29.762 0.109 0.000 1.380 76 H HN 0.097 nan 8.280 nan 0.000 0.513 77 K N -0.147 120.185 120.400 -0.113 0.000 2.097 77 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 77 K C 2.144 178.614 176.600 -0.216 0.000 1.049 77 K CA 1.257 57.392 56.287 -0.253 0.000 0.933 77 K CB -0.060 32.239 32.500 -0.336 0.000 0.717 77 K HN 0.316 nan 8.250 nan 0.000 0.442 78 L N -0.883 120.227 121.223 -0.188 0.000 2.478 78 L HA 0.007 4.347 4.340 -0.000 0.000 0.223 78 L C 1.396 178.242 176.870 -0.039 0.000 1.140 78 L CA 0.798 55.572 54.840 -0.111 0.000 0.842 78 L CB 0.006 42.027 42.059 -0.064 0.000 0.953 78 L HN 0.609 nan 8.230 nan 0.000 0.452 79 G N -0.373 108.421 108.800 -0.010 0.000 2.213 79 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.236 79 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.236 79 G C 1.035 175.970 174.900 0.059 0.000 0.991 79 G CA -0.155 44.962 45.100 0.029 0.000 0.629 79 G HN 0.223 nan 8.290 nan 0.000 0.517 80 R N 0.680 121.212 120.500 0.053 0.000 2.323 80 R HA 0.458 4.798 4.340 -0.000 0.000 0.198 80 R C 0.910 177.249 176.300 0.066 0.000 0.988 80 R CA 1.013 57.144 56.100 0.053 0.000 1.041 80 R CB 0.120 30.447 30.300 0.045 0.000 0.926 80 R HN 0.863 nan 8.270 nan 0.000 0.476 81 A N 1.081 123.964 122.820 0.105 0.000 2.357 81 A HA 0.252 4.572 4.320 -0.000 0.000 0.295 81 A C -0.010 177.622 177.584 0.080 0.000 1.121 81 A CA -0.527 51.560 52.037 0.083 0.000 0.742 81 A CB 1.219 20.271 19.000 0.086 0.000 1.181 81 A HN 0.117 nan 8.150 nan 0.000 0.454 82 S N 3.569 119.287 115.700 0.030 0.000 2.593 82 S HA -0.068 4.402 4.470 -0.000 0.000 0.300 82 S C 1.145 175.728 174.600 -0.028 0.000 1.267 82 S CA 0.396 58.610 58.200 0.025 0.000 1.065 82 S CB -0.002 63.194 63.200 -0.007 0.000 0.807 82 S HN 0.954 nan 8.310 nan 0.000 0.499 83 W N 6.303 127.519 121.300 -0.140 0.000 2.333 83 W HA -0.084 4.576 4.660 -0.000 0.000 0.316 83 W C -1.600 174.819 176.519 -0.166 0.000 1.215 83 W CA 1.628 58.827 57.345 -0.243 0.000 1.278 83 W CB -1.843 27.529 29.460 -0.146 0.000 1.154 83 W HN 0.648 nan 8.180 nan 0.000 0.486 84 P HA -0.203 nan 4.420 nan 0.000 0.218 84 P C 1.813 178.891 177.300 -0.369 0.000 1.147 84 P CA 2.749 65.642 63.100 -0.344 0.000 0.827 84 P CB -0.226 31.407 31.700 -0.111 0.000 0.778 85 S N -1.116 114.399 115.700 -0.308 0.000 2.336 85 S HA -0.077 4.392 4.470 -0.000 0.000 0.216 85 S C 1.989 176.389 174.600 -0.334 0.000 1.032 85 S CA 1.177 59.231 58.200 -0.244 0.000 0.973 85 S CB -1.158 61.952 63.200 -0.149 0.000 0.888 85 S HN -0.042 nan 8.310 nan 0.000 0.455 86 V N 2.427 122.075 119.914 -0.445 0.000 2.278 86 V HA -0.306 3.814 4.120 -0.000 0.000 0.251 86 V C 2.578 178.286 176.094 -0.644 0.000 1.062 86 V CA 2.300 64.301 62.300 -0.498 0.000 1.038 86 V CB -1.048 30.387 31.823 -0.647 0.000 0.646 86 V HN 0.411 nan 8.190 nan 0.000 0.447 87 Q N 0.401 119.551 119.800 -1.084 0.000 2.047 87 Q HA -0.344 3.996 4.340 -0.000 0.000 0.211 87 Q C 2.287 178.086 176.000 -0.336 0.000 1.005 87 Q CA 2.794 58.100 55.803 -0.828 0.000 0.866 87 Q CB -0.514 27.718 28.738 -0.843 0.000 0.938 87 Q HN 0.647 nan 8.270 nan 0.000 0.414 88 Q N -0.649 118.978 119.800 -0.289 0.000 2.135 88 Q HA -0.067 4.272 4.340 -0.000 0.000 0.204 88 Q C 1.875 177.783 176.000 -0.153 0.000 0.981 88 Q CA 2.058 57.759 55.803 -0.171 0.000 0.856 88 Q CB -0.989 27.663 28.738 -0.143 0.000 0.902 88 Q HN 0.523 nan 8.270 nan 0.000 0.425 89 G N 0.364 109.064 108.800 -0.167 0.000 2.446 89 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 89 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 89 G C 1.355 176.195 174.900 -0.100 0.000 1.168 89 G CA 0.985 46.014 45.100 -0.118 0.000 0.771 89 G HN 0.396 nan 8.290 nan 0.000 0.551 90 L N 0.009 121.176 121.223 -0.093 0.000 2.012 90 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 90 L C 2.987 179.718 176.870 -0.231 0.000 1.073 90 L CA 1.775 56.598 54.840 -0.028 0.000 0.748 90 L CB -0.594 41.554 42.059 0.147 0.000 0.891 90 L HN 0.338 nan 8.230 nan 0.000 0.431 91 Q N -0.125 119.485 119.800 -0.317 0.000 2.152 91 Q HA -0.284 4.056 4.340 -0.000 0.000 0.206 91 Q C 2.257 178.060 176.000 -0.327 0.000 0.985 91 Q CA 1.814 57.263 55.803 -0.591 0.000 0.863 91 Q CB -0.003 28.584 28.738 -0.251 0.000 0.904 91 Q HN 0.531 nan 8.270 nan 0.000 0.422 92 Q N -0.661 119.028 119.800 -0.184 0.000 2.046 92 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 92 Q C 2.269 178.219 176.000 -0.085 0.000 0.975 92 Q CA 1.391 57.125 55.803 -0.114 0.000 0.836 92 Q CB -0.137 28.547 28.738 -0.091 0.000 0.896 92 Q HN 0.331 nan 8.270 nan 0.000 0.428 93 S N 0.196 115.851 115.700 -0.075 0.000 2.370 93 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 93 S C 1.654 176.250 174.600 -0.007 0.000 1.033 93 S CA 1.201 59.395 58.200 -0.010 0.000 1.011 93 S CB -0.336 62.873 63.200 0.015 0.000 0.852 93 S HN 0.439 nan 8.310 nan 0.000 0.457 94 F N 1.914 121.689 119.950 -0.292 0.000 2.051 94 F HA -0.021 4.506 4.527 -0.000 0.000 0.296 94 F C 1.950 177.570 175.800 -0.301 0.000 1.122 94 F CA 1.671 59.452 58.000 -0.364 0.000 1.201 94 F CB -0.616 37.896 39.000 -0.813 0.000 0.978 94 F HN 0.179 nan 8.300 nan 0.000 0.472 95 L N -0.161 120.917 121.223 -0.243 0.000 2.129 95 L HA -0.329 4.011 4.340 -0.000 0.000 0.212 95 L C 2.736 179.459 176.870 -0.246 0.000 1.087 95 L CA 1.891 56.565 54.840 -0.277 0.000 0.757 95 L CB -0.974 41.021 42.059 -0.107 0.000 0.896 95 L HN 0.428 nan 8.230 nan 0.000 0.434 96 H N -0.299 118.630 119.070 -0.236 0.000 2.326 96 H HA -0.162 4.393 4.556 -0.000 0.000 0.301 96 H C 2.251 177.482 175.328 -0.162 0.000 1.081 96 H CA 1.951 57.904 56.048 -0.159 0.000 1.334 96 H CB 0.244 29.948 29.762 -0.097 0.000 1.385 96 H HN 0.432 nan 8.280 nan 0.000 0.504 97 T N -0.450 113.927 114.554 -0.294 0.000 2.881 97 T HA -0.154 4.196 4.350 -0.000 0.000 0.270 97 T C 2.062 176.628 174.700 -0.223 0.000 1.068 97 T CA 1.085 63.041 62.100 -0.240 0.000 1.131 97 T CB -0.608 68.209 68.868 -0.086 0.000 0.871 97 T HN 0.179 nan 8.240 nan 0.000 0.479 98 L N 1.562 122.442 121.223 -0.572 0.000 2.275 98 L HA 0.033 4.373 4.340 -0.000 0.000 0.215 98 L C 1.826 178.559 176.870 -0.228 0.000 1.119 98 L CA 1.559 55.999 54.840 -0.667 0.000 0.790 98 L CB -0.625 40.880 42.059 -0.922 0.000 0.919 98 L HN 0.161 nan 8.230 nan 0.000 0.443 99 D N -1.205 119.079 120.400 -0.193 0.000 2.178 99 D HA -0.111 4.529 4.640 -0.000 0.000 0.202 99 D C 2.129 178.414 176.300 -0.025 0.000 0.974 99 D CA 1.467 55.410 54.000 -0.094 0.000 0.841 99 D CB 0.136 40.877 40.800 -0.098 0.000 0.953 99 D HN 0.542 nan 8.370 nan 0.000 0.478 100 S N -0.766 114.914 115.700 -0.034 0.000 2.548 100 S HA -0.049 4.421 4.470 -0.000 0.000 0.215 100 S C 1.733 176.412 174.600 0.132 0.000 0.976 100 S CA -0.311 57.904 58.200 0.024 0.000 0.908 100 S CB -0.365 62.810 63.200 -0.042 0.000 0.781 100 S HN 0.078 nan 8.310 nan 0.000 0.519 101 Y N 3.666 123.958 120.300 -0.013 0.000 2.465 101 Y HA -0.133 4.417 4.550 -0.000 0.000 0.289 101 Y C 2.426 178.465 175.900 0.232 0.000 1.150 101 Y CA 0.908 59.065 58.100 0.095 0.000 1.293 101 Y CB -0.681 37.830 38.460 0.085 0.000 0.977 101 Y HN 0.479 nan 8.280 nan 0.000 0.556 102 R N 0.517 121.217 120.500 0.332 0.000 2.295 102 R HA -0.222 4.118 4.340 -0.000 0.000 0.265 102 R C 0.128 176.607 176.300 0.298 0.000 1.203 102 R CA 1.513 57.826 56.100 0.355 0.000 1.023 102 R CB -1.451 28.963 30.300 0.190 0.000 0.880 102 R HN 0.272 nan 8.270 nan 0.000 0.481 103 I N 2.078 122.740 120.570 0.153 0.000 2.371 103 I HA 0.116 4.286 4.170 -0.000 0.000 0.290 103 I C 0.059 176.088 176.117 -0.146 0.000 1.028 103 I CA -0.735 60.553 61.300 -0.021 0.000 1.345 103 I CB 1.345 39.319 38.000 -0.044 0.000 1.407 103 I HN 0.034 nan 8.210 nan 0.000 0.501 104 L N 7.454 128.441 121.223 -0.393 0.000 2.385 104 L HA 0.184 4.524 4.340 -0.000 0.000 0.285 104 L C 0.218 176.900 176.870 -0.314 0.000 1.125 104 L CA 0.099 54.603 54.840 -0.561 0.000 0.890 104 L CB -0.414 41.202 42.059 -0.740 0.000 1.251 104 L HN 0.594 nan 8.230 nan 0.000 0.445 105 Q N 5.925 125.575 119.800 -0.250 0.000 2.673 105 Q HA 0.340 4.680 4.340 -0.000 0.000 0.224 105 Q C -1.012 174.875 176.000 -0.187 0.000 1.226 105 Q CA -0.390 55.309 55.803 -0.175 0.000 1.019 105 Q CB 0.451 29.108 28.738 -0.135 0.000 1.312 105 Q HN 0.309 nan 8.270 nan 0.000 0.566 106 K N 0.281 120.605 120.400 -0.128 0.000 1.911 106 K HA 0.036 4.356 4.320 -0.000 0.000 1.037 106 K C -1.708 174.906 176.600 0.023 0.000 0.953 106 K CA 0.150 56.433 56.287 -0.008 0.000 0.921 106 K CB -1.076 31.411 32.500 -0.021 0.000 3.484 106 K HN 0.541 nan 8.250 nan 0.000 0.103 107 A N 1.475 124.357 122.820 0.104 0.000 2.469 107 A HA 1.013 5.333 4.320 -0.000 0.000 0.299 107 A C -1.180 176.466 177.584 0.104 0.000 1.098 107 A CA 0.155 52.243 52.037 0.086 0.000 0.737 107 A CB 2.128 21.105 19.000 -0.038 0.000 1.312 107 A HN 1.298 nan 8.150 nan 0.000 0.414 108 A N 1.103 123.961 122.820 0.064 0.000 2.597 108 A HA 0.919 5.239 4.320 -0.000 0.000 0.292 108 A C -3.284 174.243 177.584 -0.094 0.000 1.057 108 A CA -0.955 51.005 52.037 -0.128 0.000 0.674 108 A CB 1.407 20.046 19.000 -0.601 0.000 1.278 108 A HN 0.671 nan 8.150 nan 0.000 0.416 109 P HA 0.790 nan 4.420 nan 0.000 0.350 109 P C -0.070 177.061 177.300 -0.282 0.000 1.178 109 P CA 0.012 62.960 63.100 -0.254 0.000 0.790 109 P CB 1.194 32.840 31.700 -0.089 0.000 1.448 110 F N -3.227 116.656 119.950 -0.112 0.000 1.772 110 F HA 0.570 5.097 4.527 -0.000 0.000 0.237 110 F C -0.621 175.124 175.800 -0.093 0.000 1.224 110 F CA -0.393 57.584 58.000 -0.038 0.000 1.315 110 F CB 0.424 39.548 39.000 0.207 0.000 1.872 110 F HN 0.268 nan 8.300 nan 0.000 0.307 111 D N -1.284 119.459 120.400 0.572 0.000 2.913 111 D HA 0.267 4.907 4.640 -0.000 0.000 0.293 111 D C 0.342 176.551 176.300 -0.152 0.000 1.238 111 D CA -0.192 53.807 54.000 -0.002 0.000 0.738 111 D CB 1.227 42.046 40.800 0.032 0.000 1.254 111 D HN 0.328 nan 8.370 nan 0.000 0.429 112 R N -0.083 120.302 120.500 -0.193 0.000 1.196 112 R HA -0.210 4.130 4.340 -0.000 0.000 0.018 112 R C -0.283 175.989 176.300 -0.046 0.000 0.961 112 R CA 2.061 58.128 56.100 -0.055 0.000 1.985 112 R CB -1.172 29.095 30.300 -0.055 0.000 0.134 112 R HN 0.848 nan 8.270 nan 0.000 0.731 113 R N -1.501 118.963 120.500 -0.061 0.000 4.584 113 R HA 0.347 4.687 4.340 -0.000 0.000 0.251 113 R C -1.667 174.701 176.300 0.114 0.000 0.957 113 R CA 0.418 56.518 56.100 0.001 0.000 1.195 113 R CB 0.427 30.773 30.300 0.076 0.000 1.233 113 R HN 0.435 nan 8.270 nan 0.000 0.630 114 A N 1.249 124.105 122.820 0.059 0.000 2.401 114 A HA 0.448 4.768 4.320 -0.000 0.000 0.259 114 A C 0.889 178.512 177.584 0.064 0.000 1.103 114 A CA 0.598 52.682 52.037 0.080 0.000 0.789 114 A CB 0.612 19.592 19.000 -0.034 0.000 1.035 114 A HN 0.838 nan 8.150 nan 0.000 0.491 115 T N -2.027 112.570 114.554 0.072 0.000 3.028 115 T HA 0.344 4.694 4.350 -0.000 0.000 0.262 115 T C 0.263 174.985 174.700 0.036 0.000 0.916 115 T CA 0.498 62.621 62.100 0.040 0.000 0.873 115 T CB 0.097 68.977 68.868 0.020 0.000 1.232 115 T HN 0.542 nan 8.240 nan 0.000 0.529 116 S N 0.713 116.436 115.700 0.038 0.000 2.572 116 S HA 0.708 5.178 4.470 -0.000 0.000 0.274 116 S C -1.620 172.995 174.600 0.024 0.000 1.150 116 S CA -0.766 57.449 58.200 0.026 0.000 0.944 116 S CB 2.246 65.450 63.200 0.007 0.000 1.071 116 S HN 0.425 nan 8.310 nan 0.000 0.479 117 L N 2.673 123.917 121.223 0.035 0.000 2.385 117 L HA 0.892 5.231 4.340 -0.000 0.000 0.273 117 L C -0.957 175.956 176.870 0.072 0.000 0.990 117 L CA -0.509 54.348 54.840 0.028 0.000 0.821 117 L CB 1.534 43.610 42.059 0.028 0.000 1.279 117 L HN 0.852 nan 8.230 nan 0.000 0.412 118 A N 3.824 126.692 122.820 0.081 0.000 2.398 118 A HA 0.529 4.848 4.320 -0.000 0.000 0.301 118 A C -2.058 175.726 177.584 0.333 0.000 1.041 118 A CA -0.404 51.784 52.037 0.250 0.000 0.711 118 A CB 0.895 20.067 19.000 0.286 0.000 1.240 118 A HN 0.767 nan 8.150 nan 0.000 0.420 119 W N 2.267 123.752 121.300 0.308 0.000 2.365 119 W HA 0.333 4.993 4.660 -0.000 0.000 0.316 119 W C 0.909 177.431 176.519 0.004 0.000 1.164 119 W CA 0.183 57.653 57.345 0.208 0.000 1.204 119 W CB 0.712 30.249 29.460 0.128 0.000 1.213 119 W HN 0.731 nan 8.180 nan 0.000 0.539 120 H N 6.509 125.544 119.070 -0.059 0.000 3.034 120 H HA -0.044 4.512 4.556 -0.000 0.000 0.324 120 H C -1.265 173.812 175.328 -0.420 0.000 1.015 120 H CA -0.310 55.183 56.048 -0.925 0.000 1.429 120 H CB 1.272 30.626 29.762 -0.679 0.000 1.429 120 H HN 0.237 nan 8.280 nan 0.000 0.585 121 P HA -0.109 nan 4.420 nan 0.000 0.221 121 P C 0.622 177.774 177.300 -0.248 0.000 1.145 121 P CA 1.274 64.128 63.100 -0.410 0.000 0.795 121 P CB 0.526 31.974 31.700 -0.420 0.000 0.775 122 T N -3.112 111.330 114.554 -0.186 0.000 3.221 122 T HA 0.070 4.420 4.350 -0.000 0.000 0.250 122 T C 0.438 175.234 174.700 0.159 0.000 0.988 122 T CA -0.113 61.995 62.100 0.014 0.000 1.163 122 T CB -0.563 68.318 68.868 0.021 0.000 1.098 122 T HN 0.100 nan 8.240 nan 0.000 0.422 123 H N 3.077 122.300 119.070 0.254 0.000 2.929 123 H HA 0.211 4.767 4.556 -0.000 0.000 0.317 123 H C -2.163 173.175 175.328 0.017 0.000 1.031 123 H CA -2.282 53.732 56.048 -0.057 0.000 1.466 123 H CB 0.050 29.587 29.762 -0.375 0.000 1.482 123 H HN 0.186 nan 8.280 nan 0.000 0.561 124 P HA 0.116 nan 4.420 nan 0.000 0.255 124 P C 0.700 178.055 177.300 0.092 0.000 1.357 124 P CA 0.369 63.496 63.100 0.045 0.000 0.839 124 P CB 0.637 32.346 31.700 0.014 0.000 1.356 125 S N -2.185 113.482 115.700 -0.055 0.000 2.663 125 S HA 0.101 4.571 4.470 -0.000 0.000 0.247 125 S C 0.615 174.816 174.600 -0.664 0.000 1.074 125 S CA 0.131 57.930 58.200 -0.668 0.000 0.955 125 S CB 0.118 62.916 63.200 -0.669 0.000 0.901 125 S HN 0.104 nan 8.310 nan 0.000 0.505 126 T N 2.148 116.594 114.554 -0.179 0.000 2.794 126 T HA 0.523 4.873 4.350 -0.000 0.000 0.296 126 T C -0.594 174.111 174.700 0.008 0.000 0.949 126 T CA 0.042 62.069 62.100 -0.122 0.000 1.101 126 T CB 1.459 70.265 68.868 -0.103 0.000 0.905 126 T HN -0.044 nan 8.240 nan 0.000 0.516 127 V N 2.222 122.083 119.914 -0.088 0.000 2.638 127 V HA 0.722 4.842 4.120 -0.000 0.000 0.306 127 V C -0.280 175.858 176.094 0.073 0.000 1.052 127 V CA -0.958 61.253 62.300 -0.148 0.000 0.885 127 V CB 1.942 33.461 31.823 -0.506 0.000 0.999 127 V HN 1.100 nan 8.190 nan 0.000 0.424 128 A N 4.756 127.665 122.820 0.149 0.000 2.312 128 A HA 0.913 5.233 4.320 -0.000 0.000 0.326 128 A C -0.987 176.596 177.584 -0.001 0.000 1.172 128 A CA -0.482 51.575 52.037 0.034 0.000 0.821 128 A CB 1.530 20.449 19.000 -0.135 0.000 1.166 128 A HN 0.754 nan 8.150 nan 0.000 0.493 129 V N 1.272 121.192 119.914 0.011 0.000 2.760 129 V HA 0.699 4.819 4.120 -0.000 0.000 0.309 129 V C 0.602 176.747 176.094 0.085 0.000 1.077 129 V CA -0.124 62.203 62.300 0.045 0.000 0.910 129 V CB 2.095 33.951 31.823 0.055 0.000 1.008 129 V HN 1.262 nan 8.190 nan 0.000 0.424 130 G N 1.568 110.410 108.800 0.071 0.000 2.441 130 G HA2 0.669 4.629 3.960 -0.000 0.000 0.334 130 G HA3 0.669 4.629 3.960 -0.000 0.000 0.334 130 G C -0.695 174.288 174.900 0.139 0.000 1.161 130 G CA -0.395 44.720 45.100 0.024 0.000 0.935 130 G HN 0.829 nan 8.290 nan 0.000 0.488 131 S N -0.239 115.442 115.700 -0.032 0.000 2.542 131 S HA 0.361 4.831 4.470 -0.000 0.000 0.293 131 S C 1.046 175.591 174.600 -0.093 0.000 1.089 131 S CA -0.621 57.546 58.200 -0.056 0.000 0.961 131 S CB 2.005 64.895 63.200 -0.516 0.000 1.062 131 S HN 0.535 nan 8.310 nan 0.000 0.483 132 K N 2.994 123.362 120.400 -0.054 0.000 2.218 132 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 132 K C 1.776 178.314 176.600 -0.103 0.000 1.046 132 K CA 2.119 58.362 56.287 -0.075 0.000 0.933 132 K CB -0.857 31.604 32.500 -0.064 0.000 0.728 132 K HN 0.758 nan 8.250 nan 0.000 0.454 133 G N -1.507 107.215 108.800 -0.131 0.000 2.394 133 G HA2 0.046 4.006 3.960 -0.000 0.000 0.215 133 G HA3 0.046 4.006 3.960 -0.000 0.000 0.215 133 G C 0.978 175.784 174.900 -0.156 0.000 1.165 133 G CA 0.721 45.737 45.100 -0.141 0.000 0.784 133 G HN 0.524 nan 8.290 nan 0.000 0.535 134 G N -0.604 108.076 108.800 -0.200 0.000 2.321 134 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.174 134 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.174 134 G C -0.399 174.346 174.900 -0.257 0.000 1.008 134 G CA 0.022 45.015 45.100 -0.179 0.000 0.739 134 G HN 0.339 nan 8.290 nan 0.000 0.502 135 D N 0.490 120.641 120.400 -0.415 0.000 2.345 135 D HA 0.516 5.155 4.640 -0.000 0.000 0.247 135 D C -0.017 175.928 176.300 -0.592 0.000 1.108 135 D CA 0.448 54.055 54.000 -0.654 0.000 0.894 135 D CB 1.950 42.108 40.800 -1.071 0.000 1.203 135 D HN 0.145 nan 8.370 nan 0.000 0.430 136 I N 1.791 121.969 120.570 -0.655 0.000 2.447 136 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 136 I C -0.167 175.648 176.117 -0.504 0.000 1.023 136 I CA -0.351 60.661 61.300 -0.480 0.000 1.083 136 I CB 1.842 39.545 38.000 -0.494 0.000 1.245 136 I HN 0.135 nan 8.210 nan 0.000 0.434 137 M N 7.283 126.778 119.600 -0.175 0.000 2.227 137 M HA 0.455 4.934 4.480 -0.000 0.000 0.335 137 M C -1.815 174.533 176.300 0.081 0.000 1.053 137 M CA -0.695 54.617 55.300 0.021 0.000 0.973 137 M CB 1.342 34.103 32.600 0.270 0.000 1.623 137 M HN 0.449 nan 8.290 nan 0.000 0.434 138 L N 7.162 128.432 121.223 0.078 0.000 2.287 138 L HA 0.369 4.708 4.340 -0.000 0.000 0.280 138 L C -2.084 174.866 176.870 0.133 0.000 1.055 138 L CA 0.083 54.893 54.840 -0.050 0.000 0.863 138 L CB 0.472 42.289 42.059 -0.403 0.000 1.245 138 L HN 0.954 nan 8.230 nan 0.000 0.432 139 W N 6.358 127.633 121.300 -0.042 0.000 2.362 139 W HA 0.333 4.993 4.660 -0.000 0.000 0.316 139 W C -0.572 175.920 176.519 -0.045 0.000 1.024 139 W CA -1.474 55.871 57.345 -0.001 0.000 1.270 139 W CB 0.856 30.348 29.460 0.052 0.000 1.273 139 W HN 0.603 nan 8.180 nan 0.000 0.424 140 N N 6.430 125.167 118.700 0.061 0.000 2.500 140 N HA 0.285 5.025 4.740 -0.000 0.000 0.236 140 N C -0.011 175.317 175.510 -0.303 0.000 1.022 140 N CA -0.542 52.338 53.050 -0.283 0.000 0.935 140 N CB 0.268 38.656 38.487 -0.166 0.000 1.147 140 N HN 0.197 nan 8.380 nan 0.000 0.512 141 F N 1.915 121.498 119.950 -0.612 0.000 2.426 141 F HA 0.513 5.040 4.527 -0.000 0.000 0.309 141 F C 1.524 177.256 175.800 -0.114 0.000 1.246 141 F CA -0.519 57.249 58.000 -0.387 0.000 1.229 141 F CB -0.029 38.541 39.000 -0.716 0.000 1.255 141 F HN 0.438 nan 8.300 nan 0.000 0.558 142 G N 0.639 109.588 108.800 0.247 0.000 2.249 142 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.273 142 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.273 142 G C -0.040 174.888 174.900 0.046 0.000 1.036 142 G CA 0.759 45.941 45.100 0.137 0.000 0.824 142 G HN 0.952 nan 8.290 nan 0.000 0.504 143 I N -1.825 118.795 120.570 0.083 0.000 5.157 143 I HA 0.208 4.378 4.170 -0.000 0.000 0.350 143 I C 0.659 176.832 176.117 0.093 0.000 1.233 143 I CA 0.290 61.624 61.300 0.057 0.000 1.476 143 I CB 0.297 38.304 38.000 0.013 0.000 1.619 143 I HN 0.123 nan 8.210 nan 0.000 0.557 144 K N 1.733 122.228 120.400 0.158 0.000 3.244 144 K HA -0.250 4.070 4.320 -0.000 0.000 0.270 144 K C -0.534 176.124 176.600 0.096 0.000 1.016 144 K CA 0.955 57.324 56.287 0.138 0.000 0.754 144 K CB -1.500 31.056 32.500 0.094 0.000 1.326 144 K HN 0.325 nan 8.250 nan 0.000 0.465 145 D N 0.754 121.221 120.400 0.113 0.000 2.563 145 D HA 0.118 4.758 4.640 -0.000 0.000 0.237 145 D C -0.998 175.341 176.300 0.065 0.000 1.282 145 D CA -0.182 53.863 54.000 0.075 0.000 0.816 145 D CB 0.464 41.306 40.800 0.069 0.000 1.066 145 D HN 0.267 nan 8.370 nan 0.000 0.501 146 K N 1.105 121.536 120.400 0.051 0.000 6.228 146 K HA -0.104 4.216 4.320 -0.000 0.000 0.581 146 K C -2.507 174.122 176.600 0.047 0.000 1.437 146 K CA -0.030 56.264 56.287 0.010 0.000 1.549 146 K CB -1.123 31.378 32.500 0.001 0.000 1.807 146 K HN 0.195 nan 8.250 nan 0.000 0.358 147 P HA -0.097 nan 4.420 nan 0.000 0.263 147 P C -0.131 177.268 177.300 0.165 0.000 1.175 147 P CA 0.325 63.503 63.100 0.131 0.000 0.761 147 P CB 0.378 32.128 31.700 0.084 0.000 0.794 148 T N 3.476 118.124 114.554 0.157 0.000 2.934 148 T HA 0.165 4.515 4.350 -0.000 0.000 0.306 148 T C -0.120 174.732 174.700 0.253 0.000 1.042 148 T CA 0.675 62.883 62.100 0.179 0.000 1.145 148 T CB -0.233 68.722 68.868 0.145 0.000 0.982 148 T HN 0.250 nan 8.240 nan 0.000 0.544 149 F N 2.410 122.406 119.950 0.077 0.000 2.565 149 F HA 0.638 5.165 4.527 -0.000 0.000 0.313 149 F C -0.991 174.839 175.800 0.050 0.000 1.091 149 F CA -1.262 56.770 58.000 0.054 0.000 0.915 149 F CB 1.307 40.318 39.000 0.018 0.000 1.208 149 F HN 0.400 nan 8.300 nan 0.000 0.453 150 I N 5.131 125.522 120.570 -0.298 0.000 2.418 150 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 150 I C -0.739 175.213 176.117 -0.276 0.000 1.008 150 I CA -0.825 60.389 61.300 -0.143 0.000 1.104 150 I CB 1.884 39.822 38.000 -0.104 0.000 1.264 150 I HN 0.435 nan 8.210 nan 0.000 0.438 151 K N 4.255 124.667 120.400 0.020 0.000 2.201 151 K HA 0.608 4.928 4.320 -0.000 0.000 0.278 151 K C 0.112 176.680 176.600 -0.054 0.000 1.027 151 K CA -0.283 56.021 56.287 0.029 0.000 0.909 151 K CB 1.484 34.078 32.500 0.157 0.000 1.062 151 K HN 0.828 nan 8.250 nan 0.000 0.465 152 G N 2.658 111.392 108.800 -0.109 0.000 2.613 152 G HA2 0.173 4.133 3.960 -0.000 0.000 0.303 152 G HA3 0.173 4.133 3.960 -0.000 0.000 0.303 152 G C 1.101 175.957 174.900 -0.073 0.000 1.312 152 G CA -0.725 44.317 45.100 -0.097 0.000 1.036 152 G HN 0.505 nan 8.290 nan 0.000 0.513 153 I N 0.740 121.268 120.570 -0.070 0.000 2.091 153 I HA -0.174 3.995 4.170 -0.000 0.000 0.240 153 I C 2.726 178.805 176.117 -0.063 0.000 1.046 153 I CA 2.610 63.873 61.300 -0.061 0.000 1.306 153 I CB -1.518 36.442 38.000 -0.067 0.000 1.018 153 I HN 1.009 nan 8.210 nan 0.000 0.404 154 G N -0.662 108.090 108.800 -0.080 0.000 2.358 154 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.224 154 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.224 154 G C 1.216 176.077 174.900 -0.065 0.000 1.073 154 G CA 0.998 46.055 45.100 -0.072 0.000 0.635 154 G HN 0.739 nan 8.290 nan 0.000 0.509 155 A N 0.591 123.372 122.820 -0.066 0.000 1.935 155 A HA 0.585 4.905 4.320 -0.000 0.000 0.211 155 A C 2.372 179.895 177.584 -0.101 0.000 1.388 155 A CA 2.353 54.349 52.037 -0.067 0.000 0.600 155 A CB -1.165 17.798 19.000 -0.060 0.000 1.011 155 A HN 1.811 nan 8.150 nan 0.000 0.481 156 G N -2.985 105.736 108.800 -0.132 0.000 3.107 156 G HA2 0.372 4.331 3.960 -0.000 0.000 0.155 156 G HA3 0.372 4.331 3.960 -0.000 0.000 0.155 156 G C 1.304 176.089 174.900 -0.192 0.000 1.875 156 G CA 0.647 45.621 45.100 -0.210 0.000 1.004 156 G HN 1.911 nan 8.290 nan 0.000 0.480 157 G N -1.343 107.336 108.800 -0.201 0.000 2.186 157 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.266 157 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.266 157 G C 0.777 175.598 174.900 -0.133 0.000 0.982 157 G CA 1.318 46.334 45.100 -0.141 0.000 0.670 157 G HN 1.457 nan 8.290 nan 0.000 0.533 158 S N -0.626 114.977 115.700 -0.162 0.000 2.573 158 S HA 0.231 4.701 4.470 -0.000 0.000 0.297 158 S C 0.740 175.299 174.600 -0.068 0.000 1.280 158 S CA -0.081 58.049 58.200 -0.118 0.000 1.061 158 S CB 0.033 63.160 63.200 -0.121 0.000 0.812 158 S HN 0.496 nan 8.310 nan 0.000 0.500 159 I N 5.045 125.584 120.570 -0.052 0.000 2.308 159 I HA 0.142 4.311 4.170 -0.000 0.000 0.293 159 I C 1.618 177.744 176.117 0.014 0.000 1.078 159 I CA 0.233 61.524 61.300 -0.015 0.000 1.292 159 I CB 1.149 39.124 38.000 -0.041 0.000 1.423 159 I HN 0.862 nan 8.210 nan 0.000 0.493 160 T N 1.277 115.865 114.554 0.056 0.000 3.081 160 T HA 0.397 4.747 4.350 -0.000 0.000 0.250 160 T C 0.694 175.423 174.700 0.048 0.000 1.100 160 T CA 0.122 62.268 62.100 0.076 0.000 1.038 160 T CB 0.038 69.000 68.868 0.157 0.000 0.962 160 T HN 0.639 nan 8.240 nan 0.000 0.516 161 G N 1.095 109.919 108.800 0.039 0.000 2.752 161 G HA2 0.536 4.495 3.960 -0.000 0.000 0.298 161 G HA3 0.536 4.495 3.960 -0.000 0.000 0.298 161 G C -1.884 173.029 174.900 0.022 0.000 1.434 161 G CA -1.029 44.077 45.100 0.009 0.000 1.004 161 G HN 0.739 nan 8.290 nan 0.000 0.560 162 L N -0.170 121.062 121.223 0.015 0.000 2.516 162 L HA 0.953 5.293 4.340 -0.000 0.000 0.267 162 L C -1.351 175.554 176.870 0.059 0.000 0.957 162 L CA -0.994 53.866 54.840 0.033 0.000 0.860 162 L CB 2.093 44.123 42.059 -0.048 0.000 1.265 162 L HN 0.281 nan 8.230 nan 0.000 0.403 163 K N 3.509 123.976 120.400 0.111 0.000 2.259 163 K HA 0.627 4.947 4.320 -0.000 0.000 0.252 163 K C -0.953 175.803 176.600 0.259 0.000 0.936 163 K CA -0.277 56.116 56.287 0.178 0.000 0.810 163 K CB 1.622 34.189 32.500 0.112 0.000 1.143 163 K HN 0.447 nan 8.250 nan 0.000 0.427 164 F N 1.482 121.564 119.950 0.220 0.000 2.553 164 F HA 0.038 4.564 4.527 -0.000 0.000 0.356 164 F C 1.298 177.245 175.800 0.245 0.000 1.142 164 F CA 0.119 58.277 58.000 0.262 0.000 1.322 164 F CB 0.379 39.475 39.000 0.160 0.000 1.126 164 F HN 0.431 nan 8.300 nan 0.000 0.599 165 N N 4.399 123.349 118.700 0.416 0.000 2.406 165 N HA 0.090 4.830 4.740 -0.000 0.000 0.265 165 N C -1.981 173.682 175.510 0.256 0.000 1.203 165 N CA -1.824 51.429 53.050 0.339 0.000 0.945 165 N CB 0.827 39.371 38.487 0.095 0.000 1.165 165 N HN 0.137 nan 8.380 nan 0.000 0.485 166 P HA -0.111 nan 4.420 nan 0.000 0.216 166 P C 1.323 178.668 177.300 0.076 0.000 1.150 166 P CA 1.123 64.281 63.100 0.096 0.000 0.837 166 P CB 0.286 32.018 31.700 0.054 0.000 0.786 167 L N -2.193 119.088 121.223 0.097 0.000 2.291 167 L HA 0.001 4.341 4.340 -0.000 0.000 0.214 167 L C 1.125 178.044 176.870 0.081 0.000 1.120 167 L CA 0.821 55.707 54.840 0.076 0.000 0.799 167 L CB -0.400 41.706 42.059 0.078 0.000 0.925 167 L HN 0.087 nan 8.230 nan 0.000 0.446 168 N N -0.627 118.137 118.700 0.106 0.000 2.629 168 N HA 0.010 4.750 4.740 -0.000 0.000 0.277 168 N C 0.498 176.124 175.510 0.194 0.000 1.188 168 N CA 0.169 53.291 53.050 0.121 0.000 0.835 168 N CB 1.335 39.876 38.487 0.091 0.000 1.420 168 N HN -0.070 nan 8.380 nan 0.000 0.542 169 T N -0.030 114.664 114.554 0.232 0.000 3.160 169 T HA 0.049 4.399 4.350 -0.000 0.000 0.257 169 T C 0.840 175.872 174.700 0.555 0.000 1.147 169 T CA 0.493 62.831 62.100 0.397 0.000 1.064 169 T CB -0.175 68.818 68.868 0.208 0.000 0.949 169 T HN 0.344 nan 8.240 nan 0.000 0.526 170 N N 1.376 120.314 118.700 0.397 0.000 2.467 170 N HA 0.095 4.835 4.740 -0.000 0.000 0.184 170 N C 0.366 176.162 175.510 0.476 0.000 1.106 170 N CA 0.382 53.691 53.050 0.432 0.000 0.892 170 N CB 0.168 38.809 38.487 0.257 0.000 0.969 170 N HN 0.691 nan 8.380 nan 0.000 0.454 171 Q N -0.402 119.587 119.800 0.315 0.000 2.399 171 Q HA 0.545 4.884 4.340 -0.000 0.000 0.276 171 Q C -1.000 174.970 176.000 -0.051 0.000 1.098 171 Q CA -0.920 54.864 55.803 -0.032 0.000 0.827 171 Q CB 2.246 30.885 28.738 -0.165 0.000 1.386 171 Q HN 0.134 nan 8.270 nan 0.000 0.443 172 F N -1.961 117.678 119.950 -0.518 0.000 2.629 172 F HA 0.680 5.207 4.527 -0.000 0.000 0.316 172 F C -1.429 174.093 175.800 -0.465 0.000 1.081 172 F CA -1.231 56.488 58.000 -0.468 0.000 0.954 172 F CB 0.894 39.432 39.000 -0.769 0.000 1.337 172 F HN 0.374 nan 8.300 nan 0.000 0.474 173 Y N 0.883 121.129 120.300 -0.089 0.000 2.453 173 Y HA 0.784 5.333 4.550 -0.000 0.000 0.326 173 Y C 0.033 175.949 175.900 0.027 0.000 1.186 173 Y CA -0.769 57.236 58.100 -0.158 0.000 1.200 173 Y CB 1.977 40.319 38.460 -0.197 0.000 1.247 173 Y HN 0.970 nan 8.280 nan 0.000 0.482 174 A N 0.680 123.576 122.820 0.126 0.000 2.488 174 A HA 0.642 4.962 4.320 -0.000 0.000 0.298 174 A C -1.279 176.347 177.584 0.070 0.000 1.044 174 A CA -0.750 51.362 52.037 0.125 0.000 0.693 174 A CB 1.147 20.258 19.000 0.185 0.000 1.272 174 A HN 0.528 nan 8.150 nan 0.000 0.402 175 S N 1.269 117.014 115.700 0.076 0.000 2.423 175 S HA 0.525 4.995 4.470 -0.000 0.000 0.317 175 S C 0.103 174.799 174.600 0.159 0.000 1.065 175 S CA -0.149 58.124 58.200 0.121 0.000 1.111 175 S CB 0.719 63.989 63.200 0.117 0.000 0.968 175 S HN 0.829 nan 8.310 nan 0.000 0.474 176 S N 3.011 118.830 115.700 0.198 0.000 2.549 176 S HA 0.404 4.873 4.470 -0.000 0.000 0.297 176 S C 0.986 175.690 174.600 0.173 0.000 1.115 176 S CA -0.730 57.553 58.200 0.138 0.000 1.059 176 S CB 0.880 64.131 63.200 0.086 0.000 1.046 176 S HN 0.807 nan 8.310 nan 0.000 0.506 177 M N 3.126 122.704 119.600 -0.037 0.000 2.630 177 M HA 0.038 4.518 4.480 -0.000 0.000 0.254 177 M C 1.104 177.235 176.300 -0.281 0.000 1.092 177 M CA 1.181 56.227 55.300 -0.422 0.000 1.087 177 M CB -0.175 31.984 32.600 -0.735 0.000 1.453 177 M HN 0.793 nan 8.290 nan 0.000 0.509 178 E N 0.054 120.209 120.200 -0.076 0.000 2.409 178 E HA -0.025 4.324 4.350 -0.000 0.000 0.198 178 E C 0.941 177.598 176.600 0.095 0.000 1.024 178 E CA 0.662 57.053 56.400 -0.014 0.000 0.861 178 E CB 0.022 29.724 29.700 0.003 0.000 0.788 178 E HN 0.751 nan 8.360 nan 0.000 0.521 179 G N 1.486 110.413 108.800 0.212 0.000 2.141 179 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.195 179 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.195 179 G C 0.148 175.330 174.900 0.469 0.000 1.012 179 G CA 0.220 45.490 45.100 0.283 0.000 0.696 179 G HN 0.286 nan 8.290 nan 0.000 0.508 180 T N -2.454 112.365 114.554 0.442 0.000 2.900 180 T HA 0.682 5.032 4.350 -0.000 0.000 0.295 180 T C -0.418 174.385 174.700 0.172 0.000 1.044 180 T CA -0.093 62.192 62.100 0.309 0.000 0.995 180 T CB 2.394 71.351 68.868 0.148 0.000 1.072 180 T HN 0.401 nan 8.240 nan 0.000 0.473 181 T N 3.344 117.862 114.554 -0.059 0.000 2.929 181 T HA 0.453 4.803 4.350 -0.000 0.000 0.331 181 T C 0.078 174.783 174.700 0.008 0.000 1.120 181 T CA -0.757 61.282 62.100 -0.101 0.000 0.973 181 T CB 0.052 68.734 68.868 -0.309 0.000 1.036 181 T HN 0.520 nan 8.240 nan 0.000 0.502 182 R N 1.946 122.441 120.500 -0.008 0.000 2.500 182 R HA 0.536 4.876 4.340 -0.000 0.000 0.275 182 R C -0.366 175.834 176.300 -0.167 0.000 1.051 182 R CA -0.813 55.251 56.100 -0.059 0.000 1.088 182 R CB 0.671 30.896 30.300 -0.126 0.000 1.063 182 R HN 0.390 nan 8.270 nan 0.000 0.511 183 L N 2.460 123.561 121.223 -0.204 0.000 2.305 183 L HA 0.444 4.784 4.340 -0.000 0.000 0.284 183 L C -1.126 175.419 176.870 -0.543 0.000 1.013 183 L CA -0.166 54.344 54.840 -0.550 0.000 0.819 183 L CB 1.218 43.013 42.059 -0.440 0.000 1.227 183 L HN 0.750 nan 8.230 nan 0.000 0.417 184 Q N 3.137 122.407 119.800 -0.885 0.000 2.379 184 Q HA 0.278 4.618 4.340 -0.000 0.000 0.278 184 Q C -1.492 173.929 176.000 -0.965 0.000 1.068 184 Q CA -0.710 54.566 55.803 -0.878 0.000 0.816 184 Q CB 2.758 30.905 28.738 -0.985 0.000 1.387 184 Q HN 0.655 nan 8.270 nan 0.000 0.413 185 D N 1.527 121.642 120.400 -0.475 0.000 2.304 185 D HA 0.113 4.753 4.640 -0.000 0.000 0.247 185 D C 0.416 176.687 176.300 -0.050 0.000 1.089 185 D CA 0.016 53.888 54.000 -0.213 0.000 0.910 185 D CB 0.737 41.503 40.800 -0.057 0.000 1.199 185 D HN 0.544 nan 8.370 nan 0.000 0.426 186 F N 1.213 121.298 119.950 0.226 0.000 2.293 186 F HA -0.055 4.472 4.527 -0.000 0.000 0.300 186 F C 2.174 178.064 175.800 0.151 0.000 1.086 186 F CA 1.056 59.220 58.000 0.274 0.000 1.375 186 F CB -0.139 38.979 39.000 0.196 0.000 1.045 186 F HN 0.348 nan 8.300 nan 0.000 0.516 187 K N 1.201 121.761 120.400 0.266 0.000 2.715 187 K HA 0.378 4.698 4.320 -0.000 0.000 0.248 187 K C 1.012 177.671 176.600 0.099 0.000 1.276 187 K CA 0.295 56.678 56.287 0.160 0.000 1.209 187 K CB -1.593 30.981 32.500 0.123 0.000 1.509 187 K HN 0.393 nan 8.250 nan 0.000 0.261 188 G N 2.839 111.702 108.800 0.106 0.000 1.993 188 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.241 188 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.241 188 G C -0.033 174.869 174.900 0.003 0.000 0.727 188 G CA 0.663 45.794 45.100 0.053 0.000 1.019 188 G HN 1.175 nan 8.290 nan 0.000 0.367 189 N N 0.449 119.125 118.700 -0.040 0.000 2.455 189 N HA 0.311 5.051 4.740 -0.000 0.000 0.285 189 N C -0.300 175.137 175.510 -0.121 0.000 1.080 189 N CA -1.088 51.925 53.050 -0.062 0.000 0.932 189 N CB 1.031 39.497 38.487 -0.035 0.000 1.610 189 N HN 0.094 nan 8.380 nan 0.000 0.493 190 I N 1.214 121.711 120.570 -0.121 0.000 2.993 190 I HA -0.027 4.143 4.170 -0.000 0.000 0.286 190 I C 1.036 177.075 176.117 -0.130 0.000 1.215 190 I CA -0.267 60.941 61.300 -0.153 0.000 1.393 190 I CB 0.525 38.458 38.000 -0.112 0.000 1.371 190 I HN 0.498 nan 8.210 nan 0.000 0.602 191 L N 2.927 124.064 121.223 -0.143 0.000 2.586 191 L HA 0.279 4.619 4.340 -0.000 0.000 0.204 191 L C 0.248 177.066 176.870 -0.087 0.000 1.053 191 L CA 0.495 55.272 54.840 -0.105 0.000 0.856 191 L CB 0.170 42.162 42.059 -0.112 0.000 1.192 191 L HN 0.618 nan 8.230 nan 0.000 0.484 192 R N -0.888 119.566 120.500 -0.077 0.000 2.522 192 R HA 0.406 4.746 4.340 -0.000 0.000 0.273 192 R C -1.589 174.687 176.300 -0.039 0.000 1.133 192 R CA -0.664 55.375 56.100 -0.102 0.000 0.969 192 R CB 0.903 31.078 30.300 -0.209 0.000 1.235 192 R HN -0.237 nan 8.270 nan 0.000 0.433 193 V N 4.814 124.698 119.914 -0.050 0.000 2.403 193 V HA 0.045 4.165 4.120 -0.000 0.000 0.265 193 V C 0.990 177.082 176.094 -0.004 0.000 1.034 193 V CA 0.357 62.662 62.300 0.008 0.000 1.036 193 V CB -0.434 31.390 31.823 0.001 0.000 1.032 193 V HN 0.716 nan 8.190 nan 0.000 0.478 194 F N 3.026 122.933 119.950 -0.071 0.000 2.234 194 F HA 0.204 4.731 4.527 -0.000 0.000 0.299 194 F C 1.321 177.065 175.800 -0.093 0.000 1.087 194 F CA 1.156 59.117 58.000 -0.065 0.000 1.340 194 F CB 0.299 39.273 39.000 -0.042 0.000 1.031 194 F HN 0.604 nan 8.300 nan 0.000 0.500 195 A N -0.774 122.059 122.820 0.023 0.000 2.540 195 A HA 0.595 4.915 4.320 -0.000 0.000 0.297 195 A C -0.712 176.940 177.584 0.113 0.000 1.056 195 A CA -0.404 51.622 52.037 -0.017 0.000 0.700 195 A CB 0.844 19.703 19.000 -0.236 0.000 1.280 195 A HN 0.016 nan 8.150 nan 0.000 0.398 196 S N 0.358 116.198 115.700 0.233 0.000 2.638 196 S HA 0.689 5.159 4.470 -0.000 0.000 0.302 196 S C 1.059 175.847 174.600 0.313 0.000 1.096 196 S CA 0.156 58.539 58.200 0.305 0.000 0.953 196 S CB 1.540 64.833 63.200 0.155 0.000 1.107 196 S HN 1.819 nan 8.310 nan 0.000 0.503 197 S N 0.759 116.587 115.700 0.212 0.000 2.338 197 S HA -0.103 4.367 4.470 -0.000 0.000 0.218 197 S C 1.241 175.865 174.600 0.041 0.000 1.032 197 S CA 1.669 59.899 58.200 0.051 0.000 0.999 197 S CB -0.968 62.228 63.200 -0.008 0.000 0.905 197 S HN 1.388 nan 8.310 nan 0.000 0.439 198 D N 0.038 120.467 120.400 0.049 0.000 2.202 198 D HA -0.176 4.464 4.640 -0.000 0.000 0.165 198 D C -0.517 175.794 176.300 0.018 0.000 1.170 198 D CA 1.910 55.931 54.000 0.035 0.000 1.110 198 D CB -2.128 38.694 40.800 0.037 0.000 1.160 198 D HN 0.549 nan 8.370 nan 0.000 0.496 199 T N 1.269 115.827 114.554 0.007 0.000 2.861 199 T HA 0.616 4.966 4.350 -0.000 0.000 0.287 199 T C 0.095 174.807 174.700 0.020 0.000 1.003 199 T CA -0.580 61.524 62.100 0.007 0.000 0.977 199 T CB 2.126 70.989 68.868 -0.009 0.000 0.996 199 T HN 0.293 nan 8.240 nan 0.000 0.448 200 I N 2.916 123.507 120.570 0.035 0.000 2.938 200 I HA 0.207 4.377 4.170 -0.000 0.000 0.285 200 I C 0.950 177.119 176.117 0.087 0.000 1.182 200 I CA 0.793 62.131 61.300 0.064 0.000 1.388 200 I CB -0.086 37.945 38.000 0.051 0.000 1.390 200 I HN 0.797 nan 8.210 nan 0.000 0.600 201 N N 2.908 121.716 118.700 0.180 0.000 2.967 201 N HA -0.217 4.523 4.740 -0.000 0.000 0.212 201 N C -0.351 175.229 175.510 0.116 0.000 0.884 201 N CA 1.382 54.583 53.050 0.251 0.000 1.030 201 N CB -1.312 37.248 38.487 0.122 0.000 1.018 201 N HN 0.506 nan 8.380 nan 0.000 0.596 202 I N 1.612 122.200 120.570 0.030 0.000 2.312 202 I HA 0.374 4.543 4.170 -0.000 0.000 0.290 202 I C 0.290 176.346 176.117 -0.102 0.000 1.008 202 I CA -0.736 60.455 61.300 -0.181 0.000 1.226 202 I CB 0.274 38.157 38.000 -0.194 0.000 1.371 202 I HN 0.184 nan 8.210 nan 0.000 0.468 203 W N 5.613 126.737 121.300 -0.293 0.000 3.055 203 W HA 0.729 5.389 4.660 -0.000 0.000 0.340 203 W C -2.011 174.224 176.519 -0.473 0.000 1.180 203 W CA -1.207 55.925 57.345 -0.355 0.000 1.077 203 W CB 0.264 29.651 29.460 -0.122 0.000 1.479 203 W HN -0.006 nan 8.180 nan 0.000 0.593 204 F N 0.949 121.062 119.950 0.271 0.000 2.421 204 F HA 0.460 4.986 4.527 -0.000 0.000 0.337 204 F C 0.638 176.547 175.800 0.180 0.000 1.105 204 F CA -0.683 57.390 58.000 0.121 0.000 1.049 204 F CB 1.432 40.494 39.000 0.102 0.000 1.139 204 F HN 0.496 nan 8.300 nan 0.000 0.479 205 C N 0.031 119.472 119.300 0.235 0.000 3.097 205 C HA 0.267 4.727 4.460 -0.000 0.000 0.335 205 C C 0.122 175.171 174.990 0.098 0.000 1.283 205 C CA -0.012 59.102 59.018 0.160 0.000 1.778 205 C CB -0.719 27.047 27.740 0.043 0.000 2.365 205 C HN 0.784 nan 8.230 nan 0.000 0.627 206 S N 0.293 116.038 115.700 0.076 0.000 2.543 206 S HA 0.741 5.211 4.470 -0.000 0.000 0.271 206 S C -1.348 173.228 174.600 -0.041 0.000 1.148 206 S CA -0.484 57.702 58.200 -0.024 0.000 0.914 206 S CB 1.900 65.068 63.200 -0.053 0.000 1.096 206 S HN 0.154 nan 8.310 nan 0.000 0.471 207 L N 1.338 122.503 121.223 -0.098 0.000 2.350 207 L HA 1.007 5.347 4.340 -0.000 0.000 0.260 207 L C -1.703 175.087 176.870 -0.133 0.000 1.015 207 L CA -0.009 54.763 54.840 -0.112 0.000 0.821 207 L CB 2.211 44.216 42.059 -0.089 0.000 1.370 207 L HN 0.974 nan 8.230 nan 0.000 0.416 208 D N 0.798 121.104 120.400 -0.156 0.000 2.663 208 D HA 0.593 5.233 4.640 -0.000 0.000 0.233 208 D C -1.803 174.354 176.300 -0.238 0.000 1.240 208 D CA 0.047 53.963 54.000 -0.140 0.000 0.774 208 D CB 2.193 42.965 40.800 -0.048 0.000 1.443 208 D HN 0.569 nan 8.370 nan 0.000 0.441 209 V N -0.383 119.387 119.914 -0.240 0.000 2.876 209 V HA 0.896 5.016 4.120 -0.000 0.000 0.312 209 V C -0.681 175.310 176.094 -0.172 0.000 1.085 209 V CA -0.688 61.413 62.300 -0.333 0.000 0.945 209 V CB 1.750 33.217 31.823 -0.593 0.000 1.017 209 V HN 0.498 nan 8.190 nan 0.000 0.428 210 S N 2.068 117.676 115.700 -0.154 0.000 2.707 210 S HA 0.692 5.161 4.470 -0.000 0.000 0.312 210 S C 1.048 175.607 174.600 -0.069 0.000 1.116 210 S CA 0.136 58.284 58.200 -0.086 0.000 1.078 210 S CB 1.281 64.440 63.200 -0.069 0.000 0.997 210 S HN 1.666 nan 8.310 nan 0.000 0.477 211 A N 4.024 126.819 122.820 -0.043 0.000 1.917 211 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 211 A C 2.433 180.007 177.584 -0.017 0.000 1.182 211 A CA 2.385 54.412 52.037 -0.018 0.000 0.633 211 A CB -1.230 17.767 19.000 -0.006 0.000 0.819 211 A HN 0.868 nan 8.150 nan 0.000 0.448 212 S N -0.077 115.607 115.700 -0.027 0.000 2.356 212 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 212 S C 2.050 176.641 174.600 -0.015 0.000 1.032 212 S CA 2.120 60.305 58.200 -0.025 0.000 1.005 212 S CB -0.414 62.760 63.200 -0.042 0.000 0.867 212 S HN 0.820 nan 8.310 nan 0.000 0.449 213 S N 0.088 115.776 115.700 -0.020 0.000 2.575 213 S HA 0.346 4.816 4.470 -0.000 0.000 0.215 213 S C 0.557 175.151 174.600 -0.009 0.000 0.966 213 S CA -0.179 58.020 58.200 -0.003 0.000 0.911 213 S CB -0.226 62.975 63.200 0.002 0.000 0.780 213 S HN 0.575 nan 8.310 nan 0.000 0.514 214 R N 0.447 120.935 120.500 -0.019 0.000 3.336 214 R HA -0.092 4.247 4.340 -0.000 0.000 0.260 214 R C -0.736 175.544 176.300 -0.034 0.000 1.032 214 R CA 0.699 56.791 56.100 -0.014 0.000 0.693 214 R CB -1.662 28.649 30.300 0.017 0.000 1.134 214 R HN 0.407 nan 8.270 nan 0.000 0.433 215 M N -0.052 119.496 119.600 -0.087 0.000 2.705 215 M HA 0.551 5.031 4.480 -0.000 0.000 0.311 215 M C 0.012 176.178 176.300 -0.223 0.000 1.214 215 M CA -0.904 54.318 55.300 -0.130 0.000 0.920 215 M CB 2.114 34.628 32.600 -0.143 0.000 1.687 215 M HN -0.104 nan 8.290 nan 0.000 0.481 216 V N 2.285 122.053 119.914 -0.243 0.000 2.569 216 V HA 0.555 4.675 4.120 -0.000 0.000 0.301 216 V C -0.735 175.200 176.094 -0.265 0.000 1.044 216 V CA -0.893 61.192 62.300 -0.358 0.000 0.874 216 V CB 2.119 33.642 31.823 -0.499 0.000 1.002 216 V HN 0.685 nan 8.190 nan 0.000 0.424 217 V N 1.891 121.653 119.914 -0.254 0.000 2.495 217 V HA 0.860 4.980 4.120 -0.000 0.000 0.298 217 V C -0.096 175.903 176.094 -0.158 0.000 1.031 217 V CA -0.425 61.758 62.300 -0.194 0.000 0.871 217 V CB 1.660 33.381 31.823 -0.170 0.000 0.988 217 V HN 0.840 nan 8.190 nan 0.000 0.432 218 T N 2.308 116.792 114.554 -0.117 0.000 2.861 218 T HA 0.735 5.085 4.350 -0.000 0.000 0.287 218 T C 0.212 174.953 174.700 0.067 0.000 1.003 218 T CA -0.375 61.679 62.100 -0.076 0.000 0.977 218 T CB 1.842 70.554 68.868 -0.260 0.000 0.996 218 T HN 1.152 nan 8.240 nan 0.000 0.448 219 G N 1.918 110.784 108.800 0.110 0.000 2.335 219 G HA2 0.551 4.510 3.960 -0.000 0.000 0.316 219 G HA3 0.551 4.510 3.960 -0.000 0.000 0.316 219 G C -0.477 174.547 174.900 0.207 0.000 1.129 219 G CA -0.738 44.439 45.100 0.129 0.000 0.899 219 G HN 0.766 nan 8.290 nan 0.000 0.448 220 D N 0.010 120.493 120.400 0.138 0.000 2.423 220 D HA 0.037 4.677 4.640 -0.000 0.000 0.255 220 D C 1.087 177.243 176.300 -0.240 0.000 1.174 220 D CA -0.903 53.019 54.000 -0.131 0.000 1.008 220 D CB 0.685 41.274 40.800 -0.352 0.000 1.101 220 D HN 0.477 nan 8.370 nan 0.000 0.516 221 N N -0.804 117.604 118.700 -0.486 0.000 2.461 221 N HA -0.029 4.711 4.740 -0.000 0.000 0.188 221 N C 0.663 175.952 175.510 -0.368 0.000 1.134 221 N CA -0.081 52.651 53.050 -0.529 0.000 0.878 221 N CB 0.244 38.084 38.487 -1.078 0.000 0.972 221 N HN 0.164 nan 8.380 nan 0.000 0.456 222 V N -1.078 118.670 119.914 -0.276 0.000 3.085 222 V HA 0.410 4.530 4.120 -0.000 0.000 0.245 222 V C 1.620 177.664 176.094 -0.082 0.000 1.114 222 V CA 0.919 63.113 62.300 -0.176 0.000 1.108 222 V CB 0.415 32.141 31.823 -0.162 0.000 0.798 222 V HN 0.606 nan 8.190 nan 0.000 0.471 223 G N 0.250 109.018 108.800 -0.054 0.000 2.613 223 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.199 223 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.199 223 G C -0.161 174.777 174.900 0.064 0.000 0.991 223 G CA -0.267 44.859 45.100 0.043 0.000 0.756 223 G HN 0.487 nan 8.290 nan 0.000 0.515 224 N N 0.097 118.808 118.700 0.017 0.000 2.508 224 N HA 0.497 5.237 4.740 -0.000 0.000 0.264 224 N C -0.328 175.230 175.510 0.080 0.000 1.216 224 N CA 0.145 53.219 53.050 0.039 0.000 0.943 224 N CB 1.971 40.476 38.487 0.029 0.000 1.113 224 N HN 0.109 nan 8.380 nan 0.000 0.447 225 V N 2.641 122.603 119.914 0.082 0.000 2.483 225 V HA 0.405 4.525 4.120 -0.000 0.000 0.297 225 V C -0.130 176.070 176.094 0.176 0.000 1.027 225 V CA -0.653 61.711 62.300 0.107 0.000 0.855 225 V CB 0.911 32.757 31.823 0.039 0.000 0.995 225 V HN 0.525 nan 8.190 nan 0.000 0.424 226 I N 5.382 126.049 120.570 0.161 0.000 2.428 226 I HA 0.466 4.636 4.170 -0.000 0.000 0.296 226 I C -0.535 175.608 176.117 0.043 0.000 0.985 226 I CA -0.590 60.807 61.300 0.162 0.000 1.260 226 I CB 1.643 39.720 38.000 0.128 0.000 1.389 226 I HN 0.314 nan 8.210 nan 0.000 0.484 227 L N 7.146 128.385 121.223 0.027 0.000 2.356 227 L HA 0.633 4.973 4.340 -0.000 0.000 0.277 227 L C -1.465 175.341 176.870 -0.106 0.000 0.996 227 L CA -0.500 54.188 54.840 -0.254 0.000 0.822 227 L CB 1.571 43.062 42.059 -0.946 0.000 1.256 227 L HN 0.550 nan 8.230 nan 0.000 0.413 228 L N 3.836 125.010 121.223 -0.082 0.000 2.354 228 L HA 0.494 4.833 4.340 -0.000 0.000 0.264 228 L C -0.155 176.732 176.870 0.028 0.000 1.008 228 L CA -0.600 54.263 54.840 0.038 0.000 0.819 228 L CB 2.090 44.275 42.059 0.210 0.000 1.339 228 L HN 0.725 nan 8.230 nan 0.000 0.420 229 N N 0.965 119.708 118.700 0.071 0.000 2.493 229 N HA 0.298 5.037 4.740 -0.000 0.000 0.275 229 N C 0.290 175.932 175.510 0.220 0.000 1.186 229 N CA -0.521 52.577 53.050 0.080 0.000 0.978 229 N CB 0.774 39.292 38.487 0.051 0.000 1.184 229 N HN 0.664 nan 8.380 nan 0.000 0.487 230 M N 0.061 119.782 119.600 0.200 0.000 2.700 230 M HA -0.057 4.423 4.480 -0.000 0.000 0.249 230 M C 0.106 176.626 176.300 0.367 0.000 1.082 230 M CA 0.663 56.176 55.300 0.354 0.000 1.077 230 M CB -0.185 32.537 32.600 0.204 0.000 1.477 230 M HN 0.601 nan 8.290 nan 0.000 0.529 231 D N 0.015 120.515 120.400 0.167 0.000 2.183 231 D HA 0.052 4.692 4.640 -0.000 0.000 0.205 231 D C 1.657 177.850 176.300 -0.179 0.000 0.962 231 D CA 1.508 55.520 54.000 0.020 0.000 0.849 231 D CB 0.368 41.169 40.800 0.002 0.000 0.978 231 D HN 0.475 nan 8.370 nan 0.000 0.488 232 G N -0.001 108.708 108.800 -0.151 0.000 2.321 232 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.174 232 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.174 232 G C 0.038 174.855 174.900 -0.138 0.000 1.008 232 G CA -0.543 44.319 45.100 -0.396 0.000 0.739 232 G HN -0.005 nan 8.290 nan 0.000 0.502 233 K N 1.570 121.947 120.400 -0.037 0.000 2.322 233 K HA 0.312 4.632 4.320 -0.000 0.000 0.283 233 K C 0.363 176.984 176.600 0.034 0.000 1.042 233 K CA -0.219 56.066 56.287 -0.005 0.000 0.958 233 K CB 1.240 33.744 32.500 0.008 0.000 0.984 233 K HN 0.467 nan 8.250 nan 0.000 0.473 234 E N 2.544 122.770 120.200 0.044 0.000 2.338 234 E HA 0.028 4.378 4.350 -0.000 0.000 0.272 234 E C 0.419 177.090 176.600 0.119 0.000 1.029 234 E CA -0.079 56.371 56.400 0.083 0.000 0.872 234 E CB 0.640 30.391 29.700 0.084 0.000 1.015 234 E HN 0.311 nan 8.360 nan 0.000 0.417 235 L N 2.126 123.460 121.223 0.184 0.000 2.717 235 L HA 0.259 4.599 4.340 -0.000 0.000 0.239 235 L C 0.251 177.489 176.870 0.613 0.000 1.086 235 L CA 0.000 55.028 54.840 0.313 0.000 0.897 235 L CB 0.403 42.601 42.059 0.233 0.000 1.214 235 L HN 0.478 nan 8.230 nan 0.000 0.508 236 W N -0.740 120.555 121.300 -0.008 0.000 2.894 236 W HA 0.344 5.004 4.660 -0.000 0.000 0.345 236 W C 0.559 177.068 176.519 -0.015 0.000 1.152 236 W CA -0.698 56.632 57.345 -0.026 0.000 1.089 236 W CB 1.897 31.325 29.460 -0.053 0.000 1.454 236 W HN -0.178 nan 8.180 nan 0.000 0.589 237 N N 0.187 118.951 118.700 0.107 0.000 1.939 237 N HA -0.096 4.644 4.740 -0.000 0.000 0.265 237 N C -0.176 175.327 175.510 -0.012 0.000 1.348 237 N CA 0.136 53.234 53.050 0.080 0.000 0.746 237 N CB 0.229 38.757 38.487 0.069 0.000 1.341 237 N HN 0.212 nan 8.380 nan 0.000 0.582 238 L N 1.917 123.062 121.223 -0.131 0.000 2.628 238 L HA 0.065 4.404 4.340 -0.000 0.000 0.292 238 L C 0.706 177.522 176.870 -0.090 0.000 1.250 238 L CA 0.630 55.384 54.840 -0.143 0.000 0.892 238 L CB -0.648 41.267 42.059 -0.240 0.000 1.138 238 L HN 0.098 nan 8.230 nan 0.000 0.502 239 R N 3.247 123.723 120.500 -0.041 0.000 2.605 239 R HA 0.159 4.499 4.340 -0.000 0.000 0.271 239 R C 1.280 177.590 176.300 0.016 0.000 1.418 239 R CA -0.016 56.082 56.100 -0.003 0.000 1.102 239 R CB 0.200 30.504 30.300 0.006 0.000 1.131 239 R HN 0.757 nan 8.270 nan 0.000 0.554 240 M N 1.179 120.774 119.600 -0.008 0.000 2.319 240 M HA -0.062 4.417 4.480 -0.000 0.000 0.265 240 M C 0.357 176.633 176.300 -0.040 0.000 1.068 240 M CA 1.272 56.570 55.300 -0.003 0.000 1.118 240 M CB 0.045 32.489 32.600 -0.260 0.000 1.395 240 M HN 0.480 nan 8.290 nan 0.000 0.435 241 H N -0.865 118.266 119.070 0.101 0.000 2.797 241 H HA 0.290 4.846 4.556 -0.000 0.000 0.372 241 H C 0.065 175.418 175.328 0.041 0.000 1.168 241 H CA -0.478 55.619 56.048 0.081 0.000 1.163 241 H CB 1.599 31.393 29.762 0.054 0.000 1.778 241 H HN -0.016 nan 8.280 nan 0.000 0.551 242 K N 0.615 121.110 120.400 0.159 0.000 2.361 242 K HA 0.123 4.443 4.320 -0.000 0.000 0.196 242 K C 0.261 176.891 176.600 0.049 0.000 1.039 242 K CA 0.772 57.108 56.287 0.080 0.000 1.001 242 K CB 0.660 33.198 32.500 0.064 0.000 0.795 242 K HN 0.334 nan 8.250 nan 0.000 0.495 243 K N 0.593 121.028 120.400 0.057 0.000 2.283 243 K HA 0.211 4.531 4.320 -0.000 0.000 0.257 243 K C -0.923 175.653 176.600 -0.039 0.000 1.066 243 K CA -1.006 55.278 56.287 -0.005 0.000 0.891 243 K CB 1.374 33.871 32.500 -0.006 0.000 1.438 243 K HN -0.204 nan 8.250 nan 0.000 0.464 244 K N 1.645 121.991 120.400 -0.089 0.000 2.511 244 K HA -0.057 4.263 4.320 -0.000 0.000 0.277 244 K C -0.641 175.887 176.600 -0.119 0.000 1.025 244 K CA 0.077 56.288 56.287 -0.127 0.000 1.112 244 K CB 0.157 32.581 32.500 -0.125 0.000 0.859 244 K HN 0.250 nan 8.250 nan 0.000 0.485 245 V N 6.438 126.280 119.914 -0.119 0.000 2.352 245 V HA -0.035 4.085 4.120 -0.000 0.000 0.253 245 V C 1.596 177.637 176.094 -0.088 0.000 1.083 245 V CA 0.230 62.442 62.300 -0.146 0.000 0.993 245 V CB 0.116 31.893 31.823 -0.078 0.000 1.111 245 V HN 1.067 nan 8.190 nan 0.000 0.490 246 T N 0.742 115.245 114.554 -0.085 0.000 2.777 246 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 246 T C 0.744 175.465 174.700 0.034 0.000 1.040 246 T CA 1.043 63.133 62.100 -0.015 0.000 1.141 246 T CB 0.025 68.889 68.868 -0.006 0.000 0.868 246 T HN 0.598 nan 8.240 nan 0.000 0.444 247 H N -0.439 118.583 119.070 -0.081 0.000 2.947 247 H HA 0.612 5.168 4.556 -0.000 0.000 0.354 247 H C -2.015 173.278 175.328 -0.057 0.000 1.085 247 H CA -0.852 55.162 56.048 -0.055 0.000 1.253 247 H CB 2.140 31.865 29.762 -0.063 0.000 1.757 247 H HN 0.077 nan 8.280 nan 0.000 0.523 248 V N 3.275 123.255 119.914 0.111 0.000 2.540 248 V HA 0.773 4.893 4.120 -0.000 0.000 0.302 248 V C -0.482 175.717 176.094 0.174 0.000 1.035 248 V CA -0.434 61.939 62.300 0.122 0.000 0.873 248 V CB 1.444 33.271 31.823 0.007 0.000 0.992 248 V HN 0.918 nan 8.190 nan 0.000 0.428 249 A N 5.967 128.902 122.820 0.190 0.000 2.456 249 A HA 0.772 5.092 4.320 -0.000 0.000 0.288 249 A C -1.015 176.739 177.584 0.283 0.000 1.042 249 A CA -0.534 51.635 52.037 0.221 0.000 0.738 249 A CB 1.263 20.415 19.000 0.254 0.000 1.266 249 A HN 1.060 nan 8.150 nan 0.000 0.407 250 L N 0.436 121.812 121.223 0.255 0.000 2.309 250 L HA 0.681 5.021 4.340 -0.000 0.000 0.282 250 L C 0.084 177.105 176.870 0.252 0.000 1.036 250 L CA -0.892 54.113 54.840 0.275 0.000 0.806 250 L CB 1.078 43.200 42.059 0.105 0.000 1.220 250 L HN 0.607 nan 8.230 nan 0.000 0.429 251 N N 4.083 122.837 118.700 0.089 0.000 2.359 251 N HA 0.048 4.788 4.740 -0.000 0.000 0.261 251 N C -1.402 173.960 175.510 -0.246 0.000 1.267 251 N CA -0.895 51.898 53.050 -0.428 0.000 0.864 251 N CB 0.701 38.809 38.487 -0.632 0.000 1.063 251 N HN 0.543 nan 8.380 nan 0.000 0.474 252 P HA -0.086 nan 4.420 nan 0.000 0.220 252 P C 0.173 177.362 177.300 -0.184 0.000 1.148 252 P CA 1.121 64.142 63.100 -0.132 0.000 0.803 252 P CB 0.203 31.850 31.700 -0.089 0.000 0.782 253 C N -1.906 117.234 119.300 -0.266 0.000 3.183 253 C HA 0.368 4.828 4.460 -0.000 0.000 0.285 253 C C 1.064 175.851 174.990 -0.338 0.000 1.313 253 C CA -0.232 58.630 59.018 -0.260 0.000 1.711 253 C CB -1.113 26.483 27.740 -0.240 0.000 2.135 253 C HN 0.285 nan 8.230 nan 0.000 0.651 254 C N 1.631 120.668 119.300 -0.439 0.000 3.123 254 C HA 0.285 4.745 4.460 -0.000 0.000 0.284 254 C C 1.082 175.662 174.990 -0.684 0.000 1.076 254 C CA -0.584 58.034 59.018 -0.666 0.000 1.416 254 C CB -1.128 26.087 27.740 -0.875 0.000 1.841 254 C HN 0.508 nan 8.230 nan 0.000 0.501 255 D N 2.250 122.337 120.400 -0.522 0.000 2.248 255 D HA -0.176 4.464 4.640 -0.000 0.000 0.191 255 D C 1.434 177.672 176.300 -0.104 0.000 1.013 255 D CA 2.085 55.931 54.000 -0.257 0.000 0.883 255 D CB 0.059 40.795 40.800 -0.107 0.000 0.915 255 D HN 0.915 nan 8.370 nan 0.000 0.448 256 W N -1.244 120.111 121.300 0.093 0.000 3.015 256 W HA 0.361 5.021 4.660 -0.000 0.000 0.429 256 W C -0.444 176.200 176.519 0.208 0.000 0.976 256 W CA -0.882 56.530 57.345 0.112 0.000 2.086 256 W CB -0.832 28.694 29.460 0.109 0.000 1.125 256 W HN -0.219 nan 8.180 nan 0.000 0.721 257 F N 3.135 123.152 119.950 0.113 0.000 2.359 257 F HA 0.457 4.984 4.527 -0.000 0.000 0.370 257 F C -0.641 175.273 175.800 0.189 0.000 1.077 257 F CA -1.056 57.037 58.000 0.156 0.000 1.136 257 F CB 0.520 39.397 39.000 -0.206 0.000 1.387 257 F HN -0.162 nan 8.300 nan 0.000 0.468 258 L N 5.042 126.369 121.223 0.174 0.000 2.289 258 L HA 0.762 5.102 4.340 -0.000 0.000 0.285 258 L C -0.621 176.409 176.870 0.268 0.000 1.049 258 L CA -0.506 54.486 54.840 0.253 0.000 0.804 258 L CB 1.263 43.447 42.059 0.209 0.000 1.195 258 L HN 0.638 nan 8.230 nan 0.000 0.428 259 A N 3.368 126.329 122.820 0.235 0.000 2.288 259 A HA 0.714 5.034 4.320 -0.000 0.000 0.320 259 A C -0.481 177.163 177.584 0.101 0.000 1.217 259 A CA -0.379 51.685 52.037 0.045 0.000 0.840 259 A CB 0.952 19.715 19.000 -0.395 0.000 1.179 259 A HN 0.701 nan 8.150 nan 0.000 0.504 260 T N 1.554 116.239 114.554 0.218 0.000 2.841 260 T HA 0.683 5.033 4.350 -0.000 0.000 0.285 260 T C -0.199 174.580 174.700 0.130 0.000 0.991 260 T CA -0.127 62.111 62.100 0.229 0.000 0.966 260 T CB 1.609 70.749 68.868 0.453 0.000 0.962 260 T HN 1.127 nan 8.240 nan 0.000 0.438 261 A N 2.237 125.019 122.820 -0.064 0.000 2.337 261 A HA 0.909 5.229 4.320 -0.000 0.000 0.329 261 A C -0.027 177.350 177.584 -0.344 0.000 1.146 261 A CA -0.744 51.188 52.037 -0.175 0.000 0.800 261 A CB 1.586 20.493 19.000 -0.155 0.000 1.220 261 A HN 0.742 nan 8.150 nan 0.000 0.472 262 S N 0.653 116.124 115.700 -0.381 0.000 2.618 262 S HA 0.436 4.906 4.470 -0.000 0.000 0.277 262 S C 0.689 175.209 174.600 -0.134 0.000 1.138 262 S CA -0.217 57.775 58.200 -0.348 0.000 0.844 262 S CB 1.439 64.266 63.200 -0.621 0.000 1.127 262 S HN 0.846 nan 8.310 nan 0.000 0.474 263 V N 2.399 122.261 119.914 -0.087 0.000 2.720 263 V HA -0.104 4.016 4.120 -0.000 0.000 0.256 263 V C 1.710 177.805 176.094 0.002 0.000 1.082 263 V CA 2.200 64.480 62.300 -0.033 0.000 1.101 263 V CB -0.989 30.816 31.823 -0.030 0.000 0.693 263 V HN 0.935 nan 8.190 nan 0.000 0.479 264 D N 0.220 120.633 120.400 0.022 0.000 2.379 264 D HA -0.177 4.463 4.640 -0.000 0.000 0.243 264 D C 0.970 177.315 176.300 0.075 0.000 1.088 264 D CA 0.248 54.288 54.000 0.066 0.000 0.925 264 D CB -0.623 40.252 40.800 0.123 0.000 0.888 264 D HN 0.630 nan 8.370 nan 0.000 0.529 265 Q N -1.298 118.538 119.800 0.060 0.000 2.489 265 Q HA -0.183 4.157 4.340 -0.000 0.000 0.259 265 Q C -0.339 175.750 176.000 0.149 0.000 0.934 265 Q CA 1.276 57.132 55.803 0.089 0.000 1.131 265 Q CB -2.905 25.883 28.738 0.082 0.000 1.472 265 Q HN 0.691 nan 8.270 nan 0.000 0.560 266 T N -3.537 111.099 114.554 0.137 0.000 2.916 266 T HA 0.755 5.105 4.350 -0.000 0.000 0.292 266 T C -0.185 174.602 174.700 0.145 0.000 1.055 266 T CA -0.771 61.433 62.100 0.172 0.000 1.009 266 T CB 2.744 71.666 68.868 0.090 0.000 1.118 266 T HN 0.028 nan 8.240 nan 0.000 0.497 267 V N 1.674 121.654 119.914 0.111 0.000 2.487 267 V HA 0.634 4.754 4.120 -0.000 0.000 0.298 267 V C -0.334 175.720 176.094 -0.066 0.000 1.028 267 V CA -0.839 61.473 62.300 0.020 0.000 0.860 267 V CB 1.666 33.444 31.823 -0.074 0.000 0.991 267 V HN 0.908 nan 8.190 nan 0.000 0.427 268 K N 3.757 124.168 120.400 0.018 0.000 2.203 268 K HA 0.761 5.081 4.320 -0.000 0.000 0.251 268 K C -1.135 175.348 176.600 -0.195 0.000 0.944 268 K CA -0.303 55.830 56.287 -0.257 0.000 0.829 268 K CB 1.949 34.321 32.500 -0.213 0.000 1.125 268 K HN 0.570 nan 8.250 nan 0.000 0.430 269 I N 2.474 122.744 120.570 -0.501 0.000 2.465 269 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 269 I C -1.182 174.636 176.117 -0.499 0.000 1.014 269 I CA -0.693 60.393 61.300 -0.356 0.000 1.093 269 I CB 1.252 39.043 38.000 -0.348 0.000 1.267 269 I HN 0.499 nan 8.210 nan 0.000 0.431 270 W N 3.784 124.998 121.300 -0.143 0.000 2.975 270 W HA 0.462 5.122 4.660 -0.000 0.000 0.342 270 W C -0.703 175.816 176.519 -0.000 0.000 1.168 270 W CA -0.492 56.864 57.345 0.018 0.000 1.141 270 W CB 0.875 30.425 29.460 0.150 0.000 1.445 270 W HN 0.209 nan 8.180 nan 0.000 0.560 271 D N 1.570 122.195 120.400 0.375 0.000 2.481 271 D HA 0.254 4.894 4.640 -0.000 0.000 0.246 271 D C 0.557 177.087 176.300 0.384 0.000 1.109 271 D CA -0.354 53.859 54.000 0.355 0.000 0.845 271 D CB 1.493 42.383 40.800 0.151 0.000 1.160 271 D HN 0.480 nan 8.370 nan 0.000 0.534 272 L N 3.538 125.002 121.223 0.401 0.000 2.068 272 L HA 0.019 4.359 4.340 -0.000 0.000 0.204 272 L C 2.338 179.412 176.870 0.341 0.000 1.076 272 L CA 0.453 55.532 54.840 0.398 0.000 0.753 272 L CB -0.702 41.339 42.059 -0.029 0.000 0.910 272 L HN 0.235 nan 8.230 nan 0.000 0.439 273 R N 0.377 120.963 120.500 0.143 0.000 2.120 273 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 273 R C 2.029 178.322 176.300 -0.013 0.000 1.123 273 R CA 1.555 57.672 56.100 0.028 0.000 0.975 273 R CB -0.802 29.433 30.300 -0.108 0.000 0.866 273 R HN 0.426 nan 8.270 nan 0.000 0.446 274 Q N 0.308 120.069 119.800 -0.064 0.000 2.178 274 Q HA 0.226 4.566 4.340 -0.000 0.000 0.195 274 Q C -0.033 175.972 176.000 0.007 0.000 0.960 274 Q CA 0.960 56.718 55.803 -0.075 0.000 0.843 274 Q CB 0.885 29.524 28.738 -0.165 0.000 0.927 274 Q HN 0.200 nan 8.270 nan 0.000 0.487 275 V N 2.410 122.369 119.914 0.075 0.000 2.205 275 V HA 0.223 4.343 4.120 -0.000 0.000 0.263 275 V C 0.152 176.298 176.094 0.086 0.000 1.138 275 V CA -0.202 62.140 62.300 0.069 0.000 1.059 275 V CB 0.528 32.389 31.823 0.064 0.000 1.232 275 V HN 0.263 nan 8.190 nan 0.000 0.469 276 R N 1.914 122.409 120.500 -0.009 0.000 2.073 276 R HA 0.078 4.418 4.340 -0.000 0.000 0.229 276 R C 1.816 177.905 176.300 -0.352 0.000 1.120 276 R CA 0.754 56.637 56.100 -0.361 0.000 0.967 276 R CB -0.457 29.722 30.300 -0.202 0.000 0.862 276 R HN 0.624 nan 8.270 nan 0.000 0.436 277 G N 3.356 112.054 108.800 -0.170 0.000 2.384 277 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.289 277 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.289 277 G C -0.386 174.431 174.900 -0.138 0.000 0.823 277 G CA -0.181 44.836 45.100 -0.139 0.000 1.740 277 G HN 0.130 nan 8.290 nan 0.000 0.422 278 K N 1.107 121.403 120.400 -0.173 0.000 4.901 278 K HA -0.240 4.080 4.320 -0.000 0.000 0.477 278 K C 1.102 177.662 176.600 -0.066 0.000 1.116 278 K CA 0.939 57.146 56.287 -0.135 0.000 1.104 278 K CB -1.031 31.408 32.500 -0.101 0.000 1.914 278 K HN 1.964 nan 8.250 nan 0.000 0.297 279 A N 2.733 125.547 122.820 -0.010 0.000 2.409 279 A HA -0.234 4.086 4.320 -0.000 0.000 0.290 279 A C 0.527 178.194 177.584 0.138 0.000 1.440 279 A CA 1.593 53.748 52.037 0.195 0.000 0.775 279 A CB -0.933 18.144 19.000 0.128 0.000 1.069 279 A HN 0.628 nan 8.150 nan 0.000 0.389 280 S N -0.343 115.389 115.700 0.054 0.000 2.399 280 S HA 0.522 4.992 4.470 -0.000 0.000 0.198 280 S C 0.578 174.882 174.600 -0.494 0.000 1.294 280 S CA -0.170 57.798 58.200 -0.387 0.000 1.237 280 S CB -0.540 62.491 63.200 -0.282 0.000 1.286 280 S HN 1.094 nan 8.310 nan 0.000 0.404 281 F N 0.551 120.223 119.950 -0.464 0.000 2.437 281 F HA 0.017 4.544 4.527 -0.000 0.000 0.246 281 F C 1.255 176.757 175.800 -0.497 0.000 1.082 281 F CA 0.547 58.037 58.000 -0.850 0.000 1.233 281 F CB -0.150 37.726 39.000 -1.874 0.000 1.417 281 F HN 0.213 nan 8.300 nan 0.000 0.521 282 L N -3.263 117.872 121.223 -0.147 0.000 2.713 282 L HA 0.319 4.659 4.340 -0.000 0.000 0.223 282 L C -0.911 175.684 176.870 -0.458 0.000 1.040 282 L CA -0.083 54.588 54.840 -0.283 0.000 0.894 282 L CB 0.548 42.492 42.059 -0.191 0.000 1.361 282 L HN 0.567 nan 8.230 nan 0.000 0.490 283 Y N -1.683 118.607 120.300 -0.017 0.000 2.544 283 Y HA 0.501 5.051 4.550 -0.000 0.000 0.342 283 Y C -0.404 175.274 175.900 -0.370 0.000 1.062 283 Y CA -0.867 57.200 58.100 -0.055 0.000 1.023 283 Y CB 2.094 40.533 38.460 -0.035 0.000 1.308 283 Y HN -0.340 nan 8.280 nan 0.000 0.457 284 S N 2.989 118.591 115.700 -0.163 0.000 2.647 284 S HA 0.699 5.169 4.470 -0.000 0.000 0.300 284 S C -1.594 172.925 174.600 -0.136 0.000 1.129 284 S CA -0.636 57.338 58.200 -0.377 0.000 1.029 284 S CB 0.229 63.069 63.200 -0.600 0.000 1.007 284 S HN 0.579 nan 8.310 nan 0.000 0.484 285 L N 6.202 127.341 121.223 -0.141 0.000 2.272 285 L HA 0.561 4.901 4.340 -0.000 0.000 0.289 285 L C -2.266 174.553 176.870 -0.085 0.000 1.032 285 L CA -2.127 52.639 54.840 -0.122 0.000 0.810 285 L CB 1.168 43.033 42.059 -0.324 0.000 1.205 285 L HN 0.426 nan 8.230 nan 0.000 0.422 286 P HA 0.273 nan 4.420 nan 0.000 0.284 286 P C -1.109 176.036 177.300 -0.259 0.000 1.253 286 P CA -0.123 62.928 63.100 -0.081 0.000 0.800 286 P CB 1.105 32.777 31.700 -0.047 0.000 0.961 287 H N 1.580 120.658 119.070 0.014 0.000 2.747 287 H HA 0.293 4.849 4.556 -0.000 0.000 0.371 287 H C 1.284 176.573 175.328 -0.064 0.000 1.161 287 H CA -0.682 55.371 56.048 0.009 0.000 1.167 287 H CB 2.158 31.943 29.762 0.038 0.000 1.732 287 H HN 0.344 nan 8.280 nan 0.000 0.544 288 R N 0.296 120.785 120.500 -0.017 0.000 2.117 288 R HA -0.079 4.261 4.340 -0.000 0.000 0.243 288 R C 0.186 176.118 176.300 -0.614 0.000 1.143 288 R CA 1.509 57.409 56.100 -0.333 0.000 0.968 288 R CB 0.132 30.208 30.300 -0.374 0.000 0.863 288 R HN 0.603 nan 8.270 nan 0.000 0.444 289 H N -2.188 116.949 119.070 0.111 0.000 3.048 289 H HA 0.368 4.924 4.556 -0.000 0.000 0.296 289 H C -2.385 172.972 175.328 0.049 0.000 1.508 289 H CA -2.320 53.765 56.048 0.062 0.000 1.250 289 H CB 0.471 30.259 29.762 0.043 0.000 1.896 289 H HN -0.199 nan 8.280 nan 0.000 0.604 290 P HA 0.010 nan 4.420 nan 0.000 0.269 290 P C -0.345 176.961 177.300 0.012 0.000 1.209 290 P CA -0.022 63.110 63.100 0.054 0.000 0.776 290 P CB 0.587 32.302 31.700 0.025 0.000 0.876 291 V N 3.920 123.793 119.914 -0.068 0.000 2.407 291 V HA 0.146 4.266 4.120 -0.000 0.000 0.278 291 V C 1.237 177.274 176.094 -0.094 0.000 1.037 291 V CA -0.078 62.129 62.300 -0.155 0.000 0.900 291 V CB 0.986 32.621 31.823 -0.313 0.000 0.983 291 V HN 0.487 nan 8.190 nan 0.000 0.459 292 N N 2.878 121.534 118.700 -0.073 0.000 2.333 292 N HA 0.218 4.958 4.740 -0.000 0.000 0.178 292 N C 0.329 175.832 175.510 -0.011 0.000 1.018 292 N CA 1.033 54.066 53.050 -0.028 0.000 0.882 292 N CB 0.397 38.870 38.487 -0.023 0.000 0.984 292 N HN 0.826 nan 8.380 nan 0.000 0.434 293 A N -0.898 121.867 122.820 -0.091 0.000 2.582 293 A HA 0.758 5.078 4.320 -0.000 0.000 0.297 293 A C -1.760 175.608 177.584 -0.359 0.000 1.059 293 A CA -0.406 51.531 52.037 -0.167 0.000 0.705 293 A CB 1.027 20.007 19.000 -0.034 0.000 1.279 293 A HN 0.074 nan 8.150 nan 0.000 0.404 294 A N 0.815 123.250 122.820 -0.641 0.000 2.499 294 A HA 0.657 4.977 4.320 -0.000 0.000 0.280 294 A C -0.339 176.878 177.584 -0.613 0.000 1.135 294 A CA 0.085 51.839 52.037 -0.472 0.000 0.744 294 A CB -0.019 18.780 19.000 -0.334 0.000 1.213 294 A HN 2.404 nan 8.150 nan 0.000 0.434 295 C N 0.274 119.354 119.300 -0.366 0.000 2.634 295 C HA 0.891 5.350 4.460 -0.000 0.000 0.313 295 C C -0.230 174.869 174.990 0.181 0.000 1.198 295 C CA -1.375 57.547 59.018 -0.159 0.000 1.605 295 C CB -0.166 27.583 27.740 0.015 0.000 2.196 295 C HN 0.649 nan 8.230 nan 0.000 0.486 296 F N 2.540 122.661 119.950 0.284 0.000 2.450 296 F HA 0.390 4.917 4.527 -0.000 0.000 0.339 296 F C 1.607 177.450 175.800 0.071 0.000 1.146 296 F CA 0.429 58.575 58.000 0.244 0.000 1.267 296 F CB 0.975 40.052 39.000 0.128 0.000 1.178 296 F HN 0.892 nan 8.300 nan 0.000 0.585 297 S N 3.590 119.172 115.700 -0.197 0.000 2.576 297 S HA 0.295 4.765 4.470 -0.000 0.000 0.276 297 S C -2.630 171.758 174.600 -0.354 0.000 1.339 297 S CA -1.516 56.048 58.200 -1.059 0.000 1.039 297 S CB 0.696 63.046 63.200 -1.417 0.000 0.902 297 S HN 0.300 nan 8.310 nan 0.000 0.516 298 P HA 0.139 nan 4.420 nan 0.000 0.263 298 P C 0.119 177.314 177.300 -0.175 0.000 1.195 298 P CA 0.936 63.950 63.100 -0.143 0.000 0.762 298 P CB 0.351 31.988 31.700 -0.105 0.000 0.799 299 D N 2.282 122.593 120.400 -0.148 0.000 2.413 299 D HA -0.167 4.473 4.640 -0.000 0.000 0.171 299 D C 0.984 177.178 176.300 -0.177 0.000 0.895 299 D CA 1.725 55.633 54.000 -0.154 0.000 0.985 299 D CB -2.048 38.665 40.800 -0.145 0.000 1.047 299 D HN 0.633 nan 8.370 nan 0.000 0.486 300 G N 0.794 109.485 108.800 -0.181 0.000 2.304 300 G HA2 -0.038 3.921 3.960 -0.000 0.000 0.252 300 G HA3 -0.038 3.921 3.960 -0.000 0.000 0.252 300 G C 0.750 175.615 174.900 -0.057 0.000 1.014 300 G CA 1.620 46.577 45.100 -0.240 0.000 0.619 300 G HN 1.681 nan 8.290 nan 0.000 0.525 301 A N 0.007 122.783 122.820 -0.072 0.000 2.445 301 A HA 0.720 5.040 4.320 -0.000 0.000 0.242 301 A C 0.942 178.559 177.584 0.056 0.000 1.075 301 A CA 1.301 53.301 52.037 -0.062 0.000 0.777 301 A CB 0.092 18.993 19.000 -0.166 0.000 1.013 301 A HN 1.741 nan 8.150 nan 0.000 0.493 302 R N -2.221 118.337 120.500 0.098 0.000 1.134 302 R HA -0.092 4.248 4.340 -0.000 0.000 0.422 302 R C -1.209 175.488 176.300 0.663 0.000 1.353 302 R CA 0.587 56.872 56.100 0.307 0.000 1.224 302 R CB -1.291 29.071 30.300 0.103 0.000 3.509 302 R HN 1.038 nan 8.270 nan 0.000 0.499 303 L N 2.800 124.485 121.223 0.770 0.000 2.386 303 L HA 0.723 5.062 4.340 -0.000 0.000 0.271 303 L C -1.378 175.832 176.870 0.567 0.000 0.993 303 L CA -0.888 54.314 54.840 0.604 0.000 0.819 303 L CB 1.853 44.130 42.059 0.363 0.000 1.294 303 L HN 0.584 nan 8.230 nan 0.000 0.414 304 L N 4.137 125.620 121.223 0.432 0.000 2.297 304 L HA 0.512 4.852 4.340 -0.000 0.000 0.277 304 L C -0.382 176.482 176.870 -0.011 0.000 1.040 304 L CA 0.354 55.262 54.840 0.114 0.000 0.867 304 L CB 0.952 42.804 42.059 -0.346 0.000 1.244 304 L HN 0.681 nan 8.230 nan 0.000 0.433 305 T N 3.159 117.759 114.554 0.077 0.000 2.780 305 T HA 0.397 4.747 4.350 -0.000 0.000 0.294 305 T C -0.110 174.567 174.700 -0.038 0.000 0.949 305 T CA -0.081 62.034 62.100 0.025 0.000 1.074 305 T CB 0.391 69.418 68.868 0.264 0.000 0.910 305 T HN 0.610 nan 8.240 nan 0.000 0.501 306 T N 4.348 118.827 114.554 -0.125 0.000 2.842 306 T HA 0.322 4.672 4.350 -0.000 0.000 0.308 306 T C 0.118 174.750 174.700 -0.112 0.000 1.041 306 T CA -1.108 60.906 62.100 -0.143 0.000 0.964 306 T CB 0.677 69.409 68.868 -0.227 0.000 0.972 306 T HN 0.693 nan 8.240 nan 0.000 0.460 307 D N 1.913 122.339 120.400 0.042 0.000 2.447 307 D HA 0.047 4.687 4.640 -0.000 0.000 0.265 307 D C 1.102 177.525 176.300 0.204 0.000 1.250 307 D CA -0.634 53.427 54.000 0.102 0.000 1.046 307 D CB 0.787 41.708 40.800 0.201 0.000 1.095 307 D HN 0.437 nan 8.370 nan 0.000 0.555 308 Q N -1.106 118.806 119.800 0.187 0.000 2.331 308 Q HA -0.049 4.291 4.340 -0.000 0.000 0.203 308 Q C 0.718 176.832 176.000 0.190 0.000 0.944 308 Q CA 0.786 56.690 55.803 0.169 0.000 0.892 308 Q CB 0.214 28.994 28.738 0.070 0.000 0.983 308 Q HN 0.252 nan 8.270 nan 0.000 0.482 309 K N -0.546 119.900 120.400 0.075 0.000 2.409 309 K HA 0.162 4.482 4.320 -0.000 0.000 0.237 309 K C 0.585 176.987 176.600 -0.330 0.000 1.083 309 K CA 1.119 57.333 56.287 -0.122 0.000 0.914 309 K CB 0.700 32.930 32.500 -0.450 0.000 1.300 309 K HN -0.016 nan 8.250 nan 0.000 0.454 310 S N 0.094 115.650 115.700 -0.241 0.000 2.828 310 S HA 0.347 4.817 4.470 -0.000 0.000 0.240 310 S C -0.853 173.721 174.600 -0.044 0.000 0.912 310 S CA -0.733 57.230 58.200 -0.395 0.000 1.100 310 S CB 0.432 63.546 63.200 -0.143 0.000 1.271 310 S HN 0.165 nan 8.310 nan 0.000 0.476 311 E N 1.325 121.601 120.200 0.128 0.000 2.274 311 E HA 0.537 4.887 4.350 -0.000 0.000 0.269 311 E C -1.447 175.321 176.600 0.279 0.000 0.891 311 E CA -0.497 56.031 56.400 0.213 0.000 0.784 311 E CB 1.520 31.338 29.700 0.197 0.000 1.225 311 E HN 0.396 nan 8.360 nan 0.000 0.412 312 I N 3.157 123.822 120.570 0.157 0.000 2.493 312 I HA 0.502 4.672 4.170 -0.000 0.000 0.298 312 I C -0.208 175.882 176.117 -0.045 0.000 0.998 312 I CA -0.692 60.633 61.300 0.042 0.000 1.137 312 I CB 1.736 39.700 38.000 -0.060 0.000 1.310 312 I HN 0.296 nan 8.210 nan 0.000 0.445 313 R N 3.758 124.255 120.500 -0.006 0.000 2.744 313 R HA 0.729 5.069 4.340 -0.000 0.000 0.279 313 R C -1.506 174.786 176.300 -0.012 0.000 0.977 313 R CA -0.792 55.271 56.100 -0.062 0.000 0.906 313 R CB 2.622 32.934 30.300 0.020 0.000 1.197 313 R HN 0.283 nan 8.270 nan 0.000 0.463 314 V N 2.744 122.590 119.914 -0.113 0.000 2.435 314 V HA 0.416 4.535 4.120 -0.000 0.000 0.290 314 V C -1.095 174.973 176.094 -0.043 0.000 1.030 314 V CA -0.705 61.636 62.300 0.070 0.000 0.881 314 V CB 1.214 33.104 31.823 0.113 0.000 0.983 314 V HN 0.599 nan 8.190 nan 0.000 0.445 315 Y N 2.034 122.456 120.300 0.203 0.000 2.331 315 Y HA 0.481 5.031 4.550 -0.000 0.000 0.334 315 Y C 0.600 176.593 175.900 0.154 0.000 0.960 315 Y CA -0.193 58.025 58.100 0.196 0.000 1.130 315 Y CB 2.179 40.831 38.460 0.320 0.000 1.164 315 Y HN 0.649 nan 8.280 nan 0.000 0.458 316 S N 1.889 117.609 115.700 0.033 0.000 2.592 316 S HA 0.465 4.934 4.470 -0.000 0.000 0.271 316 S C 1.208 175.255 174.600 -0.921 0.000 1.326 316 S CA 0.070 58.108 58.200 -0.269 0.000 1.024 316 S CB 1.043 64.117 63.200 -0.211 0.000 0.921 316 S HN 0.884 nan 8.310 nan 0.000 0.527 317 A N 3.159 125.252 122.820 -1.212 0.000 1.930 317 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 317 A C 2.258 179.177 177.584 -1.108 0.000 1.175 317 A CA 1.826 52.740 52.037 -1.871 0.000 0.627 317 A CB -1.246 17.237 19.000 -0.862 0.000 0.815 317 A HN 1.258 nan 8.150 nan 0.000 0.443 318 S N -1.538 113.816 115.700 -0.576 0.000 2.547 318 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 318 S C 1.512 175.965 174.600 -0.246 0.000 0.980 318 S CA 1.332 59.347 58.200 -0.308 0.000 0.941 318 S CB 0.032 63.118 63.200 -0.190 0.000 0.763 318 S HN 0.591 nan 8.310 nan 0.000 0.532 319 Q N -0.354 119.239 119.800 -0.345 0.000 2.243 319 Q HA 0.326 4.665 4.340 -0.000 0.000 0.167 319 Q C 0.126 176.012 176.000 -0.189 0.000 0.619 319 Q CA 0.832 56.534 55.803 -0.167 0.000 0.745 319 Q CB -0.299 28.403 28.738 -0.061 0.000 1.071 319 Q HN 0.459 nan 8.270 nan 0.000 0.502 320 W N -1.346 119.918 121.300 -0.060 0.000 0.477 320 W HA -0.318 4.342 4.660 -0.000 0.000 0.216 320 W C 1.387 177.828 176.519 -0.131 0.000 0.920 320 W CA 0.672 57.912 57.345 -0.174 0.000 0.332 320 W CB -1.383 27.689 29.460 -0.647 0.000 1.914 320 W HN 0.396 nan 8.180 nan 0.000 1.143 321 D N 0.597 121.052 120.400 0.092 0.000 2.077 321 D HA -0.058 4.582 4.640 -0.000 0.000 0.196 321 D C 1.407 177.875 176.300 0.279 0.000 0.986 321 D CA 1.966 56.092 54.000 0.210 0.000 0.829 321 D CB -0.264 40.711 40.800 0.292 0.000 0.983 321 D HN 0.192 nan 8.370 nan 0.000 0.453 322 C N 0.141 119.575 119.300 0.223 0.000 2.358 322 C HA 0.778 5.238 4.460 -0.000 0.000 0.354 322 C C -2.552 172.452 174.990 0.023 0.000 1.183 322 C CA -1.979 57.130 59.018 0.152 0.000 2.150 322 C CB 1.415 29.187 27.740 0.053 0.000 2.361 322 C HN 0.076 nan 8.230 nan 0.000 0.535 323 P HA 0.191 nan 4.420 nan 0.000 0.275 323 P C 0.668 177.736 177.300 -0.387 0.000 1.228 323 P CA -0.293 62.335 63.100 -0.788 0.000 0.786 323 P CB 0.594 31.815 31.700 -0.799 0.000 0.927 324 L N 1.090 122.108 121.223 -0.343 0.000 2.023 324 L HA 0.138 4.478 4.340 -0.000 0.000 0.205 324 L C 1.120 177.830 176.870 -0.267 0.000 1.073 324 L CA 1.780 56.501 54.840 -0.197 0.000 0.745 324 L CB -0.525 41.472 42.059 -0.103 0.000 0.900 324 L HN 0.553 nan 8.230 nan 0.000 0.435 325 G N -1.426 107.118 108.800 -0.427 0.000 2.798 325 G HA2 0.536 4.495 3.960 -0.000 0.000 0.286 325 G HA3 0.536 4.495 3.960 -0.000 0.000 0.286 325 G C -1.831 172.587 174.900 -0.803 0.000 1.389 325 G CA -0.501 44.108 45.100 -0.818 0.000 0.894 325 G HN 0.134 nan 8.290 nan 0.000 0.488 326 L N -1.111 119.428 121.223 -1.140 0.000 2.409 326 L HA 0.812 5.152 4.340 -0.000 0.000 0.272 326 L C -1.324 175.162 176.870 -0.641 0.000 0.980 326 L CA -0.942 53.489 54.840 -0.682 0.000 0.826 326 L CB 1.898 43.687 42.059 -0.450 0.000 1.268 326 L HN 0.391 nan 8.230 nan 0.000 0.407 327 I N 5.465 125.825 120.570 -0.350 0.000 2.307 327 I HA 0.417 4.586 4.170 -0.000 0.000 0.289 327 I C -2.108 173.954 176.117 -0.092 0.000 1.021 327 I CA -1.858 59.292 61.300 -0.250 0.000 1.224 327 I CB 1.589 39.274 38.000 -0.525 0.000 1.376 327 I HN 0.487 nan 8.210 nan 0.000 0.470 328 P HA 0.129 nan 4.420 nan 0.000 0.282 328 P C -0.900 176.626 177.300 0.376 0.000 1.262 328 P CA 0.202 63.447 63.100 0.243 0.000 0.773 328 P CB 0.695 32.562 31.700 0.277 0.000 0.879 329 H N 4.348 123.485 119.070 0.112 0.000 3.188 329 H HA 0.224 4.780 4.556 -0.000 0.000 0.325 329 H C -3.005 172.026 175.328 -0.495 0.000 1.033 329 H CA -1.774 54.211 56.048 -0.105 0.000 1.443 329 H CB 2.495 32.334 29.762 0.128 0.000 1.968 329 H HN 0.187 nan 8.280 nan 0.000 0.449 330 P HA 0.112 nan 4.420 nan 0.000 0.271 330 P C 0.029 176.849 177.300 -0.800 0.000 1.220 330 P CA 0.441 62.859 63.100 -1.138 0.000 0.768 330 P CB 0.561 31.589 31.700 -1.120 0.000 0.848 331 H N 0.963 119.890 119.070 -0.238 0.000 3.943 331 H HA 0.262 4.818 4.556 -0.000 0.000 0.265 331 H C 0.752 176.194 175.328 0.190 0.000 1.133 331 H CA -0.641 55.415 56.048 0.013 0.000 1.188 331 H CB -0.031 29.757 29.762 0.042 0.000 1.486 331 H HN 0.271 nan 8.280 nan 0.000 0.795 332 R N 1.680 122.275 120.500 0.160 0.000 3.148 332 R HA -0.252 4.088 4.340 -0.000 0.000 0.690 332 R C -0.643 175.896 176.300 0.399 0.000 0.295 332 R CA 1.518 57.775 56.100 0.261 0.000 2.105 332 R CB -0.282 30.123 30.300 0.174 0.000 0.730 332 R HN 0.818 nan 8.270 nan 0.000 0.663 333 H N -0.505 118.692 119.070 0.212 0.000 2.457 333 H HA 0.662 5.218 4.556 -0.000 0.000 0.335 333 H C -0.829 174.685 175.328 0.311 0.000 1.115 333 H CA -0.943 55.227 56.048 0.204 0.000 1.219 333 H CB 1.177 31.007 29.762 0.113 0.000 1.471 333 H HN 0.345 nan 8.280 nan 0.000 0.491 334 F N 1.951 121.924 119.950 0.038 0.000 2.640 334 F HA 0.197 4.724 4.527 -0.000 0.000 0.324 334 F C 0.911 176.724 175.800 0.021 0.000 1.077 334 F CA -0.952 57.038 58.000 -0.017 0.000 0.965 334 F CB 2.226 41.223 39.000 -0.006 0.000 1.351 334 F HN 0.633 nan 8.300 nan 0.000 0.487 335 Q N 0.988 120.394 119.800 -0.656 0.000 1.858 335 Q HA -0.124 4.216 4.340 -0.000 0.000 0.224 335 Q C 0.742 176.760 176.000 0.029 0.000 0.980 335 Q CA 1.908 57.537 55.803 -0.290 0.000 0.868 335 Q CB -0.769 27.737 28.738 -0.387 0.000 0.920 335 Q HN 0.608 nan 8.270 nan 0.000 0.427 336 H N 0.433 119.552 119.070 0.082 0.000 2.768 336 H HA 0.296 4.851 4.556 -0.000 0.000 0.228 336 H C -0.933 174.534 175.328 0.230 0.000 1.812 336 H CA -0.154 55.988 56.048 0.156 0.000 1.273 336 H CB -0.707 29.140 29.762 0.143 0.000 1.631 336 H HN 0.168 nan 8.280 nan 0.000 0.526 337 L N 1.173 122.523 121.223 0.211 0.000 2.406 337 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 337 L C -0.415 176.491 176.870 0.060 0.000 0.980 337 L CA -0.615 54.305 54.840 0.134 0.000 0.831 337 L CB 1.785 43.922 42.059 0.131 0.000 1.253 337 L HN 0.009 nan 8.230 nan 0.000 0.406 338 T N 5.278 119.849 114.554 0.029 0.000 2.902 338 T HA 0.183 4.533 4.350 -0.000 0.000 0.301 338 T C -2.439 172.289 174.700 0.046 0.000 1.012 338 T CA -0.451 61.666 62.100 0.028 0.000 1.151 338 T CB 0.224 69.108 68.868 0.027 0.000 0.946 338 T HN 0.464 nan 8.240 nan 0.000 0.542 339 P HA 0.122 nan 4.420 nan 0.000 0.263 339 P C -0.039 177.294 177.300 0.054 0.000 1.195 339 P CA -0.283 62.861 63.100 0.073 0.000 0.762 339 P CB 0.160 31.902 31.700 0.070 0.000 0.799 340 I N 4.081 124.686 120.570 0.058 0.000 2.710 340 I HA -0.026 4.144 4.170 -0.000 0.000 0.286 340 I C 1.022 177.120 176.117 -0.031 0.000 1.181 340 I CA 1.103 62.423 61.300 0.035 0.000 1.430 340 I CB 0.030 38.081 38.000 0.085 0.000 1.367 340 I HN 0.174 nan 8.210 nan 0.000 0.577 341 K N 5.501 125.894 120.400 -0.013 0.000 2.443 341 K HA 0.742 5.061 4.320 -0.000 0.000 0.252 341 K C -0.935 175.641 176.600 -0.040 0.000 0.933 341 K CA -0.892 55.374 56.287 -0.035 0.000 0.792 341 K CB 1.981 34.504 32.500 0.037 0.000 1.185 341 K HN 0.617 nan 8.250 nan 0.000 0.425 342 A N 1.828 124.588 122.820 -0.100 0.000 2.354 342 A HA 0.736 5.055 4.320 -0.000 0.000 0.269 342 A C -0.547 176.961 177.584 -0.127 0.000 1.109 342 A CA -0.240 51.730 52.037 -0.113 0.000 0.800 342 A CB 0.650 19.547 19.000 -0.172 0.000 1.045 342 A HN 0.768 nan 8.150 nan 0.000 0.489 343 A N 1.252 124.013 122.820 -0.098 0.000 2.515 343 A HA 0.700 5.020 4.320 -0.000 0.000 0.296 343 A C -1.174 176.381 177.584 -0.047 0.000 1.094 343 A CA -0.671 51.340 52.037 -0.044 0.000 0.718 343 A CB 0.629 19.699 19.000 0.118 0.000 1.307 343 A HN 0.862 nan 8.150 nan 0.000 0.408 344 W N -0.037 121.370 121.300 0.179 0.000 2.237 344 W HA 0.488 5.148 4.660 -0.000 0.000 0.335 344 W C 0.631 177.299 176.519 0.249 0.000 1.230 344 W CA 0.478 57.940 57.345 0.196 0.000 1.253 344 W CB 0.510 30.062 29.460 0.153 0.000 1.129 344 W HN 0.830 nan 8.180 nan 0.000 0.590 345 H N 4.413 123.740 119.070 0.427 0.000 2.722 345 H HA 0.101 4.657 4.556 -0.000 0.000 0.328 345 H C -1.192 174.197 175.328 0.100 0.000 1.067 345 H CA -1.387 54.781 56.048 0.201 0.000 1.447 345 H CB 1.383 31.084 29.762 -0.103 0.000 1.469 345 H HN 0.073 nan 8.280 nan 0.000 0.544 346 P HA -0.151 nan 4.420 nan 0.000 0.221 346 P C 0.471 177.686 177.300 -0.141 0.000 1.145 346 P CA 1.351 64.341 63.100 -0.184 0.000 0.795 346 P CB 0.536 32.066 31.700 -0.283 0.000 0.775 347 R N -2.046 118.415 120.500 -0.066 0.000 2.191 347 R HA 0.181 4.521 4.340 -0.000 0.000 0.187 347 R C 0.959 177.110 176.300 -0.248 0.000 1.078 347 R CA 0.142 56.121 56.100 -0.202 0.000 1.139 347 R CB -0.247 29.779 30.300 -0.458 0.000 1.120 347 R HN 0.188 nan 8.270 nan 0.000 0.536 348 Y N 1.570 121.865 120.300 -0.009 0.000 2.298 348 Y HA 0.139 4.689 4.550 -0.000 0.000 0.329 348 Y C 0.976 176.842 175.900 -0.057 0.000 1.293 348 Y CA -0.520 57.455 58.100 -0.208 0.000 1.388 348 Y CB 0.412 38.534 38.460 -0.562 0.000 1.309 348 Y HN -0.005 nan 8.280 nan 0.000 0.544 349 N N 2.584 121.373 118.700 0.149 0.000 3.050 349 N HA 0.175 4.915 4.740 -0.000 0.000 0.289 349 N C -1.644 174.019 175.510 0.254 0.000 1.209 349 N CA 0.187 53.351 53.050 0.190 0.000 1.154 349 N CB -0.528 38.036 38.487 0.127 0.000 1.444 349 N HN 0.506 nan 8.380 nan 0.000 0.529 350 L N 1.986 123.401 121.223 0.321 0.000 2.350 350 L HA 0.631 4.971 4.340 -0.000 0.000 0.260 350 L C -0.471 176.580 176.870 0.302 0.000 1.015 350 L CA -0.947 54.053 54.840 0.267 0.000 0.821 350 L CB 2.313 44.459 42.059 0.144 0.000 1.370 350 L HN 0.098 nan 8.230 nan 0.000 0.416 351 I N 1.723 122.408 120.570 0.191 0.000 2.465 351 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 351 I C -0.565 175.633 176.117 0.135 0.000 1.014 351 I CA -1.030 60.311 61.300 0.069 0.000 1.093 351 I CB 2.040 39.999 38.000 -0.067 0.000 1.267 351 I HN 0.189 nan 8.210 nan 0.000 0.431 352 V N 4.792 124.779 119.914 0.120 0.000 2.547 352 V HA 0.868 4.987 4.120 -0.000 0.000 0.299 352 V C -0.186 175.913 176.094 0.008 0.000 1.040 352 V CA -0.671 61.675 62.300 0.075 0.000 0.913 352 V CB 1.413 33.285 31.823 0.081 0.000 0.992 352 V HN 0.557 nan 8.190 nan 0.000 0.449 353 V N 0.430 120.332 119.914 -0.019 0.000 3.048 353 V HA 0.859 4.979 4.120 -0.000 0.000 0.303 353 V C 0.337 176.489 176.094 0.097 0.000 1.214 353 V CA -0.344 61.969 62.300 0.023 0.000 0.984 353 V CB 1.360 33.170 31.823 -0.022 0.000 1.054 353 V HN 1.219 nan 8.190 nan 0.000 0.430 354 G N 1.313 110.214 108.800 0.168 0.000 2.349 354 G HA2 0.487 4.447 3.960 -0.000 0.000 0.281 354 G HA3 0.487 4.447 3.960 -0.000 0.000 0.281 354 G C -0.126 174.973 174.900 0.331 0.000 1.182 354 G CA -0.408 44.809 45.100 0.195 0.000 0.899 354 G HN 0.984 nan 8.290 nan 0.000 0.455 355 R N 2.174 122.859 120.500 0.307 0.000 2.441 355 R HA 0.307 4.647 4.340 -0.000 0.000 0.284 355 R C -1.161 175.227 176.300 0.147 0.000 1.070 355 R CA -0.628 55.594 56.100 0.203 0.000 1.047 355 R CB 0.510 30.922 30.300 0.187 0.000 1.016 355 R HN 0.625 nan 8.270 nan 0.000 0.477 356 Y N 6.422 126.639 120.300 -0.138 0.000 2.705 356 Y HA 0.358 4.907 4.550 -0.000 0.000 0.355 356 Y C -2.273 173.534 175.900 -0.154 0.000 1.039 356 Y CA -2.840 55.197 58.100 -0.106 0.000 1.233 356 Y CB 1.269 39.687 38.460 -0.070 0.000 1.103 356 Y HN 0.633 nan 8.280 nan 0.000 0.624 357 P HA -0.134 nan 4.420 nan 0.000 0.261 357 P C -1.029 176.058 177.300 -0.355 0.000 1.158 357 P CA 0.977 63.960 63.100 -0.195 0.000 0.758 357 P CB 0.468 32.127 31.700 -0.069 0.000 0.763 358 D N 4.080 124.337 120.400 -0.237 0.000 2.620 358 D HA 0.214 4.854 4.640 -0.000 0.000 0.252 358 D C -1.825 174.462 176.300 -0.021 0.000 1.207 358 D CA -2.432 51.453 54.000 -0.192 0.000 0.884 358 D CB 1.201 41.879 40.800 -0.203 0.000 1.262 358 D HN 0.062 nan 8.370 nan 0.000 0.552 359 P HA -0.078 nan 4.420 nan 0.000 0.226 359 P C 0.350 177.663 177.300 0.021 0.000 1.146 359 P CA 0.699 63.801 63.100 0.004 0.000 0.773 359 P CB 0.476 32.172 31.700 -0.008 0.000 0.772 360 N N -1.136 117.582 118.700 0.031 0.000 2.322 360 N HA 0.031 4.771 4.740 -0.000 0.000 0.181 360 N C 0.309 175.856 175.510 0.061 0.000 1.088 360 N CA -0.177 52.895 53.050 0.035 0.000 0.885 360 N CB -0.245 38.259 38.487 0.028 0.000 1.013 360 N HN 0.197 nan 8.380 nan 0.000 0.472 361 F N 2.667 122.579 119.950 -0.064 0.000 2.495 361 F HA 0.154 4.681 4.527 -0.000 0.000 0.365 361 F C 0.443 176.221 175.800 -0.036 0.000 1.090 361 F CA -0.649 57.316 58.000 -0.058 0.000 1.235 361 F CB 0.609 39.552 39.000 -0.096 0.000 1.119 361 F HN -0.307 nan 8.300 nan 0.000 0.562 362 K N 5.187 125.126 120.400 -0.768 0.000 2.095 362 K HA 0.111 4.431 4.320 -0.000 0.000 0.258 362 K C -0.212 175.907 176.600 -0.802 0.000 1.120 362 K CA -0.102 55.824 56.287 -0.601 0.000 1.026 362 K CB -0.206 32.060 32.500 -0.390 0.000 1.256 362 K HN 0.597 nan 8.250 nan 0.000 0.360 363 S N 1.373 116.831 115.700 -0.404 0.000 2.531 363 S HA -0.043 4.426 4.470 -0.000 0.000 0.279 363 S C 1.161 175.709 174.600 -0.087 0.000 1.305 363 S CA -0.877 57.264 58.200 -0.100 0.000 1.058 363 S CB 1.158 64.416 63.200 0.097 0.000 0.899 363 S HN 0.737 nan 8.310 nan 0.000 0.493 364 C N 3.573 122.868 119.300 -0.008 0.000 2.505 364 C HA 0.044 4.504 4.460 -0.000 0.000 0.279 364 C C 1.624 176.595 174.990 -0.032 0.000 1.316 364 C CA 0.907 59.916 59.018 -0.015 0.000 1.720 364 C CB -1.327 26.437 27.740 0.040 0.000 2.050 364 C HN 0.949 nan 8.230 nan 0.000 0.493 365 T N 0.213 114.763 114.554 -0.007 0.000 2.910 365 T HA 0.347 4.697 4.350 -0.000 0.000 0.293 365 T C -1.192 173.421 174.700 -0.145 0.000 1.015 365 T CA -0.890 61.155 62.100 -0.091 0.000 1.094 365 T CB 1.055 69.897 68.868 -0.044 0.000 0.968 365 T HN 0.386 nan 8.240 nan 0.000 0.521 366 P HA 0.065 nan 4.420 nan 0.000 0.231 366 P C -0.491 176.713 177.300 -0.160 0.000 1.168 366 P CA 0.447 63.358 63.100 -0.314 0.000 0.779 366 P CB -0.040 31.363 31.700 -0.495 0.000 0.844 367 Y N 0.473 120.773 120.300 -0.000 0.000 2.356 367 Y HA 0.410 4.960 4.550 -0.000 0.000 0.334 367 Y C 0.700 176.582 175.900 -0.030 0.000 0.958 367 Y CA -1.022 57.065 58.100 -0.022 0.000 1.196 367 Y CB 1.467 39.904 38.460 -0.038 0.000 1.137 367 Y HN -0.261 nan 8.280 nan 0.000 0.485 368 E N 5.833 126.099 120.200 0.110 0.000 2.346 368 E HA 0.367 4.717 4.350 -0.000 0.000 0.239 368 E C -0.850 175.741 176.600 -0.015 0.000 0.943 368 E CA -0.180 56.247 56.400 0.044 0.000 0.751 368 E CB 1.550 31.285 29.700 0.057 0.000 1.241 368 E HN 0.715 nan 8.360 nan 0.000 0.423 369 L N 0.947 122.113 121.223 -0.095 0.000 2.299 369 L HA 0.521 4.861 4.340 -0.000 0.000 0.268 369 L C 0.694 177.518 176.870 -0.077 0.000 1.012 369 L CA -1.235 53.492 54.840 -0.188 0.000 0.816 369 L CB 0.840 42.530 42.059 -0.614 0.000 1.355 369 L HN 0.118 nan 8.230 nan 0.000 0.457 370 R N 0.528 121.066 120.500 0.063 0.000 4.576 370 R HA 0.113 4.453 4.340 -0.000 0.000 0.185 370 R C -0.068 176.419 176.300 0.312 0.000 1.837 370 R CA -0.039 56.193 56.100 0.219 0.000 1.520 370 R CB -0.598 29.866 30.300 0.273 0.000 1.403 370 R HN 0.456 nan 8.270 nan 0.000 0.831 371 T N -0.538 114.103 114.554 0.145 0.000 2.918 371 T HA 0.414 4.763 4.350 -0.000 0.000 0.283 371 T C 0.332 175.101 174.700 0.115 0.000 1.001 371 T CA -0.702 61.496 62.100 0.162 0.000 1.041 371 T CB 0.663 69.520 68.868 -0.017 0.000 1.028 371 T HN 0.247 nan 8.240 nan 0.000 0.511 372 I N 4.004 124.595 120.570 0.036 0.000 2.322 372 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 372 I C -0.249 175.793 176.117 -0.125 0.000 1.060 372 I CA -0.508 60.750 61.300 -0.071 0.000 1.309 372 I CB 0.720 38.571 38.000 -0.248 0.000 1.415 372 I HN 0.620 nan 8.210 nan 0.000 0.492 373 D N 6.228 126.559 120.400 -0.116 0.000 2.210 373 D HA 0.343 4.983 4.640 -0.000 0.000 0.249 373 D C -0.511 175.591 176.300 -0.330 0.000 1.078 373 D CA -0.056 53.770 54.000 -0.290 0.000 0.875 373 D CB 2.066 42.644 40.800 -0.370 0.000 1.175 373 D HN 0.034 nan 8.370 nan 0.000 0.440 374 V N 3.455 123.132 119.914 -0.394 0.000 2.376 374 V HA 0.351 4.470 4.120 -0.000 0.000 0.287 374 V C -0.422 175.470 176.094 -0.337 0.000 1.015 374 V CA -0.732 61.433 62.300 -0.224 0.000 0.834 374 V CB 0.329 32.115 31.823 -0.061 0.000 1.001 374 V HN 0.364 nan 8.190 nan 0.000 0.428 375 F N 2.035 121.982 119.950 -0.006 0.000 2.403 375 F HA 0.342 4.869 4.527 -0.000 0.000 0.326 375 F C 1.563 177.390 175.800 0.045 0.000 1.081 375 F CA -0.209 57.798 58.000 0.011 0.000 1.041 375 F CB 0.977 39.969 39.000 -0.013 0.000 1.234 375 F HN 0.516 nan 8.300 nan 0.000 0.503 376 D N 1.114 121.685 120.400 0.286 0.000 2.106 376 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 376 D C 1.756 178.186 176.300 0.216 0.000 0.988 376 D CA 2.409 56.525 54.000 0.194 0.000 0.845 376 D CB -0.092 40.806 40.800 0.163 0.000 0.990 376 D HN 0.796 nan 8.370 nan 0.000 0.448 377 G N -0.248 108.690 108.800 0.229 0.000 2.284 377 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.201 377 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.201 377 G C 1.042 176.087 174.900 0.241 0.000 0.998 377 G CA 0.576 45.830 45.100 0.257 0.000 0.651 377 G HN 0.459 nan 8.290 nan 0.000 0.489 378 N N -0.057 118.759 118.700 0.193 0.000 2.564 378 N HA 0.140 4.880 4.740 -0.000 0.000 0.202 378 N C 2.280 177.912 175.510 0.203 0.000 1.052 378 N CA 0.810 53.962 53.050 0.169 0.000 0.872 378 N CB 0.264 38.818 38.487 0.111 0.000 1.303 378 N HN 0.312 nan 8.380 nan 0.000 0.440 379 S N -0.162 115.640 115.700 0.171 0.000 2.338 379 S HA 0.138 4.608 4.470 -0.000 0.000 0.218 379 S C 1.560 176.331 174.600 0.285 0.000 1.032 379 S CA 1.011 59.298 58.200 0.144 0.000 0.999 379 S CB -0.502 62.751 63.200 0.088 0.000 0.905 379 S HN 0.479 nan 8.310 nan 0.000 0.439 380 G N 1.514 110.497 108.800 0.304 0.000 2.181 380 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.152 380 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.152 380 G C -0.339 174.766 174.900 0.341 0.000 1.026 380 G CA -0.081 45.240 45.100 0.368 0.000 0.699 380 G HN 0.858 nan 8.290 nan 0.000 0.497 381 K N -1.428 119.206 120.400 0.390 0.000 2.562 381 K HA 0.769 5.089 4.320 -0.000 0.000 0.267 381 K C -0.637 176.150 176.600 0.311 0.000 0.938 381 K CA -1.231 55.258 56.287 0.336 0.000 0.840 381 K CB 1.409 33.999 32.500 0.149 0.000 1.390 381 K HN 0.586 nan 8.250 nan 0.000 0.428 382 M N 3.776 123.504 119.600 0.214 0.000 2.264 382 M HA 0.348 4.828 4.480 -0.000 0.000 0.352 382 M C -0.616 175.658 176.300 -0.043 0.000 1.173 382 M CA -0.124 55.192 55.300 0.027 0.000 1.075 382 M CB 1.477 34.053 32.600 -0.040 0.000 1.621 382 M HN 0.912 nan 8.290 nan 0.000 0.457 383 M N 3.335 122.867 119.600 -0.114 0.000 2.638 383 M HA 0.312 4.792 4.480 -0.000 0.000 0.256 383 M C -0.089 176.156 176.300 -0.090 0.000 1.282 383 M CA 0.527 55.789 55.300 -0.063 0.000 1.155 383 M CB -0.408 32.175 32.600 -0.030 0.000 1.345 383 M HN 0.953 nan 8.290 nan 0.000 0.523 384 C N -1.064 118.151 119.300 -0.142 0.000 3.037 384 C HA 0.572 5.032 4.460 -0.000 0.000 0.335 384 C C -1.850 173.041 174.990 -0.164 0.000 1.333 384 C CA -1.138 57.803 59.018 -0.128 0.000 1.211 384 C CB 1.079 28.756 27.740 -0.104 0.000 1.377 384 C HN 0.425 nan 8.230 nan 0.000 0.451 385 Q N 0.718 120.447 119.800 -0.119 0.000 2.345 385 Q HA 0.752 5.091 4.340 -0.000 0.000 0.268 385 Q C -1.364 174.582 176.000 -0.091 0.000 1.054 385 Q CA -0.492 55.247 55.803 -0.107 0.000 0.835 385 Q CB 2.502 31.203 28.738 -0.062 0.000 1.339 385 Q HN 0.780 nan 8.270 nan 0.000 0.447 386 L N 2.401 123.549 121.223 -0.125 0.000 2.349 386 L HA 0.519 4.859 4.340 -0.000 0.000 0.278 386 L C -1.529 175.369 176.870 0.047 0.000 0.996 386 L CA -0.841 53.876 54.840 -0.205 0.000 0.825 386 L CB 1.245 42.880 42.059 -0.706 0.000 1.243 386 L HN 0.597 nan 8.230 nan 0.000 0.412 387 Y N 2.979 123.334 120.300 0.092 0.000 2.399 387 Y HA 0.298 4.848 4.550 -0.000 0.000 0.327 387 Y C -1.353 174.713 175.900 0.277 0.000 1.111 387 Y CA -1.053 57.168 58.100 0.202 0.000 1.047 387 Y CB 1.748 40.264 38.460 0.094 0.000 1.259 387 Y HN 0.447 nan 8.280 nan 0.000 0.434 388 D N 8.815 129.153 120.400 -0.102 0.000 2.454 388 D HA 0.316 4.956 4.640 -0.000 0.000 0.247 388 D C -2.873 173.139 176.300 -0.480 0.000 1.129 388 D CA -1.797 52.089 54.000 -0.190 0.000 0.877 388 D CB 2.188 42.887 40.800 -0.168 0.000 1.082 388 D HN 0.194 nan 8.370 nan 0.000 0.537 389 P HA 0.010 nan 4.420 nan 0.000 0.268 389 P C 0.430 177.599 177.300 -0.219 0.000 1.208 389 P CA 0.579 63.474 63.100 -0.341 0.000 0.777 389 P CB 0.542 32.180 31.700 -0.104 0.000 0.875 390 E N -0.485 119.610 120.200 -0.174 0.000 4.028 390 E HA -0.217 4.133 4.350 -0.000 0.000 0.343 390 E C -0.377 176.113 176.600 -0.182 0.000 0.700 390 E CA 1.441 57.754 56.400 -0.144 0.000 1.288 390 E CB -2.182 27.449 29.700 -0.114 0.000 1.677 390 E HN 0.342 nan 8.360 nan 0.000 0.424 391 S N -1.112 114.452 115.700 -0.225 0.000 2.761 391 S HA 0.196 4.666 4.470 -0.000 0.000 0.273 391 S C 0.236 174.710 174.600 -0.211 0.000 1.073 391 S CA 0.197 58.249 58.200 -0.246 0.000 1.048 391 S CB 1.070 64.103 63.200 -0.278 0.000 0.955 391 S HN 0.259 nan 8.310 nan 0.000 0.500 392 S N 1.194 116.764 115.700 -0.218 0.000 2.592 392 S HA 0.726 5.196 4.470 -0.000 0.000 0.271 392 S C 0.469 175.045 174.600 -0.040 0.000 1.326 392 S CA 0.096 58.228 58.200 -0.113 0.000 1.024 392 S CB 1.311 64.367 63.200 -0.240 0.000 0.921 392 S HN 0.625 nan 8.310 nan 0.000 0.527 393 G N 0.587 109.415 108.800 0.048 0.000 2.650 393 G HA2 0.510 4.470 3.960 -0.000 0.000 0.310 393 G HA3 0.510 4.470 3.960 -0.000 0.000 0.310 393 G C -1.542 173.405 174.900 0.078 0.000 1.270 393 G CA -0.910 44.222 45.100 0.054 0.000 0.810 393 G HN 0.561 nan 8.290 nan 0.000 0.493 394 I N 1.506 122.087 120.570 0.017 0.000 2.452 394 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 394 I C 0.883 177.019 176.117 0.032 0.000 1.079 394 I CA 0.186 61.480 61.300 -0.011 0.000 1.387 394 I CB 1.622 39.490 38.000 -0.219 0.000 1.404 394 I HN 0.229 nan 8.210 nan 0.000 0.522 395 S N 4.514 120.261 115.700 0.079 0.000 2.642 395 S HA 0.203 4.673 4.470 -0.000 0.000 0.309 395 S C 1.266 175.911 174.600 0.076 0.000 1.125 395 S CA -0.507 57.751 58.200 0.097 0.000 1.055 395 S CB 0.110 63.389 63.200 0.131 0.000 1.157 395 S HN 0.716 nan 8.310 nan 0.000 0.513 396 S N 4.537 120.271 115.700 0.056 0.000 2.365 396 S HA -0.024 4.446 4.470 -0.000 0.000 0.221 396 S C 0.670 175.305 174.600 0.059 0.000 1.037 396 S CA 1.061 59.291 58.200 0.050 0.000 1.060 396 S CB -0.301 62.924 63.200 0.042 0.000 0.974 396 S HN 0.702 nan 8.310 nan 0.000 0.427 397 L N 1.913 123.174 121.223 0.063 0.000 2.325 397 L HA 0.508 4.848 4.340 -0.000 0.000 0.278 397 L C -0.591 176.319 176.870 0.068 0.000 1.023 397 L CA -0.539 54.340 54.840 0.065 0.000 0.811 397 L CB 0.975 43.073 42.059 0.065 0.000 1.249 397 L HN 0.179 nan 8.230 nan 0.000 0.431 398 N N 2.174 120.910 118.700 0.060 0.000 2.519 398 N HA 0.354 5.094 4.740 -0.000 0.000 0.291 398 N C -1.378 174.162 175.510 0.049 0.000 1.107 398 N CA -0.545 52.523 53.050 0.029 0.000 0.904 398 N CB 2.801 41.262 38.487 -0.045 0.000 1.500 398 N HN 0.536 nan 8.380 nan 0.000 0.510 399 E N 0.973 121.247 120.200 0.125 0.000 2.266 399 E HA 0.518 4.867 4.350 -0.000 0.000 0.268 399 E C -1.184 175.594 176.600 0.296 0.000 0.879 399 E CA -0.462 56.095 56.400 0.263 0.000 0.762 399 E CB 1.563 31.533 29.700 0.450 0.000 1.199 399 E HN 0.219 nan 8.360 nan 0.000 0.422 400 F N 1.398 121.490 119.950 0.237 0.000 2.370 400 F HA 0.313 4.840 4.527 -0.000 0.000 0.319 400 F C 1.481 176.958 175.800 -0.539 0.000 1.129 400 F CA -0.229 57.782 58.000 0.017 0.000 1.109 400 F CB 0.611 39.541 39.000 -0.116 0.000 1.262 400 F HN 0.413 nan 8.300 nan 0.000 0.534 401 N N 2.757 121.069 118.700 -0.648 0.000 2.207 401 N HA -0.080 4.660 4.740 -0.000 0.000 0.220 401 N C -1.574 173.556 175.510 -0.632 0.000 1.303 401 N CA -0.569 51.756 53.050 -1.207 0.000 0.875 401 N CB 0.287 38.416 38.487 -0.598 0.000 1.094 401 N HN 0.275 nan 8.380 nan 0.000 0.435 402 P HA -0.215 nan 4.420 nan 0.000 0.214 402 P C 1.074 178.236 177.300 -0.231 0.000 1.163 402 P CA 1.824 64.780 63.100 -0.240 0.000 0.889 402 P CB 0.057 31.666 31.700 -0.152 0.000 0.790 403 M N -1.949 117.526 119.600 -0.208 0.000 2.476 403 M HA 0.077 4.557 4.480 -0.000 0.000 0.262 403 M C 1.052 177.280 176.300 -0.119 0.000 1.079 403 M CA 1.255 56.480 55.300 -0.124 0.000 1.104 403 M CB -0.900 31.674 32.600 -0.043 0.000 1.409 403 M HN 0.070 nan 8.290 nan 0.000 0.467 404 G N 2.958 111.636 108.800 -0.204 0.000 2.338 404 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.296 404 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.296 404 G C -0.141 174.937 174.900 0.296 0.000 1.040 404 G CA 0.633 45.609 45.100 -0.206 0.000 1.004 404 G HN 0.718 nan 8.290 nan 0.000 0.509 405 D N -1.182 119.433 120.400 0.358 0.000 2.582 405 D HA 0.242 4.882 4.640 -0.000 0.000 0.246 405 D C 0.281 176.913 176.300 0.552 0.000 1.334 405 D CA 0.459 54.800 54.000 0.568 0.000 0.805 405 D CB 0.202 41.221 40.800 0.365 0.000 1.087 405 D HN 0.265 nan 8.370 nan 0.000 0.499 406 T N 0.598 115.496 114.554 0.572 0.000 3.041 406 T HA 0.413 4.762 4.350 -0.000 0.000 0.321 406 T C -1.462 173.608 174.700 0.617 0.000 1.184 406 T CA -0.697 61.703 62.100 0.499 0.000 1.050 406 T CB 2.191 71.273 68.868 0.357 0.000 1.159 406 T HN 0.069 nan 8.240 nan 0.000 0.469 407 L N 3.054 124.608 121.223 0.551 0.000 2.298 407 L HA 0.848 5.187 4.340 -0.000 0.000 0.284 407 L C -0.206 176.910 176.870 0.409 0.000 1.013 407 L CA -0.520 54.486 54.840 0.276 0.000 0.824 407 L CB 0.586 42.621 42.059 -0.040 0.000 1.221 407 L HN 0.866 nan 8.230 nan 0.000 0.418 408 A N 3.600 126.692 122.820 0.453 0.000 2.289 408 A HA 0.749 5.069 4.320 -0.000 0.000 0.298 408 A C -0.272 177.426 177.584 0.190 0.000 1.208 408 A CA -0.334 51.856 52.037 0.256 0.000 0.845 408 A CB 0.340 19.341 19.000 0.003 0.000 1.125 408 A HN 0.716 nan 8.150 nan 0.000 0.517 409 S N 1.512 117.335 115.700 0.205 0.000 2.596 409 S HA 0.543 5.013 4.470 -0.000 0.000 0.318 409 S C 0.048 174.727 174.600 0.132 0.000 1.097 409 S CA -0.280 58.039 58.200 0.198 0.000 1.080 409 S CB 1.467 64.892 63.200 0.374 0.000 0.991 409 S HN 1.174 nan 8.310 nan 0.000 0.471 410 A N 4.695 127.570 122.820 0.090 0.000 2.544 410 A HA 0.368 4.688 4.320 -0.000 0.000 0.301 410 A C 0.346 177.984 177.584 0.091 0.000 1.368 410 A CA -0.089 51.986 52.037 0.064 0.000 1.045 410 A CB -0.349 18.675 19.000 0.040 0.000 1.129 410 A HN 0.821 nan 8.150 nan 0.000 0.540 411 M N 3.710 123.381 119.600 0.118 0.000 3.512 411 M HA 0.206 4.686 4.480 -0.000 0.000 0.231 411 M C 1.436 177.832 176.300 0.159 0.000 1.345 411 M CA 0.856 56.239 55.300 0.139 0.000 1.504 411 M CB -0.532 32.160 32.600 0.153 0.000 1.074 411 M HN 1.163 nan 8.290 nan 0.000 0.615 412 G N 1.863 110.732 108.800 0.115 0.000 5.218 412 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.342 412 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.342 412 G C 0.626 175.621 174.900 0.158 0.000 1.391 412 G CA 1.175 46.354 45.100 0.131 0.000 1.096 412 G HN 0.604 nan 8.290 nan 0.000 0.831 413 Y N 1.877 122.212 120.300 0.058 0.000 2.507 413 Y HA 0.478 5.028 4.550 -0.000 0.000 0.263 413 Y C 1.538 177.288 175.900 -0.250 0.000 1.093 413 Y CA 0.701 58.768 58.100 -0.055 0.000 1.285 413 Y CB 0.564 38.982 38.460 -0.069 0.000 1.115 413 Y HN 0.549 nan 8.280 nan 0.000 0.533 414 H N -0.248 118.900 119.070 0.129 0.000 2.616 414 H HA 0.516 5.072 4.556 -0.000 0.000 0.353 414 H C -1.111 174.192 175.328 -0.041 0.000 1.170 414 H CA -0.541 55.526 56.048 0.033 0.000 1.212 414 H CB 1.746 31.537 29.762 0.047 0.000 1.653 414 H HN -0.105 nan 8.280 nan 0.000 0.537 415 I N 2.547 123.167 120.570 0.083 0.000 2.389 415 I HA 0.239 4.409 4.170 -0.000 0.000 0.288 415 I C -0.925 175.273 176.117 0.136 0.000 0.999 415 I CA -0.234 61.120 61.300 0.090 0.000 1.129 415 I CB 1.063 39.123 38.000 0.100 0.000 1.288 415 I HN 0.162 nan 8.210 nan 0.000 0.444 416 L N 6.574 127.845 121.223 0.080 0.000 2.346 416 L HA 0.589 4.929 4.340 -0.000 0.000 0.276 416 L C -0.796 176.028 176.870 -0.077 0.000 1.006 416 L CA -0.890 53.920 54.840 -0.050 0.000 0.817 416 L CB 2.084 44.073 42.059 -0.117 0.000 1.272 416 L HN 0.381 nan 8.230 nan 0.000 0.421 417 I N 1.763 122.185 120.570 -0.247 0.000 2.390 417 I HA 0.223 4.393 4.170 -0.000 0.000 0.283 417 I C -0.938 175.028 176.117 -0.251 0.000 1.016 417 I CA -0.547 60.586 61.300 -0.277 0.000 1.151 417 I CB 1.056 38.644 38.000 -0.687 0.000 1.293 417 I HN 0.536 nan 8.210 nan 0.000 0.458 418 W N 5.113 126.374 121.300 -0.065 0.000 2.338 418 W HA 0.578 5.238 4.660 -0.000 0.000 0.307 418 W C 0.714 177.185 176.519 -0.079 0.000 1.167 418 W CA -0.263 57.076 57.345 -0.011 0.000 1.208 418 W CB 1.375 30.913 29.460 0.129 0.000 1.228 418 W HN 0.392 nan 8.180 nan 0.000 0.499 419 S N 1.530 117.194 115.700 -0.060 0.000 2.579 419 S HA 0.282 4.752 4.470 -0.000 0.000 0.272 419 S C -1.055 173.228 174.600 -0.528 0.000 1.141 419 S CA -0.810 57.147 58.200 -0.404 0.000 0.843 419 S CB 1.479 64.551 63.200 -0.214 0.000 1.122 419 S HN 0.494 nan 8.310 nan 0.000 0.468 420 Q N 1.841 121.192 119.800 -0.749 0.000 2.313 420 Q HA 0.428 4.768 4.340 -0.000 0.000 0.266 420 Q C 0.723 176.630 176.000 -0.154 0.000 0.989 420 Q CA 0.425 56.011 55.803 -0.360 0.000 0.890 420 Q CB 0.472 29.089 28.738 -0.202 0.000 1.200 420 Q HN 0.861 nan 8.270 nan 0.000 0.396 421 E N 0.000 120.151 120.200 -0.082 0.000 2.725 421 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 421 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 421 E CB 0.000 29.685 29.700 -0.024 0.000 0.812 421 E HN 0.000 nan 8.360 nan 0.000 0.440