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 3q5d_1_A DATA FIRST_RESID 29 DATA SEQUENCE VKKAGPVQVL IVKDDHSFEL DETALNRILL SEAVRDKEVV AVSVAGAFRK DATA SEQUENCE GKSFLXDFXL RYXYNQESVD WVGDYNEPLT GFSWRGGSER ETTGIQIWSE DATA SEQUENCE IFLINKPDGK KVAVLLXDTQ GTFDSQSTLR DSATVFALST XISSIQVYNL DATA SEQUENCE SQNVQEDDLQ HLQLFTEYGR LAXEETFLKP FQSLIFLVRD WSFPYEFSYG DATA SEQUENCE ADGGAKFLEK RLKVSGNQHE ELQNVRKHIH SCFTNISCFL LPHPGLKVAT DATA SEQUENCE NPNFDGKLKE IDDEFIKNLK ILIPWLLSPE SLDIKEINGN KITCRGLVEY DATA SEQUENCE FKAYIKIYQG EELPHPKSXL QATAEANNLA AVATAKDTYN KKXEEICGGD DATA SEQUENCE KPFLAPNDLQ TKHLQLKEES VKLFRGVKKX GGEEFSRRYL QQLESEIDEL DATA SEQUENCE YIQYIKHNDS 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 176.076 176.094 -0.029 0.000 1.182 29 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 29 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 30 K N 1.728 122.104 120.400 -0.040 0.000 2.525 30 K HA 0.759 5.079 4.320 -0.001 0.000 0.254 30 K C 0.052 176.623 176.600 -0.048 0.000 0.934 30 K CA -0.236 56.025 56.287 -0.044 0.000 0.802 30 K CB 1.355 33.819 32.500 -0.060 0.000 1.295 30 K HN 0.974 nan 8.250 nan 0.000 0.433 31 K N 0.700 121.092 120.400 -0.014 0.000 2.218 31 K HA 0.472 4.792 4.320 -0.001 0.000 0.250 31 K C 0.583 177.137 176.600 -0.077 0.000 1.024 31 K CA 0.196 56.505 56.287 0.038 0.000 0.842 31 K CB 0.198 32.785 32.500 0.146 0.000 1.041 31 K HN 0.786 nan 8.250 nan 0.000 0.522 32 A N -0.211 122.540 122.820 -0.115 0.000 2.340 32 A HA 0.574 4.893 4.320 -0.001 0.000 0.268 32 A C 0.284 177.492 177.584 -0.627 0.000 1.100 32 A CA 0.312 52.053 52.037 -0.492 0.000 0.803 32 A CB 0.433 19.032 19.000 -0.669 0.000 1.043 32 A HN 0.875 nan 8.150 nan 0.000 0.488 33 G N 0.681 108.760 108.800 -1.201 0.000 2.495 33 G HA2 0.642 4.601 3.960 -0.001 0.000 0.294 33 G HA3 0.642 4.601 3.960 -0.001 0.000 0.294 33 G C -3.480 170.640 174.900 -1.300 0.000 1.397 33 G CA -0.775 43.593 45.100 -1.219 0.000 0.790 33 G HN 0.552 nan 8.290 nan 0.000 0.486 34 P HA 0.471 nan 4.420 nan 0.000 0.284 34 P C -0.440 176.780 177.300 -0.134 0.000 1.253 34 P CA -0.405 62.524 63.100 -0.286 0.000 0.800 34 P CB 1.830 33.561 31.700 0.052 0.000 0.961 35 V N 2.023 121.907 119.914 -0.050 0.000 2.686 35 V HA 0.325 4.445 4.120 -0.001 0.000 0.306 35 V C -0.515 175.623 176.094 0.074 0.000 1.065 35 V CA -0.831 61.463 62.300 -0.010 0.000 0.894 35 V CB 1.974 33.755 31.823 -0.070 0.000 1.004 35 V HN 0.313 nan 8.190 nan 0.000 0.424 36 Q N 3.283 123.132 119.800 0.081 0.000 2.289 36 Q HA 0.261 4.601 4.340 -0.001 0.000 0.273 36 Q C 0.384 176.446 176.000 0.104 0.000 1.029 36 Q CA 0.412 56.277 55.803 0.104 0.000 0.896 36 Q CB 1.943 30.731 28.738 0.084 0.000 1.182 36 Q HN 0.837 nan 8.270 nan 0.000 0.385 37 V N 3.671 123.670 119.914 0.143 0.000 3.359 37 V HA 0.110 4.229 4.120 -0.001 0.000 0.245 37 V C -0.350 175.874 176.094 0.215 0.000 1.247 37 V CA 0.239 62.645 62.300 0.175 0.000 1.145 37 V CB 0.856 32.798 31.823 0.199 0.000 0.906 37 V HN 0.524 nan 8.190 nan 0.000 0.464 38 L N 0.465 121.820 121.223 0.220 0.000 2.409 38 L HA 0.693 5.033 4.340 -0.001 0.000 0.272 38 L C -1.138 175.816 176.870 0.139 0.000 0.980 38 L CA -0.338 54.627 54.840 0.208 0.000 0.826 38 L CB 1.756 44.000 42.059 0.309 0.000 1.268 38 L HN 0.118 nan 8.230 nan 0.000 0.407 39 I N 4.039 124.659 120.570 0.083 0.000 2.802 39 I HA 0.590 4.760 4.170 -0.001 0.000 0.298 39 I C -1.286 174.763 176.117 -0.113 0.000 1.176 39 I CA -0.786 60.515 61.300 0.001 0.000 1.025 39 I CB 2.475 40.476 38.000 0.001 0.000 1.243 39 I HN 0.338 nan 8.210 nan 0.000 0.424 40 V N 6.984 126.758 119.914 -0.233 0.000 2.333 40 V HA 0.399 4.518 4.120 -0.001 0.000 0.274 40 V C 0.256 176.184 176.094 -0.278 0.000 1.028 40 V CA -0.759 61.280 62.300 -0.435 0.000 0.851 40 V CB 0.826 32.264 31.823 -0.641 0.000 1.000 40 V HN 0.590 nan 8.190 nan 0.000 0.456 41 K N 2.525 122.801 120.400 -0.206 0.000 2.117 41 K HA 0.223 4.542 4.320 -0.001 0.000 0.240 41 K C 0.821 177.343 176.600 -0.131 0.000 1.031 41 K CA -0.270 55.942 56.287 -0.126 0.000 0.909 41 K CB 1.018 33.480 32.500 -0.063 0.000 1.097 41 K HN 0.625 nan 8.250 nan 0.000 0.492 42 D N 0.756 121.112 120.400 -0.073 0.000 2.182 42 D HA -0.176 4.463 4.640 -0.001 0.000 0.201 42 D C 0.578 176.929 176.300 0.086 0.000 0.986 42 D CA 1.282 55.266 54.000 -0.027 0.000 0.847 42 D CB -0.006 40.793 40.800 -0.001 0.000 0.942 42 D HN 0.450 nan 8.370 nan 0.000 0.467 43 D N 0.102 120.539 120.400 0.061 0.000 2.411 43 D HA -0.159 4.480 4.640 -0.001 0.000 0.226 43 D C 0.214 176.634 176.300 0.199 0.000 0.988 43 D CA 0.676 54.738 54.000 0.102 0.000 0.938 43 D CB -0.573 40.260 40.800 0.054 0.000 0.883 43 D HN 0.474 nan 8.370 nan 0.000 0.525 44 H N -1.342 117.694 119.070 -0.057 0.000 2.958 44 H HA -0.155 4.401 4.556 -0.001 0.000 0.274 44 H C -0.370 174.929 175.328 -0.048 0.000 1.184 44 H CA 0.764 56.772 56.048 -0.068 0.000 1.143 44 H CB -1.833 27.935 29.762 0.009 0.000 1.297 44 H HN 0.308 nan 8.280 nan 0.000 0.356 45 S N 0.065 115.773 115.700 0.013 0.000 2.509 45 S HA 0.625 5.095 4.470 -0.001 0.000 0.297 45 S C -0.262 174.319 174.600 -0.032 0.000 1.118 45 S CA -0.900 57.356 58.200 0.093 0.000 1.074 45 S CB 1.598 64.852 63.200 0.090 0.000 1.038 45 S HN 0.235 nan 8.310 nan 0.000 0.498 46 F N 1.235 121.203 119.950 0.029 0.000 2.404 46 F HA 0.363 4.889 4.527 -0.001 0.000 0.358 46 F C 0.968 176.777 175.800 0.015 0.000 1.120 46 F CA -0.443 57.570 58.000 0.021 0.000 1.144 46 F CB 0.939 39.955 39.000 0.027 0.000 1.133 46 F HN 0.701 nan 8.300 nan 0.000 0.495 47 E N 4.880 125.152 120.200 0.120 0.000 2.070 47 E HA 0.264 4.614 4.350 -0.001 0.000 0.261 47 E C -1.268 175.382 176.600 0.083 0.000 0.926 47 E CA -0.956 55.492 56.400 0.080 0.000 0.760 47 E CB 0.784 30.507 29.700 0.037 0.000 1.133 47 E HN 0.525 nan 8.360 nan 0.000 0.420 48 L N 4.013 125.281 121.223 0.074 0.000 2.349 48 L HA 0.251 4.591 4.340 -0.001 0.000 0.275 48 L C -0.354 176.553 176.870 0.061 0.000 1.115 48 L CA 0.187 55.062 54.840 0.060 0.000 0.820 48 L CB 1.300 43.360 42.059 0.001 0.000 1.135 48 L HN 0.392 nan 8.230 nan 0.000 0.445 49 D N 3.744 124.194 120.400 0.083 0.000 2.518 49 D HA 0.109 4.748 4.640 -0.001 0.000 0.230 49 D C 0.840 177.183 176.300 0.070 0.000 1.138 49 D CA -0.046 53.995 54.000 0.068 0.000 0.964 49 D CB 0.515 41.356 40.800 0.069 0.000 1.011 49 D HN 0.646 nan 8.370 nan 0.000 0.517 50 E N 0.638 120.870 120.200 0.053 0.000 2.033 50 E HA -0.208 4.141 4.350 -0.001 0.000 0.199 50 E C 1.731 178.357 176.600 0.044 0.000 1.011 50 E CA 2.049 58.480 56.400 0.051 0.000 0.815 50 E CB -0.164 29.554 29.700 0.031 0.000 0.755 50 E HN 0.581 nan 8.360 nan 0.000 0.451 51 T N 0.028 114.600 114.554 0.029 0.000 2.759 51 T HA -0.088 4.262 4.350 -0.001 0.000 0.269 51 T C 2.148 176.858 174.700 0.017 0.000 1.042 51 T CA 1.337 63.448 62.100 0.018 0.000 1.140 51 T CB -0.334 68.539 68.868 0.009 0.000 0.864 51 T HN 0.213 nan 8.240 nan 0.000 0.455 52 A N 1.763 124.597 122.820 0.023 0.000 1.877 52 A HA 0.121 4.440 4.320 -0.001 0.000 0.216 52 A C 2.441 180.041 177.584 0.026 0.000 1.186 52 A CA 1.224 53.270 52.037 0.016 0.000 0.620 52 A CB -0.955 18.060 19.000 0.024 0.000 0.822 52 A HN 0.469 nan 8.150 nan 0.000 0.443 53 L N -0.147 121.112 121.223 0.061 0.000 2.042 53 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 53 L C 2.055 178.958 176.870 0.054 0.000 1.076 53 L CA 2.049 56.940 54.840 0.085 0.000 0.749 53 L CB -0.916 41.236 42.059 0.155 0.000 0.893 53 L HN 0.413 nan 8.230 nan 0.000 0.432 54 N N 0.223 118.948 118.700 0.042 0.000 2.106 54 N HA -0.222 4.518 4.740 -0.001 0.000 0.188 54 N C 1.818 177.331 175.510 0.005 0.000 1.029 54 N CA 1.316 54.381 53.050 0.025 0.000 0.848 54 N CB -0.444 38.055 38.487 0.020 0.000 1.007 54 N HN 0.330 nan 8.380 nan 0.000 0.423 55 R N 0.807 121.304 120.500 -0.004 0.000 2.159 55 R HA -0.012 4.327 4.340 -0.001 0.000 0.237 55 R C 1.749 178.027 176.300 -0.036 0.000 1.131 55 R CA 1.030 57.117 56.100 -0.022 0.000 0.982 55 R CB -0.137 30.146 30.300 -0.029 0.000 0.868 55 R HN 0.243 nan 8.270 nan 0.000 0.453 56 I N -0.243 120.307 120.570 -0.033 0.000 2.556 56 I HA -0.089 4.081 4.170 -0.001 0.000 0.251 56 I C 1.322 177.415 176.117 -0.040 0.000 1.105 56 I CA 0.578 61.846 61.300 -0.053 0.000 1.436 56 I CB 0.257 38.221 38.000 -0.059 0.000 1.139 56 I HN 0.135 nan 8.210 nan 0.000 0.438 57 L N 0.747 121.961 121.223 -0.015 0.000 2.818 57 L HA 0.238 4.578 4.340 -0.001 0.000 0.243 57 L C 0.894 177.766 176.870 0.003 0.000 1.185 57 L CA 0.073 54.910 54.840 -0.006 0.000 0.988 57 L CB 0.436 42.501 42.059 0.009 0.000 1.292 57 L HN 0.200 nan 8.230 nan 0.000 0.519 58 L N -1.585 119.637 121.223 -0.003 0.000 3.184 58 L HA 0.224 4.564 4.340 -0.001 0.000 0.283 58 L C 0.949 177.814 176.870 -0.009 0.000 1.218 58 L CA -0.025 54.815 54.840 -0.001 0.000 1.028 58 L CB 0.893 42.955 42.059 0.005 0.000 1.400 58 L HN 0.073 nan 8.230 nan 0.000 0.591 59 S N 0.648 116.337 115.700 -0.019 0.000 2.552 59 S HA -0.088 4.382 4.470 -0.001 0.000 0.289 59 S C 1.346 175.935 174.600 -0.018 0.000 1.304 59 S CA 0.111 58.297 58.200 -0.024 0.000 1.063 59 S CB 0.979 64.156 63.200 -0.037 0.000 0.848 59 S HN 0.460 nan 8.310 nan 0.000 0.499 60 E N 3.859 124.049 120.200 -0.016 0.000 2.118 60 E HA -0.179 4.171 4.350 -0.001 0.000 0.195 60 E C 1.878 178.471 176.600 -0.012 0.000 0.992 60 E CA 1.243 57.636 56.400 -0.011 0.000 0.804 60 E CB -0.341 29.353 29.700 -0.011 0.000 0.741 60 E HN 0.860 nan 8.360 nan 0.000 0.458 61 A N 0.030 122.840 122.820 -0.017 0.000 2.225 61 A HA -0.049 4.271 4.320 -0.001 0.000 0.215 61 A C 1.864 179.438 177.584 -0.016 0.000 1.164 61 A CA 1.129 53.156 52.037 -0.017 0.000 0.710 61 A CB 0.261 19.247 19.000 -0.023 0.000 0.780 61 A HN 0.271 nan 8.150 nan 0.000 0.473 62 V N -1.722 118.183 119.914 -0.016 0.000 3.221 62 V HA 0.024 4.143 4.120 -0.001 0.000 0.254 62 V C 2.065 178.155 176.094 -0.005 0.000 1.586 62 V CA 0.551 62.843 62.300 -0.013 0.000 1.074 62 V CB -0.145 31.663 31.823 -0.024 0.000 0.912 62 V HN 0.674 nan 8.190 nan 0.000 0.426 63 R N 0.779 121.277 120.500 -0.005 0.000 2.204 63 R HA -0.230 4.110 4.340 -0.001 0.000 0.253 63 R C 0.636 176.940 176.300 0.007 0.000 1.172 63 R CA 2.363 58.464 56.100 0.002 0.000 0.994 63 R CB -0.142 30.159 30.300 0.001 0.000 0.874 63 R HN 0.439 nan 8.270 nan 0.000 0.462 64 D N -0.044 120.359 120.400 0.005 0.000 2.440 64 D HA 0.142 4.782 4.640 -0.001 0.000 0.216 64 D C -0.410 175.894 176.300 0.008 0.000 1.150 64 D CA 0.090 54.094 54.000 0.008 0.000 0.832 64 D CB 0.558 41.361 40.800 0.005 0.000 0.992 64 D HN 0.212 nan 8.370 nan 0.000 0.502 65 K N 0.896 121.301 120.400 0.007 0.000 2.098 65 K HA 0.275 4.595 4.320 -0.001 0.000 0.261 65 K C 0.275 176.881 176.600 0.009 0.000 0.987 65 K CA -0.480 55.811 56.287 0.007 0.000 0.916 65 K CB 1.637 34.139 32.500 0.005 0.000 1.039 65 K HN -0.092 nan 8.250 nan 0.000 0.455 66 E N 1.347 121.552 120.200 0.007 0.000 2.324 66 E HA 0.028 4.377 4.350 -0.001 0.000 0.271 66 E C -0.839 175.764 176.600 0.005 0.000 1.028 66 E CA -0.211 56.193 56.400 0.006 0.000 0.890 66 E CB 1.228 30.929 29.700 0.002 0.000 1.004 66 E HN 0.130 nan 8.360 nan 0.000 0.431 67 V N 4.858 124.776 119.914 0.005 0.000 2.427 67 V HA 0.214 4.333 4.120 -0.001 0.000 0.286 67 V C -0.509 175.585 176.094 -0.001 0.000 1.034 67 V CA -0.603 61.701 62.300 0.006 0.000 0.893 67 V CB 1.556 33.384 31.823 0.008 0.000 0.982 67 V HN 0.364 nan 8.190 nan 0.000 0.452 68 V N 7.094 127.009 119.914 0.002 0.000 2.383 68 V HA 0.682 4.802 4.120 -0.001 0.000 0.275 68 V C 0.538 176.630 176.094 -0.003 0.000 1.036 68 V CA -0.037 62.258 62.300 -0.009 0.000 0.889 68 V CB 1.096 32.910 31.823 -0.015 0.000 0.985 68 V HN 1.065 nan 8.190 nan 0.000 0.459 69 A N 5.610 128.421 122.820 -0.015 0.000 2.277 69 A HA 0.755 5.074 4.320 -0.001 0.000 0.318 69 A C -0.608 176.957 177.584 -0.032 0.000 1.339 69 A CA -0.446 51.581 52.037 -0.016 0.000 0.875 69 A CB 0.843 19.826 19.000 -0.029 0.000 1.158 69 A HN 0.635 nan 8.150 nan 0.000 0.514 70 V N 2.221 122.119 119.914 -0.025 0.000 2.398 70 V HA 0.664 4.784 4.120 -0.001 0.000 0.286 70 V C 0.444 176.502 176.094 -0.060 0.000 1.026 70 V CA -0.337 61.930 62.300 -0.054 0.000 0.868 70 V CB 1.482 33.265 31.823 -0.065 0.000 0.982 70 V HN 0.866 nan 8.190 nan 0.000 0.443 71 S N 4.332 119.974 115.700 -0.096 0.000 2.561 71 S HA 0.666 5.135 4.470 -0.001 0.000 0.303 71 S C -0.918 173.592 174.600 -0.150 0.000 1.110 71 S CA -0.518 57.607 58.200 -0.125 0.000 1.034 71 S CB 1.618 64.732 63.200 -0.144 0.000 1.010 71 S HN 0.461 nan 8.310 nan 0.000 0.482 72 V N 4.225 124.033 119.914 -0.177 0.000 2.364 72 V HA 0.787 4.907 4.120 -0.001 0.000 0.272 72 V C 0.439 176.432 176.094 -0.169 0.000 1.036 72 V CA -0.306 61.895 62.300 -0.164 0.000 0.880 72 V CB 0.585 32.290 31.823 -0.197 0.000 0.991 72 V HN 1.041 nan 8.190 nan 0.000 0.460 73 A N 3.881 126.621 122.820 -0.134 0.000 2.371 73 A HA 1.033 5.353 4.320 -0.001 0.000 0.311 73 A C 0.043 177.668 177.584 0.070 0.000 1.068 73 A CA 0.042 51.949 52.037 -0.216 0.000 0.744 73 A CB 1.962 20.607 19.000 -0.591 0.000 1.239 73 A HN 1.357 nan 8.150 nan 0.000 0.435 74 G N -0.556 108.393 108.800 0.249 0.000 2.349 74 G HA2 0.682 4.642 3.960 -0.001 0.000 0.294 74 G HA3 0.682 4.642 3.960 -0.001 0.000 0.294 74 G C -0.257 174.949 174.900 0.511 0.000 1.380 74 G CA 0.145 45.483 45.100 0.397 0.000 0.811 74 G HN 1.809 nan 8.290 nan 0.000 0.519 75 A N -0.474 122.593 122.820 0.410 0.000 2.409 75 A HA 0.569 4.888 4.320 -0.001 0.000 0.246 75 A C 0.034 177.817 177.584 0.331 0.000 1.099 75 A CA -0.060 52.237 52.037 0.434 0.000 0.789 75 A CB 0.099 19.312 19.000 0.354 0.000 1.053 75 A HN 1.645 nan 8.150 nan 0.000 0.503 76 F N 0.556 120.607 119.950 0.167 0.000 2.471 76 F HA 0.389 4.916 4.527 -0.001 0.000 0.353 76 F C 1.353 177.204 175.800 0.085 0.000 1.113 76 F CA 0.282 58.347 58.000 0.109 0.000 1.262 76 F CB 0.195 39.247 39.000 0.088 0.000 1.146 76 F HN 0.701 nan 8.300 nan 0.000 0.578 77 R N 2.530 122.663 120.500 -0.612 0.000 3.423 77 R HA -0.208 4.132 4.340 -0.001 0.000 0.271 77 R C 0.051 176.236 176.300 -0.191 0.000 1.093 77 R CA 0.584 56.385 56.100 -0.498 0.000 0.730 77 R CB -1.347 28.641 30.300 -0.521 0.000 1.190 77 R HN 0.497 nan 8.270 nan 0.000 0.437 78 K N -0.271 120.068 120.400 -0.103 0.000 2.387 78 K HA 0.201 4.521 4.320 -0.001 0.000 0.203 78 K C 1.040 177.615 176.600 -0.041 0.000 1.030 78 K CA 0.812 57.072 56.287 -0.046 0.000 1.099 78 K CB 1.102 33.606 32.500 0.008 0.000 0.863 78 K HN 0.502 nan 8.250 nan 0.000 0.529 79 G N 1.128 109.895 108.800 -0.055 0.000 2.132 79 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.228 79 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.228 79 G C 0.743 175.687 174.900 0.074 0.000 1.000 79 G CA 0.560 45.660 45.100 0.001 0.000 0.693 79 G HN 0.334 nan 8.290 nan 0.000 0.515 80 K N 0.185 120.598 120.400 0.021 0.000 2.057 80 K HA 0.023 4.343 4.320 -0.001 0.000 0.206 80 K C 2.608 179.179 176.600 -0.049 0.000 1.050 80 K CA 1.534 57.806 56.287 -0.024 0.000 0.935 80 K CB -0.190 32.274 32.500 -0.060 0.000 0.715 80 K HN 0.308 nan 8.250 nan 0.000 0.439 81 S N 0.684 116.396 115.700 0.019 0.000 2.387 81 S HA -0.085 4.385 4.470 -0.001 0.000 0.226 81 S C 1.580 176.281 174.600 0.169 0.000 1.026 81 S CA 0.741 58.968 58.200 0.046 0.000 0.972 81 S CB -0.250 63.066 63.200 0.193 0.000 0.814 81 S HN 0.229 nan 8.310 nan 0.000 0.477 82 F N 2.223 122.217 119.950 0.073 0.000 2.134 82 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 82 F C 0.987 176.936 175.800 0.249 0.000 1.097 82 F CA 0.444 58.540 58.000 0.160 0.000 1.264 82 F CB -0.472 38.605 39.000 0.129 0.000 1.001 82 F HN 0.132 nan 8.300 nan 0.000 0.479 89 R N 0.410 121.046 120.500 0.227 0.000 2.103 89 R HA -0.151 4.189 4.340 -0.001 0.000 0.242 89 R C 1.081 177.595 176.300 0.357 0.000 1.142 89 R CA 1.745 58.029 56.100 0.307 0.000 0.960 89 R CB -0.190 30.292 30.300 0.303 0.000 0.858 89 R HN 0.268 nan 8.270 nan 0.000 0.439 93 N N 1.042 119.787 118.700 0.076 0.000 2.757 93 N HA 0.241 4.981 4.740 -0.001 0.000 0.296 93 N C -0.808 174.687 175.510 -0.025 0.000 1.874 93 N CA -0.263 52.835 53.050 0.081 0.000 0.885 93 N CB 0.712 39.309 38.487 0.183 0.000 1.242 93 N HN 0.131 nan 8.380 nan 0.000 0.488 94 Q N 1.130 120.836 119.800 -0.157 0.000 2.613 94 Q HA 0.071 4.410 4.340 -0.001 0.000 0.228 94 Q C -0.330 175.655 176.000 -0.025 0.000 1.318 94 Q CA 0.364 56.053 55.803 -0.190 0.000 0.907 94 Q CB -0.067 28.506 28.738 -0.276 0.000 1.593 94 Q HN 0.456 nan 8.270 nan 0.000 0.559 95 E N -0.415 119.824 120.200 0.065 0.000 2.383 95 E HA 0.417 4.767 4.350 -0.001 0.000 0.275 95 E C -1.153 175.537 176.600 0.150 0.000 0.918 95 E CA -0.750 55.703 56.400 0.090 0.000 0.764 95 E CB 1.484 31.232 29.700 0.081 0.000 1.252 95 E HN 0.095 nan 8.360 nan 0.000 0.449 96 S N 1.846 117.615 115.700 0.115 0.000 2.562 96 S HA 0.088 4.558 4.470 -0.001 0.000 0.281 96 S C 0.730 175.379 174.600 0.083 0.000 1.333 96 S CA 0.455 58.727 58.200 0.120 0.000 1.052 96 S CB 0.726 63.974 63.200 0.080 0.000 0.884 96 S HN 1.072 nan 8.310 nan 0.000 0.506 97 V N 2.895 122.837 119.914 0.047 0.000 2.112 97 V HA -0.298 3.822 4.120 -0.001 0.000 0.103 97 V C 0.918 176.970 176.094 -0.070 0.000 0.457 97 V CA 2.595 64.866 62.300 -0.048 0.000 1.359 97 V CB -1.061 30.751 31.823 -0.019 0.000 1.601 97 V HN 1.040 nan 8.190 nan 0.000 0.928 98 D N -1.207 119.189 120.400 -0.007 0.000 2.597 98 D HA -0.036 4.604 4.640 -0.001 0.000 0.261 98 D C 1.725 178.064 176.300 0.066 0.000 1.023 98 D CA 0.860 54.877 54.000 0.029 0.000 0.927 98 D CB -0.481 40.362 40.800 0.072 0.000 1.168 98 D HN 0.698 nan 8.370 nan 0.000 0.491 99 W N 1.376 122.729 121.300 0.088 0.000 2.276 99 W HA -0.294 4.365 4.660 -0.000 0.000 0.307 99 W C 1.229 177.849 176.519 0.168 0.000 1.240 99 W CA 1.355 58.769 57.345 0.116 0.000 1.249 99 W CB -1.026 28.514 29.460 0.133 0.000 1.140 99 W HN -0.006 nan 8.180 nan 0.000 0.519 100 V N 1.794 121.359 119.914 -0.582 0.000 2.379 100 V HA 0.236 4.355 4.120 -0.001 0.000 0.245 100 V C 1.286 177.361 176.094 -0.033 0.000 1.044 100 V CA 2.649 64.644 62.300 -0.507 0.000 1.036 100 V CB -0.814 30.570 31.823 -0.732 0.000 0.664 100 V HN 0.692 nan 8.190 nan 0.000 0.453 101 G N -0.165 108.615 108.800 -0.034 0.000 2.408 101 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.682 101 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.682 101 G C -1.201 173.727 174.900 0.047 0.000 1.303 101 G CA -0.079 45.045 45.100 0.039 0.000 0.966 101 G HN 0.364 nan 8.290 nan 0.000 0.560 102 D N -0.405 120.032 120.400 0.061 0.000 2.336 102 D HA 0.280 4.920 4.640 -0.001 0.000 0.249 102 D C 1.306 177.678 176.300 0.121 0.000 1.213 102 D CA -0.300 53.749 54.000 0.081 0.000 0.870 102 D CB 0.440 41.274 40.800 0.057 0.000 1.076 102 D HN 0.496 nan 8.370 nan 0.000 0.483 103 Y N 4.416 124.725 120.300 0.016 0.000 2.321 103 Y HA -0.290 4.259 4.550 -0.001 0.000 0.281 103 Y C 1.179 177.103 175.900 0.040 0.000 1.200 103 Y CA 1.905 60.022 58.100 0.029 0.000 1.269 103 Y CB -0.074 38.394 38.460 0.014 0.000 0.972 103 Y HN 0.462 nan 8.280 nan 0.000 0.550 104 N N -0.462 118.260 118.700 0.037 0.000 2.205 104 N HA 0.130 4.869 4.740 -0.001 0.000 0.201 104 N C -0.782 174.711 175.510 -0.029 0.000 1.128 104 N CA 0.014 53.043 53.050 -0.035 0.000 0.867 104 N CB 0.432 38.940 38.487 0.035 0.000 0.996 104 N HN 0.309 nan 8.380 nan 0.000 0.503 105 E N -0.281 119.913 120.200 -0.010 0.000 2.277 105 E HA 0.398 4.747 4.350 -0.001 0.000 0.266 105 E C -2.481 174.116 176.600 -0.005 0.000 0.901 105 E CA -2.248 54.145 56.400 -0.011 0.000 0.782 105 E CB 1.859 31.558 29.700 -0.002 0.000 1.228 105 E HN -0.045 nan 8.360 nan 0.000 0.424 106 P HA 0.010 nan 4.420 nan 0.000 0.272 106 P C -0.633 176.668 177.300 0.003 0.000 1.254 106 P CA -0.137 62.953 63.100 -0.018 0.000 0.795 106 P CB 0.457 32.118 31.700 -0.065 0.000 1.022 107 L N 0.394 121.628 121.223 0.019 0.000 2.380 107 L HA 0.365 4.704 4.340 -0.001 0.000 0.273 107 L C 0.773 177.614 176.870 -0.049 0.000 1.138 107 L CA 0.405 55.224 54.840 -0.035 0.000 0.832 107 L CB -0.007 42.017 42.059 -0.058 0.000 1.124 107 L HN 0.544 nan 8.230 nan 0.000 0.454 108 T N -0.762 113.750 114.554 -0.069 0.000 2.792 108 T HA 0.812 5.162 4.350 -0.001 0.000 0.303 108 T C -0.131 174.506 174.700 -0.106 0.000 1.310 108 T CA -0.150 61.904 62.100 -0.078 0.000 1.007 108 T CB 2.104 70.926 68.868 -0.076 0.000 1.335 108 T HN 1.106 nan 8.240 nan 0.000 0.504 109 G N 0.547 109.249 108.800 -0.164 0.000 2.428 109 G HA2 0.128 4.087 3.960 -0.001 0.000 0.202 109 G HA3 0.128 4.087 3.960 -0.001 0.000 0.202 109 G C -0.816 173.932 174.900 -0.253 0.000 1.247 109 G CA -0.721 44.194 45.100 -0.307 0.000 1.020 109 G HN 0.934 nan 8.290 nan 0.000 0.529 110 F N 1.073 121.019 119.950 -0.007 0.000 2.563 110 F HA 0.526 5.052 4.527 -0.001 0.000 0.363 110 F C 1.178 177.029 175.800 0.086 0.000 1.123 110 F CA 1.150 59.215 58.000 0.109 0.000 1.307 110 F CB 1.410 40.565 39.000 0.258 0.000 1.115 110 F HN 0.585 nan 8.300 nan 0.000 0.592 111 S N 2.121 118.027 115.700 0.345 0.000 2.536 111 S HA 0.300 4.769 4.470 -0.001 0.000 0.271 111 S C -0.377 174.412 174.600 0.315 0.000 1.134 111 S CA -0.862 57.487 58.200 0.248 0.000 0.897 111 S CB 0.551 63.867 63.200 0.194 0.000 1.094 111 S HN 0.627 nan 8.310 nan 0.000 0.473 112 W N 2.778 124.216 121.300 0.231 0.000 2.770 112 W HA 0.268 4.927 4.660 -0.001 0.000 0.256 112 W C 1.009 177.660 176.519 0.220 0.000 1.291 112 W CA -0.341 57.172 57.345 0.279 0.000 1.396 112 W CB 0.078 29.652 29.460 0.190 0.000 1.114 112 W HN 0.342 nan 8.180 nan 0.000 0.637 113 R N 0.846 121.586 120.500 0.400 0.000 2.288 113 R HA 0.212 4.551 4.340 -0.001 0.000 0.330 113 R C 1.304 177.736 176.300 0.220 0.000 1.069 113 R CA 0.316 56.586 56.100 0.284 0.000 0.941 113 R CB 0.356 30.804 30.300 0.247 0.000 0.998 113 R HN 0.098 nan 8.270 nan 0.000 0.452 114 G N 1.392 110.314 108.800 0.203 0.000 2.887 114 G HA2 0.264 4.223 3.960 -0.001 0.000 0.211 114 G HA3 0.264 4.223 3.960 -0.001 0.000 0.211 114 G C 0.883 175.856 174.900 0.121 0.000 1.152 114 G CA 0.543 45.737 45.100 0.156 0.000 0.769 114 G HN 0.856 nan 8.290 nan 0.000 0.541 115 G N 0.025 108.899 108.800 0.125 0.000 3.662 115 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.251 115 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.251 115 G C 0.743 175.702 174.900 0.100 0.000 1.815 115 G CA 0.452 45.611 45.100 0.098 0.000 1.373 115 G HN 1.012 nan 8.290 nan 0.000 0.571 116 S N 2.088 117.840 115.700 0.087 0.000 3.355 116 S HA 0.415 4.885 4.470 -0.001 0.000 0.293 116 S C 0.205 174.869 174.600 0.107 0.000 1.197 116 S CA 0.690 58.940 58.200 0.084 0.000 1.117 116 S CB -0.058 63.178 63.200 0.061 0.000 1.587 116 S HN 0.487 nan 8.310 nan 0.000 0.536 117 E N 3.631 123.919 120.200 0.148 0.000 2.105 117 E HA 0.238 4.587 4.350 -0.001 0.000 0.285 117 E C -0.203 176.504 176.600 0.180 0.000 1.055 117 E CA -0.283 56.245 56.400 0.213 0.000 0.843 117 E CB 0.470 30.355 29.700 0.309 0.000 1.067 117 E HN 0.543 nan 8.360 nan 0.000 0.398 118 R N 2.943 123.492 120.500 0.081 0.000 2.349 118 R HA 0.207 4.547 4.340 -0.001 0.000 0.299 118 R C -0.112 176.028 176.300 -0.267 0.000 1.027 118 R CA -0.579 55.484 56.100 -0.062 0.000 0.958 118 R CB 0.848 31.121 30.300 -0.045 0.000 1.047 118 R HN 0.505 nan 8.270 nan 0.000 0.468 119 E N 2.076 121.894 120.200 -0.637 0.000 2.376 119 E HA 0.065 4.415 4.350 -0.001 0.000 0.266 119 E C -0.743 175.617 176.600 -0.399 0.000 1.009 119 E CA 0.061 55.876 56.400 -0.974 0.000 0.902 119 E CB 0.625 29.690 29.700 -1.057 0.000 0.972 119 E HN 0.701 nan 8.360 nan 0.000 0.439 120 T N 0.581 114.982 114.554 -0.256 0.000 2.853 120 T HA 0.378 4.727 4.350 -0.001 0.000 0.311 120 T C -0.597 174.053 174.700 -0.083 0.000 1.307 120 T CA -0.956 61.065 62.100 -0.132 0.000 1.019 120 T CB 1.812 70.648 68.868 -0.053 0.000 1.264 120 T HN 0.229 nan 8.240 nan 0.000 0.497 121 T N 1.191 115.690 114.554 -0.093 0.000 2.786 121 T HA 0.821 5.171 4.350 -0.001 0.000 0.283 121 T C 0.299 174.990 174.700 -0.015 0.000 0.992 121 T CA 0.396 62.458 62.100 -0.064 0.000 0.954 121 T CB 0.833 69.606 68.868 -0.158 0.000 0.934 121 T HN 1.371 nan 8.240 nan 0.000 0.440 122 G N 2.534 111.376 108.800 0.070 0.000 2.368 122 G HA2 0.359 4.318 3.960 -0.001 0.000 0.269 122 G HA3 0.359 4.318 3.960 -0.001 0.000 0.269 122 G C -2.093 172.886 174.900 0.132 0.000 1.291 122 G CA -0.838 44.329 45.100 0.111 0.000 0.903 122 G HN 0.703 nan 8.290 nan 0.000 0.483 123 I N 0.858 121.523 120.570 0.159 0.000 2.498 123 I HA 0.434 4.603 4.170 -0.001 0.000 0.290 123 I C -0.445 175.778 176.117 0.176 0.000 1.032 123 I CA -0.562 60.829 61.300 0.151 0.000 1.073 123 I CB 2.248 40.353 38.000 0.175 0.000 1.251 123 I HN 0.421 nan 8.210 nan 0.000 0.426 124 Q N 6.088 126.013 119.800 0.207 0.000 2.312 124 Q HA 0.668 5.008 4.340 -0.001 0.000 0.263 124 Q C -0.864 175.350 176.000 0.358 0.000 0.995 124 Q CA -0.758 55.219 55.803 0.291 0.000 0.853 124 Q CB 3.335 32.322 28.738 0.414 0.000 1.300 124 Q HN 0.598 nan 8.270 nan 0.000 0.448 125 I N -2.248 118.491 120.570 0.283 0.000 2.648 125 I HA 0.488 4.658 4.170 -0.001 0.000 0.304 125 I C -0.665 175.604 176.117 0.255 0.000 1.009 125 I CA -0.945 60.537 61.300 0.304 0.000 1.114 125 I CB 1.715 39.800 38.000 0.140 0.000 1.293 125 I HN 0.686 nan 8.210 nan 0.000 0.449 126 W N 5.511 126.855 121.300 0.072 0.000 2.303 126 W HA 0.097 4.756 4.660 -0.001 0.000 0.318 126 W C 1.184 177.594 176.519 -0.182 0.000 1.362 126 W CA 0.128 57.336 57.345 -0.229 0.000 1.234 126 W CB 1.469 30.852 29.460 -0.127 0.000 1.248 126 W HN 0.943 nan 8.180 nan 0.000 0.546 127 S N 2.484 117.704 115.700 -0.800 0.000 2.423 127 S HA -0.211 4.258 4.470 -0.001 0.000 0.231 127 S C 0.489 174.803 174.600 -0.477 0.000 1.014 127 S CA 0.759 58.633 58.200 -0.542 0.000 0.965 127 S CB -0.106 62.763 63.200 -0.553 0.000 0.785 127 S HN 0.587 nan 8.310 nan 0.000 0.495 128 E N 0.909 120.720 120.200 -0.648 0.000 2.089 128 E HA 0.436 4.786 4.350 -0.001 0.000 0.284 128 E C -0.870 175.420 176.600 -0.516 0.000 1.023 128 E CA -0.429 55.674 56.400 -0.495 0.000 0.819 128 E CB 0.461 29.875 29.700 -0.477 0.000 1.076 128 E HN 0.427 nan 8.360 nan 0.000 0.396 129 I N 5.334 125.678 120.570 -0.378 0.000 2.441 129 I HA 0.144 4.314 4.170 -0.001 0.000 0.287 129 I C -0.318 175.576 176.117 -0.371 0.000 1.049 129 I CA -0.361 60.769 61.300 -0.284 0.000 1.381 129 I CB 0.433 38.360 38.000 -0.121 0.000 1.409 129 I HN 0.482 nan 8.210 nan 0.000 0.523 130 F N 6.254 126.176 119.950 -0.047 0.000 2.394 130 F HA 0.439 4.966 4.527 -0.001 0.000 0.340 130 F C 0.081 175.845 175.800 -0.061 0.000 1.105 130 F CA -0.607 57.340 58.000 -0.087 0.000 1.124 130 F CB 0.735 39.647 39.000 -0.146 0.000 1.145 130 F HN 0.152 nan 8.300 nan 0.000 0.505 131 L N 4.997 126.287 121.223 0.112 0.000 2.282 131 L HA 0.575 4.915 4.340 -0.001 0.000 0.288 131 L C -0.419 176.479 176.870 0.047 0.000 1.033 131 L CA -0.310 54.565 54.840 0.057 0.000 0.807 131 L CB 1.237 43.312 42.059 0.027 0.000 1.209 131 L HN 0.582 nan 8.230 nan 0.000 0.423 132 I N 2.773 123.358 120.570 0.024 0.000 2.686 132 I HA 0.299 4.469 4.170 -0.001 0.000 0.295 132 I C -0.833 175.280 176.117 -0.007 0.000 1.114 132 I CA -0.760 60.538 61.300 -0.003 0.000 1.038 132 I CB 2.605 40.590 38.000 -0.024 0.000 1.238 132 I HN 0.567 nan 8.210 nan 0.000 0.420 133 N N 5.028 123.721 118.700 -0.013 0.000 2.419 133 N HA 0.252 4.992 4.740 -0.001 0.000 0.264 133 N C -0.416 175.086 175.510 -0.013 0.000 1.031 133 N CA -0.437 52.607 53.050 -0.009 0.000 0.951 133 N CB 1.446 39.929 38.487 -0.006 0.000 1.101 133 N HN 0.414 nan 8.380 nan 0.000 0.488 134 K N 2.371 122.765 120.400 -0.010 0.000 2.120 134 K HA 0.256 4.576 4.320 -0.001 0.000 0.245 134 K C -1.261 175.334 176.600 -0.008 0.000 1.024 134 K CA -1.302 54.978 56.287 -0.012 0.000 0.906 134 K CB 0.269 32.762 32.500 -0.012 0.000 1.051 134 K HN 0.194 nan 8.250 nan 0.000 0.491 135 P HA -0.130 nan 4.420 nan 0.000 0.216 135 P C -0.103 177.196 177.300 -0.002 0.000 1.150 135 P CA 1.184 64.282 63.100 -0.003 0.000 0.837 135 P CB 0.158 31.856 31.700 -0.003 0.000 0.786 136 D N -1.122 119.276 120.400 -0.004 0.000 2.084 136 D HA -0.071 4.569 4.640 -0.001 0.000 0.194 136 D C 1.732 178.031 176.300 -0.001 0.000 0.990 136 D CA 1.999 55.997 54.000 -0.002 0.000 0.826 136 D CB -0.789 40.008 40.800 -0.004 0.000 0.971 136 D HN 0.313 nan 8.370 nan 0.000 0.453 137 G N -0.315 108.484 108.800 -0.002 0.000 2.321 137 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.174 137 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.174 137 G C 0.131 175.031 174.900 -0.001 0.000 1.008 137 G CA -0.474 44.626 45.100 -0.001 0.000 0.739 137 G HN 0.159 nan 8.290 nan 0.000 0.502 138 K N 0.575 120.974 120.400 -0.003 0.000 2.355 138 K HA 0.288 4.607 4.320 -0.001 0.000 0.270 138 K C -0.028 176.571 176.600 -0.002 0.000 1.003 138 K CA 0.143 56.428 56.287 -0.002 0.000 0.957 138 K CB 0.812 33.310 32.500 -0.003 0.000 0.939 138 K HN 0.085 nan 8.250 nan 0.000 0.482 139 K N 2.673 123.073 120.400 0.000 0.000 2.334 139 K HA 0.167 4.486 4.320 -0.001 0.000 0.265 139 K C -0.532 176.070 176.600 0.004 0.000 1.039 139 K CA -0.497 55.791 56.287 0.002 0.000 0.920 139 K CB 0.949 33.451 32.500 0.004 0.000 1.160 139 K HN 0.365 nan 8.250 nan 0.000 0.451 140 V N 0.418 120.335 119.914 0.005 0.000 2.713 140 V HA 0.715 4.835 4.120 -0.001 0.000 0.307 140 V C -0.037 176.067 176.094 0.018 0.000 1.052 140 V CA -1.139 61.166 62.300 0.007 0.000 0.967 140 V CB 1.513 33.337 31.823 0.001 0.000 1.019 140 V HN 0.698 nan 8.190 nan 0.000 0.459 141 A N 3.545 126.376 122.820 0.019 0.000 2.269 141 A HA 0.686 5.006 4.320 -0.001 0.000 0.302 141 A C -0.261 177.350 177.584 0.045 0.000 1.266 141 A CA -0.469 51.585 52.037 0.028 0.000 0.894 141 A CB 0.443 19.451 19.000 0.013 0.000 1.147 141 A HN 1.054 nan 8.150 nan 0.000 0.537 142 V N 4.311 124.279 119.914 0.089 0.000 2.406 142 V HA 0.296 4.415 4.120 -0.001 0.000 0.272 142 V C -0.169 176.023 176.094 0.165 0.000 1.043 142 V CA -0.297 62.072 62.300 0.116 0.000 0.915 142 V CB 0.939 32.839 31.823 0.130 0.000 0.988 142 V HN 0.780 nan 8.190 nan 0.000 0.466 143 L N 7.360 128.649 121.223 0.110 0.000 2.296 143 L HA 0.653 4.993 4.340 -0.001 0.000 0.286 143 L C -0.589 176.369 176.870 0.146 0.000 1.023 143 L CA 0.363 55.274 54.840 0.118 0.000 0.812 143 L CB 1.061 43.151 42.059 0.051 0.000 1.223 143 L HN 0.498 nan 8.230 nan 0.000 0.421 147 T N 3.440 117.918 114.554 -0.127 0.000 2.809 147 T HA 0.421 4.770 4.350 -0.001 0.000 0.296 147 T C -0.424 174.211 174.700 -0.109 0.000 1.015 147 T CA -0.436 61.557 62.100 -0.178 0.000 0.954 147 T CB 1.470 70.078 68.868 -0.433 0.000 0.950 147 T HN 0.359 nan 8.240 nan 0.000 0.450 148 Q N 2.072 121.925 119.800 0.089 0.000 2.347 148 Q HA 0.718 5.058 4.340 -0.001 0.000 0.271 148 Q C -0.952 175.244 176.000 0.327 0.000 1.064 148 Q CA -0.786 55.168 55.803 0.252 0.000 0.800 148 Q CB 1.914 30.774 28.738 0.204 0.000 1.304 148 Q HN 0.832 nan 8.270 nan 0.000 0.438 149 G N 0.611 109.637 108.800 0.377 0.000 2.690 149 G HA2 0.561 4.521 3.960 -0.001 0.000 0.291 149 G HA3 0.561 4.521 3.960 -0.001 0.000 0.291 149 G C -1.205 173.580 174.900 -0.192 0.000 1.403 149 G CA -0.403 44.689 45.100 -0.013 0.000 0.864 149 G HN 0.554 nan 8.290 nan 0.000 0.480 150 T N -1.802 112.470 114.554 -0.469 0.000 2.888 150 T HA 0.715 5.065 4.350 -0.001 0.000 0.284 150 T C -1.074 173.224 174.700 -0.669 0.000 1.017 150 T CA -0.667 61.244 62.100 -0.316 0.000 1.022 150 T CB 1.304 70.077 68.868 -0.159 0.000 1.013 150 T HN 0.333 nan 8.240 nan 0.000 0.465 151 F N 1.838 121.761 119.950 -0.044 0.000 2.523 151 F HA 0.379 4.905 4.527 -0.001 0.000 0.322 151 F C 0.331 176.126 175.800 -0.008 0.000 1.361 151 F CA -0.877 57.078 58.000 -0.075 0.000 1.151 151 F CB 0.947 39.881 39.000 -0.110 0.000 1.391 151 F HN 0.562 nan 8.300 nan 0.000 0.566 152 D N 0.411 120.854 120.400 0.071 0.000 2.469 152 D HA 0.138 4.777 4.640 -0.001 0.000 0.215 152 D C 0.304 176.640 176.300 0.059 0.000 1.154 152 D CA 0.548 54.592 54.000 0.072 0.000 0.832 152 D CB 1.003 41.828 40.800 0.042 0.000 1.008 152 D HN 0.317 nan 8.370 nan 0.000 0.506 153 S N -0.676 115.055 115.700 0.053 0.000 2.680 153 S HA 0.057 4.526 4.470 -0.001 0.000 0.284 153 S C -0.100 174.534 174.600 0.057 0.000 1.055 153 S CA -0.477 57.759 58.200 0.059 0.000 0.849 153 S CB 1.241 64.474 63.200 0.055 0.000 1.068 153 S HN -0.273 nan 8.310 nan 0.000 0.453 154 Q N 1.566 121.415 119.800 0.082 0.000 2.364 154 Q HA 0.028 4.367 4.340 -0.001 0.000 0.207 154 Q C 2.091 178.132 176.000 0.068 0.000 0.970 154 Q CA 2.116 57.956 55.803 0.062 0.000 0.888 154 Q CB -0.295 28.507 28.738 0.106 0.000 0.951 154 Q HN 0.822 nan 8.270 nan 0.000 0.469 155 S N -1.588 114.204 115.700 0.153 0.000 2.362 155 S HA -0.125 4.344 4.470 -0.001 0.000 0.221 155 S C 2.020 176.689 174.600 0.114 0.000 1.032 155 S CA 1.295 59.642 58.200 0.244 0.000 0.973 155 S CB -0.940 62.448 63.200 0.313 0.000 0.849 155 S HN 0.497 nan 8.310 nan 0.000 0.465 156 T N 0.320 114.869 114.554 -0.009 0.000 3.035 156 T HA 0.124 4.474 4.350 -0.001 0.000 0.268 156 T C 1.662 176.236 174.700 -0.210 0.000 1.109 156 T CA 0.679 62.687 62.100 -0.153 0.000 1.119 156 T CB -0.562 68.183 68.868 -0.204 0.000 0.900 156 T HN 0.180 nan 8.240 nan 0.000 0.503 157 L N 1.838 122.978 121.223 -0.138 0.000 1.989 157 L HA 0.050 4.390 4.340 -0.001 0.000 0.211 157 L C 2.726 179.545 176.870 -0.085 0.000 1.071 157 L CA 1.675 56.429 54.840 -0.145 0.000 0.749 157 L CB -1.070 40.959 42.059 -0.051 0.000 0.890 157 L HN 0.199 nan 8.230 nan 0.000 0.431 158 R N -0.384 120.112 120.500 -0.007 0.000 2.113 158 R HA -0.216 4.123 4.340 -0.001 0.000 0.244 158 R C 1.892 178.297 176.300 0.176 0.000 1.142 158 R CA 2.244 58.422 56.100 0.131 0.000 0.953 158 R CB -0.475 29.913 30.300 0.147 0.000 0.860 158 R HN 0.509 nan 8.270 nan 0.000 0.438 159 D N -0.381 120.073 120.400 0.090 0.000 2.084 159 D HA -0.082 4.557 4.640 -0.001 0.000 0.196 159 D C 2.023 178.368 176.300 0.075 0.000 0.985 159 D CA 1.379 55.456 54.000 0.128 0.000 0.826 159 D CB -0.435 40.275 40.800 -0.151 0.000 0.978 159 D HN 0.140 nan 8.370 nan 0.000 0.456 160 S N 0.777 116.380 115.700 -0.161 0.000 2.359 160 S HA -0.186 4.284 4.470 -0.001 0.000 0.224 160 S C 2.137 176.668 174.600 -0.117 0.000 1.035 160 S CA 1.339 59.371 58.200 -0.280 0.000 1.018 160 S CB -0.345 62.313 63.200 -0.903 0.000 0.876 160 S HN 0.387 nan 8.310 nan 0.000 0.448 161 A N 0.844 123.633 122.820 -0.052 0.000 1.908 161 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 161 A C 2.361 180.080 177.584 0.224 0.000 1.181 161 A CA 2.307 54.375 52.037 0.053 0.000 0.627 161 A CB -1.366 17.583 19.000 -0.085 0.000 0.818 161 A HN 0.555 nan 8.150 nan 0.000 0.445 162 T N -1.629 113.087 114.554 0.271 0.000 2.857 162 T HA -0.072 4.278 4.350 -0.001 0.000 0.266 162 T C 1.724 176.509 174.700 0.140 0.000 1.048 162 T CA 1.677 63.832 62.100 0.092 0.000 1.139 162 T CB -0.434 68.274 68.868 -0.267 0.000 0.874 162 T HN 0.077 nan 8.240 nan 0.000 0.455 163 V N 0.404 120.491 119.914 0.289 0.000 2.343 163 V HA -0.018 4.102 4.120 -0.001 0.000 0.247 163 V C 2.271 178.509 176.094 0.240 0.000 1.051 163 V CA 1.830 64.318 62.300 0.313 0.000 1.036 163 V CB -0.807 31.210 31.823 0.323 0.000 0.654 163 V HN 0.561 nan 8.190 nan 0.000 0.451 164 F N 0.031 119.881 119.950 -0.167 0.000 2.234 164 F HA -0.095 4.432 4.527 -0.001 0.000 0.299 164 F C 2.385 177.885 175.800 -0.502 0.000 1.087 164 F CA 0.713 58.385 58.000 -0.546 0.000 1.340 164 F CB -0.291 37.995 39.000 -1.189 0.000 1.031 164 F HN 0.140 nan 8.300 nan 0.000 0.500 165 A N 0.712 123.559 122.820 0.045 0.000 1.841 165 A HA -0.133 4.186 4.320 -0.001 0.000 0.214 165 A C 2.114 179.776 177.584 0.131 0.000 1.195 165 A CA 1.209 53.359 52.037 0.188 0.000 0.611 165 A CB -1.093 18.099 19.000 0.320 0.000 0.835 165 A HN 0.318 nan 8.150 nan 0.000 0.443 166 L N -0.120 121.224 121.223 0.202 0.000 2.021 166 L HA -0.275 4.065 4.340 -0.001 0.000 0.215 166 L C 2.966 179.946 176.870 0.183 0.000 1.074 166 L CA 1.871 56.865 54.840 0.257 0.000 0.760 166 L CB -0.625 41.658 42.059 0.373 0.000 0.889 166 L HN 0.563 nan 8.230 nan 0.000 0.433 167 S N -1.128 114.612 115.700 0.066 0.000 2.359 167 S HA -0.128 4.341 4.470 -0.001 0.000 0.224 167 S C 1.251 175.793 174.600 -0.095 0.000 1.035 167 S CA 1.510 59.676 58.200 -0.057 0.000 1.018 167 S CB -0.320 62.748 63.200 -0.219 0.000 0.876 167 S HN 0.446 nan 8.310 nan 0.000 0.448 171 S N -0.824 114.871 115.700 -0.009 0.000 2.648 171 S HA 0.734 5.203 4.470 -0.001 0.000 0.305 171 S C 0.877 175.479 174.600 0.003 0.000 1.094 171 S CA 0.324 58.508 58.200 -0.026 0.000 0.983 171 S CB 1.847 65.012 63.200 -0.058 0.000 1.101 171 S HN 0.135 nan 8.310 nan 0.000 0.514 172 S N -0.081 115.612 115.700 -0.012 0.000 2.514 172 S HA 0.363 4.833 4.470 -0.001 0.000 0.223 172 S C -0.037 174.553 174.600 -0.016 0.000 1.046 172 S CA -0.162 58.036 58.200 -0.003 0.000 0.914 172 S CB -0.563 62.626 63.200 -0.019 0.000 0.807 172 S HN 0.583 nan 8.310 nan 0.000 0.497 173 I N 2.097 122.638 120.570 -0.048 0.000 2.439 173 I HA 0.453 4.623 4.170 -0.001 0.000 0.285 173 I C -0.741 175.323 176.117 -0.088 0.000 1.021 173 I CA -0.383 60.869 61.300 -0.080 0.000 1.091 173 I CB 2.082 40.007 38.000 -0.124 0.000 1.242 173 I HN -0.005 nan 8.210 nan 0.000 0.439 174 Q N 5.659 125.402 119.800 -0.095 0.000 2.431 174 Q HA 0.440 4.780 4.340 -0.001 0.000 0.249 174 Q C -1.137 174.779 176.000 -0.140 0.000 1.025 174 Q CA -0.396 55.333 55.803 -0.123 0.000 0.835 174 Q CB 1.518 30.189 28.738 -0.112 0.000 1.207 174 Q HN 0.537 nan 8.270 nan 0.000 0.490 175 V N 6.834 126.683 119.914 -0.108 0.000 2.339 175 V HA 0.290 4.409 4.120 -0.001 0.000 0.261 175 V C -1.177 174.925 176.094 0.013 0.000 1.058 175 V CA -0.422 61.839 62.300 -0.064 0.000 0.897 175 V CB 0.037 31.818 31.823 -0.069 0.000 1.052 175 V HN 0.867 nan 8.190 nan 0.000 0.480 176 Y N 6.241 126.459 120.300 -0.137 0.000 2.584 176 Y HA 0.286 4.835 4.550 -0.000 0.000 0.351 176 Y C 0.788 176.703 175.900 0.026 0.000 1.030 176 Y CA -0.228 57.833 58.100 -0.065 0.000 1.332 176 Y CB 0.470 38.836 38.460 -0.156 0.000 1.148 176 Y HN 0.850 nan 8.280 nan 0.000 0.528 177 N N 6.893 125.587 118.700 -0.011 0.000 2.521 177 N HA 0.266 5.006 4.740 -0.001 0.000 0.236 177 N C -1.463 173.977 175.510 -0.116 0.000 1.067 177 N CA -0.223 52.803 53.050 -0.039 0.000 0.939 177 N CB 0.346 38.830 38.487 -0.005 0.000 1.201 177 N HN 0.593 nan 8.380 nan 0.000 0.511 178 L N 1.159 122.312 121.223 -0.117 0.000 2.358 178 L HA 0.452 4.792 4.340 -0.001 0.000 0.268 178 L C 1.147 178.006 176.870 -0.018 0.000 1.032 178 L CA -0.671 54.101 54.840 -0.113 0.000 0.805 178 L CB 1.529 43.520 42.059 -0.113 0.000 1.253 178 L HN 0.427 nan 8.230 nan 0.000 0.452 179 S N -0.286 115.412 115.700 -0.003 0.000 2.338 179 S HA -0.006 4.464 4.470 -0.001 0.000 0.197 179 S C 1.263 175.897 174.600 0.056 0.000 0.990 179 S CA 0.646 58.858 58.200 0.020 0.000 0.920 179 S CB 0.152 63.359 63.200 0.011 0.000 0.903 179 S HN 0.726 nan 8.310 nan 0.000 0.542 180 Q N -0.049 119.794 119.800 0.072 0.000 2.392 180 Q HA 0.374 4.713 4.340 -0.001 0.000 0.219 180 Q C 0.340 176.465 176.000 0.207 0.000 0.895 180 Q CA 0.034 55.902 55.803 0.108 0.000 0.929 180 Q CB 0.549 29.330 28.738 0.071 0.000 1.077 180 Q HN 0.345 nan 8.270 nan 0.000 0.532 181 N N -1.208 117.605 118.700 0.189 0.000 3.387 181 N HA 0.169 4.908 4.740 -0.001 0.000 0.294 181 N C -1.796 173.836 175.510 0.204 0.000 1.519 181 N CA -0.330 52.881 53.050 0.269 0.000 0.875 181 N CB 1.610 40.292 38.487 0.326 0.000 1.657 181 N HN -0.239 nan 8.380 nan 0.000 0.527 182 V N 2.896 122.971 119.914 0.269 0.000 2.277 182 V HA 0.308 4.428 4.120 -0.001 0.000 0.269 182 V C 0.174 176.318 176.094 0.082 0.000 1.036 182 V CA -0.590 61.792 62.300 0.136 0.000 0.821 182 V CB 0.674 32.521 31.823 0.040 0.000 1.052 182 V HN 0.414 nan 8.190 nan 0.000 0.462 183 Q N 2.476 122.308 119.800 0.053 0.000 2.317 183 Q HA 0.307 4.646 4.340 -0.001 0.000 0.229 183 Q C 0.677 176.666 176.000 -0.020 0.000 0.984 183 Q CA -0.656 55.160 55.803 0.021 0.000 0.911 183 Q CB 1.487 30.230 28.738 0.009 0.000 1.217 183 Q HN 0.435 nan 8.270 nan 0.000 0.501 184 E N 1.789 121.971 120.200 -0.031 0.000 2.097 184 E HA -0.220 4.129 4.350 -0.001 0.000 0.196 184 E C 1.411 177.943 176.600 -0.112 0.000 1.000 184 E CA 1.849 58.217 56.400 -0.053 0.000 0.804 184 E CB -0.134 29.541 29.700 -0.041 0.000 0.740 184 E HN 0.709 nan 8.360 nan 0.000 0.454 185 D N 0.143 120.439 120.400 -0.173 0.000 2.224 185 D HA -0.145 4.495 4.640 -0.001 0.000 0.205 185 D C 1.201 177.156 176.300 -0.574 0.000 0.965 185 D CA 0.696 54.445 54.000 -0.418 0.000 0.852 185 D CB -0.386 40.189 40.800 -0.376 0.000 0.947 185 D HN 0.028 nan 8.370 nan 0.000 0.494 186 D N 0.492 120.764 120.400 -0.214 0.000 2.117 186 D HA -0.058 4.582 4.640 -0.001 0.000 0.197 186 D C 2.355 178.754 176.300 0.165 0.000 0.987 186 D CA 0.625 54.624 54.000 -0.001 0.000 0.829 186 D CB -0.042 40.789 40.800 0.051 0.000 0.961 186 D HN 0.294 nan 8.370 nan 0.000 0.460 187 L N 0.684 121.956 121.223 0.081 0.000 2.023 187 L HA -0.145 4.195 4.340 -0.001 0.000 0.205 187 L C 2.656 179.541 176.870 0.026 0.000 1.073 187 L CA 0.822 55.723 54.840 0.102 0.000 0.745 187 L CB -0.489 41.602 42.059 0.052 0.000 0.900 187 L HN -0.047 nan 8.230 nan 0.000 0.435 188 Q N 0.024 119.794 119.800 -0.051 0.000 2.082 188 Q HA -0.295 4.045 4.340 -0.001 0.000 0.211 188 Q C 2.116 178.121 176.000 0.009 0.000 1.002 188 Q CA 2.339 58.110 55.803 -0.053 0.000 0.868 188 Q CB -0.662 28.009 28.738 -0.111 0.000 0.931 188 Q HN 0.687 nan 8.270 nan 0.000 0.414 189 H N -0.100 118.977 119.070 0.011 0.000 2.387 189 H HA -0.146 4.410 4.556 -0.001 0.000 0.299 189 H C 2.158 177.446 175.328 -0.067 0.000 1.099 189 H CA 0.869 56.931 56.048 0.023 0.000 1.315 189 H CB 0.022 29.795 29.762 0.018 0.000 1.380 189 H HN 0.107 nan 8.280 nan 0.000 0.513 190 L N 1.283 122.477 121.223 -0.049 0.000 2.027 190 L HA -0.192 4.148 4.340 -0.001 0.000 0.206 190 L C 2.107 178.597 176.870 -0.633 0.000 1.074 190 L CA 1.558 56.034 54.840 -0.607 0.000 0.745 190 L CB -0.516 41.329 42.059 -0.356 0.000 0.898 190 L HN 0.236 nan 8.230 nan 0.000 0.433 191 Q N -0.703 118.986 119.800 -0.186 0.000 2.096 191 Q HA -0.248 4.091 4.340 -0.001 0.000 0.204 191 Q C 2.245 178.227 176.000 -0.031 0.000 0.982 191 Q CA 1.905 57.730 55.803 0.037 0.000 0.850 191 Q CB -0.583 28.269 28.738 0.190 0.000 0.901 191 Q HN 0.523 nan 8.270 nan 0.000 0.422 192 L N 0.870 122.023 121.223 -0.116 0.000 2.093 192 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 192 L C 2.039 178.724 176.870 -0.309 0.000 1.085 192 L CA 1.566 56.296 54.840 -0.184 0.000 0.755 192 L CB -0.413 41.546 42.059 -0.167 0.000 0.904 192 L HN 0.313 nan 8.230 nan 0.000 0.435 193 F N -1.827 118.015 119.950 -0.180 0.000 2.569 193 F HA 0.099 4.626 4.527 -0.001 0.000 0.295 193 F C 2.157 177.972 175.800 0.025 0.000 1.115 193 F CA 0.657 58.575 58.000 -0.136 0.000 1.450 193 F CB -1.464 37.521 39.000 -0.025 0.000 1.107 193 F HN 0.094 nan 8.300 nan 0.000 0.563 194 T N -2.224 112.222 114.554 -0.181 0.000 2.857 194 T HA -0.111 4.238 4.350 -0.001 0.000 0.266 194 T C 1.626 176.494 174.700 0.278 0.000 1.048 194 T CA 1.296 63.436 62.100 0.068 0.000 1.139 194 T CB -0.487 68.340 68.868 -0.070 0.000 0.874 194 T HN 0.293 nan 8.240 nan 0.000 0.455 195 E N 0.530 120.863 120.200 0.222 0.000 2.058 195 E HA -0.120 4.230 4.350 -0.001 0.000 0.194 195 E C 1.882 178.715 176.600 0.389 0.000 0.997 195 E CA 1.250 57.815 56.400 0.274 0.000 0.801 195 E CB -0.636 29.183 29.700 0.197 0.000 0.746 195 E HN 0.590 nan 8.360 nan 0.000 0.450 196 Y N -0.059 120.356 120.300 0.191 0.000 2.165 196 Y HA -0.061 4.489 4.550 -0.001 0.000 0.286 196 Y C 2.361 178.441 175.900 0.300 0.000 1.155 196 Y CA 1.215 59.424 58.100 0.183 0.000 1.164 196 Y CB -1.238 37.273 38.460 0.085 0.000 0.978 196 Y HN 0.192 nan 8.280 nan 0.000 0.513 197 G N -0.279 108.829 108.800 0.514 0.000 2.421 197 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.216 197 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.216 197 G C 1.901 177.000 174.900 0.331 0.000 1.171 197 G CA 0.766 46.166 45.100 0.500 0.000 0.775 197 G HN 0.286 nan 8.290 nan 0.000 0.543 198 R N -0.079 120.582 120.500 0.268 0.000 2.117 198 R HA -0.045 4.294 4.340 -0.001 0.000 0.243 198 R C 2.649 179.028 176.300 0.132 0.000 1.143 198 R CA 1.147 57.317 56.100 0.117 0.000 0.968 198 R CB -0.566 29.795 30.300 0.101 0.000 0.863 198 R HN 0.361 nan 8.270 nan 0.000 0.444 199 L N 0.619 121.958 121.223 0.193 0.000 1.971 199 L HA -0.169 4.171 4.340 -0.001 0.000 0.215 199 L C 1.718 178.664 176.870 0.127 0.000 1.072 199 L CA 1.171 56.108 54.840 0.162 0.000 0.758 199 L CB -0.902 41.271 42.059 0.191 0.000 0.889 199 L HN 0.206 nan 8.230 nan 0.000 0.433 203 E N 1.077 121.293 120.200 0.028 0.000 2.366 203 E HA 0.564 4.913 4.350 -0.001 0.000 0.266 203 E C -0.372 176.260 176.600 0.053 0.000 1.051 203 E CA 0.065 56.481 56.400 0.027 0.000 0.884 203 E CB 0.717 30.437 29.700 0.033 0.000 1.006 203 E HN 0.605 nan 8.360 nan 0.000 0.417 204 T N 0.039 114.632 114.554 0.065 0.000 2.812 204 T HA 0.278 4.628 4.350 -0.001 0.000 0.294 204 T C 0.506 175.353 174.700 0.246 0.000 1.159 204 T CA -0.729 61.453 62.100 0.135 0.000 1.008 204 T CB 0.199 69.107 68.868 0.067 0.000 1.289 204 T HN 0.467 nan 8.240 nan 0.000 0.514 205 F N 0.188 120.124 119.950 -0.024 0.000 2.451 205 F HA 0.229 4.756 4.527 -0.001 0.000 0.299 205 F C 1.067 176.850 175.800 -0.029 0.000 1.101 205 F CA -0.071 57.916 58.000 -0.021 0.000 1.436 205 F CB 0.038 39.030 39.000 -0.014 0.000 1.074 205 F HN 0.141 nan 8.300 nan 0.000 0.553 206 L N 0.417 121.725 121.223 0.142 0.000 2.421 206 L HA 0.225 4.565 4.340 -0.001 0.000 0.263 206 L C 0.226 177.080 176.870 -0.026 0.000 1.122 206 L CA -0.805 54.062 54.840 0.044 0.000 0.804 206 L CB 0.820 42.890 42.059 0.018 0.000 1.150 206 L HN -0.142 nan 8.230 nan 0.000 0.457 207 K N 2.290 122.657 120.400 -0.056 0.000 2.326 207 K HA 0.133 4.453 4.320 -0.001 0.000 0.275 207 K C -1.467 174.991 176.600 -0.237 0.000 1.018 207 K CA -1.353 54.856 56.287 -0.130 0.000 0.962 207 K CB 0.784 33.231 32.500 -0.089 0.000 0.953 207 K HN 0.380 nan 8.250 nan 0.000 0.475 208 P HA -0.119 nan 4.420 nan 0.000 0.218 208 P C -0.311 176.473 177.300 -0.860 0.000 1.149 208 P CA 1.373 64.020 63.100 -0.754 0.000 0.817 208 P CB 0.234 31.205 31.700 -1.215 0.000 0.785 209 F N -1.663 118.122 119.950 -0.276 0.000 2.611 209 F HA 0.421 4.947 4.527 -0.001 0.000 0.324 209 F C 1.778 177.504 175.800 -0.124 0.000 1.061 209 F CA -0.904 56.933 58.000 -0.272 0.000 0.954 209 F CB 0.693 39.337 39.000 -0.593 0.000 1.301 209 F HN -0.336 nan 8.300 nan 0.000 0.482 210 Q N 0.015 119.942 119.800 0.213 0.000 1.957 210 Q HA 0.311 4.651 4.340 -0.001 0.000 0.251 210 Q C -0.300 175.856 176.000 0.261 0.000 0.973 210 Q CA 0.108 56.010 55.803 0.165 0.000 0.862 210 Q CB -0.021 28.769 28.738 0.087 0.000 0.962 210 Q HN 0.584 nan 8.270 nan 0.000 0.473 211 S N 0.435 116.243 115.700 0.180 0.000 2.565 211 S HA 0.580 5.050 4.470 -0.001 0.000 0.290 211 S C -1.140 173.440 174.600 -0.032 0.000 1.150 211 S CA -0.608 57.629 58.200 0.063 0.000 1.058 211 S CB 1.404 64.573 63.200 -0.050 0.000 1.032 211 S HN 0.258 nan 8.310 nan 0.000 0.510 212 L N 2.964 124.029 121.223 -0.264 0.000 2.476 212 L HA 0.651 4.991 4.340 -0.001 0.000 0.269 212 L C -2.047 174.590 176.870 -0.388 0.000 0.965 212 L CA -0.336 54.169 54.840 -0.559 0.000 0.845 212 L CB 1.126 42.361 42.059 -1.374 0.000 1.259 212 L HN 0.533 nan 8.230 nan 0.000 0.403 213 I N 5.532 125.938 120.570 -0.274 0.000 2.355 213 I HA 0.361 4.531 4.170 -0.001 0.000 0.288 213 I C -0.713 175.368 176.117 -0.059 0.000 0.999 213 I CA -0.017 61.236 61.300 -0.079 0.000 1.163 213 I CB 1.203 39.225 38.000 0.036 0.000 1.316 213 I HN 0.370 nan 8.210 nan 0.000 0.454 214 F N 6.914 126.909 119.950 0.075 0.000 2.468 214 F HA 0.229 4.756 4.527 -0.001 0.000 0.356 214 F C 0.188 176.048 175.800 0.101 0.000 1.167 214 F CA -0.231 57.836 58.000 0.112 0.000 1.135 214 F CB 0.381 39.439 39.000 0.097 0.000 1.197 214 F HN 0.272 nan 8.300 nan 0.000 0.569 215 L N 5.962 127.317 121.223 0.221 0.000 2.259 215 L HA 0.439 4.779 4.340 -0.001 0.000 0.288 215 L C -0.676 176.263 176.870 0.115 0.000 1.051 215 L CA -0.336 54.602 54.840 0.163 0.000 0.824 215 L CB 0.602 42.720 42.059 0.097 0.000 1.206 215 L HN 0.227 nan 8.230 nan 0.000 0.429 216 V N 6.908 126.874 119.914 0.087 0.000 2.368 216 V HA 0.358 4.477 4.120 -0.001 0.000 0.266 216 V C 1.291 177.435 176.094 0.082 0.000 1.045 216 V CA -0.616 61.711 62.300 0.045 0.000 0.899 216 V CB 0.659 32.432 31.823 -0.084 0.000 1.006 216 V HN 0.712 nan 8.190 nan 0.000 0.470 217 R N 1.988 122.535 120.500 0.078 0.000 2.119 217 R HA 0.039 4.378 4.340 -0.001 0.000 0.222 217 R C 0.112 176.463 176.300 0.084 0.000 1.088 217 R CA 0.731 56.880 56.100 0.080 0.000 0.984 217 R CB 0.111 30.437 30.300 0.043 0.000 0.884 217 R HN 0.627 nan 8.270 nan 0.000 0.447 218 D N -0.784 119.671 120.400 0.091 0.000 2.945 218 D HA 0.018 4.658 4.640 -0.001 0.000 0.366 218 D C -0.771 175.589 176.300 0.100 0.000 1.352 218 D CA -0.262 53.783 54.000 0.075 0.000 0.810 218 D CB -0.098 40.723 40.800 0.035 0.000 1.170 218 D HN 0.120 nan 8.370 nan 0.000 0.461 219 W N 0.976 122.253 121.300 -0.038 0.000 2.264 219 W HA 0.054 4.714 4.660 -0.000 0.000 0.331 219 W C 0.026 176.497 176.519 -0.081 0.000 1.364 219 W CA 0.531 57.824 57.345 -0.086 0.000 1.253 219 W CB 0.881 30.322 29.460 -0.032 0.000 1.215 219 W HN -0.076 nan 8.180 nan 0.000 0.561 220 S N 4.936 119.929 115.700 -1.179 0.000 2.900 220 S HA 0.155 4.625 4.470 -0.001 0.000 0.253 220 S C -0.647 173.070 174.600 -1.471 0.000 1.029 220 S CA -0.340 57.235 58.200 -1.042 0.000 1.096 220 S CB -0.132 62.527 63.200 -0.902 0.000 1.067 220 S HN 0.376 nan 8.310 nan 0.000 0.610 221 F N 2.087 121.206 119.950 -1.385 0.000 2.530 221 F HA 0.385 4.912 4.527 -0.001 0.000 0.318 221 F C -1.842 173.447 175.800 -0.852 0.000 1.356 221 F CA -2.455 54.740 58.000 -1.343 0.000 1.135 221 F CB 0.576 38.835 39.000 -1.236 0.000 1.315 221 F HN -0.014 nan 8.300 nan 0.000 0.549 222 P HA -0.210 nan 4.420 nan 0.000 0.222 222 P C 1.141 178.318 177.300 -0.204 0.000 1.147 222 P CA 1.486 64.362 63.100 -0.374 0.000 0.790 222 P CB -0.228 31.060 31.700 -0.687 0.000 0.780 223 Y N -0.412 119.862 120.300 -0.044 0.000 2.571 223 Y HA 0.151 4.701 4.550 -0.001 0.000 0.294 223 Y C 2.299 178.159 175.900 -0.066 0.000 1.141 223 Y CA 0.376 58.446 58.100 -0.050 0.000 1.308 223 Y CB -1.123 37.314 38.460 -0.039 0.000 1.002 223 Y HN 0.025 nan 8.280 nan 0.000 0.551 224 E N 0.044 120.105 120.200 -0.232 0.000 2.134 224 E HA 0.218 4.568 4.350 -0.001 0.000 0.194 224 E C -0.660 175.649 176.600 -0.484 0.000 0.937 224 E CA 0.175 56.407 56.400 -0.281 0.000 0.874 224 E CB 0.222 29.792 29.700 -0.216 0.000 0.853 224 E HN 0.194 nan 8.360 nan 0.000 0.471 225 F N 0.565 120.604 119.950 0.148 0.000 2.551 225 F HA 0.443 4.970 4.527 -0.001 0.000 0.316 225 F C -0.111 175.651 175.800 -0.063 0.000 1.089 225 F CA -1.053 56.966 58.000 0.032 0.000 0.915 225 F CB 2.172 41.154 39.000 -0.030 0.000 1.186 225 F HN -0.189 nan 8.300 nan 0.000 0.456 226 S N 0.622 116.333 115.700 0.017 0.000 2.585 226 S HA 0.244 4.713 4.470 -0.001 0.000 0.273 226 S C -0.939 173.520 174.600 -0.235 0.000 1.339 226 S CA -0.519 57.590 58.200 -0.152 0.000 1.028 226 S CB 0.169 63.300 63.200 -0.114 0.000 0.906 226 S HN 0.279 nan 8.310 nan 0.000 0.528 227 Y N 1.803 122.033 120.300 -0.116 0.000 2.620 227 Y HA 0.416 4.966 4.550 -0.001 0.000 0.330 227 Y C 1.331 176.927 175.900 -0.507 0.000 1.186 227 Y CA 1.040 58.986 58.100 -0.256 0.000 1.467 227 Y CB -0.633 37.754 38.460 -0.122 0.000 1.262 227 Y HN 1.010 nan 8.280 nan 0.000 0.550 228 G N 0.697 108.993 108.800 -0.840 0.000 2.362 228 G HA2 0.200 4.160 3.960 -0.001 0.000 0.517 228 G HA3 0.200 4.160 3.960 -0.001 0.000 0.517 228 G C 0.408 174.481 174.900 -1.379 0.000 1.256 228 G CA -0.163 43.953 45.100 -1.641 0.000 1.027 228 G HN 0.861 nan 8.290 nan 0.000 0.491 229 A N -0.714 121.469 122.820 -1.061 0.000 1.898 229 A HA 0.377 4.697 4.320 -0.001 0.000 0.214 229 A C 1.180 178.585 177.584 -0.299 0.000 1.183 229 A CA 2.201 53.888 52.037 -0.584 0.000 0.622 229 A CB -0.449 18.144 19.000 -0.679 0.000 0.824 229 A HN 1.127 nan 8.150 nan 0.000 0.444 230 D N -1.606 118.636 120.400 -0.264 0.000 2.343 230 D HA 0.418 5.058 4.640 -0.001 0.000 0.255 230 D C 1.039 177.228 176.300 -0.185 0.000 1.187 230 D CA 1.436 55.346 54.000 -0.150 0.000 0.875 230 D CB 0.544 41.281 40.800 -0.105 0.000 1.136 230 D HN 0.490 nan 8.370 nan 0.000 0.469 231 G N 2.795 111.526 108.800 -0.116 0.000 2.604 231 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.205 231 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.205 231 G C 1.271 176.040 174.900 -0.218 0.000 1.186 231 G CA 0.361 45.405 45.100 -0.092 0.000 0.753 231 G HN 0.798 nan 8.290 nan 0.000 0.526 232 G N 1.275 109.881 108.800 -0.322 0.000 2.433 232 G HA2 0.214 4.174 3.960 -0.001 0.000 0.216 232 G HA3 0.214 4.174 3.960 -0.001 0.000 0.216 232 G C 2.139 176.935 174.900 -0.173 0.000 1.186 232 G CA 3.333 48.252 45.100 -0.300 0.000 0.779 232 G HN 1.711 nan 8.290 nan 0.000 0.543 233 A N 1.322 124.074 122.820 -0.114 0.000 1.884 233 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 233 A C 2.333 179.843 177.584 -0.124 0.000 1.197 233 A CA 2.384 54.385 52.037 -0.059 0.000 0.637 233 A CB -0.497 18.498 19.000 -0.008 0.000 0.827 233 A HN 0.431 nan 8.150 nan 0.000 0.450 234 K N -1.447 118.877 120.400 -0.127 0.000 2.032 234 K HA -0.167 4.152 4.320 -0.001 0.000 0.209 234 K C 1.926 178.224 176.600 -0.503 0.000 1.048 234 K CA 1.663 57.874 56.287 -0.126 0.000 0.927 234 K CB -0.564 32.020 32.500 0.141 0.000 0.712 234 K HN 0.557 nan 8.250 nan 0.000 0.441 235 F N 2.364 121.623 119.950 -1.152 0.000 2.126 235 F HA -0.195 4.331 4.527 -0.000 0.000 0.299 235 F C 2.045 177.407 175.800 -0.731 0.000 1.096 235 F CA 0.990 58.042 58.000 -1.581 0.000 1.255 235 F CB -0.285 37.836 39.000 -1.466 0.000 0.997 235 F HN -0.093 nan 8.300 nan 0.000 0.479 236 L N 0.998 121.804 121.223 -0.695 0.000 2.141 236 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 236 L C 2.209 178.787 176.870 -0.486 0.000 1.094 236 L CA 1.704 56.150 54.840 -0.657 0.000 0.763 236 L CB -0.934 40.930 42.059 -0.324 0.000 0.908 236 L HN 0.239 nan 8.230 nan 0.000 0.437 237 E N -0.260 119.739 120.200 -0.335 0.000 2.033 237 E HA -0.287 4.062 4.350 -0.001 0.000 0.199 237 E C 2.130 178.583 176.600 -0.244 0.000 1.011 237 E CA 1.796 58.068 56.400 -0.212 0.000 0.815 237 E CB -0.210 29.414 29.700 -0.126 0.000 0.755 237 E HN 0.503 nan 8.360 nan 0.000 0.451 238 K N 0.384 120.608 120.400 -0.293 0.000 2.063 238 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 238 K C 2.281 178.708 176.600 -0.289 0.000 1.048 238 K CA 0.740 56.901 56.287 -0.210 0.000 0.928 238 K CB -0.120 32.338 32.500 -0.070 0.000 0.713 238 K HN 0.005 nan 8.250 nan 0.000 0.442 239 R N 0.991 121.172 120.500 -0.532 0.000 2.075 239 R HA -0.010 4.329 4.340 -0.001 0.000 0.232 239 R C 2.323 178.443 176.300 -0.301 0.000 1.126 239 R CA 0.984 56.796 56.100 -0.480 0.000 0.963 239 R CB -0.368 29.466 30.300 -0.778 0.000 0.858 239 R HN 0.211 nan 8.270 nan 0.000 0.435 240 L N 0.424 121.471 121.223 -0.293 0.000 2.217 240 L HA -0.114 4.225 4.340 -0.001 0.000 0.211 240 L C 2.232 179.044 176.870 -0.097 0.000 1.107 240 L CA 0.880 55.621 54.840 -0.165 0.000 0.783 240 L CB -0.265 41.724 42.059 -0.116 0.000 0.919 240 L HN -0.076 nan 8.230 nan 0.000 0.442 241 K N 0.031 120.367 120.400 -0.106 0.000 2.155 241 K HA 0.046 4.366 4.320 -0.001 0.000 0.203 241 K C 0.598 177.166 176.600 -0.055 0.000 1.052 241 K CA 0.266 56.513 56.287 -0.066 0.000 0.948 241 K CB -0.386 32.077 32.500 -0.062 0.000 0.728 241 K HN -0.041 nan 8.250 nan 0.000 0.448 242 V N 1.962 121.834 119.914 -0.070 0.000 2.963 242 V HA -0.040 4.080 4.120 -0.001 0.000 0.306 242 V C 0.263 176.330 176.094 -0.045 0.000 1.077 242 V CA 0.454 62.722 62.300 -0.052 0.000 1.124 242 V CB 0.793 32.582 31.823 -0.057 0.000 0.987 242 V HN 0.642 nan 8.190 nan 0.000 0.487 243 S N 2.166 117.848 115.700 -0.029 0.000 3.697 243 S HA -0.097 4.373 4.470 -0.001 0.000 0.388 243 S C 0.824 175.417 174.600 -0.012 0.000 0.941 243 S CA 0.808 58.996 58.200 -0.020 0.000 1.247 243 S CB -1.929 61.258 63.200 -0.022 0.000 0.904 243 S HN 2.759 nan 8.310 nan 0.000 0.518 244 G N 0.036 108.831 108.800 -0.010 0.000 2.184 244 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.206 244 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.206 244 G C -0.322 174.572 174.900 -0.009 0.000 0.995 244 G CA 0.116 45.208 45.100 -0.013 0.000 0.651 244 G HN 1.717 nan 8.290 nan 0.000 0.511 245 N N 0.251 118.947 118.700 -0.006 0.000 2.362 245 N HA 0.674 5.414 4.740 -0.001 0.000 0.299 245 N C -0.305 175.204 175.510 -0.003 0.000 1.170 245 N CA -0.250 52.799 53.050 -0.003 0.000 0.825 245 N CB 1.579 40.066 38.487 0.000 0.000 1.299 245 N HN 0.757 nan 8.380 nan 0.000 0.502 246 Q N -2.468 117.331 119.800 -0.001 0.000 2.605 246 Q HA 0.444 4.784 4.340 -0.001 0.000 0.296 246 Q C 0.339 176.336 176.000 -0.005 0.000 1.056 246 Q CA -0.842 54.959 55.803 -0.003 0.000 0.778 246 Q CB 0.476 29.211 28.738 -0.005 0.000 1.497 246 Q HN 0.714 nan 8.270 nan 0.000 0.443 247 H N 0.072 119.137 119.070 -0.009 0.000 2.355 247 H HA 0.163 4.719 4.556 -0.001 0.000 0.303 247 H C 0.867 176.194 175.328 -0.001 0.000 1.061 247 H CA 1.689 57.734 56.048 -0.005 0.000 1.368 247 H CB 0.100 29.859 29.762 -0.004 0.000 1.412 247 H HN 0.778 nan 8.280 nan 0.000 0.523 248 E N -1.618 118.581 120.200 -0.001 0.000 2.879 248 E HA 0.091 4.440 4.350 -0.001 0.000 0.206 248 E C -0.061 176.539 176.600 0.001 0.000 0.969 248 E CA -0.225 56.176 56.400 0.002 0.000 1.496 248 E CB 1.051 30.755 29.700 0.007 0.000 1.454 248 E HN 0.458 nan 8.360 nan 0.000 0.750 249 E N 1.372 121.571 120.200 -0.002 0.000 2.391 249 E HA 0.044 4.394 4.350 -0.001 0.000 0.255 249 E C 0.266 176.862 176.600 -0.006 0.000 1.187 249 E CA -0.143 56.255 56.400 -0.004 0.000 0.941 249 E CB 0.724 30.419 29.700 -0.008 0.000 1.010 249 E HN 0.014 nan 8.360 nan 0.000 0.458 250 L N 2.481 123.701 121.223 -0.004 0.000 2.930 250 L HA -0.035 4.305 4.340 -0.001 0.000 0.250 250 L C 0.320 177.188 176.870 -0.004 0.000 1.320 250 L CA 0.880 55.718 54.840 -0.002 0.000 1.163 250 L CB -1.374 40.685 42.059 0.000 0.000 1.542 250 L HN 0.415 nan 8.230 nan 0.000 0.428 251 Q N -0.127 119.664 119.800 -0.015 0.000 2.901 251 Q HA 0.212 4.551 4.340 -0.001 0.000 0.265 251 Q C -0.053 175.943 176.000 -0.007 0.000 1.263 251 Q CA -0.515 55.271 55.803 -0.028 0.000 1.088 251 Q CB -0.301 28.385 28.738 -0.087 0.000 1.339 251 Q HN 0.486 nan 8.270 nan 0.000 0.546 252 N N -0.666 118.047 118.700 0.023 0.000 2.530 252 N HA 0.051 4.791 4.740 -0.001 0.000 0.273 252 N C 0.646 176.204 175.510 0.080 0.000 1.173 252 N CA -0.566 52.506 53.050 0.036 0.000 0.967 252 N CB 1.250 39.753 38.487 0.026 0.000 1.109 252 N HN 0.078 nan 8.380 nan 0.000 0.453 253 V N 1.606 121.565 119.914 0.075 0.000 2.250 253 V HA -0.313 3.807 4.120 -0.001 0.000 0.250 253 V C 2.662 178.840 176.094 0.139 0.000 1.060 253 V CA 2.068 64.436 62.300 0.114 0.000 1.030 253 V CB -0.912 30.950 31.823 0.065 0.000 0.643 253 V HN 0.805 nan 8.190 nan 0.000 0.445 254 R N 0.031 120.598 120.500 0.112 0.000 2.094 254 R HA -0.233 4.106 4.340 -0.001 0.000 0.239 254 R C 2.511 178.959 176.300 0.246 0.000 1.137 254 R CA 2.182 58.390 56.100 0.179 0.000 0.943 254 R CB -0.256 30.117 30.300 0.121 0.000 0.850 254 R HN 0.519 nan 8.270 nan 0.000 0.433 255 K N -1.178 119.321 120.400 0.165 0.000 2.026 255 K HA -0.230 4.090 4.320 -0.001 0.000 0.208 255 K C 2.164 178.885 176.600 0.201 0.000 1.048 255 K CA 1.778 58.160 56.287 0.157 0.000 0.929 255 K CB -0.456 32.105 32.500 0.102 0.000 0.713 255 K HN 0.303 nan 8.250 nan 0.000 0.439 256 H N 1.551 120.675 119.070 0.089 0.000 2.290 256 H HA -0.119 4.437 4.556 -0.001 0.000 0.298 256 H C 1.860 177.255 175.328 0.111 0.000 1.087 256 H CA 1.787 57.881 56.048 0.077 0.000 1.291 256 H CB -0.181 29.612 29.762 0.051 0.000 1.369 256 H HN 0.025 nan 8.280 nan 0.000 0.492 257 I N 0.280 120.857 120.570 0.012 0.000 2.127 257 I HA -0.286 3.883 4.170 -0.001 0.000 0.241 257 I C 2.230 178.383 176.117 0.061 0.000 1.075 257 I CA 1.788 63.082 61.300 -0.010 0.000 1.334 257 I CB -1.602 36.406 38.000 0.013 0.000 1.040 257 I HN 0.416 nan 8.210 nan 0.000 0.405 258 H N 0.537 119.671 119.070 0.106 0.000 2.457 258 H HA -0.081 4.475 4.556 -0.001 0.000 0.294 258 H C 2.390 177.766 175.328 0.080 0.000 1.064 258 H CA 1.567 57.680 56.048 0.107 0.000 1.330 258 H CB 0.067 29.871 29.762 0.071 0.000 1.395 258 H HN 0.392 nan 8.280 nan 0.000 0.541 259 S N -1.268 114.517 115.700 0.142 0.000 2.527 259 S HA -0.080 4.389 4.470 -0.001 0.000 0.222 259 S C 1.898 176.485 174.600 -0.022 0.000 0.985 259 S CA 0.675 58.913 58.200 0.063 0.000 0.921 259 S CB -0.356 62.883 63.200 0.064 0.000 0.772 259 S HN 0.430 nan 8.310 nan 0.000 0.529 260 C N 0.112 119.376 119.300 -0.061 0.000 2.527 260 C HA 0.496 4.956 4.460 -0.001 0.000 0.280 260 C C 0.364 175.138 174.990 -0.360 0.000 1.353 260 C CA -0.492 58.377 59.018 -0.248 0.000 1.749 260 C CB -0.970 26.577 27.740 -0.321 0.000 2.088 260 C HN 0.568 nan 8.230 nan 0.000 0.508 261 F N 0.488 120.457 119.950 0.031 0.000 2.538 261 F HA 0.336 4.863 4.527 -0.001 0.000 0.325 261 F C 1.383 177.196 175.800 0.021 0.000 1.066 261 F CA -0.523 57.499 58.000 0.037 0.000 0.946 261 F CB 0.973 39.958 39.000 -0.025 0.000 1.199 261 F HN -0.099 nan 8.300 nan 0.000 0.473 262 T N -1.312 113.363 114.554 0.201 0.000 2.937 262 T HA -0.039 4.310 4.350 -0.001 0.000 0.260 262 T C 0.439 175.210 174.700 0.118 0.000 1.051 262 T CA 0.478 62.649 62.100 0.120 0.000 1.141 262 T CB -0.114 68.798 68.868 0.073 0.000 0.879 262 T HN 0.536 nan 8.240 nan 0.000 0.459 263 N N 0.215 118.983 118.700 0.113 0.000 2.295 263 N HA 0.484 5.224 4.740 -0.001 0.000 0.293 263 N C -1.859 173.661 175.510 0.017 0.000 1.040 263 N CA -0.456 52.631 53.050 0.062 0.000 0.840 263 N CB 1.586 40.081 38.487 0.013 0.000 1.468 263 N HN 0.120 nan 8.380 nan 0.000 0.478 264 I N 2.307 122.887 120.570 0.017 0.000 2.466 264 I HA 0.308 4.477 4.170 -0.001 0.000 0.289 264 I C -0.203 175.952 176.117 0.064 0.000 1.026 264 I CA -0.362 60.911 61.300 -0.045 0.000 1.078 264 I CB 1.916 39.832 38.000 -0.139 0.000 1.249 264 I HN 0.551 nan 8.210 nan 0.000 0.429 265 S N 4.072 119.831 115.700 0.098 0.000 2.794 265 S HA 0.726 5.196 4.470 -0.001 0.000 0.299 265 S C -1.092 173.694 174.600 0.310 0.000 1.179 265 S CA -0.848 57.492 58.200 0.233 0.000 0.838 265 S CB 2.405 65.817 63.200 0.353 0.000 1.206 265 S HN 0.754 nan 8.310 nan 0.000 0.523 266 C N 0.977 120.474 119.300 0.329 0.000 2.832 266 C HA 0.735 5.195 4.460 -0.001 0.000 0.383 266 C C -1.748 173.337 174.990 0.159 0.000 1.046 266 C CA -0.647 58.536 59.018 0.275 0.000 1.242 266 C CB -0.313 27.542 27.740 0.192 0.000 1.693 266 C HN 0.830 nan 8.230 nan 0.000 0.497 267 F N 5.750 125.694 119.950 -0.010 0.000 2.458 267 F HA 0.770 5.297 4.527 -0.001 0.000 0.336 267 F C -0.643 175.046 175.800 -0.184 0.000 1.114 267 F CA -0.737 57.155 58.000 -0.181 0.000 0.987 267 F CB 1.329 40.211 39.000 -0.197 0.000 1.130 267 F HN 0.478 nan 8.300 nan 0.000 0.458 268 L N 6.884 127.810 121.223 -0.494 0.000 2.270 268 L HA 0.367 4.706 4.340 -0.001 0.000 0.286 268 L C -0.893 175.925 176.870 -0.086 0.000 1.059 268 L CA -0.440 54.182 54.840 -0.363 0.000 0.839 268 L CB 0.530 42.199 42.059 -0.650 0.000 1.221 268 L HN 0.482 nan 8.230 nan 0.000 0.431 269 L N 8.042 129.324 121.223 0.099 0.000 2.289 269 L HA 0.654 4.994 4.340 -0.001 0.000 0.285 269 L C -2.096 174.799 176.870 0.041 0.000 1.049 269 L CA -1.542 53.349 54.840 0.086 0.000 0.804 269 L CB 1.161 43.281 42.059 0.101 0.000 1.195 269 L HN 0.347 nan 8.230 nan 0.000 0.428 270 P HA 0.057 nan 4.420 nan 0.000 0.277 270 P C -0.915 176.445 177.300 0.101 0.000 1.271 270 P CA -0.315 62.618 63.100 -0.278 0.000 0.795 270 P CB 0.368 31.539 31.700 -0.882 0.000 1.101 271 H N 2.331 121.380 119.070 -0.035 0.000 2.803 271 H HA 0.084 4.639 4.556 -0.001 0.000 0.330 271 H C -1.416 173.825 175.328 -0.144 0.000 1.057 271 H CA -1.348 54.658 56.048 -0.070 0.000 1.458 271 H CB 0.704 30.405 29.762 -0.102 0.000 1.470 271 H HN 0.205 nan 8.280 nan 0.000 0.560 272 P HA 0.105 nan 4.420 nan 0.000 0.245 272 P C 0.196 177.300 177.300 -0.325 0.000 1.212 272 P CA 0.821 63.477 63.100 -0.740 0.000 0.774 272 P CB 0.543 31.465 31.700 -1.298 0.000 0.999 273 G N -0.054 108.797 108.800 0.085 0.000 2.619 273 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.686 273 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.686 273 G C 0.263 175.187 174.900 0.039 0.000 1.256 273 G CA -0.536 44.593 45.100 0.047 0.000 0.826 273 G HN 0.077 nan 8.290 nan 0.000 0.619 274 L N 0.087 121.311 121.223 0.001 0.000 2.093 274 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 274 L C 3.071 179.929 176.870 -0.021 0.000 1.085 274 L CA 2.032 56.872 54.840 -0.001 0.000 0.755 274 L CB -0.529 41.516 42.059 -0.023 0.000 0.904 274 L HN 0.710 nan 8.230 nan 0.000 0.435 275 K N -0.114 120.278 120.400 -0.013 0.000 2.032 275 K HA -0.152 4.168 4.320 -0.001 0.000 0.209 275 K C 2.052 178.666 176.600 0.025 0.000 1.048 275 K CA 1.237 57.561 56.287 0.063 0.000 0.927 275 K CB -0.343 32.270 32.500 0.187 0.000 0.712 275 K HN 0.082 nan 8.250 nan 0.000 0.441 276 V N 1.269 121.000 119.914 -0.305 0.000 2.427 276 V HA -0.228 3.892 4.120 -0.001 0.000 0.248 276 V C 2.279 178.135 176.094 -0.397 0.000 1.051 276 V CA 2.000 63.927 62.300 -0.621 0.000 1.048 276 V CB -0.488 30.718 31.823 -1.029 0.000 0.666 276 V HN 0.380 nan 8.190 nan 0.000 0.456 277 A N 0.263 122.917 122.820 -0.278 0.000 1.930 277 A HA -0.123 4.197 4.320 -0.001 0.000 0.215 277 A C 2.234 179.745 177.584 -0.123 0.000 1.176 277 A CA 1.972 53.879 52.037 -0.217 0.000 0.632 277 A CB -0.489 18.461 19.000 -0.084 0.000 0.819 277 A HN 0.606 nan 8.150 nan 0.000 0.445 278 T N -3.452 111.063 114.554 -0.065 0.000 3.092 278 T HA 0.211 4.560 4.350 -0.001 0.000 0.258 278 T C 0.142 174.834 174.700 -0.014 0.000 1.031 278 T CA 0.017 62.098 62.100 -0.032 0.000 0.925 278 T CB -0.617 68.244 68.868 -0.012 0.000 1.036 278 T HN 0.420 nan 8.240 nan 0.000 0.544 279 N N 2.823 121.520 118.700 -0.004 0.000 2.476 279 N HA 0.371 5.110 4.740 -0.001 0.000 0.257 279 N C -2.842 172.681 175.510 0.021 0.000 0.970 279 N CA -1.900 51.170 53.050 0.035 0.000 0.938 279 N CB 1.734 40.291 38.487 0.116 0.000 1.144 279 N HN 0.059 nan 8.380 nan 0.000 0.500 280 P HA 0.029 nan 4.420 nan 0.000 0.274 280 P C -0.684 176.645 177.300 0.047 0.000 1.231 280 P CA 0.075 63.184 63.100 0.014 0.000 0.790 280 P CB 0.641 32.352 31.700 0.018 0.000 0.951 281 N N 0.787 119.531 118.700 0.073 0.000 2.705 281 N HA -0.226 4.514 4.740 -0.001 0.000 0.255 281 N C -0.704 174.869 175.510 0.105 0.000 1.008 281 N CA -0.344 52.766 53.050 0.100 0.000 0.742 281 N CB -0.931 37.595 38.487 0.066 0.000 0.906 281 N HN 0.397 nan 8.380 nan 0.000 0.541 282 F N 1.947 121.904 119.950 0.011 0.000 2.629 282 F HA -0.024 4.503 4.527 -0.001 0.000 0.377 282 F C 1.242 177.088 175.800 0.076 0.000 1.101 282 F CA 1.127 59.138 58.000 0.018 0.000 1.301 282 F CB 0.585 39.567 39.000 -0.031 0.000 1.062 282 F HN 0.318 nan 8.300 nan 0.000 0.583 283 D N 2.646 122.465 120.400 -0.969 0.000 2.567 283 D HA 0.174 4.813 4.640 -0.001 0.000 0.268 283 D C 0.425 176.297 176.300 -0.713 0.000 1.448 283 D CA -0.010 53.625 54.000 -0.609 0.000 0.811 283 D CB -0.721 39.916 40.800 -0.272 0.000 1.192 283 D HN 0.663 nan 8.370 nan 0.000 0.488 284 G N 1.059 109.068 108.800 -1.318 0.000 2.599 284 G HA2 0.345 4.305 3.960 -0.001 0.000 0.264 284 G HA3 0.345 4.305 3.960 -0.001 0.000 0.264 284 G C 0.392 175.198 174.900 -0.156 0.000 1.200 284 G CA -0.776 43.998 45.100 -0.543 0.000 0.896 284 G HN 0.255 nan 8.290 nan 0.000 0.536 285 K N 0.075 120.452 120.400 -0.038 0.000 2.397 285 K HA 0.056 4.376 4.320 -0.001 0.000 0.265 285 K C 0.925 177.589 176.600 0.107 0.000 0.982 285 K CA -0.654 55.636 56.287 0.006 0.000 0.931 285 K CB 0.777 33.233 32.500 -0.074 0.000 0.943 285 K HN 0.182 nan 8.250 nan 0.000 0.501 286 L N 2.170 123.437 121.223 0.075 0.000 2.021 286 L HA -0.273 4.067 4.340 -0.001 0.000 0.215 286 L C 2.740 179.598 176.870 -0.021 0.000 1.074 286 L CA 2.191 57.099 54.840 0.114 0.000 0.760 286 L CB -0.657 41.467 42.059 0.108 0.000 0.889 286 L HN 0.917 nan 8.230 nan 0.000 0.433 287 K N -0.040 120.134 120.400 -0.378 0.000 2.242 287 K HA -0.269 4.051 4.320 -0.001 0.000 0.206 287 K C 1.460 177.995 176.600 -0.109 0.000 1.045 287 K CA 2.159 58.124 56.287 -0.536 0.000 0.930 287 K CB -0.214 31.758 32.500 -0.880 0.000 0.726 287 K HN 0.510 nan 8.250 nan 0.000 0.462 288 E N 0.428 120.635 120.200 0.012 0.000 2.474 288 E HA 0.123 4.473 4.350 -0.001 0.000 0.194 288 E C 0.092 176.724 176.600 0.054 0.000 1.041 288 E CA -0.198 56.252 56.400 0.083 0.000 0.874 288 E CB 0.187 29.992 29.700 0.174 0.000 0.914 288 E HN 0.354 nan 8.360 nan 0.000 0.498 289 I N 1.861 122.449 120.570 0.029 0.000 2.575 289 I HA 0.011 4.181 4.170 -0.001 0.000 0.285 289 I C 0.465 176.581 176.117 -0.001 0.000 1.085 289 I CA -0.664 60.590 61.300 -0.077 0.000 1.403 289 I CB 0.448 38.444 38.000 -0.007 0.000 1.409 289 I HN -0.081 nan 8.210 nan 0.000 0.557 290 D N 4.192 124.570 120.400 -0.036 0.000 2.533 290 D HA -0.099 4.540 4.640 -0.001 0.000 0.236 290 D C 0.771 177.130 176.300 0.098 0.000 1.137 290 D CA 0.306 54.326 54.000 0.033 0.000 0.867 290 D CB 0.719 41.533 40.800 0.024 0.000 1.170 290 D HN 0.382 nan 8.370 nan 0.000 0.474 291 D N 2.965 123.420 120.400 0.092 0.000 2.117 291 D HA -0.151 4.488 4.640 -0.001 0.000 0.197 291 D C 1.428 177.766 176.300 0.063 0.000 0.987 291 D CA 0.940 54.998 54.000 0.096 0.000 0.829 291 D CB 0.041 40.895 40.800 0.090 0.000 0.961 291 D HN 0.610 nan 8.370 nan 0.000 0.460 292 E N -0.460 119.768 120.200 0.046 0.000 2.268 292 E HA -0.138 4.212 4.350 -0.001 0.000 0.195 292 E C 1.852 178.418 176.600 -0.057 0.000 0.995 292 E CA 0.239 56.635 56.400 -0.006 0.000 0.836 292 E CB -0.128 29.562 29.700 -0.017 0.000 0.763 292 E HN 0.362 nan 8.360 nan 0.000 0.491 293 F N 1.277 121.138 119.950 -0.149 0.000 2.149 293 F HA -0.132 4.395 4.527 -0.000 0.000 0.294 293 F C 2.093 177.798 175.800 -0.158 0.000 1.095 293 F CA 0.773 58.670 58.000 -0.171 0.000 1.276 293 F CB 0.029 38.940 39.000 -0.147 0.000 1.023 293 F HN -0.141 nan 8.300 nan 0.000 0.480 294 I N 1.565 122.180 120.570 0.075 0.000 2.163 294 I HA -0.314 3.855 4.170 -0.001 0.000 0.243 294 I C 2.423 178.439 176.117 -0.169 0.000 1.085 294 I CA 1.799 63.044 61.300 -0.093 0.000 1.347 294 I CB -1.488 36.526 38.000 0.024 0.000 1.044 294 I HN 0.288 nan 8.210 nan 0.000 0.408 295 K N 1.150 121.494 120.400 -0.093 0.000 2.113 295 K HA -0.204 4.116 4.320 -0.001 0.000 0.208 295 K C 1.706 178.253 176.600 -0.087 0.000 1.047 295 K CA 1.795 58.037 56.287 -0.075 0.000 0.928 295 K CB -0.116 32.365 32.500 -0.032 0.000 0.716 295 K HN 0.388 nan 8.250 nan 0.000 0.446 296 N N 0.367 118.982 118.700 -0.141 0.000 2.395 296 N HA -0.082 4.658 4.740 -0.001 0.000 0.175 296 N C 1.749 177.165 175.510 -0.157 0.000 1.029 296 N CA 0.467 53.475 53.050 -0.070 0.000 0.897 296 N CB 0.053 38.510 38.487 -0.051 0.000 0.991 296 N HN 0.121 nan 8.380 nan 0.000 0.441 297 L N 2.289 123.278 121.223 -0.391 0.000 2.046 297 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 297 L C 2.117 178.908 176.870 -0.131 0.000 1.077 297 L CA 1.662 56.241 54.840 -0.435 0.000 0.747 297 L CB -0.345 41.287 42.059 -0.712 0.000 0.896 297 L HN -0.080 nan 8.230 nan 0.000 0.432 298 K N -0.617 119.733 120.400 -0.083 0.000 2.218 298 K HA -0.195 4.125 4.320 -0.001 0.000 0.205 298 K C 1.980 178.684 176.600 0.173 0.000 1.046 298 K CA 1.956 58.303 56.287 0.100 0.000 0.933 298 K CB -0.259 32.208 32.500 -0.056 0.000 0.728 298 K HN 0.607 nan 8.250 nan 0.000 0.454 299 I N -1.733 118.863 120.570 0.043 0.000 3.081 299 I HA -0.047 4.123 4.170 -0.001 0.000 0.274 299 I C 1.841 177.908 176.117 -0.083 0.000 1.178 299 I CA 0.383 61.705 61.300 0.036 0.000 1.460 299 I CB -0.005 38.031 38.000 0.059 0.000 1.137 299 I HN -0.021 nan 8.210 nan 0.000 0.443 300 L N 1.966 123.001 121.223 -0.313 0.000 1.994 300 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 300 L C 2.431 179.110 176.870 -0.319 0.000 1.071 300 L CA 2.012 56.453 54.840 -0.664 0.000 0.745 300 L CB -0.682 40.768 42.059 -1.015 0.000 0.892 300 L HN 0.198 nan 8.230 nan 0.000 0.431 301 I N 0.281 120.653 120.570 -0.330 0.000 2.091 301 I HA -0.223 3.946 4.170 -0.001 0.000 0.239 301 I C -0.002 175.706 176.117 -0.682 0.000 1.061 301 I CA 1.950 62.957 61.300 -0.489 0.000 1.317 301 I CB -2.737 34.890 38.000 -0.622 0.000 1.031 301 I HN 0.289 nan 8.210 nan 0.000 0.401 302 P HA -0.161 nan 4.420 nan 0.000 0.221 302 P C 1.560 178.725 177.300 -0.224 0.000 1.150 302 P CA 0.990 63.711 63.100 -0.631 0.000 0.800 302 P CB -0.234 31.259 31.700 -0.344 0.000 0.787 303 W N 0.490 121.610 121.300 -0.299 0.000 2.331 303 W HA -0.151 4.509 4.660 -0.001 0.000 0.291 303 W C 1.628 178.026 176.519 -0.202 0.000 1.214 303 W CA 1.559 58.786 57.345 -0.196 0.000 1.228 303 W CB -0.771 28.581 29.460 -0.180 0.000 1.135 303 W HN -0.155 nan 8.180 nan 0.000 0.537 304 L N -0.925 120.158 121.223 -0.233 0.000 2.221 304 L HA 0.013 4.353 4.340 -0.001 0.000 0.202 304 L C 1.976 178.672 176.870 -0.291 0.000 1.074 304 L CA 0.657 55.295 54.840 -0.337 0.000 0.795 304 L CB -0.440 41.463 42.059 -0.260 0.000 0.960 304 L HN -0.095 nan 8.230 nan 0.000 0.458 305 L N -0.970 120.064 121.223 -0.316 0.000 2.766 305 L HA 0.177 4.517 4.340 -0.001 0.000 0.242 305 L C 1.052 177.866 176.870 -0.094 0.000 1.136 305 L CA -0.263 54.439 54.840 -0.230 0.000 0.933 305 L CB 0.349 42.247 42.059 -0.268 0.000 1.241 305 L HN 0.153 nan 8.230 nan 0.000 0.522 306 S N -0.014 115.614 115.700 -0.121 0.000 2.549 306 S HA 0.115 4.585 4.470 -0.001 0.000 0.286 306 S C -1.567 173.023 174.600 -0.016 0.000 1.314 306 S CA -0.969 57.242 58.200 0.018 0.000 1.062 306 S CB 0.843 64.044 63.200 0.002 0.000 0.865 306 S HN -0.097 nan 8.310 nan 0.000 0.498 307 P HA -0.262 nan 4.420 nan 0.000 0.219 307 P C 1.420 178.703 177.300 -0.028 0.000 1.158 307 P CA 2.097 65.184 63.100 -0.022 0.000 0.895 307 P CB -0.068 31.622 31.700 -0.017 0.000 0.792 308 E N -0.323 119.864 120.200 -0.023 0.000 2.033 308 E HA -0.189 4.160 4.350 -0.001 0.000 0.199 308 E C 2.025 178.593 176.600 -0.053 0.000 1.011 308 E CA 2.012 58.396 56.400 -0.028 0.000 0.815 308 E CB -1.048 28.642 29.700 -0.016 0.000 0.755 308 E HN 0.386 nan 8.360 nan 0.000 0.451 309 S N 0.894 116.546 115.700 -0.080 0.000 2.461 309 S HA -0.017 4.452 4.470 -0.001 0.000 0.228 309 S C 0.981 175.502 174.600 -0.131 0.000 1.005 309 S CA -0.224 57.897 58.200 -0.131 0.000 0.942 309 S CB -0.220 62.856 63.200 -0.206 0.000 0.776 309 S HN -0.007 nan 8.310 nan 0.000 0.514 310 L N 2.994 124.156 121.223 -0.101 0.000 2.628 310 L HA 0.176 4.515 4.340 -0.001 0.000 0.292 310 L C -0.133 176.692 176.870 -0.074 0.000 1.250 310 L CA 0.766 55.554 54.840 -0.086 0.000 0.892 310 L CB -0.481 41.543 42.059 -0.058 0.000 1.138 310 L HN 0.276 nan 8.230 nan 0.000 0.502 311 D N 2.903 123.260 120.400 -0.071 0.000 2.476 311 D HA 0.369 5.008 4.640 -0.001 0.000 0.251 311 D C -0.357 175.918 176.300 -0.040 0.000 1.291 311 D CA -0.415 53.550 54.000 -0.059 0.000 0.939 311 D CB 0.713 41.469 40.800 -0.074 0.000 1.221 311 D HN 0.328 nan 8.370 nan 0.000 0.567 312 I N 2.598 123.151 120.570 -0.029 0.000 2.752 312 I HA -0.034 4.136 4.170 -0.001 0.000 0.289 312 I C 0.804 176.909 176.117 -0.020 0.000 1.197 312 I CA 0.101 61.389 61.300 -0.021 0.000 1.432 312 I CB 0.330 38.321 38.000 -0.015 0.000 1.359 312 I HN 0.254 nan 8.210 nan 0.000 0.571 313 K N 7.696 128.085 120.400 -0.018 0.000 2.436 313 K HA 0.072 4.391 4.320 -0.001 0.000 0.275 313 K C -0.300 176.283 176.600 -0.029 0.000 0.999 313 K CA 0.183 56.458 56.287 -0.021 0.000 0.980 313 K CB 0.469 32.956 32.500 -0.021 0.000 0.919 313 K HN 0.704 nan 8.250 nan 0.000 0.484 314 E N 3.914 124.093 120.200 -0.035 0.000 2.356 314 E HA 0.473 4.822 4.350 -0.001 0.000 0.275 314 E C -1.056 175.497 176.600 -0.079 0.000 0.904 314 E CA -0.847 55.523 56.400 -0.051 0.000 0.757 314 E CB 1.190 30.871 29.700 -0.031 0.000 1.232 314 E HN 0.448 nan 8.360 nan 0.000 0.442 315 I N 1.868 122.365 120.570 -0.122 0.000 2.478 315 I HA 0.287 4.457 4.170 -0.001 0.000 0.287 315 I C -0.354 175.714 176.117 -0.081 0.000 1.042 315 I CA -0.928 60.281 61.300 -0.152 0.000 1.067 315 I CB 1.350 39.116 38.000 -0.389 0.000 1.233 315 I HN 0.825 nan 8.210 nan 0.000 0.431 316 N N 4.146 122.817 118.700 -0.047 0.000 2.741 316 N HA -0.202 4.538 4.740 -0.001 0.000 0.250 316 N C 0.900 176.401 175.510 -0.015 0.000 1.115 316 N CA 0.657 53.697 53.050 -0.017 0.000 0.724 316 N CB -0.653 37.842 38.487 0.013 0.000 1.090 316 N HN 1.195 nan 8.380 nan 0.000 0.558 317 G N -1.315 107.472 108.800 -0.022 0.000 2.199 317 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.254 317 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.254 317 G C -0.213 174.679 174.900 -0.013 0.000 0.982 317 G CA 0.405 45.497 45.100 -0.014 0.000 0.632 317 G HN 0.528 nan 8.290 nan 0.000 0.529 318 N N 0.943 119.634 118.700 -0.015 0.000 2.419 318 N HA 0.514 5.253 4.740 -0.001 0.000 0.277 318 N C -0.058 175.442 175.510 -0.016 0.000 1.006 318 N CA -0.648 52.397 53.050 -0.008 0.000 0.923 318 N CB 1.161 39.653 38.487 0.008 0.000 1.140 318 N HN 0.268 nan 8.380 nan 0.000 0.488 319 K N 1.481 121.875 120.400 -0.009 0.000 2.436 319 K HA 0.140 4.459 4.320 -0.001 0.000 0.275 319 K C -0.404 176.194 176.600 -0.004 0.000 0.999 319 K CA -0.023 56.258 56.287 -0.010 0.000 0.980 319 K CB 0.522 33.018 32.500 -0.006 0.000 0.919 319 K HN 0.325 nan 8.250 nan 0.000 0.484 320 I N 1.245 121.810 120.570 -0.009 0.000 2.525 320 I HA 0.097 4.266 4.170 -0.001 0.000 0.301 320 I C 0.642 176.771 176.117 0.020 0.000 0.992 320 I CA -0.159 61.146 61.300 0.008 0.000 1.162 320 I CB 1.794 39.783 38.000 -0.019 0.000 1.332 320 I HN 0.559 nan 8.210 nan 0.000 0.458 321 T N 3.652 118.228 114.554 0.038 0.000 2.928 321 T HA 0.187 4.537 4.350 -0.001 0.000 0.284 321 T C 1.419 176.142 174.700 0.039 0.000 1.008 321 T CA -0.435 61.685 62.100 0.032 0.000 1.057 321 T CB 0.690 69.576 68.868 0.031 0.000 1.018 321 T HN 0.723 nan 8.240 nan 0.000 0.493 322 C N 2.609 121.925 119.300 0.027 0.000 2.392 322 C HA -0.083 4.376 4.460 -0.001 0.000 0.276 322 C C 2.769 177.784 174.990 0.042 0.000 1.212 322 C CA 1.171 60.205 59.018 0.027 0.000 1.791 322 C CB -1.247 26.501 27.740 0.013 0.000 2.063 322 C HN 0.967 nan 8.230 nan 0.000 0.481 323 R N 0.597 121.122 120.500 0.042 0.000 2.062 323 R HA -0.029 4.311 4.340 -0.001 0.000 0.226 323 R C 2.421 178.765 176.300 0.074 0.000 1.125 323 R CA 1.610 57.738 56.100 0.047 0.000 0.966 323 R CB -0.716 29.602 30.300 0.030 0.000 0.861 323 R HN 0.526 nan 8.270 nan 0.000 0.433 324 G N 1.794 110.648 108.800 0.089 0.000 2.476 324 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.218 324 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.218 324 G C 1.299 176.345 174.900 0.244 0.000 1.164 324 G CA 0.891 46.087 45.100 0.159 0.000 0.768 324 G HN 0.276 nan 8.290 nan 0.000 0.560 325 L N 0.624 121.947 121.223 0.167 0.000 1.990 325 L HA -0.095 4.245 4.340 -0.001 0.000 0.213 325 L C 3.104 180.099 176.870 0.210 0.000 1.072 325 L CA 1.493 56.434 54.840 0.168 0.000 0.755 325 L CB -0.678 41.423 42.059 0.070 0.000 0.889 325 L HN 0.114 nan 8.230 nan 0.000 0.432 326 V N 0.424 120.429 119.914 0.153 0.000 2.324 326 V HA -0.344 3.776 4.120 -0.001 0.000 0.250 326 V C 2.583 178.788 176.094 0.184 0.000 1.060 326 V CA 2.107 64.514 62.300 0.179 0.000 1.042 326 V CB -0.944 30.948 31.823 0.115 0.000 0.650 326 V HN 0.755 nan 8.190 nan 0.000 0.450 327 E N -0.831 119.436 120.200 0.112 0.000 2.107 327 E HA -0.247 4.102 4.350 -0.001 0.000 0.191 327 E C 2.152 178.709 176.600 -0.073 0.000 0.982 327 E CA 1.540 57.938 56.400 -0.004 0.000 0.809 327 E CB -0.571 29.081 29.700 -0.081 0.000 0.756 327 E HN 0.629 nan 8.360 nan 0.000 0.459 328 Y N -0.077 120.202 120.300 -0.034 0.000 2.224 328 Y HA -0.126 4.424 4.550 -0.001 0.000 0.289 328 Y C 2.070 177.942 175.900 -0.047 0.000 1.146 328 Y CA 1.662 59.647 58.100 -0.192 0.000 1.182 328 Y CB -0.266 38.137 38.460 -0.094 0.000 0.983 328 Y HN 0.125 nan 8.280 nan 0.000 0.524 329 F N 0.675 120.734 119.950 0.181 0.000 2.146 329 F HA -0.216 4.311 4.527 -0.001 0.000 0.298 329 F C 2.126 178.006 175.800 0.134 0.000 1.096 329 F CA 1.270 59.408 58.000 0.230 0.000 1.275 329 F CB -0.044 39.066 39.000 0.182 0.000 1.008 329 F HN -0.122 nan 8.300 nan 0.000 0.480 330 K N 0.226 120.666 120.400 0.065 0.000 2.097 330 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 330 K C 2.182 178.718 176.600 -0.106 0.000 1.049 330 K CA 1.105 57.351 56.287 -0.068 0.000 0.933 330 K CB -0.407 32.078 32.500 -0.025 0.000 0.717 330 K HN 0.323 nan 8.250 nan 0.000 0.442 331 A N 0.835 123.572 122.820 -0.138 0.000 1.855 331 A HA -0.160 4.160 4.320 -0.001 0.000 0.215 331 A C 1.895 179.369 177.584 -0.185 0.000 1.191 331 A CA 1.232 53.135 52.037 -0.224 0.000 0.613 331 A CB -0.792 17.971 19.000 -0.395 0.000 0.829 331 A HN 0.215 nan 8.150 nan 0.000 0.442 332 Y N 0.193 120.451 120.300 -0.070 0.000 2.165 332 Y HA -0.176 4.373 4.550 -0.001 0.000 0.286 332 Y C 2.248 178.001 175.900 -0.245 0.000 1.155 332 Y CA 0.996 59.004 58.100 -0.153 0.000 1.164 332 Y CB -0.631 37.833 38.460 0.006 0.000 0.978 332 Y HN 0.231 nan 8.280 nan 0.000 0.513 333 I N -0.626 119.921 120.570 -0.038 0.000 2.226 333 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 333 I C 2.343 178.413 176.117 -0.079 0.000 1.100 333 I CA 1.223 62.471 61.300 -0.087 0.000 1.374 333 I CB -0.309 37.574 38.000 -0.194 0.000 1.057 333 I HN 0.056 nan 8.210 nan 0.000 0.413 334 K N 1.425 121.770 120.400 -0.091 0.000 2.020 334 K HA -0.171 4.148 4.320 -0.001 0.000 0.212 334 K C 1.845 178.398 176.600 -0.079 0.000 1.050 334 K CA 1.764 58.005 56.287 -0.077 0.000 0.929 334 K CB -0.509 31.938 32.500 -0.088 0.000 0.714 334 K HN 0.237 nan 8.250 nan 0.000 0.443 335 I N -0.573 119.922 120.570 -0.126 0.000 2.127 335 I HA -0.328 3.841 4.170 -0.001 0.000 0.241 335 I C 1.849 177.910 176.117 -0.094 0.000 1.075 335 I CA 1.426 62.639 61.300 -0.145 0.000 1.334 335 I CB -0.408 37.446 38.000 -0.244 0.000 1.040 335 I HN 0.168 nan 8.210 nan 0.000 0.405 336 Y N 1.165 121.422 120.300 -0.070 0.000 2.352 336 Y HA -0.187 4.363 4.550 -0.001 0.000 0.292 336 Y C 2.676 178.484 175.900 -0.153 0.000 1.136 336 Y CA 0.862 58.876 58.100 -0.143 0.000 1.227 336 Y CB -0.790 37.528 38.460 -0.238 0.000 0.991 336 Y HN 0.291 nan 8.280 nan 0.000 0.545 337 Q N -0.939 118.873 119.800 0.020 0.000 2.172 337 Q HA -0.069 4.271 4.340 -0.001 0.000 0.200 337 Q C 2.502 178.510 176.000 0.014 0.000 0.964 337 Q CA 1.037 56.843 55.803 0.005 0.000 0.855 337 Q CB -0.395 28.345 28.738 0.002 0.000 0.918 337 Q HN 0.547 nan 8.270 nan 0.000 0.444 338 G N 1.719 110.521 108.800 0.004 0.000 2.556 338 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.215 338 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.215 338 G C 0.657 175.565 174.900 0.013 0.000 1.258 338 G CA 0.240 45.342 45.100 0.003 0.000 0.811 338 G HN 0.278 nan 8.290 nan 0.000 0.557 339 E N 1.294 121.505 120.200 0.019 0.000 2.318 339 E HA 0.248 4.597 4.350 -0.001 0.000 0.265 339 E C -1.043 175.574 176.600 0.028 0.000 1.069 339 E CA -0.467 55.947 56.400 0.024 0.000 0.893 339 E CB 1.380 31.095 29.700 0.025 0.000 1.076 339 E HN 0.073 nan 8.360 nan 0.000 0.414 340 E N 2.104 122.314 120.200 0.018 0.000 2.229 340 E HA 0.258 4.608 4.350 -0.001 0.000 0.283 340 E C -0.715 175.868 176.600 -0.028 0.000 1.030 340 E CA -0.328 56.076 56.400 0.007 0.000 0.836 340 E CB 0.676 30.387 29.700 0.019 0.000 1.068 340 E HN 0.421 nan 8.360 nan 0.000 0.401 341 L N 6.589 127.752 121.223 -0.099 0.000 2.380 341 L HA 0.289 4.629 4.340 -0.001 0.000 0.273 341 L C -1.872 174.916 176.870 -0.138 0.000 1.138 341 L CA -1.963 52.720 54.840 -0.262 0.000 0.832 341 L CB 0.613 42.316 42.059 -0.593 0.000 1.124 341 L HN 0.488 nan 8.230 nan 0.000 0.454 342 P HA -0.092 nan 4.420 nan 0.000 0.260 342 P C -0.788 176.608 177.300 0.161 0.000 1.172 342 P CA 0.192 63.336 63.100 0.072 0.000 0.760 342 P CB 0.164 31.938 31.700 0.123 0.000 0.773 343 H N 5.392 124.520 119.070 0.097 0.000 2.848 343 H HA 0.191 4.746 4.556 -0.001 0.000 0.317 343 H C -1.686 173.729 175.328 0.145 0.000 1.046 343 H CA -1.305 54.816 56.048 0.123 0.000 1.470 343 H CB 0.021 29.836 29.762 0.089 0.000 1.483 343 H HN 0.313 nan 8.280 nan 0.000 0.548 344 P HA 0.113 nan 4.420 nan 0.000 0.271 344 P C -0.909 176.381 177.300 -0.016 0.000 1.218 344 P CA -0.273 62.782 63.100 -0.075 0.000 0.780 344 P CB 0.866 32.513 31.700 -0.089 0.000 0.901 345 K N 1.537 121.987 120.400 0.085 0.000 2.274 345 K HA 0.317 4.637 4.320 -0.001 0.000 0.262 345 K C 0.499 177.156 176.600 0.094 0.000 0.961 345 K CA -0.475 55.888 56.287 0.127 0.000 0.833 345 K CB 1.257 33.839 32.500 0.135 0.000 1.102 345 K HN 0.616 nan 8.250 nan 0.000 0.436 349 Q N 1.142 120.955 119.800 0.022 0.000 2.020 349 Q HA 0.001 4.341 4.340 -0.001 0.000 0.202 349 Q C 2.043 178.102 176.000 0.099 0.000 0.982 349 Q CA 2.995 58.831 55.803 0.054 0.000 0.838 349 Q CB -0.437 28.360 28.738 0.099 0.000 0.899 349 Q HN 0.587 nan 8.270 nan 0.000 0.423 350 A N -0.390 122.484 122.820 0.091 0.000 1.873 350 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 350 A C 2.392 180.024 177.584 0.080 0.000 1.193 350 A CA 2.761 54.856 52.037 0.095 0.000 0.629 350 A CB -1.616 17.429 19.000 0.076 0.000 0.826 350 A HN 0.650 nan 8.150 nan 0.000 0.447 351 T N -1.787 112.797 114.554 0.050 0.000 2.904 351 T HA 0.132 4.482 4.350 -0.001 0.000 0.267 351 T C 1.886 176.607 174.700 0.034 0.000 1.059 351 T CA 1.761 63.881 62.100 0.034 0.000 1.137 351 T CB -0.459 68.419 68.868 0.016 0.000 0.879 351 T HN 0.583 nan 8.240 nan 0.000 0.467 352 A N 1.534 124.373 122.820 0.032 0.000 1.877 352 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 352 A C 2.287 179.984 177.584 0.188 0.000 1.186 352 A CA 1.780 53.846 52.037 0.048 0.000 0.620 352 A CB -0.842 18.077 19.000 -0.134 0.000 0.822 352 A HN 0.701 nan 8.150 nan 0.000 0.443 353 E N -0.345 120.012 120.200 0.262 0.000 2.070 353 E HA -0.205 4.144 4.350 -0.001 0.000 0.197 353 E C 2.347 178.964 176.600 0.029 0.000 1.004 353 E CA 1.145 57.690 56.400 0.242 0.000 0.805 353 E CB -0.323 29.553 29.700 0.294 0.000 0.744 353 E HN 0.621 nan 8.360 nan 0.000 0.451 354 A N 1.847 124.698 122.820 0.052 0.000 1.902 354 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 354 A C 1.984 179.556 177.584 -0.021 0.000 1.181 354 A CA 1.669 53.718 52.037 0.020 0.000 0.623 354 A CB -0.823 18.197 19.000 0.033 0.000 0.818 354 A HN 0.323 nan 8.150 nan 0.000 0.443 355 N N -0.179 118.509 118.700 -0.021 0.000 2.149 355 N HA -0.184 4.556 4.740 -0.001 0.000 0.188 355 N C 1.430 176.885 175.510 -0.092 0.000 1.019 355 N CA 1.520 54.546 53.050 -0.039 0.000 0.857 355 N CB -0.287 38.187 38.487 -0.021 0.000 0.997 355 N HN 0.565 nan 8.380 nan 0.000 0.426 356 N N 0.683 119.265 118.700 -0.196 0.000 2.250 356 N HA -0.017 4.723 4.740 -0.001 0.000 0.181 356 N C 1.900 177.258 175.510 -0.252 0.000 1.017 356 N CA 0.386 53.217 53.050 -0.365 0.000 0.866 356 N CB 0.036 37.949 38.487 -0.957 0.000 0.985 356 N HN 0.303 nan 8.380 nan 0.000 0.429 357 L N 0.961 122.051 121.223 -0.222 0.000 2.201 357 L HA -0.070 4.270 4.340 -0.001 0.000 0.212 357 L C 2.475 179.372 176.870 0.045 0.000 1.105 357 L CA 0.587 55.425 54.840 -0.003 0.000 0.775 357 L CB -0.351 41.741 42.059 0.055 0.000 0.913 357 L HN 0.117 nan 8.230 nan 0.000 0.440 358 A N 0.031 122.859 122.820 0.014 0.000 1.897 358 A HA -0.077 4.242 4.320 -0.001 0.000 0.215 358 A C 2.556 180.174 177.584 0.056 0.000 1.181 358 A CA 1.418 53.474 52.037 0.030 0.000 0.620 358 A CB -0.539 18.466 19.000 0.008 0.000 0.821 358 A HN 0.361 nan 8.150 nan 0.000 0.443 359 A N -0.322 122.528 122.820 0.050 0.000 1.858 359 A HA -0.039 4.280 4.320 -0.001 0.000 0.216 359 A C 2.227 179.997 177.584 0.311 0.000 1.190 359 A CA 1.875 53.965 52.037 0.088 0.000 0.617 359 A CB -1.119 17.804 19.000 -0.127 0.000 0.827 359 A HN 0.394 nan 8.150 nan 0.000 0.443 360 V N -0.051 120.089 119.914 0.377 0.000 2.252 360 V HA -0.325 3.795 4.120 -0.001 0.000 0.249 360 V C 3.077 179.262 176.094 0.153 0.000 1.056 360 V CA 2.287 64.740 62.300 0.255 0.000 1.022 360 V CB -1.354 30.564 31.823 0.159 0.000 0.641 360 V HN 0.651 nan 8.190 nan 0.000 0.445 361 A N -0.807 122.086 122.820 0.122 0.000 1.877 361 A HA -0.247 4.073 4.320 -0.001 0.000 0.216 361 A C 2.393 180.034 177.584 0.095 0.000 1.186 361 A CA 2.567 54.660 52.037 0.092 0.000 0.620 361 A CB -1.155 17.889 19.000 0.073 0.000 0.822 361 A HN 0.488 nan 8.150 nan 0.000 0.443 362 T N 0.235 114.845 114.554 0.095 0.000 2.653 362 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 362 T C 2.144 176.908 174.700 0.106 0.000 1.035 362 T CA 2.080 64.231 62.100 0.086 0.000 1.154 362 T CB -0.459 68.451 68.868 0.070 0.000 0.862 362 T HN 0.625 nan 8.240 nan 0.000 0.441 363 A N 0.986 123.891 122.820 0.141 0.000 1.929 363 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 363 A C 2.209 179.873 177.584 0.134 0.000 1.176 363 A CA 1.698 53.822 52.037 0.145 0.000 0.628 363 A CB -0.448 18.670 19.000 0.197 0.000 0.816 363 A HN 0.477 nan 8.150 nan 0.000 0.444 364 K N 0.041 120.511 120.400 0.117 0.000 2.002 364 K HA -0.251 4.069 4.320 -0.001 0.000 0.209 364 K C 1.812 178.524 176.600 0.187 0.000 1.048 364 K CA 2.003 58.373 56.287 0.138 0.000 0.930 364 K CB -0.384 32.176 32.500 0.100 0.000 0.714 364 K HN 0.429 nan 8.250 nan 0.000 0.438 365 D N -0.189 120.290 120.400 0.132 0.000 2.177 365 D HA -0.207 4.433 4.640 -0.001 0.000 0.189 365 D C 1.512 177.878 176.300 0.110 0.000 1.002 365 D CA 2.975 57.041 54.000 0.110 0.000 0.845 365 D CB -0.339 40.508 40.800 0.079 0.000 0.960 365 D HN 0.255 nan 8.370 nan 0.000 0.447 366 T N -1.272 113.345 114.554 0.104 0.000 2.737 366 T HA -0.234 4.116 4.350 -0.001 0.000 0.269 366 T C 1.587 176.343 174.700 0.093 0.000 1.040 366 T CA 1.520 63.669 62.100 0.082 0.000 1.142 366 T CB -0.733 68.182 68.868 0.078 0.000 0.861 366 T HN 0.358 nan 8.240 nan 0.000 0.456 367 Y N 1.944 122.262 120.300 0.029 0.000 2.163 367 Y HA -0.122 4.428 4.550 -0.001 0.000 0.288 367 Y C 2.316 178.237 175.900 0.035 0.000 1.136 367 Y CA 1.487 59.598 58.100 0.019 0.000 1.147 367 Y CB -0.641 37.834 38.460 0.025 0.000 0.987 367 Y HN 0.213 nan 8.280 nan 0.000 0.509 368 N N -0.547 118.191 118.700 0.063 0.000 2.084 368 N HA -0.203 4.537 4.740 -0.001 0.000 0.190 368 N C 1.701 177.192 175.510 -0.031 0.000 1.030 368 N CA 1.101 54.170 53.050 0.033 0.000 0.849 368 N CB -0.073 38.528 38.487 0.190 0.000 1.012 368 N HN 0.069 nan 8.380 nan 0.000 0.423 369 K N 1.253 121.651 120.400 -0.003 0.000 2.074 369 K HA -0.048 4.271 4.320 -0.001 0.000 0.209 369 K C 0.465 177.029 176.600 -0.061 0.000 1.048 369 K CA 1.159 57.440 56.287 -0.010 0.000 0.926 369 K CB -0.104 32.399 32.500 0.006 0.000 0.713 369 K HN 0.236 nan 8.250 nan 0.000 0.444 373 E N 1.346 121.527 120.200 -0.032 0.000 2.086 373 E HA -0.237 4.113 4.350 -0.001 0.000 0.200 373 E C 1.563 178.142 176.600 -0.034 0.000 1.012 373 E CA 2.124 58.507 56.400 -0.028 0.000 0.812 373 E CB -0.012 29.664 29.700 -0.040 0.000 0.743 373 E HN 0.352 nan 8.360 nan 0.000 0.453 374 I N 1.008 121.535 120.570 -0.071 0.000 2.188 374 I HA -0.146 4.024 4.170 -0.001 0.000 0.237 374 I C 1.931 178.022 176.117 -0.042 0.000 1.073 374 I CA 0.886 62.147 61.300 -0.066 0.000 1.359 374 I CB -0.342 37.596 38.000 -0.103 0.000 1.083 374 I HN 0.449 nan 8.210 nan 0.000 0.412 375 C N 0.356 119.621 119.300 -0.059 0.000 2.508 375 C HA 0.771 5.230 4.460 -0.001 0.000 0.330 375 C C 1.216 176.280 174.990 0.124 0.000 1.435 375 C CA -0.722 58.301 59.018 0.010 0.000 1.712 375 C CB -1.431 26.295 27.740 -0.022 0.000 2.741 375 C HN 0.753 nan 8.230 nan 0.000 0.562 376 G N 1.528 110.393 108.800 0.108 0.000 2.578 376 G HA2 0.293 4.253 3.960 -0.001 0.000 0.313 376 G HA3 0.293 4.253 3.960 -0.001 0.000 0.313 376 G C 0.663 175.686 174.900 0.206 0.000 1.324 376 G CA 0.653 45.844 45.100 0.152 0.000 0.955 376 G HN 2.972 nan 8.290 nan 0.000 0.541 377 G N -2.051 106.898 108.800 0.249 0.000 2.757 377 G HA2 0.131 4.091 3.960 -0.001 0.000 0.686 377 G HA3 0.131 4.091 3.960 -0.001 0.000 0.686 377 G C 0.444 175.572 174.900 0.380 0.000 1.452 377 G CA 0.746 46.050 45.100 0.339 0.000 0.922 377 G HN 1.518 nan 8.290 nan 0.000 0.588 378 D N 0.579 121.079 120.400 0.166 0.000 2.117 378 D HA -0.057 4.582 4.640 -0.001 0.000 0.198 378 D C 1.831 178.166 176.300 0.058 0.000 0.982 378 D CA 1.815 55.800 54.000 -0.025 0.000 0.828 378 D CB -0.116 40.629 40.800 -0.091 0.000 0.967 378 D HN 0.832 nan 8.370 nan 0.000 0.464 379 K N -0.696 119.746 120.400 0.070 0.000 1.721 379 K HA -0.213 4.107 4.320 -0.001 0.000 0.121 379 K C -2.120 174.518 176.600 0.063 0.000 1.152 379 K CA 1.914 58.238 56.287 0.061 0.000 0.360 379 K CB -1.894 30.642 32.500 0.061 0.000 0.626 379 K HN 0.229 nan 8.250 nan 0.000 0.878 380 P HA 0.183 nan 4.420 nan 0.000 0.300 380 P C -0.712 176.661 177.300 0.123 0.000 1.375 380 P CA -0.354 62.801 63.100 0.092 0.000 0.864 380 P CB 0.202 31.946 31.700 0.073 0.000 0.958 381 F N 4.940 124.889 119.950 -0.003 0.000 2.537 381 F HA -0.053 4.474 4.527 -0.001 0.000 0.402 381 F C -0.597 175.209 175.800 0.010 0.000 1.005 381 F CA 0.165 58.163 58.000 -0.003 0.000 1.203 381 F CB 0.366 39.358 39.000 -0.014 0.000 0.955 381 F HN 0.188 nan 8.300 nan 0.000 0.547 382 L N 7.094 127.981 121.223 -0.561 0.000 2.334 382 L HA 0.619 4.959 4.340 -0.001 0.000 0.276 382 L C -0.233 176.354 176.870 -0.471 0.000 1.014 382 L CA -0.863 53.792 54.840 -0.308 0.000 0.815 382 L CB 1.143 43.095 42.059 -0.178 0.000 1.268 382 L HN 0.783 nan 8.230 nan 0.000 0.428 383 A N 6.427 129.193 122.820 -0.091 0.000 2.553 383 A HA 0.245 4.565 4.320 -0.001 0.000 0.258 383 A C -1.554 175.989 177.584 -0.069 0.000 1.069 383 A CA -0.494 51.545 52.037 0.003 0.000 0.767 383 A CB -0.717 18.323 19.000 0.067 0.000 0.997 383 A HN 0.786 nan 8.150 nan 0.000 0.512 384 P HA -0.223 nan 4.420 nan 0.000 0.219 384 P C 0.998 178.312 177.300 0.023 0.000 1.149 384 P CA 2.000 65.081 63.100 -0.032 0.000 0.835 384 P CB -0.037 31.668 31.700 0.009 0.000 0.778 385 N N -1.355 117.363 118.700 0.030 0.000 2.106 385 N HA -0.146 4.594 4.740 -0.001 0.000 0.188 385 N C 1.609 177.138 175.510 0.031 0.000 1.029 385 N CA 0.841 53.914 53.050 0.038 0.000 0.848 385 N CB -0.374 38.135 38.487 0.038 0.000 1.007 385 N HN 0.099 nan 8.380 nan 0.000 0.423 386 D N 0.584 120.994 120.400 0.017 0.000 2.183 386 D HA -0.073 4.566 4.640 -0.001 0.000 0.203 386 D C 1.896 178.202 176.300 0.010 0.000 0.969 386 D CA 0.384 54.391 54.000 0.010 0.000 0.842 386 D CB 0.138 40.940 40.800 0.004 0.000 0.957 386 D HN 0.104 nan 8.370 nan 0.000 0.484 387 L N 1.094 122.321 121.223 0.007 0.000 2.141 387 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 387 L C 2.313 179.250 176.870 0.111 0.000 1.094 387 L CA 1.583 56.445 54.840 0.037 0.000 0.763 387 L CB -0.548 41.523 42.059 0.020 0.000 0.908 387 L HN -0.043 nan 8.230 nan 0.000 0.437 388 Q N -1.376 118.494 119.800 0.118 0.000 2.079 388 Q HA -0.211 4.129 4.340 -0.001 0.000 0.200 388 Q C 2.146 178.189 176.000 0.072 0.000 0.974 388 Q CA 2.130 58.010 55.803 0.128 0.000 0.840 388 Q CB -0.201 28.616 28.738 0.131 0.000 0.898 388 Q HN 0.595 nan 8.270 nan 0.000 0.430 389 T N -0.745 113.834 114.554 0.042 0.000 2.951 389 T HA -0.075 4.275 4.350 -0.001 0.000 0.268 389 T C 1.817 176.514 174.700 -0.006 0.000 1.073 389 T CA 0.895 63.002 62.100 0.011 0.000 1.134 389 T CB -0.057 68.815 68.868 0.007 0.000 0.884 389 T HN 0.059 nan 8.240 nan 0.000 0.479 390 K N 0.221 120.624 120.400 0.004 0.000 2.155 390 K HA -0.065 4.255 4.320 -0.001 0.000 0.203 390 K C 2.115 178.707 176.600 -0.012 0.000 1.052 390 K CA 1.567 57.843 56.287 -0.017 0.000 0.948 390 K CB -0.629 31.853 32.500 -0.030 0.000 0.728 390 K HN 0.706 nan 8.250 nan 0.000 0.448 391 H N 0.674 119.686 119.070 -0.097 0.000 2.326 391 H HA -0.000 4.555 4.556 -0.001 0.000 0.301 391 H C 1.943 177.210 175.328 -0.102 0.000 1.081 391 H CA 1.809 57.778 56.048 -0.130 0.000 1.334 391 H CB -0.186 29.249 29.762 -0.544 0.000 1.385 391 H HN 0.024 nan 8.280 nan 0.000 0.504 392 L N 0.012 121.030 121.223 -0.342 0.000 2.056 392 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 392 L C 2.763 179.504 176.870 -0.215 0.000 1.078 392 L CA 1.429 56.057 54.840 -0.353 0.000 0.749 392 L CB -0.608 41.359 42.059 -0.154 0.000 0.901 392 L HN 0.396 nan 8.230 nan 0.000 0.433 393 Q N -0.203 119.526 119.800 -0.120 0.000 2.045 393 Q HA -0.254 4.085 4.340 -0.001 0.000 0.206 393 Q C 2.271 178.239 176.000 -0.053 0.000 0.991 393 Q CA 1.557 57.317 55.803 -0.070 0.000 0.851 393 Q CB -0.215 28.496 28.738 -0.046 0.000 0.911 393 Q HN 0.285 nan 8.270 nan 0.000 0.418 394 L N 0.794 122.002 121.223 -0.025 0.000 2.141 394 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 394 L C 2.198 179.155 176.870 0.144 0.000 1.094 394 L CA 1.687 56.575 54.840 0.080 0.000 0.763 394 L CB -0.625 41.484 42.059 0.084 0.000 0.908 394 L HN 0.135 nan 8.230 nan 0.000 0.437 395 K N -0.286 120.082 120.400 -0.054 0.000 2.025 395 K HA -0.225 4.094 4.320 -0.001 0.000 0.207 395 K C 2.109 178.623 176.600 -0.143 0.000 1.049 395 K CA 1.542 57.675 56.287 -0.256 0.000 0.933 395 K CB -0.074 32.102 32.500 -0.540 0.000 0.714 395 K HN 0.334 nan 8.250 nan 0.000 0.438 396 E N 0.683 120.811 120.200 -0.121 0.000 2.058 396 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 396 E C 1.766 178.353 176.600 -0.022 0.000 0.997 396 E CA 1.467 57.826 56.400 -0.068 0.000 0.801 396 E CB 0.045 29.707 29.700 -0.063 0.000 0.746 396 E HN 0.379 nan 8.360 nan 0.000 0.450 397 E N -0.259 119.937 120.200 -0.006 0.000 2.153 397 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 397 E C 2.102 178.726 176.600 0.041 0.000 0.988 397 E CA 1.344 57.754 56.400 0.018 0.000 0.811 397 E CB 0.066 29.779 29.700 0.020 0.000 0.746 397 E HN 0.302 nan 8.360 nan 0.000 0.466 398 S N -0.721 115.010 115.700 0.052 0.000 2.486 398 S HA 0.005 4.475 4.470 -0.001 0.000 0.220 398 S C 2.021 176.668 174.600 0.079 0.000 1.011 398 S CA 0.121 58.368 58.200 0.077 0.000 0.921 398 S CB 0.199 63.467 63.200 0.112 0.000 0.785 398 S HN 0.016 nan 8.310 nan 0.000 0.517 399 V N 2.092 122.024 119.914 0.030 0.000 2.358 399 V HA -0.076 4.043 4.120 -0.001 0.000 0.246 399 V C 2.686 178.849 176.094 0.116 0.000 1.047 399 V CA 1.872 64.207 62.300 0.058 0.000 1.035 399 V CB -0.620 31.195 31.823 -0.013 0.000 0.658 399 V HN 0.458 nan 8.190 nan 0.000 0.452 400 K N -0.441 119.999 120.400 0.066 0.000 2.057 400 K HA -0.193 4.127 4.320 -0.001 0.000 0.207 400 K C 2.091 178.731 176.600 0.068 0.000 1.049 400 K CA 1.456 57.778 56.287 0.058 0.000 0.931 400 K CB -0.351 32.166 32.500 0.030 0.000 0.714 400 K HN 0.293 nan 8.250 nan 0.000 0.440 401 L N 0.544 121.813 121.223 0.077 0.000 2.042 401 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 401 L C 1.958 178.882 176.870 0.089 0.000 1.076 401 L CA 1.583 56.466 54.840 0.072 0.000 0.749 401 L CB -0.524 41.583 42.059 0.080 0.000 0.893 401 L HN 0.121 nan 8.230 nan 0.000 0.432 402 F N 0.776 120.729 119.950 0.005 0.000 2.171 402 F HA -0.079 4.448 4.527 -0.001 0.000 0.300 402 F C 1.683 177.488 175.800 0.008 0.000 1.090 402 F CA 0.819 58.823 58.000 0.007 0.000 1.293 402 F CB -0.132 38.872 39.000 0.006 0.000 1.013 402 F HN 0.095 nan 8.300 nan 0.000 0.486 403 R N -0.841 119.682 120.500 0.039 0.000 2.571 403 R HA 0.495 4.835 4.340 -0.001 0.000 0.259 403 R C 1.455 177.710 176.300 -0.076 0.000 1.226 403 R CA -0.015 56.042 56.100 -0.071 0.000 1.157 403 R CB -0.675 29.648 30.300 0.039 0.000 1.220 403 R HN 0.216 nan 8.270 nan 0.000 0.605 404 G N -0.643 108.119 108.800 -0.064 0.000 2.609 404 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.235 404 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.235 404 G C 0.232 175.088 174.900 -0.073 0.000 1.177 404 G CA 0.349 45.420 45.100 -0.049 0.000 0.707 404 G HN 0.620 nan 8.290 nan 0.000 0.513 405 V N 3.066 122.910 119.914 -0.117 0.000 2.715 405 V HA 0.486 4.605 4.120 -0.001 0.000 0.299 405 V C 0.568 176.574 176.094 -0.147 0.000 1.054 405 V CA -0.381 61.841 62.300 -0.131 0.000 1.077 405 V CB 0.853 32.578 31.823 -0.163 0.000 0.972 405 V HN 0.375 nan 8.190 nan 0.000 0.484 406 K N 6.126 126.464 120.400 -0.103 0.000 2.383 406 K HA 0.366 4.686 4.320 -0.001 0.000 0.286 406 K C -0.629 175.913 176.600 -0.097 0.000 1.051 406 K CA -0.070 56.167 56.287 -0.083 0.000 0.974 406 K CB 0.829 33.297 32.500 -0.054 0.000 0.968 406 K HN 0.631 nan 8.250 nan 0.000 0.475 410 G N 0.187 109.070 108.800 0.137 0.000 2.663 410 G HA2 0.012 3.971 3.960 -0.001 0.000 0.686 410 G HA3 0.012 3.971 3.960 -0.001 0.000 0.686 410 G C 0.379 175.383 174.900 0.173 0.000 1.246 410 G CA 0.411 45.578 45.100 0.111 0.000 0.795 410 G HN 0.369 nan 8.290 nan 0.000 0.627 411 E N 0.711 120.984 120.200 0.122 0.000 2.070 411 E HA -0.224 4.126 4.350 -0.001 0.000 0.197 411 E C 2.184 178.874 176.600 0.150 0.000 1.004 411 E CA 2.026 58.501 56.400 0.124 0.000 0.805 411 E CB 0.019 29.769 29.700 0.084 0.000 0.744 411 E HN 0.746 nan 8.360 nan 0.000 0.451 412 E N 0.344 120.632 120.200 0.147 0.000 2.110 412 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 412 E C 1.751 178.468 176.600 0.194 0.000 0.988 412 E CA 1.005 57.489 56.400 0.141 0.000 0.804 412 E CB -0.286 29.487 29.700 0.121 0.000 0.745 412 E HN 0.218 nan 8.360 nan 0.000 0.458 413 F N 0.920 120.931 119.950 0.100 0.000 2.163 413 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 413 F C 1.990 177.940 175.800 0.250 0.000 1.094 413 F CA 1.190 59.279 58.000 0.149 0.000 1.290 413 F CB -0.002 39.081 39.000 0.139 0.000 1.017 413 F HN -0.143 nan 8.300 nan 0.000 0.483 414 S N 0.052 115.916 115.700 0.274 0.000 2.461 414 S HA -0.041 4.428 4.470 -0.001 0.000 0.228 414 S C 1.987 176.745 174.600 0.263 0.000 1.005 414 S CA 0.300 58.675 58.200 0.292 0.000 0.942 414 S CB -0.299 63.065 63.200 0.274 0.000 0.776 414 S HN 0.349 nan 8.310 nan 0.000 0.514 415 R N 1.645 122.236 120.500 0.151 0.000 2.083 415 R HA -0.060 4.280 4.340 -0.001 0.000 0.237 415 R C 2.338 178.632 176.300 -0.011 0.000 1.137 415 R CA 1.326 57.474 56.100 0.081 0.000 0.951 415 R CB -0.111 30.220 30.300 0.052 0.000 0.851 415 R HN 0.302 nan 8.270 nan 0.000 0.434 416 R N -1.004 119.442 120.500 -0.091 0.000 2.091 416 R HA -0.193 4.147 4.340 -0.001 0.000 0.238 416 R C 2.174 178.272 176.300 -0.337 0.000 1.136 416 R CA 1.949 57.901 56.100 -0.248 0.000 0.959 416 R CB -0.422 29.649 30.300 -0.383 0.000 0.856 416 R HN 0.372 nan 8.270 nan 0.000 0.437 417 Y N 0.557 120.766 120.300 -0.151 0.000 2.263 417 Y HA -0.151 4.399 4.550 -0.001 0.000 0.292 417 Y C 2.302 177.987 175.900 -0.358 0.000 1.130 417 Y CA 0.940 58.950 58.100 -0.150 0.000 1.179 417 Y CB -0.210 38.267 38.460 0.028 0.000 0.998 417 Y HN 0.037 nan 8.280 nan 0.000 0.532 418 L N 0.028 121.113 121.223 -0.230 0.000 2.042 418 L HA -0.309 4.031 4.340 -0.001 0.000 0.210 418 L C 2.223 178.902 176.870 -0.318 0.000 1.076 418 L CA 1.627 56.168 54.840 -0.498 0.000 0.749 418 L CB -0.326 41.646 42.059 -0.146 0.000 0.893 418 L HN 0.293 nan 8.230 nan 0.000 0.432 419 Q N -0.812 118.869 119.800 -0.199 0.000 2.084 419 Q HA -0.319 4.020 4.340 -0.001 0.000 0.202 419 Q C 2.158 178.055 176.000 -0.173 0.000 0.978 419 Q CA 1.954 57.660 55.803 -0.161 0.000 0.844 419 Q CB -0.240 28.419 28.738 -0.132 0.000 0.898 419 Q HN 0.589 nan 8.270 nan 0.000 0.426 420 Q N 1.087 120.770 119.800 -0.195 0.000 2.077 420 Q HA -0.218 4.121 4.340 -0.001 0.000 0.206 420 Q C 1.936 177.844 176.000 -0.153 0.000 0.989 420 Q CA 1.440 57.150 55.803 -0.156 0.000 0.853 420 Q CB -0.290 28.369 28.738 -0.132 0.000 0.907 420 Q HN 0.348 nan 8.270 nan 0.000 0.418 421 L N 0.354 121.429 121.223 -0.246 0.000 2.141 421 L HA -0.086 4.254 4.340 -0.001 0.000 0.209 421 L C 1.723 178.473 176.870 -0.201 0.000 1.094 421 L CA 1.946 56.636 54.840 -0.249 0.000 0.763 421 L CB -0.353 41.438 42.059 -0.446 0.000 0.908 421 L HN 0.305 nan 8.230 nan 0.000 0.437 422 E N -1.309 118.772 120.200 -0.197 0.000 2.051 422 E HA -0.161 4.188 4.350 -0.001 0.000 0.189 422 E C 2.225 178.766 176.600 -0.100 0.000 0.979 422 E CA 1.028 57.337 56.400 -0.153 0.000 0.803 422 E CB -0.155 29.465 29.700 -0.134 0.000 0.761 422 E HN 0.493 nan 8.360 nan 0.000 0.451 423 S N 0.720 116.366 115.700 -0.090 0.000 2.359 423 S HA -0.261 4.208 4.470 -0.001 0.000 0.223 423 S C 1.841 176.418 174.600 -0.038 0.000 1.039 423 S CA 1.640 59.806 58.200 -0.057 0.000 1.042 423 S CB -0.153 63.008 63.200 -0.065 0.000 0.915 423 S HN 0.223 nan 8.310 nan 0.000 0.439 424 E N -0.129 120.041 120.200 -0.049 0.000 2.152 424 E HA 0.001 4.351 4.350 -0.001 0.000 0.192 424 E C 2.058 178.654 176.600 -0.006 0.000 0.983 424 E CA 0.968 57.356 56.400 -0.020 0.000 0.818 424 E CB -0.125 29.565 29.700 -0.017 0.000 0.758 424 E HN 0.543 nan 8.360 nan 0.000 0.467 425 I N 1.268 121.797 120.570 -0.068 0.000 2.353 425 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 425 I C 1.716 177.837 176.117 0.008 0.000 1.119 425 I CA 0.794 62.010 61.300 -0.141 0.000 1.417 425 I CB -0.029 37.713 38.000 -0.430 0.000 1.078 425 I HN 0.035 nan 8.210 nan 0.000 0.421 426 D N 0.775 121.202 120.400 0.045 0.000 2.097 426 D HA -0.210 4.430 4.640 -0.001 0.000 0.195 426 D C 2.050 178.437 176.300 0.145 0.000 0.989 426 D CA 1.285 55.373 54.000 0.146 0.000 0.827 426 D CB -0.215 40.638 40.800 0.088 0.000 0.966 426 D HN 0.347 nan 8.370 nan 0.000 0.456 427 E N 0.143 120.389 120.200 0.077 0.000 2.085 427 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 427 E C 2.185 178.835 176.600 0.084 0.000 0.994 427 E CA 0.281 56.714 56.400 0.054 0.000 0.801 427 E CB -0.147 29.569 29.700 0.027 0.000 0.743 427 E HN 0.190 nan 8.360 nan 0.000 0.453 428 L N 0.293 121.600 121.223 0.140 0.000 2.465 428 L HA -0.136 4.204 4.340 -0.001 0.000 0.224 428 L C 1.953 179.062 176.870 0.398 0.000 1.145 428 L CA 0.672 55.645 54.840 0.222 0.000 0.834 428 L CB -0.035 42.190 42.059 0.276 0.000 0.944 428 L HN 0.198 nan 8.230 nan 0.000 0.451 429 Y N -1.060 119.364 120.300 0.206 0.000 2.479 429 Y HA 0.008 4.557 4.550 -0.001 0.000 0.283 429 Y C 2.146 178.099 175.900 0.088 0.000 1.109 429 Y CA 0.788 59.005 58.100 0.194 0.000 1.239 429 Y CB 0.163 38.591 38.460 -0.054 0.000 1.108 429 Y HN 0.026 nan 8.280 nan 0.000 0.548 430 I N 1.145 121.618 120.570 -0.161 0.000 2.208 430 I HA -0.353 3.817 4.170 -0.001 0.000 0.245 430 I C 2.610 178.628 176.117 -0.165 0.000 1.097 430 I CA 1.968 63.119 61.300 -0.248 0.000 1.363 430 I CB -0.416 37.517 38.000 -0.111 0.000 1.051 430 I HN 0.427 nan 8.210 nan 0.000 0.413 431 Q N 0.543 120.293 119.800 -0.083 0.000 2.135 431 Q HA -0.264 4.075 4.340 -0.001 0.000 0.204 431 Q C 2.114 178.055 176.000 -0.099 0.000 0.981 431 Q CA 1.848 57.591 55.803 -0.101 0.000 0.856 431 Q CB -0.337 28.320 28.738 -0.135 0.000 0.902 431 Q HN 0.557 nan 8.270 nan 0.000 0.425 432 Y N 0.788 121.049 120.300 -0.066 0.000 2.509 432 Y HA -0.100 4.449 4.550 -0.001 0.000 0.293 432 Y C 2.126 177.978 175.900 -0.080 0.000 1.133 432 Y CA 0.876 58.961 58.100 -0.025 0.000 1.283 432 Y CB 0.163 38.662 38.460 0.065 0.000 1.001 432 Y HN 0.381 nan 8.280 nan 0.000 0.555 433 I N -2.852 117.670 120.570 -0.081 0.000 2.703 433 I HA -0.046 4.124 4.170 -0.001 0.000 0.259 433 I C 1.997 178.081 176.117 -0.054 0.000 1.151 433 I CA 0.724 61.943 61.300 -0.134 0.000 1.470 433 I CB -0.161 37.665 38.000 -0.289 0.000 1.112 433 I HN -0.192 nan 8.210 nan 0.000 0.437 434 K N 1.267 121.646 120.400 -0.036 0.000 1.978 434 K HA -0.248 4.072 4.320 -0.001 0.000 0.214 434 K C 2.248 178.878 176.600 0.050 0.000 1.049 434 K CA 2.194 58.482 56.287 0.002 0.000 0.939 434 K CB -0.957 31.541 32.500 -0.004 0.000 0.721 434 K HN 0.444 nan 8.250 nan 0.000 0.441 435 H N -0.153 118.901 119.070 -0.026 0.000 2.496 435 H HA -0.118 4.438 4.556 -0.001 0.000 0.296 435 H C 1.618 176.966 175.328 0.034 0.000 1.107 435 H CA 1.884 57.932 56.048 0.000 0.000 1.263 435 H CB -0.076 29.675 29.762 -0.017 0.000 1.369 435 H HN 0.231 nan 8.280 nan 0.000 0.541 436 N N -0.291 118.426 118.700 0.028 0.000 2.336 436 N HA -0.110 4.629 4.740 -0.001 0.000 0.177 436 N C 1.302 176.799 175.510 -0.022 0.000 1.018 436 N CA 1.029 54.035 53.050 -0.074 0.000 0.878 436 N CB -0.131 38.264 38.487 -0.154 0.000 0.997 436 N HN 0.525 nan 8.380 nan 0.000 0.433 437 D N -0.094 120.341 120.400 0.058 0.000 2.378 437 D HA -0.066 4.573 4.640 -0.001 0.000 0.222 437 D C 0.360 176.821 176.300 0.269 0.000 0.980 437 D CA 0.169 54.331 54.000 0.271 0.000 0.907 437 D CB -0.635 40.255 40.800 0.149 0.000 0.899 437 D HN 0.272 nan 8.370 nan 0.000 0.527 438 S N 0.000 115.786 115.700 0.143 0.000 2.498 438 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 438 S CA 0.000 58.236 58.200 0.060 0.000 1.107 438 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 438 S HN 0.000 nan 8.310 nan 0.000 0.517