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 2f2s_1_B DATA FIRST_RESID 33 DATA SEQUENCE SGLVPRGSEV VIVSATRTPI GSFLGSLSLL PATKLGSIAI QGAIEKAGIP DATA SEQUENCE KEEVKEAYMG NVLQGGEGQA PTRQAVLGAG LPISTPCTTI NKVXASGMKA DATA SEQUENCE IMMASQSLMC GHQDVMVAGG MESMSNVPYV MNRGSTPYGG VKLEDLIVKD DATA SEQUENCE GLTDVYNKIH MGSCAENTAK KLNIARNEQD AYAINSYTRS KAAWEAGKFG DATA SEQUENCE NEVIPVTXXX XXXXXXVVKE DEEYKRVDFS KVPKLKTVFQ KENGTVTAAN DATA SEQUENCE ASTLNDGAAA LVLMTADAAK RLNVTPLARI VAFADAAVEP IDFPIAPVYA DATA SEQUENCE ASMVLKDVGL KKEDIAMWEV NEAFSLVVLA NIKMLEIDPQ KVNINGGAVS DATA SEQUENCE LGHPIGMSGA RIVGHLTHAL KQGEYGLASI CNGGGGASAM LIQKL 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 33 S HA 0.000 nan 4.470 nan 0.000 0.327 33 S C 0.000 174.597 174.600 -0.005 0.000 1.055 33 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 33 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 34 G N 0.928 109.726 108.800 -0.005 0.000 2.155 34 G HA2 -0.251 3.715 3.960 0.010 0.000 0.257 34 G HA3 -0.251 3.715 3.960 0.010 0.000 0.257 34 G C -0.035 174.862 174.900 -0.005 0.000 0.983 34 G CA -0.074 45.024 45.100 -0.004 0.000 0.676 34 G HN 0.541 nan 8.290 nan 0.000 0.528 35 L N 0.418 121.638 121.223 -0.006 0.000 2.525 35 L HA 0.346 4.692 4.340 0.010 0.000 0.278 35 L C 1.459 178.325 176.870 -0.007 0.000 1.218 35 L CA -0.053 54.783 54.840 -0.007 0.000 0.878 35 L CB 0.939 42.993 42.059 -0.008 0.000 1.127 35 L HN 0.170 nan 8.230 nan 0.000 0.492 36 V N 7.029 126.939 119.914 -0.007 0.000 2.557 36 V HA 0.122 4.248 4.120 0.010 0.000 0.301 36 V C -1.344 174.745 176.094 -0.008 0.000 1.026 36 V CA -1.206 61.090 62.300 -0.006 0.000 1.137 36 V CB 0.498 32.317 31.823 -0.006 0.000 0.917 36 V HN 0.847 nan 8.190 nan 0.000 0.484 37 P HA 0.195 nan 4.420 nan 0.000 0.271 37 P C -0.574 176.720 177.300 -0.010 0.000 1.233 37 P CA -0.323 62.772 63.100 -0.009 0.000 0.789 37 P CB 0.504 32.199 31.700 -0.007 0.000 0.951 38 R N 0.105 120.597 120.500 -0.012 0.000 2.543 38 R HA 0.376 4.722 4.340 0.010 0.000 0.277 38 R C 1.092 177.385 176.300 -0.012 0.000 1.074 38 R CA -0.229 55.863 56.100 -0.015 0.000 1.076 38 R CB 0.226 30.515 30.300 -0.019 0.000 0.993 38 R HN 0.622 nan 8.270 nan 0.000 0.459 39 G N 0.747 109.540 108.800 -0.012 0.000 2.699 39 G HA2 -0.067 3.899 3.960 0.010 0.000 0.246 39 G HA3 -0.067 3.899 3.960 0.010 0.000 0.246 39 G C -0.039 174.857 174.900 -0.007 0.000 1.219 39 G CA -0.449 44.645 45.100 -0.009 0.000 0.866 39 G HN 0.494 nan 8.290 nan 0.000 0.572 40 S N -0.371 115.326 115.700 -0.005 0.000 2.561 40 S HA 0.010 4.487 4.470 0.010 0.000 0.294 40 S C 0.721 175.322 174.600 0.003 0.000 1.294 40 S CA 0.094 58.293 58.200 -0.002 0.000 1.055 40 S CB 0.048 63.246 63.200 -0.003 0.000 0.819 40 S HN 0.529 nan 8.310 nan 0.000 0.503 41 E N 1.817 122.020 120.200 0.006 0.000 2.392 41 E HA 0.221 4.577 4.350 0.010 0.000 0.256 41 E C -0.427 176.184 176.600 0.019 0.000 1.145 41 E CA -0.407 56.004 56.400 0.017 0.000 0.929 41 E CB 0.594 30.306 29.700 0.019 0.000 0.998 41 E HN 0.445 nan 8.360 nan 0.000 0.442 42 V N 2.321 122.258 119.914 0.037 0.000 2.583 42 V HA 0.168 4.294 4.120 0.010 0.000 0.287 42 V C -0.067 176.038 176.094 0.018 0.000 1.051 42 V CA -0.335 61.984 62.300 0.031 0.000 1.010 42 V CB 0.965 32.821 31.823 0.055 0.000 0.988 42 V HN 0.446 nan 8.190 nan 0.000 0.478 43 V N 3.803 123.717 119.914 0.001 0.000 2.667 43 V HA 0.650 4.776 4.120 0.010 0.000 0.308 43 V C -0.380 175.701 176.094 -0.022 0.000 1.048 43 V CA -0.865 61.428 62.300 -0.012 0.000 0.928 43 V CB 1.800 33.612 31.823 -0.018 0.000 1.004 43 V HN 0.631 nan 8.190 nan 0.000 0.444 44 I N 3.846 124.395 120.570 -0.034 0.000 2.312 44 I HA 0.283 4.459 4.170 0.010 0.000 0.291 44 I C 0.833 176.919 176.117 -0.051 0.000 1.031 44 I CA -0.268 61.004 61.300 -0.047 0.000 1.293 44 I CB 1.639 39.599 38.000 -0.067 0.000 1.403 44 I HN 0.515 nan 8.210 nan 0.000 0.484 45 V N 4.070 123.962 119.914 -0.037 0.000 2.949 45 V HA 0.034 4.160 4.120 0.010 0.000 0.245 45 V C 0.777 176.862 176.094 -0.016 0.000 1.086 45 V CA 0.870 63.154 62.300 -0.026 0.000 1.097 45 V CB 0.181 31.994 31.823 -0.016 0.000 0.762 45 V HN 0.877 nan 8.190 nan 0.000 0.470 46 S N -0.889 114.803 115.700 -0.012 0.000 2.638 46 S HA 0.867 5.343 4.470 0.010 0.000 0.274 46 S C -0.885 173.719 174.600 0.006 0.000 1.157 46 S CA -0.136 58.074 58.200 0.017 0.000 0.826 46 S CB 2.519 65.745 63.200 0.043 0.000 1.139 46 S HN 0.814 nan 8.310 nan 0.000 0.474 47 A N 1.206 124.068 122.820 0.069 0.000 2.550 47 A HA 0.746 5.072 4.320 0.010 0.000 0.282 47 A C -0.293 177.432 177.584 0.236 0.000 1.071 47 A CA -0.126 51.962 52.037 0.086 0.000 0.838 47 A CB 0.620 19.590 19.000 -0.049 0.000 1.361 47 A HN 1.749 nan 8.150 nan 0.000 0.408 48 T N -0.242 114.398 114.554 0.144 0.000 2.887 48 T HA 0.945 5.301 4.350 0.010 0.000 0.292 48 T C -0.490 174.269 174.700 0.099 0.000 1.087 48 T CA -0.782 61.396 62.100 0.131 0.000 1.009 48 T CB 1.821 70.743 68.868 0.091 0.000 1.203 48 T HN 1.487 nan 8.240 nan 0.000 0.518 49 R N -0.598 119.955 120.500 0.088 0.000 2.629 49 R HA 0.595 4.941 4.340 0.010 0.000 0.266 49 R C -0.432 175.910 176.300 0.071 0.000 1.051 49 R CA -0.907 55.237 56.100 0.074 0.000 0.895 49 R CB 0.599 30.943 30.300 0.073 0.000 1.246 49 R HN 0.877 nan 8.270 nan 0.000 0.459 50 T N -0.285 114.306 114.554 0.061 0.000 2.795 50 T HA 0.270 4.626 4.350 0.010 0.000 0.314 50 T C -1.968 172.776 174.700 0.074 0.000 1.069 50 T CA -1.004 61.134 62.100 0.062 0.000 1.071 50 T CB 0.391 69.286 68.868 0.046 0.000 0.988 50 T HN 0.399 nan 8.240 nan 0.000 0.543 51 P HA 0.253 nan 4.420 nan 0.000 0.269 51 P C -0.476 176.855 177.300 0.052 0.000 1.217 51 P CA -0.278 62.875 63.100 0.088 0.000 0.783 51 P CB 0.211 31.940 31.700 0.047 0.000 0.898 52 I N 1.064 121.663 120.570 0.048 0.000 2.304 52 I HA 0.307 4.483 4.170 0.010 0.000 0.291 52 I C 1.182 177.315 176.117 0.026 0.000 1.018 52 I CA -0.093 61.231 61.300 0.040 0.000 1.260 52 I CB 0.679 38.706 38.000 0.045 0.000 1.390 52 I HN 0.305 nan 8.210 nan 0.000 0.475 53 G N 4.041 112.856 108.800 0.025 0.000 2.444 53 G HA2 0.301 4.267 3.960 0.010 0.000 0.268 53 G HA3 0.301 4.267 3.960 0.010 0.000 0.268 53 G C -0.166 174.760 174.900 0.043 0.000 1.203 53 G CA -0.284 44.826 45.100 0.017 0.000 0.835 53 G HN 0.536 nan 8.290 nan 0.000 0.543 54 S N -0.075 115.646 115.700 0.036 0.000 2.585 54 S HA 0.211 4.687 4.470 0.010 0.000 0.273 54 S C 0.051 174.721 174.600 0.116 0.000 1.339 54 S CA -0.429 57.817 58.200 0.077 0.000 1.028 54 S CB 0.469 63.697 63.200 0.048 0.000 0.906 54 S HN 0.414 nan 8.310 nan 0.000 0.528 55 F N 3.625 123.576 119.950 0.001 0.000 2.580 55 F HA 0.022 4.554 4.527 0.008 0.000 0.398 55 F C 1.045 176.844 175.800 -0.002 0.000 1.023 55 F CA 0.040 58.040 58.000 0.000 0.000 1.188 55 F CB -0.785 38.220 39.000 0.007 0.000 1.005 55 F HN 0.537 nan 8.300 nan 0.000 0.546 56 L N 4.297 125.211 121.223 -0.515 0.000 3.976 56 L HA -0.312 4.034 4.340 0.010 0.000 0.418 56 L C 1.039 177.809 176.870 -0.166 0.000 1.177 56 L CA 0.490 55.096 54.840 -0.389 0.000 0.968 56 L CB -2.360 39.421 42.059 -0.464 0.000 1.933 56 L HN 0.808 nan 8.230 nan 0.000 0.976 57 G N -0.220 108.523 108.800 -0.094 0.000 3.075 57 G HA2 0.376 4.343 3.960 0.010 0.000 0.156 57 G HA3 0.376 4.343 3.960 0.010 0.000 0.156 57 G C 0.975 175.845 174.900 -0.051 0.000 1.403 57 G CA 0.393 45.461 45.100 -0.054 0.000 1.033 57 G HN 0.317 nan 8.290 nan 0.000 0.589 58 S N -0.828 114.848 115.700 -0.040 0.000 2.515 58 S HA 0.109 4.585 4.470 0.010 0.000 0.231 58 S C 1.695 176.277 174.600 -0.030 0.000 0.987 58 S CA 0.507 58.684 58.200 -0.039 0.000 0.936 58 S CB -0.130 63.043 63.200 -0.045 0.000 0.766 58 S HN 0.263 nan 8.310 nan 0.000 0.528 59 L N 1.879 123.088 121.223 -0.023 0.000 2.808 59 L HA 0.257 4.603 4.340 0.010 0.000 0.246 59 L C 2.185 179.043 176.870 -0.020 0.000 1.153 59 L CA 0.436 55.267 54.840 -0.015 0.000 0.956 59 L CB -0.017 42.042 42.059 -0.001 0.000 1.270 59 L HN 0.439 nan 8.230 nan 0.000 0.528 60 S N -0.114 115.563 115.700 -0.038 0.000 2.469 60 S HA -0.104 4.372 4.470 0.010 0.000 0.238 60 S C 1.689 176.260 174.600 -0.048 0.000 0.998 60 S CA 0.730 58.896 58.200 -0.057 0.000 0.957 60 S CB -0.312 62.823 63.200 -0.108 0.000 0.764 60 S HN 0.462 nan 8.310 nan 0.000 0.514 61 L N 0.321 121.521 121.223 -0.037 0.000 2.465 61 L HA 0.279 4.625 4.340 0.010 0.000 0.224 61 L C 0.313 177.172 176.870 -0.018 0.000 1.145 61 L CA 0.372 55.195 54.840 -0.028 0.000 0.834 61 L CB -0.250 41.794 42.059 -0.025 0.000 0.944 61 L HN 0.298 nan 8.230 nan 0.000 0.451 62 L N 1.182 122.397 121.223 -0.014 0.000 2.307 62 L HA 0.399 4.745 4.340 0.010 0.000 0.284 62 L C -2.134 174.734 176.870 -0.003 0.000 1.023 62 L CA -2.066 52.771 54.840 -0.006 0.000 0.810 62 L CB 1.266 43.324 42.059 -0.001 0.000 1.231 62 L HN -0.219 nan 8.230 nan 0.000 0.423 63 P HA 0.052 nan 4.420 nan 0.000 0.272 63 P C 0.338 177.642 177.300 0.006 0.000 1.230 63 P CA -0.283 62.818 63.100 0.001 0.000 0.788 63 P CB 1.202 32.903 31.700 0.002 0.000 0.949 64 A N 2.683 125.508 122.820 0.007 0.000 1.927 64 A HA -0.237 4.089 4.320 0.010 0.000 0.220 64 A C 2.125 179.716 177.584 0.012 0.000 1.185 64 A CA 2.976 55.020 52.037 0.011 0.000 0.639 64 A CB -2.202 16.803 19.000 0.009 0.000 0.820 64 A HN 0.701 nan 8.150 nan 0.000 0.451 65 T N -2.031 112.529 114.554 0.010 0.000 2.759 65 T HA -0.203 4.153 4.350 0.010 0.000 0.269 65 T C 1.825 176.532 174.700 0.012 0.000 1.042 65 T CA 1.841 63.948 62.100 0.012 0.000 1.140 65 T CB -0.236 68.638 68.868 0.010 0.000 0.864 65 T HN 0.403 nan 8.240 nan 0.000 0.455 66 K N 1.188 121.595 120.400 0.010 0.000 2.025 66 K HA 0.076 4.402 4.320 0.010 0.000 0.207 66 K C 2.030 178.638 176.600 0.014 0.000 1.049 66 K CA 1.011 57.304 56.287 0.011 0.000 0.933 66 K CB -0.911 31.594 32.500 0.007 0.000 0.714 66 K HN 0.353 nan 8.250 nan 0.000 0.438 67 L N 0.211 121.444 121.223 0.015 0.000 2.043 67 L HA -0.097 4.249 4.340 0.010 0.000 0.212 67 L C 2.460 179.344 176.870 0.023 0.000 1.075 67 L CA 2.227 57.079 54.840 0.020 0.000 0.752 67 L CB -1.334 40.738 42.059 0.021 0.000 0.891 67 L HN 0.413 nan 8.230 nan 0.000 0.432 68 G N -1.668 107.145 108.800 0.021 0.000 2.418 68 G HA2 -0.225 3.741 3.960 0.010 0.000 0.217 68 G HA3 -0.225 3.741 3.960 0.010 0.000 0.217 68 G C 1.736 176.650 174.900 0.022 0.000 1.158 68 G CA 0.922 46.036 45.100 0.023 0.000 0.771 68 G HN 0.404 nan 8.290 nan 0.000 0.545 69 S N 0.661 116.372 115.700 0.019 0.000 2.365 69 S HA -0.142 4.334 4.470 0.010 0.000 0.225 69 S C 2.279 176.890 174.600 0.019 0.000 1.039 69 S CA 1.295 59.505 58.200 0.017 0.000 1.033 69 S CB -0.291 62.917 63.200 0.014 0.000 0.887 69 S HN 0.394 nan 8.310 nan 0.000 0.447 70 I N 1.528 122.111 120.570 0.021 0.000 2.179 70 I HA -0.240 3.936 4.170 0.010 0.000 0.242 70 I C 2.681 178.816 176.117 0.029 0.000 1.088 70 I CA 1.242 62.556 61.300 0.024 0.000 1.357 70 I CB -0.492 37.523 38.000 0.025 0.000 1.051 70 I HN 0.280 nan 8.210 nan 0.000 0.409 71 A N 0.752 123.591 122.820 0.032 0.000 1.902 71 A HA -0.154 4.172 4.320 0.010 0.000 0.217 71 A C 2.305 179.910 177.584 0.034 0.000 1.181 71 A CA 1.492 53.551 52.037 0.038 0.000 0.623 71 A CB -0.791 18.233 19.000 0.041 0.000 0.818 71 A HN 0.381 nan 8.150 nan 0.000 0.443 72 I N -0.945 119.641 120.570 0.027 0.000 2.202 72 I HA -0.284 3.892 4.170 0.010 0.000 0.242 72 I C 2.805 178.934 176.117 0.019 0.000 1.091 72 I CA 1.728 63.041 61.300 0.021 0.000 1.368 72 I CB -0.351 37.659 38.000 0.016 0.000 1.058 72 I HN 0.492 nan 8.210 nan 0.000 0.410 73 Q N 0.823 120.635 119.800 0.019 0.000 2.096 73 Q HA -0.203 4.143 4.340 0.010 0.000 0.204 73 Q C 2.203 178.216 176.000 0.021 0.000 0.982 73 Q CA 2.067 57.881 55.803 0.018 0.000 0.850 73 Q CB -0.324 28.425 28.738 0.017 0.000 0.901 73 Q HN 0.577 nan 8.270 nan 0.000 0.422 74 G N -0.144 108.672 108.800 0.027 0.000 2.422 74 G HA2 -0.198 3.768 3.960 0.010 0.000 0.218 74 G HA3 -0.198 3.768 3.960 0.010 0.000 0.218 74 G C 1.405 176.326 174.900 0.036 0.000 1.140 74 G CA 0.750 45.869 45.100 0.032 0.000 0.775 74 G HN 0.489 nan 8.290 nan 0.000 0.545 75 A N 1.124 123.966 122.820 0.037 0.000 1.877 75 A HA 0.016 4.342 4.320 0.010 0.000 0.216 75 A C 2.327 179.927 177.584 0.026 0.000 1.186 75 A CA 1.415 53.474 52.037 0.038 0.000 0.620 75 A CB -0.310 18.710 19.000 0.032 0.000 0.822 75 A HN 0.248 nan 8.150 nan 0.000 0.443 76 I N 0.359 120.940 120.570 0.018 0.000 2.127 76 I HA -0.236 3.940 4.170 0.010 0.000 0.241 76 I C 2.359 178.484 176.117 0.014 0.000 1.075 76 I CA 1.544 62.851 61.300 0.012 0.000 1.334 76 I CB -1.803 36.202 38.000 0.008 0.000 1.040 76 I HN 0.469 nan 8.210 nan 0.000 0.405 77 E N 0.572 120.782 120.200 0.017 0.000 2.048 77 E HA -0.259 4.097 4.350 0.010 0.000 0.202 77 E C 2.166 178.778 176.600 0.020 0.000 1.021 77 E CA 1.339 57.749 56.400 0.017 0.000 0.825 77 E CB -0.153 29.558 29.700 0.019 0.000 0.756 77 E HN 0.323 nan 8.360 nan 0.000 0.454 78 K N 0.124 120.541 120.400 0.027 0.000 2.152 78 K HA -0.121 4.205 4.320 0.010 0.000 0.206 78 K C 2.002 178.620 176.600 0.030 0.000 1.048 78 K CA 1.024 57.331 56.287 0.034 0.000 0.933 78 K CB -0.261 32.272 32.500 0.055 0.000 0.721 78 K HN 0.123 nan 8.250 nan 0.000 0.447 79 A N 0.092 122.926 122.820 0.024 0.000 1.930 79 A HA 0.046 4.372 4.320 0.010 0.000 0.217 79 A C 1.385 178.974 177.584 0.009 0.000 1.175 79 A CA 1.646 53.692 52.037 0.014 0.000 0.627 79 A CB -0.384 18.620 19.000 0.008 0.000 0.815 79 A HN 0.395 nan 8.150 nan 0.000 0.443 80 G N -0.645 108.160 108.800 0.009 0.000 2.203 80 G HA2 -0.139 3.827 3.960 0.010 0.000 0.231 80 G HA3 -0.139 3.827 3.960 0.010 0.000 0.231 80 G C 0.012 174.914 174.900 0.003 0.000 1.058 80 G CA 0.225 45.329 45.100 0.006 0.000 0.781 80 G HN 1.525 nan 8.290 nan 0.000 0.496 81 I N -3.004 117.567 120.570 0.003 0.000 2.934 81 I HA 0.822 4.998 4.170 0.010 0.000 0.306 81 I C -2.434 173.683 176.117 0.000 0.000 1.110 81 I CA -3.257 58.043 61.300 0.000 0.000 1.019 81 I CB 1.908 39.906 38.000 -0.003 0.000 1.227 81 I HN -0.116 nan 8.210 nan 0.000 0.434 82 P HA 0.194 nan 4.420 nan 0.000 0.268 82 P C 0.046 177.345 177.300 -0.002 0.000 1.204 82 P CA -0.199 62.901 63.100 -0.001 0.000 0.768 82 P CB 0.702 32.401 31.700 -0.001 0.000 0.842 83 K N 2.296 122.695 120.400 -0.001 0.000 2.107 83 K HA -0.241 4.085 4.320 0.010 0.000 0.211 83 K C 1.643 178.240 176.600 -0.004 0.000 1.049 83 K CA 1.770 58.056 56.287 -0.002 0.000 0.927 83 K CB -0.049 32.451 32.500 0.000 0.000 0.714 83 K HN 0.635 nan 8.250 nan 0.000 0.452 84 E N 0.746 120.944 120.200 -0.004 0.000 2.478 84 E HA -0.175 4.181 4.350 0.010 0.000 0.198 84 E C 1.055 177.651 176.600 -0.007 0.000 1.046 84 E CA 0.903 57.300 56.400 -0.005 0.000 0.870 84 E CB 0.059 29.757 29.700 -0.003 0.000 0.818 84 E HN 0.300 nan 8.360 nan 0.000 0.527 85 E N 0.971 121.167 120.200 -0.008 0.000 2.285 85 E HA 0.030 4.386 4.350 0.010 0.000 0.194 85 E C 0.390 176.981 176.600 -0.015 0.000 0.997 85 E CA 0.140 56.535 56.400 -0.010 0.000 0.845 85 E CB 0.288 29.983 29.700 -0.008 0.000 0.782 85 E HN 0.095 nan 8.360 nan 0.000 0.491 86 V N 3.000 122.903 119.914 -0.018 0.000 2.529 86 V HA -0.049 4.077 4.120 0.010 0.000 0.292 86 V C 1.335 177.410 176.094 -0.031 0.000 1.028 86 V CA 0.481 62.765 62.300 -0.028 0.000 1.074 86 V CB 0.947 32.754 31.823 -0.026 0.000 0.958 86 V HN 0.019 nan 8.190 nan 0.000 0.481 87 K N 3.087 123.461 120.400 -0.043 0.000 2.313 87 K HA 0.292 4.618 4.320 0.010 0.000 0.197 87 K C 0.548 177.116 176.600 -0.053 0.000 1.061 87 K CA 0.409 56.673 56.287 -0.039 0.000 0.980 87 K CB 0.718 33.197 32.500 -0.034 0.000 0.888 87 K HN 0.802 nan 8.250 nan 0.000 0.502 88 E N -0.929 119.215 120.200 -0.092 0.000 2.390 88 E HA 0.557 4.913 4.350 0.010 0.000 0.280 88 E C -1.986 174.497 176.600 -0.196 0.000 0.992 88 E CA -0.589 55.728 56.400 -0.137 0.000 0.790 88 E CB 2.086 31.679 29.700 -0.180 0.000 1.248 88 E HN 0.031 nan 8.360 nan 0.000 0.447 89 A N 2.599 125.322 122.820 -0.161 0.000 2.393 89 A HA 0.687 5.013 4.320 0.010 0.000 0.306 89 A C -1.975 175.619 177.584 0.016 0.000 1.050 89 A CA -0.499 51.472 52.037 -0.110 0.000 0.724 89 A CB 0.824 19.813 19.000 -0.018 0.000 1.248 89 A HN 0.435 nan 8.150 nan 0.000 0.424 90 Y N 1.970 122.267 120.300 -0.004 0.000 2.350 90 Y HA 0.651 5.205 4.550 0.007 0.000 0.338 90 Y C -0.138 175.757 175.900 -0.009 0.000 0.961 90 Y CA -1.821 56.275 58.100 -0.008 0.000 1.100 90 Y CB 1.916 40.367 38.460 -0.014 0.000 1.179 90 Y HN 0.511 nan 8.280 nan 0.000 0.454 91 M N 2.491 122.182 119.600 0.151 0.000 2.259 91 M HA 0.435 4.921 4.480 0.010 0.000 0.304 91 M C 0.426 176.753 176.300 0.046 0.000 1.019 91 M CA -0.841 54.507 55.300 0.080 0.000 0.922 91 M CB 1.828 34.461 32.600 0.055 0.000 1.600 91 M HN 0.778 nan 8.290 nan 0.000 0.433 92 G N 2.367 111.186 108.800 0.032 0.000 2.544 92 G HA2 0.370 4.336 3.960 0.010 0.000 0.242 92 G HA3 0.370 4.336 3.960 0.010 0.000 0.242 92 G C -0.336 174.568 174.900 0.006 0.000 1.247 92 G CA 0.024 45.130 45.100 0.010 0.000 0.840 92 G HN 0.737 nan 8.290 nan 0.000 0.578 93 N N 0.623 119.319 118.700 -0.007 0.000 4.389 93 N HA 0.017 4.763 4.740 0.010 0.000 0.182 93 N C 0.151 175.646 175.510 -0.025 0.000 1.101 93 N CA -0.491 52.552 53.050 -0.011 0.000 1.036 93 N CB 1.041 39.526 38.487 -0.003 0.000 1.596 93 N HN 0.121 nan 8.380 nan 0.000 0.880 94 V N 2.543 122.435 119.914 -0.037 0.000 2.575 94 V HA 0.264 4.390 4.120 0.010 0.000 0.242 94 V C 0.784 176.848 176.094 -0.049 0.000 1.045 94 V CA 0.899 63.169 62.300 -0.050 0.000 1.065 94 V CB -0.104 31.676 31.823 -0.073 0.000 0.717 94 V HN 0.596 nan 8.190 nan 0.000 0.467 95 L N 0.902 122.097 121.223 -0.047 0.000 2.371 95 L HA 0.355 4.701 4.340 0.010 0.000 0.262 95 L C 0.897 177.748 176.870 -0.032 0.000 1.054 95 L CA 0.086 54.898 54.840 -0.046 0.000 0.924 95 L CB 0.975 43.000 42.059 -0.056 0.000 1.295 95 L HN 0.216 nan 8.230 nan 0.000 0.441 96 Q N 1.356 121.140 119.800 -0.027 0.000 2.424 96 Q HA 0.090 4.436 4.340 0.010 0.000 0.204 96 Q C 1.303 177.294 176.000 -0.014 0.000 0.933 96 Q CA 0.038 55.830 55.803 -0.017 0.000 0.929 96 Q CB 0.465 29.194 28.738 -0.015 0.000 1.037 96 Q HN 0.742 nan 8.270 nan 0.000 0.511 97 G N -0.221 108.568 108.800 -0.018 0.000 2.313 97 G HA2 0.296 4.262 3.960 0.010 0.000 0.250 97 G HA3 0.296 4.262 3.960 0.010 0.000 0.250 97 G C 0.822 175.716 174.900 -0.009 0.000 1.281 97 G CA 0.292 45.384 45.100 -0.013 0.000 0.917 97 G HN 0.339 nan 8.290 nan 0.000 0.501 98 G N 1.912 110.710 108.800 -0.003 0.000 2.199 98 G HA2 -0.270 3.696 3.960 0.010 0.000 0.254 98 G HA3 -0.270 3.696 3.960 0.010 0.000 0.254 98 G C 0.922 175.822 174.900 0.001 0.000 0.982 98 G CA 0.600 45.700 45.100 0.001 0.000 0.632 98 G HN 0.679 nan 8.290 nan 0.000 0.529 99 E N 0.642 120.841 120.200 -0.001 0.000 2.427 99 E HA 0.374 4.730 4.350 0.010 0.000 0.196 99 E C 1.604 178.206 176.600 0.002 0.000 1.028 99 E CA 0.460 56.860 56.400 0.001 0.000 0.864 99 E CB 0.084 29.784 29.700 -0.000 0.000 0.813 99 E HN 1.594 nan 8.360 nan 0.000 0.514 100 G N 1.773 110.575 108.800 0.003 0.000 2.728 100 G HA2 -0.303 3.663 3.960 0.010 0.000 0.294 100 G HA3 -0.303 3.663 3.960 0.010 0.000 0.294 100 G C -0.650 174.253 174.900 0.004 0.000 1.342 100 G CA -0.511 44.591 45.100 0.004 0.000 0.866 100 G HN 0.222 nan 8.290 nan 0.000 0.534 101 Q N 0.157 119.960 119.800 0.005 0.000 2.311 101 Q HA 0.479 4.825 4.340 0.010 0.000 0.272 101 Q C 0.986 176.991 176.000 0.007 0.000 1.012 101 Q CA 0.900 56.707 55.803 0.005 0.000 0.891 101 Q CB 0.257 28.998 28.738 0.006 0.000 1.201 101 Q HN 2.487 nan 8.270 nan 0.000 0.391 102 A N 4.792 127.616 122.820 0.008 0.000 2.303 102 A HA -0.134 4.192 4.320 0.010 0.000 0.286 102 A C -1.936 175.656 177.584 0.014 0.000 1.429 102 A CA 0.164 52.208 52.037 0.012 0.000 0.738 102 A CB -1.304 17.704 19.000 0.014 0.000 1.149 102 A HN 0.837 nan 8.150 nan 0.000 0.364 103 P HA -0.184 nan 4.420 nan 0.000 0.216 103 P C 1.797 179.108 177.300 0.018 0.000 1.154 103 P CA 2.143 65.251 63.100 0.012 0.000 0.865 103 P CB -0.014 31.691 31.700 0.009 0.000 0.789 104 T N -1.006 113.564 114.554 0.025 0.000 2.777 104 T HA -0.146 4.210 4.350 0.010 0.000 0.266 104 T C 1.900 176.619 174.700 0.031 0.000 1.040 104 T CA 1.402 63.524 62.100 0.036 0.000 1.141 104 T CB -0.481 68.422 68.868 0.057 0.000 0.868 104 T HN 0.022 nan 8.240 nan 0.000 0.444 105 R N 1.391 121.908 120.500 0.029 0.000 2.083 105 R HA -0.094 4.252 4.340 0.010 0.000 0.237 105 R C 2.418 178.728 176.300 0.017 0.000 1.137 105 R CA 1.694 57.807 56.100 0.023 0.000 0.951 105 R CB -0.462 29.850 30.300 0.021 0.000 0.851 105 R HN 0.488 nan 8.270 nan 0.000 0.434 106 Q N -0.524 119.285 119.800 0.015 0.000 2.045 106 Q HA -0.194 4.152 4.340 0.010 0.000 0.206 106 Q C 2.194 178.202 176.000 0.013 0.000 0.991 106 Q CA 1.980 57.790 55.803 0.012 0.000 0.851 106 Q CB -0.370 28.374 28.738 0.011 0.000 0.911 106 Q HN 0.496 nan 8.270 nan 0.000 0.418 107 A N 0.443 123.272 122.820 0.016 0.000 1.883 107 A HA -0.176 4.150 4.320 0.010 0.000 0.217 107 A C 2.382 179.975 177.584 0.015 0.000 1.186 107 A CA 1.662 53.709 52.037 0.016 0.000 0.624 107 A CB -0.885 18.127 19.000 0.020 0.000 0.822 107 A HN 0.233 nan 8.150 nan 0.000 0.444 108 V N -0.043 119.881 119.914 0.015 0.000 2.295 108 V HA -0.225 3.901 4.120 0.010 0.000 0.246 108 V C 2.523 178.623 176.094 0.009 0.000 1.049 108 V CA 1.963 64.270 62.300 0.012 0.000 1.024 108 V CB -0.577 31.253 31.823 0.012 0.000 0.648 108 V HN 0.572 nan 8.190 nan 0.000 0.447 109 L N 0.051 121.280 121.223 0.010 0.000 2.217 109 L HA 0.015 4.362 4.340 0.010 0.000 0.211 109 L C 2.451 179.326 176.870 0.008 0.000 1.107 109 L CA 1.290 56.135 54.840 0.008 0.000 0.783 109 L CB -0.854 41.210 42.059 0.008 0.000 0.919 109 L HN 0.476 nan 8.230 nan 0.000 0.442 110 G N -0.594 108.211 108.800 0.009 0.000 2.572 110 G HA2 -0.046 3.920 3.960 0.010 0.000 0.216 110 G HA3 -0.046 3.920 3.960 0.010 0.000 0.216 110 G C 1.460 176.365 174.900 0.009 0.000 1.133 110 G CA 0.619 45.724 45.100 0.009 0.000 0.791 110 G HN 0.417 nan 8.290 nan 0.000 0.538 111 A N -0.305 122.521 122.820 0.010 0.000 2.275 111 A HA 0.498 4.824 4.320 0.010 0.000 0.212 111 A C 1.896 179.484 177.584 0.008 0.000 1.201 111 A CA 1.086 53.129 52.037 0.010 0.000 0.843 111 A CB -0.331 18.675 19.000 0.011 0.000 0.873 111 A HN 1.427 nan 8.150 nan 0.000 0.492 112 G N -1.137 107.667 108.800 0.007 0.000 2.160 112 G HA2 -0.189 3.777 3.960 0.010 0.000 0.251 112 G HA3 -0.189 3.777 3.960 0.010 0.000 0.251 112 G C -0.073 174.829 174.900 0.004 0.000 1.008 112 G CA 0.376 45.480 45.100 0.005 0.000 0.724 112 G HN 0.347 nan 8.290 nan 0.000 0.514 113 L N 1.136 122.361 121.223 0.003 0.000 2.456 113 L HA 0.553 4.899 4.340 0.010 0.000 0.257 113 L C -1.287 175.583 176.870 0.000 0.000 1.162 113 L CA -2.003 52.837 54.840 0.001 0.000 0.808 113 L CB 0.191 42.249 42.059 -0.001 0.000 1.136 113 L HN -0.040 nan 8.230 nan 0.000 0.466 114 P HA 0.014 nan 4.420 nan 0.000 0.266 114 P C 0.859 178.159 177.300 0.001 0.000 1.195 114 P CA -0.110 62.990 63.100 -0.001 0.000 0.768 114 P CB 0.232 31.930 31.700 -0.002 0.000 0.838 115 I N 0.607 121.178 120.570 0.002 0.000 2.800 115 I HA -0.203 3.973 4.170 0.010 0.000 0.266 115 I C 1.500 177.618 176.117 0.003 0.000 1.249 115 I CA 1.825 63.127 61.300 0.003 0.000 1.458 115 I CB -1.454 36.548 38.000 0.003 0.000 1.093 115 I HN 0.232 nan 8.210 nan 0.000 0.466 116 S N -0.223 115.478 115.700 0.001 0.000 2.558 116 S HA 0.077 4.553 4.470 0.010 0.000 0.217 116 S C 1.098 175.697 174.600 -0.001 0.000 0.975 116 S CA 0.086 58.286 58.200 0.001 0.000 0.912 116 S CB -1.395 61.805 63.200 -0.001 0.000 0.776 116 S HN 0.644 nan 8.310 nan 0.000 0.526 117 T N 1.655 116.208 114.554 -0.002 0.000 2.729 117 T HA 0.510 4.867 4.350 0.010 0.000 0.296 117 T C -2.946 171.756 174.700 0.003 0.000 0.928 117 T CA -1.972 60.125 62.100 -0.006 0.000 1.045 117 T CB 0.501 69.361 68.868 -0.013 0.000 0.902 117 T HN -0.014 nan 8.240 nan 0.000 0.500 118 P HA 0.345 nan 4.420 nan 0.000 0.268 118 P C -0.721 176.604 177.300 0.042 0.000 1.205 118 P CA -0.530 62.587 63.100 0.027 0.000 0.771 118 P CB 0.362 32.082 31.700 0.034 0.000 0.858 119 C N 2.002 121.342 119.300 0.068 0.000 2.547 119 C HA 0.659 5.125 4.460 0.010 0.000 0.313 119 C C -0.289 174.775 174.990 0.124 0.000 1.191 119 C CA -0.124 58.950 59.018 0.093 0.000 1.474 119 C CB 1.629 29.403 27.740 0.057 0.000 2.081 119 C HN 0.494 nan 8.230 nan 0.000 0.476 120 T N 1.945 116.613 114.554 0.191 0.000 2.916 120 T HA 0.501 4.858 4.350 0.010 0.000 0.298 120 T C -0.516 174.227 174.700 0.072 0.000 1.031 120 T CA -0.309 61.856 62.100 0.110 0.000 0.993 120 T CB 1.726 70.622 68.868 0.046 0.000 1.045 120 T HN 0.624 nan 8.240 nan 0.000 0.454 121 T N 4.016 118.579 114.554 0.014 0.000 2.767 121 T HA 0.511 4.867 4.350 0.010 0.000 0.284 121 T C 0.000 174.677 174.700 -0.038 0.000 0.973 121 T CA -0.693 61.408 62.100 0.001 0.000 0.996 121 T CB 0.336 69.206 68.868 0.004 0.000 0.927 121 T HN 0.313 nan 8.240 nan 0.000 0.456 122 I N 3.704 124.247 120.570 -0.045 0.000 2.437 122 I HA 0.442 4.618 4.170 0.010 0.000 0.298 122 I C 0.218 176.309 176.117 -0.044 0.000 0.984 122 I CA -0.924 60.334 61.300 -0.071 0.000 1.214 122 I CB 1.448 39.397 38.000 -0.084 0.000 1.365 122 I HN 0.575 nan 8.210 nan 0.000 0.469 123 N N 5.073 123.746 118.700 -0.045 0.000 2.577 123 N HA 0.211 4.957 4.740 0.010 0.000 0.275 123 N C -0.734 174.757 175.510 -0.032 0.000 1.091 123 N CA -0.339 52.690 53.050 -0.035 0.000 0.843 123 N CB 1.161 39.627 38.487 -0.034 0.000 1.295 123 N HN 0.604 nan 8.380 nan 0.000 0.530 124 K N 4.147 124.531 120.400 -0.027 0.000 3.202 124 K HA 0.284 4.610 4.320 0.010 0.000 0.206 124 K C -0.561 176.025 176.600 -0.022 0.000 1.142 124 K CA -0.449 55.827 56.287 -0.018 0.000 0.979 124 K CB -0.010 32.484 32.500 -0.009 0.000 0.863 124 K HN 0.369 nan 8.250 nan 0.000 0.479 128 S N 0.472 116.177 115.700 0.008 0.000 2.374 128 S HA -0.105 4.371 4.470 0.010 0.000 0.227 128 S C 2.047 176.649 174.600 0.004 0.000 1.037 128 S CA 2.066 60.264 58.200 -0.003 0.000 1.024 128 S CB -0.427 62.767 63.200 -0.010 0.000 0.861 128 S HN 1.016 nan 8.310 nan 0.000 0.456 129 G N 1.022 109.832 108.800 0.017 0.000 2.418 129 G HA2 -0.213 3.753 3.960 0.010 0.000 0.217 129 G HA3 -0.213 3.753 3.960 0.010 0.000 0.217 129 G C 1.381 176.288 174.900 0.011 0.000 1.158 129 G CA 0.926 46.039 45.100 0.022 0.000 0.771 129 G HN 0.462 nan 8.290 nan 0.000 0.545 130 M N -0.243 119.363 119.600 0.008 0.000 2.200 130 M HA 0.114 4.600 4.480 0.010 0.000 0.265 130 M C 2.434 178.706 176.300 -0.047 0.000 1.066 130 M CA 1.544 56.836 55.300 -0.013 0.000 1.127 130 M CB 0.048 32.652 32.600 0.007 0.000 1.379 130 M HN 0.160 nan 8.290 nan 0.000 0.420 131 K N 0.895 121.276 120.400 -0.031 0.000 2.147 131 K HA -0.006 4.320 4.320 0.010 0.000 0.205 131 K C 1.649 178.213 176.600 -0.060 0.000 1.049 131 K CA 1.667 57.924 56.287 -0.051 0.000 0.936 131 K CB -0.535 31.946 32.500 -0.032 0.000 0.722 131 K HN 0.419 nan 8.250 nan 0.000 0.446 132 A N 0.546 123.353 122.820 -0.022 0.000 1.898 132 A HA -0.079 4.247 4.320 0.010 0.000 0.216 132 A C 2.189 179.813 177.584 0.068 0.000 1.181 132 A CA 1.612 53.675 52.037 0.045 0.000 0.620 132 A CB -0.592 18.453 19.000 0.074 0.000 0.819 132 A HN 0.326 nan 8.150 nan 0.000 0.442 133 I N -0.869 119.688 120.570 -0.021 0.000 2.226 133 I HA -0.306 3.870 4.170 0.010 0.000 0.245 133 I C 2.697 178.690 176.117 -0.207 0.000 1.100 133 I CA 1.567 62.820 61.300 -0.078 0.000 1.374 133 I CB -0.409 37.538 38.000 -0.088 0.000 1.057 133 I HN 0.313 nan 8.210 nan 0.000 0.413 134 M N -0.170 119.216 119.600 -0.355 0.000 2.082 134 M HA -0.274 4.212 4.480 0.010 0.000 0.258 134 M C 2.455 178.539 176.300 -0.359 0.000 1.069 134 M CA 2.130 56.992 55.300 -0.729 0.000 1.102 134 M CB -0.400 31.823 32.600 -0.627 0.000 1.336 134 M HN 0.206 nan 8.290 nan 0.000 0.404 135 M N -0.581 118.961 119.600 -0.098 0.000 2.132 135 M HA -0.121 4.365 4.480 0.010 0.000 0.263 135 M C 2.467 178.916 176.300 0.249 0.000 1.065 135 M CA 1.566 56.907 55.300 0.068 0.000 1.122 135 M CB -0.553 32.038 32.600 -0.015 0.000 1.365 135 M HN 0.389 nan 8.290 nan 0.000 0.411 136 A N -0.142 122.835 122.820 0.262 0.000 1.902 136 A HA -0.150 4.176 4.320 0.010 0.000 0.217 136 A C 2.285 179.884 177.584 0.025 0.000 1.181 136 A CA 2.139 54.225 52.037 0.082 0.000 0.623 136 A CB -0.828 18.145 19.000 -0.045 0.000 0.818 136 A HN 0.434 nan 8.150 nan 0.000 0.443 137 S N -0.152 115.547 115.700 -0.003 0.000 2.359 137 S HA -0.267 4.209 4.470 0.010 0.000 0.223 137 S C 2.097 176.763 174.600 0.109 0.000 1.039 137 S CA 1.798 60.019 58.200 0.036 0.000 1.042 137 S CB -0.438 62.766 63.200 0.008 0.000 0.915 137 S HN 0.724 nan 8.310 nan 0.000 0.439 138 Q N 0.453 120.341 119.800 0.148 0.000 2.135 138 Q HA -0.116 4.230 4.340 0.010 0.000 0.204 138 Q C 2.437 178.481 176.000 0.073 0.000 0.981 138 Q CA 1.542 57.431 55.803 0.145 0.000 0.856 138 Q CB -0.299 28.538 28.738 0.165 0.000 0.902 138 Q HN 0.497 nan 8.270 nan 0.000 0.425 139 S N 0.309 116.066 115.700 0.095 0.000 2.371 139 S HA -0.067 4.409 4.470 0.010 0.000 0.224 139 S C 1.887 176.486 174.600 -0.002 0.000 1.029 139 S CA 0.555 58.799 58.200 0.074 0.000 0.978 139 S CB -0.121 63.156 63.200 0.128 0.000 0.833 139 S HN 0.289 nan 8.310 nan 0.000 0.466 140 L N 0.822 122.048 121.223 0.004 0.000 2.012 140 L HA -0.163 4.183 4.340 0.010 0.000 0.210 140 L C 2.761 179.616 176.870 -0.024 0.000 1.073 140 L CA 1.805 56.640 54.840 -0.009 0.000 0.748 140 L CB -0.553 41.505 42.059 -0.001 0.000 0.891 140 L HN 0.391 nan 8.230 nan 0.000 0.431 141 M N -1.439 118.156 119.600 -0.008 0.000 2.202 141 M HA -0.245 4.241 4.480 0.010 0.000 0.262 141 M C 2.222 178.471 176.300 -0.084 0.000 1.063 141 M CA 1.322 56.609 55.300 -0.021 0.000 1.097 141 M CB -0.576 32.033 32.600 0.016 0.000 1.382 141 M HN 0.375 nan 8.290 nan 0.000 0.413 142 C N -0.018 119.174 119.300 -0.180 0.000 2.539 142 C HA 0.204 4.670 4.460 0.010 0.000 0.268 142 C C 1.822 176.605 174.990 -0.346 0.000 1.395 142 C CA 0.648 59.441 59.018 -0.375 0.000 1.757 142 C CB -1.220 26.031 27.740 -0.816 0.000 1.851 142 C HN 0.860 nan 8.230 nan 0.000 0.545 143 G N -0.235 108.464 108.800 -0.168 0.000 2.143 143 G HA2 -0.274 3.692 3.960 0.010 0.000 0.249 143 G HA3 -0.274 3.692 3.960 0.010 0.000 0.249 143 G C 0.354 175.304 174.900 0.082 0.000 0.981 143 G CA 0.687 45.767 45.100 -0.033 0.000 0.665 143 G HN 0.720 nan 8.290 nan 0.000 0.528 144 H N -0.773 118.306 119.070 0.015 0.000 2.470 144 H HA 0.168 4.729 4.556 0.009 0.000 0.289 144 H C 1.101 176.429 175.328 0.001 0.000 1.033 144 H CA 1.048 57.104 56.048 0.014 0.000 1.331 144 H CB 0.287 30.065 29.762 0.027 0.000 1.414 144 H HN 0.348 nan 8.280 nan 0.000 0.545 145 Q N 0.219 120.081 119.800 0.104 0.000 2.416 145 Q HA 0.045 4.391 4.340 0.010 0.000 0.281 145 Q C -0.328 175.678 176.000 0.011 0.000 1.067 145 Q CA -0.301 55.523 55.803 0.035 0.000 0.809 145 Q CB 2.199 30.934 28.738 -0.006 0.000 1.418 145 Q HN 0.359 nan 8.270 nan 0.000 0.411 146 D N -1.011 119.388 120.400 -0.001 0.000 2.380 146 D HA 0.088 4.734 4.640 0.010 0.000 0.212 146 D C 0.175 176.464 176.300 -0.018 0.000 1.021 146 D CA 0.375 54.371 54.000 -0.007 0.000 0.884 146 D CB 0.856 41.655 40.800 -0.002 0.000 1.001 146 D HN 0.143 nan 8.370 nan 0.000 0.506 147 V N 1.007 120.904 119.914 -0.027 0.000 2.686 147 V HA 0.489 4.615 4.120 0.010 0.000 0.306 147 V C -0.527 175.532 176.094 -0.057 0.000 1.065 147 V CA -0.596 61.683 62.300 -0.035 0.000 0.894 147 V CB 1.986 33.794 31.823 -0.026 0.000 1.004 147 V HN 0.081 nan 8.190 nan 0.000 0.424 148 M N 3.588 123.145 119.600 -0.071 0.000 2.593 148 M HA 0.623 5.109 4.480 0.010 0.000 0.290 148 M C -1.312 174.934 176.300 -0.090 0.000 1.244 148 M CA -0.914 54.319 55.300 -0.111 0.000 0.857 148 M CB 2.765 35.257 32.600 -0.180 0.000 1.738 148 M HN 0.445 nan 8.290 nan 0.000 0.461 149 V N 1.753 121.610 119.914 -0.095 0.000 2.483 149 V HA 0.943 5.069 4.120 0.010 0.000 0.295 149 V C -1.011 175.045 176.094 -0.064 0.000 1.035 149 V CA -0.095 62.170 62.300 -0.059 0.000 0.896 149 V CB 1.329 33.133 31.823 -0.031 0.000 0.986 149 V HN 0.930 nan 8.190 nan 0.000 0.447 150 A N 4.383 127.186 122.820 -0.028 0.000 2.475 150 A HA 1.044 5.370 4.320 0.010 0.000 0.301 150 A C -0.003 177.594 177.584 0.021 0.000 1.059 150 A CA 0.137 52.180 52.037 0.010 0.000 0.710 150 A CB 1.909 20.913 19.000 0.008 0.000 1.288 150 A HN 1.902 nan 8.150 nan 0.000 0.408 151 G N -0.612 108.212 108.800 0.040 0.000 2.435 151 G HA2 0.740 4.706 3.960 0.010 0.000 0.228 151 G HA3 0.740 4.706 3.960 0.010 0.000 0.228 151 G C -0.258 174.665 174.900 0.039 0.000 1.198 151 G CA 0.429 45.549 45.100 0.034 0.000 0.948 151 G HN 2.147 nan 8.290 nan 0.000 0.487 152 G N -0.746 108.076 108.800 0.036 0.000 2.601 152 G HA2 0.727 4.693 3.960 0.010 0.000 0.291 152 G HA3 0.727 4.693 3.960 0.010 0.000 0.291 152 G C -0.830 174.088 174.900 0.030 0.000 1.456 152 G CA 0.164 45.284 45.100 0.032 0.000 0.804 152 G HN 1.627 nan 8.290 nan 0.000 0.499 153 M N -0.520 119.094 119.600 0.023 0.000 2.520 153 M HA 0.934 5.420 4.480 0.010 0.000 0.280 153 M C -1.937 174.369 176.300 0.012 0.000 1.232 153 M CA -0.940 54.372 55.300 0.021 0.000 0.892 153 M CB 2.753 35.366 32.600 0.021 0.000 1.728 153 M HN 0.495 nan 8.290 nan 0.000 0.475 154 E N 0.789 120.997 120.200 0.012 0.000 2.354 154 E HA 0.445 4.801 4.350 0.010 0.000 0.283 154 E C -1.971 174.638 176.600 0.016 0.000 0.938 154 E CA -0.121 56.281 56.400 0.004 0.000 0.777 154 E CB 2.457 32.151 29.700 -0.011 0.000 1.222 154 E HN 0.724 nan 8.360 nan 0.000 0.423 155 S N 5.029 120.739 115.700 0.017 0.000 2.516 155 S HA 0.279 4.755 4.470 0.010 0.000 0.268 155 S C 0.750 175.380 174.600 0.051 0.000 1.251 155 S CA -0.383 57.835 58.200 0.031 0.000 1.153 155 S CB 0.055 63.266 63.200 0.018 0.000 1.009 155 S HN 0.689 nan 8.310 nan 0.000 0.479 156 M N 2.063 121.716 119.600 0.089 0.000 2.296 156 M HA -0.062 4.425 4.480 0.010 0.000 0.265 156 M C 2.201 178.701 176.300 0.333 0.000 1.064 156 M CA 1.079 56.471 55.300 0.153 0.000 1.109 156 M CB -0.464 32.192 32.600 0.094 0.000 1.396 156 M HN 0.581 nan 8.290 nan 0.000 0.430 157 S N 1.233 117.063 115.700 0.217 0.000 2.387 157 S HA -0.161 4.315 4.470 0.010 0.000 0.230 157 S C 1.195 175.769 174.600 -0.043 0.000 1.035 157 S CA 1.637 59.797 58.200 -0.066 0.000 1.014 157 S CB -0.603 62.508 63.200 -0.149 0.000 0.836 157 S HN 0.594 nan 8.310 nan 0.000 0.466 158 N N 0.320 119.022 118.700 0.003 0.000 2.235 158 N HA 0.187 4.933 4.740 0.010 0.000 0.209 158 N C -0.807 174.700 175.510 -0.004 0.000 1.122 158 N CA -0.123 52.922 53.050 -0.008 0.000 0.845 158 N CB 0.576 39.058 38.487 -0.008 0.000 1.004 158 N HN 0.069 nan 8.380 nan 0.000 0.499 159 V N 3.443 123.360 119.914 0.005 0.000 2.529 159 V HA 0.113 4.239 4.120 0.010 0.000 0.292 159 V C -1.526 174.510 176.094 -0.096 0.000 1.028 159 V CA -1.051 61.227 62.300 -0.035 0.000 1.074 159 V CB 0.326 32.127 31.823 -0.037 0.000 0.958 159 V HN 0.158 nan 8.190 nan 0.000 0.481 160 P HA 0.303 nan 4.420 nan 0.000 0.277 160 P C -1.148 176.019 177.300 -0.222 0.000 1.271 160 P CA -0.508 62.539 63.100 -0.088 0.000 0.795 160 P CB 0.640 32.340 31.700 -0.000 0.000 1.101 161 Y N -0.962 119.353 120.300 0.026 0.000 2.320 161 Y HA 0.385 4.942 4.550 0.011 0.000 0.324 161 Y C 0.887 176.795 175.900 0.012 0.000 1.190 161 Y CA -0.357 57.755 58.100 0.021 0.000 1.215 161 Y CB 1.089 39.561 38.460 0.021 0.000 1.221 161 Y HN 0.116 nan 8.280 nan 0.000 0.486 162 V N 1.168 121.181 119.914 0.165 0.000 2.815 162 V HA 0.662 4.788 4.120 0.010 0.000 0.314 162 V C -0.642 175.499 176.094 0.078 0.000 1.064 162 V CA -1.142 61.213 62.300 0.092 0.000 0.952 162 V CB 2.148 33.999 31.823 0.047 0.000 1.020 162 V HN 0.850 nan 8.190 nan 0.000 0.439 163 M N 3.072 122.703 119.600 0.051 0.000 2.263 163 M HA 0.506 4.992 4.480 0.010 0.000 0.295 163 M C -0.742 175.574 176.300 0.026 0.000 1.028 163 M CA -0.384 54.937 55.300 0.036 0.000 0.921 163 M CB 1.723 34.340 32.600 0.029 0.000 1.601 163 M HN 0.991 nan 8.290 nan 0.000 0.440 164 N N 3.542 122.254 118.700 0.021 0.000 2.454 164 N HA 0.107 4.853 4.740 0.010 0.000 0.254 164 N C -0.401 175.118 175.510 0.014 0.000 1.228 164 N CA -0.081 52.978 53.050 0.016 0.000 0.900 164 N CB 0.651 39.147 38.487 0.015 0.000 1.089 164 N HN 0.526 nan 8.380 nan 0.000 0.449 165 R N 1.200 121.707 120.500 0.012 0.000 2.500 165 R HA 0.613 4.959 4.340 0.010 0.000 0.275 165 R C 0.369 176.675 176.300 0.011 0.000 1.051 165 R CA -0.067 56.040 56.100 0.011 0.000 1.088 165 R CB 0.679 30.985 30.300 0.010 0.000 1.063 165 R HN 0.674 nan 8.270 nan 0.000 0.511 166 G N 1.061 109.868 108.800 0.011 0.000 2.337 166 G HA2 -0.152 3.814 3.960 0.010 0.000 0.197 166 G HA3 -0.152 3.814 3.960 0.010 0.000 0.197 166 G C -1.273 173.635 174.900 0.014 0.000 1.238 166 G CA -0.398 44.709 45.100 0.012 0.000 1.119 166 G HN 0.641 nan 8.290 nan 0.000 0.514 167 S N 0.823 116.533 115.700 0.017 0.000 2.562 167 S HA 0.568 5.044 4.470 0.010 0.000 0.275 167 S C 0.805 175.419 174.600 0.023 0.000 1.281 167 S CA 0.409 58.621 58.200 0.020 0.000 1.045 167 S CB 1.083 64.297 63.200 0.023 0.000 0.962 167 S HN 1.510 nan 8.310 nan 0.000 0.503 168 T N 2.414 116.982 114.554 0.024 0.000 2.793 168 T HA 0.232 4.588 4.350 0.010 0.000 0.289 168 T C -2.214 172.510 174.700 0.039 0.000 0.956 168 T CA -1.300 60.814 62.100 0.023 0.000 1.177 168 T CB -0.457 68.421 68.868 0.017 0.000 0.897 168 T HN 0.314 nan 8.240 nan 0.000 0.533 169 P HA 0.117 nan 4.420 nan 0.000 0.276 169 P C -0.358 176.991 177.300 0.081 0.000 1.230 169 P CA -0.672 62.466 63.100 0.063 0.000 0.776 169 P CB 0.347 32.075 31.700 0.047 0.000 0.888 170 Y N 2.213 122.514 120.300 0.002 0.000 2.810 170 Y HA 0.198 4.754 4.550 0.010 0.000 0.332 170 Y C 1.664 177.565 175.900 0.001 0.000 1.243 170 Y CA 2.209 60.310 58.100 0.001 0.000 1.537 170 Y CB -0.160 38.301 38.460 0.001 0.000 1.265 170 Y HN 0.869 nan 8.280 nan 0.000 0.572 171 G N 2.120 110.525 108.800 -0.658 0.000 2.213 171 G HA2 0.122 4.088 3.960 0.010 0.000 0.226 171 G HA3 0.122 4.088 3.960 0.010 0.000 0.226 171 G C 0.257 175.017 174.900 -0.233 0.000 0.992 171 G CA -0.189 44.606 45.100 -0.509 0.000 0.632 171 G HN 2.050 nan 8.290 nan 0.000 0.511 172 G N -2.059 106.646 108.800 -0.158 0.000 2.312 172 G HA2 0.578 4.544 3.960 0.010 0.000 0.347 172 G HA3 0.578 4.544 3.960 0.010 0.000 0.347 172 G C -0.605 174.264 174.900 -0.052 0.000 1.564 172 G CA 0.412 45.454 45.100 -0.097 0.000 0.981 172 G HN 1.930 nan 8.290 nan 0.000 0.678 173 V N -1.201 118.690 119.914 -0.039 0.000 2.555 173 V HA 0.939 5.065 4.120 0.010 0.000 0.302 173 V C -0.128 175.956 176.094 -0.016 0.000 1.038 173 V CA -1.300 60.989 62.300 -0.019 0.000 0.887 173 V CB 1.734 33.549 31.823 -0.013 0.000 0.991 173 V HN 0.925 nan 8.190 nan 0.000 0.434 174 K N 4.338 124.736 120.400 -0.002 0.000 2.201 174 K HA 0.639 4.965 4.320 0.010 0.000 0.278 174 K C -0.978 175.632 176.600 0.017 0.000 1.027 174 K CA -0.427 55.863 56.287 0.006 0.000 0.909 174 K CB 1.160 33.670 32.500 0.016 0.000 1.062 174 K HN 0.896 nan 8.250 nan 0.000 0.465 175 L N 4.464 125.696 121.223 0.016 0.000 2.277 175 L HA 0.321 4.667 4.340 0.010 0.000 0.284 175 L C -0.009 176.938 176.870 0.128 0.000 1.028 175 L CA -0.399 54.471 54.840 0.051 0.000 0.835 175 L CB 1.201 43.251 42.059 -0.016 0.000 1.215 175 L HN 0.621 nan 8.230 nan 0.000 0.425 176 E N 2.000 122.284 120.200 0.139 0.000 2.331 176 E HA 0.040 4.397 4.350 0.010 0.000 0.272 176 E C -0.651 176.085 176.600 0.227 0.000 1.036 176 E CA -0.500 55.992 56.400 0.154 0.000 0.864 176 E CB 1.272 31.018 29.700 0.077 0.000 1.035 176 E HN 0.346 nan 8.360 nan 0.000 0.408 177 D N 3.307 123.824 120.400 0.194 0.000 2.339 177 D HA 0.010 4.656 4.640 0.010 0.000 0.256 177 D C 1.000 177.255 176.300 -0.076 0.000 1.214 177 D CA 0.122 54.105 54.000 -0.027 0.000 0.877 177 D CB 0.813 41.625 40.800 0.020 0.000 1.111 177 D HN 0.452 nan 8.370 nan 0.000 0.478 178 L N 4.213 125.357 121.223 -0.131 0.000 2.127 178 L HA -0.204 4.142 4.340 0.010 0.000 0.211 178 L C 2.277 179.089 176.870 -0.098 0.000 1.089 178 L CA 0.730 55.515 54.840 -0.092 0.000 0.757 178 L CB -0.222 41.788 42.059 -0.082 0.000 0.899 178 L HN 0.566 nan 8.230 nan 0.000 0.434 179 I N -0.952 119.545 120.570 -0.121 0.000 2.099 179 I HA -0.291 3.885 4.170 0.010 0.000 0.239 179 I C 2.478 178.536 176.117 -0.097 0.000 1.066 179 I CA 1.319 62.549 61.300 -0.115 0.000 1.324 179 I CB -0.454 37.463 38.000 -0.139 0.000 1.037 179 I HN 0.005 nan 8.210 nan 0.000 0.401 180 V N 0.906 120.785 119.914 -0.059 0.000 2.255 180 V HA -0.329 3.797 4.120 0.010 0.000 0.247 180 V C 2.528 178.590 176.094 -0.052 0.000 1.051 180 V CA 2.160 64.446 62.300 -0.024 0.000 1.018 180 V CB -0.739 31.111 31.823 0.045 0.000 0.641 180 V HN 0.405 nan 8.190 nan 0.000 0.445 181 K N -0.691 119.683 120.400 -0.043 0.000 2.062 181 K HA -0.172 4.155 4.320 0.010 0.000 0.205 181 K C 1.680 178.236 176.600 -0.074 0.000 1.051 181 K CA 1.818 58.077 56.287 -0.046 0.000 0.941 181 K CB -0.047 32.437 32.500 -0.027 0.000 0.719 181 K HN 0.432 nan 8.250 nan 0.000 0.440 182 D N -1.535 118.817 120.400 -0.080 0.000 2.379 182 D HA 0.056 4.702 4.640 0.010 0.000 0.218 182 D C 1.542 177.778 176.300 -0.107 0.000 1.006 182 D CA 0.709 54.658 54.000 -0.085 0.000 0.893 182 D CB 0.362 41.120 40.800 -0.070 0.000 1.019 182 D HN 0.351 nan 8.370 nan 0.000 0.503 183 G N 0.041 108.768 108.800 -0.121 0.000 2.437 183 G HA2 0.025 3.991 3.960 0.010 0.000 0.212 183 G HA3 0.025 3.991 3.960 0.010 0.000 0.212 183 G C 1.316 176.100 174.900 -0.194 0.000 1.174 183 G CA 0.151 45.160 45.100 -0.151 0.000 0.811 183 G HN 0.219 nan 8.290 nan 0.000 0.537 184 L N 0.547 121.640 121.223 -0.217 0.000 2.966 184 L HA 0.270 4.616 4.340 0.010 0.000 0.262 184 L C 0.032 176.661 176.870 -0.401 0.000 1.165 184 L CA 0.023 54.647 54.840 -0.359 0.000 0.978 184 L CB 1.033 42.828 42.059 -0.441 0.000 1.337 184 L HN -0.061 nan 8.230 nan 0.000 0.563 185 T N 0.031 114.447 114.554 -0.229 0.000 2.749 185 T HA 0.153 4.509 4.350 0.010 0.000 0.287 185 T C -0.469 174.149 174.700 -0.136 0.000 0.970 185 T CA -0.328 61.679 62.100 -0.156 0.000 0.980 185 T CB 1.721 70.536 68.868 -0.088 0.000 0.924 185 T HN -0.030 nan 8.240 nan 0.000 0.456 186 D N 2.564 122.910 120.400 -0.090 0.000 2.417 186 D HA 0.101 4.747 4.640 0.010 0.000 0.250 186 D C 1.238 177.436 176.300 -0.169 0.000 1.166 186 D CA -0.117 53.840 54.000 -0.071 0.000 0.881 186 D CB 0.838 41.672 40.800 0.057 0.000 1.164 186 D HN 0.166 nan 8.370 nan 0.000 0.467 187 V N 4.110 123.787 119.914 -0.394 0.000 2.343 187 V HA -0.278 3.849 4.120 0.010 0.000 0.247 187 V C 1.278 177.056 176.094 -0.527 0.000 1.051 187 V CA 1.629 63.581 62.300 -0.581 0.000 1.036 187 V CB -0.866 30.420 31.823 -0.895 0.000 0.654 187 V HN 0.680 nan 8.190 nan 0.000 0.451 188 Y N -0.249 120.058 120.300 0.012 0.000 2.314 188 Y HA 0.083 4.639 4.550 0.010 0.000 0.294 188 Y C 2.336 178.246 175.900 0.018 0.000 1.119 188 Y CA 0.758 58.867 58.100 0.014 0.000 1.179 188 Y CB -0.454 38.016 38.460 0.016 0.000 1.025 188 Y HN 0.227 nan 8.280 nan 0.000 0.541 189 N N 0.444 119.220 118.700 0.126 0.000 2.373 189 N HA -0.016 4.730 4.740 0.010 0.000 0.181 189 N C -0.196 175.342 175.510 0.046 0.000 1.082 189 N CA 0.329 53.433 53.050 0.089 0.000 0.885 189 N CB 0.090 38.635 38.487 0.098 0.000 0.977 189 N HN 0.222 nan 8.380 nan 0.000 0.462 190 K N 1.131 121.538 120.400 0.012 0.000 3.278 190 K HA -0.170 4.156 4.320 0.010 0.000 0.270 190 K C -0.326 176.294 176.600 0.032 0.000 0.955 190 K CA 0.487 56.776 56.287 0.002 0.000 0.723 190 K CB -1.778 30.724 32.500 0.004 0.000 1.382 190 K HN 0.476 nan 8.250 nan 0.000 0.461 191 I N -4.323 116.272 120.570 0.042 0.000 2.969 191 I HA 0.424 4.600 4.170 0.010 0.000 0.307 191 I C 0.449 176.616 176.117 0.083 0.000 1.149 191 I CA -1.335 60.013 61.300 0.080 0.000 1.008 191 I CB 1.733 39.781 38.000 0.080 0.000 1.232 191 I HN 0.021 nan 8.210 nan 0.000 0.435 192 H N 3.906 123.003 119.070 0.045 0.000 2.771 192 H HA 0.154 4.716 4.556 0.010 0.000 0.364 192 H C 0.726 176.025 175.328 -0.048 0.000 1.133 192 H CA 0.164 56.221 56.048 0.016 0.000 1.423 192 H CB 1.348 31.164 29.762 0.089 0.000 1.425 192 H HN 0.695 nan 8.280 nan 0.000 0.606 193 M N 3.350 122.825 119.600 -0.208 0.000 2.106 193 M HA -0.141 4.345 4.480 0.010 0.000 0.259 193 M C 2.407 178.715 176.300 0.012 0.000 1.068 193 M CA 1.611 56.960 55.300 0.081 0.000 1.100 193 M CB -1.671 30.978 32.600 0.082 0.000 1.351 193 M HN 0.818 nan 8.290 nan 0.000 0.404 194 G N -0.498 108.209 108.800 -0.155 0.000 2.469 194 G HA2 -0.217 3.749 3.960 0.010 0.000 0.219 194 G HA3 -0.217 3.749 3.960 0.010 0.000 0.219 194 G C 1.713 176.260 174.900 -0.589 0.000 1.150 194 G CA 1.381 45.814 45.100 -1.111 0.000 0.763 194 G HN 0.515 nan 8.290 nan 0.000 0.561 195 S N -0.245 115.319 115.700 -0.226 0.000 2.383 195 S HA -0.156 4.320 4.470 0.010 0.000 0.227 195 S C 2.455 176.994 174.600 -0.102 0.000 1.026 195 S CA 1.187 59.355 58.200 -0.054 0.000 0.981 195 S CB -0.447 62.790 63.200 0.062 0.000 0.818 195 S HN 0.575 nan 8.310 nan 0.000 0.472 196 C N 2.072 121.313 119.300 -0.099 0.000 2.429 196 C HA -0.019 4.447 4.460 0.010 0.000 0.277 196 C C 3.072 177.840 174.990 -0.370 0.000 1.262 196 C CA 0.374 59.296 59.018 -0.161 0.000 1.733 196 C CB -1.646 26.097 27.740 0.006 0.000 2.010 196 C HN 0.671 nan 8.230 nan 0.000 0.483 197 A N 0.798 123.316 122.820 -0.503 0.000 1.908 197 A HA -0.200 4.126 4.320 0.010 0.000 0.218 197 A C 2.132 179.517 177.584 -0.333 0.000 1.181 197 A CA 1.784 53.482 52.037 -0.565 0.000 0.627 197 A CB -0.465 17.973 19.000 -0.937 0.000 0.818 197 A HN 0.634 nan 8.150 nan 0.000 0.445 198 E N -0.059 119.997 120.200 -0.241 0.000 2.077 198 E HA -0.196 4.160 4.350 0.010 0.000 0.193 198 E C 1.891 178.426 176.600 -0.108 0.000 0.989 198 E CA 0.943 57.271 56.400 -0.121 0.000 0.800 198 E CB -0.578 29.093 29.700 -0.048 0.000 0.746 198 E HN 0.733 nan 8.360 nan 0.000 0.452 199 N N 0.515 119.143 118.700 -0.121 0.000 2.137 199 N HA -0.146 4.600 4.740 0.010 0.000 0.190 199 N C 1.502 176.942 175.510 -0.118 0.000 1.017 199 N CA 1.690 54.678 53.050 -0.104 0.000 0.859 199 N CB 0.126 38.551 38.487 -0.104 0.000 1.002 199 N HN 0.083 nan 8.380 nan 0.000 0.428 200 T N 0.353 114.807 114.554 -0.167 0.000 2.937 200 T HA 0.131 4.487 4.350 0.010 0.000 0.260 200 T C 1.965 176.595 174.700 -0.117 0.000 1.051 200 T CA 0.820 62.827 62.100 -0.155 0.000 1.141 200 T CB -0.249 68.490 68.868 -0.216 0.000 0.879 200 T HN 0.382 nan 8.240 nan 0.000 0.459 201 A N 2.022 124.774 122.820 -0.113 0.000 1.917 201 A HA -0.192 4.134 4.320 0.010 0.000 0.219 201 A C 2.159 179.709 177.584 -0.056 0.000 1.182 201 A CA 2.287 54.279 52.037 -0.076 0.000 0.633 201 A CB -0.524 18.439 19.000 -0.063 0.000 0.819 201 A HN 0.437 nan 8.150 nan 0.000 0.448 202 K N -0.120 120.247 120.400 -0.055 0.000 2.001 202 K HA -0.128 4.198 4.320 0.010 0.000 0.208 202 K C 2.118 178.693 176.600 -0.041 0.000 1.048 202 K CA 1.780 58.043 56.287 -0.040 0.000 0.932 202 K CB -0.201 32.277 32.500 -0.036 0.000 0.715 202 K HN 0.178 nan 8.250 nan 0.000 0.437 203 K N 0.584 120.953 120.400 -0.051 0.000 2.152 203 K HA -0.086 4.240 4.320 0.010 0.000 0.206 203 K C 1.407 177.980 176.600 -0.044 0.000 1.048 203 K CA 1.511 57.770 56.287 -0.046 0.000 0.933 203 K CB -0.029 32.439 32.500 -0.055 0.000 0.721 203 K HN 0.359 nan 8.250 nan 0.000 0.447 204 L N -0.110 121.082 121.223 -0.052 0.000 2.766 204 L HA 0.146 4.492 4.340 0.010 0.000 0.242 204 L C -0.583 176.261 176.870 -0.043 0.000 1.136 204 L CA -0.239 54.571 54.840 -0.051 0.000 0.933 204 L CB -0.130 41.889 42.059 -0.066 0.000 1.241 204 L HN 0.110 nan 8.230 nan 0.000 0.522 205 N N 1.243 119.922 118.700 -0.036 0.000 2.671 205 N HA -0.193 4.553 4.740 0.010 0.000 0.261 205 N C -0.765 174.729 175.510 -0.026 0.000 1.053 205 N CA 0.431 53.464 53.050 -0.027 0.000 0.732 205 N CB -1.121 37.353 38.487 -0.021 0.000 0.887 205 N HN 0.257 nan 8.380 nan 0.000 0.546 206 I N 0.466 121.018 120.570 -0.030 0.000 2.337 206 I HA 0.468 4.644 4.170 0.010 0.000 0.285 206 I C 0.853 176.965 176.117 -0.009 0.000 1.041 206 I CA -0.477 60.809 61.300 -0.024 0.000 1.199 206 I CB 1.085 39.060 38.000 -0.041 0.000 1.370 206 I HN 0.348 nan 8.210 nan 0.000 0.470 207 A N 6.070 128.892 122.820 0.003 0.000 2.313 207 A HA 0.339 4.665 4.320 0.010 0.000 0.261 207 A C 1.593 179.194 177.584 0.028 0.000 1.090 207 A CA -0.307 51.737 52.037 0.012 0.000 0.807 207 A CB 0.460 19.468 19.000 0.013 0.000 1.055 207 A HN 0.788 nan 8.150 nan 0.000 0.492 208 R N 0.439 120.959 120.500 0.033 0.000 2.139 208 R HA -0.160 4.186 4.340 0.010 0.000 0.243 208 R C 1.659 177.993 176.300 0.057 0.000 1.145 208 R CA 2.051 58.181 56.100 0.050 0.000 0.976 208 R CB -0.603 29.724 30.300 0.045 0.000 0.866 208 R HN 0.908 nan 8.270 nan 0.000 0.449 209 N N 0.110 118.836 118.700 0.043 0.000 2.013 209 N HA -0.182 4.565 4.740 0.010 0.000 0.195 209 N C 1.653 177.196 175.510 0.055 0.000 1.051 209 N CA 1.123 54.199 53.050 0.043 0.000 0.851 209 N CB -0.112 38.392 38.487 0.029 0.000 1.044 209 N HN 0.285 nan 8.380 nan 0.000 0.422 210 E N 1.083 121.314 120.200 0.051 0.000 2.070 210 E HA -0.243 4.114 4.350 0.010 0.000 0.197 210 E C 1.979 178.645 176.600 0.111 0.000 1.004 210 E CA 1.410 57.849 56.400 0.066 0.000 0.805 210 E CB -0.079 29.645 29.700 0.041 0.000 0.744 210 E HN 0.462 nan 8.360 nan 0.000 0.451 211 Q N -0.003 119.859 119.800 0.103 0.000 2.079 211 Q HA -0.152 4.194 4.340 0.010 0.000 0.200 211 Q C 1.860 177.973 176.000 0.188 0.000 0.974 211 Q CA 1.282 57.171 55.803 0.143 0.000 0.840 211 Q CB 0.026 28.833 28.738 0.116 0.000 0.898 211 Q HN 0.195 nan 8.270 nan 0.000 0.430 212 D N 0.337 120.822 120.400 0.142 0.000 2.117 212 D HA -0.090 4.556 4.640 0.010 0.000 0.198 212 D C 1.772 178.144 176.300 0.120 0.000 0.982 212 D CA 1.231 55.315 54.000 0.139 0.000 0.828 212 D CB -0.234 40.627 40.800 0.102 0.000 0.967 212 D HN 0.230 nan 8.370 nan 0.000 0.464 213 A N 0.234 123.109 122.820 0.091 0.000 1.883 213 A HA -0.255 4.071 4.320 0.010 0.000 0.217 213 A C 2.229 179.850 177.584 0.061 0.000 1.186 213 A CA 1.533 53.602 52.037 0.052 0.000 0.624 213 A CB -1.247 17.781 19.000 0.046 0.000 0.822 213 A HN 0.365 nan 8.150 nan 0.000 0.444 214 Y N 0.528 120.853 120.300 0.042 0.000 2.165 214 Y HA -0.160 4.396 4.550 0.009 0.000 0.286 214 Y C 2.661 178.606 175.900 0.076 0.000 1.155 214 Y CA 1.589 59.717 58.100 0.047 0.000 1.164 214 Y CB -0.416 38.070 38.460 0.043 0.000 0.978 214 Y HN 0.326 nan 8.280 nan 0.000 0.513 215 A N 0.174 123.126 122.820 0.219 0.000 1.873 215 A HA -0.159 4.168 4.320 0.010 0.000 0.215 215 A C 2.254 179.988 177.584 0.251 0.000 1.186 215 A CA 1.889 54.074 52.037 0.246 0.000 0.616 215 A CB -1.097 18.104 19.000 0.334 0.000 0.823 215 A HN 0.562 nan 8.150 nan 0.000 0.442 216 I N 0.381 121.062 120.570 0.184 0.000 2.226 216 I HA -0.279 3.897 4.170 0.010 0.000 0.245 216 I C 2.001 178.123 176.117 0.009 0.000 1.100 216 I CA 1.162 62.521 61.300 0.100 0.000 1.374 216 I CB -0.432 37.470 38.000 -0.163 0.000 1.057 216 I HN 0.308 nan 8.210 nan 0.000 0.413 217 N N 0.112 118.744 118.700 -0.112 0.000 2.149 217 N HA -0.198 4.548 4.740 0.010 0.000 0.188 217 N C 1.993 177.392 175.510 -0.185 0.000 1.019 217 N CA 1.660 54.600 53.050 -0.183 0.000 0.857 217 N CB -0.471 37.841 38.487 -0.292 0.000 0.997 217 N HN 0.280 nan 8.380 nan 0.000 0.426 218 S N -0.206 115.341 115.700 -0.254 0.000 2.368 218 S HA -0.082 4.394 4.470 0.010 0.000 0.224 218 S C 1.852 176.414 174.600 -0.064 0.000 1.029 218 S CA 0.661 58.737 58.200 -0.207 0.000 0.988 218 S CB -0.296 62.761 63.200 -0.238 0.000 0.838 218 S HN 0.285 nan 8.310 nan 0.000 0.462 219 Y N 2.231 122.586 120.300 0.091 0.000 2.145 219 Y HA -0.127 4.429 4.550 0.010 0.000 0.286 219 Y C 3.191 179.217 175.900 0.210 0.000 1.145 219 Y CA 1.858 60.085 58.100 0.212 0.000 1.148 219 Y CB -1.180 37.488 38.460 0.347 0.000 0.981 219 Y HN 0.549 nan 8.280 nan 0.000 0.507 220 T N -1.603 113.128 114.554 0.294 0.000 2.777 220 T HA -0.158 4.198 4.350 0.010 0.000 0.266 220 T C 1.929 176.700 174.700 0.117 0.000 1.040 220 T CA 1.266 63.485 62.100 0.198 0.000 1.141 220 T CB -0.344 68.578 68.868 0.090 0.000 0.868 220 T HN 0.251 nan 8.240 nan 0.000 0.444 221 R N 1.072 121.604 120.500 0.054 0.000 2.081 221 R HA -0.012 4.335 4.340 0.010 0.000 0.235 221 R C 3.036 179.355 176.300 0.032 0.000 1.131 221 R CA 1.556 57.668 56.100 0.020 0.000 0.960 221 R CB -0.629 29.660 30.300 -0.019 0.000 0.856 221 R HN 0.406 nan 8.270 nan 0.000 0.436 222 S N 0.938 116.665 115.700 0.045 0.000 2.353 222 S HA -0.182 4.294 4.470 0.010 0.000 0.222 222 S C 1.832 176.394 174.600 -0.064 0.000 1.035 222 S CA 1.270 59.486 58.200 0.027 0.000 1.025 222 S CB -0.159 63.053 63.200 0.021 0.000 0.902 222 S HN 0.309 nan 8.310 nan 0.000 0.440 223 K N 1.181 121.569 120.400 -0.020 0.000 2.032 223 K HA -0.126 4.200 4.320 0.010 0.000 0.209 223 K C 2.282 178.946 176.600 0.107 0.000 1.048 223 K CA 1.312 57.629 56.287 0.050 0.000 0.927 223 K CB -0.411 32.281 32.500 0.321 0.000 0.712 223 K HN 0.301 nan 8.250 nan 0.000 0.441 224 A N 0.980 123.854 122.820 0.090 0.000 1.917 224 A HA -0.172 4.154 4.320 0.010 0.000 0.219 224 A C 2.293 179.882 177.584 0.010 0.000 1.182 224 A CA 2.154 54.226 52.037 0.058 0.000 0.633 224 A CB -0.738 18.285 19.000 0.038 0.000 0.819 224 A HN 0.514 nan 8.150 nan 0.000 0.448 225 A N -2.031 120.768 122.820 -0.035 0.000 1.929 225 A HA -0.079 4.247 4.320 0.010 0.000 0.216 225 A C 1.964 179.425 177.584 -0.205 0.000 1.176 225 A CA 1.163 53.075 52.037 -0.207 0.000 0.628 225 A CB -0.793 17.992 19.000 -0.358 0.000 0.816 225 A HN 0.728 nan 8.150 nan 0.000 0.444 226 W N 0.252 121.550 121.300 -0.003 0.000 2.388 226 W HA -0.075 4.588 4.660 0.005 0.000 0.294 226 W C 2.309 178.861 176.519 0.056 0.000 1.212 226 W CA 1.505 58.901 57.345 0.085 0.000 1.271 226 W CB 0.090 29.516 29.460 -0.058 0.000 1.126 226 W HN 0.437 nan 8.180 nan 0.000 0.535 227 E N -0.551 119.795 120.200 0.244 0.000 2.122 227 E HA -0.073 4.283 4.350 0.010 0.000 0.190 227 E C 2.248 178.904 176.600 0.093 0.000 0.977 227 E CA 0.807 57.316 56.400 0.181 0.000 0.820 227 E CB -0.426 29.369 29.700 0.159 0.000 0.770 227 E HN 0.147 nan 8.360 nan 0.000 0.462 228 A N 0.802 123.640 122.820 0.030 0.000 2.139 228 A HA -0.097 4.229 4.320 0.010 0.000 0.221 228 A C 1.892 179.445 177.584 -0.052 0.000 1.159 228 A CA 1.278 53.298 52.037 -0.028 0.000 0.662 228 A CB -1.021 17.932 19.000 -0.078 0.000 0.796 228 A HN 0.392 nan 8.150 nan 0.000 0.463 229 G N -0.987 107.793 108.800 -0.033 0.000 2.198 229 G HA2 -0.326 3.640 3.960 0.010 0.000 0.260 229 G HA3 -0.326 3.640 3.960 0.010 0.000 0.260 229 G C 0.723 175.492 174.900 -0.217 0.000 1.025 229 G CA 0.788 45.853 45.100 -0.058 0.000 0.769 229 G HN 0.595 nan 8.290 nan 0.000 0.507 230 K N -1.119 119.047 120.400 -0.390 0.000 2.442 230 K HA 0.051 4.377 4.320 0.010 0.000 0.198 230 K C 1.279 177.405 176.600 -0.790 0.000 1.044 230 K CA 1.033 56.974 56.287 -0.576 0.000 0.948 230 K CB -0.108 32.001 32.500 -0.652 0.000 0.762 230 K HN 0.498 nan 8.250 nan 0.000 0.472 231 F N -0.596 119.067 119.950 -0.479 0.000 2.695 231 F HA 0.194 4.728 4.527 0.012 0.000 0.303 231 F C 2.063 177.654 175.800 -0.349 0.000 1.091 231 F CA -0.355 57.324 58.000 -0.535 0.000 1.300 231 F CB -0.219 38.117 39.000 -1.106 0.000 1.071 231 F HN -0.021 nan 8.300 nan 0.000 0.578 232 G N 0.432 109.151 108.800 -0.134 0.000 2.485 232 G HA2 -0.328 3.638 3.960 0.010 0.000 0.221 232 G HA3 -0.328 3.638 3.960 0.010 0.000 0.221 232 G C 1.512 176.354 174.900 -0.097 0.000 1.115 232 G CA 1.343 46.409 45.100 -0.057 0.000 0.751 232 G HN 0.351 nan 8.290 nan 0.000 0.567 233 N N -0.023 118.556 118.700 -0.202 0.000 2.251 233 N HA 0.006 4.752 4.740 0.010 0.000 0.181 233 N C 2.197 177.461 175.510 -0.411 0.000 1.019 233 N CA 1.243 54.076 53.050 -0.361 0.000 0.862 233 N CB -0.096 38.036 38.487 -0.591 0.000 0.992 233 N HN 0.642 nan 8.380 nan 0.000 0.429 234 E N 0.495 120.517 120.200 -0.297 0.000 2.190 234 E HA 0.009 4.365 4.350 0.010 0.000 0.191 234 E C -0.214 176.410 176.600 0.040 0.000 0.978 234 E CA 0.413 56.771 56.400 -0.070 0.000 0.839 234 E CB 0.251 30.054 29.700 0.173 0.000 0.787 234 E HN -0.065 nan 8.360 nan 0.000 0.473 235 V N 3.153 123.100 119.914 0.054 0.000 2.432 235 V HA 0.120 4.246 4.120 0.010 0.000 0.271 235 V C 0.078 176.236 176.094 0.106 0.000 1.046 235 V CA -0.404 61.963 62.300 0.111 0.000 0.945 235 V CB 1.074 33.027 31.823 0.216 0.000 0.992 235 V HN 0.231 nan 8.190 nan 0.000 0.471 236 I N 7.410 128.035 120.570 0.092 0.000 2.307 236 I HA 0.386 4.562 4.170 0.010 0.000 0.289 236 I C -2.191 173.974 176.117 0.080 0.000 1.021 236 I CA -2.998 58.346 61.300 0.073 0.000 1.224 236 I CB 1.137 39.170 38.000 0.056 0.000 1.376 236 I HN 0.394 nan 8.210 nan 0.000 0.470 237 P HA 0.060 nan 4.420 nan 0.000 0.267 237 P C -0.412 176.916 177.300 0.045 0.000 1.200 237 P CA -0.025 63.115 63.100 0.067 0.000 0.772 237 P CB 0.711 32.448 31.700 0.061 0.000 0.855 238 V N 3.314 123.249 119.914 0.034 0.000 2.398 238 V HA 0.544 4.670 4.120 0.010 0.000 0.286 238 V C 0.491 176.595 176.094 0.015 0.000 1.026 238 V CA 0.018 62.333 62.300 0.024 0.000 0.868 238 V CB 1.252 33.087 31.823 0.020 0.000 0.982 238 V HN 0.785 nan 8.190 nan 0.000 0.443 250 V N 5.654 125.561 119.914 -0.010 0.000 2.525 250 V HA 0.470 4.596 4.120 0.010 0.000 0.299 250 V C 0.484 176.575 176.094 -0.004 0.000 1.034 250 V CA -0.584 61.704 62.300 -0.021 0.000 0.863 250 V CB 1.900 33.709 31.823 -0.022 0.000 0.999 250 V HN 0.946 nan 8.190 nan 0.000 0.423 251 K N 2.810 123.198 120.400 -0.021 0.000 2.399 251 K HA 0.427 4.753 4.320 0.010 0.000 0.196 251 K C 0.425 177.021 176.600 -0.008 0.000 1.103 251 K CA -0.140 56.159 56.287 0.019 0.000 0.986 251 K CB 1.571 34.089 32.500 0.031 0.000 0.952 251 K HN 0.631 nan 8.250 nan 0.000 0.541 252 E N 1.555 121.642 120.200 -0.188 0.000 2.356 252 E HA 0.114 4.470 4.350 0.010 0.000 0.275 252 E C -1.405 174.942 176.600 -0.422 0.000 0.904 252 E CA -0.779 55.256 56.400 -0.608 0.000 0.757 252 E CB 1.564 30.731 29.700 -0.888 0.000 1.232 252 E HN -0.024 nan 8.360 nan 0.000 0.442 253 D N 3.124 123.275 120.400 -0.414 0.000 2.570 253 D HA -0.081 4.565 4.640 0.010 0.000 0.243 253 D C 0.670 176.893 176.300 -0.129 0.000 1.171 253 D CA 0.692 54.632 54.000 -0.099 0.000 0.879 253 D CB 0.980 41.864 40.800 0.139 0.000 1.143 253 D HN 0.584 nan 8.370 nan 0.000 0.511 254 E N 2.024 122.163 120.200 -0.103 0.000 2.152 254 E HA -0.198 4.159 4.350 0.010 0.000 0.192 254 E C 1.267 177.790 176.600 -0.128 0.000 0.983 254 E CA 0.634 56.946 56.400 -0.146 0.000 0.818 254 E CB 0.299 29.948 29.700 -0.085 0.000 0.758 254 E HN 0.272 nan 8.360 nan 0.000 0.467 255 E N -0.283 119.916 120.200 -0.002 0.000 2.152 255 E HA -0.186 4.170 4.350 0.010 0.000 0.192 255 E C 1.776 178.467 176.600 0.152 0.000 0.983 255 E CA 1.323 57.766 56.400 0.072 0.000 0.818 255 E CB -0.368 29.398 29.700 0.111 0.000 0.758 255 E HN 0.600 nan 8.360 nan 0.000 0.467 256 Y N -0.333 120.027 120.300 0.100 0.000 2.352 256 Y HA 0.072 4.627 4.550 0.008 0.000 0.292 256 Y C 1.578 177.611 175.900 0.221 0.000 1.136 256 Y CA 0.930 59.170 58.100 0.234 0.000 1.227 256 Y CB -0.213 38.351 38.460 0.172 0.000 0.991 256 Y HN -0.139 nan 8.280 nan 0.000 0.545 257 K N 0.875 120.992 120.400 -0.470 0.000 2.288 257 K HA 0.040 4.366 4.320 0.010 0.000 0.201 257 K C 0.467 176.940 176.600 -0.212 0.000 1.048 257 K CA 0.532 56.590 56.287 -0.381 0.000 0.956 257 K CB -0.059 32.141 32.500 -0.501 0.000 0.746 257 K HN 0.310 nan 8.250 nan 0.000 0.461 258 R N 1.697 122.125 120.500 -0.120 0.000 3.710 258 R HA 0.142 4.488 4.340 0.010 0.000 0.201 258 R C -0.700 175.505 176.300 -0.157 0.000 1.641 258 R CA -0.071 55.969 56.100 -0.101 0.000 1.390 258 R CB 0.246 30.529 30.300 -0.027 0.000 1.341 258 R HN -0.090 nan 8.270 nan 0.000 0.728 259 V N 0.982 120.699 119.914 -0.329 0.000 2.971 259 V HA 0.356 4.482 4.120 0.010 0.000 0.309 259 V C -1.633 174.157 176.094 -0.506 0.000 1.130 259 V CA -0.803 61.164 62.300 -0.555 0.000 0.964 259 V CB 2.619 33.800 31.823 -1.069 0.000 1.029 259 V HN 0.468 nan 8.190 nan 0.000 0.427 260 D N 4.502 124.656 120.400 -0.410 0.000 2.476 260 D HA 0.283 4.929 4.640 0.010 0.000 0.251 260 D C 0.367 176.554 176.300 -0.188 0.000 1.291 260 D CA -0.329 53.471 54.000 -0.332 0.000 0.939 260 D CB 1.258 41.956 40.800 -0.171 0.000 1.221 260 D HN 0.334 nan 8.370 nan 0.000 0.567 261 F N 1.734 121.627 119.950 -0.095 0.000 2.161 261 F HA -0.182 4.351 4.527 0.010 0.000 0.300 261 F C 2.721 178.500 175.800 -0.035 0.000 1.089 261 F CA 1.183 59.145 58.000 -0.064 0.000 1.282 261 F CB -1.064 37.911 39.000 -0.041 0.000 1.010 261 F HN 0.393 nan 8.300 nan 0.000 0.485 262 S N -0.235 115.542 115.700 0.129 0.000 2.399 262 S HA -0.179 4.297 4.470 0.010 0.000 0.231 262 S C 1.849 176.479 174.600 0.051 0.000 1.022 262 S CA 0.977 59.223 58.200 0.076 0.000 0.983 262 S CB -0.534 62.691 63.200 0.042 0.000 0.803 262 S HN 0.407 nan 8.310 nan 0.000 0.480 263 K N 0.761 121.180 120.400 0.032 0.000 2.296 263 K HA 0.144 4.470 4.320 0.010 0.000 0.200 263 K C 1.936 178.559 176.600 0.037 0.000 1.048 263 K CA 0.701 57.000 56.287 0.020 0.000 0.966 263 K CB -0.352 32.145 32.500 -0.006 0.000 0.754 263 K HN 0.236 nan 8.250 nan 0.000 0.466 264 V N 2.254 122.207 119.914 0.064 0.000 2.250 264 V HA -0.225 3.901 4.120 0.010 0.000 0.250 264 V C -1.007 175.128 176.094 0.070 0.000 1.060 264 V CA 1.974 64.324 62.300 0.083 0.000 1.030 264 V CB -1.199 30.701 31.823 0.128 0.000 0.643 264 V HN 0.298 nan 8.190 nan 0.000 0.445 265 P HA -0.025 nan 4.420 nan 0.000 0.245 265 P C 1.024 178.345 177.300 0.035 0.000 1.212 265 P CA 0.980 64.108 63.100 0.047 0.000 0.774 265 P CB -0.050 31.674 31.700 0.040 0.000 0.999 266 K N -0.796 119.624 120.400 0.032 0.000 2.379 266 K HA 0.174 4.500 4.320 0.010 0.000 0.194 266 K C 1.004 177.614 176.600 0.017 0.000 1.031 266 K CA -0.083 56.216 56.287 0.021 0.000 1.037 266 K CB 0.087 32.596 32.500 0.016 0.000 0.824 266 K HN 0.194 nan 8.250 nan 0.000 0.516 267 L N 2.046 123.283 121.223 0.023 0.000 2.467 267 L HA 0.044 4.390 4.340 0.010 0.000 0.270 267 L C 0.469 177.342 176.870 0.006 0.000 1.205 267 L CA 0.112 54.961 54.840 0.014 0.000 0.828 267 L CB 0.213 42.288 42.059 0.027 0.000 1.101 267 L HN 0.040 nan 8.230 nan 0.000 0.479 268 K N 0.377 120.769 120.400 -0.013 0.000 2.237 268 K HA 0.117 4.443 4.320 0.010 0.000 0.270 268 K C 0.121 176.699 176.600 -0.036 0.000 1.015 268 K CA -0.287 55.984 56.287 -0.026 0.000 0.949 268 K CB 0.666 33.139 32.500 -0.044 0.000 0.976 268 K HN 0.607 nan 8.250 nan 0.000 0.472 269 T N -0.317 114.220 114.554 -0.028 0.000 3.185 269 T HA 0.026 4.382 4.350 0.010 0.000 0.287 269 T C 1.107 175.748 174.700 -0.099 0.000 1.051 269 T CA -0.614 61.470 62.100 -0.026 0.000 1.051 269 T CB 0.369 69.247 68.868 0.016 0.000 1.034 269 T HN 0.372 nan 8.240 nan 0.000 0.685 270 V N 2.576 122.348 119.914 -0.237 0.000 2.688 270 V HA -0.067 4.059 4.120 0.010 0.000 0.256 270 V C 0.995 176.729 176.094 -0.600 0.000 1.084 270 V CA 1.658 63.677 62.300 -0.469 0.000 1.103 270 V CB -0.872 30.555 31.823 -0.660 0.000 0.688 270 V HN 0.875 nan 8.190 nan 0.000 0.480 271 F N -0.241 119.688 119.950 -0.034 0.000 2.678 271 F HA 0.443 4.976 4.527 0.009 0.000 0.305 271 F C 0.989 176.779 175.800 -0.017 0.000 1.090 271 F CA -0.090 57.885 58.000 -0.042 0.000 1.272 271 F CB 0.347 39.320 39.000 -0.045 0.000 1.060 271 F HN 0.184 nan 8.300 nan 0.000 0.576 272 Q N 1.382 121.238 119.800 0.093 0.000 2.643 272 Q HA 0.313 4.659 4.340 0.010 0.000 0.225 272 Q C -0.708 175.308 176.000 0.026 0.000 0.786 272 Q CA -0.205 55.636 55.803 0.064 0.000 0.953 272 Q CB 1.130 29.910 28.738 0.070 0.000 1.517 272 Q HN 0.139 nan 8.270 nan 0.000 0.457 273 K N 1.439 121.846 120.400 0.011 0.000 2.416 273 K HA 0.514 4.840 4.320 0.010 0.000 0.283 273 K C 0.206 176.811 176.600 0.008 0.000 1.037 273 K CA 0.952 57.239 56.287 0.001 0.000 0.995 273 K CB -0.011 nan 32.500 nan 0.000 0.938 273 K HN 1.141 nan 8.250 nan 0.000 0.475 274 E N 1.606 121.810 120.200 0.007 0.000 7.486 274 E HA -0.124 4.232 4.350 0.010 0.000 0.266 274 E C 0.410 177.017 176.600 0.012 0.000 0.825 274 E CA 0.795 57.200 56.400 0.008 0.000 1.529 274 E CB -2.675 nan 29.700 nan 0.000 0.910 274 E HN 1.744 nan 8.360 nan 0.000 0.263 275 N N -1.938 116.769 118.700 0.011 0.000 2.936 275 N HA -0.179 4.567 4.740 0.010 0.000 0.236 275 N C 1.098 176.618 175.510 0.016 0.000 0.930 275 N CA 1.543 54.600 53.050 0.012 0.000 0.966 275 N CB -1.043 37.449 38.487 0.009 0.000 1.090 275 N HN 1.925 nan 8.380 nan 0.000 0.592 276 G N -0.165 108.648 108.800 0.022 0.000 2.699 276 G HA2 0.321 4.287 3.960 0.010 0.000 0.246 276 G HA3 0.321 4.287 3.960 0.010 0.000 0.246 276 G C 0.979 175.902 174.900 0.039 0.000 1.219 276 G CA 0.720 45.841 45.100 0.035 0.000 0.866 276 G HN 0.331 nan 8.290 nan 0.000 0.572 277 T N -3.917 110.669 114.554 0.054 0.000 3.010 277 T HA 0.166 4.522 4.350 0.010 0.000 0.253 277 T C 0.519 175.279 174.700 0.100 0.000 0.939 277 T CA -0.013 62.124 62.100 0.060 0.000 0.910 277 T CB 0.059 68.951 68.868 0.040 0.000 1.226 277 T HN 0.299 nan 8.240 nan 0.000 0.508 278 V N 4.046 124.042 119.914 0.138 0.000 2.488 278 V HA 0.609 4.735 4.120 0.010 0.000 0.277 278 V C 0.692 176.926 176.094 0.233 0.000 1.046 278 V CA 0.072 62.517 62.300 0.241 0.000 0.986 278 V CB 0.714 32.731 31.823 0.323 0.000 0.989 278 V HN 0.811 nan 8.190 nan 0.000 0.475 279 T N 1.693 116.381 114.554 0.223 0.000 2.864 279 T HA 0.683 5.039 4.350 0.010 0.000 0.289 279 T C 0.960 175.763 174.700 0.172 0.000 1.082 279 T CA -0.049 62.128 62.100 0.128 0.000 1.009 279 T CB 1.980 70.909 68.868 0.100 0.000 1.234 279 T HN 0.589 nan 8.240 nan 0.000 0.526 280 A N 0.302 123.176 122.820 0.089 0.000 1.969 280 A HA 0.320 4.646 4.320 0.010 0.000 0.218 280 A C 2.492 180.171 177.584 0.159 0.000 1.169 280 A CA 1.803 53.906 52.037 0.110 0.000 0.635 280 A CB -1.459 17.569 19.000 0.047 0.000 0.810 280 A HN 1.280 nan 8.150 nan 0.000 0.445 281 A N 1.303 124.221 122.820 0.162 0.000 1.898 281 A HA -0.162 4.164 4.320 0.010 0.000 0.216 281 A C 1.742 179.504 177.584 0.297 0.000 1.181 281 A CA 1.844 54.014 52.037 0.222 0.000 0.620 281 A CB -0.601 18.503 19.000 0.173 0.000 0.819 281 A HN 0.754 nan 8.150 nan 0.000 0.442 282 N N -0.362 118.494 118.700 0.259 0.000 2.353 282 N HA 0.341 5.087 4.740 0.010 0.000 0.185 282 N C 0.288 175.969 175.510 0.285 0.000 1.098 282 N CA 0.677 53.892 53.050 0.274 0.000 0.872 282 N CB -0.155 38.479 38.487 0.245 0.000 0.970 282 N HN 0.374 nan 8.380 nan 0.000 0.467 283 A N 0.390 123.383 122.820 0.288 0.000 2.295 283 A HA 0.615 4.941 4.320 0.010 0.000 0.318 283 A C 0.503 178.106 177.584 0.032 0.000 1.134 283 A CA -0.439 51.731 52.037 0.223 0.000 0.827 283 A CB 0.392 19.636 19.000 0.405 0.000 1.136 283 A HN 0.445 nan 8.150 nan 0.000 0.493 284 S N 0.866 116.457 115.700 -0.180 0.000 2.572 284 S HA 0.378 4.854 4.470 0.010 0.000 0.267 284 S C 0.529 175.121 174.600 -0.013 0.000 1.361 284 S CA 0.440 58.589 58.200 -0.086 0.000 1.009 284 S CB 0.001 63.151 63.200 -0.083 0.000 0.888 284 S HN 1.496 nan 8.310 nan 0.000 0.553 285 T N -0.579 113.995 114.554 0.033 0.000 2.937 285 T HA 0.630 4.986 4.350 0.010 0.000 0.283 285 T C -0.152 174.543 174.700 -0.008 0.000 1.012 285 T CA -1.188 60.932 62.100 0.033 0.000 0.997 285 T CB 0.334 69.247 68.868 0.074 0.000 1.136 285 T HN 0.605 nan 8.240 nan 0.000 0.551 286 L N 1.872 123.055 121.223 -0.067 0.000 2.275 286 L HA 0.587 4.933 4.340 0.010 0.000 0.288 286 L C -0.324 176.568 176.870 0.036 0.000 1.046 286 L CA -0.755 54.002 54.840 -0.140 0.000 0.805 286 L CB 0.553 42.309 42.059 -0.505 0.000 1.193 286 L HN 0.719 nan 8.230 nan 0.000 0.426 287 N N 0.940 119.677 118.700 0.061 0.000 2.902 287 N HA 0.541 5.287 4.740 0.010 0.000 0.268 287 N C -1.791 173.774 175.510 0.091 0.000 1.450 287 N CA -0.921 52.193 53.050 0.107 0.000 0.819 287 N CB 1.578 40.114 38.487 0.083 0.000 1.540 287 N HN 0.393 nan 8.380 nan 0.000 0.545 288 D N -0.599 119.848 120.400 0.078 0.000 2.498 288 D HA 0.741 5.387 4.640 0.010 0.000 0.247 288 D C -0.354 175.972 176.300 0.044 0.000 1.070 288 D CA -0.307 53.726 54.000 0.055 0.000 0.842 288 D CB 1.809 42.636 40.800 0.045 0.000 1.361 288 D HN 0.671 nan 8.370 nan 0.000 0.484 289 G N -0.597 108.226 108.800 0.038 0.000 2.355 289 G HA2 0.635 4.601 3.960 0.010 0.000 0.296 289 G HA3 0.635 4.601 3.960 0.010 0.000 0.296 289 G C -1.939 172.982 174.900 0.036 0.000 1.507 289 G CA -0.374 44.749 45.100 0.038 0.000 0.823 289 G HN 0.597 nan 8.290 nan 0.000 0.569 290 A N -0.863 121.979 122.820 0.038 0.000 2.539 290 A HA 1.102 5.428 4.320 0.010 0.000 0.296 290 A C -0.338 177.272 177.584 0.043 0.000 1.073 290 A CA 0.088 52.147 52.037 0.037 0.000 0.700 290 A CB 1.719 20.738 19.000 0.032 0.000 1.296 290 A HN 2.553 nan 8.150 nan 0.000 0.405 291 A N 0.065 122.911 122.820 0.044 0.000 2.455 291 A HA 0.949 5.275 4.320 0.010 0.000 0.300 291 A C -0.458 177.153 177.584 0.044 0.000 1.040 291 A CA 0.098 52.165 52.037 0.051 0.000 0.697 291 A CB 1.389 20.421 19.000 0.054 0.000 1.265 291 A HN 2.564 nan 8.150 nan 0.000 0.407 292 A N 1.335 124.182 122.820 0.046 0.000 2.486 292 A HA 0.811 5.137 4.320 0.010 0.000 0.300 292 A C -1.707 175.896 177.584 0.032 0.000 1.048 292 A CA -0.385 51.673 52.037 0.034 0.000 0.696 292 A CB 1.070 20.088 19.000 0.030 0.000 1.278 292 A HN 0.934 nan 8.150 nan 0.000 0.405 293 L N 1.074 122.306 121.223 0.015 0.000 2.381 293 L HA 0.618 4.964 4.340 0.010 0.000 0.268 293 L C -0.412 176.452 176.870 -0.009 0.000 0.997 293 L CA -0.593 54.248 54.840 0.003 0.000 0.818 293 L CB 2.074 44.126 42.059 -0.011 0.000 1.310 293 L HN 0.422 nan 8.230 nan 0.000 0.416 294 V N 3.992 123.899 119.914 -0.011 0.000 2.350 294 V HA 0.459 4.585 4.120 0.010 0.000 0.276 294 V C -0.046 176.033 176.094 -0.026 0.000 1.028 294 V CA -0.431 61.858 62.300 -0.019 0.000 0.860 294 V CB 1.221 33.037 31.823 -0.010 0.000 0.990 294 V HN 0.467 nan 8.190 nan 0.000 0.453 295 L N 5.762 126.965 121.223 -0.034 0.000 2.325 295 L HA 0.725 5.071 4.340 0.010 0.000 0.278 295 L C -0.289 176.562 176.870 -0.031 0.000 1.023 295 L CA -0.364 54.456 54.840 -0.033 0.000 0.811 295 L CB 1.908 43.943 42.059 -0.040 0.000 1.249 295 L HN 0.562 nan 8.230 nan 0.000 0.431 296 M N 1.131 120.718 119.600 -0.022 0.000 2.520 296 M HA 0.314 4.800 4.480 0.010 0.000 0.283 296 M C -0.372 175.921 176.300 -0.012 0.000 1.237 296 M CA -0.526 54.762 55.300 -0.019 0.000 0.885 296 M CB 3.010 35.599 32.600 -0.017 0.000 1.727 296 M HN 0.737 nan 8.290 nan 0.000 0.468 297 T N 0.084 114.632 114.554 -0.010 0.000 2.898 297 T HA 0.409 4.765 4.350 0.010 0.000 0.301 297 T C 1.074 175.770 174.700 -0.007 0.000 1.049 297 T CA 0.001 62.097 62.100 -0.006 0.000 1.095 297 T CB 1.131 69.996 68.868 -0.005 0.000 0.976 297 T HN 0.740 nan 8.240 nan 0.000 0.539 298 A N 1.667 124.484 122.820 -0.006 0.000 1.917 298 A HA -0.145 4.181 4.320 0.010 0.000 0.219 298 A C 2.059 179.639 177.584 -0.007 0.000 1.182 298 A CA 1.906 53.938 52.037 -0.007 0.000 0.633 298 A CB -1.012 17.984 19.000 -0.007 0.000 0.819 298 A HN 0.920 nan 8.150 nan 0.000 0.448 299 D N -0.080 120.316 120.400 -0.006 0.000 2.104 299 D HA -0.077 4.569 4.640 0.010 0.000 0.194 299 D C 2.281 178.578 176.300 -0.005 0.000 0.994 299 D CA 1.703 55.700 54.000 -0.005 0.000 0.830 299 D CB -0.502 40.296 40.800 -0.003 0.000 0.959 299 D HN 0.429 nan 8.370 nan 0.000 0.452 300 A N 0.895 123.711 122.820 -0.006 0.000 1.933 300 A HA -0.035 4.291 4.320 0.010 0.000 0.218 300 A C 2.300 179.879 177.584 -0.008 0.000 1.175 300 A CA 2.185 54.218 52.037 -0.007 0.000 0.628 300 A CB -0.694 18.301 19.000 -0.008 0.000 0.814 300 A HN 0.234 nan 8.150 nan 0.000 0.444 301 A N -0.066 122.749 122.820 -0.009 0.000 1.908 301 A HA -0.185 4.141 4.320 0.010 0.000 0.218 301 A C 2.127 179.706 177.584 -0.008 0.000 1.181 301 A CA 1.848 53.879 52.037 -0.010 0.000 0.627 301 A CB -0.429 18.564 19.000 -0.012 0.000 0.818 301 A HN 0.549 nan 8.150 nan 0.000 0.445 302 K N -0.919 119.476 120.400 -0.008 0.000 2.002 302 K HA -0.161 4.166 4.320 0.010 0.000 0.209 302 K C 2.410 179.007 176.600 -0.005 0.000 1.048 302 K CA 1.483 57.766 56.287 -0.007 0.000 0.930 302 K CB -0.244 32.252 32.500 -0.006 0.000 0.714 302 K HN 0.450 nan 8.250 nan 0.000 0.438 303 R N 1.221 121.718 120.500 -0.005 0.000 2.105 303 R HA -0.110 4.236 4.340 0.010 0.000 0.239 303 R C 1.861 178.158 176.300 -0.004 0.000 1.135 303 R CA 1.265 57.362 56.100 -0.004 0.000 0.967 303 R CB -0.135 30.163 30.300 -0.003 0.000 0.861 303 R HN 0.164 nan 8.270 nan 0.000 0.442 304 L N 0.660 121.881 121.223 -0.005 0.000 2.591 304 L HA 0.124 4.470 4.340 0.010 0.000 0.228 304 L C -0.354 176.514 176.870 -0.004 0.000 1.133 304 L CA 0.075 54.913 54.840 -0.004 0.000 0.880 304 L CB -0.386 41.670 42.059 -0.005 0.000 1.033 304 L HN 0.311 nan 8.230 nan 0.000 0.450 305 N N -0.478 118.219 118.700 -0.005 0.000 2.671 305 N HA -0.158 4.588 4.740 0.010 0.000 0.261 305 N C -0.843 174.664 175.510 -0.005 0.000 1.053 305 N CA -0.003 53.044 53.050 -0.005 0.000 0.732 305 N CB -0.856 37.629 38.487 -0.004 0.000 0.887 305 N HN 0.025 nan 8.380 nan 0.000 0.546 306 V N 0.476 120.386 119.914 -0.006 0.000 2.789 306 V HA 0.595 4.721 4.120 0.010 0.000 0.311 306 V C 0.170 176.259 176.094 -0.009 0.000 1.073 306 V CA -0.450 61.846 62.300 -0.007 0.000 0.921 306 V CB 2.249 34.069 31.823 -0.006 0.000 1.009 306 V HN 0.347 nan 8.190 nan 0.000 0.426 307 T N 3.374 117.923 114.554 -0.010 0.000 2.753 307 T HA 0.577 4.933 4.350 0.010 0.000 0.297 307 T C -2.385 172.304 174.700 -0.018 0.000 0.981 307 T CA -1.738 60.353 62.100 -0.014 0.000 0.956 307 T CB 1.210 70.070 68.868 -0.013 0.000 0.936 307 T HN 0.477 nan 8.240 nan 0.000 0.463 308 P HA 0.189 nan 4.420 nan 0.000 0.268 308 P C 0.935 178.210 177.300 -0.041 0.000 1.204 308 P CA -0.519 62.562 63.100 -0.031 0.000 0.768 308 P CB 1.078 32.759 31.700 -0.032 0.000 0.842 309 L N 1.166 122.357 121.223 -0.052 0.000 2.056 309 L HA 0.027 4.373 4.340 0.010 0.000 0.207 309 L C 1.254 178.070 176.870 -0.089 0.000 1.078 309 L CA 1.527 56.322 54.840 -0.075 0.000 0.749 309 L CB -0.453 41.538 42.059 -0.114 0.000 0.901 309 L HN 0.483 nan 8.230 nan 0.000 0.433 310 A N -0.319 122.450 122.820 -0.084 0.000 2.606 310 A HA 0.623 4.949 4.320 0.010 0.000 0.293 310 A C -0.999 176.551 177.584 -0.058 0.000 1.082 310 A CA -0.783 51.203 52.037 -0.085 0.000 0.685 310 A CB 1.206 20.144 19.000 -0.103 0.000 1.284 310 A HN 0.205 nan 8.150 nan 0.000 0.408 311 R N 1.182 121.651 120.500 -0.051 0.000 2.407 311 R HA 0.719 5.065 4.340 0.010 0.000 0.303 311 R C -1.199 175.105 176.300 0.007 0.000 0.981 311 R CA -0.517 55.572 56.100 -0.019 0.000 0.905 311 R CB 0.869 31.159 30.300 -0.017 0.000 1.099 311 R HN 0.521 nan 8.270 nan 0.000 0.459 312 I N 4.006 124.599 120.570 0.038 0.000 2.379 312 I HA -0.003 4.173 4.170 0.010 0.000 0.290 312 I C 0.939 177.117 176.117 0.102 0.000 1.063 312 I CA -0.329 61.026 61.300 0.091 0.000 1.351 312 I CB 1.550 39.630 38.000 0.133 0.000 1.410 312 I HN 0.586 nan 8.210 nan 0.000 0.505 313 V N 5.946 125.920 119.914 0.100 0.000 2.492 313 V HA 0.310 4.437 4.120 0.010 0.000 0.241 313 V C 0.779 176.882 176.094 0.016 0.000 1.041 313 V CA 1.008 63.350 62.300 0.070 0.000 1.057 313 V CB 0.001 31.890 31.823 0.110 0.000 0.711 313 V HN 0.867 nan 8.190 nan 0.000 0.468 314 A N 0.067 122.907 122.820 0.035 0.000 2.586 314 A HA 0.786 5.112 4.320 0.010 0.000 0.291 314 A C -1.694 175.913 177.584 0.038 0.000 1.062 314 A CA -0.450 51.520 52.037 -0.112 0.000 0.666 314 A CB 1.427 20.364 19.000 -0.104 0.000 1.281 314 A HN 0.581 nan 8.150 nan 0.000 0.421 315 F N -2.485 117.469 119.950 0.008 0.000 2.725 315 F HA 0.908 5.444 4.527 0.013 0.000 0.309 315 F C -0.444 175.369 175.800 0.021 0.000 1.132 315 F CA -0.488 57.521 58.000 0.015 0.000 0.957 315 F CB 1.024 40.036 39.000 0.019 0.000 1.286 315 F HN 1.665 nan 8.300 nan 0.000 0.440 316 A N 0.781 123.757 122.820 0.260 0.000 2.610 316 A HA 0.719 5.045 4.320 0.010 0.000 0.291 316 A C -2.199 175.483 177.584 0.163 0.000 1.086 316 A CA -0.782 51.357 52.037 0.171 0.000 0.677 316 A CB 1.767 20.816 19.000 0.082 0.000 1.278 316 A HN 0.743 nan 8.150 nan 0.000 0.414 317 D N 0.310 120.786 120.400 0.128 0.000 2.350 317 D HA 0.677 5.323 4.640 0.010 0.000 0.245 317 D C -0.234 176.121 176.300 0.092 0.000 1.036 317 D CA 0.203 54.266 54.000 0.105 0.000 0.848 317 D CB 2.122 42.974 40.800 0.087 0.000 1.307 317 D HN 0.854 nan 8.370 nan 0.000 0.469 318 A N 0.592 123.473 122.820 0.101 0.000 2.384 318 A HA 0.900 5.226 4.320 0.010 0.000 0.312 318 A C -1.235 176.400 177.584 0.085 0.000 1.113 318 A CA -0.622 51.473 52.037 0.096 0.000 0.779 318 A CB 1.872 20.967 19.000 0.159 0.000 1.307 318 A HN 0.571 nan 8.150 nan 0.000 0.436 319 A N 0.124 122.975 122.820 0.051 0.000 2.486 319 A HA 0.771 5.097 4.320 0.010 0.000 0.300 319 A C -0.295 177.296 177.584 0.012 0.000 1.048 319 A CA 0.069 52.133 52.037 0.046 0.000 0.696 319 A CB 1.056 20.070 19.000 0.024 0.000 1.278 319 A HN 2.283 nan 8.150 nan 0.000 0.405 320 V N -1.311 118.625 119.914 0.037 0.000 3.139 320 V HA 0.685 4.811 4.120 0.010 0.000 0.310 320 V C -0.140 175.956 176.094 0.004 0.000 1.260 320 V CA -1.068 61.236 62.300 0.007 0.000 1.064 320 V CB 0.890 32.753 31.823 0.066 0.000 1.160 320 V HN 0.783 nan 8.190 nan 0.000 0.470 321 E N 1.440 121.636 120.200 -0.007 0.000 2.465 321 E HA 0.119 4.475 4.350 0.010 0.000 0.260 321 E C -1.818 174.802 176.600 0.034 0.000 0.980 321 E CA -1.112 55.278 56.400 -0.017 0.000 0.927 321 E CB 1.064 30.754 29.700 -0.017 0.000 0.934 321 E HN 0.475 nan 8.360 nan 0.000 0.459 322 P HA -0.217 nan 4.420 nan 0.000 0.217 322 P C 1.469 178.900 177.300 0.217 0.000 1.158 322 P CA 1.170 64.359 63.100 0.148 0.000 0.887 322 P CB 0.116 31.929 31.700 0.188 0.000 0.792 323 I N -0.972 119.673 120.570 0.125 0.000 2.614 323 I HA -0.168 4.008 4.170 0.010 0.000 0.258 323 I C 0.483 176.561 176.117 -0.065 0.000 1.189 323 I CA 1.506 62.847 61.300 0.067 0.000 1.462 323 I CB -0.100 37.915 38.000 0.024 0.000 1.092 323 I HN -0.116 nan 8.210 nan 0.000 0.442 324 D N 0.541 120.921 120.400 -0.033 0.000 2.336 324 D HA -0.029 4.617 4.640 0.010 0.000 0.228 324 D C 1.650 177.896 176.300 -0.091 0.000 1.120 324 D CA 0.036 53.979 54.000 -0.095 0.000 0.839 324 D CB -0.114 40.678 40.800 -0.014 0.000 0.932 324 D HN 0.430 nan 8.370 nan 0.000 0.509 325 F N 0.856 120.826 119.950 0.033 0.000 2.192 325 F HA -0.042 4.492 4.527 0.012 0.000 0.301 325 F C -1.081 174.747 175.800 0.048 0.000 1.079 325 F CA 0.465 58.495 58.000 0.050 0.000 1.303 325 F CB -2.024 37.009 39.000 0.056 0.000 1.024 325 F HN -0.032 nan 8.300 nan 0.000 0.494 326 P HA -0.160 nan 4.420 nan 0.000 0.219 326 P C 1.945 179.200 177.300 -0.074 0.000 1.146 326 P CA 2.020 64.981 63.100 -0.231 0.000 0.808 326 P CB -0.337 31.111 31.700 -0.419 0.000 0.779 327 I N -4.686 115.839 120.570 -0.076 0.000 3.603 327 I HA 0.204 4.381 4.170 0.010 0.000 0.297 327 I C 1.830 177.946 176.117 -0.001 0.000 1.269 327 I CA 0.505 61.762 61.300 -0.071 0.000 1.361 327 I CB -0.559 37.389 38.000 -0.086 0.000 1.063 327 I HN -0.227 nan 8.210 nan 0.000 0.448 328 A N 2.599 125.496 122.820 0.129 0.000 1.948 328 A HA -0.083 4.243 4.320 0.010 0.000 0.220 328 A C 0.064 177.744 177.584 0.159 0.000 1.177 328 A CA 1.861 54.029 52.037 0.219 0.000 0.636 328 A CB -1.914 17.217 19.000 0.219 0.000 0.815 328 A HN 0.440 nan 8.150 nan 0.000 0.449 329 P HA -0.063 nan 4.420 nan 0.000 0.220 329 P C 1.586 178.913 177.300 0.045 0.000 1.148 329 P CA 0.912 64.067 63.100 0.092 0.000 0.803 329 P CB -0.138 31.616 31.700 0.091 0.000 0.782 330 V N -1.141 118.725 119.914 -0.080 0.000 2.282 330 V HA -0.288 3.838 4.120 0.010 0.000 0.249 330 V C 2.153 178.136 176.094 -0.185 0.000 1.057 330 V CA 2.008 64.180 62.300 -0.213 0.000 1.032 330 V CB -1.470 30.081 31.823 -0.453 0.000 0.645 330 V HN 0.054 nan 8.190 nan 0.000 0.447 331 Y N 0.428 120.756 120.300 0.046 0.000 2.220 331 Y HA -0.013 4.543 4.550 0.010 0.000 0.291 331 Y C 2.492 178.424 175.900 0.055 0.000 1.129 331 Y CA 0.938 59.063 58.100 0.043 0.000 1.161 331 Y CB -1.206 37.272 38.460 0.031 0.000 0.997 331 Y HN 0.171 nan 8.280 nan 0.000 0.522 332 A N 0.383 123.329 122.820 0.209 0.000 1.865 332 A HA -0.166 4.160 4.320 0.010 0.000 0.217 332 A C 2.485 180.148 177.584 0.131 0.000 1.191 332 A CA 2.183 54.312 52.037 0.154 0.000 0.623 332 A CB -1.325 17.761 19.000 0.142 0.000 0.826 332 A HN 0.397 nan 8.150 nan 0.000 0.444 333 A N -0.844 122.060 122.820 0.140 0.000 1.933 333 A HA -0.053 4.273 4.320 0.010 0.000 0.218 333 A C 2.439 180.104 177.584 0.134 0.000 1.175 333 A CA 2.048 54.179 52.037 0.157 0.000 0.628 333 A CB -0.838 18.326 19.000 0.273 0.000 0.814 333 A HN 0.450 nan 8.150 nan 0.000 0.444 334 S N 0.066 115.840 115.700 0.124 0.000 2.368 334 S HA -0.209 4.267 4.470 0.010 0.000 0.225 334 S C 2.119 176.768 174.600 0.081 0.000 1.030 334 S CA 1.868 60.130 58.200 0.104 0.000 0.999 334 S CB -0.519 62.744 63.200 0.105 0.000 0.844 334 S HN 0.794 nan 8.310 nan 0.000 0.459 335 M N 0.367 120.021 119.600 0.089 0.000 2.229 335 M HA 0.001 4.487 4.480 0.010 0.000 0.264 335 M C 1.901 178.214 176.300 0.022 0.000 1.063 335 M CA 1.386 56.719 55.300 0.055 0.000 1.114 335 M CB -0.919 31.715 32.600 0.057 0.000 1.387 335 M HN 0.061 nan 8.290 nan 0.000 0.420 336 V N 1.803 121.733 119.914 0.028 0.000 2.295 336 V HA -0.224 3.902 4.120 0.010 0.000 0.246 336 V C 2.660 178.734 176.094 -0.034 0.000 1.049 336 V CA 1.697 63.993 62.300 -0.006 0.000 1.024 336 V CB -0.659 31.171 31.823 0.012 0.000 0.648 336 V HN 0.516 nan 8.190 nan 0.000 0.447 337 L N -0.370 120.842 121.223 -0.019 0.000 2.017 337 L HA -0.204 4.142 4.340 0.010 0.000 0.208 337 L C 2.623 179.469 176.870 -0.039 0.000 1.073 337 L CA 1.885 56.700 54.840 -0.043 0.000 0.745 337 L CB -0.672 41.388 42.059 0.001 0.000 0.894 337 L HN 0.304 nan 8.230 nan 0.000 0.432 338 K N 0.384 120.778 120.400 -0.011 0.000 2.044 338 K HA -0.270 4.056 4.320 0.010 0.000 0.210 338 K C 1.584 178.166 176.600 -0.029 0.000 1.049 338 K CA 2.295 58.574 56.287 -0.012 0.000 0.927 338 K CB -0.099 32.404 32.500 0.005 0.000 0.713 338 K HN 0.201 nan 8.250 nan 0.000 0.443 339 D N -0.394 119.984 120.400 -0.036 0.000 2.263 339 D HA -0.113 4.534 4.640 0.010 0.000 0.208 339 D C 1.338 177.602 176.300 -0.060 0.000 0.971 339 D CA 1.089 55.060 54.000 -0.049 0.000 0.867 339 D CB 0.326 41.089 40.800 -0.061 0.000 0.929 339 D HN 0.242 nan 8.370 nan 0.000 0.492 340 V N -4.275 115.596 119.914 -0.072 0.000 3.427 340 V HA 0.463 4.589 4.120 0.010 0.000 0.305 340 V C 1.274 177.316 176.094 -0.087 0.000 1.412 340 V CA 0.133 62.383 62.300 -0.084 0.000 1.086 340 V CB -0.081 31.675 31.823 -0.111 0.000 0.964 340 V HN 0.101 nan 8.190 nan 0.000 0.439 341 G N 1.364 110.122 108.800 -0.070 0.000 2.356 341 G HA2 -0.253 3.713 3.960 0.010 0.000 0.296 341 G HA3 -0.253 3.713 3.960 0.010 0.000 0.296 341 G C -0.138 174.710 174.900 -0.087 0.000 1.022 341 G CA 1.037 46.101 45.100 -0.061 0.000 0.961 341 G HN 0.599 nan 8.290 nan 0.000 0.510 342 L N -1.382 119.770 121.223 -0.119 0.000 2.358 342 L HA 0.770 5.116 4.340 0.010 0.000 0.268 342 L C 0.452 177.267 176.870 -0.091 0.000 1.032 342 L CA -1.129 53.615 54.840 -0.161 0.000 0.805 342 L CB 1.695 43.576 42.059 -0.296 0.000 1.253 342 L HN 0.147 nan 8.230 nan 0.000 0.452 343 K N -0.049 120.306 120.400 -0.074 0.000 2.281 343 K HA 0.267 4.593 4.320 0.010 0.000 0.242 343 K C 0.573 177.190 176.600 0.029 0.000 0.971 343 K CA -0.639 55.642 56.287 -0.011 0.000 0.834 343 K CB 1.607 34.105 32.500 -0.004 0.000 1.181 343 K HN 0.434 nan 8.250 nan 0.000 0.435 344 K N 0.679 121.140 120.400 0.103 0.000 2.103 344 K HA -0.188 4.138 4.320 0.010 0.000 0.207 344 K C 0.731 177.478 176.600 0.245 0.000 1.048 344 K CA 1.820 58.257 56.287 0.249 0.000 0.930 344 K CB -0.052 32.596 32.500 0.248 0.000 0.716 344 K HN 0.460 nan 8.250 nan 0.000 0.444 345 E N 1.415 121.697 120.200 0.136 0.000 2.204 345 E HA -0.129 4.227 4.350 0.010 0.000 0.194 345 E C 1.261 177.914 176.600 0.089 0.000 0.989 345 E CA 1.258 57.727 56.400 0.115 0.000 0.824 345 E CB -0.153 29.589 29.700 0.070 0.000 0.756 345 E HN 0.386 nan 8.360 nan 0.000 0.477 346 D N 0.090 120.515 120.400 0.042 0.000 2.351 346 D HA -0.091 4.555 4.640 0.010 0.000 0.216 346 D C 0.139 176.453 176.300 0.024 0.000 0.968 346 D CA 0.603 54.608 54.000 0.009 0.000 0.899 346 D CB 0.047 40.792 40.800 -0.090 0.000 0.907 346 D HN 0.158 nan 8.370 nan 0.000 0.514 347 I N 1.129 121.705 120.570 0.011 0.000 2.312 347 I HA 0.157 4.333 4.170 0.010 0.000 0.291 347 I C 1.439 177.566 176.117 0.017 0.000 1.031 347 I CA -0.590 60.658 61.300 -0.087 0.000 1.293 347 I CB 0.867 38.568 38.000 -0.499 0.000 1.403 347 I HN -0.172 nan 8.210 nan 0.000 0.484 348 A N 7.525 130.353 122.820 0.013 0.000 1.898 348 A HA 0.076 4.402 4.320 0.010 0.000 0.216 348 A C 1.004 178.624 177.584 0.060 0.000 1.181 348 A CA 1.096 53.157 52.037 0.040 0.000 0.620 348 A CB 0.120 19.128 19.000 0.014 0.000 0.819 348 A HN 0.681 nan 8.150 nan 0.000 0.442 349 M N -1.586 118.012 119.600 -0.004 0.000 2.271 349 M HA 0.361 4.848 4.480 0.010 0.000 0.285 349 M C -2.105 174.177 176.300 -0.030 0.000 1.059 349 M CA -0.170 55.166 55.300 0.061 0.000 0.940 349 M CB 2.145 34.763 32.600 0.029 0.000 1.636 349 M HN 0.379 nan 8.290 nan 0.000 0.460 350 W N 2.313 123.645 121.300 0.054 0.000 2.433 350 W HA 0.430 5.096 4.660 0.010 0.000 0.315 350 W C -0.001 176.560 176.519 0.070 0.000 1.087 350 W CA -0.295 57.083 57.345 0.056 0.000 1.205 350 W CB 0.918 30.405 29.460 0.046 0.000 1.288 350 W HN 0.334 nan 8.180 nan 0.000 0.504 351 E N 2.938 123.295 120.200 0.262 0.000 2.149 351 E HA 0.284 4.640 4.350 0.010 0.000 0.255 351 E C -1.164 175.553 176.600 0.195 0.000 0.888 351 E CA -0.614 55.910 56.400 0.207 0.000 0.742 351 E CB 1.759 31.557 29.700 0.162 0.000 1.164 351 E HN 0.143 nan 8.360 nan 0.000 0.422 352 V N 4.071 124.095 119.914 0.184 0.000 2.328 352 V HA 0.132 4.258 4.120 0.010 0.000 0.278 352 V C 0.724 176.862 176.094 0.073 0.000 1.021 352 V CA -0.884 61.496 62.300 0.132 0.000 0.838 352 V CB 1.090 32.971 31.823 0.096 0.000 0.999 352 V HN 0.542 nan 8.190 nan 0.000 0.447 353 N N 4.127 122.854 118.700 0.045 0.000 2.412 353 N HA -0.020 4.726 4.740 0.010 0.000 0.258 353 N C 0.263 175.748 175.510 -0.042 0.000 1.236 353 N CA -0.019 53.016 53.050 -0.025 0.000 0.882 353 N CB 0.744 39.190 38.487 -0.069 0.000 1.066 353 N HN 0.701 nan 8.380 nan 0.000 0.465 354 E N 3.199 123.356 120.200 -0.071 0.000 2.515 354 E HA 0.057 4.413 4.350 0.010 0.000 0.315 354 E C 1.019 177.540 176.600 -0.131 0.000 1.523 354 E CA -0.437 55.935 56.400 -0.045 0.000 1.704 354 E CB 0.067 29.791 29.700 0.040 0.000 1.395 354 E HN 0.597 nan 8.360 nan 0.000 0.490 355 A N 1.448 124.191 122.820 -0.128 0.000 1.927 355 A HA -0.151 4.176 4.320 0.010 0.000 0.220 355 A C 0.449 177.724 177.584 -0.515 0.000 1.185 355 A CA 1.353 53.280 52.037 -0.184 0.000 0.639 355 A CB -0.092 18.994 19.000 0.142 0.000 0.820 355 A HN 0.372 nan 8.150 nan 0.000 0.451 356 F N -3.402 116.596 119.950 0.080 0.000 2.608 356 F HA 0.369 4.903 4.527 0.012 0.000 0.309 356 F C 1.253 177.056 175.800 0.004 0.000 1.103 356 F CA -0.345 57.700 58.000 0.076 0.000 0.954 356 F CB 1.534 40.579 39.000 0.076 0.000 1.267 356 F HN -0.107 nan 8.300 nan 0.000 0.444 357 S N 1.009 116.823 115.700 0.191 0.000 2.392 357 S HA -0.230 4.246 4.470 0.010 0.000 0.232 357 S C 1.981 176.510 174.600 -0.120 0.000 1.041 357 S CA 1.641 59.851 58.200 0.016 0.000 1.026 357 S CB -0.281 63.057 63.200 0.231 0.000 0.845 357 S HN 0.639 nan 8.310 nan 0.000 0.465 358 L N 1.979 123.228 121.223 0.043 0.000 2.043 358 L HA -0.092 4.254 4.340 0.010 0.000 0.212 358 L C 2.198 179.026 176.870 -0.069 0.000 1.075 358 L CA 1.600 56.425 54.840 -0.024 0.000 0.752 358 L CB -0.938 41.107 42.059 -0.023 0.000 0.891 358 L HN 0.165 nan 8.230 nan 0.000 0.432 359 V N -1.051 118.870 119.914 0.011 0.000 2.255 359 V HA -0.324 3.802 4.120 0.010 0.000 0.247 359 V C 2.534 178.563 176.094 -0.107 0.000 1.051 359 V CA 1.841 64.135 62.300 -0.009 0.000 1.018 359 V CB -0.679 31.221 31.823 0.128 0.000 0.641 359 V HN 0.374 nan 8.190 nan 0.000 0.445 360 V N -0.248 119.542 119.914 -0.207 0.000 2.343 360 V HA -0.268 3.858 4.120 0.010 0.000 0.247 360 V C 2.298 178.215 176.094 -0.295 0.000 1.051 360 V CA 2.038 64.159 62.300 -0.297 0.000 1.036 360 V CB -0.654 30.831 31.823 -0.564 0.000 0.654 360 V HN 0.443 nan 8.190 nan 0.000 0.451 361 L N 0.201 121.223 121.223 -0.336 0.000 2.046 361 L HA -0.146 4.200 4.340 0.010 0.000 0.208 361 L C 2.780 179.556 176.870 -0.156 0.000 1.077 361 L CA 1.561 56.271 54.840 -0.216 0.000 0.747 361 L CB -0.873 41.085 42.059 -0.168 0.000 0.896 361 L HN 0.357 nan 8.230 nan 0.000 0.432 362 A N 0.063 122.795 122.820 -0.147 0.000 1.908 362 A HA -0.224 4.102 4.320 0.010 0.000 0.218 362 A C 2.111 179.606 177.584 -0.148 0.000 1.181 362 A CA 1.921 53.878 52.037 -0.133 0.000 0.627 362 A CB -0.643 18.279 19.000 -0.129 0.000 0.818 362 A HN 0.486 nan 8.150 nan 0.000 0.445 363 N N -0.300 118.305 118.700 -0.157 0.000 2.135 363 N HA -0.069 4.677 4.740 0.010 0.000 0.186 363 N C 1.779 177.153 175.510 -0.228 0.000 1.027 363 N CA 1.487 54.431 53.050 -0.177 0.000 0.849 363 N CB -0.249 38.152 38.487 -0.144 0.000 1.002 363 N HN 0.501 nan 8.380 nan 0.000 0.425 364 I N 1.666 122.103 120.570 -0.221 0.000 2.194 364 I HA -0.299 3.878 4.170 0.010 0.000 0.246 364 I C 2.597 178.605 176.117 -0.182 0.000 1.093 364 I CA 1.263 62.427 61.300 -0.226 0.000 1.355 364 I CB -0.132 37.770 38.000 -0.163 0.000 1.046 364 I HN 0.148 nan 8.210 nan 0.000 0.413 365 K N 0.890 121.203 120.400 -0.146 0.000 2.007 365 K HA -0.133 4.193 4.320 0.010 0.000 0.206 365 K C 2.211 178.738 176.600 -0.121 0.000 1.047 365 K CA 1.385 57.603 56.287 -0.115 0.000 0.937 365 K CB -0.011 32.432 32.500 -0.095 0.000 0.718 365 K HN 0.178 nan 8.250 nan 0.000 0.438 366 M N 0.523 120.038 119.600 -0.142 0.000 2.254 366 M HA -0.073 4.413 4.480 0.010 0.000 0.265 366 M C 1.907 178.113 176.300 -0.157 0.000 1.066 366 M CA 1.154 56.366 55.300 -0.146 0.000 1.123 366 M CB 0.055 32.547 32.600 -0.179 0.000 1.388 366 M HN 0.135 nan 8.290 nan 0.000 0.425 367 L N -0.388 120.715 121.223 -0.200 0.000 2.418 367 L HA -0.006 4.340 4.340 0.010 0.000 0.218 367 L C 0.346 177.109 176.870 -0.179 0.000 1.125 367 L CA 0.080 54.792 54.840 -0.213 0.000 0.835 367 L CB -0.077 41.769 42.059 -0.355 0.000 0.953 367 L HN 0.251 nan 8.230 nan 0.000 0.454 368 E N 1.530 121.630 120.200 -0.168 0.000 2.246 368 E HA -0.212 4.144 4.350 0.010 0.000 0.211 368 E C -0.437 176.078 176.600 -0.141 0.000 1.278 368 E CA 0.780 57.105 56.400 -0.126 0.000 0.694 368 E CB -1.651 28.002 29.700 -0.078 0.000 1.166 368 E HN 0.579 nan 8.360 nan 0.000 0.370 369 I N -2.735 117.701 120.570 -0.223 0.000 2.750 369 I HA 0.437 4.613 4.170 0.010 0.000 0.308 369 I C 0.612 176.627 176.117 -0.170 0.000 1.016 369 I CA -1.155 59.996 61.300 -0.248 0.000 1.098 369 I CB 1.386 39.033 38.000 -0.590 0.000 1.279 369 I HN -0.270 nan 8.210 nan 0.000 0.454 370 D N 5.350 125.695 120.400 -0.091 0.000 2.383 370 D HA 0.090 4.736 4.640 0.010 0.000 0.275 370 D C -1.597 174.685 176.300 -0.029 0.000 1.344 370 D CA -1.695 52.286 54.000 -0.032 0.000 0.984 370 D CB 0.977 41.792 40.800 0.026 0.000 1.104 370 D HN 0.322 nan 8.370 nan 0.000 0.524 371 P HA -0.181 nan 4.420 nan 0.000 0.218 371 P C 1.068 178.396 177.300 0.047 0.000 1.146 371 P CA 1.028 64.138 63.100 0.016 0.000 0.820 371 P CB 0.225 31.943 31.700 0.031 0.000 0.778 372 Q N -0.722 119.102 119.800 0.040 0.000 2.369 372 Q HA -0.039 4.307 4.340 0.010 0.000 0.206 372 Q C 1.362 177.406 176.000 0.073 0.000 0.963 372 Q CA 1.057 56.888 55.803 0.047 0.000 0.894 372 Q CB -0.283 28.476 28.738 0.034 0.000 0.965 372 Q HN 0.418 nan 8.270 nan 0.000 0.475 373 K N 0.275 120.736 120.400 0.102 0.000 2.387 373 K HA 0.193 4.519 4.320 0.010 0.000 0.198 373 K C -0.297 176.440 176.600 0.228 0.000 1.022 373 K CA -0.048 56.342 56.287 0.172 0.000 1.128 373 K CB 1.070 33.719 32.500 0.249 0.000 0.853 373 K HN -0.106 nan 8.250 nan 0.000 0.523 374 V N 2.596 122.606 119.914 0.162 0.000 2.370 374 V HA 0.124 4.250 4.120 0.010 0.000 0.283 374 V C -0.176 176.031 176.094 0.188 0.000 1.023 374 V CA -0.984 61.430 62.300 0.191 0.000 0.857 374 V CB 1.229 33.116 31.823 0.106 0.000 0.985 374 V HN 0.429 nan 8.190 nan 0.000 0.443 375 N N 2.685 121.507 118.700 0.203 0.000 2.714 375 N HA -0.221 4.525 4.740 0.010 0.000 0.253 375 N C 0.925 176.505 175.510 0.117 0.000 1.024 375 N CA 1.158 54.309 53.050 0.169 0.000 0.726 375 N CB -0.769 37.839 38.487 0.201 0.000 0.908 375 N HN 0.926 nan 8.380 nan 0.000 0.542 376 I N -2.896 117.749 120.570 0.125 0.000 2.361 376 I HA -0.176 4.000 4.170 0.010 0.000 0.251 376 I C 0.864 177.013 176.117 0.054 0.000 1.133 376 I CA 1.530 62.879 61.300 0.081 0.000 1.413 376 I CB -0.182 37.865 38.000 0.078 0.000 1.073 376 I HN 0.104 nan 8.210 nan 0.000 0.424 377 N N 1.459 120.208 118.700 0.082 0.000 2.376 377 N HA 0.455 5.201 4.740 0.010 0.000 0.249 377 N C 0.243 175.776 175.510 0.039 0.000 1.140 377 N CA 0.362 53.433 53.050 0.036 0.000 0.870 377 N CB 0.842 39.338 38.487 0.015 0.000 1.124 377 N HN 0.675 nan 8.380 nan 0.000 0.505 378 G N -0.786 108.023 108.800 0.015 0.000 2.660 378 G HA2 0.220 4.186 3.960 0.010 0.000 0.247 378 G HA3 0.220 4.186 3.960 0.010 0.000 0.247 378 G C -0.288 174.605 174.900 -0.012 0.000 1.328 378 G CA -0.728 44.365 45.100 -0.011 0.000 0.884 378 G HN 0.556 nan 8.290 nan 0.000 0.531 379 G N -3.114 105.666 108.800 -0.033 0.000 2.490 379 G HA2 0.751 4.717 3.960 0.010 0.000 0.308 379 G HA3 0.751 4.717 3.960 0.010 0.000 0.308 379 G C 0.931 175.794 174.900 -0.062 0.000 1.286 379 G CA 1.157 46.239 45.100 -0.029 0.000 0.825 379 G HN 2.144 nan 8.290 nan 0.000 0.479 380 A N -0.815 121.956 122.820 -0.082 0.000 1.978 380 A HA 0.096 4.422 4.320 0.010 0.000 0.220 380 A C 2.504 180.040 177.584 -0.079 0.000 1.170 380 A CA 2.588 54.559 52.037 -0.111 0.000 0.636 380 A CB -0.619 18.212 19.000 -0.281 0.000 0.810 380 A HN 1.070 nan 8.150 nan 0.000 0.448 381 V N 0.578 120.448 119.914 -0.073 0.000 2.407 381 V HA -0.233 3.893 4.120 0.010 0.000 0.248 381 V C 2.829 178.765 176.094 -0.263 0.000 1.055 381 V CA 2.448 64.702 62.300 -0.077 0.000 1.049 381 V CB -0.507 31.328 31.823 0.020 0.000 0.662 381 V HN 0.837 nan 8.190 nan 0.000 0.455 382 S N -1.621 113.835 115.700 -0.408 0.000 2.497 382 S HA 0.190 4.666 4.470 0.010 0.000 0.221 382 S C 1.676 176.197 174.600 -0.132 0.000 1.037 382 S CA 0.157 57.967 58.200 -0.650 0.000 0.920 382 S CB -0.042 62.708 63.200 -0.751 0.000 0.800 382 S HN 0.449 nan 8.310 nan 0.000 0.505 383 L N 1.355 122.541 121.223 -0.061 0.000 2.416 383 L HA 0.392 4.738 4.340 0.010 0.000 0.216 383 L C 1.288 178.182 176.870 0.040 0.000 1.098 383 L CA 0.453 55.311 54.840 0.030 0.000 0.840 383 L CB -0.599 41.454 42.059 -0.011 0.000 0.981 383 L HN 0.633 nan 8.230 nan 0.000 0.462 384 G N -0.193 108.622 108.800 0.025 0.000 2.662 384 G HA2 -0.245 3.721 3.960 0.010 0.000 0.686 384 G HA3 -0.245 3.721 3.960 0.010 0.000 0.686 384 G C -0.808 174.150 174.900 0.098 0.000 1.271 384 G CA -0.627 44.511 45.100 0.063 0.000 0.816 384 G HN 0.394 nan 8.290 nan 0.000 0.608 385 H N 1.377 120.432 119.070 -0.025 0.000 2.488 385 H HA 0.467 5.028 4.556 0.009 0.000 0.237 385 H C -2.560 172.749 175.328 -0.031 0.000 1.395 385 H CA -1.841 54.184 56.048 -0.039 0.000 1.491 385 H CB 1.438 31.155 29.762 -0.076 0.000 1.567 385 H HN 0.319 nan 8.280 nan 0.000 0.508 386 P HA 0.011 nan 4.420 nan 0.000 0.273 386 P C 1.655 178.939 177.300 -0.027 0.000 1.319 386 P CA -0.054 63.050 63.100 0.007 0.000 0.885 386 P CB -0.048 31.677 31.700 0.041 0.000 1.015 387 I N 1.148 121.599 120.570 -0.198 0.000 2.145 387 I HA -0.218 3.958 4.170 0.010 0.000 0.244 387 I C 1.869 177.957 176.117 -0.049 0.000 1.075 387 I CA 2.217 63.360 61.300 -0.262 0.000 1.332 387 I CB -1.580 36.185 38.000 -0.391 0.000 1.033 387 I HN 0.253 nan 8.210 nan 0.000 0.410 388 G N 0.712 109.489 108.800 -0.037 0.000 2.498 388 G HA2 -0.186 3.780 3.960 0.010 0.000 0.219 388 G HA3 -0.186 3.780 3.960 0.010 0.000 0.219 388 G C 1.682 176.596 174.900 0.024 0.000 1.119 388 G CA 0.827 45.924 45.100 -0.005 0.000 0.766 388 G HN 0.533 nan 8.290 nan 0.000 0.552 389 M N 0.169 119.793 119.600 0.041 0.000 2.447 389 M HA 0.086 4.572 4.480 0.010 0.000 0.266 389 M C 2.420 178.761 176.300 0.068 0.000 1.120 389 M CA 0.804 56.135 55.300 0.052 0.000 1.166 389 M CB 0.025 32.655 32.600 0.051 0.000 1.349 389 M HN 0.163 nan 8.290 nan 0.000 0.463 390 S N 1.037 116.800 115.700 0.106 0.000 2.374 390 S HA -0.124 4.352 4.470 0.010 0.000 0.227 390 S C 1.829 176.463 174.600 0.057 0.000 1.037 390 S CA 1.618 59.874 58.200 0.093 0.000 1.024 390 S CB -0.886 62.397 63.200 0.138 0.000 0.861 390 S HN 0.758 nan 8.310 nan 0.000 0.456 391 G N 0.792 109.629 108.800 0.061 0.000 2.443 391 G HA2 0.053 4.019 3.960 0.010 0.000 0.219 391 G HA3 0.053 4.019 3.960 0.010 0.000 0.219 391 G C 1.463 176.386 174.900 0.038 0.000 1.131 391 G CA 0.810 45.938 45.100 0.046 0.000 0.775 391 G HN 0.577 nan 8.290 nan 0.000 0.547 392 A N 0.819 123.662 122.820 0.039 0.000 1.897 392 A HA 0.082 4.408 4.320 0.010 0.000 0.215 392 A C 2.279 179.894 177.584 0.051 0.000 1.181 392 A CA 1.631 53.690 52.037 0.036 0.000 0.620 392 A CB -0.435 18.586 19.000 0.035 0.000 0.821 392 A HN 0.343 nan 8.150 nan 0.000 0.443 393 R N 0.640 121.175 120.500 0.058 0.000 2.091 393 R HA -0.159 4.187 4.340 0.010 0.000 0.238 393 R C 2.058 178.419 176.300 0.101 0.000 1.136 393 R CA 2.101 58.245 56.100 0.073 0.000 0.959 393 R CB -0.603 29.727 30.300 0.051 0.000 0.856 393 R HN 0.700 nan 8.270 nan 0.000 0.437 394 I N -1.986 118.635 120.570 0.084 0.000 2.353 394 I HA -0.094 4.082 4.170 0.010 0.000 0.248 394 I C 1.900 178.084 176.117 0.112 0.000 1.119 394 I CA 0.797 62.165 61.300 0.113 0.000 1.417 394 I CB -0.442 37.608 38.000 0.083 0.000 1.078 394 I HN -0.078 nan 8.210 nan 0.000 0.421 395 V N 2.697 122.652 119.914 0.067 0.000 2.287 395 V HA -0.194 3.932 4.120 0.010 0.000 0.248 395 V C 2.963 179.070 176.094 0.022 0.000 1.053 395 V CA 2.360 64.680 62.300 0.034 0.000 1.027 395 V CB -1.671 30.159 31.823 0.011 0.000 0.646 395 V HN 0.640 nan 8.190 nan 0.000 0.447 396 G N -1.152 107.676 108.800 0.047 0.000 2.442 396 G HA2 -0.354 3.613 3.960 0.010 0.000 0.219 396 G HA3 -0.354 3.613 3.960 0.010 0.000 0.219 396 G C 1.464 176.412 174.900 0.080 0.000 1.141 396 G CA 1.384 46.507 45.100 0.038 0.000 0.763 396 G HN 0.648 nan 8.290 nan 0.000 0.554 397 H N 0.432 119.546 119.070 0.074 0.000 2.326 397 H HA 0.131 4.692 4.556 0.009 0.000 0.301 397 H C 2.570 177.929 175.328 0.051 0.000 1.081 397 H CA 1.265 57.381 56.048 0.114 0.000 1.334 397 H CB -0.289 29.552 29.762 0.131 0.000 1.385 397 H HN 0.262 nan 8.280 nan 0.000 0.504 398 L N -0.110 121.068 121.223 -0.074 0.000 2.042 398 L HA -0.209 4.137 4.340 0.010 0.000 0.210 398 L C 2.797 179.561 176.870 -0.177 0.000 1.076 398 L CA 1.896 56.654 54.840 -0.135 0.000 0.749 398 L CB -0.865 41.161 42.059 -0.055 0.000 0.893 398 L HN 0.523 nan 8.230 nan 0.000 0.432 399 T N -3.372 111.069 114.554 -0.188 0.000 2.833 399 T HA -0.229 4.127 4.350 0.010 0.000 0.269 399 T C 1.811 176.317 174.700 -0.323 0.000 1.054 399 T CA 1.308 63.251 62.100 -0.262 0.000 1.135 399 T CB -0.364 68.324 68.868 -0.301 0.000 0.869 399 T HN 0.379 nan 8.240 nan 0.000 0.466 400 H N 0.472 119.461 119.070 -0.135 0.000 2.448 400 H HA 0.471 5.032 4.556 0.008 0.000 0.292 400 H C 2.570 177.771 175.328 -0.212 0.000 1.035 400 H CA 1.084 57.043 56.048 -0.149 0.000 1.349 400 H CB -0.306 29.386 29.762 -0.117 0.000 1.425 400 H HN 0.598 nan 8.280 nan 0.000 0.539 401 A N 0.972 123.660 122.820 -0.219 0.000 2.081 401 A HA 0.152 4.478 4.320 0.010 0.000 0.214 401 A C 1.235 178.721 177.584 -0.164 0.000 1.158 401 A CA -0.156 51.722 52.037 -0.263 0.000 0.724 401 A CB -0.260 18.448 19.000 -0.487 0.000 0.826 401 A HN 0.109 nan 8.150 nan 0.000 0.463 402 L N 0.961 122.097 121.223 -0.146 0.000 2.439 402 L HA 0.144 4.491 4.340 0.010 0.000 0.269 402 L C 0.268 177.079 176.870 -0.098 0.000 1.179 402 L CA -0.092 54.680 54.840 -0.113 0.000 0.828 402 L CB 0.699 42.687 42.059 -0.120 0.000 1.106 402 L HN 0.205 nan 8.230 nan 0.000 0.467 403 K N 1.823 122.172 120.400 -0.084 0.000 2.098 403 K HA 0.187 4.513 4.320 0.010 0.000 0.257 403 K C -0.317 176.230 176.600 -0.089 0.000 0.999 403 K CA -0.707 55.535 56.287 -0.075 0.000 0.924 403 K CB 0.917 33.381 32.500 -0.059 0.000 1.028 403 K HN 0.494 nan 8.250 nan 0.000 0.466 404 Q N 0.503 120.254 119.800 -0.081 0.000 2.304 404 Q HA -0.113 4.233 4.340 0.010 0.000 0.315 404 Q C 0.664 176.597 176.000 -0.112 0.000 1.075 404 Q CA 1.433 57.182 55.803 -0.091 0.000 0.988 404 Q CB -0.031 28.665 28.738 -0.069 0.000 1.146 404 Q HN 0.827 nan 8.270 nan 0.000 0.383 405 G N 2.715 111.421 108.800 -0.156 0.000 2.245 405 G HA2 -0.326 3.641 3.960 0.010 0.000 0.264 405 G HA3 -0.326 3.641 3.960 0.010 0.000 0.264 405 G C -0.243 174.475 174.900 -0.303 0.000 0.985 405 G CA 0.445 45.417 45.100 -0.214 0.000 0.625 405 G HN 0.710 nan 8.290 nan 0.000 0.536 406 E N -0.189 119.876 120.200 -0.225 0.000 2.383 406 E HA 0.404 4.760 4.350 0.010 0.000 0.264 406 E C -0.450 175.965 176.600 -0.309 0.000 1.050 406 E CA -0.282 56.000 56.400 -0.197 0.000 0.896 406 E CB 0.458 30.096 29.700 -0.103 0.000 0.982 406 E HN 0.386 nan 8.360 nan 0.000 0.424 407 Y N 0.199 120.447 120.300 -0.087 0.000 2.308 407 Y HA 0.448 5.004 4.550 0.010 0.000 0.329 407 Y C 0.860 176.662 175.900 -0.163 0.000 1.111 407 Y CA -0.268 57.761 58.100 -0.119 0.000 1.179 407 Y CB 1.784 40.166 38.460 -0.131 0.000 1.201 407 Y HN 0.493 nan 8.280 nan 0.000 0.483 408 G N 2.993 111.785 108.800 -0.012 0.000 2.542 408 G HA2 0.618 4.584 3.960 0.010 0.000 0.311 408 G HA3 0.618 4.584 3.960 0.010 0.000 0.311 408 G C -2.130 172.676 174.900 -0.156 0.000 1.298 408 G CA -0.768 44.264 45.100 -0.113 0.000 0.973 408 G HN 0.632 nan 8.290 nan 0.000 0.487 409 L N 1.847 122.896 121.223 -0.290 0.000 2.372 409 L HA 0.772 5.118 4.340 0.010 0.000 0.274 409 L C 0.052 176.866 176.870 -0.092 0.000 0.988 409 L CA -0.828 53.843 54.840 -0.281 0.000 0.833 409 L CB 1.609 43.272 42.059 -0.659 0.000 1.236 409 L HN 0.662 nan 8.230 nan 0.000 0.410 410 A N 3.371 126.193 122.820 0.004 0.000 2.304 410 A HA 0.812 5.138 4.320 0.010 0.000 0.323 410 A C -0.463 177.181 177.584 0.100 0.000 1.195 410 A CA -0.243 51.838 52.037 0.074 0.000 0.826 410 A CB 1.255 20.292 19.000 0.062 0.000 1.184 410 A HN 0.703 nan 8.150 nan 0.000 0.496 411 S N 1.503 117.282 115.700 0.132 0.000 2.564 411 S HA 0.808 5.284 4.470 0.010 0.000 0.274 411 S C -0.884 173.780 174.600 0.105 0.000 1.124 411 S CA -0.561 57.716 58.200 0.128 0.000 0.869 411 S CB 1.384 64.683 63.200 0.165 0.000 1.105 411 S HN 1.221 nan 8.310 nan 0.000 0.472 412 I N 1.940 122.569 120.570 0.098 0.000 2.649 412 I HA 0.457 4.633 4.170 0.010 0.000 0.289 412 I C -0.305 175.876 176.117 0.107 0.000 1.222 412 I CA -0.670 60.682 61.300 0.087 0.000 1.046 412 I CB 1.245 39.285 38.000 0.067 0.000 1.272 412 I HN 1.236 nan 8.210 nan 0.000 0.425 413 C N 4.216 123.597 119.300 0.135 0.000 2.580 413 C HA 0.817 5.283 4.460 0.010 0.000 0.371 413 C C -0.039 175.004 174.990 0.089 0.000 1.308 413 C CA -0.156 58.969 59.018 0.179 0.000 2.428 413 C CB 0.040 27.995 27.740 0.358 0.000 2.529 413 C HN 0.916 nan 8.230 nan 0.000 0.657 414 N N -0.589 118.136 118.700 0.042 0.000 2.329 414 N HA 0.561 5.307 4.740 0.010 0.000 0.282 414 N C -0.441 174.957 175.510 -0.186 0.000 1.198 414 N CA -0.238 52.765 53.050 -0.078 0.000 0.790 414 N CB 1.005 39.480 38.487 -0.021 0.000 1.579 414 N HN 1.129 nan 8.380 nan 0.000 0.475 415 G N -1.196 107.439 108.800 -0.277 0.000 2.353 415 G HA2 0.371 4.337 3.960 0.010 0.000 0.239 415 G HA3 0.371 4.337 3.960 0.010 0.000 0.239 415 G C 1.050 175.921 174.900 -0.048 0.000 1.295 415 G CA 0.069 45.011 45.100 -0.263 0.000 0.884 415 G HN 1.698 nan 8.290 nan 0.000 0.537 416 G N 0.309 109.150 108.800 0.069 0.000 2.176 416 G HA2 0.223 4.189 3.960 0.010 0.000 0.232 416 G HA3 0.223 4.189 3.960 0.010 0.000 0.232 416 G C 1.314 176.308 174.900 0.156 0.000 0.986 416 G CA 0.843 46.065 45.100 0.203 0.000 0.643 416 G HN 2.636 nan 8.290 nan 0.000 0.522 417 G N -1.159 107.753 108.800 0.186 0.000 2.144 417 G HA2 0.294 4.260 3.960 0.010 0.000 0.218 417 G HA3 0.294 4.260 3.960 0.010 0.000 0.218 417 G C 1.203 176.201 174.900 0.163 0.000 0.988 417 G CA 0.886 46.113 45.100 0.211 0.000 0.659 417 G HN 2.017 nan 8.290 nan 0.000 0.522 418 G N -0.834 108.044 108.800 0.131 0.000 2.522 418 G HA2 0.989 4.955 3.960 0.010 0.000 0.304 418 G HA3 0.989 4.955 3.960 0.010 0.000 0.304 418 G C -0.074 174.905 174.900 0.133 0.000 1.210 418 G CA 0.219 45.384 45.100 0.109 0.000 0.960 418 G HN 1.747 nan 8.290 nan 0.000 0.497 419 A N -0.815 122.077 122.820 0.119 0.000 2.605 419 A HA 0.762 5.088 4.320 0.010 0.000 0.294 419 A C -0.525 177.124 177.584 0.107 0.000 1.062 419 A CA -0.465 51.645 52.037 0.121 0.000 0.682 419 A CB 1.273 20.361 19.000 0.146 0.000 1.278 419 A HN 1.017 nan 8.150 nan 0.000 0.410 420 S N -0.630 115.130 115.700 0.099 0.000 2.600 420 S HA 0.940 5.416 4.470 0.010 0.000 0.300 420 S C -0.347 174.318 174.600 0.110 0.000 1.087 420 S CA 0.041 58.301 58.200 0.100 0.000 0.965 420 S CB 1.862 65.107 63.200 0.075 0.000 1.089 420 S HN 2.045 nan 8.310 nan 0.000 0.496 421 A N 1.823 124.718 122.820 0.126 0.000 2.520 421 A HA 0.828 5.154 4.320 0.010 0.000 0.298 421 A C -1.230 176.441 177.584 0.145 0.000 1.051 421 A CA -0.552 51.559 52.037 0.123 0.000 0.690 421 A CB 1.502 20.576 19.000 0.124 0.000 1.281 421 A HN 0.793 nan 8.150 nan 0.000 0.402 422 M N 2.376 122.045 119.600 0.114 0.000 2.327 422 M HA 0.647 5.133 4.480 0.010 0.000 0.298 422 M C -2.133 174.209 176.300 0.069 0.000 1.065 422 M CA -0.927 54.455 55.300 0.135 0.000 0.916 422 M CB 1.713 34.372 32.600 0.099 0.000 1.630 422 M HN 0.749 nan 8.290 nan 0.000 0.442 423 L N 7.253 128.522 121.223 0.077 0.000 2.296 423 L HA 0.764 5.110 4.340 0.010 0.000 0.286 423 L C -1.148 175.765 176.870 0.071 0.000 1.023 423 L CA -0.339 54.519 54.840 0.030 0.000 0.812 423 L CB 1.277 43.330 42.059 -0.010 0.000 1.223 423 L HN 0.739 nan 8.230 nan 0.000 0.421 424 I N 1.302 121.903 120.570 0.053 0.000 3.002 424 I HA 0.643 4.819 4.170 0.010 0.000 0.310 424 I C -1.202 174.927 176.117 0.019 0.000 1.087 424 I CA -0.718 60.604 61.300 0.037 0.000 1.017 424 I CB 2.081 40.076 38.000 -0.008 0.000 1.226 424 I HN 0.722 nan 8.210 nan 0.000 0.443 425 Q N 2.906 122.668 119.800 -0.063 0.000 2.304 425 Q HA 0.361 4.707 4.340 0.010 0.000 0.270 425 Q C -1.266 174.616 176.000 -0.197 0.000 1.035 425 Q CA -0.986 54.677 55.803 -0.234 0.000 0.781 425 Q CB 2.197 30.681 28.738 -0.424 0.000 1.261 425 Q HN 0.653 nan 8.270 nan 0.000 0.444 426 K N 3.240 123.513 120.400 -0.212 0.000 2.412 426 K HA 0.536 4.862 4.320 0.010 0.000 0.281 426 K C -0.119 176.392 176.600 -0.149 0.000 1.027 426 K CA 1.048 57.239 56.287 -0.160 0.000 0.989 426 K CB -0.181 32.231 32.500 -0.146 0.000 0.935 426 K HN 0.779 nan 8.250 nan 0.000 0.475 427 L N 0.000 121.156 121.223 -0.111 0.000 2.949 427 L HA 0.000 4.346 4.340 0.010 0.000 0.249 427 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 427 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502