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 2ibu_1_D DATA FIRST_RESID 35 DATA SEQUENCE SKPTLKEVVI VSATRTPIGS FLGSLSLLPA TKLGSIAIQG AIEKAGIPKE DATA SEQUENCE EVKEAYMGNV LQGGEGQAPT RQAVLGAGLP ISTPCTTINK VXASGMKAIM DATA SEQUENCE MASQSLMCGH QDVMVAGGME SMSNVPYVMN RGSTPYGGVK LEDLIVKDGL DATA SEQUENCE TDVYNKIHMG SCAENTAKKL NIARNEQDAY AINSYTRSKA AWEAGKFGNE DATA SEQUENCE VIPVTVTVKG QPDVVVKEDE EYKRVDFSKV PKLKTVFQKE NGTVTAANAS DATA SEQUENCE TLNDGAAALV LMTADAAKRL NVTPLARIVA FADAAVEPID FPIAPVYAAS DATA SEQUENCE MVLKDVGLKK EDIAMWEVNE AFSLVVLANI KMLEIDPQKV NINGGAVSLG DATA SEQUENCE HPIGMSGARI VGHLTHALKQ GEYGLASICN GGGGASAMLI QKL 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.595 174.600 -0.009 0.000 1.055 35 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 35 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 36 K N 1.838 122.231 120.400 -0.012 0.000 2.218 36 K HA 0.536 4.856 4.320 0.000 0.000 0.276 36 K C -2.183 174.407 176.600 -0.015 0.000 1.022 36 K CA -1.554 54.724 56.287 -0.016 0.000 0.946 36 K CB 0.191 32.678 32.500 -0.022 0.000 1.000 36 K HN 0.538 nan 8.250 nan 0.000 0.468 37 P HA 0.036 nan 4.420 nan 0.000 0.272 37 P C -0.794 176.494 177.300 -0.020 0.000 1.223 37 P CA -0.288 62.803 63.100 -0.016 0.000 0.784 37 P CB 0.497 32.187 31.700 -0.016 0.000 0.923 38 T N 2.638 117.182 114.554 -0.017 0.000 2.733 38 T HA 0.462 4.812 4.350 0.000 0.000 0.294 38 T C 0.282 174.968 174.700 -0.022 0.000 0.956 38 T CA -0.324 61.765 62.100 -0.018 0.000 0.987 38 T CB 0.013 68.873 68.868 -0.013 0.000 0.920 38 T HN 0.192 nan 8.240 nan 0.000 0.470 39 L N 2.568 123.775 121.223 -0.025 0.000 2.322 39 L HA 0.555 4.895 4.340 0.000 0.000 0.269 39 L C 0.523 177.379 176.870 -0.023 0.000 1.012 39 L CA -1.343 53.480 54.840 -0.029 0.000 0.815 39 L CB 1.437 43.478 42.059 -0.031 0.000 1.295 39 L HN 0.359 nan 8.230 nan 0.000 0.438 40 K N 1.079 121.465 120.400 -0.023 0.000 2.295 40 K HA 0.134 4.454 4.320 0.000 0.000 0.270 40 K C -0.268 176.328 176.600 -0.007 0.000 1.011 40 K CA -0.320 55.958 56.287 -0.015 0.000 0.953 40 K CB 0.901 33.391 32.500 -0.017 0.000 0.956 40 K HN 0.501 nan 8.250 nan 0.000 0.477 41 E N 1.941 122.138 120.200 -0.005 0.000 2.338 41 E HA 0.112 4.462 4.350 0.000 0.000 0.272 41 E C -1.145 175.459 176.600 0.007 0.000 1.029 41 E CA -0.512 55.889 56.400 0.001 0.000 0.872 41 E CB 0.884 30.582 29.700 -0.004 0.000 1.015 41 E HN 0.156 nan 8.360 nan 0.000 0.417 42 V N 5.474 125.401 119.914 0.021 0.000 2.495 42 V HA 0.345 4.465 4.120 0.000 0.000 0.298 42 V C -0.164 175.941 176.094 0.018 0.000 1.031 42 V CA -0.696 61.619 62.300 0.026 0.000 0.871 42 V CB 1.371 33.230 31.823 0.060 0.000 0.988 42 V HN 0.583 nan 8.190 nan 0.000 0.432 43 V N 2.970 122.886 119.914 0.002 0.000 2.769 43 V HA 0.683 4.803 4.120 0.000 0.000 0.312 43 V C -0.467 175.617 176.094 -0.017 0.000 1.061 43 V CA -0.930 61.364 62.300 -0.010 0.000 0.931 43 V CB 2.011 33.822 31.823 -0.020 0.000 1.010 43 V HN 0.652 nan 8.190 nan 0.000 0.433 44 I N 3.207 123.760 120.570 -0.028 0.000 2.325 44 I HA 0.295 4.465 4.170 0.000 0.000 0.291 44 I C 0.811 176.898 176.117 -0.050 0.000 1.019 44 I CA -0.178 61.099 61.300 -0.040 0.000 1.302 44 I CB 1.734 39.701 38.000 -0.054 0.000 1.401 44 I HN 0.507 nan 8.210 nan 0.000 0.485 45 V N 3.978 123.868 119.914 -0.039 0.000 3.263 45 V HA 0.077 4.197 4.120 0.000 0.000 0.248 45 V C 0.551 176.626 176.094 -0.032 0.000 1.145 45 V CA 0.700 62.979 62.300 -0.035 0.000 1.107 45 V CB 0.277 32.087 31.823 -0.021 0.000 0.797 45 V HN 0.881 nan 8.190 nan 0.000 0.467 46 S N -0.536 115.148 115.700 -0.026 0.000 2.547 46 S HA 0.833 5.303 4.470 0.000 0.000 0.270 46 S C -0.967 173.640 174.600 0.012 0.000 1.150 46 S CA -0.073 58.128 58.200 0.001 0.000 0.850 46 S CB 2.297 65.516 63.200 0.033 0.000 1.118 46 S HN 0.649 nan 8.310 nan 0.000 0.461 47 A N 1.673 124.538 122.820 0.076 0.000 2.414 47 A HA 0.802 5.122 4.320 0.000 0.000 0.286 47 A C -0.490 177.252 177.584 0.264 0.000 1.073 47 A CA -0.610 51.507 52.037 0.132 0.000 0.727 47 A CB 1.254 20.294 19.000 0.066 0.000 1.215 47 A HN 0.901 nan 8.150 nan 0.000 0.430 48 T N 1.983 116.629 114.554 0.152 0.000 2.900 48 T HA 0.815 5.165 4.350 0.000 0.000 0.295 48 T C -0.307 174.448 174.700 0.092 0.000 1.044 48 T CA -0.716 61.456 62.100 0.119 0.000 0.995 48 T CB 1.748 70.669 68.868 0.088 0.000 1.072 48 T HN 0.980 nan 8.240 nan 0.000 0.473 49 R N -0.601 119.947 120.500 0.080 0.000 2.764 49 R HA 0.748 5.088 4.340 0.000 0.000 0.270 49 R C -0.454 175.886 176.300 0.065 0.000 1.014 49 R CA -1.014 55.127 56.100 0.069 0.000 0.904 49 R CB 0.769 31.109 30.300 0.068 0.000 1.236 49 R HN 0.675 nan 8.270 nan 0.000 0.466 50 T N -0.801 113.787 114.554 0.057 0.000 2.828 50 T HA 0.384 4.734 4.350 0.000 0.000 0.290 50 T C -2.138 172.602 174.700 0.067 0.000 1.019 50 T CA -1.456 60.677 62.100 0.056 0.000 1.031 50 T CB 0.770 69.663 68.868 0.041 0.000 1.001 50 T HN 0.389 nan 8.240 nan 0.000 0.531 51 P HA 0.271 nan 4.420 nan 0.000 0.271 51 P C -0.481 176.843 177.300 0.041 0.000 1.233 51 P CA -0.363 62.777 63.100 0.066 0.000 0.789 51 P CB 0.247 31.955 31.700 0.014 0.000 0.951 52 I N 0.804 121.398 120.570 0.039 0.000 2.315 52 I HA 0.342 4.512 4.170 0.000 0.000 0.291 52 I C 1.143 177.273 176.117 0.022 0.000 1.006 52 I CA -0.149 61.173 61.300 0.037 0.000 1.265 52 I CB 0.882 38.912 38.000 0.050 0.000 1.387 52 I HN 0.308 nan 8.210 nan 0.000 0.475 53 G N 4.016 112.831 108.800 0.024 0.000 2.400 53 G HA2 0.406 4.366 3.960 0.000 0.000 0.301 53 G HA3 0.406 4.366 3.960 0.000 0.000 0.301 53 G C -0.291 174.637 174.900 0.046 0.000 1.154 53 G CA -0.308 44.802 45.100 0.016 0.000 0.852 53 G HN 0.571 nan 8.290 nan 0.000 0.511 54 S N -0.144 115.582 115.700 0.042 0.000 2.614 54 S HA 0.242 4.712 4.470 0.000 0.000 0.265 54 S C -0.101 174.578 174.600 0.131 0.000 1.303 54 S CA -0.388 57.866 58.200 0.090 0.000 1.000 54 S CB 0.739 63.979 63.200 0.066 0.000 0.935 54 S HN 0.444 nan 8.310 nan 0.000 0.551 55 F N 2.715 122.671 119.950 0.010 0.000 2.590 55 F HA 0.135 4.662 4.527 -0.000 0.000 0.389 55 F C 0.931 176.734 175.800 0.006 0.000 1.049 55 F CA -0.254 57.751 58.000 0.008 0.000 1.199 55 F CB -0.837 38.173 39.000 0.017 0.000 1.058 55 F HN 0.509 nan 8.300 nan 0.000 0.556 56 L N 4.517 125.454 121.223 -0.477 0.000 4.040 56 L HA -0.285 4.055 4.340 0.000 0.000 0.410 56 L C 0.879 177.648 176.870 -0.167 0.000 1.187 56 L CA 0.463 55.067 54.840 -0.393 0.000 0.956 56 L CB -2.342 39.423 42.059 -0.490 0.000 2.022 56 L HN 0.824 nan 8.230 nan 0.000 0.897 57 G N -0.346 108.397 108.800 -0.094 0.000 3.019 57 G HA2 0.421 4.381 3.960 0.000 0.000 0.152 57 G HA3 0.421 4.381 3.960 0.000 0.000 0.152 57 G C 0.982 175.853 174.900 -0.048 0.000 1.320 57 G CA 0.400 45.471 45.100 -0.050 0.000 1.013 57 G HN 0.277 nan 8.290 nan 0.000 0.593 58 S N -0.844 114.832 115.700 -0.039 0.000 2.442 58 S HA 0.022 4.492 4.470 0.000 0.000 0.236 58 S C 1.820 176.401 174.600 -0.032 0.000 1.007 58 S CA 0.949 59.125 58.200 -0.040 0.000 0.965 58 S CB -0.196 62.975 63.200 -0.047 0.000 0.773 58 S HN 0.265 nan 8.310 nan 0.000 0.504 59 L N 1.852 123.060 121.223 -0.025 0.000 2.766 59 L HA 0.242 4.582 4.340 0.000 0.000 0.242 59 L C 2.232 179.089 176.870 -0.022 0.000 1.136 59 L CA 0.438 55.268 54.840 -0.017 0.000 0.933 59 L CB -0.068 41.988 42.059 -0.005 0.000 1.241 59 L HN 0.427 nan 8.230 nan 0.000 0.522 60 S N 0.122 115.799 115.700 -0.039 0.000 2.440 60 S HA -0.155 4.315 4.470 0.000 0.000 0.238 60 S C 1.676 176.246 174.600 -0.049 0.000 1.010 60 S CA 0.959 59.123 58.200 -0.059 0.000 0.972 60 S CB -0.408 62.727 63.200 -0.109 0.000 0.774 60 S HN 0.481 nan 8.310 nan 0.000 0.501 61 L N 0.291 121.492 121.223 -0.038 0.000 2.492 61 L HA 0.298 4.638 4.340 0.000 0.000 0.223 61 L C 0.453 177.312 176.870 -0.018 0.000 1.132 61 L CA 0.234 55.057 54.840 -0.029 0.000 0.850 61 L CB -0.292 41.751 42.059 -0.026 0.000 0.966 61 L HN 0.284 nan 8.230 nan 0.000 0.454 62 L N 1.861 123.075 121.223 -0.014 0.000 2.275 62 L HA 0.355 4.695 4.340 0.000 0.000 0.288 62 L C -2.037 174.831 176.870 -0.004 0.000 1.046 62 L CA -2.017 52.820 54.840 -0.006 0.000 0.805 62 L CB 1.057 43.114 42.059 -0.002 0.000 1.193 62 L HN -0.198 nan 8.230 nan 0.000 0.426 63 P HA 0.026 nan 4.420 nan 0.000 0.270 63 P C 0.402 177.705 177.300 0.005 0.000 1.223 63 P CA -0.215 62.886 63.100 0.001 0.000 0.785 63 P CB 0.994 32.695 31.700 0.001 0.000 0.923 64 A N 2.691 125.514 122.820 0.005 0.000 1.903 64 A HA -0.251 4.069 4.320 0.000 0.000 0.219 64 A C 2.095 179.685 177.584 0.010 0.000 1.191 64 A CA 3.062 55.103 52.037 0.008 0.000 0.638 64 A CB -2.221 16.781 19.000 0.004 0.000 0.823 64 A HN 0.694 nan 8.150 nan 0.000 0.451 65 T N -2.190 112.369 114.554 0.008 0.000 2.833 65 T HA -0.168 4.182 4.350 0.000 0.000 0.269 65 T C 1.801 176.508 174.700 0.012 0.000 1.054 65 T CA 1.788 63.894 62.100 0.011 0.000 1.135 65 T CB -0.199 68.674 68.868 0.009 0.000 0.869 65 T HN 0.416 nan 8.240 nan 0.000 0.466 66 K N 1.436 121.842 120.400 0.010 0.000 2.057 66 K HA 0.184 4.504 4.320 0.000 0.000 0.206 66 K C 2.197 178.805 176.600 0.013 0.000 1.050 66 K CA 1.022 57.315 56.287 0.010 0.000 0.935 66 K CB -0.869 31.635 32.500 0.007 0.000 0.715 66 K HN 0.462 nan 8.250 nan 0.000 0.439 67 L N -0.207 121.024 121.223 0.014 0.000 2.042 67 L HA -0.098 4.242 4.340 0.000 0.000 0.210 67 L C 2.443 179.326 176.870 0.022 0.000 1.076 67 L CA 1.479 56.330 54.840 0.018 0.000 0.749 67 L CB -1.057 41.013 42.059 0.019 0.000 0.893 67 L HN 0.449 nan 8.230 nan 0.000 0.432 68 G N -0.579 108.233 108.800 0.020 0.000 2.476 68 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 68 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 68 G C 1.731 176.644 174.900 0.023 0.000 1.164 68 G CA 1.090 46.203 45.100 0.023 0.000 0.768 68 G HN 0.373 nan 8.290 nan 0.000 0.560 69 S N 0.536 116.248 115.700 0.019 0.000 2.368 69 S HA -0.063 4.407 4.470 0.000 0.000 0.225 69 S C 2.291 176.903 174.600 0.020 0.000 1.030 69 S CA 1.046 59.257 58.200 0.018 0.000 0.999 69 S CB -0.246 62.963 63.200 0.015 0.000 0.844 69 S HN 0.395 nan 8.310 nan 0.000 0.459 70 I N 1.755 122.337 120.570 0.021 0.000 2.127 70 I HA -0.260 3.910 4.170 0.000 0.000 0.241 70 I C 2.736 178.871 176.117 0.030 0.000 1.075 70 I CA 1.278 62.593 61.300 0.024 0.000 1.334 70 I CB -0.537 37.477 38.000 0.024 0.000 1.040 70 I HN 0.279 nan 8.210 nan 0.000 0.405 71 A N 0.844 123.683 122.820 0.032 0.000 1.902 71 A HA -0.164 4.156 4.320 0.000 0.000 0.217 71 A C 2.308 179.914 177.584 0.036 0.000 1.181 71 A CA 1.514 53.574 52.037 0.038 0.000 0.623 71 A CB -0.815 18.209 19.000 0.041 0.000 0.818 71 A HN 0.390 nan 8.150 nan 0.000 0.443 72 I N -0.759 119.828 120.570 0.029 0.000 2.252 72 I HA -0.283 3.887 4.170 0.000 0.000 0.245 72 I C 2.827 178.957 176.117 0.023 0.000 1.102 72 I CA 1.754 63.068 61.300 0.025 0.000 1.385 72 I CB -0.307 37.705 38.000 0.020 0.000 1.064 72 I HN 0.534 nan 8.210 nan 0.000 0.414 73 Q N 0.942 120.755 119.800 0.022 0.000 2.079 73 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 73 Q C 2.222 178.237 176.000 0.025 0.000 0.974 73 Q CA 1.779 57.594 55.803 0.021 0.000 0.840 73 Q CB -0.249 28.500 28.738 0.019 0.000 0.898 73 Q HN 0.545 nan 8.270 nan 0.000 0.430 74 G N 0.632 109.450 108.800 0.031 0.000 2.491 74 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 74 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 74 G C 1.480 176.404 174.900 0.041 0.000 1.180 74 G CA 1.172 46.294 45.100 0.037 0.000 0.774 74 G HN 0.514 nan 8.290 nan 0.000 0.562 75 A N 0.558 123.403 122.820 0.042 0.000 1.908 75 A HA 0.003 4.323 4.320 0.000 0.000 0.218 75 A C 2.446 180.048 177.584 0.031 0.000 1.181 75 A CA 1.506 53.569 52.037 0.043 0.000 0.627 75 A CB -0.371 18.652 19.000 0.039 0.000 0.818 75 A HN 0.408 nan 8.150 nan 0.000 0.445 76 I N -0.629 119.954 120.570 0.022 0.000 2.202 76 I HA -0.241 3.929 4.170 0.000 0.000 0.242 76 I C 2.516 178.643 176.117 0.017 0.000 1.091 76 I CA 1.522 62.831 61.300 0.015 0.000 1.368 76 I CB -0.450 37.556 38.000 0.011 0.000 1.058 76 I HN 0.413 nan 8.210 nan 0.000 0.410 77 E N 0.763 120.975 120.200 0.021 0.000 2.058 77 E HA -0.291 4.059 4.350 0.000 0.000 0.194 77 E C 2.132 178.747 176.600 0.024 0.000 0.997 77 E CA 1.378 57.790 56.400 0.021 0.000 0.801 77 E CB -0.054 29.659 29.700 0.022 0.000 0.746 77 E HN 0.235 nan 8.360 nan 0.000 0.450 78 K N 0.605 121.024 120.400 0.032 0.000 2.063 78 K HA -0.122 4.198 4.320 0.000 0.000 0.208 78 K C 1.884 178.503 176.600 0.031 0.000 1.048 78 K CA 1.286 57.597 56.287 0.040 0.000 0.928 78 K CB -0.324 32.213 32.500 0.061 0.000 0.713 78 K HN 0.131 nan 8.250 nan 0.000 0.442 79 A N -0.298 122.537 122.820 0.024 0.000 2.070 79 A HA 0.048 4.368 4.320 0.000 0.000 0.220 79 A C 1.438 179.027 177.584 0.009 0.000 1.159 79 A CA 1.352 53.396 52.037 0.013 0.000 0.656 79 A CB -0.866 18.138 19.000 0.007 0.000 0.800 79 A HN 0.453 nan 8.150 nan 0.000 0.453 80 G N -0.619 108.188 108.800 0.011 0.000 2.246 80 G HA2 -0.220 3.740 3.960 0.000 0.000 0.273 80 G HA3 -0.220 3.740 3.960 0.000 0.000 0.273 80 G C 0.076 174.978 174.900 0.004 0.000 1.055 80 G CA 0.549 45.654 45.100 0.008 0.000 0.851 80 G HN 1.511 nan 8.290 nan 0.000 0.500 81 I N -3.182 117.390 120.570 0.004 0.000 2.797 81 I HA 0.858 5.028 4.170 0.000 0.000 0.307 81 I C -2.256 173.862 176.117 0.002 0.000 1.033 81 I CA -3.391 57.909 61.300 0.001 0.000 1.071 81 I CB 1.665 39.664 38.000 -0.002 0.000 1.255 81 I HN -0.116 nan 8.210 nan 0.000 0.445 82 P HA 0.221 nan 4.420 nan 0.000 0.271 82 P C -0.216 177.085 177.300 0.001 0.000 1.218 82 P CA -0.376 62.724 63.100 0.001 0.000 0.780 82 P CB 0.691 32.391 31.700 0.001 0.000 0.901 83 K N 1.445 121.846 120.400 0.002 0.000 2.147 83 K HA -0.150 4.170 4.320 0.000 0.000 0.205 83 K C 1.575 178.175 176.600 -0.001 0.000 1.049 83 K CA 1.187 57.474 56.287 0.001 0.000 0.936 83 K CB -0.012 32.490 32.500 0.003 0.000 0.722 83 K HN 0.563 nan 8.250 nan 0.000 0.446 84 E N 0.953 121.152 120.200 -0.001 0.000 2.409 84 E HA -0.181 4.169 4.350 0.000 0.000 0.198 84 E C 1.202 177.800 176.600 -0.004 0.000 1.024 84 E CA 0.831 57.230 56.400 -0.002 0.000 0.861 84 E CB -0.068 29.632 29.700 -0.000 0.000 0.788 84 E HN 0.297 nan 8.360 nan 0.000 0.521 85 E N 0.973 121.170 120.200 -0.005 0.000 2.208 85 E HA 0.013 4.363 4.350 0.000 0.000 0.193 85 E C 0.408 177.001 176.600 -0.012 0.000 0.988 85 E CA 0.155 56.551 56.400 -0.007 0.000 0.828 85 E CB 0.222 29.918 29.700 -0.006 0.000 0.763 85 E HN 0.075 nan 8.360 nan 0.000 0.478 86 V N 3.345 123.251 119.914 -0.014 0.000 2.450 86 V HA -0.044 4.076 4.120 0.000 0.000 0.281 86 V C 1.373 177.452 176.094 -0.024 0.000 1.019 86 V CA 0.339 62.626 62.300 -0.022 0.000 1.062 86 V CB 0.869 32.679 31.823 -0.021 0.000 0.979 86 V HN 0.013 nan 8.190 nan 0.000 0.477 87 K N 3.221 123.600 120.400 -0.034 0.000 2.211 87 K HA 0.228 4.548 4.320 0.000 0.000 0.201 87 K C 0.625 177.202 176.600 -0.039 0.000 1.052 87 K CA 0.547 56.816 56.287 -0.030 0.000 0.973 87 K CB 0.561 33.045 32.500 -0.027 0.000 0.766 87 K HN 0.813 nan 8.250 nan 0.000 0.466 88 E N -1.298 118.860 120.200 -0.071 0.000 2.388 88 E HA 0.530 4.880 4.350 0.000 0.000 0.280 88 E C -2.006 174.506 176.600 -0.147 0.000 1.019 88 E CA -0.558 55.786 56.400 -0.093 0.000 0.806 88 E CB 1.998 31.623 29.700 -0.125 0.000 1.246 88 E HN 0.015 nan 8.360 nan 0.000 0.443 89 A N 2.336 125.098 122.820 -0.097 0.000 2.422 89 A HA 0.698 5.018 4.320 0.000 0.000 0.302 89 A C -2.025 175.629 177.584 0.116 0.000 1.041 89 A CA -0.503 51.502 52.037 -0.054 0.000 0.708 89 A CB 0.923 19.927 19.000 0.008 0.000 1.257 89 A HN 0.416 nan 8.150 nan 0.000 0.414 90 Y N 1.863 122.161 120.300 -0.003 0.000 2.361 90 Y HA 0.659 5.209 4.550 0.000 0.000 0.337 90 Y C -0.160 175.735 175.900 -0.008 0.000 0.965 90 Y CA -1.875 56.220 58.100 -0.007 0.000 1.091 90 Y CB 1.957 40.409 38.460 -0.015 0.000 1.182 90 Y HN 0.525 nan 8.280 nan 0.000 0.450 91 M N 2.494 122.180 119.600 0.144 0.000 2.259 91 M HA 0.441 4.921 4.480 0.000 0.000 0.304 91 M C 0.424 176.748 176.300 0.039 0.000 1.019 91 M CA -0.782 54.564 55.300 0.076 0.000 0.922 91 M CB 1.886 34.519 32.600 0.054 0.000 1.600 91 M HN 0.778 nan 8.290 nan 0.000 0.433 92 G N 2.154 110.971 108.800 0.028 0.000 2.483 92 G HA2 0.365 4.325 3.960 0.000 0.000 0.248 92 G HA3 0.365 4.325 3.960 0.000 0.000 0.248 92 G C -0.350 174.550 174.900 0.000 0.000 1.248 92 G CA -0.274 44.829 45.100 0.005 0.000 0.838 92 G HN 0.878 nan 8.290 nan 0.000 0.566 93 N N 1.204 119.895 118.700 -0.014 0.000 3.392 93 N HA 0.033 4.773 4.740 0.000 0.000 0.223 93 N C 0.214 175.705 175.510 -0.032 0.000 1.137 93 N CA -0.674 52.364 53.050 -0.019 0.000 0.991 93 N CB 1.303 39.784 38.487 -0.010 0.000 1.602 93 N HN 0.147 nan 8.380 nan 0.000 0.702 94 V N 2.985 122.872 119.914 -0.045 0.000 2.599 94 V HA 0.136 4.256 4.120 0.000 0.000 0.245 94 V C 0.731 176.791 176.094 -0.057 0.000 1.046 94 V CA 0.878 63.144 62.300 -0.057 0.000 1.065 94 V CB -0.032 31.743 31.823 -0.081 0.000 0.703 94 V HN 0.578 nan 8.190 nan 0.000 0.464 95 L N 0.713 121.904 121.223 -0.053 0.000 2.435 95 L HA 0.368 4.708 4.340 0.000 0.000 0.253 95 L C 0.794 177.643 176.870 -0.036 0.000 1.087 95 L CA 0.104 54.914 54.840 -0.051 0.000 0.950 95 L CB 1.019 43.042 42.059 -0.060 0.000 1.304 95 L HN 0.166 nan 8.230 nan 0.000 0.453 96 Q N 1.137 120.918 119.800 -0.031 0.000 2.392 96 Q HA 0.125 4.465 4.340 0.000 0.000 0.203 96 Q C 1.284 177.274 176.000 -0.017 0.000 0.917 96 Q CA -0.071 55.720 55.803 -0.021 0.000 0.939 96 Q CB 0.609 29.335 28.738 -0.020 0.000 1.063 96 Q HN 0.722 nan 8.270 nan 0.000 0.516 97 G N 0.037 108.824 108.800 -0.021 0.000 2.313 97 G HA2 0.291 4.251 3.960 0.000 0.000 0.250 97 G HA3 0.291 4.251 3.960 0.000 0.000 0.250 97 G C 0.872 175.766 174.900 -0.010 0.000 1.281 97 G CA 0.268 45.358 45.100 -0.016 0.000 0.917 97 G HN 0.337 nan 8.290 nan 0.000 0.501 98 G N 1.904 110.702 108.800 -0.003 0.000 2.184 98 G HA2 -0.283 3.677 3.960 0.000 0.000 0.264 98 G HA3 -0.283 3.677 3.960 0.000 0.000 0.264 98 G C 0.873 175.773 174.900 0.001 0.000 0.975 98 G CA 0.675 45.776 45.100 0.002 0.000 0.642 98 G HN 0.701 nan 8.290 nan 0.000 0.536 99 E N 0.286 120.484 120.200 -0.002 0.000 2.482 99 E HA 0.381 4.731 4.350 0.000 0.000 0.196 99 E C 1.559 178.160 176.600 0.001 0.000 1.047 99 E CA 0.423 56.822 56.400 -0.001 0.000 0.869 99 E CB 0.065 29.764 29.700 -0.003 0.000 0.836 99 E HN 1.574 nan 8.360 nan 0.000 0.520 100 G N 1.610 110.411 108.800 0.001 0.000 2.712 100 G HA2 -0.278 3.682 3.960 0.000 0.000 0.683 100 G HA3 -0.278 3.682 3.960 0.000 0.000 0.683 100 G C -0.682 174.219 174.900 0.002 0.000 1.320 100 G CA -0.687 44.415 45.100 0.002 0.000 0.847 100 G HN 0.183 nan 8.290 nan 0.000 0.553 101 Q N 0.105 119.907 119.800 0.003 0.000 2.330 101 Q HA 0.458 4.798 4.340 0.000 0.000 0.279 101 Q C 1.093 177.095 176.000 0.004 0.000 1.024 101 Q CA 0.859 56.663 55.803 0.003 0.000 0.900 101 Q CB 0.301 29.041 28.738 0.004 0.000 1.221 101 Q HN 2.472 nan 8.270 nan 0.000 0.396 102 A N 4.624 127.446 122.820 0.004 0.000 2.251 102 A HA -0.140 4.180 4.320 0.000 0.000 0.283 102 A C -1.957 175.633 177.584 0.009 0.000 1.415 102 A CA 0.174 52.215 52.037 0.007 0.000 0.742 102 A CB -1.244 17.762 19.000 0.010 0.000 1.151 102 A HN 0.801 nan 8.150 nan 0.000 0.354 103 P HA -0.187 nan 4.420 nan 0.000 0.216 103 P C 1.817 179.126 177.300 0.015 0.000 1.157 103 P CA 2.145 65.250 63.100 0.008 0.000 0.880 103 P CB -0.044 31.658 31.700 0.004 0.000 0.791 104 T N -0.850 113.717 114.554 0.021 0.000 2.746 104 T HA -0.181 4.169 4.350 0.000 0.000 0.267 104 T C 1.898 176.617 174.700 0.031 0.000 1.039 104 T CA 1.538 63.658 62.100 0.033 0.000 1.142 104 T CB -0.513 68.387 68.868 0.053 0.000 0.866 104 T HN 0.027 nan 8.240 nan 0.000 0.444 105 R N 1.326 121.842 120.500 0.028 0.000 2.091 105 R HA -0.064 4.276 4.340 0.000 0.000 0.238 105 R C 2.438 178.748 176.300 0.018 0.000 1.136 105 R CA 1.600 57.714 56.100 0.023 0.000 0.959 105 R CB -0.449 29.863 30.300 0.020 0.000 0.856 105 R HN 0.495 nan 8.270 nan 0.000 0.437 106 Q N -0.689 119.120 119.800 0.015 0.000 2.061 106 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 106 Q C 2.147 178.156 176.000 0.014 0.000 0.984 106 Q CA 1.807 57.617 55.803 0.013 0.000 0.846 106 Q CB -0.283 28.461 28.738 0.010 0.000 0.902 106 Q HN 0.481 nan 8.270 nan 0.000 0.421 107 A N 0.343 123.173 122.820 0.016 0.000 1.902 107 A HA -0.145 4.175 4.320 0.000 0.000 0.217 107 A C 2.339 179.934 177.584 0.018 0.000 1.181 107 A CA 1.452 53.500 52.037 0.018 0.000 0.623 107 A CB -0.675 18.337 19.000 0.021 0.000 0.818 107 A HN 0.213 nan 8.150 nan 0.000 0.443 108 V N 0.022 119.947 119.914 0.019 0.000 2.283 108 V HA -0.207 3.913 4.120 0.000 0.000 0.243 108 V C 2.557 178.659 176.094 0.013 0.000 1.039 108 V CA 1.851 64.161 62.300 0.017 0.000 1.016 108 V CB -0.707 31.127 31.823 0.019 0.000 0.650 108 V HN 0.565 nan 8.190 nan 0.000 0.449 109 L N 0.464 121.695 121.223 0.013 0.000 2.083 109 L HA -0.070 4.270 4.340 0.000 0.000 0.209 109 L C 2.569 179.445 176.870 0.010 0.000 1.083 109 L CA 1.611 56.458 54.840 0.011 0.000 0.752 109 L CB -1.103 40.962 42.059 0.010 0.000 0.899 109 L HN 0.491 nan 8.230 nan 0.000 0.433 110 G N -0.450 108.356 108.800 0.011 0.000 2.498 110 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 110 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 110 G C 1.477 176.384 174.900 0.011 0.000 1.119 110 G CA 0.681 45.787 45.100 0.010 0.000 0.766 110 G HN 0.464 nan 8.290 nan 0.000 0.552 111 A N -0.418 122.410 122.820 0.012 0.000 2.275 111 A HA 0.502 4.822 4.320 0.000 0.000 0.212 111 A C 1.889 179.480 177.584 0.010 0.000 1.201 111 A CA 1.101 53.145 52.037 0.012 0.000 0.843 111 A CB -0.323 18.685 19.000 0.014 0.000 0.873 111 A HN 1.475 nan 8.150 nan 0.000 0.492 112 G N -1.154 107.652 108.800 0.009 0.000 2.147 112 G HA2 -0.186 3.774 3.960 0.000 0.000 0.244 112 G HA3 -0.186 3.774 3.960 0.000 0.000 0.244 112 G C -0.082 174.822 174.900 0.007 0.000 1.005 112 G CA 0.310 45.415 45.100 0.008 0.000 0.713 112 G HN 0.345 nan 8.290 nan 0.000 0.515 113 L N 1.527 122.754 121.223 0.007 0.000 2.453 113 L HA 0.517 4.857 4.340 0.000 0.000 0.261 113 L C -1.024 175.849 176.870 0.005 0.000 1.179 113 L CA -1.746 53.097 54.840 0.005 0.000 0.813 113 L CB 0.176 42.238 42.059 0.005 0.000 1.110 113 L HN 0.008 nan 8.230 nan 0.000 0.466 114 P HA 0.063 nan 4.420 nan 0.000 0.269 114 P C 0.958 178.261 177.300 0.005 0.000 1.215 114 P CA -0.116 62.986 63.100 0.004 0.000 0.780 114 P CB 0.392 32.093 31.700 0.002 0.000 0.898 115 I N -0.371 120.202 120.570 0.005 0.000 2.850 115 I HA -0.168 4.002 4.170 0.000 0.000 0.266 115 I C 1.523 177.644 176.117 0.007 0.000 1.257 115 I CA 1.445 62.749 61.300 0.006 0.000 1.465 115 I CB -1.047 36.957 38.000 0.006 0.000 1.091 115 I HN 0.185 nan 8.210 nan 0.000 0.467 116 S N -0.263 115.440 115.700 0.005 0.000 2.607 116 S HA 0.057 4.527 4.470 0.000 0.000 0.224 116 S C 0.850 175.453 174.600 0.006 0.000 0.969 116 S CA -0.093 58.111 58.200 0.005 0.000 0.927 116 S CB -1.024 62.178 63.200 0.003 0.000 0.772 116 S HN 0.454 nan 8.310 nan 0.000 0.533 117 T N 5.179 119.737 114.554 0.006 0.000 2.739 117 T HA 0.381 4.731 4.350 0.000 0.000 0.298 117 T C -2.659 172.050 174.700 0.015 0.000 0.929 117 T CA -1.163 60.941 62.100 0.006 0.000 1.014 117 T CB 0.744 69.614 68.868 0.003 0.000 0.914 117 T HN 0.211 nan 8.240 nan 0.000 0.509 118 P HA 0.327 nan 4.420 nan 0.000 0.271 118 P C -0.769 176.568 177.300 0.062 0.000 1.216 118 P CA -0.467 62.657 63.100 0.040 0.000 0.776 118 P CB 0.417 32.145 31.700 0.046 0.000 0.881 119 C N 1.836 121.183 119.300 0.078 0.000 2.626 119 C HA 0.684 5.144 4.460 0.000 0.000 0.310 119 C C -0.306 174.753 174.990 0.115 0.000 1.191 119 C CA -0.146 58.934 59.018 0.103 0.000 1.517 119 C CB 1.723 29.501 27.740 0.064 0.000 2.102 119 C HN 0.492 nan 8.230 nan 0.000 0.479 120 T N 1.873 116.525 114.554 0.162 0.000 2.921 120 T HA 0.499 4.849 4.350 0.000 0.000 0.297 120 T C -0.508 174.203 174.700 0.019 0.000 1.013 120 T CA -0.286 61.846 62.100 0.053 0.000 0.990 120 T CB 1.709 70.536 68.868 -0.068 0.000 1.023 120 T HN 0.642 nan 8.240 nan 0.000 0.447 121 T N 4.067 118.610 114.554 -0.018 0.000 2.795 121 T HA 0.540 4.890 4.350 0.000 0.000 0.282 121 T C -0.108 174.557 174.700 -0.059 0.000 0.980 121 T CA -0.687 61.401 62.100 -0.020 0.000 1.012 121 T CB 0.390 69.252 68.868 -0.010 0.000 0.936 121 T HN 0.316 nan 8.240 nan 0.000 0.457 122 I N 3.714 124.250 120.570 -0.057 0.000 2.441 122 I HA 0.434 4.604 4.170 0.000 0.000 0.295 122 I C 0.091 176.178 176.117 -0.050 0.000 0.994 122 I CA -0.936 60.317 61.300 -0.078 0.000 1.144 122 I CB 1.559 39.505 38.000 -0.089 0.000 1.314 122 I HN 0.561 nan 8.210 nan 0.000 0.445 123 N N 5.280 123.949 118.700 -0.051 0.000 2.617 123 N HA 0.196 4.936 4.740 0.000 0.000 0.263 123 N C -0.568 174.920 175.510 -0.036 0.000 1.074 123 N CA -0.260 52.766 53.050 -0.041 0.000 0.841 123 N CB 0.996 39.459 38.487 -0.040 0.000 1.221 123 N HN 0.571 nan 8.380 nan 0.000 0.529 124 K N 3.748 124.130 120.400 -0.030 0.000 3.010 124 K HA 0.257 4.577 4.320 0.000 0.000 0.211 124 K C -0.394 176.193 176.600 -0.022 0.000 1.146 124 K CA -0.423 55.852 56.287 -0.019 0.000 1.070 124 K CB -0.079 32.416 32.500 -0.010 0.000 0.908 124 K HN 0.348 nan 8.250 nan 0.000 0.463 128 S N 0.500 116.205 115.700 0.007 0.000 2.365 128 S HA -0.120 4.350 4.470 0.000 0.000 0.225 128 S C 2.046 176.648 174.600 0.004 0.000 1.039 128 S CA 2.059 60.256 58.200 -0.005 0.000 1.033 128 S CB -0.489 62.702 63.200 -0.015 0.000 0.887 128 S HN 1.053 nan 8.310 nan 0.000 0.447 129 G N 0.998 109.809 108.800 0.019 0.000 2.422 129 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 129 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 129 G C 1.373 176.284 174.900 0.017 0.000 1.146 129 G CA 0.955 46.070 45.100 0.026 0.000 0.769 129 G HN 0.473 nan 8.290 nan 0.000 0.547 130 M N -0.355 119.253 119.600 0.014 0.000 2.193 130 M HA 0.183 4.663 4.480 0.000 0.000 0.265 130 M C 2.453 178.723 176.300 -0.049 0.000 1.071 130 M CA 1.495 56.791 55.300 -0.007 0.000 1.140 130 M CB 0.061 32.670 32.600 0.014 0.000 1.369 130 M HN 0.136 nan 8.290 nan 0.000 0.423 131 K N 1.022 121.401 120.400 -0.036 0.000 2.097 131 K HA -0.042 4.278 4.320 0.000 0.000 0.206 131 K C 1.708 178.272 176.600 -0.061 0.000 1.049 131 K CA 1.805 58.056 56.287 -0.060 0.000 0.933 131 K CB -0.613 31.866 32.500 -0.034 0.000 0.717 131 K HN 0.439 nan 8.250 nan 0.000 0.442 132 A N 0.642 123.451 122.820 -0.017 0.000 1.883 132 A HA -0.149 4.171 4.320 0.000 0.000 0.217 132 A C 2.245 179.874 177.584 0.075 0.000 1.186 132 A CA 1.892 53.962 52.037 0.055 0.000 0.624 132 A CB -0.698 18.347 19.000 0.076 0.000 0.822 132 A HN 0.348 nan 8.150 nan 0.000 0.444 133 I N -0.926 119.633 120.570 -0.018 0.000 2.226 133 I HA -0.309 3.861 4.170 0.000 0.000 0.245 133 I C 2.732 178.729 176.117 -0.201 0.000 1.100 133 I CA 1.603 62.861 61.300 -0.071 0.000 1.374 133 I CB -0.349 37.608 38.000 -0.072 0.000 1.057 133 I HN 0.340 nan 8.210 nan 0.000 0.413 134 M N -0.321 119.057 119.600 -0.370 0.000 2.080 134 M HA -0.262 4.218 4.480 0.000 0.000 0.260 134 M C 2.406 178.440 176.300 -0.444 0.000 1.068 134 M CA 2.103 56.891 55.300 -0.854 0.000 1.109 134 M CB -0.380 31.740 32.600 -0.800 0.000 1.342 134 M HN 0.194 nan 8.290 nan 0.000 0.405 135 M N -0.573 118.956 119.600 -0.119 0.000 2.254 135 M HA -0.071 4.409 4.480 0.000 0.000 0.265 135 M C 2.431 178.896 176.300 0.275 0.000 1.066 135 M CA 1.398 56.754 55.300 0.093 0.000 1.123 135 M CB -0.505 32.130 32.600 0.058 0.000 1.388 135 M HN 0.360 nan 8.290 nan 0.000 0.425 136 A N -0.093 122.869 122.820 0.236 0.000 1.902 136 A HA -0.139 4.181 4.320 0.000 0.000 0.217 136 A C 2.297 179.877 177.584 -0.006 0.000 1.181 136 A CA 2.093 54.125 52.037 -0.008 0.000 0.623 136 A CB -0.835 18.080 19.000 -0.142 0.000 0.818 136 A HN 0.422 nan 8.150 nan 0.000 0.443 137 S N -0.203 115.491 115.700 -0.011 0.000 2.370 137 S HA -0.250 4.220 4.470 0.000 0.000 0.226 137 S C 2.091 176.776 174.600 0.141 0.000 1.033 137 S CA 1.738 59.977 58.200 0.065 0.000 1.011 137 S CB -0.369 62.896 63.200 0.108 0.000 0.852 137 S HN 0.714 nan 8.310 nan 0.000 0.457 138 Q N 0.483 120.385 119.800 0.170 0.000 2.084 138 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 138 Q C 2.481 178.530 176.000 0.082 0.000 0.978 138 Q CA 1.492 57.397 55.803 0.171 0.000 0.844 138 Q CB -0.305 28.549 28.738 0.193 0.000 0.898 138 Q HN 0.506 nan 8.270 nan 0.000 0.426 139 S N 0.451 116.209 115.700 0.096 0.000 2.356 139 S HA -0.117 4.353 4.470 0.000 0.000 0.223 139 S C 1.906 176.502 174.600 -0.006 0.000 1.032 139 S CA 0.845 59.090 58.200 0.076 0.000 1.005 139 S CB -0.182 63.082 63.200 0.107 0.000 0.867 139 S HN 0.289 nan 8.310 nan 0.000 0.449 140 L N 0.682 121.904 121.223 -0.002 0.000 2.017 140 L HA -0.134 4.206 4.340 0.000 0.000 0.208 140 L C 2.814 179.667 176.870 -0.028 0.000 1.073 140 L CA 1.711 56.543 54.840 -0.014 0.000 0.745 140 L CB -0.525 41.532 42.059 -0.004 0.000 0.894 140 L HN 0.389 nan 8.230 nan 0.000 0.432 141 M N -1.219 118.375 119.600 -0.009 0.000 2.106 141 M HA -0.283 4.197 4.480 0.000 0.000 0.259 141 M C 2.310 178.558 176.300 -0.086 0.000 1.068 141 M CA 1.557 56.844 55.300 -0.021 0.000 1.100 141 M CB -0.652 31.959 32.600 0.019 0.000 1.351 141 M HN 0.388 nan 8.290 nan 0.000 0.404 142 C N 0.152 119.345 119.300 -0.179 0.000 2.472 142 C HA 0.123 4.583 4.460 0.000 0.000 0.278 142 C C 1.752 176.528 174.990 -0.357 0.000 1.447 142 C CA 0.669 59.460 59.018 -0.377 0.000 1.773 142 C CB -1.570 25.680 27.740 -0.817 0.000 1.793 142 C HN 0.875 nan 8.230 nan 0.000 0.544 143 G N -0.196 108.495 108.800 -0.181 0.000 2.160 143 G HA2 -0.285 3.675 3.960 0.000 0.000 0.251 143 G HA3 -0.285 3.675 3.960 0.000 0.000 0.251 143 G C 0.296 175.221 174.900 0.041 0.000 1.008 143 G CA 0.718 45.783 45.100 -0.057 0.000 0.724 143 G HN 0.748 nan 8.290 nan 0.000 0.514 144 H N -0.894 118.185 119.070 0.014 0.000 2.512 144 H HA 0.167 4.723 4.556 0.000 0.000 0.279 144 H C 1.206 176.535 175.328 0.000 0.000 0.999 144 H CA 0.982 57.038 56.048 0.013 0.000 1.283 144 H CB 0.321 30.098 29.762 0.025 0.000 1.421 144 H HN 0.380 nan 8.280 nan 0.000 0.554 145 Q N 0.267 120.129 119.800 0.102 0.000 2.456 145 Q HA 0.060 4.400 4.340 0.000 0.000 0.283 145 Q C -0.335 175.671 176.000 0.010 0.000 1.084 145 Q CA -0.317 55.507 55.803 0.034 0.000 0.801 145 Q CB 2.134 30.868 28.738 -0.007 0.000 1.434 145 Q HN 0.354 nan 8.270 nan 0.000 0.419 146 D N -1.257 119.142 120.400 -0.001 0.000 2.423 146 D HA 0.111 4.751 4.640 0.000 0.000 0.212 146 D C 0.184 176.473 176.300 -0.018 0.000 1.060 146 D CA 0.306 54.302 54.000 -0.008 0.000 0.872 146 D CB 0.837 41.635 40.800 -0.003 0.000 1.012 146 D HN 0.134 nan 8.370 nan 0.000 0.503 147 V N 0.978 120.876 119.914 -0.027 0.000 2.623 147 V HA 0.497 4.617 4.120 0.000 0.000 0.304 147 V C -0.545 175.514 176.094 -0.058 0.000 1.054 147 V CA -0.585 61.694 62.300 -0.035 0.000 0.882 147 V CB 1.908 33.715 31.823 -0.025 0.000 1.002 147 V HN 0.061 nan 8.190 nan 0.000 0.424 148 M N 3.534 123.089 119.600 -0.075 0.000 2.593 148 M HA 0.674 5.154 4.480 0.000 0.000 0.290 148 M C -1.336 174.909 176.300 -0.091 0.000 1.244 148 M CA -0.918 54.311 55.300 -0.117 0.000 0.857 148 M CB 2.798 35.277 32.600 -0.203 0.000 1.738 148 M HN 0.349 nan 8.290 nan 0.000 0.461 149 V N 1.480 121.339 119.914 -0.091 0.000 2.435 149 V HA 0.876 4.996 4.120 0.000 0.000 0.290 149 V C -0.430 175.630 176.094 -0.056 0.000 1.030 149 V CA -0.496 61.772 62.300 -0.053 0.000 0.881 149 V CB 1.419 33.228 31.823 -0.024 0.000 0.983 149 V HN 0.921 nan 8.190 nan 0.000 0.445 150 A N 3.209 126.015 122.820 -0.024 0.000 2.449 150 A HA 1.030 5.350 4.320 0.000 0.000 0.302 150 A C 0.036 177.636 177.584 0.027 0.000 1.048 150 A CA 0.160 52.204 52.037 0.012 0.000 0.708 150 A CB 2.102 21.105 19.000 0.005 0.000 1.274 150 A HN 1.328 nan 8.150 nan 0.000 0.410 151 G N -0.397 108.431 108.800 0.046 0.000 2.512 151 G HA2 0.727 4.687 3.960 0.000 0.000 0.186 151 G HA3 0.727 4.687 3.960 0.000 0.000 0.186 151 G C -0.259 174.666 174.900 0.042 0.000 1.189 151 G CA 0.426 45.550 45.100 0.040 0.000 0.994 151 G HN 1.985 nan 8.290 nan 0.000 0.506 152 G N -0.522 108.301 108.800 0.038 0.000 2.673 152 G HA2 0.731 4.691 3.960 0.000 0.000 0.292 152 G HA3 0.731 4.691 3.960 0.000 0.000 0.292 152 G C -0.788 174.129 174.900 0.028 0.000 1.450 152 G CA 0.045 45.163 45.100 0.031 0.000 0.837 152 G HN 1.479 nan 8.290 nan 0.000 0.505 153 M N -0.221 119.390 119.600 0.019 0.000 2.465 153 M HA 0.924 5.404 4.480 0.000 0.000 0.284 153 M C -1.784 174.519 176.300 0.004 0.000 1.212 153 M CA -0.959 54.351 55.300 0.016 0.000 0.910 153 M CB 2.792 35.403 32.600 0.017 0.000 1.725 153 M HN 0.489 nan 8.290 nan 0.000 0.477 154 E N 0.701 120.904 120.200 0.005 0.000 2.381 154 E HA 0.460 4.810 4.350 0.000 0.000 0.286 154 E C -2.019 174.586 176.600 0.008 0.000 0.960 154 E CA -0.132 56.265 56.400 -0.005 0.000 0.793 154 E CB 2.455 32.138 29.700 -0.027 0.000 1.225 154 E HN 0.731 nan 8.360 nan 0.000 0.420 155 S N 4.859 120.566 115.700 0.011 0.000 2.532 155 S HA 0.299 4.769 4.470 0.000 0.000 0.256 155 S C 0.588 175.217 174.600 0.048 0.000 1.298 155 S CA -0.382 57.834 58.200 0.027 0.000 1.166 155 S CB 0.125 63.334 63.200 0.016 0.000 1.022 155 S HN 0.690 nan 8.310 nan 0.000 0.480 156 M N 1.907 121.559 119.600 0.087 0.000 2.394 156 M HA -0.024 4.456 4.480 0.000 0.000 0.264 156 M C 2.133 178.614 176.300 0.303 0.000 1.073 156 M CA 0.864 56.248 55.300 0.141 0.000 1.111 156 M CB -0.290 32.364 32.600 0.090 0.000 1.401 156 M HN 0.518 nan 8.290 nan 0.000 0.448 157 S N 0.821 116.646 115.700 0.208 0.000 2.399 157 S HA -0.053 4.417 4.470 0.000 0.000 0.231 157 S C 1.400 175.983 174.600 -0.029 0.000 1.022 157 S CA 1.002 59.182 58.200 -0.032 0.000 0.983 157 S CB -0.252 62.868 63.200 -0.134 0.000 0.803 157 S HN 0.504 nan 8.310 nan 0.000 0.480 158 N N 1.053 119.760 118.700 0.013 0.000 2.230 158 N HA 0.137 4.877 4.740 0.000 0.000 0.202 158 N C -0.468 175.044 175.510 0.003 0.000 1.119 158 N CA 0.083 53.133 53.050 0.000 0.000 0.851 158 N CB 0.570 39.055 38.487 -0.004 0.000 0.990 158 N HN 0.153 nan 8.380 nan 0.000 0.497 159 V N 4.272 124.193 119.914 0.011 0.000 2.521 159 V HA 0.123 4.243 4.120 0.000 0.000 0.286 159 V C -1.509 174.532 176.094 -0.089 0.000 1.034 159 V CA -0.715 61.566 62.300 -0.032 0.000 1.045 159 V CB 0.889 32.689 31.823 -0.038 0.000 0.974 159 V HN 0.131 nan 8.190 nan 0.000 0.480 160 P HA 0.404 nan 4.420 nan 0.000 0.287 160 P C -1.301 175.884 177.300 -0.190 0.000 1.296 160 P CA -0.669 62.389 63.100 -0.070 0.000 0.811 160 P CB 0.953 32.663 31.700 0.017 0.000 1.211 161 Y N -1.133 119.180 120.300 0.022 0.000 2.403 161 Y HA 0.433 4.983 4.550 0.000 0.000 0.323 161 Y C 0.754 176.660 175.900 0.010 0.000 1.226 161 Y CA -0.333 57.778 58.100 0.018 0.000 1.235 161 Y CB 1.311 39.782 38.460 0.019 0.000 1.248 161 Y HN 0.118 nan 8.280 nan 0.000 0.489 162 V N 0.574 120.583 119.914 0.159 0.000 2.823 162 V HA 0.648 4.768 4.120 0.000 0.000 0.312 162 V C -0.753 175.386 176.094 0.076 0.000 1.072 162 V CA -1.155 61.197 62.300 0.087 0.000 0.937 162 V CB 1.998 33.846 31.823 0.042 0.000 1.013 162 V HN 0.849 nan 8.190 nan 0.000 0.430 163 M N 3.351 122.981 119.600 0.050 0.000 2.326 163 M HA 0.522 5.002 4.480 0.000 0.000 0.306 163 M C -0.509 175.805 176.300 0.023 0.000 1.054 163 M CA -0.363 54.958 55.300 0.034 0.000 0.922 163 M CB 1.511 34.127 32.600 0.026 0.000 1.632 163 M HN 0.952 nan 8.290 nan 0.000 0.436 164 N N 3.191 121.902 118.700 0.019 0.000 2.441 164 N HA 0.057 4.797 4.740 0.000 0.000 0.251 164 N C -0.489 175.028 175.510 0.012 0.000 1.242 164 N CA 0.020 53.078 53.050 0.014 0.000 0.898 164 N CB 0.668 39.162 38.487 0.012 0.000 1.100 164 N HN 0.532 nan 8.380 nan 0.000 0.443 165 R N 1.148 121.654 120.500 0.010 0.000 2.543 165 R HA 0.351 4.691 4.340 0.000 0.000 0.277 165 R C 0.400 176.706 176.300 0.009 0.000 1.074 165 R CA 0.495 56.601 56.100 0.009 0.000 1.076 165 R CB 0.156 30.461 30.300 0.007 0.000 0.993 165 R HN 0.786 nan 8.270 nan 0.000 0.459 166 G N 1.216 110.022 108.800 0.010 0.000 2.331 166 G HA2 -0.160 3.800 3.960 0.000 0.000 0.479 166 G HA3 -0.160 3.800 3.960 0.000 0.000 0.479 166 G C -1.277 173.630 174.900 0.013 0.000 1.262 166 G CA -0.701 44.405 45.100 0.011 0.000 1.029 166 G HN 0.585 nan 8.290 nan 0.000 0.487 167 S N 0.739 116.448 115.700 0.015 0.000 2.549 167 S HA 0.506 4.976 4.470 0.000 0.000 0.279 167 S C 0.976 175.589 174.600 0.022 0.000 1.321 167 S CA 0.488 58.700 58.200 0.019 0.000 1.054 167 S CB 0.779 63.992 63.200 0.022 0.000 0.899 167 S HN 1.487 nan 8.310 nan 0.000 0.497 168 T N 2.403 116.971 114.554 0.023 0.000 2.817 168 T HA 0.331 4.681 4.350 0.000 0.000 0.295 168 T C -2.499 172.222 174.700 0.035 0.000 0.958 168 T CA -1.444 60.668 62.100 0.021 0.000 1.157 168 T CB -0.283 68.594 68.868 0.015 0.000 0.898 168 T HN 0.238 nan 8.240 nan 0.000 0.536 169 P HA 0.170 nan 4.420 nan 0.000 0.275 169 P C -0.591 176.753 177.300 0.073 0.000 1.227 169 P CA -0.750 62.385 63.100 0.059 0.000 0.781 169 P CB 0.224 31.949 31.700 0.041 0.000 0.906 170 Y N 1.878 122.179 120.300 0.002 0.000 2.717 170 Y HA 0.262 4.813 4.550 0.000 0.000 0.330 170 Y C 1.640 177.542 175.900 0.002 0.000 1.217 170 Y CA 2.022 60.124 58.100 0.002 0.000 1.506 170 Y CB -0.110 38.352 38.460 0.002 0.000 1.268 170 Y HN 0.818 nan 8.280 nan 0.000 0.561 171 G N 2.222 110.601 108.800 -0.702 0.000 2.194 171 G HA2 0.112 4.072 3.960 0.000 0.000 0.236 171 G HA3 0.112 4.072 3.960 0.000 0.000 0.236 171 G C 0.271 175.035 174.900 -0.226 0.000 0.987 171 G CA -0.161 44.649 45.100 -0.483 0.000 0.635 171 G HN 2.037 nan 8.290 nan 0.000 0.520 172 G N -2.340 106.364 108.800 -0.159 0.000 2.321 172 G HA2 0.509 4.469 3.960 0.000 0.000 0.339 172 G HA3 0.509 4.469 3.960 0.000 0.000 0.339 172 G C -1.288 173.583 174.900 -0.048 0.000 1.518 172 G CA 0.182 45.227 45.100 -0.092 0.000 0.994 172 G HN 1.389 nan 8.290 nan 0.000 0.668 173 V N 1.979 121.871 119.914 -0.036 0.000 2.483 173 V HA 0.516 4.636 4.120 0.000 0.000 0.297 173 V C 0.266 176.353 176.094 -0.012 0.000 1.027 173 V CA -1.014 61.276 62.300 -0.017 0.000 0.855 173 V CB 1.776 33.590 31.823 -0.015 0.000 0.995 173 V HN 0.945 nan 8.190 nan 0.000 0.424 174 K N 5.303 125.703 120.400 -0.000 0.000 2.249 174 K HA 0.480 4.800 4.320 0.000 0.000 0.280 174 K C -1.056 175.557 176.600 0.022 0.000 1.033 174 K CA -0.540 55.752 56.287 0.010 0.000 0.946 174 K CB 1.676 34.186 32.500 0.018 0.000 1.005 174 K HN 0.360 nan 8.250 nan 0.000 0.469 175 L N 3.681 124.920 121.223 0.026 0.000 2.262 175 L HA 0.257 4.597 4.340 0.000 0.000 0.288 175 L C 0.087 177.038 176.870 0.134 0.000 1.035 175 L CA -0.129 54.748 54.840 0.061 0.000 0.820 175 L CB 1.044 43.103 42.059 0.000 0.000 1.204 175 L HN 0.789 nan 8.230 nan 0.000 0.424 176 E N 2.057 122.344 120.200 0.144 0.000 2.313 176 E HA 0.105 4.455 4.350 0.000 0.000 0.272 176 E C -0.635 176.078 176.600 0.189 0.000 1.038 176 E CA -0.585 55.901 56.400 0.144 0.000 0.863 176 E CB 1.740 31.480 29.700 0.066 0.000 1.060 176 E HN 0.336 nan 8.360 nan 0.000 0.402 177 D N 3.021 123.492 120.400 0.118 0.000 2.313 177 D HA 0.062 4.702 4.640 0.000 0.000 0.239 177 D C 0.873 177.098 176.300 -0.125 0.000 1.142 177 D CA -0.045 53.885 54.000 -0.117 0.000 0.847 177 D CB 0.943 41.711 40.800 -0.053 0.000 1.082 177 D HN 0.442 nan 8.370 nan 0.000 0.480 178 L N 4.129 125.248 121.223 -0.173 0.000 2.191 178 L HA -0.153 4.187 4.340 0.000 0.000 0.212 178 L C 2.255 179.057 176.870 -0.114 0.000 1.103 178 L CA 0.578 55.351 54.840 -0.112 0.000 0.769 178 L CB -0.159 41.842 42.059 -0.095 0.000 0.908 178 L HN 0.560 nan 8.230 nan 0.000 0.438 179 I N -0.808 119.680 120.570 -0.136 0.000 2.127 179 I HA -0.302 3.868 4.170 0.000 0.000 0.241 179 I C 2.460 178.510 176.117 -0.112 0.000 1.075 179 I CA 1.358 62.584 61.300 -0.123 0.000 1.334 179 I CB -0.427 37.492 38.000 -0.135 0.000 1.040 179 I HN 0.031 nan 8.210 nan 0.000 0.405 180 V N 0.807 120.673 119.914 -0.081 0.000 2.307 180 V HA -0.275 3.845 4.120 0.000 0.000 0.245 180 V C 2.519 178.566 176.094 -0.077 0.000 1.045 180 V CA 1.933 64.201 62.300 -0.054 0.000 1.024 180 V CB -0.661 31.173 31.823 0.018 0.000 0.651 180 V HN 0.396 nan 8.190 nan 0.000 0.449 181 K N -0.343 120.019 120.400 -0.064 0.000 2.031 181 K HA -0.171 4.149 4.320 0.000 0.000 0.205 181 K C 1.724 178.272 176.600 -0.087 0.000 1.049 181 K CA 1.862 58.112 56.287 -0.062 0.000 0.939 181 K CB -0.071 32.404 32.500 -0.041 0.000 0.717 181 K HN 0.411 nan 8.250 nan 0.000 0.438 182 D N -1.161 119.185 120.400 -0.090 0.000 2.277 182 D HA 0.026 4.666 4.640 0.000 0.000 0.209 182 D C 1.651 177.881 176.300 -0.116 0.000 0.970 182 D CA 0.891 54.834 54.000 -0.095 0.000 0.874 182 D CB 0.082 40.834 40.800 -0.079 0.000 0.982 182 D HN 0.391 nan 8.370 nan 0.000 0.504 183 G N 0.128 108.850 108.800 -0.131 0.000 2.408 183 G HA2 -0.003 3.957 3.960 0.000 0.000 0.213 183 G HA3 -0.003 3.957 3.960 0.000 0.000 0.213 183 G C 1.360 176.139 174.900 -0.202 0.000 1.177 183 G CA 0.169 45.175 45.100 -0.157 0.000 0.802 183 G HN 0.227 nan 8.290 nan 0.000 0.533 184 L N 0.409 121.489 121.223 -0.239 0.000 2.966 184 L HA 0.263 4.603 4.340 0.000 0.000 0.262 184 L C 0.050 176.658 176.870 -0.436 0.000 1.165 184 L CA 0.034 54.636 54.840 -0.396 0.000 0.978 184 L CB 0.963 42.708 42.059 -0.523 0.000 1.337 184 L HN -0.052 nan 8.230 nan 0.000 0.563 185 T N 0.091 114.492 114.554 -0.254 0.000 2.749 185 T HA 0.161 4.511 4.350 0.000 0.000 0.287 185 T C -0.499 174.114 174.700 -0.144 0.000 0.970 185 T CA -0.332 61.664 62.100 -0.173 0.000 0.980 185 T CB 1.817 70.623 68.868 -0.104 0.000 0.924 185 T HN -0.024 nan 8.240 nan 0.000 0.456 186 D N 2.537 122.881 120.400 -0.094 0.000 2.383 186 D HA 0.115 4.755 4.640 0.000 0.000 0.252 186 D C 1.226 177.440 176.300 -0.144 0.000 1.166 186 D CA -0.181 53.782 54.000 -0.062 0.000 0.879 186 D CB 0.867 41.703 40.800 0.061 0.000 1.164 186 D HN 0.158 nan 8.370 nan 0.000 0.462 187 V N 4.041 123.742 119.914 -0.355 0.000 2.343 187 V HA -0.279 3.841 4.120 0.000 0.000 0.247 187 V C 1.280 177.073 176.094 -0.501 0.000 1.051 187 V CA 1.653 63.617 62.300 -0.561 0.000 1.036 187 V CB -0.861 30.401 31.823 -0.935 0.000 0.654 187 V HN 0.680 nan 8.190 nan 0.000 0.451 188 Y N -0.176 120.127 120.300 0.005 0.000 2.314 188 Y HA 0.056 4.606 4.550 0.000 0.000 0.294 188 Y C 2.380 178.288 175.900 0.014 0.000 1.119 188 Y CA 0.853 58.959 58.100 0.010 0.000 1.179 188 Y CB -0.504 37.963 38.460 0.012 0.000 1.025 188 Y HN 0.230 nan 8.280 nan 0.000 0.541 189 N N 0.536 119.324 118.700 0.146 0.000 2.424 189 N HA -0.039 4.701 4.740 0.000 0.000 0.178 189 N C -0.081 175.460 175.510 0.052 0.000 1.060 189 N CA 0.528 53.636 53.050 0.096 0.000 0.901 189 N CB 0.064 38.612 38.487 0.103 0.000 0.979 189 N HN 0.271 nan 8.380 nan 0.000 0.451 190 K N 0.837 121.248 120.400 0.018 0.000 3.096 190 K HA -0.164 4.156 4.320 0.000 0.000 0.266 190 K C -0.310 176.309 176.600 0.032 0.000 1.043 190 K CA 0.538 56.828 56.287 0.004 0.000 0.758 190 K CB -2.028 30.477 32.500 0.008 0.000 1.260 190 K HN 0.465 nan 8.250 nan 0.000 0.481 191 I N -4.434 116.162 120.570 0.043 0.000 2.969 191 I HA 0.422 4.592 4.170 0.000 0.000 0.307 191 I C 0.482 176.652 176.117 0.088 0.000 1.149 191 I CA -1.336 60.013 61.300 0.081 0.000 1.008 191 I CB 1.715 39.765 38.000 0.083 0.000 1.232 191 I HN -0.018 nan 8.210 nan 0.000 0.435 192 H N 4.133 123.226 119.070 0.039 0.000 2.852 192 H HA 0.135 4.691 4.556 -0.000 0.000 0.362 192 H C 0.848 176.141 175.328 -0.058 0.000 1.122 192 H CA 0.316 56.368 56.048 0.008 0.000 1.419 192 H CB 1.260 31.066 29.762 0.073 0.000 1.401 192 H HN 0.699 nan 8.280 nan 0.000 0.609 193 M N 3.327 122.884 119.600 -0.070 0.000 2.103 193 M HA -0.174 4.306 4.480 0.000 0.000 0.255 193 M C 2.385 178.693 176.300 0.013 0.000 1.074 193 M CA 1.769 57.140 55.300 0.119 0.000 1.090 193 M CB -1.702 30.966 32.600 0.112 0.000 1.325 193 M HN 0.801 nan 8.290 nan 0.000 0.403 194 G N -0.649 107.994 108.800 -0.261 0.000 2.442 194 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 194 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 194 G C 1.729 176.174 174.900 -0.759 0.000 1.141 194 G CA 1.326 45.582 45.100 -1.406 0.000 0.763 194 G HN 0.512 nan 8.290 nan 0.000 0.554 195 S N -0.464 115.048 115.700 -0.314 0.000 2.387 195 S HA -0.117 4.353 4.470 0.000 0.000 0.226 195 S C 2.435 176.979 174.600 -0.094 0.000 1.026 195 S CA 1.006 59.160 58.200 -0.078 0.000 0.972 195 S CB -0.338 62.895 63.200 0.055 0.000 0.814 195 S HN 0.551 nan 8.310 nan 0.000 0.477 196 C N 1.986 121.249 119.300 -0.062 0.000 2.429 196 C HA 0.011 4.471 4.460 0.000 0.000 0.277 196 C C 3.044 177.877 174.990 -0.262 0.000 1.262 196 C CA 0.414 59.397 59.018 -0.058 0.000 1.733 196 C CB -1.561 26.297 27.740 0.197 0.000 2.010 196 C HN 0.667 nan 8.230 nan 0.000 0.483 197 A N 0.813 123.387 122.820 -0.409 0.000 1.908 197 A HA -0.198 4.122 4.320 0.000 0.000 0.218 197 A C 2.108 179.493 177.584 -0.331 0.000 1.181 197 A CA 1.739 53.453 52.037 -0.537 0.000 0.627 197 A CB -0.502 17.929 19.000 -0.947 0.000 0.818 197 A HN 0.609 nan 8.150 nan 0.000 0.445 198 E N 0.035 120.087 120.200 -0.247 0.000 2.130 198 E HA -0.222 4.128 4.350 0.000 0.000 0.196 198 E C 1.872 178.405 176.600 -0.111 0.000 0.998 198 E CA 1.109 57.431 56.400 -0.131 0.000 0.806 198 E CB -0.569 29.095 29.700 -0.060 0.000 0.738 198 E HN 0.744 nan 8.360 nan 0.000 0.459 199 N N 0.348 118.977 118.700 -0.118 0.000 2.205 199 N HA -0.129 4.611 4.740 0.000 0.000 0.186 199 N C 1.511 176.954 175.510 -0.112 0.000 1.015 199 N CA 1.504 54.496 53.050 -0.096 0.000 0.862 199 N CB 0.138 38.574 38.487 -0.086 0.000 0.986 199 N HN 0.075 nan 8.380 nan 0.000 0.429 200 T N 0.363 114.819 114.554 -0.162 0.000 2.937 200 T HA 0.126 4.476 4.350 0.000 0.000 0.260 200 T C 1.935 176.562 174.700 -0.122 0.000 1.051 200 T CA 0.820 62.826 62.100 -0.156 0.000 1.141 200 T CB -0.219 68.516 68.868 -0.222 0.000 0.879 200 T HN 0.376 nan 8.240 nan 0.000 0.459 201 A N 2.066 124.813 122.820 -0.123 0.000 1.892 201 A HA -0.199 4.121 4.320 0.000 0.000 0.218 201 A C 2.193 179.739 177.584 -0.064 0.000 1.188 201 A CA 2.143 54.128 52.037 -0.087 0.000 0.631 201 A CB -0.587 18.368 19.000 -0.076 0.000 0.822 201 A HN 0.478 nan 8.150 nan 0.000 0.447 202 K N -0.227 120.136 120.400 -0.061 0.000 1.991 202 K HA -0.210 4.110 4.320 0.000 0.000 0.212 202 K C 2.109 178.682 176.600 -0.045 0.000 1.049 202 K CA 1.920 58.180 56.287 -0.045 0.000 0.932 202 K CB -0.259 32.217 32.500 -0.041 0.000 0.717 202 K HN 0.432 nan 8.250 nan 0.000 0.441 203 K N 0.171 120.539 120.400 -0.053 0.000 2.063 203 K HA -0.113 4.207 4.320 0.000 0.000 0.208 203 K C 1.699 178.272 176.600 -0.046 0.000 1.048 203 K CA 1.452 57.711 56.287 -0.047 0.000 0.928 203 K CB -0.024 32.444 32.500 -0.052 0.000 0.713 203 K HN 0.238 nan 8.250 nan 0.000 0.442 204 L N 0.889 122.078 121.223 -0.056 0.000 2.769 204 L HA 0.135 4.475 4.340 0.000 0.000 0.240 204 L C -0.550 176.291 176.870 -0.049 0.000 1.163 204 L CA -0.357 54.450 54.840 -0.055 0.000 0.962 204 L CB -0.026 41.990 42.059 -0.071 0.000 1.258 204 L HN 0.179 nan 8.230 nan 0.000 0.513 205 N N 1.361 120.036 118.700 -0.042 0.000 2.725 205 N HA -0.192 4.548 4.740 0.000 0.000 0.251 205 N C -0.424 175.065 175.510 -0.034 0.000 1.031 205 N CA 0.932 53.961 53.050 -0.034 0.000 0.720 205 N CB -1.444 37.026 38.487 -0.028 0.000 0.930 205 N HN 0.372 nan 8.380 nan 0.000 0.543 206 I N 0.245 120.791 120.570 -0.041 0.000 2.306 206 I HA 0.395 4.565 4.170 0.000 0.000 0.288 206 I C 1.020 177.123 176.117 -0.024 0.000 1.036 206 I CA -0.493 60.784 61.300 -0.038 0.000 1.221 206 I CB 1.104 39.071 38.000 -0.055 0.000 1.385 206 I HN 0.219 nan 8.210 nan 0.000 0.472 207 A N 5.362 128.175 122.820 -0.012 0.000 2.287 207 A HA 0.382 4.702 4.320 0.000 0.000 0.273 207 A C 1.416 179.005 177.584 0.009 0.000 1.091 207 A CA -0.435 51.600 52.037 -0.003 0.000 0.817 207 A CB 0.540 19.539 19.000 -0.001 0.000 1.069 207 A HN 0.834 nan 8.150 nan 0.000 0.492 208 R N 1.022 121.530 120.500 0.014 0.000 2.103 208 R HA -0.212 4.128 4.340 0.000 0.000 0.242 208 R C 1.786 178.104 176.300 0.030 0.000 1.142 208 R CA 2.795 58.911 56.100 0.026 0.000 0.960 208 R CB -0.559 29.755 30.300 0.024 0.000 0.858 208 R HN 0.915 nan 8.270 nan 0.000 0.439 209 N N 0.301 119.014 118.700 0.021 0.000 2.120 209 N HA -0.244 4.496 4.740 0.000 0.000 0.188 209 N C 1.673 177.199 175.510 0.027 0.000 1.024 209 N CA 1.879 54.941 53.050 0.020 0.000 0.852 209 N CB -0.555 37.940 38.487 0.012 0.000 1.003 209 N HN 0.586 nan 8.380 nan 0.000 0.424 210 E N 0.733 120.950 120.200 0.028 0.000 2.051 210 E HA -0.188 4.162 4.350 0.000 0.000 0.192 210 E C 2.070 178.714 176.600 0.074 0.000 0.991 210 E CA 1.007 57.431 56.400 0.040 0.000 0.799 210 E CB 0.027 29.740 29.700 0.023 0.000 0.748 210 E HN 0.491 nan 8.360 nan 0.000 0.449 211 Q N 0.181 120.020 119.800 0.066 0.000 2.096 211 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 211 Q C 1.837 177.919 176.000 0.136 0.000 0.982 211 Q CA 1.577 57.441 55.803 0.101 0.000 0.850 211 Q CB -0.078 28.707 28.738 0.079 0.000 0.901 211 Q HN 0.299 nan 8.270 nan 0.000 0.422 212 D N 0.264 120.716 120.400 0.087 0.000 2.144 212 D HA -0.086 4.554 4.640 0.000 0.000 0.200 212 D C 1.754 178.069 176.300 0.026 0.000 0.978 212 D CA 1.249 55.286 54.000 0.061 0.000 0.833 212 D CB -0.166 40.651 40.800 0.030 0.000 0.961 212 D HN 0.257 nan 8.370 nan 0.000 0.470 213 A N -0.076 122.761 122.820 0.027 0.000 1.898 213 A HA -0.211 4.109 4.320 0.000 0.000 0.216 213 A C 2.191 179.774 177.584 -0.002 0.000 1.181 213 A CA 1.200 53.231 52.037 -0.009 0.000 0.620 213 A CB -1.098 17.909 19.000 0.011 0.000 0.819 213 A HN 0.335 nan 8.150 nan 0.000 0.442 214 Y N 0.686 120.978 120.300 -0.013 0.000 2.128 214 Y HA -0.170 4.380 4.550 0.000 0.000 0.284 214 Y C 2.680 178.586 175.900 0.010 0.000 1.154 214 Y CA 1.518 59.617 58.100 -0.002 0.000 1.149 214 Y CB -0.466 37.998 38.460 0.006 0.000 0.976 214 Y HN 0.325 nan 8.280 nan 0.000 0.505 215 A N 0.363 123.263 122.820 0.134 0.000 1.883 215 A HA -0.211 4.109 4.320 0.000 0.000 0.217 215 A C 2.291 179.930 177.584 0.091 0.000 1.186 215 A CA 2.126 54.244 52.037 0.134 0.000 0.624 215 A CB -1.199 17.935 19.000 0.223 0.000 0.822 215 A HN 0.580 nan 8.150 nan 0.000 0.444 216 I N -0.028 120.500 120.570 -0.070 0.000 2.208 216 I HA -0.300 3.870 4.170 0.000 0.000 0.245 216 I C 2.443 178.455 176.117 -0.175 0.000 1.097 216 I CA 1.760 62.862 61.300 -0.330 0.000 1.363 216 I CB -0.472 37.119 38.000 -0.681 0.000 1.051 216 I HN 0.564 nan 8.210 nan 0.000 0.413 217 N N 0.323 118.903 118.700 -0.200 0.000 2.094 217 N HA -0.257 4.483 4.740 0.000 0.000 0.191 217 N C 1.930 177.312 175.510 -0.213 0.000 1.023 217 N CA 2.076 55.002 53.050 -0.208 0.000 0.857 217 N CB -0.192 38.112 38.487 -0.305 0.000 1.013 217 N HN 0.204 nan 8.380 nan 0.000 0.426 218 S N -1.334 114.166 115.700 -0.334 0.000 2.348 218 S HA -0.153 4.317 4.470 0.000 0.000 0.221 218 S C 1.747 176.289 174.600 -0.097 0.000 1.033 218 S CA 1.186 59.225 58.200 -0.269 0.000 1.010 218 S CB -0.693 62.322 63.200 -0.308 0.000 0.891 218 S HN 0.516 nan 8.310 nan 0.000 0.442 219 Y N 1.930 122.261 120.300 0.053 0.000 2.207 219 Y HA -0.121 4.429 4.550 -0.000 0.000 0.287 219 Y C 2.982 179.017 175.900 0.225 0.000 1.156 219 Y CA 1.788 60.012 58.100 0.207 0.000 1.182 219 Y CB -1.151 37.521 38.460 0.354 0.000 0.979 219 Y HN 0.283 nan 8.280 nan 0.000 0.521 220 T N -0.152 114.608 114.554 0.345 0.000 2.674 220 T HA -0.192 4.159 4.350 0.000 0.000 0.265 220 T C 1.931 176.714 174.700 0.137 0.000 1.039 220 T CA 1.652 63.909 62.100 0.261 0.000 1.150 220 T CB -0.241 68.740 68.868 0.188 0.000 0.864 220 T HN 0.299 nan 8.240 nan 0.000 0.427 221 R N 0.896 121.433 120.500 0.062 0.000 2.081 221 R HA -0.017 4.323 4.340 0.000 0.000 0.235 221 R C 2.974 179.284 176.300 0.017 0.000 1.131 221 R CA 1.428 57.539 56.100 0.018 0.000 0.960 221 R CB -0.410 29.877 30.300 -0.021 0.000 0.856 221 R HN 0.240 nan 8.270 nan 0.000 0.436 222 S N 0.893 116.610 115.700 0.027 0.000 2.353 222 S HA -0.182 4.288 4.470 0.000 0.000 0.222 222 S C 1.813 176.347 174.600 -0.109 0.000 1.035 222 S CA 1.286 59.485 58.200 -0.002 0.000 1.025 222 S CB -0.140 63.058 63.200 -0.004 0.000 0.902 222 S HN 0.302 nan 8.310 nan 0.000 0.440 223 K N 1.224 121.585 120.400 -0.066 0.000 2.032 223 K HA -0.130 4.190 4.320 0.000 0.000 0.209 223 K C 2.252 178.907 176.600 0.092 0.000 1.048 223 K CA 1.291 57.596 56.287 0.030 0.000 0.927 223 K CB -0.384 32.281 32.500 0.275 0.000 0.712 223 K HN 0.296 nan 8.250 nan 0.000 0.441 224 A N 1.068 123.930 122.820 0.071 0.000 1.865 224 A HA -0.158 4.162 4.320 0.000 0.000 0.217 224 A C 2.357 179.939 177.584 -0.003 0.000 1.191 224 A CA 2.147 54.210 52.037 0.044 0.000 0.623 224 A CB -0.978 18.039 19.000 0.028 0.000 0.826 224 A HN 0.509 nan 8.150 nan 0.000 0.444 225 A N -1.688 121.091 122.820 -0.068 0.000 1.877 225 A HA -0.174 4.146 4.320 0.000 0.000 0.216 225 A C 2.034 179.472 177.584 -0.244 0.000 1.186 225 A CA 1.412 53.295 52.037 -0.256 0.000 0.620 225 A CB -0.973 17.774 19.000 -0.422 0.000 0.822 225 A HN 0.749 nan 8.150 nan 0.000 0.443 226 W N 0.085 121.389 121.300 0.006 0.000 2.355 226 W HA -0.134 4.526 4.660 0.000 0.000 0.309 226 W C 2.418 178.978 176.519 0.068 0.000 1.206 226 W CA 1.460 58.871 57.345 0.111 0.000 1.284 226 W CB -0.047 29.389 29.460 -0.041 0.000 1.145 226 W HN 0.432 nan 8.180 nan 0.000 0.502 227 E N -0.541 119.823 120.200 0.274 0.000 2.208 227 E HA -0.118 4.232 4.350 0.000 0.000 0.193 227 E C 2.159 178.820 176.600 0.102 0.000 0.988 227 E CA 0.918 57.432 56.400 0.190 0.000 0.828 227 E CB -0.307 29.486 29.700 0.156 0.000 0.763 227 E HN 0.223 nan 8.360 nan 0.000 0.478 228 A N 0.433 123.274 122.820 0.036 0.000 2.119 228 A HA 0.130 4.450 4.320 0.000 0.000 0.217 228 A C 1.778 179.338 177.584 -0.040 0.000 1.153 228 A CA 1.006 53.032 52.037 -0.019 0.000 0.692 228 A CB -0.319 18.640 19.000 -0.067 0.000 0.799 228 A HN 0.338 nan 8.150 nan 0.000 0.458 229 G N -0.726 108.057 108.800 -0.029 0.000 2.132 229 G HA2 -0.243 3.717 3.960 0.000 0.000 0.228 229 G HA3 -0.243 3.717 3.960 0.000 0.000 0.228 229 G C 0.677 175.475 174.900 -0.170 0.000 1.000 229 G CA 0.535 45.619 45.100 -0.028 0.000 0.693 229 G HN 0.508 nan 8.290 nan 0.000 0.515 230 K N -0.835 119.340 120.400 -0.375 0.000 2.439 230 K HA 0.168 4.488 4.320 0.000 0.000 0.197 230 K C 0.958 177.124 176.600 -0.724 0.000 1.041 230 K CA 0.769 56.720 56.287 -0.560 0.000 0.970 230 K CB -0.061 32.035 32.500 -0.674 0.000 0.773 230 K HN 0.464 nan 8.250 nan 0.000 0.479 231 F N -0.493 119.200 119.950 -0.427 0.000 2.639 231 F HA 0.225 4.752 4.527 0.000 0.000 0.302 231 F C 1.907 177.543 175.800 -0.273 0.000 1.097 231 F CA -0.566 57.153 58.000 -0.469 0.000 1.294 231 F CB -0.053 38.379 39.000 -0.946 0.000 1.027 231 F HN -0.028 nan 8.300 nan 0.000 0.550 232 G N 0.637 109.389 108.800 -0.080 0.000 2.469 232 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 232 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 232 G C 1.518 176.393 174.900 -0.042 0.000 1.136 232 G CA 1.081 46.170 45.100 -0.018 0.000 0.759 232 G HN 0.281 nan 8.290 nan 0.000 0.562 233 N N -0.548 118.070 118.700 -0.136 0.000 2.205 233 N HA 0.090 4.830 4.740 0.000 0.000 0.201 233 N C 1.533 176.820 175.510 -0.373 0.000 1.128 233 N CA 0.236 53.181 53.050 -0.176 0.000 0.867 233 N CB 0.916 39.330 38.487 -0.121 0.000 0.996 233 N HN 0.607 nan 8.380 nan 0.000 0.503 234 E N 0.201 120.181 120.200 -0.367 0.000 2.110 234 E HA 0.090 4.440 4.350 0.000 0.000 0.193 234 E C -0.136 176.448 176.600 -0.027 0.000 0.950 234 E CA 0.385 56.602 56.400 -0.304 0.000 0.840 234 E CB 0.645 30.268 29.700 -0.128 0.000 0.809 234 E HN -0.167 nan 8.360 nan 0.000 0.465 235 V N 3.162 123.100 119.914 0.040 0.000 2.481 235 V HA 0.280 4.400 4.120 0.000 0.000 0.286 235 V C 0.216 176.378 176.094 0.114 0.000 1.042 235 V CA -0.533 61.833 62.300 0.110 0.000 0.928 235 V CB 1.270 33.232 31.823 0.232 0.000 0.986 235 V HN 0.228 nan 8.190 nan 0.000 0.462 236 I N 3.486 124.115 120.570 0.098 0.000 2.493 236 I HA 0.686 4.856 4.170 0.000 0.000 0.298 236 I C -2.489 173.678 176.117 0.082 0.000 0.998 236 I CA -2.499 58.851 61.300 0.083 0.000 1.137 236 I CB 2.041 40.076 38.000 0.059 0.000 1.310 236 I HN 0.370 nan 8.210 nan 0.000 0.445 237 P HA 0.193 nan 4.420 nan 0.000 0.274 237 P C -0.764 176.558 177.300 0.037 0.000 1.237 237 P CA -0.245 62.889 63.100 0.057 0.000 0.793 237 P CB 1.566 33.296 31.700 0.051 0.000 0.977 238 V N 1.548 121.477 119.914 0.024 0.000 2.531 238 V HA 0.261 4.381 4.120 0.000 0.000 0.301 238 V C 0.160 176.258 176.094 0.006 0.000 1.034 238 V CA -0.378 61.931 62.300 0.016 0.000 0.865 238 V CB 1.832 33.663 31.823 0.013 0.000 0.995 238 V HN 0.508 nan 8.190 nan 0.000 0.424 239 T N 4.500 119.058 114.554 0.006 0.000 2.743 239 T HA 0.435 4.785 4.350 0.000 0.000 0.293 239 T C -0.099 174.600 174.700 -0.002 0.000 0.945 239 T CA -0.249 61.852 62.100 0.001 0.000 1.030 239 T CB 1.173 70.043 68.868 0.003 0.000 0.912 239 T HN 0.364 nan 8.240 nan 0.000 0.483 240 V N 4.709 124.618 119.914 -0.007 0.000 2.364 240 V HA 0.315 4.435 4.120 0.000 0.000 0.272 240 V C 0.565 176.654 176.094 -0.009 0.000 1.036 240 V CA -0.590 61.704 62.300 -0.009 0.000 0.880 240 V CB 1.060 32.874 31.823 -0.015 0.000 0.991 240 V HN 0.914 nan 8.190 nan 0.000 0.460 241 T N 5.072 119.622 114.554 -0.008 0.000 2.758 241 T HA 0.537 4.887 4.350 0.000 0.000 0.285 241 T C -0.278 174.417 174.700 -0.009 0.000 0.981 241 T CA -0.301 61.795 62.100 -0.007 0.000 0.965 241 T CB 1.339 70.204 68.868 -0.004 0.000 0.927 241 T HN 0.356 nan 8.240 nan 0.000 0.448 242 V N 4.378 124.286 119.914 -0.010 0.000 2.407 242 V HA 0.366 4.486 4.120 0.000 0.000 0.291 242 V C 0.409 176.497 176.094 -0.009 0.000 1.018 242 V CA -1.178 61.116 62.300 -0.011 0.000 0.842 242 V CB 1.605 33.420 31.823 -0.014 0.000 0.996 242 V HN 0.775 nan 8.190 nan 0.000 0.426 243 K N 3.144 123.539 120.400 -0.008 0.000 2.473 243 K HA 0.246 4.566 4.320 0.000 0.000 0.277 243 K C 1.310 177.905 176.600 -0.007 0.000 1.052 243 K CA 1.428 57.711 56.287 -0.007 0.000 1.114 243 K CB -0.071 32.425 32.500 -0.006 0.000 0.869 243 K HN 1.135 nan 8.250 nan 0.000 0.481 244 G N 2.503 111.298 108.800 -0.007 0.000 2.268 244 G HA2 -0.226 3.734 3.960 0.000 0.000 0.240 244 G HA3 -0.226 3.734 3.960 0.000 0.000 0.240 244 G C -0.032 174.863 174.900 -0.008 0.000 1.010 244 G CA -0.214 44.882 45.100 -0.007 0.000 0.618 244 G HN 0.575 nan 8.290 nan 0.000 0.516 245 Q N 0.948 120.743 119.800 -0.009 0.000 2.205 245 Q HA 0.525 4.865 4.340 0.000 0.000 0.249 245 Q C -2.377 173.617 176.000 -0.010 0.000 0.948 245 Q CA -1.537 54.259 55.803 -0.011 0.000 0.895 245 Q CB 1.264 29.995 28.738 -0.013 0.000 1.249 245 Q HN 0.248 nan 8.270 nan 0.000 0.458 246 P HA 0.074 nan 4.420 nan 0.000 0.271 246 P C -0.877 176.416 177.300 -0.011 0.000 1.216 246 P CA -0.265 62.829 63.100 -0.010 0.000 0.771 246 P CB 0.405 32.099 31.700 -0.011 0.000 0.864 247 D N 1.012 121.407 120.400 -0.009 0.000 2.506 247 D HA 0.049 4.689 4.640 0.000 0.000 0.234 247 D C -0.166 176.127 176.300 -0.012 0.000 1.143 247 D CA 0.552 54.547 54.000 -0.009 0.000 0.871 247 D CB 0.269 41.066 40.800 -0.006 0.000 1.190 247 D HN -0.041 nan 8.370 nan 0.000 0.459 248 V N 2.901 122.807 119.914 -0.014 0.000 2.417 248 V HA 0.258 4.378 4.120 0.000 0.000 0.291 248 V C 0.114 176.199 176.094 -0.015 0.000 1.024 248 V CA -0.858 61.432 62.300 -0.018 0.000 0.861 248 V CB 1.906 33.715 31.823 -0.024 0.000 0.985 248 V HN 0.222 nan 8.190 nan 0.000 0.436 249 V N 5.810 125.715 119.914 -0.015 0.000 2.333 249 V HA 0.317 4.437 4.120 0.000 0.000 0.274 249 V C 0.034 176.115 176.094 -0.021 0.000 1.028 249 V CA -0.544 61.749 62.300 -0.011 0.000 0.851 249 V CB 1.527 33.348 31.823 -0.003 0.000 1.000 249 V HN 0.621 nan 8.190 nan 0.000 0.456 250 V N 6.691 126.592 119.914 -0.021 0.000 2.368 250 V HA 0.277 4.397 4.120 0.000 0.000 0.266 250 V C 0.975 177.052 176.094 -0.028 0.000 1.045 250 V CA -0.328 61.949 62.300 -0.038 0.000 0.899 250 V CB 0.898 32.698 31.823 -0.037 0.000 1.006 250 V HN 1.047 nan 8.190 nan 0.000 0.470 251 K N 3.629 123.998 120.400 -0.050 0.000 2.412 251 K HA 0.326 4.646 4.320 0.000 0.000 0.202 251 K C 0.393 176.951 176.600 -0.070 0.000 1.102 251 K CA -0.199 56.081 56.287 -0.011 0.000 1.027 251 K CB 0.955 33.466 32.500 0.018 0.000 0.931 251 K HN 0.742 nan 8.250 nan 0.000 0.557 252 E N 0.799 120.827 120.200 -0.286 0.000 2.416 252 E HA 0.218 4.568 4.350 0.000 0.000 0.273 252 E C -1.428 174.825 176.600 -0.578 0.000 0.935 252 E CA -1.001 54.898 56.400 -0.833 0.000 0.784 252 E CB 1.104 30.090 29.700 -1.190 0.000 1.301 252 E HN -0.101 nan 8.360 nan 0.000 0.454 253 D N 1.514 121.525 120.400 -0.649 0.000 2.493 253 D HA -0.047 4.593 4.640 0.000 0.000 0.240 253 D C 0.449 176.639 176.300 -0.183 0.000 1.142 253 D CA 0.500 54.398 54.000 -0.170 0.000 0.872 253 D CB 1.365 42.240 40.800 0.125 0.000 1.173 253 D HN 0.639 nan 8.370 nan 0.000 0.467 254 E N 1.606 121.736 120.200 -0.116 0.000 2.122 254 E HA -0.163 4.187 4.350 0.000 0.000 0.190 254 E C 1.241 177.763 176.600 -0.129 0.000 0.977 254 E CA 0.480 56.789 56.400 -0.150 0.000 0.820 254 E CB 0.291 29.942 29.700 -0.083 0.000 0.770 254 E HN 0.285 nan 8.360 nan 0.000 0.462 255 E N -0.194 120.006 120.200 0.000 0.000 2.150 255 E HA -0.195 4.155 4.350 0.000 0.000 0.193 255 E C 1.771 178.474 176.600 0.173 0.000 0.985 255 E CA 1.353 57.803 56.400 0.085 0.000 0.814 255 E CB -0.344 29.431 29.700 0.125 0.000 0.752 255 E HN 0.572 nan 8.360 nan 0.000 0.466 256 Y N -0.576 119.804 120.300 0.133 0.000 2.439 256 Y HA 0.167 4.717 4.550 0.000 0.000 0.292 256 Y C 1.483 177.547 175.900 0.274 0.000 1.130 256 Y CA 0.733 59.002 58.100 0.282 0.000 1.254 256 Y CB -0.172 38.412 38.460 0.207 0.000 1.000 256 Y HN -0.146 nan 8.280 nan 0.000 0.554 257 K N 0.809 120.929 120.400 -0.467 0.000 2.296 257 K HA 0.068 4.388 4.320 0.000 0.000 0.200 257 K C 0.560 177.079 176.600 -0.134 0.000 1.048 257 K CA 0.419 56.502 56.287 -0.340 0.000 0.966 257 K CB -0.012 32.202 32.500 -0.475 0.000 0.754 257 K HN 0.238 nan 8.250 nan 0.000 0.466 258 R N 1.477 121.949 120.500 -0.046 0.000 4.164 258 R HA 0.145 4.485 4.340 0.000 0.000 0.195 258 R C -0.886 175.387 176.300 -0.045 0.000 1.712 258 R CA -0.055 56.035 56.100 -0.017 0.000 1.457 258 R CB 0.168 30.489 30.300 0.035 0.000 1.387 258 R HN -0.087 nan 8.270 nan 0.000 0.785 259 V N 0.685 120.509 119.914 -0.149 0.000 3.087 259 V HA 0.328 4.448 4.120 0.000 0.000 0.306 259 V C -1.772 174.227 176.094 -0.159 0.000 1.187 259 V CA -0.809 61.328 62.300 -0.272 0.000 0.999 259 V CB 2.755 34.146 31.823 -0.720 0.000 1.049 259 V HN 0.377 nan 8.190 nan 0.000 0.431 260 D N 4.199 124.558 120.400 -0.069 0.000 2.386 260 D HA 0.308 4.948 4.640 0.000 0.000 0.247 260 D C 0.423 176.806 176.300 0.138 0.000 1.336 260 D CA -0.370 53.618 54.000 -0.020 0.000 0.976 260 D CB 1.074 41.859 40.800 -0.025 0.000 1.257 260 D HN 0.275 nan 8.370 nan 0.000 0.570 261 F N 1.736 121.630 119.950 -0.093 0.000 2.161 261 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 261 F C 2.707 178.487 175.800 -0.032 0.000 1.089 261 F CA 1.408 59.372 58.000 -0.060 0.000 1.282 261 F CB -1.215 37.764 39.000 -0.035 0.000 1.010 261 F HN 0.457 nan 8.300 nan 0.000 0.485 262 S N -0.298 115.503 115.700 0.169 0.000 2.382 262 S HA -0.217 4.253 4.470 0.000 0.000 0.228 262 S C 2.017 176.652 174.600 0.058 0.000 1.027 262 S CA 1.217 59.469 58.200 0.088 0.000 0.991 262 S CB -0.535 62.696 63.200 0.052 0.000 0.823 262 S HN 0.400 nan 8.310 nan 0.000 0.469 263 K N 0.528 120.959 120.400 0.052 0.000 2.167 263 K HA 0.088 4.408 4.320 0.000 0.000 0.203 263 K C 2.039 178.658 176.600 0.033 0.000 1.052 263 K CA 0.922 57.229 56.287 0.033 0.000 0.956 263 K CB -0.413 32.100 32.500 0.021 0.000 0.735 263 K HN 0.287 nan 8.250 nan 0.000 0.451 264 V N 1.859 121.799 119.914 0.042 0.000 2.250 264 V HA -0.256 3.864 4.120 0.000 0.000 0.253 264 V C -1.071 175.039 176.094 0.027 0.000 1.065 264 V CA 2.059 64.378 62.300 0.031 0.000 1.039 264 V CB -1.335 30.493 31.823 0.008 0.000 0.647 264 V HN 0.287 nan 8.190 nan 0.000 0.446 265 P HA -0.062 nan 4.420 nan 0.000 0.226 265 P C 1.295 178.606 177.300 0.018 0.000 1.153 265 P CA 1.160 64.271 63.100 0.019 0.000 0.777 265 P CB -0.053 31.656 31.700 0.016 0.000 0.794 266 K N -1.389 119.022 120.400 0.018 0.000 2.262 266 K HA 0.075 4.395 4.320 0.000 0.000 0.200 266 K C 0.497 177.103 176.600 0.010 0.000 1.049 266 K CA -0.164 56.131 56.287 0.013 0.000 0.979 266 K CB -0.327 32.181 32.500 0.013 0.000 0.773 266 K HN 0.031 nan 8.250 nan 0.000 0.474 267 L N 2.960 124.191 121.223 0.013 0.000 2.554 267 L HA -0.103 4.237 4.340 0.000 0.000 0.293 267 L C 0.344 177.214 176.870 0.001 0.000 1.252 267 L CA 0.752 55.597 54.840 0.008 0.000 0.862 267 L CB 0.071 42.140 42.059 0.017 0.000 1.113 267 L HN 0.154 nan 8.230 nan 0.000 0.510 268 K N 0.027 120.419 120.400 -0.013 0.000 2.237 268 K HA 0.346 4.666 4.320 0.000 0.000 0.270 268 K C -0.148 176.430 176.600 -0.037 0.000 1.015 268 K CA -0.492 55.780 56.287 -0.024 0.000 0.949 268 K CB 0.140 32.620 32.500 -0.035 0.000 0.976 268 K HN 0.652 nan 8.250 nan 0.000 0.472 269 T N -0.826 113.710 114.554 -0.030 0.000 2.863 269 T HA 0.130 4.480 4.350 0.000 0.000 0.299 269 T C 1.190 175.836 174.700 -0.091 0.000 0.973 269 T CA -0.736 61.346 62.100 -0.029 0.000 0.994 269 T CB 0.181 69.054 68.868 0.009 0.000 0.961 269 T HN 0.529 nan 8.240 nan 0.000 0.552 270 V N 0.091 119.870 119.914 -0.225 0.000 2.913 270 V HA 0.066 4.186 4.120 0.000 0.000 0.260 270 V C 1.465 177.252 176.094 -0.512 0.000 1.098 270 V CA 0.866 62.910 62.300 -0.426 0.000 1.121 270 V CB -1.348 30.091 31.823 -0.639 0.000 0.714 270 V HN 0.726 nan 8.190 nan 0.000 0.487 271 F N 0.272 120.194 119.950 -0.046 0.000 2.717 271 F HA 0.457 4.984 4.527 -0.000 0.000 0.295 271 F C 1.233 177.015 175.800 -0.030 0.000 1.117 271 F CA -0.055 57.911 58.000 -0.057 0.000 1.361 271 F CB 0.262 39.217 39.000 -0.077 0.000 1.112 271 F HN 0.222 nan 8.300 nan 0.000 0.594 272 Q N 0.091 119.954 119.800 0.106 0.000 2.263 272 Q HA 0.189 4.529 4.340 0.000 0.000 0.262 272 Q C 0.396 176.412 176.000 0.026 0.000 0.984 272 Q CA -0.299 55.542 55.803 0.064 0.000 0.813 272 Q CB 2.095 30.870 28.738 0.062 0.000 1.299 272 Q HN 0.031 nan 8.270 nan 0.000 0.428 273 K N 1.353 121.763 120.400 0.017 0.000 2.031 273 K HA -0.007 4.313 4.320 0.000 0.000 0.205 273 K C -0.151 176.453 176.600 0.007 0.000 1.049 273 K CA 1.106 57.396 56.287 0.005 0.000 0.939 273 K CB 0.481 32.984 32.500 0.004 0.000 0.717 273 K HN 0.463 nan 8.250 nan 0.000 0.438 274 E N 1.531 121.738 120.200 0.010 0.000 2.200 274 E HA 0.074 4.424 4.350 0.000 0.000 0.283 274 E C -0.690 175.915 176.600 0.009 0.000 1.015 274 E CA -0.209 56.196 56.400 0.008 0.000 0.819 274 E CB 1.066 30.771 29.700 0.008 0.000 1.081 274 E HN 0.259 nan 8.360 nan 0.000 0.397 275 N N 0.608 119.312 118.700 0.006 0.000 2.740 275 N HA -0.185 4.555 4.740 0.000 0.000 0.248 275 N C 0.252 175.767 175.510 0.008 0.000 1.062 275 N CA 0.937 53.990 53.050 0.005 0.000 0.704 275 N CB -1.117 37.371 38.487 0.002 0.000 0.968 275 N HN 0.638 nan 8.380 nan 0.000 0.547 276 G N -1.117 107.691 108.800 0.014 0.000 2.562 276 G HA2 0.494 4.454 3.960 0.000 0.000 0.275 276 G HA3 0.494 4.454 3.960 0.000 0.000 0.275 276 G C 0.959 175.873 174.900 0.024 0.000 1.196 276 G CA 0.220 45.334 45.100 0.024 0.000 0.908 276 G HN 0.345 nan 8.290 nan 0.000 0.524 277 T N -3.842 110.733 114.554 0.035 0.000 3.051 277 T HA 0.140 4.490 4.350 0.000 0.000 0.254 277 T C 0.473 175.216 174.700 0.073 0.000 0.916 277 T CA 0.066 62.189 62.100 0.038 0.000 0.894 277 T CB -0.031 68.848 68.868 0.018 0.000 1.251 277 T HN 0.328 nan 8.240 nan 0.000 0.517 278 V N 4.171 124.150 119.914 0.107 0.000 2.530 278 V HA 0.608 4.728 4.120 0.000 0.000 0.282 278 V C 0.690 176.907 176.094 0.205 0.000 1.048 278 V CA -0.060 62.362 62.300 0.202 0.000 0.997 278 V CB 0.651 32.636 31.823 0.269 0.000 0.987 278 V HN 0.787 nan 8.190 nan 0.000 0.477 279 T N 1.389 116.060 114.554 0.196 0.000 2.907 279 T HA 0.678 5.028 4.350 0.000 0.000 0.290 279 T C 1.066 175.854 174.700 0.148 0.000 1.066 279 T CA -0.091 62.072 62.100 0.105 0.000 1.012 279 T CB 1.988 70.904 68.868 0.080 0.000 1.184 279 T HN 0.670 nan 8.240 nan 0.000 0.522 280 A N 0.507 123.364 122.820 0.061 0.000 1.986 280 A HA 0.172 4.492 4.320 0.000 0.000 0.220 280 A C 2.430 180.105 177.584 0.151 0.000 1.171 280 A CA 2.110 54.200 52.037 0.089 0.000 0.640 280 A CB -1.430 17.589 19.000 0.031 0.000 0.811 280 A HN 1.291 nan 8.150 nan 0.000 0.451 281 A N 0.749 123.659 122.820 0.150 0.000 1.935 281 A HA -0.058 4.262 4.320 0.000 0.000 0.214 281 A C 1.615 179.356 177.584 0.262 0.000 1.178 281 A CA 1.492 53.648 52.037 0.199 0.000 0.640 281 A CB -0.449 18.631 19.000 0.133 0.000 0.825 281 A HN 0.743 nan 8.150 nan 0.000 0.447 282 N N -0.440 118.397 118.700 0.229 0.000 2.280 282 N HA 0.388 5.128 4.740 0.000 0.000 0.192 282 N C 0.196 175.874 175.510 0.280 0.000 1.109 282 N CA 0.588 53.785 53.050 0.245 0.000 0.855 282 N CB -0.021 38.590 38.487 0.207 0.000 0.974 282 N HN 0.341 nan 8.380 nan 0.000 0.482 283 A N 0.232 123.233 122.820 0.302 0.000 2.294 283 A HA 0.679 4.999 4.320 0.000 0.000 0.330 283 A C 0.411 178.050 177.584 0.092 0.000 1.133 283 A CA -0.513 51.701 52.037 0.294 0.000 0.836 283 A CB 0.508 19.822 19.000 0.524 0.000 1.190 283 A HN 0.401 nan 8.150 nan 0.000 0.492 284 S N 0.235 115.865 115.700 -0.116 0.000 2.589 284 S HA 0.493 4.963 4.470 0.000 0.000 0.265 284 S C 0.519 175.132 174.600 0.022 0.000 1.342 284 S CA 0.268 58.432 58.200 -0.060 0.000 1.005 284 S CB 0.359 63.491 63.200 -0.114 0.000 0.909 284 S HN 1.287 nan 8.310 nan 0.000 0.555 285 T N -0.837 113.752 114.554 0.059 0.000 2.889 285 T HA 0.636 4.986 4.350 0.000 0.000 0.278 285 T C -0.059 174.653 174.700 0.020 0.000 0.995 285 T CA -1.158 60.977 62.100 0.059 0.000 0.966 285 T CB 0.122 69.044 68.868 0.091 0.000 1.237 285 T HN 0.578 nan 8.240 nan 0.000 0.591 286 L N 1.331 122.530 121.223 -0.040 0.000 2.307 286 L HA 0.623 4.963 4.340 0.000 0.000 0.282 286 L C -0.229 176.674 176.870 0.055 0.000 1.051 286 L CA -0.771 54.006 54.840 -0.105 0.000 0.804 286 L CB 0.755 42.549 42.059 -0.442 0.000 1.197 286 L HN 0.751 nan 8.230 nan 0.000 0.431 287 N N 0.344 119.087 118.700 0.072 0.000 2.934 287 N HA 0.469 5.209 4.740 0.000 0.000 0.253 287 N C -1.953 173.610 175.510 0.088 0.000 1.466 287 N CA -0.878 52.237 53.050 0.109 0.000 0.858 287 N CB 1.728 40.265 38.487 0.083 0.000 1.459 287 N HN 0.428 nan 8.380 nan 0.000 0.532 288 D N -0.364 120.081 120.400 0.075 0.000 2.498 288 D HA 0.750 5.390 4.640 0.000 0.000 0.247 288 D C -0.322 176.002 176.300 0.039 0.000 1.070 288 D CA -0.237 53.793 54.000 0.051 0.000 0.842 288 D CB 1.820 42.645 40.800 0.042 0.000 1.361 288 D HN 0.678 nan 8.370 nan 0.000 0.484 289 G N -0.548 108.272 108.800 0.032 0.000 2.355 289 G HA2 0.628 4.588 3.960 0.000 0.000 0.296 289 G HA3 0.628 4.588 3.960 0.000 0.000 0.296 289 G C -1.944 172.975 174.900 0.032 0.000 1.507 289 G CA -0.352 44.769 45.100 0.034 0.000 0.823 289 G HN 0.593 nan 8.290 nan 0.000 0.569 290 A N -0.950 121.891 122.820 0.035 0.000 2.539 290 A HA 1.103 5.423 4.320 0.000 0.000 0.296 290 A C -0.254 177.356 177.584 0.044 0.000 1.073 290 A CA 0.150 52.209 52.037 0.036 0.000 0.700 290 A CB 1.679 20.698 19.000 0.031 0.000 1.296 290 A HN 2.544 nan 8.150 nan 0.000 0.405 291 A N 0.018 122.866 122.820 0.046 0.000 2.475 291 A HA 0.975 5.295 4.320 0.000 0.000 0.301 291 A C -0.450 177.164 177.584 0.050 0.000 1.059 291 A CA -0.001 52.069 52.037 0.055 0.000 0.710 291 A CB 1.539 20.577 19.000 0.063 0.000 1.288 291 A HN 2.575 nan 8.150 nan 0.000 0.408 292 A N 1.129 123.981 122.820 0.053 0.000 2.488 292 A HA 0.724 5.044 4.320 0.000 0.000 0.298 292 A C -1.740 175.869 177.584 0.043 0.000 1.044 292 A CA -0.342 51.720 52.037 0.042 0.000 0.693 292 A CB 0.975 19.997 19.000 0.036 0.000 1.272 292 A HN 0.851 nan 8.150 nan 0.000 0.402 293 L N 1.767 123.006 121.223 0.027 0.000 2.346 293 L HA 0.556 4.896 4.340 0.000 0.000 0.276 293 L C -0.209 176.661 176.870 -0.001 0.000 1.006 293 L CA -0.522 54.327 54.840 0.015 0.000 0.817 293 L CB 1.989 44.052 42.059 0.006 0.000 1.272 293 L HN 0.445 nan 8.230 nan 0.000 0.421 294 V N 4.805 124.717 119.914 -0.003 0.000 2.408 294 V HA 0.368 4.488 4.120 0.000 0.000 0.267 294 V C 0.106 176.187 176.094 -0.022 0.000 1.047 294 V CA -0.340 61.952 62.300 -0.014 0.000 0.937 294 V CB 0.897 32.715 31.823 -0.007 0.000 0.999 294 V HN 0.470 nan 8.190 nan 0.000 0.472 295 L N 7.044 128.248 121.223 -0.031 0.000 2.334 295 L HA 0.800 5.140 4.340 0.000 0.000 0.276 295 L C -0.152 176.700 176.870 -0.030 0.000 1.014 295 L CA -0.473 54.349 54.840 -0.030 0.000 0.815 295 L CB 1.729 43.766 42.059 -0.037 0.000 1.268 295 L HN 0.711 nan 8.230 nan 0.000 0.428 296 M N -0.066 119.521 119.600 -0.022 0.000 2.721 296 M HA 0.533 5.013 4.480 0.000 0.000 0.271 296 M C -0.439 175.853 176.300 -0.012 0.000 1.259 296 M CA -0.826 54.463 55.300 -0.019 0.000 0.835 296 M CB 2.054 34.643 32.600 -0.018 0.000 1.689 296 M HN 0.472 nan 8.290 nan 0.000 0.470 297 T N -0.650 113.897 114.554 -0.011 0.000 2.898 297 T HA 0.521 4.871 4.350 0.000 0.000 0.301 297 T C 1.212 175.906 174.700 -0.009 0.000 1.049 297 T CA -0.093 62.002 62.100 -0.008 0.000 1.095 297 T CB 1.190 70.053 68.868 -0.008 0.000 0.976 297 T HN 0.847 nan 8.240 nan 0.000 0.539 298 A N 1.833 124.648 122.820 -0.008 0.000 1.927 298 A HA -0.175 4.145 4.320 0.000 0.000 0.220 298 A C 2.058 179.636 177.584 -0.010 0.000 1.185 298 A CA 1.987 54.018 52.037 -0.010 0.000 0.639 298 A CB -1.009 17.985 19.000 -0.010 0.000 0.820 298 A HN 0.920 nan 8.150 nan 0.000 0.451 299 D N -0.232 120.163 120.400 -0.008 0.000 2.117 299 D HA -0.048 4.592 4.640 0.000 0.000 0.197 299 D C 2.233 178.529 176.300 -0.007 0.000 0.987 299 D CA 1.572 55.567 54.000 -0.007 0.000 0.829 299 D CB -0.421 40.376 40.800 -0.006 0.000 0.961 299 D HN 0.456 nan 8.370 nan 0.000 0.460 300 A N 0.881 123.697 122.820 -0.008 0.000 1.929 300 A HA 0.047 4.367 4.320 0.000 0.000 0.216 300 A C 2.297 179.876 177.584 -0.009 0.000 1.176 300 A CA 1.833 53.865 52.037 -0.008 0.000 0.628 300 A CB -0.574 18.420 19.000 -0.009 0.000 0.816 300 A HN 0.216 nan 8.150 nan 0.000 0.444 301 A N 0.090 122.904 122.820 -0.011 0.000 1.908 301 A HA -0.186 4.134 4.320 0.000 0.000 0.218 301 A C 2.118 179.696 177.584 -0.011 0.000 1.181 301 A CA 1.882 53.911 52.037 -0.012 0.000 0.627 301 A CB -0.410 18.581 19.000 -0.015 0.000 0.818 301 A HN 0.550 nan 8.150 nan 0.000 0.445 302 K N -0.934 119.460 120.400 -0.010 0.000 2.001 302 K HA -0.135 4.185 4.320 0.000 0.000 0.208 302 K C 2.407 179.003 176.600 -0.007 0.000 1.048 302 K CA 1.408 57.690 56.287 -0.009 0.000 0.932 302 K CB -0.224 32.270 32.500 -0.009 0.000 0.715 302 K HN 0.469 nan 8.250 nan 0.000 0.437 303 R N 0.741 121.237 120.500 -0.006 0.000 2.105 303 R HA -0.136 4.204 4.340 0.000 0.000 0.239 303 R C 1.526 177.824 176.300 -0.005 0.000 1.135 303 R CA 1.220 57.317 56.100 -0.005 0.000 0.967 303 R CB 0.002 30.300 30.300 -0.004 0.000 0.861 303 R HN 0.053 nan 8.270 nan 0.000 0.442 304 L N 1.510 122.730 121.223 -0.006 0.000 2.592 304 L HA 0.081 4.421 4.340 0.000 0.000 0.227 304 L C 0.399 177.266 176.870 -0.005 0.000 1.127 304 L CA 0.776 55.613 54.840 -0.005 0.000 0.884 304 L CB -1.280 40.775 42.059 -0.006 0.000 1.065 304 L HN 0.393 nan 8.230 nan 0.000 0.457 305 N N 0.571 119.267 118.700 -0.006 0.000 2.738 305 N HA -0.170 4.571 4.740 0.000 0.000 0.249 305 N C -0.369 175.137 175.510 -0.007 0.000 1.047 305 N CA 0.508 53.554 53.050 -0.007 0.000 0.707 305 N CB -0.507 37.977 38.487 -0.005 0.000 0.937 305 N HN 0.157 nan 8.380 nan 0.000 0.545 306 V N -1.647 118.262 119.914 -0.009 0.000 2.628 306 V HA 0.601 4.721 4.120 0.000 0.000 0.306 306 V C 0.663 176.749 176.094 -0.014 0.000 1.045 306 V CA -0.561 61.733 62.300 -0.010 0.000 0.905 306 V CB 1.811 33.629 31.823 -0.009 0.000 0.997 306 V HN 0.111 nan 8.190 nan 0.000 0.436 307 T N 6.396 120.941 114.554 -0.015 0.000 2.738 307 T HA 0.348 4.698 4.350 0.000 0.000 0.294 307 T C -2.236 172.448 174.700 -0.027 0.000 0.914 307 T CA -0.359 61.729 62.100 -0.020 0.000 1.052 307 T CB 0.312 69.169 68.868 -0.020 0.000 0.897 307 T HN 0.798 nan 8.240 nan 0.000 0.522 308 P HA 0.121 nan 4.420 nan 0.000 0.268 308 P C 0.486 177.754 177.300 -0.053 0.000 1.204 308 P CA -0.485 62.592 63.100 -0.039 0.000 0.768 308 P CB 0.865 32.543 31.700 -0.035 0.000 0.842 309 L N 2.214 123.396 121.223 -0.069 0.000 2.068 309 L HA 0.190 4.530 4.340 0.000 0.000 0.204 309 L C 1.237 178.046 176.870 -0.100 0.000 1.076 309 L CA 1.597 56.379 54.840 -0.097 0.000 0.753 309 L CB -1.127 40.843 42.059 -0.147 0.000 0.910 309 L HN 0.569 nan 8.230 nan 0.000 0.439 310 A N -1.572 121.195 122.820 -0.087 0.000 2.609 310 A HA 0.651 4.971 4.320 0.000 0.000 0.291 310 A C -0.717 176.836 177.584 -0.052 0.000 1.096 310 A CA -0.639 51.349 52.037 -0.081 0.000 0.684 310 A CB 1.191 20.137 19.000 -0.090 0.000 1.282 310 A HN 0.014 nan 8.150 nan 0.000 0.412 311 R N 0.644 121.118 120.500 -0.043 0.000 2.460 311 R HA 0.678 5.018 4.340 0.000 0.000 0.303 311 R C -1.339 174.972 176.300 0.018 0.000 0.968 311 R CA -0.610 55.482 56.100 -0.013 0.000 0.889 311 R CB 0.821 31.111 30.300 -0.017 0.000 1.123 311 R HN 0.653 nan 8.270 nan 0.000 0.455 312 I N 5.472 126.070 120.570 0.047 0.000 2.301 312 I HA 0.072 4.242 4.170 0.000 0.000 0.292 312 I C 0.864 177.039 176.117 0.097 0.000 1.046 312 I CA -0.355 61.005 61.300 0.101 0.000 1.282 312 I CB 1.615 39.706 38.000 0.151 0.000 1.409 312 I HN 0.554 nan 8.210 nan 0.000 0.484 313 V N 5.920 125.884 119.914 0.083 0.000 2.436 313 V HA 0.277 4.397 4.120 0.000 0.000 0.240 313 V C 0.840 176.895 176.094 -0.065 0.000 1.040 313 V CA 1.056 63.375 62.300 0.032 0.000 1.052 313 V CB -0.026 31.844 31.823 0.078 0.000 0.707 313 V HN 0.839 nan 8.190 nan 0.000 0.469 314 A N -0.274 122.503 122.820 -0.073 0.000 2.599 314 A HA 0.824 5.144 4.320 0.000 0.000 0.290 314 A C -1.612 175.907 177.584 -0.109 0.000 1.101 314 A CA -0.461 51.408 52.037 -0.279 0.000 0.674 314 A CB 1.545 20.423 19.000 -0.205 0.000 1.277 314 A HN 0.458 nan 8.150 nan 0.000 0.419 315 F N -2.874 117.080 119.950 0.008 0.000 2.713 315 F HA 0.933 5.460 4.527 0.000 0.000 0.311 315 F C -0.338 175.476 175.800 0.023 0.000 1.141 315 F CA -0.664 57.346 58.000 0.017 0.000 0.939 315 F CB 1.231 40.245 39.000 0.024 0.000 1.325 315 F HN 1.540 nan 8.300 nan 0.000 0.453 316 A N 0.294 123.284 122.820 0.284 0.000 2.612 316 A HA 0.659 4.979 4.320 0.000 0.000 0.293 316 A C -2.250 175.434 177.584 0.166 0.000 1.075 316 A CA -0.809 51.338 52.037 0.184 0.000 0.680 316 A CB 1.672 20.734 19.000 0.103 0.000 1.279 316 A HN 0.766 nan 8.150 nan 0.000 0.411 317 D N 0.378 120.857 120.400 0.132 0.000 2.350 317 D HA 0.662 5.302 4.640 0.000 0.000 0.245 317 D C -0.346 176.009 176.300 0.092 0.000 1.036 317 D CA 0.057 54.120 54.000 0.105 0.000 0.848 317 D CB 2.247 43.099 40.800 0.086 0.000 1.307 317 D HN 0.877 nan 8.370 nan 0.000 0.469 318 A N 0.575 123.454 122.820 0.099 0.000 2.475 318 A HA 0.814 5.134 4.320 0.000 0.000 0.301 318 A C -1.359 176.275 177.584 0.084 0.000 1.059 318 A CA -0.607 51.486 52.037 0.094 0.000 0.710 318 A CB 2.027 21.119 19.000 0.154 0.000 1.288 318 A HN 0.589 nan 8.150 nan 0.000 0.408 319 A N 0.636 123.483 122.820 0.045 0.000 2.475 319 A HA 0.865 5.185 4.320 0.000 0.000 0.301 319 A C -0.220 177.364 177.584 -0.001 0.000 1.059 319 A CA 0.015 52.075 52.037 0.039 0.000 0.710 319 A CB 1.227 20.240 19.000 0.021 0.000 1.288 319 A HN 2.297 nan 8.150 nan 0.000 0.408 320 V N -1.282 118.645 119.914 0.022 0.000 3.119 320 V HA 0.794 4.914 4.120 0.000 0.000 0.309 320 V C -0.014 176.075 176.094 -0.008 0.000 1.304 320 V CA -0.937 61.356 62.300 -0.012 0.000 1.057 320 V CB 0.704 32.543 31.823 0.027 0.000 1.150 320 V HN 0.861 nan 8.190 nan 0.000 0.474 321 E N 1.597 121.787 120.200 -0.017 0.000 2.465 321 E HA 0.202 4.552 4.350 0.000 0.000 0.260 321 E C -1.933 174.683 176.600 0.027 0.000 0.980 321 E CA -1.120 55.267 56.400 -0.022 0.000 0.927 321 E CB 1.050 30.738 29.700 -0.020 0.000 0.934 321 E HN 0.512 nan 8.360 nan 0.000 0.459 322 P HA -0.231 nan 4.420 nan 0.000 0.217 322 P C 1.321 178.751 177.300 0.216 0.000 1.158 322 P CA 1.211 64.386 63.100 0.125 0.000 0.887 322 P CB 0.024 31.806 31.700 0.137 0.000 0.792 323 I N -0.857 119.797 120.570 0.139 0.000 2.454 323 I HA -0.180 3.990 4.170 0.000 0.000 0.254 323 I C 0.547 176.668 176.117 0.007 0.000 1.156 323 I CA 1.596 62.962 61.300 0.110 0.000 1.433 323 I CB -0.087 37.941 38.000 0.047 0.000 1.082 323 I HN -0.129 nan 8.210 nan 0.000 0.432 324 D N 0.470 120.874 120.400 0.007 0.000 2.370 324 D HA -0.018 4.622 4.640 0.000 0.000 0.230 324 D C 1.652 177.909 176.300 -0.071 0.000 1.143 324 D CA 0.033 53.988 54.000 -0.075 0.000 0.834 324 D CB -0.088 40.704 40.800 -0.013 0.000 0.944 324 D HN 0.453 nan 8.370 nan 0.000 0.504 325 F N 1.070 121.043 119.950 0.038 0.000 2.184 325 F HA -0.064 4.463 4.527 -0.000 0.000 0.301 325 F C -1.106 174.728 175.800 0.057 0.000 1.076 325 F CA 0.535 58.568 58.000 0.056 0.000 1.295 325 F CB -2.001 37.037 39.000 0.063 0.000 1.026 325 F HN -0.039 nan 8.300 nan 0.000 0.494 326 P HA -0.153 nan 4.420 nan 0.000 0.219 326 P C 1.743 178.975 177.300 -0.114 0.000 1.146 326 P CA 2.070 64.964 63.100 -0.343 0.000 0.808 326 P CB -0.360 31.054 31.700 -0.477 0.000 0.779 327 I N -5.513 115.003 120.570 -0.089 0.000 3.603 327 I HA 0.256 4.426 4.170 0.000 0.000 0.297 327 I C 1.893 178.037 176.117 0.045 0.000 1.269 327 I CA 0.359 61.630 61.300 -0.048 0.000 1.361 327 I CB -0.681 37.298 38.000 -0.036 0.000 1.063 327 I HN -0.244 nan 8.210 nan 0.000 0.448 328 A N 2.601 125.509 122.820 0.146 0.000 1.948 328 A HA -0.056 4.264 4.320 0.000 0.000 0.220 328 A C 0.122 177.806 177.584 0.168 0.000 1.177 328 A CA 1.768 53.943 52.037 0.229 0.000 0.636 328 A CB -1.924 17.202 19.000 0.209 0.000 0.815 328 A HN 0.413 nan 8.150 nan 0.000 0.449 329 P HA -0.061 nan 4.420 nan 0.000 0.222 329 P C 1.500 178.821 177.300 0.036 0.000 1.147 329 P CA 0.832 63.986 63.100 0.090 0.000 0.790 329 P CB -0.089 31.661 31.700 0.083 0.000 0.780 330 V N -1.291 118.572 119.914 -0.085 0.000 2.261 330 V HA -0.272 3.848 4.120 0.000 0.000 0.246 330 V C 2.088 178.057 176.094 -0.209 0.000 1.047 330 V CA 1.911 64.073 62.300 -0.229 0.000 1.015 330 V CB -1.501 30.041 31.823 -0.469 0.000 0.642 330 V HN 0.043 nan 8.190 nan 0.000 0.446 331 Y N 0.762 121.084 120.300 0.037 0.000 2.224 331 Y HA -0.125 4.425 4.550 0.000 0.000 0.289 331 Y C 2.523 178.455 175.900 0.053 0.000 1.146 331 Y CA 1.181 59.304 58.100 0.038 0.000 1.182 331 Y CB -1.171 37.305 38.460 0.027 0.000 0.983 331 Y HN 0.186 nan 8.280 nan 0.000 0.524 332 A N 0.228 123.166 122.820 0.195 0.000 1.877 332 A HA -0.108 4.212 4.320 0.000 0.000 0.216 332 A C 2.494 180.157 177.584 0.131 0.000 1.186 332 A CA 1.853 53.981 52.037 0.152 0.000 0.620 332 A CB -1.283 17.802 19.000 0.143 0.000 0.822 332 A HN 0.397 nan 8.150 nan 0.000 0.443 333 A N -0.439 122.464 122.820 0.138 0.000 1.883 333 A HA -0.108 4.212 4.320 0.000 0.000 0.217 333 A C 2.454 180.117 177.584 0.131 0.000 1.186 333 A CA 2.205 54.342 52.037 0.166 0.000 0.624 333 A CB -0.975 18.201 19.000 0.293 0.000 0.822 333 A HN 0.462 nan 8.150 nan 0.000 0.444 334 S N -0.395 115.371 115.700 0.110 0.000 2.359 334 S HA -0.206 4.264 4.470 0.000 0.000 0.224 334 S C 2.018 176.664 174.600 0.076 0.000 1.035 334 S CA 1.933 60.187 58.200 0.090 0.000 1.018 334 S CB -0.440 62.812 63.200 0.087 0.000 0.876 334 S HN 0.581 nan 8.310 nan 0.000 0.448 335 M N 0.594 120.247 119.600 0.088 0.000 2.108 335 M HA -0.101 4.379 4.480 0.000 0.000 0.261 335 M C 2.141 178.459 176.300 0.029 0.000 1.066 335 M CA 1.158 56.495 55.300 0.061 0.000 1.107 335 M CB -0.612 32.032 32.600 0.073 0.000 1.356 335 M HN 0.145 nan 8.290 nan 0.000 0.406 336 V N 0.671 120.605 119.914 0.034 0.000 2.295 336 V HA -0.257 3.863 4.120 0.000 0.000 0.246 336 V C 2.274 178.346 176.094 -0.037 0.000 1.049 336 V CA 1.714 64.012 62.300 -0.004 0.000 1.024 336 V CB -0.628 31.203 31.823 0.014 0.000 0.648 336 V HN 0.448 nan 8.190 nan 0.000 0.447 337 L N -0.159 121.052 121.223 -0.020 0.000 2.017 337 L HA -0.230 4.110 4.340 0.000 0.000 0.208 337 L C 2.596 179.442 176.870 -0.040 0.000 1.073 337 L CA 2.114 56.927 54.840 -0.045 0.000 0.745 337 L CB -0.680 41.380 42.059 0.002 0.000 0.894 337 L HN 0.309 nan 8.230 nan 0.000 0.432 338 K N 0.243 120.636 120.400 -0.012 0.000 2.057 338 K HA -0.267 4.053 4.320 0.000 0.000 0.207 338 K C 1.814 178.397 176.600 -0.028 0.000 1.049 338 K CA 2.053 58.333 56.287 -0.012 0.000 0.931 338 K CB -0.099 32.406 32.500 0.008 0.000 0.714 338 K HN 0.212 nan 8.250 nan 0.000 0.440 339 D N -0.197 120.182 120.400 -0.035 0.000 2.117 339 D HA -0.126 4.514 4.640 0.000 0.000 0.197 339 D C 1.529 177.790 176.300 -0.065 0.000 0.987 339 D CA 1.241 55.211 54.000 -0.050 0.000 0.829 339 D CB 0.200 40.962 40.800 -0.062 0.000 0.961 339 D HN 0.082 nan 8.370 nan 0.000 0.460 340 V N -0.555 119.310 119.914 -0.081 0.000 3.541 340 V HA 0.258 4.378 4.120 0.000 0.000 0.267 340 V C 1.636 177.676 176.094 -0.090 0.000 1.213 340 V CA 0.618 62.861 62.300 -0.096 0.000 1.149 340 V CB -0.318 31.425 31.823 -0.133 0.000 0.822 340 V HN 0.482 nan 8.190 nan 0.000 0.462 341 G N 0.993 109.748 108.800 -0.075 0.000 2.221 341 G HA2 -0.247 3.713 3.960 0.000 0.000 0.265 341 G HA3 -0.247 3.713 3.960 0.000 0.000 0.265 341 G C -0.086 174.764 174.900 -0.083 0.000 1.041 341 G CA 0.420 45.482 45.100 -0.063 0.000 0.807 341 G HN 0.445 nan 8.290 nan 0.000 0.502 342 L N -1.172 119.980 121.223 -0.118 0.000 2.358 342 L HA 0.650 4.990 4.340 0.000 0.000 0.268 342 L C 0.804 177.626 176.870 -0.080 0.000 1.032 342 L CA -1.005 53.747 54.840 -0.146 0.000 0.805 342 L CB 1.358 43.240 42.059 -0.295 0.000 1.253 342 L HN 0.040 nan 8.230 nan 0.000 0.452 343 K N 0.231 120.597 120.400 -0.056 0.000 2.156 343 K HA 0.224 4.544 4.320 0.000 0.000 0.250 343 K C 0.667 177.293 176.600 0.043 0.000 0.955 343 K CA -0.726 55.561 56.287 0.001 0.000 0.855 343 K CB 1.859 34.365 32.500 0.011 0.000 1.101 343 K HN 0.458 nan 8.250 nan 0.000 0.434 344 K N 0.660 121.130 120.400 0.116 0.000 2.113 344 K HA -0.239 4.081 4.320 0.000 0.000 0.208 344 K C 0.760 177.524 176.600 0.273 0.000 1.047 344 K CA 1.788 58.240 56.287 0.275 0.000 0.928 344 K CB -0.016 32.631 32.500 0.244 0.000 0.716 344 K HN 0.427 nan 8.250 nan 0.000 0.446 345 E N 1.347 121.636 120.200 0.149 0.000 2.265 345 E HA -0.129 4.221 4.350 0.000 0.000 0.196 345 E C 1.392 178.056 176.600 0.107 0.000 0.996 345 E CA 1.257 57.732 56.400 0.125 0.000 0.832 345 E CB -0.087 29.657 29.700 0.074 0.000 0.756 345 E HN 0.384 nan 8.360 nan 0.000 0.491 346 D N -0.048 120.390 120.400 0.064 0.000 2.317 346 D HA -0.059 4.581 4.640 0.000 0.000 0.211 346 D C 0.162 176.486 176.300 0.040 0.000 0.966 346 D CA 0.405 54.426 54.000 0.035 0.000 0.876 346 D CB 0.194 40.963 40.800 -0.051 0.000 0.927 346 D HN 0.136 nan 8.370 nan 0.000 0.519 347 I N 1.484 122.052 120.570 -0.003 0.000 2.436 347 I HA 0.056 4.226 4.170 0.000 0.000 0.289 347 I C 1.500 177.602 176.117 -0.025 0.000 1.083 347 I CA -0.413 60.798 61.300 -0.148 0.000 1.372 347 I CB 0.628 38.235 38.000 -0.654 0.000 1.408 347 I HN -0.184 nan 8.210 nan 0.000 0.516 348 A N 7.068 129.879 122.820 -0.016 0.000 1.968 348 A HA 0.071 4.391 4.320 0.000 0.000 0.217 348 A C 1.043 178.652 177.584 0.042 0.000 1.169 348 A CA 0.829 52.882 52.037 0.027 0.000 0.638 348 A CB 0.161 19.166 19.000 0.008 0.000 0.812 348 A HN 0.718 nan 8.150 nan 0.000 0.446 349 M N -1.188 118.388 119.600 -0.039 0.000 2.284 349 M HA 0.469 4.949 4.480 0.000 0.000 0.281 349 M C -2.460 173.811 176.300 -0.049 0.000 1.083 349 M CA -0.478 54.844 55.300 0.038 0.000 0.965 349 M CB 1.295 33.905 32.600 0.017 0.000 1.717 349 M HN 0.265 nan 8.290 nan 0.000 0.479 350 W N 3.212 124.546 121.300 0.057 0.000 2.520 350 W HA 0.497 5.157 4.660 0.000 0.000 0.323 350 W C -0.247 176.316 176.519 0.073 0.000 1.062 350 W CA -0.236 57.144 57.345 0.058 0.000 1.215 350 W CB 1.188 30.675 29.460 0.045 0.000 1.340 350 W HN 0.385 nan 8.180 nan 0.000 0.516 351 E N 2.832 123.203 120.200 0.284 0.000 2.255 351 E HA 0.273 4.623 4.350 0.000 0.000 0.245 351 E C -1.210 175.509 176.600 0.199 0.000 0.909 351 E CA -0.563 55.964 56.400 0.213 0.000 0.747 351 E CB 1.604 31.403 29.700 0.166 0.000 1.215 351 E HN 0.147 nan 8.360 nan 0.000 0.424 352 V N 3.405 123.429 119.914 0.183 0.000 2.333 352 V HA 0.131 4.251 4.120 0.000 0.000 0.274 352 V C 0.459 176.592 176.094 0.065 0.000 1.028 352 V CA -0.948 61.427 62.300 0.124 0.000 0.851 352 V CB 1.089 32.962 31.823 0.083 0.000 1.000 352 V HN 0.460 nan 8.190 nan 0.000 0.456 353 N N 3.879 122.603 118.700 0.040 0.000 2.411 353 N HA -0.031 4.709 4.740 0.000 0.000 0.261 353 N C 0.559 176.029 175.510 -0.068 0.000 1.248 353 N CA 0.313 53.345 53.050 -0.030 0.000 0.885 353 N CB 0.507 38.953 38.487 -0.068 0.000 1.062 353 N HN 0.685 nan 8.380 nan 0.000 0.471 354 E N 2.979 123.124 120.200 -0.091 0.000 2.515 354 E HA 0.076 4.426 4.350 0.000 0.000 0.315 354 E C 0.857 177.349 176.600 -0.179 0.000 1.523 354 E CA -0.304 56.056 56.400 -0.067 0.000 1.704 354 E CB -0.130 29.593 29.700 0.039 0.000 1.395 354 E HN 0.660 nan 8.360 nan 0.000 0.490 355 A N 1.365 124.058 122.820 -0.212 0.000 1.917 355 A HA -0.140 4.180 4.320 0.000 0.000 0.219 355 A C 0.468 177.679 177.584 -0.623 0.000 1.182 355 A CA 1.325 53.154 52.037 -0.348 0.000 0.633 355 A CB -0.075 18.906 19.000 -0.033 0.000 0.819 355 A HN 0.353 nan 8.150 nan 0.000 0.448 356 F N -3.498 116.481 119.950 0.047 0.000 2.601 356 F HA 0.411 4.938 4.527 0.000 0.000 0.309 356 F C 1.317 177.107 175.800 -0.015 0.000 1.089 356 F CA -0.362 57.669 58.000 0.052 0.000 0.940 356 F CB 1.541 40.574 39.000 0.054 0.000 1.273 356 F HN -0.112 nan 8.300 nan 0.000 0.450 357 S N 1.313 117.127 115.700 0.191 0.000 2.380 357 S HA -0.181 4.289 4.470 0.000 0.000 0.229 357 S C 2.123 176.638 174.600 -0.142 0.000 1.043 357 S CA 1.322 59.539 58.200 0.028 0.000 1.038 357 S CB -0.273 63.059 63.200 0.220 0.000 0.872 357 S HN 0.658 nan 8.310 nan 0.000 0.456 358 L N 2.160 123.388 121.223 0.009 0.000 2.010 358 L HA -0.180 4.160 4.340 0.000 0.000 0.219 358 L C 2.172 178.980 176.870 -0.103 0.000 1.077 358 L CA 2.107 56.917 54.840 -0.051 0.000 0.773 358 L CB -1.269 40.765 42.059 -0.042 0.000 0.892 358 L HN 0.231 nan 8.230 nan 0.000 0.436 359 V N -0.239 119.656 119.914 -0.032 0.000 2.287 359 V HA -0.300 3.820 4.120 0.000 0.000 0.248 359 V C 2.768 178.779 176.094 -0.138 0.000 1.053 359 V CA 1.771 64.041 62.300 -0.049 0.000 1.027 359 V CB -0.682 31.189 31.823 0.080 0.000 0.646 359 V HN 0.369 nan 8.190 nan 0.000 0.447 360 V N -0.167 119.603 119.914 -0.239 0.000 2.295 360 V HA -0.276 3.844 4.120 0.000 0.000 0.246 360 V C 2.340 178.234 176.094 -0.334 0.000 1.049 360 V CA 2.126 64.224 62.300 -0.337 0.000 1.024 360 V CB -0.672 30.773 31.823 -0.631 0.000 0.648 360 V HN 0.441 nan 8.190 nan 0.000 0.447 361 L N 0.253 121.247 121.223 -0.382 0.000 2.042 361 L HA -0.208 4.132 4.340 0.000 0.000 0.210 361 L C 2.772 179.538 176.870 -0.174 0.000 1.076 361 L CA 1.722 56.418 54.840 -0.240 0.000 0.749 361 L CB -0.908 41.041 42.059 -0.183 0.000 0.893 361 L HN 0.377 nan 8.230 nan 0.000 0.432 362 A N -0.033 122.689 122.820 -0.164 0.000 1.902 362 A HA -0.221 4.099 4.320 0.000 0.000 0.217 362 A C 2.117 179.605 177.584 -0.160 0.000 1.181 362 A CA 1.909 53.858 52.037 -0.146 0.000 0.623 362 A CB -0.649 18.266 19.000 -0.142 0.000 0.818 362 A HN 0.490 nan 8.150 nan 0.000 0.443 363 N N -0.249 118.349 118.700 -0.171 0.000 2.142 363 N HA -0.084 4.656 4.740 0.000 0.000 0.186 363 N C 1.784 177.153 175.510 -0.236 0.000 1.023 363 N CA 1.541 54.477 53.050 -0.191 0.000 0.852 363 N CB -0.252 38.139 38.487 -0.161 0.000 0.998 363 N HN 0.518 nan 8.380 nan 0.000 0.424 364 I N 1.642 122.076 120.570 -0.226 0.000 2.163 364 I HA -0.286 3.884 4.170 0.000 0.000 0.243 364 I C 2.624 178.628 176.117 -0.188 0.000 1.085 364 I CA 1.177 62.340 61.300 -0.229 0.000 1.347 364 I CB -0.193 37.706 38.000 -0.169 0.000 1.044 364 I HN 0.136 nan 8.210 nan 0.000 0.408 365 K N 0.989 121.297 120.400 -0.153 0.000 2.002 365 K HA -0.197 4.123 4.320 0.000 0.000 0.209 365 K C 2.221 178.743 176.600 -0.131 0.000 1.048 365 K CA 1.709 57.923 56.287 -0.123 0.000 0.930 365 K CB -0.072 32.366 32.500 -0.105 0.000 0.714 365 K HN 0.187 nan 8.250 nan 0.000 0.438 366 M N 0.395 119.904 119.600 -0.153 0.000 2.254 366 M HA -0.089 4.391 4.480 0.000 0.000 0.265 366 M C 1.891 178.093 176.300 -0.164 0.000 1.066 366 M CA 1.196 56.403 55.300 -0.156 0.000 1.123 366 M CB 0.103 32.589 32.600 -0.190 0.000 1.388 366 M HN 0.158 nan 8.290 nan 0.000 0.425 367 L N -0.634 120.466 121.223 -0.204 0.000 2.375 367 L HA 0.044 4.384 4.340 0.000 0.000 0.215 367 L C 0.058 176.815 176.870 -0.188 0.000 1.108 367 L CA 0.131 54.842 54.840 -0.215 0.000 0.830 367 L CB -0.115 41.739 42.059 -0.341 0.000 0.959 367 L HN 0.274 nan 8.230 nan 0.000 0.457 368 E N 1.516 121.609 120.200 -0.179 0.000 2.252 368 E HA -0.204 4.146 4.350 0.000 0.000 0.199 368 E C -0.427 176.083 176.600 -0.151 0.000 1.352 368 E CA 0.296 56.615 56.400 -0.135 0.000 0.682 368 E CB -1.538 28.110 29.700 -0.086 0.000 1.142 368 E HN 0.572 nan 8.360 nan 0.000 0.367 369 I N -2.850 117.582 120.570 -0.231 0.000 2.910 369 I HA 0.508 4.678 4.170 0.000 0.000 0.310 369 I C 0.330 176.347 176.117 -0.166 0.000 1.043 369 I CA -1.196 59.952 61.300 -0.254 0.000 1.053 369 I CB 1.526 39.157 38.000 -0.614 0.000 1.242 369 I HN -0.197 nan 8.210 nan 0.000 0.452 370 D N 4.569 124.919 120.400 -0.083 0.000 2.363 370 D HA 0.176 4.816 4.640 0.000 0.000 0.263 370 D C -1.701 174.583 176.300 -0.027 0.000 1.258 370 D CA -1.958 52.027 54.000 -0.025 0.000 0.907 370 D CB 1.303 42.123 40.800 0.032 0.000 1.107 370 D HN 0.303 nan 8.370 nan 0.000 0.495 371 P HA -0.176 nan 4.420 nan 0.000 0.217 371 P C 1.067 178.394 177.300 0.045 0.000 1.148 371 P CA 1.013 64.119 63.100 0.010 0.000 0.834 371 P CB 0.243 31.958 31.700 0.024 0.000 0.783 372 Q N -0.744 119.081 119.800 0.042 0.000 2.500 372 Q HA -0.070 4.270 4.340 0.000 0.000 0.213 372 Q C 1.403 177.451 176.000 0.080 0.000 0.974 372 Q CA 1.100 56.934 55.803 0.052 0.000 0.918 372 Q CB -0.314 28.448 28.738 0.040 0.000 0.980 372 Q HN 0.423 nan 8.270 nan 0.000 0.505 373 K N -0.076 120.389 120.400 0.110 0.000 2.358 373 K HA 0.176 4.496 4.320 0.000 0.000 0.197 373 K C -0.185 176.568 176.600 0.256 0.000 1.025 373 K CA -0.015 56.387 56.287 0.190 0.000 1.104 373 K CB 1.238 33.900 32.500 0.270 0.000 0.855 373 K HN -0.090 nan 8.250 nan 0.000 0.531 374 V N 2.885 122.906 119.914 0.177 0.000 2.394 374 V HA 0.122 4.242 4.120 0.000 0.000 0.282 374 V C -0.148 176.057 176.094 0.185 0.000 1.031 374 V CA -0.970 61.447 62.300 0.196 0.000 0.881 374 V CB 1.119 33.002 31.823 0.100 0.000 0.982 374 V HN 0.414 nan 8.190 nan 0.000 0.451 375 N N 3.448 122.268 118.700 0.199 0.000 2.705 375 N HA -0.174 4.566 4.740 0.000 0.000 0.255 375 N C 0.820 176.393 175.510 0.105 0.000 1.008 375 N CA 0.324 53.468 53.050 0.157 0.000 0.742 375 N CB -0.517 38.080 38.487 0.184 0.000 0.906 375 N HN 0.565 nan 8.380 nan 0.000 0.541 376 I N -0.211 120.432 120.570 0.122 0.000 2.264 376 I HA -0.175 3.995 4.170 0.000 0.000 0.248 376 I C 1.298 177.443 176.117 0.047 0.000 1.111 376 I CA 1.348 62.699 61.300 0.084 0.000 1.382 376 I CB -0.366 37.689 38.000 0.093 0.000 1.060 376 I HN 0.269 nan 8.210 nan 0.000 0.418 377 N N 1.076 119.809 118.700 0.054 0.000 2.458 377 N HA 0.348 5.088 4.740 0.000 0.000 0.274 377 N C 0.685 176.185 175.510 -0.016 0.000 1.242 377 N CA 0.664 53.707 53.050 -0.013 0.000 0.904 377 N CB 1.044 39.498 38.487 -0.054 0.000 1.206 377 N HN 0.404 nan 8.380 nan 0.000 0.510 378 G N -0.793 107.994 108.800 -0.021 0.000 2.728 378 G HA2 0.135 4.095 3.960 0.000 0.000 0.294 378 G HA3 0.135 4.095 3.960 0.000 0.000 0.294 378 G C -0.210 174.667 174.900 -0.039 0.000 1.342 378 G CA -0.536 44.540 45.100 -0.040 0.000 0.866 378 G HN 0.600 nan 8.290 nan 0.000 0.534 379 G N -2.969 105.802 108.800 -0.049 0.000 2.578 379 G HA2 0.759 4.719 3.960 0.000 0.000 0.302 379 G HA3 0.759 4.719 3.960 0.000 0.000 0.302 379 G C 1.007 175.869 174.900 -0.064 0.000 1.243 379 G CA 1.196 46.274 45.100 -0.038 0.000 0.843 379 G HN 2.117 nan 8.290 nan 0.000 0.486 380 A N -0.806 121.966 122.820 -0.080 0.000 2.070 380 A HA 0.182 4.502 4.320 0.000 0.000 0.220 380 A C 2.392 179.924 177.584 -0.087 0.000 1.159 380 A CA 2.313 54.285 52.037 -0.108 0.000 0.656 380 A CB -0.517 18.313 19.000 -0.283 0.000 0.800 380 A HN 0.887 nan 8.150 nan 0.000 0.453 381 V N 0.492 120.353 119.914 -0.087 0.000 2.515 381 V HA -0.178 3.942 4.120 0.000 0.000 0.250 381 V C 2.698 178.629 176.094 -0.271 0.000 1.058 381 V CA 2.301 64.546 62.300 -0.091 0.000 1.064 381 V CB -0.298 31.527 31.823 0.003 0.000 0.675 381 V HN 0.811 nan 8.190 nan 0.000 0.461 382 S N -1.746 113.710 115.700 -0.407 0.000 2.514 382 S HA 0.218 4.688 4.470 0.000 0.000 0.223 382 S C 1.591 176.131 174.600 -0.100 0.000 1.046 382 S CA 0.031 57.845 58.200 -0.642 0.000 0.914 382 S CB 0.038 62.725 63.200 -0.855 0.000 0.807 382 S HN 0.432 nan 8.310 nan 0.000 0.497 383 L N 1.385 122.585 121.223 -0.038 0.000 2.477 383 L HA 0.427 4.767 4.340 0.000 0.000 0.220 383 L C 1.291 178.197 176.870 0.060 0.000 1.106 383 L CA 0.460 55.336 54.840 0.060 0.000 0.851 383 L CB -0.441 41.632 42.059 0.023 0.000 0.994 383 L HN 0.625 nan 8.230 nan 0.000 0.462 384 G N -0.208 108.616 108.800 0.040 0.000 2.612 384 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 384 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 384 G C -1.066 173.902 174.900 0.112 0.000 1.274 384 G CA -0.699 44.446 45.100 0.076 0.000 0.849 384 G HN 0.267 nan 8.290 nan 0.000 0.595 385 H N 0.942 120.002 119.070 -0.016 0.000 2.490 385 H HA 0.541 5.097 4.556 0.000 0.000 0.230 385 H C -2.611 172.702 175.328 -0.026 0.000 1.417 385 H CA -2.079 53.948 56.048 -0.035 0.000 1.449 385 H CB 1.018 30.734 29.762 -0.076 0.000 1.649 385 H HN 0.369 nan 8.280 nan 0.000 0.519 386 P HA 0.078 nan 4.420 nan 0.000 0.273 386 P C 1.724 178.962 177.300 -0.103 0.000 1.319 386 P CA -0.177 62.900 63.100 -0.038 0.000 0.885 386 P CB 0.101 31.813 31.700 0.020 0.000 1.015 387 I N 1.067 121.467 120.570 -0.283 0.000 2.208 387 I HA -0.157 4.013 4.170 0.000 0.000 0.245 387 I C 1.809 177.860 176.117 -0.110 0.000 1.097 387 I CA 1.981 63.046 61.300 -0.391 0.000 1.363 387 I CB -1.273 36.448 38.000 -0.464 0.000 1.051 387 I HN 0.241 nan 8.210 nan 0.000 0.413 388 G N 0.825 109.583 108.800 -0.071 0.000 2.534 388 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 388 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 388 G C 1.647 176.553 174.900 0.011 0.000 1.128 388 G CA 0.619 45.705 45.100 -0.024 0.000 0.784 388 G HN 0.452 nan 8.290 nan 0.000 0.542 389 M N 0.300 119.915 119.600 0.024 0.000 2.447 389 M HA 0.109 4.589 4.480 0.000 0.000 0.266 389 M C 2.289 178.632 176.300 0.071 0.000 1.120 389 M CA 0.774 56.101 55.300 0.045 0.000 1.166 389 M CB -0.103 32.523 32.600 0.043 0.000 1.349 389 M HN 0.146 nan 8.290 nan 0.000 0.463 390 S N 1.085 116.852 115.700 0.112 0.000 2.370 390 S HA -0.085 4.385 4.470 0.000 0.000 0.226 390 S C 1.891 176.543 174.600 0.087 0.000 1.033 390 S CA 1.487 59.764 58.200 0.128 0.000 1.011 390 S CB -0.931 62.412 63.200 0.237 0.000 0.852 390 S HN 0.743 nan 8.310 nan 0.000 0.457 391 G N 1.164 110.016 108.800 0.086 0.000 2.450 391 G HA2 -0.107 3.853 3.960 0.000 0.000 0.220 391 G HA3 -0.107 3.853 3.960 0.000 0.000 0.220 391 G C 1.466 176.399 174.900 0.054 0.000 1.130 391 G CA 1.023 46.162 45.100 0.064 0.000 0.760 391 G HN 0.594 nan 8.290 nan 0.000 0.557 392 A N 0.449 123.301 122.820 0.053 0.000 1.898 392 A HA 0.145 4.465 4.320 0.000 0.000 0.214 392 A C 2.287 179.912 177.584 0.068 0.000 1.183 392 A CA 1.536 53.604 52.037 0.051 0.000 0.622 392 A CB -0.403 18.625 19.000 0.046 0.000 0.824 392 A HN 0.343 nan 8.150 nan 0.000 0.444 393 R N 0.699 121.243 120.500 0.075 0.000 2.091 393 R HA -0.156 4.184 4.340 0.000 0.000 0.238 393 R C 2.078 178.450 176.300 0.120 0.000 1.136 393 R CA 2.087 58.240 56.100 0.090 0.000 0.959 393 R CB -0.608 29.733 30.300 0.067 0.000 0.856 393 R HN 0.689 nan 8.270 nan 0.000 0.437 394 I N -1.802 118.830 120.570 0.104 0.000 2.394 394 I HA -0.112 4.058 4.170 0.000 0.000 0.251 394 I C 1.841 178.041 176.117 0.137 0.000 1.136 394 I CA 0.938 62.316 61.300 0.130 0.000 1.425 394 I CB -0.367 37.692 38.000 0.098 0.000 1.079 394 I HN -0.071 nan 8.210 nan 0.000 0.425 395 V N 2.463 122.434 119.914 0.095 0.000 2.427 395 V HA -0.118 4.002 4.120 0.000 0.000 0.248 395 V C 2.859 178.992 176.094 0.064 0.000 1.051 395 V CA 2.084 64.423 62.300 0.066 0.000 1.048 395 V CB -1.376 30.471 31.823 0.041 0.000 0.666 395 V HN 0.647 nan 8.190 nan 0.000 0.456 396 G N -1.142 107.717 108.800 0.099 0.000 2.422 396 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 396 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 396 G C 1.440 176.464 174.900 0.207 0.000 1.140 396 G CA 1.075 46.250 45.100 0.125 0.000 0.775 396 G HN 0.628 nan 8.290 nan 0.000 0.545 397 H N 0.415 119.565 119.070 0.133 0.000 2.333 397 H HA 0.154 4.710 4.556 0.000 0.000 0.302 397 H C 2.535 177.922 175.328 0.098 0.000 1.075 397 H CA 1.110 57.251 56.048 0.156 0.000 1.348 397 H CB -0.264 29.584 29.762 0.144 0.000 1.393 397 H HN 0.226 nan 8.280 nan 0.000 0.509 398 L N -0.381 120.843 121.223 0.002 0.000 2.043 398 L HA -0.223 4.117 4.340 0.000 0.000 0.212 398 L C 2.406 179.199 176.870 -0.130 0.000 1.075 398 L CA 1.829 56.622 54.840 -0.077 0.000 0.752 398 L CB -0.704 41.346 42.059 -0.016 0.000 0.891 398 L HN 0.384 nan 8.230 nan 0.000 0.432 399 T N -2.037 112.441 114.554 -0.127 0.000 2.720 399 T HA -0.216 4.134 4.350 0.000 0.000 0.268 399 T C 1.782 176.308 174.700 -0.289 0.000 1.037 399 T CA 1.365 63.336 62.100 -0.217 0.000 1.144 399 T CB -0.330 68.372 68.868 -0.276 0.000 0.864 399 T HN 0.393 nan 8.240 nan 0.000 0.444 400 H N 0.354 119.340 119.070 -0.141 0.000 2.403 400 H HA 0.311 4.867 4.556 0.000 0.000 0.298 400 H C 2.542 177.734 175.328 -0.228 0.000 1.059 400 H CA 1.174 57.125 56.048 -0.162 0.000 1.363 400 H CB -0.261 29.419 29.762 -0.136 0.000 1.410 400 H HN 0.412 nan 8.280 nan 0.000 0.528 401 A N 1.190 123.868 122.820 -0.237 0.000 1.975 401 A HA 0.095 4.415 4.320 0.000 0.000 0.215 401 A C 1.366 178.858 177.584 -0.154 0.000 1.170 401 A CA -0.080 51.798 52.037 -0.264 0.000 0.656 401 A CB -0.453 18.284 19.000 -0.439 0.000 0.821 401 A HN 0.123 nan 8.150 nan 0.000 0.449 402 L N 0.916 122.057 121.223 -0.137 0.000 2.461 402 L HA 0.088 4.428 4.340 0.000 0.000 0.272 402 L C 0.239 177.051 176.870 -0.096 0.000 1.197 402 L CA -0.032 54.744 54.840 -0.106 0.000 0.836 402 L CB 0.502 42.496 42.059 -0.110 0.000 1.105 402 L HN 0.251 nan 8.230 nan 0.000 0.477 403 K N 1.847 122.198 120.400 -0.083 0.000 2.098 403 K HA 0.184 4.504 4.320 0.000 0.000 0.257 403 K C -0.268 176.277 176.600 -0.092 0.000 0.999 403 K CA -0.727 55.514 56.287 -0.076 0.000 0.924 403 K CB 0.636 33.100 32.500 -0.060 0.000 1.028 403 K HN 0.468 nan 8.250 nan 0.000 0.466 404 Q N 0.517 120.267 119.800 -0.085 0.000 2.308 404 Q HA -0.101 4.239 4.340 0.000 0.000 0.313 404 Q C 0.646 176.576 176.000 -0.117 0.000 1.075 404 Q CA 1.459 57.205 55.803 -0.096 0.000 0.995 404 Q CB -0.055 28.639 28.738 -0.075 0.000 1.107 404 Q HN 0.867 nan 8.270 nan 0.000 0.380 405 G N 3.154 111.857 108.800 -0.162 0.000 2.253 405 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 405 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 405 G C -0.216 174.497 174.900 -0.311 0.000 0.998 405 G CA 0.261 45.230 45.100 -0.218 0.000 0.621 405 G HN 0.672 nan 8.290 nan 0.000 0.524 406 E N -0.087 119.976 120.200 -0.228 0.000 2.398 406 E HA 0.393 4.743 4.350 0.000 0.000 0.263 406 E C -0.569 175.855 176.600 -0.293 0.000 1.046 406 E CA -0.141 56.140 56.400 -0.198 0.000 0.908 406 E CB 0.492 30.130 29.700 -0.104 0.000 0.963 406 E HN 0.376 nan 8.360 nan 0.000 0.431 407 Y N 0.062 120.305 120.300 -0.095 0.000 2.323 407 Y HA 0.421 4.971 4.550 0.000 0.000 0.331 407 Y C 0.829 176.621 175.900 -0.180 0.000 1.092 407 Y CA -0.378 57.644 58.100 -0.129 0.000 1.150 407 Y CB 1.849 40.224 38.460 -0.141 0.000 1.200 407 Y HN 0.491 nan 8.280 nan 0.000 0.472 408 G N 3.401 112.190 108.800 -0.018 0.000 2.461 408 G HA2 0.593 4.553 3.960 0.000 0.000 0.323 408 G HA3 0.593 4.553 3.960 0.000 0.000 0.323 408 G C -1.942 172.851 174.900 -0.180 0.000 1.229 408 G CA -0.733 44.290 45.100 -0.128 0.000 0.941 408 G HN 0.627 nan 8.290 nan 0.000 0.477 409 L N 2.076 123.084 121.223 -0.360 0.000 2.325 409 L HA 0.764 5.104 4.340 0.000 0.000 0.281 409 L C 0.239 177.053 176.870 -0.094 0.000 1.004 409 L CA -0.720 53.927 54.840 -0.321 0.000 0.823 409 L CB 1.563 43.196 42.059 -0.711 0.000 1.236 409 L HN 0.614 nan 8.230 nan 0.000 0.415 410 A N 3.415 126.242 122.820 0.011 0.000 2.304 410 A HA 0.793 5.113 4.320 0.000 0.000 0.323 410 A C -0.484 177.168 177.584 0.113 0.000 1.195 410 A CA -0.309 51.781 52.037 0.087 0.000 0.826 410 A CB 1.224 20.270 19.000 0.076 0.000 1.184 410 A HN 0.685 nan 8.150 nan 0.000 0.496 411 S N 1.516 117.304 115.700 0.146 0.000 2.599 411 S HA 0.841 5.311 4.470 0.000 0.000 0.287 411 S C -0.762 173.903 174.600 0.109 0.000 1.105 411 S CA -0.602 57.678 58.200 0.134 0.000 0.899 411 S CB 1.490 64.787 63.200 0.163 0.000 1.100 411 S HN 1.272 nan 8.310 nan 0.000 0.482 412 I N 1.488 122.119 120.570 0.101 0.000 2.649 412 I HA 0.433 4.603 4.170 0.000 0.000 0.289 412 I C -0.477 175.708 176.117 0.112 0.000 1.222 412 I CA -0.748 60.606 61.300 0.091 0.000 1.046 412 I CB 1.211 39.256 38.000 0.075 0.000 1.272 412 I HN 1.233 nan 8.210 nan 0.000 0.425 413 C N 5.438 124.824 119.300 0.143 0.000 2.580 413 C HA 0.678 5.138 4.460 0.000 0.000 0.371 413 C C -0.215 174.851 174.990 0.127 0.000 1.308 413 C CA -0.319 58.820 59.018 0.201 0.000 2.428 413 C CB 0.442 28.414 27.740 0.386 0.000 2.529 413 C HN 0.873 nan 8.230 nan 0.000 0.657 414 N N 0.314 119.064 118.700 0.084 0.000 2.277 414 N HA 0.421 5.161 4.740 0.000 0.000 0.286 414 N C -0.306 175.119 175.510 -0.142 0.000 1.140 414 N CA -0.288 52.741 53.050 -0.036 0.000 0.799 414 N CB 1.683 40.171 38.487 0.000 0.000 1.596 414 N HN 1.095 nan 8.380 nan 0.000 0.473 415 G N -1.002 107.647 108.800 -0.252 0.000 2.368 415 G HA2 0.328 4.288 3.960 0.000 0.000 0.233 415 G HA3 0.328 4.288 3.960 0.000 0.000 0.233 415 G C 1.165 176.033 174.900 -0.054 0.000 1.267 415 G CA 0.591 45.541 45.100 -0.251 0.000 0.873 415 G HN 1.401 nan 8.290 nan 0.000 0.539 416 G N 0.049 108.874 108.800 0.042 0.000 2.232 416 G HA2 0.234 4.194 3.960 0.000 0.000 0.226 416 G HA3 0.234 4.194 3.960 0.000 0.000 0.226 416 G C 1.332 176.313 174.900 0.135 0.000 0.996 416 G CA 0.884 46.083 45.100 0.165 0.000 0.626 416 G HN 2.695 nan 8.290 nan 0.000 0.509 417 G N -0.951 107.941 108.800 0.154 0.000 2.141 417 G HA2 0.386 4.346 3.960 0.000 0.000 0.164 417 G HA3 0.386 4.346 3.960 0.000 0.000 0.164 417 G C 1.002 175.995 174.900 0.155 0.000 1.009 417 G CA 0.821 46.035 45.100 0.190 0.000 0.677 417 G HN 2.006 nan 8.290 nan 0.000 0.508 418 G N -1.011 107.870 108.800 0.136 0.000 2.601 418 G HA2 1.076 5.036 3.960 0.000 0.000 0.317 418 G HA3 1.076 5.036 3.960 0.000 0.000 0.317 418 G C -0.227 174.756 174.900 0.138 0.000 1.246 418 G CA 0.041 45.210 45.100 0.115 0.000 1.012 418 G HN 1.689 nan 8.290 nan 0.000 0.494 419 A N -0.784 122.110 122.820 0.122 0.000 2.612 419 A HA 0.803 5.123 4.320 0.000 0.000 0.293 419 A C -0.525 177.123 177.584 0.106 0.000 1.075 419 A CA -0.484 51.627 52.037 0.122 0.000 0.680 419 A CB 1.353 20.439 19.000 0.143 0.000 1.279 419 A HN 0.996 nan 8.150 nan 0.000 0.411 420 S N -0.547 115.212 115.700 0.098 0.000 2.568 420 S HA 0.905 5.375 4.470 0.000 0.000 0.302 420 S C -0.238 174.428 174.600 0.109 0.000 1.082 420 S CA 0.043 58.300 58.200 0.096 0.000 1.009 420 S CB 1.773 65.013 63.200 0.065 0.000 1.069 420 S HN 1.903 nan 8.310 nan 0.000 0.500 421 A N 2.009 124.905 122.820 0.126 0.000 2.515 421 A HA 0.862 5.182 4.320 0.000 0.000 0.298 421 A C -1.133 176.543 177.584 0.154 0.000 1.059 421 A CA -0.644 51.470 52.037 0.129 0.000 0.698 421 A CB 1.575 20.654 19.000 0.131 0.000 1.289 421 A HN 0.827 nan 8.150 nan 0.000 0.404 422 M N 2.276 121.951 119.600 0.125 0.000 2.324 422 M HA 0.641 5.121 4.480 0.000 0.000 0.288 422 M C -2.281 174.066 176.300 0.078 0.000 1.097 422 M CA -0.808 54.584 55.300 0.154 0.000 0.928 422 M CB 1.706 34.385 32.600 0.131 0.000 1.648 422 M HN 0.754 nan 8.290 nan 0.000 0.460 423 L N 7.214 128.482 121.223 0.075 0.000 2.282 423 L HA 0.775 5.115 4.340 0.000 0.000 0.288 423 L C -1.140 175.774 176.870 0.073 0.000 1.033 423 L CA -0.345 54.508 54.840 0.020 0.000 0.807 423 L CB 1.290 43.328 42.059 -0.034 0.000 1.209 423 L HN 0.747 nan 8.230 nan 0.000 0.423 424 I N 1.348 121.958 120.570 0.067 0.000 3.002 424 I HA 0.653 4.823 4.170 0.000 0.000 0.310 424 I C -1.184 174.971 176.117 0.064 0.000 1.087 424 I CA -0.815 60.523 61.300 0.062 0.000 1.017 424 I CB 2.094 40.103 38.000 0.015 0.000 1.226 424 I HN 0.743 nan 8.210 nan 0.000 0.443 425 Q N 2.881 122.667 119.800 -0.024 0.000 2.304 425 Q HA 0.381 4.721 4.340 0.000 0.000 0.270 425 Q C -1.153 174.742 176.000 -0.175 0.000 1.035 425 Q CA -0.948 54.735 55.803 -0.201 0.000 0.781 425 Q CB 2.127 30.633 28.738 -0.386 0.000 1.261 425 Q HN 0.623 nan 8.270 nan 0.000 0.444 426 K N 2.656 122.941 120.400 -0.192 0.000 2.401 426 K HA 0.167 4.487 4.320 0.000 0.000 0.278 426 K C -0.852 175.661 176.600 -0.144 0.000 1.018 426 K CA 0.014 56.210 56.287 -0.150 0.000 0.981 426 K CB 0.317 32.733 32.500 -0.141 0.000 0.933 426 K HN 0.473 nan 8.250 nan 0.000 0.477 427 L N 0.000 121.156 121.223 -0.111 0.000 2.949 427 L HA 0.000 4.340 4.340 0.000 0.000 0.249 427 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 427 L CB 0.000 42.015 42.059 -0.074 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502