REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ibw_1_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 -0.008 0.000 1.055 35 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 35 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 36 K N 2.184 122.577 120.400 -0.011 0.000 2.218 36 K HA 0.537 4.857 4.320 0.000 0.000 0.276 36 K C -2.097 174.494 176.600 -0.014 0.000 1.022 36 K CA -1.577 54.700 56.287 -0.015 0.000 0.946 36 K CB 0.239 32.727 32.500 -0.020 0.000 1.000 36 K HN 0.555 nan 8.250 nan 0.000 0.468 37 P HA 0.024 nan 4.420 nan 0.000 0.270 37 P C -0.781 176.509 177.300 -0.018 0.000 1.223 37 P CA -0.248 62.843 63.100 -0.014 0.000 0.785 37 P CB 0.478 32.169 31.700 -0.015 0.000 0.923 38 T N 2.430 116.974 114.554 -0.016 0.000 2.743 38 T HA 0.483 4.833 4.350 0.000 0.000 0.292 38 T C 0.263 174.952 174.700 -0.020 0.000 0.972 38 T CA -0.345 61.745 62.100 -0.016 0.000 0.967 38 T CB 0.119 68.980 68.868 -0.012 0.000 0.926 38 T HN 0.194 nan 8.240 nan 0.000 0.459 39 L N 2.439 123.649 121.223 -0.022 0.000 2.322 39 L HA 0.567 4.907 4.340 0.000 0.000 0.269 39 L C 0.529 177.387 176.870 -0.020 0.000 1.012 39 L CA -1.368 53.457 54.840 -0.026 0.000 0.815 39 L CB 1.419 43.462 42.059 -0.027 0.000 1.295 39 L HN 0.343 nan 8.230 nan 0.000 0.438 40 K N 1.149 121.537 120.400 -0.020 0.000 2.237 40 K HA 0.139 4.459 4.320 0.000 0.000 0.270 40 K C -0.304 176.293 176.600 -0.005 0.000 1.015 40 K CA -0.353 55.926 56.287 -0.013 0.000 0.949 40 K CB 0.994 33.486 32.500 -0.014 0.000 0.976 40 K HN 0.515 nan 8.250 nan 0.000 0.472 41 E N 2.112 122.310 120.200 -0.003 0.000 2.289 41 E HA 0.119 4.469 4.350 0.000 0.000 0.278 41 E C -1.129 175.476 176.600 0.007 0.000 1.032 41 E CA -0.509 55.892 56.400 0.002 0.000 0.854 41 E CB 0.954 30.652 29.700 -0.004 0.000 1.046 41 E HN 0.155 nan 8.360 nan 0.000 0.409 42 V N 5.514 125.440 119.914 0.021 0.000 2.459 42 V HA 0.327 4.447 4.120 0.000 0.000 0.295 42 V C -0.067 176.037 176.094 0.017 0.000 1.029 42 V CA -0.675 61.641 62.300 0.026 0.000 0.874 42 V CB 1.361 33.219 31.823 0.058 0.000 0.985 42 V HN 0.575 nan 8.190 nan 0.000 0.438 43 V N 3.047 122.962 119.914 0.002 0.000 2.769 43 V HA 0.678 4.798 4.120 0.000 0.000 0.312 43 V C -0.464 175.620 176.094 -0.017 0.000 1.061 43 V CA -0.934 61.360 62.300 -0.011 0.000 0.931 43 V CB 1.979 33.790 31.823 -0.020 0.000 1.010 43 V HN 0.648 nan 8.190 nan 0.000 0.433 44 I N 3.288 123.841 120.570 -0.029 0.000 2.352 44 I HA 0.292 4.462 4.170 0.000 0.000 0.290 44 I C 0.823 176.909 176.117 -0.051 0.000 1.036 44 I CA -0.159 61.117 61.300 -0.041 0.000 1.336 44 I CB 1.699 39.665 38.000 -0.056 0.000 1.407 44 I HN 0.512 nan 8.210 nan 0.000 0.497 45 V N 3.951 123.841 119.914 -0.041 0.000 3.263 45 V HA 0.082 4.202 4.120 0.000 0.000 0.248 45 V C 0.587 176.660 176.094 -0.035 0.000 1.145 45 V CA 0.717 62.996 62.300 -0.036 0.000 1.107 45 V CB 0.251 32.060 31.823 -0.022 0.000 0.797 45 V HN 0.884 nan 8.190 nan 0.000 0.467 46 S N -0.684 114.998 115.700 -0.030 0.000 2.565 46 S HA 0.840 5.310 4.470 0.000 0.000 0.269 46 S C -1.018 173.584 174.600 0.002 0.000 1.153 46 S CA -0.063 58.133 58.200 -0.007 0.000 0.835 46 S CB 2.340 65.557 63.200 0.028 0.000 1.122 46 S HN 0.810 nan 8.310 nan 0.000 0.462 47 A N 1.426 124.285 122.820 0.065 0.000 2.497 47 A HA 0.762 5.082 4.320 0.000 0.000 0.280 47 A C -0.566 177.165 177.584 0.245 0.000 1.065 47 A CA -0.586 51.522 52.037 0.117 0.000 0.781 47 A CB 1.175 20.204 19.000 0.049 0.000 1.289 47 A HN 0.932 nan 8.150 nan 0.000 0.415 48 T N 2.007 116.648 114.554 0.146 0.000 2.900 48 T HA 0.823 5.173 4.350 0.000 0.000 0.295 48 T C -0.257 174.499 174.700 0.095 0.000 1.044 48 T CA -0.718 61.454 62.100 0.120 0.000 0.995 48 T CB 1.737 70.657 68.868 0.088 0.000 1.072 48 T HN 0.980 nan 8.240 nan 0.000 0.473 49 R N -0.559 119.992 120.500 0.085 0.000 2.774 49 R HA 0.749 5.089 4.340 0.000 0.000 0.272 49 R C -0.379 175.962 176.300 0.068 0.000 1.000 49 R CA -0.992 55.151 56.100 0.072 0.000 0.906 49 R CB 0.790 31.134 30.300 0.072 0.000 1.227 49 R HN 0.679 nan 8.270 nan 0.000 0.468 50 T N -0.749 113.840 114.554 0.058 0.000 2.813 50 T HA 0.361 4.711 4.350 0.000 0.000 0.297 50 T C -2.135 172.605 174.700 0.067 0.000 1.036 50 T CA -1.382 60.752 62.100 0.057 0.000 1.044 50 T CB 0.676 69.568 68.868 0.041 0.000 0.993 50 T HN 0.402 nan 8.240 nan 0.000 0.535 51 P HA 0.315 nan 4.420 nan 0.000 0.272 51 P C -0.508 176.817 177.300 0.041 0.000 1.230 51 P CA -0.445 62.697 63.100 0.070 0.000 0.788 51 P CB 0.254 31.968 31.700 0.023 0.000 0.949 52 I N 0.822 121.416 120.570 0.039 0.000 2.342 52 I HA 0.357 4.527 4.170 0.000 0.000 0.291 52 I C 1.147 177.275 176.117 0.018 0.000 1.010 52 I CA -0.087 61.234 61.300 0.034 0.000 1.308 52 I CB 0.884 38.912 38.000 0.046 0.000 1.400 52 I HN 0.312 nan 8.210 nan 0.000 0.488 53 G N 3.968 112.780 108.800 0.021 0.000 2.425 53 G HA2 0.428 4.388 3.960 0.000 0.000 0.302 53 G HA3 0.428 4.388 3.960 0.000 0.000 0.302 53 G C -0.367 174.558 174.900 0.042 0.000 1.159 53 G CA -0.318 44.790 45.100 0.013 0.000 0.865 53 G HN 0.563 nan 8.290 nan 0.000 0.515 54 S N -0.139 115.584 115.700 0.039 0.000 2.603 54 S HA 0.272 4.742 4.470 0.000 0.000 0.268 54 S C -0.133 174.545 174.600 0.130 0.000 1.317 54 S CA -0.412 57.839 58.200 0.085 0.000 1.012 54 S CB 0.808 64.044 63.200 0.060 0.000 0.926 54 S HN 0.440 nan 8.310 nan 0.000 0.539 55 F N 2.800 122.752 119.950 0.004 0.000 2.590 55 F HA 0.108 4.635 4.527 -0.000 0.000 0.389 55 F C 0.945 176.746 175.800 0.002 0.000 1.049 55 F CA -0.195 57.807 58.000 0.004 0.000 1.199 55 F CB -0.878 38.130 39.000 0.013 0.000 1.058 55 F HN 0.510 nan 8.300 nan 0.000 0.556 56 L N 4.436 125.412 121.223 -0.412 0.000 4.040 56 L HA -0.285 4.055 4.340 0.000 0.000 0.410 56 L C 0.877 177.656 176.870 -0.151 0.000 1.187 56 L CA 0.454 55.082 54.840 -0.354 0.000 0.956 56 L CB -2.355 39.436 42.059 -0.447 0.000 2.022 56 L HN 0.814 nan 8.230 nan 0.000 0.897 57 G N -0.328 108.421 108.800 -0.085 0.000 3.019 57 G HA2 0.420 4.380 3.960 0.000 0.000 0.152 57 G HA3 0.420 4.380 3.960 0.000 0.000 0.152 57 G C 1.000 175.872 174.900 -0.046 0.000 1.320 57 G CA 0.420 45.491 45.100 -0.047 0.000 1.013 57 G HN 0.274 nan 8.290 nan 0.000 0.593 58 S N -0.672 115.005 115.700 -0.038 0.000 2.419 58 S HA -0.009 4.461 4.470 0.000 0.000 0.233 58 S C 1.778 176.359 174.600 -0.032 0.000 1.016 58 S CA 1.079 59.255 58.200 -0.040 0.000 0.974 58 S CB -0.236 62.935 63.200 -0.047 0.000 0.786 58 S HN 0.255 nan 8.310 nan 0.000 0.492 59 L N 1.892 123.100 121.223 -0.025 0.000 2.857 59 L HA 0.271 4.611 4.340 0.000 0.000 0.249 59 L C 2.075 178.931 176.870 -0.022 0.000 1.172 59 L CA 0.377 55.206 54.840 -0.018 0.000 0.980 59 L CB 0.006 42.061 42.059 -0.006 0.000 1.299 59 L HN 0.429 nan 8.230 nan 0.000 0.535 60 S N -0.255 115.422 115.700 -0.039 0.000 2.442 60 S HA -0.090 4.380 4.470 0.000 0.000 0.236 60 S C 1.655 176.226 174.600 -0.049 0.000 1.007 60 S CA 0.715 58.880 58.200 -0.058 0.000 0.965 60 S CB -0.270 62.868 63.200 -0.102 0.000 0.773 60 S HN 0.470 nan 8.310 nan 0.000 0.504 61 L N 0.278 121.479 121.223 -0.037 0.000 2.478 61 L HA 0.301 4.641 4.340 0.000 0.000 0.223 61 L C 0.182 177.041 176.870 -0.019 0.000 1.140 61 L CA 0.280 55.103 54.840 -0.029 0.000 0.842 61 L CB -0.283 41.761 42.059 -0.026 0.000 0.953 61 L HN 0.278 nan 8.230 nan 0.000 0.452 62 L N 1.397 122.610 121.223 -0.016 0.000 2.296 62 L HA 0.393 4.733 4.340 0.000 0.000 0.286 62 L C -2.090 174.777 176.870 -0.005 0.000 1.023 62 L CA -2.030 52.805 54.840 -0.008 0.000 0.812 62 L CB 1.152 43.208 42.059 -0.004 0.000 1.223 62 L HN -0.214 nan 8.230 nan 0.000 0.421 63 P HA 0.036 nan 4.420 nan 0.000 0.272 63 P C 0.376 177.677 177.300 0.003 0.000 1.230 63 P CA -0.277 62.823 63.100 -0.001 0.000 0.788 63 P CB 1.085 32.785 31.700 -0.000 0.000 0.949 64 A N 2.402 125.224 122.820 0.003 0.000 1.917 64 A HA -0.224 4.097 4.320 0.000 0.000 0.219 64 A C 2.071 179.660 177.584 0.008 0.000 1.182 64 A CA 2.869 54.909 52.037 0.006 0.000 0.633 64 A CB -2.163 16.838 19.000 0.003 0.000 0.819 64 A HN 0.697 nan 8.150 nan 0.000 0.448 65 T N -2.293 112.265 114.554 0.007 0.000 2.881 65 T HA -0.137 4.213 4.350 0.000 0.000 0.270 65 T C 1.765 176.471 174.700 0.011 0.000 1.068 65 T CA 1.739 63.844 62.100 0.009 0.000 1.131 65 T CB -0.151 68.722 68.868 0.008 0.000 0.871 65 T HN 0.418 nan 8.240 nan 0.000 0.479 66 K N 1.277 121.683 120.400 0.009 0.000 2.076 66 K HA 0.251 4.571 4.320 0.000 0.000 0.204 66 K C 2.155 178.762 176.600 0.012 0.000 1.051 66 K CA 0.797 57.089 56.287 0.009 0.000 0.949 66 K CB -0.725 31.778 32.500 0.006 0.000 0.726 66 K HN 0.430 nan 8.250 nan 0.000 0.443 67 L N -0.170 121.061 121.223 0.013 0.000 2.046 67 L HA -0.077 4.263 4.340 0.000 0.000 0.208 67 L C 2.433 179.316 176.870 0.021 0.000 1.077 67 L CA 1.461 56.311 54.840 0.017 0.000 0.747 67 L CB -1.051 41.018 42.059 0.017 0.000 0.896 67 L HN 0.427 nan 8.230 nan 0.000 0.432 68 G N -0.496 108.315 108.800 0.019 0.000 2.491 68 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 68 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 68 G C 1.730 176.643 174.900 0.021 0.000 1.180 68 G CA 1.103 46.216 45.100 0.022 0.000 0.774 68 G HN 0.366 nan 8.290 nan 0.000 0.562 69 S N 0.541 116.252 115.700 0.018 0.000 2.370 69 S HA -0.101 4.369 4.470 0.000 0.000 0.226 69 S C 2.288 176.900 174.600 0.019 0.000 1.033 69 S CA 1.188 59.398 58.200 0.017 0.000 1.011 69 S CB -0.262 62.947 63.200 0.014 0.000 0.852 69 S HN 0.403 nan 8.310 nan 0.000 0.457 70 I N 1.542 122.125 120.570 0.020 0.000 2.179 70 I HA -0.233 3.937 4.170 0.000 0.000 0.242 70 I C 2.711 178.845 176.117 0.029 0.000 1.088 70 I CA 1.212 62.526 61.300 0.023 0.000 1.357 70 I CB -0.517 37.497 38.000 0.023 0.000 1.051 70 I HN 0.279 nan 8.210 nan 0.000 0.409 71 A N 0.907 123.745 122.820 0.032 0.000 1.902 71 A HA -0.153 4.167 4.320 0.000 0.000 0.217 71 A C 2.309 179.914 177.584 0.035 0.000 1.181 71 A CA 1.428 53.488 52.037 0.038 0.000 0.623 71 A CB -0.780 18.244 19.000 0.040 0.000 0.818 71 A HN 0.374 nan 8.150 nan 0.000 0.443 72 I N -0.766 119.821 120.570 0.028 0.000 2.179 72 I HA -0.292 3.878 4.170 0.000 0.000 0.242 72 I C 2.843 178.972 176.117 0.021 0.000 1.088 72 I CA 1.800 63.114 61.300 0.023 0.000 1.357 72 I CB -0.353 37.659 38.000 0.019 0.000 1.051 72 I HN 0.526 nan 8.210 nan 0.000 0.409 73 Q N 0.933 120.746 119.800 0.021 0.000 2.084 73 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 73 Q C 2.232 178.246 176.000 0.024 0.000 0.978 73 Q CA 1.851 57.666 55.803 0.020 0.000 0.844 73 Q CB -0.269 28.480 28.738 0.018 0.000 0.898 73 Q HN 0.557 nan 8.270 nan 0.000 0.426 74 G N 0.552 109.370 108.800 0.030 0.000 2.491 74 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 74 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 74 G C 1.468 176.392 174.900 0.040 0.000 1.180 74 G CA 1.165 46.287 45.100 0.036 0.000 0.774 74 G HN 0.514 nan 8.290 nan 0.000 0.562 75 A N 0.776 123.621 122.820 0.041 0.000 1.908 75 A HA -0.007 4.313 4.320 0.000 0.000 0.218 75 A C 2.370 179.971 177.584 0.028 0.000 1.181 75 A CA 1.600 53.661 52.037 0.041 0.000 0.627 75 A CB -0.304 18.718 19.000 0.037 0.000 0.818 75 A HN 0.288 nan 8.150 nan 0.000 0.445 76 I N 0.075 120.658 120.570 0.021 0.000 2.179 76 I HA -0.228 3.942 4.170 0.000 0.000 0.242 76 I C 2.344 178.471 176.117 0.016 0.000 1.088 76 I CA 1.675 62.983 61.300 0.014 0.000 1.357 76 I CB -1.795 36.211 38.000 0.010 0.000 1.051 76 I HN 0.457 nan 8.210 nan 0.000 0.409 77 E N 0.717 120.929 120.200 0.020 0.000 2.049 77 E HA -0.279 4.071 4.350 0.000 0.000 0.198 77 E C 2.183 178.797 176.600 0.023 0.000 1.007 77 E CA 1.671 58.083 56.400 0.020 0.000 0.809 77 E CB -0.095 29.618 29.700 0.022 0.000 0.749 77 E HN 0.255 nan 8.360 nan 0.000 0.450 78 K N 0.182 120.601 120.400 0.031 0.000 2.147 78 K HA -0.078 4.242 4.320 0.000 0.000 0.205 78 K C 1.761 178.380 176.600 0.031 0.000 1.049 78 K CA 1.068 57.378 56.287 0.038 0.000 0.936 78 K CB -0.094 32.442 32.500 0.059 0.000 0.722 78 K HN 0.131 nan 8.250 nan 0.000 0.446 79 A N -0.383 122.451 122.820 0.023 0.000 2.014 79 A HA 0.115 4.435 4.320 0.000 0.000 0.218 79 A C 1.465 179.054 177.584 0.008 0.000 1.163 79 A CA 1.157 53.201 52.037 0.012 0.000 0.652 79 A CB -0.648 18.356 19.000 0.006 0.000 0.808 79 A HN 0.411 nan 8.150 nan 0.000 0.449 80 G N -0.565 108.241 108.800 0.010 0.000 2.198 80 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 80 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 80 G C 0.116 175.018 174.900 0.004 0.000 1.042 80 G CA 0.456 45.560 45.100 0.007 0.000 0.791 80 G HN 1.446 nan 8.290 nan 0.000 0.502 81 I N -2.808 117.764 120.570 0.003 0.000 2.750 81 I HA 0.839 5.009 4.170 0.000 0.000 0.308 81 I C -2.213 173.905 176.117 0.001 0.000 1.016 81 I CA -3.320 57.980 61.300 0.000 0.000 1.098 81 I CB 1.587 39.586 38.000 -0.003 0.000 1.279 81 I HN -0.128 nan 8.210 nan 0.000 0.454 82 P HA 0.198 nan 4.420 nan 0.000 0.268 82 P C -0.119 177.180 177.300 -0.000 0.000 1.205 82 P CA -0.337 62.763 63.100 0.001 0.000 0.771 82 P CB 0.679 32.379 31.700 -0.000 0.000 0.858 83 K N 1.905 122.306 120.400 0.001 0.000 2.113 83 K HA -0.198 4.122 4.320 0.000 0.000 0.208 83 K C 1.607 178.205 176.600 -0.003 0.000 1.047 83 K CA 1.441 57.728 56.287 -0.000 0.000 0.928 83 K CB -0.053 32.448 32.500 0.002 0.000 0.716 83 K HN 0.601 nan 8.250 nan 0.000 0.446 84 E N 0.958 121.157 120.200 -0.002 0.000 2.333 84 E HA -0.199 4.151 4.350 0.000 0.000 0.198 84 E C 1.280 177.876 176.600 -0.005 0.000 1.007 84 E CA 0.919 57.317 56.400 -0.003 0.000 0.845 84 E CB -0.091 29.608 29.700 -0.002 0.000 0.766 84 E HN 0.327 nan 8.360 nan 0.000 0.507 85 E N 1.041 121.238 120.200 -0.006 0.000 2.208 85 E HA 0.012 4.362 4.350 0.000 0.000 0.193 85 E C 0.489 177.081 176.600 -0.014 0.000 0.988 85 E CA 0.174 56.569 56.400 -0.009 0.000 0.828 85 E CB 0.191 29.887 29.700 -0.008 0.000 0.763 85 E HN 0.081 nan 8.360 nan 0.000 0.478 86 V N 3.480 123.385 119.914 -0.016 0.000 2.450 86 V HA -0.049 4.071 4.120 0.000 0.000 0.281 86 V C 1.395 177.473 176.094 -0.028 0.000 1.019 86 V CA 0.341 62.626 62.300 -0.025 0.000 1.062 86 V CB 0.789 32.598 31.823 -0.023 0.000 0.979 86 V HN 0.018 nan 8.190 nan 0.000 0.477 87 K N 3.287 123.664 120.400 -0.038 0.000 2.211 87 K HA 0.192 4.512 4.320 0.000 0.000 0.201 87 K C 0.648 177.220 176.600 -0.047 0.000 1.052 87 K CA 0.591 56.856 56.287 -0.035 0.000 0.973 87 K CB 0.528 33.009 32.500 -0.032 0.000 0.766 87 K HN 0.826 nan 8.250 nan 0.000 0.466 88 E N -1.343 118.808 120.200 -0.081 0.000 2.401 88 E HA 0.533 4.883 4.350 0.000 0.000 0.280 88 E C -2.006 174.498 176.600 -0.159 0.000 1.039 88 E CA -0.593 55.742 56.400 -0.109 0.000 0.814 88 E CB 1.970 31.582 29.700 -0.146 0.000 1.275 88 E HN 0.008 nan 8.360 nan 0.000 0.448 89 A N 2.178 124.926 122.820 -0.120 0.000 2.422 89 A HA 0.705 5.026 4.320 0.000 0.000 0.302 89 A C -2.029 175.605 177.584 0.083 0.000 1.041 89 A CA -0.502 51.491 52.037 -0.073 0.000 0.708 89 A CB 0.958 19.957 19.000 -0.002 0.000 1.257 89 A HN 0.422 nan 8.150 nan 0.000 0.414 90 Y N 1.755 122.052 120.300 -0.004 0.000 2.361 90 Y HA 0.654 5.204 4.550 0.000 0.000 0.337 90 Y C -0.171 175.723 175.900 -0.009 0.000 0.965 90 Y CA -1.828 56.267 58.100 -0.008 0.000 1.091 90 Y CB 1.952 40.404 38.460 -0.015 0.000 1.182 90 Y HN 0.528 nan 8.280 nan 0.000 0.450 91 M N 2.384 122.070 119.600 0.144 0.000 2.326 91 M HA 0.458 4.938 4.480 0.000 0.000 0.306 91 M C 0.431 176.753 176.300 0.036 0.000 1.054 91 M CA -0.780 54.564 55.300 0.074 0.000 0.922 91 M CB 1.954 34.585 32.600 0.053 0.000 1.632 91 M HN 0.783 nan 8.290 nan 0.000 0.436 92 G N 2.082 110.896 108.800 0.024 0.000 2.483 92 G HA2 0.356 4.316 3.960 0.000 0.000 0.248 92 G HA3 0.356 4.316 3.960 0.000 0.000 0.248 92 G C -0.344 174.555 174.900 -0.002 0.000 1.248 92 G CA -0.280 44.821 45.100 0.002 0.000 0.838 92 G HN 0.878 nan 8.290 nan 0.000 0.566 93 N N 1.476 120.167 118.700 -0.016 0.000 3.127 93 N HA 0.036 4.776 4.740 0.000 0.000 0.239 93 N C 0.269 175.760 175.510 -0.033 0.000 1.200 93 N CA -0.673 52.365 53.050 -0.021 0.000 0.924 93 N CB 1.363 39.844 38.487 -0.011 0.000 1.583 93 N HN 0.145 nan 8.380 nan 0.000 0.645 94 V N 2.992 122.879 119.914 -0.046 0.000 2.500 94 V HA 0.103 4.223 4.120 0.000 0.000 0.243 94 V C 0.821 176.882 176.094 -0.055 0.000 1.039 94 V CA 0.932 63.199 62.300 -0.057 0.000 1.053 94 V CB -0.050 31.726 31.823 -0.079 0.000 0.695 94 V HN 0.583 nan 8.190 nan 0.000 0.463 95 L N 0.776 121.968 121.223 -0.052 0.000 2.426 95 L HA 0.355 4.695 4.340 0.000 0.000 0.255 95 L C 0.814 177.663 176.870 -0.034 0.000 1.080 95 L CA 0.099 54.909 54.840 -0.049 0.000 0.960 95 L CB 0.900 42.925 42.059 -0.057 0.000 1.326 95 L HN 0.193 nan 8.230 nan 0.000 0.441 96 Q N 1.193 120.975 119.800 -0.030 0.000 2.392 96 Q HA 0.123 4.463 4.340 0.000 0.000 0.203 96 Q C 1.282 177.272 176.000 -0.016 0.000 0.917 96 Q CA -0.092 55.699 55.803 -0.020 0.000 0.939 96 Q CB 0.617 29.343 28.738 -0.019 0.000 1.063 96 Q HN 0.729 nan 8.270 nan 0.000 0.516 97 G N -0.010 108.778 108.800 -0.019 0.000 2.299 97 G HA2 0.301 4.261 3.960 0.000 0.000 0.256 97 G HA3 0.301 4.261 3.960 0.000 0.000 0.256 97 G C 0.846 175.741 174.900 -0.008 0.000 1.259 97 G CA 0.304 45.396 45.100 -0.014 0.000 0.943 97 G HN 0.336 nan 8.290 nan 0.000 0.479 98 G N 1.928 110.726 108.800 -0.002 0.000 2.176 98 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 98 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 98 G C 0.867 175.768 174.900 0.001 0.000 0.979 98 G CA 0.594 45.695 45.100 0.002 0.000 0.641 98 G HN 0.687 nan 8.290 nan 0.000 0.530 99 E N 0.422 120.621 120.200 -0.002 0.000 2.427 99 E HA 0.384 4.734 4.350 0.000 0.000 0.196 99 E C 1.524 178.125 176.600 0.001 0.000 1.028 99 E CA 0.411 56.810 56.400 -0.001 0.000 0.864 99 E CB 0.128 29.827 29.700 -0.003 0.000 0.813 99 E HN 1.605 nan 8.360 nan 0.000 0.514 100 G N 1.755 110.555 108.800 0.001 0.000 2.712 100 G HA2 -0.280 3.680 3.960 0.000 0.000 0.683 100 G HA3 -0.280 3.680 3.960 0.000 0.000 0.683 100 G C -0.668 174.233 174.900 0.002 0.000 1.320 100 G CA -0.657 44.444 45.100 0.002 0.000 0.847 100 G HN 0.186 nan 8.290 nan 0.000 0.553 101 Q N 0.131 119.933 119.800 0.003 0.000 2.330 101 Q HA 0.453 4.793 4.340 0.000 0.000 0.279 101 Q C 1.104 177.107 176.000 0.005 0.000 1.024 101 Q CA 0.864 56.669 55.803 0.003 0.000 0.900 101 Q CB 0.263 29.003 28.738 0.004 0.000 1.221 101 Q HN 2.474 nan 8.270 nan 0.000 0.396 102 A N 4.696 127.519 122.820 0.005 0.000 2.136 102 A HA -0.140 4.180 4.320 0.000 0.000 0.274 102 A C -1.948 175.642 177.584 0.010 0.000 1.388 102 A CA 0.165 52.207 52.037 0.008 0.000 0.741 102 A CB -1.225 17.782 19.000 0.011 0.000 1.173 102 A HN 0.804 nan 8.150 nan 0.000 0.329 103 P HA -0.189 nan 4.420 nan 0.000 0.216 103 P C 1.814 179.124 177.300 0.015 0.000 1.157 103 P CA 2.158 65.263 63.100 0.009 0.000 0.880 103 P CB -0.059 31.643 31.700 0.004 0.000 0.791 104 T N -0.824 113.743 114.554 0.022 0.000 2.746 104 T HA -0.183 4.167 4.350 0.000 0.000 0.267 104 T C 1.899 176.617 174.700 0.031 0.000 1.039 104 T CA 1.564 63.684 62.100 0.033 0.000 1.142 104 T CB -0.505 68.395 68.868 0.053 0.000 0.866 104 T HN 0.033 nan 8.240 nan 0.000 0.444 105 R N 1.332 121.848 120.500 0.027 0.000 2.081 105 R HA -0.061 4.279 4.340 0.000 0.000 0.235 105 R C 2.444 178.754 176.300 0.017 0.000 1.131 105 R CA 1.600 57.714 56.100 0.023 0.000 0.960 105 R CB -0.468 29.844 30.300 0.020 0.000 0.856 105 R HN 0.490 nan 8.270 nan 0.000 0.436 106 Q N -0.662 119.147 119.800 0.015 0.000 2.061 106 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 106 Q C 2.132 178.139 176.000 0.013 0.000 0.984 106 Q CA 1.873 57.683 55.803 0.012 0.000 0.846 106 Q CB -0.284 28.460 28.738 0.010 0.000 0.902 106 Q HN 0.487 nan 8.270 nan 0.000 0.421 107 A N 0.269 123.098 122.820 0.016 0.000 1.902 107 A HA -0.126 4.194 4.320 0.000 0.000 0.217 107 A C 2.334 179.928 177.584 0.016 0.000 1.181 107 A CA 1.310 53.357 52.037 0.016 0.000 0.623 107 A CB -0.608 18.404 19.000 0.020 0.000 0.818 107 A HN 0.209 nan 8.150 nan 0.000 0.443 108 V N 0.100 120.025 119.914 0.017 0.000 2.283 108 V HA -0.207 3.913 4.120 0.000 0.000 0.243 108 V C 2.544 178.645 176.094 0.012 0.000 1.039 108 V CA 1.846 64.155 62.300 0.015 0.000 1.016 108 V CB -0.680 31.153 31.823 0.016 0.000 0.650 108 V HN 0.566 nan 8.190 nan 0.000 0.449 109 L N 0.389 121.618 121.223 0.011 0.000 2.141 109 L HA -0.062 4.278 4.340 0.000 0.000 0.209 109 L C 2.541 179.416 176.870 0.009 0.000 1.094 109 L CA 1.563 56.408 54.840 0.009 0.000 0.763 109 L CB -1.052 41.012 42.059 0.009 0.000 0.908 109 L HN 0.490 nan 8.230 nan 0.000 0.437 110 G N -0.479 108.327 108.800 0.010 0.000 2.484 110 G HA2 -0.108 3.852 3.960 0.000 0.000 0.218 110 G HA3 -0.108 3.852 3.960 0.000 0.000 0.218 110 G C 1.535 176.441 174.900 0.010 0.000 1.130 110 G CA 0.635 45.741 45.100 0.009 0.000 0.784 110 G HN 0.449 nan 8.290 nan 0.000 0.543 111 A N -0.333 122.494 122.820 0.011 0.000 2.251 111 A HA 0.485 4.805 4.320 0.000 0.000 0.209 111 A C 1.925 179.514 177.584 0.009 0.000 1.187 111 A CA 1.170 53.214 52.037 0.011 0.000 0.823 111 A CB -0.374 18.634 19.000 0.012 0.000 0.846 111 A HN 1.488 nan 8.150 nan 0.000 0.486 112 G N -1.407 107.397 108.800 0.008 0.000 2.136 112 G HA2 -0.181 3.779 3.960 0.000 0.000 0.242 112 G HA3 -0.181 3.779 3.960 0.000 0.000 0.242 112 G C -0.073 174.831 174.900 0.006 0.000 0.989 112 G CA 0.271 45.375 45.100 0.007 0.000 0.682 112 G HN 0.342 nan 8.290 nan 0.000 0.522 113 L N 0.876 122.103 121.223 0.005 0.000 2.453 113 L HA 0.536 4.876 4.340 0.000 0.000 0.261 113 L C -1.367 175.505 176.870 0.003 0.000 1.179 113 L CA -1.650 53.192 54.840 0.003 0.000 0.813 113 L CB 0.112 42.172 42.059 0.002 0.000 1.110 113 L HN -0.071 nan 8.230 nan 0.000 0.466 114 P HA 0.050 nan 4.420 nan 0.000 0.267 114 P C 0.825 178.127 177.300 0.003 0.000 1.200 114 P CA -0.018 63.083 63.100 0.002 0.000 0.772 114 P CB 0.286 31.986 31.700 0.000 0.000 0.855 115 I N -0.227 120.346 120.570 0.004 0.000 2.916 115 I HA -0.158 4.012 4.170 0.000 0.000 0.267 115 I C 1.390 177.510 176.117 0.005 0.000 1.263 115 I CA 1.361 62.664 61.300 0.005 0.000 1.471 115 I CB -0.939 37.063 38.000 0.005 0.000 1.089 115 I HN 0.175 nan 8.210 nan 0.000 0.468 116 S N -0.453 115.249 115.700 0.003 0.000 2.603 116 S HA 0.063 4.533 4.470 0.000 0.000 0.220 116 S C 0.897 175.498 174.600 0.003 0.000 0.967 116 S CA -0.092 58.109 58.200 0.003 0.000 0.920 116 S CB -1.031 62.170 63.200 0.001 0.000 0.773 116 S HN 0.449 nan 8.310 nan 0.000 0.529 117 T N 5.171 119.727 114.554 0.003 0.000 2.738 117 T HA 0.378 4.728 4.350 0.000 0.000 0.294 117 T C -2.612 172.094 174.700 0.010 0.000 0.914 117 T CA -1.072 61.029 62.100 0.001 0.000 1.052 117 T CB 0.708 69.576 68.868 -0.001 0.000 0.897 117 T HN 0.221 nan 8.240 nan 0.000 0.522 118 P HA 0.359 nan 4.420 nan 0.000 0.271 118 P C -0.797 176.535 177.300 0.053 0.000 1.218 118 P CA -0.496 62.624 63.100 0.034 0.000 0.780 118 P CB 0.452 32.175 31.700 0.039 0.000 0.901 119 C N 1.506 120.852 119.300 0.076 0.000 2.698 119 C HA 0.688 5.148 4.460 0.000 0.000 0.309 119 C C -0.379 174.686 174.990 0.124 0.000 1.186 119 C CA -0.168 58.913 59.018 0.104 0.000 1.474 119 C CB 1.770 29.549 27.740 0.064 0.000 2.020 119 C HN 0.497 nan 8.230 nan 0.000 0.474 120 T N 1.812 116.472 114.554 0.178 0.000 2.916 120 T HA 0.511 4.861 4.350 0.000 0.000 0.298 120 T C -0.544 174.174 174.700 0.030 0.000 1.031 120 T CA -0.286 61.855 62.100 0.068 0.000 0.993 120 T CB 1.742 70.586 68.868 -0.041 0.000 1.045 120 T HN 0.646 nan 8.240 nan 0.000 0.454 121 T N 4.058 118.604 114.554 -0.013 0.000 2.767 121 T HA 0.541 4.892 4.350 0.000 0.000 0.284 121 T C -0.119 174.546 174.700 -0.058 0.000 0.973 121 T CA -0.687 61.401 62.100 -0.019 0.000 0.996 121 T CB 0.377 69.241 68.868 -0.007 0.000 0.927 121 T HN 0.324 nan 8.240 nan 0.000 0.456 122 I N 3.783 124.318 120.570 -0.059 0.000 2.404 122 I HA 0.425 4.595 4.170 0.000 0.000 0.293 122 I C 0.071 176.157 176.117 -0.052 0.000 0.992 122 I CA -0.895 60.357 61.300 -0.080 0.000 1.149 122 I CB 1.506 39.449 38.000 -0.094 0.000 1.315 122 I HN 0.551 nan 8.210 nan 0.000 0.446 123 N N 5.560 124.229 118.700 -0.052 0.000 2.576 123 N HA 0.202 4.942 4.740 0.000 0.000 0.269 123 N C -0.561 174.928 175.510 -0.036 0.000 1.058 123 N CA -0.279 52.746 53.050 -0.041 0.000 0.860 123 N CB 1.095 39.558 38.487 -0.040 0.000 1.249 123 N HN 0.589 nan 8.380 nan 0.000 0.525 124 K N 4.005 124.387 120.400 -0.031 0.000 3.045 124 K HA 0.247 4.567 4.320 0.000 0.000 0.211 124 K C -0.400 176.187 176.600 -0.023 0.000 1.141 124 K CA -0.437 55.837 56.287 -0.020 0.000 1.036 124 K CB -0.092 32.400 32.500 -0.012 0.000 0.851 124 K HN 0.342 nan 8.250 nan 0.000 0.462 128 S N 0.451 116.153 115.700 0.004 0.000 2.370 128 S HA -0.104 4.366 4.470 0.000 0.000 0.226 128 S C 2.011 176.611 174.600 -0.000 0.000 1.033 128 S CA 1.981 60.176 58.200 -0.008 0.000 1.011 128 S CB -0.414 62.775 63.200 -0.018 0.000 0.852 128 S HN 1.017 nan 8.310 nan 0.000 0.457 129 G N 0.949 109.758 108.800 0.015 0.000 2.408 129 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 129 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 129 G C 1.365 176.273 174.900 0.015 0.000 1.150 129 G CA 0.758 45.871 45.100 0.022 0.000 0.776 129 G HN 0.436 nan 8.290 nan 0.000 0.542 130 M N -0.301 119.307 119.600 0.012 0.000 2.156 130 M HA 0.107 4.587 4.480 0.000 0.000 0.264 130 M C 2.496 178.767 176.300 -0.048 0.000 1.067 130 M CA 1.546 56.841 55.300 -0.007 0.000 1.131 130 M CB 0.033 32.641 32.600 0.014 0.000 1.368 130 M HN 0.152 nan 8.290 nan 0.000 0.416 131 K N 0.855 121.233 120.400 -0.036 0.000 2.103 131 K HA -0.062 4.258 4.320 0.000 0.000 0.207 131 K C 1.688 178.248 176.600 -0.067 0.000 1.048 131 K CA 1.817 58.067 56.287 -0.062 0.000 0.930 131 K CB -0.629 31.848 32.500 -0.039 0.000 0.716 131 K HN 0.422 nan 8.250 nan 0.000 0.444 132 A N 0.642 123.447 122.820 -0.025 0.000 1.883 132 A HA -0.155 4.165 4.320 0.000 0.000 0.217 132 A C 2.246 179.870 177.584 0.067 0.000 1.186 132 A CA 1.915 53.977 52.037 0.041 0.000 0.624 132 A CB -0.708 18.333 19.000 0.068 0.000 0.822 132 A HN 0.349 nan 8.150 nan 0.000 0.444 133 I N -0.943 119.616 120.570 -0.018 0.000 2.179 133 I HA -0.315 3.855 4.170 0.000 0.000 0.242 133 I C 2.743 178.742 176.117 -0.195 0.000 1.088 133 I CA 1.673 62.932 61.300 -0.068 0.000 1.357 133 I CB -0.394 37.564 38.000 -0.070 0.000 1.051 133 I HN 0.335 nan 8.210 nan 0.000 0.409 134 M N -0.213 119.173 119.600 -0.357 0.000 2.065 134 M HA -0.272 4.208 4.480 0.000 0.000 0.259 134 M C 2.442 178.486 176.300 -0.426 0.000 1.069 134 M CA 2.131 56.950 55.300 -0.802 0.000 1.110 134 M CB -0.425 31.720 32.600 -0.759 0.000 1.328 134 M HN 0.196 nan 8.290 nan 0.000 0.405 135 M N -0.476 119.048 119.600 -0.128 0.000 2.175 135 M HA -0.107 4.373 4.480 0.000 0.000 0.264 135 M C 2.459 178.910 176.300 0.252 0.000 1.063 135 M CA 1.540 56.878 55.300 0.064 0.000 1.119 135 M CB -0.564 32.041 32.600 0.008 0.000 1.377 135 M HN 0.380 nan 8.290 nan 0.000 0.415 136 A N -0.164 122.807 122.820 0.251 0.000 1.902 136 A HA -0.141 4.179 4.320 0.000 0.000 0.217 136 A C 2.295 179.886 177.584 0.011 0.000 1.181 136 A CA 2.090 54.158 52.037 0.050 0.000 0.623 136 A CB -0.851 18.099 19.000 -0.082 0.000 0.818 136 A HN 0.426 nan 8.150 nan 0.000 0.443 137 S N -0.286 115.408 115.700 -0.009 0.000 2.387 137 S HA -0.249 4.221 4.470 0.000 0.000 0.230 137 S C 2.091 176.766 174.600 0.126 0.000 1.035 137 S CA 1.756 59.987 58.200 0.052 0.000 1.014 137 S CB -0.341 62.898 63.200 0.066 0.000 0.836 137 S HN 0.713 nan 8.310 nan 0.000 0.466 138 Q N 0.269 120.158 119.800 0.147 0.000 2.119 138 Q HA -0.046 4.294 4.340 0.000 0.000 0.201 138 Q C 2.461 178.507 176.000 0.077 0.000 0.972 138 Q CA 1.325 57.224 55.803 0.161 0.000 0.847 138 Q CB -0.252 28.596 28.738 0.183 0.000 0.903 138 Q HN 0.494 nan 8.270 nan 0.000 0.433 139 S N 0.443 116.197 115.700 0.090 0.000 2.368 139 S HA -0.089 4.381 4.470 0.000 0.000 0.225 139 S C 1.884 176.480 174.600 -0.006 0.000 1.030 139 S CA 0.769 59.009 58.200 0.067 0.000 0.999 139 S CB -0.124 63.138 63.200 0.104 0.000 0.844 139 S HN 0.289 nan 8.310 nan 0.000 0.459 140 L N 0.591 121.814 121.223 -0.000 0.000 2.046 140 L HA -0.100 4.240 4.340 0.000 0.000 0.208 140 L C 2.760 179.615 176.870 -0.025 0.000 1.077 140 L CA 1.452 56.286 54.840 -0.011 0.000 0.747 140 L CB -0.531 41.526 42.059 -0.003 0.000 0.896 140 L HN 0.389 nan 8.230 nan 0.000 0.432 141 M N -1.069 118.526 119.600 -0.008 0.000 2.108 141 M HA -0.264 4.216 4.480 0.000 0.000 0.261 141 M C 2.358 178.609 176.300 -0.082 0.000 1.066 141 M CA 1.549 56.837 55.300 -0.019 0.000 1.107 141 M CB -0.640 31.973 32.600 0.021 0.000 1.356 141 M HN 0.372 nan 8.290 nan 0.000 0.406 142 C N 0.199 119.396 119.300 -0.172 0.000 2.449 142 C HA 0.077 4.537 4.460 0.000 0.000 0.283 142 C C 1.784 176.577 174.990 -0.329 0.000 1.453 142 C CA 0.760 59.561 59.018 -0.362 0.000 1.779 142 C CB -1.611 25.641 27.740 -0.813 0.000 1.779 142 C HN 0.880 nan 8.230 nan 0.000 0.546 143 G N -0.331 108.368 108.800 -0.168 0.000 2.160 143 G HA2 -0.284 3.676 3.960 0.000 0.000 0.251 143 G HA3 -0.284 3.676 3.960 0.000 0.000 0.251 143 G C 0.290 175.222 174.900 0.053 0.000 1.008 143 G CA 0.697 45.769 45.100 -0.047 0.000 0.724 143 G HN 0.754 nan 8.290 nan 0.000 0.514 144 H N -0.817 118.260 119.070 0.013 0.000 2.512 144 H HA 0.169 4.725 4.556 0.000 0.000 0.279 144 H C 1.245 176.573 175.328 -0.001 0.000 0.999 144 H CA 1.006 57.061 56.048 0.011 0.000 1.283 144 H CB 0.309 30.085 29.762 0.023 0.000 1.421 144 H HN 0.392 nan 8.280 nan 0.000 0.554 145 Q N 0.131 119.990 119.800 0.098 0.000 2.511 145 Q HA 0.059 4.399 4.340 0.000 0.000 0.289 145 Q C -0.423 175.583 176.000 0.010 0.000 1.021 145 Q CA -0.306 55.516 55.803 0.033 0.000 0.785 145 Q CB 2.066 30.800 28.738 -0.006 0.000 1.472 145 Q HN 0.333 nan 8.270 nan 0.000 0.411 146 D N -1.420 118.978 120.400 -0.003 0.000 2.454 146 D HA 0.145 4.785 4.640 0.000 0.000 0.214 146 D C 0.158 176.447 176.300 -0.018 0.000 1.088 146 D CA 0.262 54.257 54.000 -0.008 0.000 0.855 146 D CB 0.902 41.700 40.800 -0.003 0.000 1.025 146 D HN 0.126 nan 8.370 nan 0.000 0.502 147 V N 0.954 120.851 119.914 -0.027 0.000 2.668 147 V HA 0.513 4.633 4.120 0.000 0.000 0.304 147 V C -0.613 175.447 176.094 -0.057 0.000 1.071 147 V CA -0.560 61.719 62.300 -0.035 0.000 0.894 147 V CB 1.925 33.733 31.823 -0.026 0.000 1.008 147 V HN 0.067 nan 8.190 nan 0.000 0.425 148 M N 3.470 123.027 119.600 -0.072 0.000 2.618 148 M HA 0.686 5.166 4.480 0.000 0.000 0.281 148 M C -1.420 174.828 176.300 -0.086 0.000 1.267 148 M CA -0.894 54.339 55.300 -0.112 0.000 0.845 148 M CB 2.831 35.317 32.600 -0.190 0.000 1.732 148 M HN 0.353 nan 8.290 nan 0.000 0.461 149 V N 1.280 121.140 119.914 -0.090 0.000 2.513 149 V HA 0.919 5.039 4.120 0.000 0.000 0.299 149 V C -0.601 175.462 176.094 -0.052 0.000 1.035 149 V CA -0.467 61.802 62.300 -0.052 0.000 0.889 149 V CB 1.602 33.410 31.823 -0.026 0.000 0.988 149 V HN 0.922 nan 8.190 nan 0.000 0.440 150 A N 3.016 125.825 122.820 -0.017 0.000 2.515 150 A HA 1.028 5.348 4.320 0.000 0.000 0.298 150 A C -0.080 177.522 177.584 0.031 0.000 1.059 150 A CA 0.149 52.199 52.037 0.022 0.000 0.698 150 A CB 2.105 21.117 19.000 0.020 0.000 1.289 150 A HN 1.410 nan 8.150 nan 0.000 0.404 151 G N -0.563 108.265 108.800 0.047 0.000 2.474 151 G HA2 0.748 4.708 3.960 0.000 0.000 0.234 151 G HA3 0.748 4.708 3.960 0.000 0.000 0.234 151 G C -0.294 174.630 174.900 0.040 0.000 1.204 151 G CA 0.422 45.545 45.100 0.040 0.000 0.939 151 G HN 1.997 nan 8.290 nan 0.000 0.491 152 G N -0.674 108.148 108.800 0.036 0.000 2.698 152 G HA2 0.749 4.709 3.960 0.000 0.000 0.293 152 G HA3 0.749 4.709 3.960 0.000 0.000 0.293 152 G C -0.789 174.126 174.900 0.025 0.000 1.437 152 G CA 0.016 45.133 45.100 0.028 0.000 0.852 152 G HN 1.509 nan 8.290 nan 0.000 0.499 153 M N -0.325 119.284 119.600 0.016 0.000 2.465 153 M HA 0.906 5.386 4.480 0.000 0.000 0.284 153 M C -1.866 174.434 176.300 0.001 0.000 1.212 153 M CA -0.935 54.373 55.300 0.013 0.000 0.910 153 M CB 2.775 35.384 32.600 0.015 0.000 1.725 153 M HN 0.474 nan 8.290 nan 0.000 0.477 154 E N 0.813 121.014 120.200 0.000 0.000 2.354 154 E HA 0.498 4.848 4.350 0.000 0.000 0.283 154 E C -1.956 174.646 176.600 0.004 0.000 0.938 154 E CA -0.177 56.217 56.400 -0.009 0.000 0.777 154 E CB 2.527 32.207 29.700 -0.033 0.000 1.222 154 E HN 0.721 nan 8.360 nan 0.000 0.423 155 S N 4.917 120.621 115.700 0.007 0.000 2.532 155 S HA 0.291 4.761 4.470 0.000 0.000 0.256 155 S C 0.617 175.242 174.600 0.041 0.000 1.298 155 S CA -0.372 57.841 58.200 0.022 0.000 1.166 155 S CB 0.113 63.319 63.200 0.011 0.000 1.022 155 S HN 0.699 nan 8.310 nan 0.000 0.480 156 M N 1.965 121.613 119.600 0.081 0.000 2.229 156 M HA -0.040 4.440 4.480 0.000 0.000 0.264 156 M C 2.252 178.721 176.300 0.281 0.000 1.063 156 M CA 1.021 56.407 55.300 0.143 0.000 1.114 156 M CB -0.422 32.243 32.600 0.109 0.000 1.387 156 M HN 0.556 nan 8.290 nan 0.000 0.420 157 S N 0.977 116.792 115.700 0.192 0.000 2.387 157 S HA -0.115 4.355 4.470 0.000 0.000 0.230 157 S C 1.392 175.960 174.600 -0.054 0.000 1.035 157 S CA 1.202 59.360 58.200 -0.071 0.000 1.014 157 S CB -0.377 62.740 63.200 -0.138 0.000 0.836 157 S HN 0.506 nan 8.310 nan 0.000 0.466 158 N N 0.895 119.594 118.700 -0.001 0.000 2.230 158 N HA 0.140 4.880 4.740 0.000 0.000 0.202 158 N C -0.496 175.013 175.510 -0.002 0.000 1.119 158 N CA 0.070 53.115 53.050 -0.008 0.000 0.851 158 N CB 0.543 39.024 38.487 -0.009 0.000 0.990 158 N HN 0.160 nan 8.380 nan 0.000 0.497 159 V N 4.319 124.237 119.914 0.006 0.000 2.529 159 V HA 0.097 4.217 4.120 0.000 0.000 0.292 159 V C -1.481 174.562 176.094 -0.084 0.000 1.028 159 V CA -0.684 61.597 62.300 -0.032 0.000 1.074 159 V CB 0.690 32.491 31.823 -0.037 0.000 0.958 159 V HN 0.136 nan 8.190 nan 0.000 0.481 160 P HA 0.391 nan 4.420 nan 0.000 0.284 160 P C -1.252 175.950 177.300 -0.164 0.000 1.292 160 P CA -0.613 62.455 63.100 -0.053 0.000 0.800 160 P CB 0.829 32.545 31.700 0.026 0.000 1.188 161 Y N -1.241 119.072 120.300 0.021 0.000 2.403 161 Y HA 0.437 4.987 4.550 0.000 0.000 0.323 161 Y C 0.677 176.582 175.900 0.010 0.000 1.226 161 Y CA -0.450 57.660 58.100 0.018 0.000 1.235 161 Y CB 1.310 39.781 38.460 0.018 0.000 1.248 161 Y HN 0.099 nan 8.280 nan 0.000 0.489 162 V N 0.599 120.611 119.914 0.163 0.000 2.680 162 V HA 0.629 4.749 4.120 0.000 0.000 0.309 162 V C -0.667 175.473 176.094 0.076 0.000 1.052 162 V CA -1.145 61.208 62.300 0.089 0.000 0.908 162 V CB 1.909 33.759 31.823 0.045 0.000 1.001 162 V HN 0.856 nan 8.190 nan 0.000 0.431 163 M N 3.416 123.046 119.600 0.050 0.000 2.393 163 M HA 0.512 4.992 4.480 0.000 0.000 0.316 163 M C -0.349 175.965 176.300 0.024 0.000 1.087 163 M CA -0.384 54.936 55.300 0.033 0.000 0.937 163 M CB 1.561 34.176 32.600 0.025 0.000 1.668 163 M HN 0.944 nan 8.290 nan 0.000 0.438 164 N N 2.855 121.567 118.700 0.019 0.000 2.453 164 N HA 0.107 4.847 4.740 0.000 0.000 0.253 164 N C -0.587 174.931 175.510 0.013 0.000 1.252 164 N CA -0.141 52.918 53.050 0.015 0.000 0.917 164 N CB 0.757 39.252 38.487 0.013 0.000 1.117 164 N HN 0.526 nan 8.380 nan 0.000 0.442 165 R N 0.905 121.411 120.500 0.011 0.000 2.438 165 R HA 0.394 4.734 4.340 0.000 0.000 0.287 165 R C 0.258 176.564 176.300 0.010 0.000 1.077 165 R CA 0.244 56.350 56.100 0.010 0.000 1.034 165 R CB 0.288 30.593 30.300 0.008 0.000 0.993 165 R HN 0.792 nan 8.270 nan 0.000 0.459 166 G N 1.204 110.010 108.800 0.011 0.000 2.315 166 G HA2 -0.137 3.823 3.960 0.000 0.000 0.296 166 G HA3 -0.137 3.823 3.960 0.000 0.000 0.296 166 G C -1.361 173.547 174.900 0.014 0.000 1.289 166 G CA -0.805 44.302 45.100 0.012 0.000 0.996 166 G HN 0.557 nan 8.290 nan 0.000 0.487 167 S N 0.762 116.472 115.700 0.016 0.000 2.548 167 S HA 0.532 5.002 4.470 0.000 0.000 0.277 167 S C 0.877 175.491 174.600 0.023 0.000 1.315 167 S CA 0.418 58.630 58.200 0.020 0.000 1.050 167 S CB 0.898 64.111 63.200 0.022 0.000 0.918 167 S HN 1.445 nan 8.310 nan 0.000 0.497 168 T N 2.664 117.232 114.554 0.024 0.000 2.784 168 T HA 0.264 4.614 4.350 0.000 0.000 0.291 168 T C -2.151 172.573 174.700 0.039 0.000 0.942 168 T CA -1.348 60.766 62.100 0.024 0.000 1.161 168 T CB -0.357 68.522 68.868 0.018 0.000 0.885 168 T HN 0.317 nan 8.240 nan 0.000 0.534 169 P HA 0.142 nan 4.420 nan 0.000 0.275 169 P C -0.516 176.832 177.300 0.079 0.000 1.228 169 P CA -0.707 62.430 63.100 0.062 0.000 0.786 169 P CB 0.398 32.124 31.700 0.045 0.000 0.927 170 Y N 1.609 121.911 120.300 0.003 0.000 2.712 170 Y HA 0.272 4.822 4.550 0.000 0.000 0.333 170 Y C 1.631 177.533 175.900 0.003 0.000 1.225 170 Y CA 2.048 60.150 58.100 0.002 0.000 1.499 170 Y CB -0.061 38.400 38.460 0.002 0.000 1.288 170 Y HN 0.855 nan 8.280 nan 0.000 0.575 171 G N 2.216 110.616 108.800 -0.667 0.000 2.213 171 G HA2 0.101 4.061 3.960 0.000 0.000 0.226 171 G HA3 0.101 4.061 3.960 0.000 0.000 0.226 171 G C 0.229 174.992 174.900 -0.229 0.000 0.992 171 G CA -0.242 44.566 45.100 -0.486 0.000 0.632 171 G HN 2.002 nan 8.290 nan 0.000 0.511 172 G N -2.133 106.574 108.800 -0.156 0.000 2.329 172 G HA2 0.524 4.484 3.960 0.000 0.000 0.308 172 G HA3 0.524 4.484 3.960 0.000 0.000 0.308 172 G C -1.288 173.583 174.900 -0.048 0.000 1.587 172 G CA 0.190 45.236 45.100 -0.090 0.000 0.978 172 G HN 1.341 nan 8.290 nan 0.000 0.685 173 V N 2.130 122.023 119.914 -0.035 0.000 2.487 173 V HA 0.570 4.690 4.120 0.000 0.000 0.298 173 V C 0.361 176.448 176.094 -0.012 0.000 1.028 173 V CA -0.969 61.320 62.300 -0.017 0.000 0.860 173 V CB 1.781 33.595 31.823 -0.014 0.000 0.991 173 V HN 0.951 nan 8.190 nan 0.000 0.427 174 K N 5.140 125.540 120.400 -0.000 0.000 2.205 174 K HA 0.518 4.838 4.320 0.000 0.000 0.279 174 K C -1.192 175.420 176.600 0.020 0.000 1.027 174 K CA -0.595 55.697 56.287 0.009 0.000 0.932 174 K CB 1.726 34.236 32.500 0.017 0.000 1.032 174 K HN 0.370 nan 8.250 nan 0.000 0.466 175 L N 3.492 124.731 121.223 0.025 0.000 2.295 175 L HA 0.296 4.636 4.340 0.000 0.000 0.281 175 L C -0.189 176.761 176.870 0.134 0.000 1.018 175 L CA -0.202 54.672 54.840 0.056 0.000 0.841 175 L CB 1.080 43.132 42.059 -0.011 0.000 1.218 175 L HN 0.830 nan 8.230 nan 0.000 0.424 176 E N 1.883 122.171 120.200 0.147 0.000 2.277 176 E HA 0.108 4.458 4.350 0.000 0.000 0.274 176 E C -0.634 176.085 176.600 0.199 0.000 1.022 176 E CA -0.552 55.939 56.400 0.150 0.000 0.853 176 E CB 1.756 31.498 29.700 0.071 0.000 1.086 176 E HN 0.333 nan 8.360 nan 0.000 0.397 177 D N 3.069 123.547 120.400 0.130 0.000 2.316 177 D HA 0.057 4.697 4.640 0.000 0.000 0.245 177 D C 0.779 177.004 176.300 -0.126 0.000 1.171 177 D CA 0.018 53.942 54.000 -0.126 0.000 0.856 177 D CB 0.974 41.733 40.800 -0.068 0.000 1.090 177 D HN 0.445 nan 8.370 nan 0.000 0.476 178 L N 4.140 125.259 121.223 -0.174 0.000 2.201 178 L HA -0.119 4.221 4.340 0.000 0.000 0.212 178 L C 2.253 179.058 176.870 -0.109 0.000 1.105 178 L CA 0.469 55.243 54.840 -0.109 0.000 0.775 178 L CB -0.114 41.890 42.059 -0.092 0.000 0.913 178 L HN 0.556 nan 8.230 nan 0.000 0.440 179 I N -0.917 119.575 120.570 -0.130 0.000 2.127 179 I HA -0.294 3.876 4.170 0.000 0.000 0.241 179 I C 2.423 178.477 176.117 -0.104 0.000 1.075 179 I CA 1.294 62.526 61.300 -0.114 0.000 1.334 179 I CB -0.378 37.550 38.000 -0.119 0.000 1.040 179 I HN 0.025 nan 8.210 nan 0.000 0.405 180 V N 0.846 120.714 119.914 -0.076 0.000 2.307 180 V HA -0.275 3.845 4.120 0.000 0.000 0.245 180 V C 2.508 178.557 176.094 -0.075 0.000 1.045 180 V CA 1.977 64.246 62.300 -0.053 0.000 1.024 180 V CB -0.664 31.168 31.823 0.016 0.000 0.651 180 V HN 0.399 nan 8.190 nan 0.000 0.449 181 K N -0.253 120.111 120.400 -0.061 0.000 2.031 181 K HA -0.171 4.149 4.320 0.000 0.000 0.205 181 K C 1.701 178.251 176.600 -0.083 0.000 1.049 181 K CA 1.878 58.129 56.287 -0.059 0.000 0.939 181 K CB -0.080 32.398 32.500 -0.037 0.000 0.717 181 K HN 0.410 nan 8.250 nan 0.000 0.438 182 D N -1.188 119.161 120.400 -0.086 0.000 2.338 182 D HA 0.035 4.675 4.640 0.000 0.000 0.208 182 D C 1.633 177.867 176.300 -0.110 0.000 0.997 182 D CA 0.853 54.798 54.000 -0.090 0.000 0.880 182 D CB 0.271 41.026 40.800 -0.074 0.000 0.980 182 D HN 0.410 nan 8.370 nan 0.000 0.509 183 G N 0.185 108.911 108.800 -0.123 0.000 2.437 183 G HA2 0.019 3.979 3.960 0.000 0.000 0.212 183 G HA3 0.019 3.979 3.960 0.000 0.000 0.212 183 G C 1.359 176.146 174.900 -0.188 0.000 1.174 183 G CA 0.109 45.121 45.100 -0.147 0.000 0.811 183 G HN 0.219 nan 8.290 nan 0.000 0.537 184 L N 0.539 121.627 121.223 -0.225 0.000 2.858 184 L HA 0.279 4.619 4.340 0.000 0.000 0.251 184 L C 0.004 176.623 176.870 -0.419 0.000 1.149 184 L CA 0.032 54.648 54.840 -0.373 0.000 0.955 184 L CB 0.994 42.753 42.059 -0.501 0.000 1.289 184 L HN -0.060 nan 8.230 nan 0.000 0.542 185 T N -0.010 114.396 114.554 -0.246 0.000 2.758 185 T HA 0.168 4.518 4.350 0.000 0.000 0.285 185 T C -0.524 174.093 174.700 -0.140 0.000 0.981 185 T CA -0.362 61.638 62.100 -0.166 0.000 0.965 185 T CB 1.865 70.671 68.868 -0.103 0.000 0.927 185 T HN -0.026 nan 8.240 nan 0.000 0.448 186 D N 2.546 122.891 120.400 -0.091 0.000 2.417 186 D HA 0.107 4.747 4.640 0.000 0.000 0.250 186 D C 1.274 177.472 176.300 -0.170 0.000 1.166 186 D CA -0.167 53.789 54.000 -0.073 0.000 0.881 186 D CB 0.846 41.678 40.800 0.054 0.000 1.164 186 D HN 0.165 nan 8.370 nan 0.000 0.467 187 V N 4.105 123.776 119.914 -0.404 0.000 2.332 187 V HA -0.292 3.828 4.120 0.000 0.000 0.248 187 V C 1.331 177.132 176.094 -0.487 0.000 1.055 187 V CA 1.661 63.610 62.300 -0.585 0.000 1.038 187 V CB -0.918 30.317 31.823 -0.980 0.000 0.651 187 V HN 0.680 nan 8.190 nan 0.000 0.450 188 Y N -0.049 120.257 120.300 0.009 0.000 2.314 188 Y HA 0.065 4.615 4.550 0.000 0.000 0.294 188 Y C 2.384 178.294 175.900 0.016 0.000 1.119 188 Y CA 0.819 58.926 58.100 0.013 0.000 1.179 188 Y CB -0.509 37.960 38.460 0.015 0.000 1.025 188 Y HN 0.238 nan 8.280 nan 0.000 0.541 189 N N 0.388 119.174 118.700 0.143 0.000 2.392 189 N HA -0.027 4.713 4.740 0.000 0.000 0.177 189 N C -0.025 175.515 175.510 0.051 0.000 1.066 189 N CA 0.519 53.626 53.050 0.094 0.000 0.895 189 N CB 0.113 38.659 38.487 0.099 0.000 0.988 189 N HN 0.252 nan 8.380 nan 0.000 0.457 190 K N 0.716 121.127 120.400 0.018 0.000 3.117 190 K HA -0.159 4.161 4.320 0.000 0.000 0.269 190 K C -0.278 176.342 176.600 0.033 0.000 1.098 190 K CA 0.533 56.823 56.287 0.006 0.000 0.785 190 K CB -2.020 30.486 32.500 0.011 0.000 1.242 190 K HN 0.448 nan 8.250 nan 0.000 0.491 191 I N -4.385 116.211 120.570 0.044 0.000 3.042 191 I HA 0.454 4.624 4.170 0.000 0.000 0.310 191 I C 0.552 176.725 176.117 0.093 0.000 1.117 191 I CA -1.348 60.002 61.300 0.082 0.000 1.003 191 I CB 1.631 39.681 38.000 0.083 0.000 1.228 191 I HN -0.037 nan 8.210 nan 0.000 0.443 192 H N 3.757 122.853 119.070 0.044 0.000 2.771 192 H HA 0.177 4.733 4.556 0.000 0.000 0.364 192 H C 0.797 176.096 175.328 -0.048 0.000 1.133 192 H CA 0.148 56.206 56.048 0.018 0.000 1.423 192 H CB 1.363 31.178 29.762 0.088 0.000 1.425 192 H HN 0.696 nan 8.280 nan 0.000 0.606 193 M N 3.135 122.723 119.600 -0.020 0.000 2.108 193 M HA -0.156 4.324 4.480 0.000 0.000 0.257 193 M C 2.339 178.646 176.300 0.012 0.000 1.071 193 M CA 1.671 57.065 55.300 0.157 0.000 1.093 193 M CB -1.593 31.101 32.600 0.157 0.000 1.345 193 M HN 0.787 nan 8.290 nan 0.000 0.403 194 G N -0.541 108.101 108.800 -0.263 0.000 2.450 194 G HA2 -0.183 3.777 3.960 0.000 0.000 0.220 194 G HA3 -0.183 3.777 3.960 0.000 0.000 0.220 194 G C 1.710 176.190 174.900 -0.700 0.000 1.130 194 G CA 1.249 45.570 45.100 -1.299 0.000 0.760 194 G HN 0.505 nan 8.290 nan 0.000 0.557 195 S N -0.481 115.043 115.700 -0.292 0.000 2.406 195 S HA -0.109 4.361 4.470 0.000 0.000 0.228 195 S C 2.385 176.923 174.600 -0.103 0.000 1.020 195 S CA 0.959 59.111 58.200 -0.079 0.000 0.965 195 S CB -0.285 62.945 63.200 0.050 0.000 0.798 195 S HN 0.547 nan 8.310 nan 0.000 0.488 196 C N 1.861 121.107 119.300 -0.090 0.000 2.440 196 C HA 0.088 4.548 4.460 0.000 0.000 0.278 196 C C 3.018 177.824 174.990 -0.306 0.000 1.295 196 C CA 0.333 59.289 59.018 -0.102 0.000 1.738 196 C CB -1.514 26.295 27.740 0.115 0.000 1.987 196 C HN 0.668 nan 8.230 nan 0.000 0.492 197 A N 0.840 123.395 122.820 -0.441 0.000 1.902 197 A HA -0.165 4.155 4.320 0.000 0.000 0.217 197 A C 2.114 179.503 177.584 -0.324 0.000 1.181 197 A CA 1.533 53.252 52.037 -0.529 0.000 0.623 197 A CB -0.464 18.015 19.000 -0.869 0.000 0.818 197 A HN 0.584 nan 8.150 nan 0.000 0.443 198 E N 0.163 120.216 120.200 -0.246 0.000 2.097 198 E HA -0.230 4.120 4.350 0.000 0.000 0.196 198 E C 1.868 178.402 176.600 -0.111 0.000 1.000 198 E CA 1.126 57.448 56.400 -0.130 0.000 0.804 198 E CB -0.603 29.060 29.700 -0.062 0.000 0.740 198 E HN 0.749 nan 8.360 nan 0.000 0.454 199 N N 0.269 118.896 118.700 -0.121 0.000 2.094 199 N HA -0.148 4.592 4.740 0.000 0.000 0.191 199 N C 1.601 177.044 175.510 -0.111 0.000 1.023 199 N CA 1.852 54.842 53.050 -0.100 0.000 0.857 199 N CB 0.084 38.512 38.487 -0.097 0.000 1.013 199 N HN 0.077 nan 8.380 nan 0.000 0.426 200 T N 0.512 114.971 114.554 -0.159 0.000 2.857 200 T HA 0.060 4.410 4.350 0.000 0.000 0.266 200 T C 1.917 176.547 174.700 -0.116 0.000 1.048 200 T CA 0.932 62.943 62.100 -0.149 0.000 1.139 200 T CB -0.239 68.504 68.868 -0.208 0.000 0.874 200 T HN 0.402 nan 8.240 nan 0.000 0.455 201 A N 1.898 124.649 122.820 -0.116 0.000 1.908 201 A HA -0.144 4.176 4.320 0.000 0.000 0.218 201 A C 2.226 179.774 177.584 -0.060 0.000 1.181 201 A CA 1.828 53.816 52.037 -0.081 0.000 0.627 201 A CB -0.526 18.431 19.000 -0.071 0.000 0.818 201 A HN 0.426 nan 8.150 nan 0.000 0.445 202 K N -0.138 120.228 120.400 -0.057 0.000 1.991 202 K HA -0.218 4.102 4.320 0.000 0.000 0.212 202 K C 2.085 178.660 176.600 -0.041 0.000 1.049 202 K CA 1.994 58.256 56.287 -0.042 0.000 0.932 202 K CB -0.252 32.225 32.500 -0.038 0.000 0.717 202 K HN 0.402 nan 8.250 nan 0.000 0.441 203 K N 0.275 120.645 120.400 -0.049 0.000 2.063 203 K HA -0.093 4.227 4.320 0.000 0.000 0.208 203 K C 1.795 178.369 176.600 -0.042 0.000 1.048 203 K CA 1.405 57.666 56.287 -0.043 0.000 0.928 203 K CB 0.010 32.481 32.500 -0.049 0.000 0.713 203 K HN 0.208 nan 8.250 nan 0.000 0.442 204 L N 0.245 121.437 121.223 -0.051 0.000 2.667 204 L HA 0.148 4.488 4.340 0.000 0.000 0.232 204 L C -0.709 176.135 176.870 -0.045 0.000 1.138 204 L CA -0.255 54.554 54.840 -0.051 0.000 0.921 204 L CB -0.347 41.673 42.059 -0.065 0.000 1.180 204 L HN 0.257 nan 8.230 nan 0.000 0.487 205 N N 1.241 119.918 118.700 -0.039 0.000 2.667 205 N HA -0.195 4.545 4.740 0.000 0.000 0.263 205 N C -0.714 174.777 175.510 -0.032 0.000 1.038 205 N CA 0.385 53.416 53.050 -0.031 0.000 0.749 205 N CB -1.080 37.392 38.487 -0.025 0.000 0.892 205 N HN 0.294 nan 8.380 nan 0.000 0.546 206 I N 0.404 120.952 120.570 -0.036 0.000 2.359 206 I HA 0.502 4.672 4.170 0.000 0.000 0.284 206 I C 0.767 176.872 176.117 -0.019 0.000 1.018 206 I CA -0.621 60.659 61.300 -0.032 0.000 1.173 206 I CB 1.171 39.142 38.000 -0.048 0.000 1.326 206 I HN 0.322 nan 8.210 nan 0.000 0.462 207 A N 5.196 128.011 122.820 -0.008 0.000 2.257 207 A HA 0.420 4.740 4.320 0.000 0.000 0.289 207 A C 1.387 178.979 177.584 0.014 0.000 1.095 207 A CA -0.419 51.618 52.037 0.001 0.000 0.836 207 A CB 0.558 19.559 19.000 0.002 0.000 1.111 207 A HN 0.838 nan 8.150 nan 0.000 0.497 208 R N 0.861 121.372 120.500 0.019 0.000 2.103 208 R HA -0.214 4.126 4.340 0.000 0.000 0.242 208 R C 1.750 178.072 176.300 0.036 0.000 1.142 208 R CA 2.803 58.922 56.100 0.032 0.000 0.960 208 R CB -0.490 29.827 30.300 0.029 0.000 0.858 208 R HN 0.906 nan 8.270 nan 0.000 0.439 209 N N 0.261 118.977 118.700 0.026 0.000 2.188 209 N HA -0.225 4.515 4.740 0.000 0.000 0.184 209 N C 1.640 177.168 175.510 0.031 0.000 1.018 209 N CA 1.822 54.886 53.050 0.024 0.000 0.858 209 N CB -0.522 37.973 38.487 0.014 0.000 0.989 209 N HN 0.584 nan 8.380 nan 0.000 0.426 210 E N 0.614 120.832 120.200 0.031 0.000 2.072 210 E HA -0.171 4.179 4.350 0.000 0.000 0.191 210 E C 1.987 178.633 176.600 0.077 0.000 0.985 210 E CA 0.919 57.344 56.400 0.042 0.000 0.801 210 E CB 0.039 29.753 29.700 0.023 0.000 0.750 210 E HN 0.491 nan 8.360 nan 0.000 0.452 211 Q N 0.173 120.017 119.800 0.073 0.000 2.084 211 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 211 Q C 1.840 177.929 176.000 0.149 0.000 0.978 211 Q CA 1.479 57.349 55.803 0.111 0.000 0.844 211 Q CB -0.012 28.780 28.738 0.090 0.000 0.898 211 Q HN 0.288 nan 8.270 nan 0.000 0.426 212 D N 0.427 120.887 120.400 0.101 0.000 2.117 212 D HA -0.110 4.530 4.640 0.000 0.000 0.197 212 D C 1.801 178.131 176.300 0.050 0.000 0.987 212 D CA 1.306 55.355 54.000 0.082 0.000 0.829 212 D CB -0.227 40.602 40.800 0.049 0.000 0.961 212 D HN 0.245 nan 8.370 nan 0.000 0.460 213 A N 0.105 122.948 122.820 0.039 0.000 1.908 213 A HA -0.245 4.075 4.320 0.000 0.000 0.218 213 A C 2.223 179.816 177.584 0.014 0.000 1.181 213 A CA 1.450 53.488 52.037 0.001 0.000 0.627 213 A CB -1.165 17.844 19.000 0.014 0.000 0.818 213 A HN 0.356 nan 8.150 nan 0.000 0.445 214 Y N 0.549 120.850 120.300 0.001 0.000 2.128 214 Y HA -0.143 4.407 4.550 0.000 0.000 0.284 214 Y C 2.685 178.606 175.900 0.035 0.000 1.154 214 Y CA 1.503 59.611 58.100 0.013 0.000 1.149 214 Y CB -0.480 37.992 38.460 0.019 0.000 0.976 214 Y HN 0.324 nan 8.280 nan 0.000 0.505 215 A N 0.519 123.436 122.820 0.163 0.000 1.877 215 A HA -0.179 4.141 4.320 0.000 0.000 0.216 215 A C 2.146 179.823 177.584 0.155 0.000 1.186 215 A CA 1.919 54.064 52.037 0.180 0.000 0.620 215 A CB -0.983 18.183 19.000 0.276 0.000 0.822 215 A HN 0.495 nan 8.150 nan 0.000 0.443 216 I N 0.836 121.405 120.570 -0.002 0.000 2.151 216 I HA -0.282 3.888 4.170 0.000 0.000 0.243 216 I C 2.278 178.299 176.117 -0.160 0.000 1.080 216 I CA 2.163 63.308 61.300 -0.258 0.000 1.339 216 I CB -1.898 35.772 38.000 -0.550 0.000 1.039 216 I HN 0.596 nan 8.210 nan 0.000 0.409 217 N N 0.680 119.264 118.700 -0.193 0.000 2.094 217 N HA -0.227 4.513 4.740 0.000 0.000 0.191 217 N C 2.045 177.434 175.510 -0.201 0.000 1.023 217 N CA 2.129 55.052 53.050 -0.212 0.000 0.857 217 N CB -0.131 38.172 38.487 -0.307 0.000 1.013 217 N HN 0.223 nan 8.380 nan 0.000 0.426 218 S N -1.337 114.187 115.700 -0.293 0.000 2.348 218 S HA -0.141 4.329 4.470 0.000 0.000 0.221 218 S C 1.732 176.292 174.600 -0.066 0.000 1.033 218 S CA 1.087 59.147 58.200 -0.234 0.000 1.010 218 S CB -0.699 62.342 63.200 -0.264 0.000 0.891 218 S HN 0.511 nan 8.310 nan 0.000 0.442 219 Y N 1.951 122.297 120.300 0.077 0.000 2.165 219 Y HA -0.133 4.417 4.550 0.000 0.000 0.286 219 Y C 2.992 179.030 175.900 0.229 0.000 1.155 219 Y CA 1.867 60.101 58.100 0.223 0.000 1.164 219 Y CB -1.129 37.571 38.460 0.399 0.000 0.978 219 Y HN 0.284 nan 8.280 nan 0.000 0.513 220 T N -0.242 114.517 114.554 0.342 0.000 2.708 220 T HA -0.186 4.164 4.350 0.000 0.000 0.266 220 T C 1.930 176.707 174.700 0.129 0.000 1.037 220 T CA 1.623 63.869 62.100 0.244 0.000 1.146 220 T CB -0.219 68.737 68.868 0.146 0.000 0.865 220 T HN 0.298 nan 8.240 nan 0.000 0.435 221 R N 0.850 121.384 120.500 0.057 0.000 2.092 221 R HA 0.005 4.345 4.340 0.000 0.000 0.231 221 R C 2.955 179.265 176.300 0.016 0.000 1.119 221 R CA 1.347 57.457 56.100 0.016 0.000 0.970 221 R CB -0.343 29.945 30.300 -0.020 0.000 0.864 221 R HN 0.234 nan 8.270 nan 0.000 0.440 222 S N 0.902 116.612 115.700 0.018 0.000 2.356 222 S HA -0.174 4.296 4.470 0.000 0.000 0.223 222 S C 1.800 176.319 174.600 -0.136 0.000 1.032 222 S CA 1.216 59.404 58.200 -0.022 0.000 1.005 222 S CB -0.125 63.056 63.200 -0.032 0.000 0.867 222 S HN 0.295 nan 8.310 nan 0.000 0.449 223 K N 1.227 121.567 120.400 -0.099 0.000 2.032 223 K HA -0.116 4.204 4.320 0.000 0.000 0.209 223 K C 2.284 178.929 176.600 0.075 0.000 1.048 223 K CA 1.253 57.529 56.287 -0.017 0.000 0.927 223 K CB -0.382 32.268 32.500 0.250 0.000 0.712 223 K HN 0.297 nan 8.250 nan 0.000 0.441 224 A N 1.167 124.028 122.820 0.067 0.000 1.865 224 A HA -0.174 4.146 4.320 0.000 0.000 0.217 224 A C 2.361 179.950 177.584 0.009 0.000 1.191 224 A CA 2.212 54.277 52.037 0.048 0.000 0.623 224 A CB -0.998 18.021 19.000 0.031 0.000 0.826 224 A HN 0.503 nan 8.150 nan 0.000 0.444 225 A N -1.647 121.147 122.820 -0.044 0.000 1.883 225 A HA -0.199 4.121 4.320 0.000 0.000 0.217 225 A C 2.039 179.517 177.584 -0.176 0.000 1.186 225 A CA 1.501 53.417 52.037 -0.202 0.000 0.624 225 A CB -1.012 17.795 19.000 -0.321 0.000 0.822 225 A HN 0.756 nan 8.150 nan 0.000 0.444 226 W N 0.002 121.334 121.300 0.053 0.000 2.355 226 W HA -0.136 4.524 4.660 0.000 0.000 0.309 226 W C 2.427 178.994 176.519 0.079 0.000 1.206 226 W CA 1.458 58.884 57.345 0.135 0.000 1.284 226 W CB -0.095 29.355 29.460 -0.018 0.000 1.145 226 W HN 0.425 nan 8.180 nan 0.000 0.502 227 E N -0.570 119.802 120.200 0.286 0.000 2.268 227 E HA -0.122 4.228 4.350 0.000 0.000 0.195 227 E C 2.055 178.722 176.600 0.111 0.000 0.995 227 E CA 0.907 57.425 56.400 0.196 0.000 0.836 227 E CB -0.259 29.538 29.700 0.161 0.000 0.763 227 E HN 0.231 nan 8.360 nan 0.000 0.491 228 A N 0.330 123.180 122.820 0.050 0.000 2.208 228 A HA 0.224 4.544 4.320 0.000 0.000 0.209 228 A C 1.679 179.244 177.584 -0.031 0.000 1.161 228 A CA 0.783 52.816 52.037 -0.007 0.000 0.782 228 A CB -0.175 18.794 19.000 -0.052 0.000 0.816 228 A HN 0.302 nan 8.150 nan 0.000 0.477 229 G N -0.363 108.430 108.800 -0.012 0.000 2.137 229 G HA2 -0.266 3.694 3.960 0.000 0.000 0.237 229 G HA3 -0.266 3.694 3.960 0.000 0.000 0.237 229 G C 0.667 175.470 174.900 -0.162 0.000 1.002 229 G CA 0.624 45.712 45.100 -0.020 0.000 0.702 229 G HN 0.522 nan 8.290 nan 0.000 0.515 230 K N -0.969 119.215 120.400 -0.359 0.000 2.486 230 K HA 0.216 4.536 4.320 0.000 0.000 0.194 230 K C 0.908 177.061 176.600 -0.746 0.000 1.033 230 K CA 0.664 56.614 56.287 -0.563 0.000 1.004 230 K CB -0.039 32.045 32.500 -0.694 0.000 0.798 230 K HN 0.458 nan 8.250 nan 0.000 0.495 231 F N -0.888 118.816 119.950 -0.410 0.000 2.647 231 F HA 0.235 4.762 4.527 0.000 0.000 0.300 231 F C 1.824 177.467 175.800 -0.262 0.000 1.106 231 F CA -0.591 57.138 58.000 -0.452 0.000 1.313 231 F CB 0.178 38.633 39.000 -0.908 0.000 1.007 231 F HN -0.038 nan 8.300 nan 0.000 0.536 232 G N 0.503 109.260 108.800 -0.073 0.000 2.450 232 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 232 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 232 G C 1.613 176.490 174.900 -0.040 0.000 1.130 232 G CA 1.012 46.105 45.100 -0.013 0.000 0.760 232 G HN 0.256 nan 8.290 nan 0.000 0.557 233 N N -0.392 118.228 118.700 -0.133 0.000 2.322 233 N HA 0.043 4.783 4.740 0.000 0.000 0.181 233 N C 1.831 177.164 175.510 -0.296 0.000 1.088 233 N CA 0.491 53.438 53.050 -0.173 0.000 0.885 233 N CB 0.326 38.715 38.487 -0.163 0.000 1.013 233 N HN 0.577 nan 8.380 nan 0.000 0.472 234 E N 0.594 120.573 120.200 -0.368 0.000 2.051 234 E HA 0.011 4.361 4.350 0.000 0.000 0.189 234 E C -0.141 176.454 176.600 -0.009 0.000 0.979 234 E CA 0.575 56.815 56.400 -0.266 0.000 0.803 234 E CB 0.470 30.116 29.700 -0.091 0.000 0.761 234 E HN -0.137 nan 8.360 nan 0.000 0.451 235 V N 2.912 122.854 119.914 0.047 0.000 2.481 235 V HA 0.264 4.384 4.120 0.000 0.000 0.286 235 V C 0.269 176.428 176.094 0.109 0.000 1.042 235 V CA -0.556 61.810 62.300 0.111 0.000 0.928 235 V CB 1.295 33.251 31.823 0.221 0.000 0.986 235 V HN 0.223 nan 8.190 nan 0.000 0.462 236 I N 3.426 124.052 120.570 0.094 0.000 2.493 236 I HA 0.701 4.871 4.170 0.000 0.000 0.298 236 I C -2.485 173.679 176.117 0.079 0.000 0.998 236 I CA -2.483 58.864 61.300 0.080 0.000 1.137 236 I CB 2.164 40.199 38.000 0.058 0.000 1.310 236 I HN 0.374 nan 8.210 nan 0.000 0.445 237 P HA 0.208 nan 4.420 nan 0.000 0.274 237 P C -0.777 176.544 177.300 0.036 0.000 1.237 237 P CA -0.259 62.873 63.100 0.054 0.000 0.793 237 P CB 1.640 33.369 31.700 0.049 0.000 0.977 238 V N 1.484 121.412 119.914 0.023 0.000 2.531 238 V HA 0.260 4.380 4.120 0.000 0.000 0.301 238 V C 0.173 176.270 176.094 0.006 0.000 1.034 238 V CA -0.371 61.938 62.300 0.015 0.000 0.865 238 V CB 1.857 33.687 31.823 0.012 0.000 0.995 238 V HN 0.513 nan 8.190 nan 0.000 0.424 239 T N 4.551 119.108 114.554 0.006 0.000 2.743 239 T HA 0.458 4.808 4.350 0.000 0.000 0.293 239 T C -0.152 174.547 174.700 -0.002 0.000 0.945 239 T CA -0.216 61.884 62.100 0.001 0.000 1.030 239 T CB 1.209 70.079 68.868 0.003 0.000 0.912 239 T HN 0.361 nan 8.240 nan 0.000 0.483 240 V N 4.749 124.659 119.914 -0.007 0.000 2.350 240 V HA 0.358 4.478 4.120 0.000 0.000 0.276 240 V C 0.427 176.515 176.094 -0.010 0.000 1.028 240 V CA -0.652 61.642 62.300 -0.010 0.000 0.860 240 V CB 1.300 33.114 31.823 -0.015 0.000 0.990 240 V HN 0.932 nan 8.190 nan 0.000 0.453 241 T N 4.868 119.417 114.554 -0.008 0.000 2.771 241 T HA 0.601 4.951 4.350 0.000 0.000 0.281 241 T C -0.355 174.340 174.700 -0.009 0.000 0.982 241 T CA -0.374 61.722 62.100 -0.008 0.000 0.978 241 T CB 1.537 70.402 68.868 -0.005 0.000 0.930 241 T HN 0.338 nan 8.240 nan 0.000 0.447 242 V N 3.968 123.876 119.914 -0.010 0.000 2.443 242 V HA 0.372 4.492 4.120 0.000 0.000 0.293 242 V C 0.310 176.399 176.094 -0.009 0.000 1.021 242 V CA -1.195 61.099 62.300 -0.011 0.000 0.848 242 V CB 1.731 33.546 31.823 -0.014 0.000 0.998 242 V HN 0.798 nan 8.190 nan 0.000 0.424 243 K N 3.058 123.453 120.400 -0.008 0.000 2.491 243 K HA 0.257 4.577 4.320 0.000 0.000 0.279 243 K C 1.297 177.892 176.600 -0.008 0.000 1.026 243 K CA 1.473 57.756 56.287 -0.007 0.000 1.070 243 K CB 0.007 32.504 32.500 -0.006 0.000 0.887 243 K HN 1.155 nan 8.250 nan 0.000 0.481 244 G N 2.553 111.349 108.800 -0.007 0.000 2.268 244 G HA2 -0.211 3.749 3.960 0.000 0.000 0.240 244 G HA3 -0.211 3.749 3.960 0.000 0.000 0.240 244 G C -0.273 174.622 174.900 -0.009 0.000 1.010 244 G CA -0.114 44.981 45.100 -0.008 0.000 0.618 244 G HN 0.576 nan 8.290 nan 0.000 0.516 245 Q N 1.091 120.885 119.800 -0.010 0.000 2.257 245 Q HA 0.583 4.923 4.340 0.000 0.000 0.262 245 Q C -2.325 173.669 176.000 -0.010 0.000 0.997 245 Q CA -1.821 53.975 55.803 -0.011 0.000 0.873 245 Q CB 1.532 30.263 28.738 -0.013 0.000 1.312 245 Q HN 0.378 nan 8.270 nan 0.000 0.450 246 P HA 0.118 nan 4.420 nan 0.000 0.275 246 P C -0.609 176.685 177.300 -0.011 0.000 1.228 246 P CA -0.355 62.739 63.100 -0.010 0.000 0.786 246 P CB 0.632 32.325 31.700 -0.010 0.000 0.927 247 D N 0.521 120.916 120.400 -0.009 0.000 2.443 247 D HA 0.084 4.724 4.640 0.000 0.000 0.234 247 D C -0.109 176.184 176.300 -0.012 0.000 1.172 247 D CA 0.523 54.518 54.000 -0.009 0.000 0.878 247 D CB 0.300 41.097 40.800 -0.006 0.000 1.204 247 D HN -0.004 nan 8.370 nan 0.000 0.453 248 V N 2.003 121.909 119.914 -0.013 0.000 2.487 248 V HA 0.252 4.372 4.120 0.000 0.000 0.298 248 V C -0.053 176.032 176.094 -0.015 0.000 1.028 248 V CA -0.882 61.407 62.300 -0.017 0.000 0.860 248 V CB 2.016 33.825 31.823 -0.023 0.000 0.991 248 V HN 0.226 nan 8.190 nan 0.000 0.427 249 V N 5.663 125.568 119.914 -0.015 0.000 2.333 249 V HA 0.330 4.450 4.120 0.000 0.000 0.274 249 V C 0.039 176.121 176.094 -0.020 0.000 1.028 249 V CA -0.542 61.751 62.300 -0.010 0.000 0.851 249 V CB 1.542 33.364 31.823 -0.003 0.000 1.000 249 V HN 0.620 nan 8.190 nan 0.000 0.456 250 V N 6.826 126.728 119.914 -0.020 0.000 2.368 250 V HA 0.273 4.393 4.120 0.000 0.000 0.266 250 V C 0.960 177.039 176.094 -0.026 0.000 1.045 250 V CA -0.344 61.934 62.300 -0.036 0.000 0.899 250 V CB 0.913 32.715 31.823 -0.036 0.000 1.006 250 V HN 1.046 nan 8.190 nan 0.000 0.470 251 K N 3.542 123.915 120.400 -0.046 0.000 2.412 251 K HA 0.341 4.661 4.320 0.000 0.000 0.202 251 K C 0.360 176.920 176.600 -0.066 0.000 1.102 251 K CA -0.247 56.034 56.287 -0.010 0.000 1.027 251 K CB 0.929 33.441 32.500 0.020 0.000 0.931 251 K HN 0.750 nan 8.250 nan 0.000 0.557 252 E N 0.730 120.771 120.200 -0.265 0.000 2.429 252 E HA 0.236 4.586 4.350 0.000 0.000 0.276 252 E C -1.462 174.809 176.600 -0.549 0.000 0.953 252 E CA -1.042 54.901 56.400 -0.761 0.000 0.787 252 E CB 0.997 29.968 29.700 -1.214 0.000 1.307 252 E HN -0.133 nan 8.360 nan 0.000 0.458 253 D N 1.329 121.357 120.400 -0.620 0.000 2.455 253 D HA -0.037 4.603 4.640 0.000 0.000 0.241 253 D C 0.395 176.580 176.300 -0.193 0.000 1.138 253 D CA 0.455 54.354 54.000 -0.168 0.000 0.877 253 D CB 1.378 42.255 40.800 0.128 0.000 1.187 253 D HN 0.621 nan 8.370 nan 0.000 0.451 254 E N 1.519 121.647 120.200 -0.120 0.000 2.122 254 E HA -0.150 4.200 4.350 0.000 0.000 0.190 254 E C 1.233 177.752 176.600 -0.136 0.000 0.977 254 E CA 0.355 56.662 56.400 -0.156 0.000 0.820 254 E CB 0.291 29.938 29.700 -0.090 0.000 0.770 254 E HN 0.296 nan 8.360 nan 0.000 0.462 255 E N -0.007 120.187 120.200 -0.011 0.000 2.153 255 E HA -0.215 4.135 4.350 0.000 0.000 0.194 255 E C 1.823 178.506 176.600 0.138 0.000 0.988 255 E CA 1.484 57.922 56.400 0.064 0.000 0.811 255 E CB -0.414 29.347 29.700 0.102 0.000 0.746 255 E HN 0.547 nan 8.360 nan 0.000 0.466 256 Y N -0.430 119.930 120.300 0.099 0.000 2.497 256 Y HA 0.093 4.643 4.550 0.000 0.000 0.292 256 Y C 1.441 177.485 175.900 0.239 0.000 1.137 256 Y CA 0.894 59.130 58.100 0.227 0.000 1.285 256 Y CB -0.157 38.399 38.460 0.160 0.000 0.991 256 Y HN -0.129 nan 8.280 nan 0.000 0.556 257 K N 0.660 120.806 120.400 -0.424 0.000 2.361 257 K HA 0.129 4.449 4.320 0.000 0.000 0.196 257 K C 0.413 176.914 176.600 -0.165 0.000 1.039 257 K CA 0.161 56.234 56.287 -0.357 0.000 1.001 257 K CB 0.090 32.291 32.500 -0.498 0.000 0.795 257 K HN 0.221 nan 8.250 nan 0.000 0.495 258 R N 1.498 121.956 120.500 -0.070 0.000 3.701 258 R HA 0.178 4.518 4.340 0.000 0.000 0.210 258 R C -0.963 175.298 176.300 -0.065 0.000 1.598 258 R CA -0.075 56.000 56.100 -0.043 0.000 1.427 258 R CB 0.362 30.669 30.300 0.011 0.000 1.339 258 R HN -0.103 nan 8.270 nan 0.000 0.720 259 V N 0.860 120.662 119.914 -0.187 0.000 3.120 259 V HA 0.316 4.436 4.120 0.000 0.000 0.303 259 V C -1.765 174.153 176.094 -0.294 0.000 1.238 259 V CA -0.795 61.302 62.300 -0.338 0.000 1.008 259 V CB 2.770 34.135 31.823 -0.764 0.000 1.064 259 V HN 0.416 nan 8.190 nan 0.000 0.434 260 D N 4.099 124.374 120.400 -0.209 0.000 2.479 260 D HA 0.311 4.952 4.640 0.000 0.000 0.246 260 D C 0.363 176.672 176.300 0.014 0.000 1.336 260 D CA -0.353 53.556 54.000 -0.150 0.000 0.967 260 D CB 1.145 41.895 40.800 -0.082 0.000 1.275 260 D HN 0.279 nan 8.370 nan 0.000 0.577 261 F N 1.640 121.533 119.950 -0.095 0.000 2.216 261 F HA -0.156 4.371 4.527 0.000 0.000 0.300 261 F C 2.681 178.458 175.800 -0.037 0.000 1.085 261 F CA 1.219 59.179 58.000 -0.067 0.000 1.326 261 F CB -1.132 37.843 39.000 -0.042 0.000 1.027 261 F HN 0.425 nan 8.300 nan 0.000 0.497 262 S N -0.355 115.433 115.700 0.148 0.000 2.402 262 S HA -0.174 4.296 4.470 0.000 0.000 0.229 262 S C 1.984 176.617 174.600 0.054 0.000 1.021 262 S CA 0.909 59.156 58.200 0.079 0.000 0.974 262 S CB -0.482 62.746 63.200 0.045 0.000 0.800 262 S HN 0.371 nan 8.310 nan 0.000 0.484 263 K N 0.629 121.056 120.400 0.045 0.000 2.155 263 K HA 0.067 4.387 4.320 0.000 0.000 0.203 263 K C 2.026 178.649 176.600 0.038 0.000 1.052 263 K CA 1.002 57.306 56.287 0.029 0.000 0.948 263 K CB -0.434 32.073 32.500 0.012 0.000 0.728 263 K HN 0.276 nan 8.250 nan 0.000 0.448 264 V N 2.165 122.114 119.914 0.058 0.000 2.250 264 V HA -0.233 3.887 4.120 0.000 0.000 0.250 264 V C -1.017 175.104 176.094 0.045 0.000 1.060 264 V CA 2.054 64.390 62.300 0.059 0.000 1.030 264 V CB -1.215 30.651 31.823 0.071 0.000 0.643 264 V HN 0.325 nan 8.190 nan 0.000 0.445 265 P HA -0.063 nan 4.420 nan 0.000 0.237 265 P C 1.130 178.445 177.300 0.024 0.000 1.178 265 P CA 1.074 64.191 63.100 0.028 0.000 0.766 265 P CB -0.023 31.690 31.700 0.022 0.000 0.876 266 K N -0.589 119.825 120.400 0.023 0.000 2.262 266 K HA 0.121 4.441 4.320 0.000 0.000 0.200 266 K C 1.108 177.716 176.600 0.013 0.000 1.049 266 K CA 0.016 56.313 56.287 0.016 0.000 0.979 266 K CB -0.199 32.309 32.500 0.014 0.000 0.773 266 K HN 0.167 nan 8.250 nan 0.000 0.474 267 L N 3.293 124.527 121.223 0.018 0.000 2.529 267 L HA -0.074 4.267 4.340 0.000 0.000 0.287 267 L C 0.495 177.368 176.870 0.004 0.000 1.241 267 L CA 0.171 55.018 54.840 0.012 0.000 0.857 267 L CB -0.039 42.033 42.059 0.022 0.000 1.113 267 L HN 0.228 nan 8.230 nan 0.000 0.504 268 K N 0.145 120.539 120.400 -0.011 0.000 2.237 268 K HA 0.237 4.557 4.320 0.000 0.000 0.270 268 K C -0.069 176.510 176.600 -0.034 0.000 1.015 268 K CA -0.645 55.628 56.287 -0.022 0.000 0.949 268 K CB 0.524 33.004 32.500 -0.034 0.000 0.976 268 K HN 0.614 nan 8.250 nan 0.000 0.472 269 T N -0.625 113.913 114.554 -0.026 0.000 2.855 269 T HA 0.121 4.471 4.350 0.000 0.000 0.290 269 T C 1.200 175.848 174.700 -0.087 0.000 0.941 269 T CA -0.708 61.377 62.100 -0.024 0.000 1.030 269 T CB 0.133 69.009 68.868 0.013 0.000 0.935 269 T HN 0.533 nan 8.240 nan 0.000 0.564 270 V N -0.026 119.755 119.914 -0.222 0.000 2.913 270 V HA 0.107 4.227 4.120 0.000 0.000 0.260 270 V C 1.357 177.152 176.094 -0.498 0.000 1.098 270 V CA 0.778 62.823 62.300 -0.424 0.000 1.121 270 V CB -1.319 30.127 31.823 -0.628 0.000 0.714 270 V HN 0.729 nan 8.190 nan 0.000 0.487 271 F N 0.399 120.323 119.950 -0.042 0.000 2.721 271 F HA 0.488 5.015 4.527 0.000 0.000 0.301 271 F C 1.072 176.855 175.800 -0.029 0.000 1.096 271 F CA -0.140 57.827 58.000 -0.055 0.000 1.308 271 F CB 0.310 39.263 39.000 -0.078 0.000 1.086 271 F HN 0.237 nan 8.300 nan 0.000 0.587 272 Q N 0.090 119.952 119.800 0.103 0.000 2.331 272 Q HA 0.155 4.495 4.340 0.000 0.000 0.249 272 Q C 0.288 176.304 176.000 0.027 0.000 0.913 272 Q CA -0.235 55.606 55.803 0.064 0.000 0.874 272 Q CB 1.804 30.580 28.738 0.064 0.000 1.384 272 Q HN 0.072 nan 8.270 nan 0.000 0.427 273 K N 1.381 121.791 120.400 0.016 0.000 2.031 273 K HA 0.029 4.349 4.320 0.000 0.000 0.205 273 K C -0.190 176.415 176.600 0.007 0.000 1.049 273 K CA 0.935 57.224 56.287 0.005 0.000 0.939 273 K CB 0.472 32.974 32.500 0.003 0.000 0.717 273 K HN 0.488 nan 8.250 nan 0.000 0.438 274 E N 1.965 122.171 120.200 0.011 0.000 2.152 274 E HA 0.030 4.380 4.350 0.000 0.000 0.285 274 E C -0.719 175.887 176.600 0.010 0.000 1.043 274 E CA -0.114 56.291 56.400 0.009 0.000 0.839 274 E CB 0.847 30.553 29.700 0.009 0.000 1.069 274 E HN 0.242 nan 8.360 nan 0.000 0.399 275 N N 1.121 119.826 118.700 0.008 0.000 2.725 275 N HA -0.187 4.553 4.740 0.000 0.000 0.251 275 N C 0.119 175.635 175.510 0.010 0.000 1.031 275 N CA 1.036 54.090 53.050 0.007 0.000 0.720 275 N CB -1.030 37.459 38.487 0.004 0.000 0.930 275 N HN 0.654 nan 8.380 nan 0.000 0.543 276 G N -1.306 107.504 108.800 0.016 0.000 2.547 276 G HA2 0.524 4.484 3.960 0.000 0.000 0.291 276 G HA3 0.524 4.484 3.960 0.000 0.000 0.291 276 G C 0.947 175.864 174.900 0.028 0.000 1.211 276 G CA 0.156 45.272 45.100 0.026 0.000 0.950 276 G HN 0.328 nan 8.290 nan 0.000 0.504 277 T N -3.982 110.596 114.554 0.040 0.000 3.051 277 T HA 0.168 4.518 4.350 0.000 0.000 0.254 277 T C 0.473 175.221 174.700 0.079 0.000 0.916 277 T CA 0.070 62.197 62.100 0.044 0.000 0.894 277 T CB 0.006 68.888 68.868 0.023 0.000 1.251 277 T HN 0.313 nan 8.240 nan 0.000 0.517 278 V N 3.957 123.941 119.914 0.116 0.000 2.498 278 V HA 0.643 4.763 4.120 0.000 0.000 0.279 278 V C 0.653 176.877 176.094 0.217 0.000 1.048 278 V CA -0.091 62.335 62.300 0.210 0.000 0.967 278 V CB 0.855 32.842 31.823 0.273 0.000 0.988 278 V HN 0.790 nan 8.190 nan 0.000 0.473 279 T N 1.225 115.908 114.554 0.214 0.000 2.887 279 T HA 0.685 5.035 4.350 0.000 0.000 0.292 279 T C 1.033 175.833 174.700 0.166 0.000 1.087 279 T CA -0.050 62.124 62.100 0.123 0.000 1.009 279 T CB 1.954 70.877 68.868 0.091 0.000 1.203 279 T HN 0.678 nan 8.240 nan 0.000 0.518 280 A N 0.687 123.554 122.820 0.080 0.000 1.917 280 A HA 0.159 4.479 4.320 0.000 0.000 0.219 280 A C 2.532 180.213 177.584 0.162 0.000 1.182 280 A CA 2.323 54.422 52.037 0.103 0.000 0.633 280 A CB -1.550 17.476 19.000 0.044 0.000 0.819 280 A HN 1.360 nan 8.150 nan 0.000 0.448 281 A N 0.920 123.835 122.820 0.158 0.000 1.929 281 A HA -0.141 4.179 4.320 0.000 0.000 0.216 281 A C 1.687 179.439 177.584 0.280 0.000 1.176 281 A CA 1.810 53.973 52.037 0.211 0.000 0.628 281 A CB -0.597 18.492 19.000 0.148 0.000 0.816 281 A HN 0.780 nan 8.150 nan 0.000 0.444 282 N N -0.511 118.335 118.700 0.243 0.000 2.280 282 N HA 0.376 5.116 4.740 0.000 0.000 0.192 282 N C 0.209 175.889 175.510 0.283 0.000 1.109 282 N CA 0.635 53.842 53.050 0.261 0.000 0.855 282 N CB -0.081 38.540 38.487 0.223 0.000 0.974 282 N HN 0.377 nan 8.380 nan 0.000 0.482 283 A N 0.184 123.179 122.820 0.292 0.000 2.281 283 A HA 0.682 5.002 4.320 0.000 0.000 0.329 283 A C 0.409 178.029 177.584 0.061 0.000 1.122 283 A CA -0.474 51.709 52.037 0.245 0.000 0.850 283 A CB 0.549 19.828 19.000 0.467 0.000 1.207 283 A HN 0.403 nan 8.150 nan 0.000 0.495 284 S N 0.172 115.779 115.700 -0.156 0.000 2.596 284 S HA 0.491 4.961 4.470 0.000 0.000 0.260 284 S C 0.503 175.102 174.600 -0.002 0.000 1.336 284 S CA 0.346 58.492 58.200 -0.090 0.000 0.993 284 S CB 0.281 63.391 63.200 -0.151 0.000 0.923 284 S HN 1.350 nan 8.310 nan 0.000 0.567 285 T N -1.085 113.492 114.554 0.039 0.000 2.870 285 T HA 0.647 4.997 4.350 0.000 0.000 0.277 285 T C -0.181 174.522 174.700 0.005 0.000 1.000 285 T CA -1.164 60.962 62.100 0.042 0.000 0.982 285 T CB 0.211 69.123 68.868 0.073 0.000 1.249 285 T HN 0.582 nan 8.240 nan 0.000 0.589 286 L N 1.487 122.675 121.223 -0.058 0.000 2.289 286 L HA 0.624 4.964 4.340 0.000 0.000 0.285 286 L C -0.329 176.561 176.870 0.033 0.000 1.049 286 L CA -0.755 54.010 54.840 -0.126 0.000 0.804 286 L CB 0.742 42.511 42.059 -0.483 0.000 1.195 286 L HN 0.736 nan 8.230 nan 0.000 0.428 287 N N 0.572 119.307 118.700 0.058 0.000 2.934 287 N HA 0.495 5.235 4.740 0.000 0.000 0.253 287 N C -1.903 173.656 175.510 0.082 0.000 1.466 287 N CA -0.909 52.201 53.050 0.100 0.000 0.858 287 N CB 1.600 40.132 38.487 0.075 0.000 1.459 287 N HN 0.410 nan 8.380 nan 0.000 0.532 288 D N -0.497 119.945 120.400 0.070 0.000 2.498 288 D HA 0.744 5.384 4.640 0.000 0.000 0.247 288 D C -0.326 175.995 176.300 0.035 0.000 1.070 288 D CA -0.280 53.748 54.000 0.046 0.000 0.842 288 D CB 1.841 42.664 40.800 0.038 0.000 1.361 288 D HN 0.666 nan 8.370 nan 0.000 0.484 289 G N -0.601 108.216 108.800 0.028 0.000 2.355 289 G HA2 0.632 4.592 3.960 0.000 0.000 0.296 289 G HA3 0.632 4.592 3.960 0.000 0.000 0.296 289 G C -1.960 172.957 174.900 0.029 0.000 1.507 289 G CA -0.395 44.723 45.100 0.031 0.000 0.823 289 G HN 0.591 nan 8.290 nan 0.000 0.569 290 A N -0.960 121.881 122.820 0.033 0.000 2.539 290 A HA 1.094 5.414 4.320 0.000 0.000 0.296 290 A C -0.283 177.327 177.584 0.043 0.000 1.073 290 A CA 0.145 52.203 52.037 0.034 0.000 0.700 290 A CB 1.672 20.689 19.000 0.029 0.000 1.296 290 A HN 2.531 nan 8.150 nan 0.000 0.405 291 A N 0.091 122.938 122.820 0.045 0.000 2.475 291 A HA 0.986 5.306 4.320 0.000 0.000 0.301 291 A C -0.431 177.182 177.584 0.049 0.000 1.059 291 A CA -0.003 52.067 52.037 0.054 0.000 0.710 291 A CB 1.542 20.579 19.000 0.062 0.000 1.288 291 A HN 2.585 nan 8.150 nan 0.000 0.408 292 A N 1.022 123.872 122.820 0.051 0.000 2.520 292 A HA 0.750 5.070 4.320 0.000 0.000 0.298 292 A C -1.756 175.853 177.584 0.041 0.000 1.051 292 A CA -0.345 51.717 52.037 0.041 0.000 0.690 292 A CB 1.027 20.048 19.000 0.035 0.000 1.281 292 A HN 0.877 nan 8.150 nan 0.000 0.402 293 L N 1.378 122.617 121.223 0.026 0.000 2.362 293 L HA 0.605 4.945 4.340 0.000 0.000 0.271 293 L C -0.305 176.566 176.870 0.000 0.000 1.002 293 L CA -0.566 54.283 54.840 0.015 0.000 0.818 293 L CB 2.076 44.138 42.059 0.006 0.000 1.298 293 L HN 0.444 nan 8.230 nan 0.000 0.420 294 V N 4.382 124.294 119.914 -0.004 0.000 2.383 294 V HA 0.436 4.556 4.120 0.000 0.000 0.275 294 V C -0.025 176.056 176.094 -0.021 0.000 1.036 294 V CA -0.425 61.867 62.300 -0.014 0.000 0.889 294 V CB 1.065 32.883 31.823 -0.008 0.000 0.985 294 V HN 0.468 nan 8.190 nan 0.000 0.459 295 L N 6.862 128.067 121.223 -0.029 0.000 2.334 295 L HA 0.815 5.155 4.340 0.000 0.000 0.276 295 L C -0.165 176.688 176.870 -0.028 0.000 1.014 295 L CA -0.493 54.330 54.840 -0.028 0.000 0.815 295 L CB 1.737 43.776 42.059 -0.032 0.000 1.268 295 L HN 0.709 nan 8.230 nan 0.000 0.428 296 M N -0.188 119.400 119.600 -0.021 0.000 2.683 296 M HA 0.544 5.024 4.480 0.000 0.000 0.274 296 M C -0.384 175.909 176.300 -0.012 0.000 1.272 296 M CA -0.803 54.486 55.300 -0.018 0.000 0.833 296 M CB 2.077 34.666 32.600 -0.018 0.000 1.708 296 M HN 0.498 nan 8.290 nan 0.000 0.463 297 T N -0.644 113.904 114.554 -0.010 0.000 2.856 297 T HA 0.485 4.835 4.350 0.000 0.000 0.306 297 T C 1.178 175.873 174.700 -0.008 0.000 1.062 297 T CA -0.032 62.064 62.100 -0.007 0.000 1.083 297 T CB 1.043 69.907 68.868 -0.007 0.000 0.984 297 T HN 0.836 nan 8.240 nan 0.000 0.542 298 A N 1.472 124.287 122.820 -0.008 0.000 1.940 298 A HA -0.110 4.210 4.320 0.000 0.000 0.219 298 A C 2.058 179.636 177.584 -0.010 0.000 1.176 298 A CA 1.742 53.773 52.037 -0.010 0.000 0.631 298 A CB -0.969 18.024 19.000 -0.011 0.000 0.814 298 A HN 0.913 nan 8.150 nan 0.000 0.446 299 D N 0.053 120.448 120.400 -0.008 0.000 2.104 299 D HA -0.087 4.553 4.640 0.000 0.000 0.194 299 D C 2.247 178.542 176.300 -0.007 0.000 0.994 299 D CA 1.678 55.674 54.000 -0.007 0.000 0.830 299 D CB -0.458 40.339 40.800 -0.005 0.000 0.959 299 D HN 0.432 nan 8.370 nan 0.000 0.452 300 A N 0.839 123.655 122.820 -0.007 0.000 1.930 300 A HA 0.003 4.324 4.320 0.000 0.000 0.217 300 A C 2.289 179.868 177.584 -0.009 0.000 1.175 300 A CA 2.025 54.058 52.037 -0.008 0.000 0.627 300 A CB -0.619 18.376 19.000 -0.009 0.000 0.815 300 A HN 0.230 nan 8.150 nan 0.000 0.443 301 A N -0.157 122.656 122.820 -0.011 0.000 1.933 301 A HA -0.144 4.176 4.320 0.000 0.000 0.218 301 A C 2.116 179.693 177.584 -0.011 0.000 1.175 301 A CA 1.725 53.755 52.037 -0.012 0.000 0.628 301 A CB -0.357 18.634 19.000 -0.015 0.000 0.814 301 A HN 0.537 nan 8.150 nan 0.000 0.444 302 K N -0.796 119.598 120.400 -0.010 0.000 2.001 302 K HA -0.139 4.181 4.320 0.000 0.000 0.208 302 K C 2.390 178.985 176.600 -0.007 0.000 1.048 302 K CA 1.380 57.662 56.287 -0.009 0.000 0.932 302 K CB -0.237 32.258 32.500 -0.009 0.000 0.715 302 K HN 0.479 nan 8.250 nan 0.000 0.437 303 R N 1.310 121.806 120.500 -0.006 0.000 2.103 303 R HA -0.121 4.219 4.340 0.000 0.000 0.242 303 R C 1.813 178.109 176.300 -0.005 0.000 1.142 303 R CA 1.331 57.428 56.100 -0.005 0.000 0.960 303 R CB -0.165 30.133 30.300 -0.004 0.000 0.858 303 R HN 0.142 nan 8.270 nan 0.000 0.439 304 L N 1.068 122.288 121.223 -0.006 0.000 2.592 304 L HA 0.093 4.433 4.340 0.000 0.000 0.227 304 L C -0.037 176.830 176.870 -0.006 0.000 1.127 304 L CA -0.098 54.739 54.840 -0.005 0.000 0.884 304 L CB -0.152 41.903 42.059 -0.006 0.000 1.065 304 L HN 0.287 nan 8.230 nan 0.000 0.457 305 N N 1.079 119.775 118.700 -0.006 0.000 2.714 305 N HA -0.144 4.596 4.740 0.000 0.000 0.252 305 N C -0.329 175.177 175.510 -0.007 0.000 1.014 305 N CA 0.935 53.981 53.050 -0.007 0.000 0.735 305 N CB -1.062 37.422 38.487 -0.005 0.000 0.924 305 N HN 0.278 nan 8.380 nan 0.000 0.540 306 V N -2.764 117.145 119.914 -0.009 0.000 2.630 306 V HA 0.576 4.696 4.120 0.000 0.000 0.305 306 V C 0.829 176.915 176.094 -0.013 0.000 1.046 306 V CA -0.643 61.651 62.300 -0.010 0.000 0.934 306 V CB 2.111 33.929 31.823 -0.009 0.000 1.003 306 V HN 0.103 nan 8.190 nan 0.000 0.451 307 T N 6.222 120.767 114.554 -0.014 0.000 2.727 307 T HA 0.385 4.735 4.350 0.000 0.000 0.295 307 T C -2.189 172.495 174.700 -0.026 0.000 0.915 307 T CA -0.382 61.706 62.100 -0.020 0.000 1.066 307 T CB 0.540 69.397 68.868 -0.019 0.000 0.891 307 T HN 0.816 nan 8.240 nan 0.000 0.516 308 P HA 0.179 nan 4.420 nan 0.000 0.271 308 P C 0.359 177.628 177.300 -0.051 0.000 1.216 308 P CA -0.531 62.547 63.100 -0.038 0.000 0.776 308 P CB 0.973 32.652 31.700 -0.035 0.000 0.881 309 L N 1.792 122.975 121.223 -0.067 0.000 2.168 309 L HA 0.282 4.622 4.340 0.000 0.000 0.203 309 L C 1.174 177.985 176.870 -0.097 0.000 1.078 309 L CA 1.395 56.179 54.840 -0.093 0.000 0.780 309 L CB -1.069 40.907 42.059 -0.137 0.000 0.939 309 L HN 0.574 nan 8.230 nan 0.000 0.451 310 A N -1.379 121.389 122.820 -0.086 0.000 2.609 310 A HA 0.648 4.968 4.320 0.000 0.000 0.291 310 A C -0.701 176.851 177.584 -0.054 0.000 1.096 310 A CA -0.622 51.366 52.037 -0.081 0.000 0.684 310 A CB 1.229 20.176 19.000 -0.089 0.000 1.282 310 A HN 0.017 nan 8.150 nan 0.000 0.412 311 R N 0.786 121.257 120.500 -0.048 0.000 2.474 311 R HA 0.666 5.006 4.340 0.000 0.000 0.295 311 R C -1.225 175.081 176.300 0.010 0.000 0.980 311 R CA -0.595 55.493 56.100 -0.019 0.000 0.934 311 R CB 0.761 31.046 30.300 -0.024 0.000 1.101 311 R HN 0.660 nan 8.270 nan 0.000 0.469 312 I N 5.334 125.928 120.570 0.040 0.000 2.301 312 I HA 0.066 4.236 4.170 0.000 0.000 0.292 312 I C 0.916 177.088 176.117 0.091 0.000 1.046 312 I CA -0.365 60.990 61.300 0.092 0.000 1.282 312 I CB 1.633 39.718 38.000 0.143 0.000 1.409 312 I HN 0.554 nan 8.210 nan 0.000 0.484 313 V N 5.920 125.882 119.914 0.080 0.000 2.374 313 V HA 0.248 4.368 4.120 0.000 0.000 0.241 313 V C 0.831 176.896 176.094 -0.048 0.000 1.034 313 V CA 1.078 63.401 62.300 0.037 0.000 1.037 313 V CB -0.055 31.818 31.823 0.084 0.000 0.682 313 V HN 0.849 nan 8.190 nan 0.000 0.463 314 A N -0.210 122.578 122.820 -0.054 0.000 2.610 314 A HA 0.796 5.116 4.320 0.000 0.000 0.291 314 A C -1.562 175.961 177.584 -0.102 0.000 1.086 314 A CA -0.480 51.410 52.037 -0.245 0.000 0.677 314 A CB 1.462 20.358 19.000 -0.174 0.000 1.278 314 A HN 0.414 nan 8.150 nan 0.000 0.414 315 F N -2.222 117.733 119.950 0.010 0.000 2.686 315 F HA 0.954 5.481 4.527 0.000 0.000 0.311 315 F C -0.253 175.560 175.800 0.022 0.000 1.128 315 F CA -0.700 57.310 58.000 0.017 0.000 0.946 315 F CB 1.343 40.357 39.000 0.023 0.000 1.336 315 F HN 1.453 nan 8.300 nan 0.000 0.457 316 A N 0.305 123.288 122.820 0.273 0.000 2.612 316 A HA 0.678 4.998 4.320 0.000 0.000 0.293 316 A C -2.190 175.492 177.584 0.163 0.000 1.075 316 A CA -0.797 51.346 52.037 0.178 0.000 0.680 316 A CB 1.697 20.756 19.000 0.099 0.000 1.279 316 A HN 0.759 nan 8.150 nan 0.000 0.411 317 D N 0.276 120.754 120.400 0.129 0.000 2.342 317 D HA 0.675 5.315 4.640 0.000 0.000 0.243 317 D C -0.334 176.022 176.300 0.092 0.000 1.019 317 D CA 0.076 54.138 54.000 0.104 0.000 0.864 317 D CB 2.243 43.095 40.800 0.086 0.000 1.315 317 D HN 0.875 nan 8.370 nan 0.000 0.468 318 A N 0.467 123.346 122.820 0.098 0.000 2.498 318 A HA 0.849 5.169 4.320 0.000 0.000 0.298 318 A C -1.421 176.212 177.584 0.083 0.000 1.075 318 A CA -0.600 51.493 52.037 0.094 0.000 0.714 318 A CB 2.072 21.163 19.000 0.152 0.000 1.299 318 A HN 0.597 nan 8.150 nan 0.000 0.407 319 A N 0.272 123.119 122.820 0.046 0.000 2.515 319 A HA 0.858 5.178 4.320 0.000 0.000 0.298 319 A C -0.373 177.209 177.584 -0.003 0.000 1.059 319 A CA 0.026 52.086 52.037 0.039 0.000 0.698 319 A CB 1.225 20.239 19.000 0.023 0.000 1.289 319 A HN 2.347 nan 8.150 nan 0.000 0.404 320 V N -1.391 118.534 119.914 0.018 0.000 3.105 320 V HA 0.822 4.942 4.120 0.000 0.000 0.311 320 V C -0.073 176.017 176.094 -0.006 0.000 1.287 320 V CA -0.975 61.316 62.300 -0.016 0.000 1.066 320 V CB 0.996 32.828 31.823 0.015 0.000 1.105 320 V HN 0.908 nan 8.190 nan 0.000 0.462 321 E N 1.802 121.989 120.200 -0.021 0.000 2.608 321 E HA 0.155 4.505 4.350 0.000 0.000 0.259 321 E C -1.924 174.693 176.600 0.028 0.000 0.951 321 E CA -0.904 55.483 56.400 -0.022 0.000 0.945 321 E CB 1.002 30.689 29.700 -0.023 0.000 0.916 321 E HN 0.544 nan 8.360 nan 0.000 0.477 322 P HA -0.217 nan 4.420 nan 0.000 0.216 322 P C 1.318 178.749 177.300 0.218 0.000 1.154 322 P CA 1.159 64.344 63.100 0.141 0.000 0.865 322 P CB 0.027 31.830 31.700 0.172 0.000 0.789 323 I N -0.923 119.727 120.570 0.134 0.000 2.614 323 I HA -0.165 4.006 4.170 0.000 0.000 0.258 323 I C 0.458 176.559 176.117 -0.027 0.000 1.189 323 I CA 1.531 62.885 61.300 0.091 0.000 1.462 323 I CB -0.071 37.952 38.000 0.037 0.000 1.092 323 I HN -0.160 nan 8.210 nan 0.000 0.442 324 D N 0.476 120.870 120.400 -0.010 0.000 2.370 324 D HA -0.013 4.627 4.640 0.000 0.000 0.230 324 D C 1.641 177.900 176.300 -0.068 0.000 1.143 324 D CA 0.030 53.980 54.000 -0.083 0.000 0.834 324 D CB -0.160 40.628 40.800 -0.019 0.000 0.944 324 D HN 0.454 nan 8.370 nan 0.000 0.504 325 F N 0.898 120.871 119.950 0.038 0.000 2.192 325 F HA -0.057 4.470 4.527 -0.000 0.000 0.301 325 F C -1.089 174.745 175.800 0.056 0.000 1.079 325 F CA 0.529 58.562 58.000 0.055 0.000 1.303 325 F CB -2.012 37.025 39.000 0.062 0.000 1.024 325 F HN -0.031 nan 8.300 nan 0.000 0.494 326 P HA -0.140 nan 4.420 nan 0.000 0.219 326 P C 1.684 178.942 177.300 -0.069 0.000 1.146 326 P CA 2.018 64.975 63.100 -0.239 0.000 0.808 326 P CB -0.333 31.121 31.700 -0.409 0.000 0.779 327 I N -5.713 114.827 120.570 -0.050 0.000 3.860 327 I HA 0.287 4.457 4.170 0.000 0.000 0.319 327 I C 1.868 178.027 176.117 0.071 0.000 1.279 327 I CA 0.255 61.543 61.300 -0.020 0.000 1.220 327 I CB -0.621 37.375 38.000 -0.007 0.000 1.027 327 I HN -0.249 nan 8.210 nan 0.000 0.428 328 A N 2.617 125.536 122.820 0.166 0.000 1.917 328 A HA -0.049 4.271 4.320 0.000 0.000 0.219 328 A C 0.178 177.869 177.584 0.179 0.000 1.182 328 A CA 1.787 53.970 52.037 0.244 0.000 0.633 328 A CB -1.956 17.174 19.000 0.215 0.000 0.819 328 A HN 0.405 nan 8.150 nan 0.000 0.448 329 P HA -0.088 nan 4.420 nan 0.000 0.221 329 P C 1.520 178.841 177.300 0.035 0.000 1.145 329 P CA 1.044 64.198 63.100 0.091 0.000 0.795 329 P CB -0.142 31.608 31.700 0.084 0.000 0.775 330 V N -1.426 118.434 119.914 -0.090 0.000 2.261 330 V HA -0.273 3.847 4.120 0.000 0.000 0.246 330 V C 2.101 178.059 176.094 -0.227 0.000 1.047 330 V CA 1.927 64.079 62.300 -0.246 0.000 1.015 330 V CB -1.542 29.978 31.823 -0.504 0.000 0.642 330 V HN 0.056 nan 8.190 nan 0.000 0.446 331 Y N 0.666 120.992 120.300 0.043 0.000 2.242 331 Y HA -0.025 4.525 4.550 0.000 0.000 0.291 331 Y C 2.514 178.447 175.900 0.055 0.000 1.137 331 Y CA 1.008 59.133 58.100 0.041 0.000 1.181 331 Y CB -1.108 37.370 38.460 0.030 0.000 0.989 331 Y HN 0.171 nan 8.280 nan 0.000 0.527 332 A N 0.340 123.277 122.820 0.195 0.000 1.877 332 A HA -0.118 4.202 4.320 0.000 0.000 0.216 332 A C 2.486 180.146 177.584 0.127 0.000 1.186 332 A CA 1.900 54.027 52.037 0.150 0.000 0.620 332 A CB -1.279 17.806 19.000 0.141 0.000 0.822 332 A HN 0.392 nan 8.150 nan 0.000 0.443 333 A N -0.476 122.424 122.820 0.133 0.000 1.908 333 A HA -0.094 4.226 4.320 0.000 0.000 0.218 333 A C 2.439 180.099 177.584 0.126 0.000 1.181 333 A CA 2.164 54.296 52.037 0.157 0.000 0.627 333 A CB -0.933 18.240 19.000 0.288 0.000 0.818 333 A HN 0.464 nan 8.150 nan 0.000 0.445 334 S N -0.424 115.340 115.700 0.107 0.000 2.382 334 S HA -0.171 4.299 4.470 0.000 0.000 0.228 334 S C 1.979 176.622 174.600 0.073 0.000 1.027 334 S CA 1.806 60.058 58.200 0.086 0.000 0.991 334 S CB -0.415 62.831 63.200 0.075 0.000 0.823 334 S HN 0.580 nan 8.310 nan 0.000 0.469 335 M N 0.590 120.241 119.600 0.084 0.000 2.117 335 M HA -0.090 4.390 4.480 0.000 0.000 0.262 335 M C 2.105 178.421 176.300 0.026 0.000 1.065 335 M CA 1.156 56.491 55.300 0.059 0.000 1.114 335 M CB -0.561 32.081 32.600 0.071 0.000 1.361 335 M HN 0.151 nan 8.290 nan 0.000 0.408 336 V N 0.601 120.532 119.914 0.029 0.000 2.307 336 V HA -0.245 3.875 4.120 0.000 0.000 0.245 336 V C 2.260 178.330 176.094 -0.040 0.000 1.045 336 V CA 1.618 63.913 62.300 -0.008 0.000 1.024 336 V CB -0.633 31.194 31.823 0.007 0.000 0.651 336 V HN 0.443 nan 8.190 nan 0.000 0.449 337 L N -0.185 121.023 121.223 -0.026 0.000 2.017 337 L HA -0.230 4.110 4.340 0.000 0.000 0.208 337 L C 2.603 179.447 176.870 -0.044 0.000 1.073 337 L CA 2.043 56.852 54.840 -0.050 0.000 0.745 337 L CB -0.659 41.395 42.059 -0.007 0.000 0.894 337 L HN 0.290 nan 8.230 nan 0.000 0.432 338 K N 0.120 120.511 120.400 -0.015 0.000 2.063 338 K HA -0.269 4.051 4.320 0.000 0.000 0.208 338 K C 1.839 178.422 176.600 -0.029 0.000 1.048 338 K CA 2.027 58.305 56.287 -0.014 0.000 0.928 338 K CB -0.108 32.395 32.500 0.005 0.000 0.713 338 K HN 0.188 nan 8.250 nan 0.000 0.442 339 D N -0.198 120.181 120.400 -0.036 0.000 2.123 339 D HA -0.133 4.507 4.640 0.000 0.000 0.196 339 D C 1.547 177.810 176.300 -0.063 0.000 0.992 339 D CA 1.234 55.203 54.000 -0.050 0.000 0.833 339 D CB 0.182 40.943 40.800 -0.064 0.000 0.954 339 D HN 0.072 nan 8.370 nan 0.000 0.455 340 V N -0.832 119.036 119.914 -0.078 0.000 3.506 340 V HA 0.263 4.383 4.120 0.000 0.000 0.263 340 V C 1.682 177.724 176.094 -0.087 0.000 1.203 340 V CA 0.689 62.935 62.300 -0.090 0.000 1.133 340 V CB -0.073 31.676 31.823 -0.123 0.000 0.802 340 V HN 0.481 nan 8.190 nan 0.000 0.459 341 G N 0.785 109.540 108.800 -0.076 0.000 2.149 341 G HA2 -0.226 3.734 3.960 0.000 0.000 0.235 341 G HA3 -0.226 3.734 3.960 0.000 0.000 0.235 341 G C -0.071 174.779 174.900 -0.085 0.000 1.018 341 G CA 0.297 45.359 45.100 -0.064 0.000 0.728 341 G HN 0.431 nan 8.290 nan 0.000 0.508 342 L N -0.946 120.204 121.223 -0.122 0.000 2.358 342 L HA 0.672 5.012 4.340 0.000 0.000 0.268 342 L C 0.779 177.597 176.870 -0.088 0.000 1.032 342 L CA -0.977 53.771 54.840 -0.154 0.000 0.805 342 L CB 1.304 43.179 42.059 -0.306 0.000 1.253 342 L HN 0.020 nan 8.230 nan 0.000 0.452 343 K N 0.171 120.532 120.400 -0.066 0.000 2.166 343 K HA 0.243 4.563 4.320 0.000 0.000 0.245 343 K C 0.609 177.227 176.600 0.031 0.000 0.967 343 K CA -0.785 55.498 56.287 -0.007 0.000 0.863 343 K CB 1.964 34.466 32.500 0.004 0.000 1.107 343 K HN 0.462 nan 8.250 nan 0.000 0.436 344 K N 0.581 121.045 120.400 0.106 0.000 2.160 344 K HA -0.221 4.099 4.320 0.000 0.000 0.206 344 K C 0.620 177.370 176.600 0.250 0.000 1.047 344 K CA 1.819 58.261 56.287 0.259 0.000 0.930 344 K CB -0.018 32.640 32.500 0.264 0.000 0.720 344 K HN 0.447 nan 8.250 nan 0.000 0.450 345 E N 1.360 121.642 120.200 0.136 0.000 2.347 345 E HA -0.103 4.247 4.350 0.000 0.000 0.196 345 E C 1.100 177.754 176.600 0.090 0.000 1.008 345 E CA 1.032 57.502 56.400 0.115 0.000 0.852 345 E CB -0.018 29.724 29.700 0.070 0.000 0.783 345 E HN 0.384 nan 8.360 nan 0.000 0.505 346 D N 0.152 120.581 120.400 0.048 0.000 2.363 346 D HA -0.036 4.604 4.640 0.000 0.000 0.220 346 D C 0.143 176.458 176.300 0.025 0.000 0.994 346 D CA 0.414 54.425 54.000 0.018 0.000 0.890 346 D CB 0.245 41.002 40.800 -0.072 0.000 0.906 346 D HN 0.144 nan 8.370 nan 0.000 0.530 347 I N 1.259 121.829 120.570 0.001 0.000 2.352 347 I HA 0.127 4.297 4.170 0.000 0.000 0.290 347 I C 1.421 177.535 176.117 -0.006 0.000 1.036 347 I CA -0.486 60.745 61.300 -0.114 0.000 1.336 347 I CB 0.970 38.654 38.000 -0.526 0.000 1.407 347 I HN -0.191 nan 8.210 nan 0.000 0.497 348 A N 6.938 129.756 122.820 -0.004 0.000 1.970 348 A HA 0.108 4.428 4.320 0.000 0.000 0.216 348 A C 1.013 178.625 177.584 0.047 0.000 1.170 348 A CA 0.789 52.846 52.037 0.033 0.000 0.645 348 A CB 0.205 19.214 19.000 0.015 0.000 0.816 348 A HN 0.709 nan 8.150 nan 0.000 0.447 349 M N -0.950 118.633 119.600 -0.028 0.000 2.277 349 M HA 0.457 4.937 4.480 0.000 0.000 0.282 349 M C -2.431 173.849 176.300 -0.034 0.000 1.074 349 M CA -0.454 54.871 55.300 0.043 0.000 0.954 349 M CB 1.340 33.952 32.600 0.020 0.000 1.672 349 M HN 0.283 nan 8.290 nan 0.000 0.471 350 W N 3.350 124.683 121.300 0.055 0.000 2.520 350 W HA 0.476 5.136 4.660 0.000 0.000 0.323 350 W C -0.211 176.351 176.519 0.072 0.000 1.062 350 W CA -0.257 57.122 57.345 0.056 0.000 1.215 350 W CB 1.085 30.571 29.460 0.043 0.000 1.340 350 W HN 0.376 nan 8.180 nan 0.000 0.516 351 E N 2.889 123.252 120.200 0.272 0.000 2.183 351 E HA 0.286 4.636 4.350 0.000 0.000 0.250 351 E C -1.175 175.544 176.600 0.198 0.000 0.901 351 E CA -0.594 55.933 56.400 0.210 0.000 0.741 351 E CB 1.676 31.475 29.700 0.166 0.000 1.182 351 E HN 0.150 nan 8.360 nan 0.000 0.425 352 V N 3.602 123.626 119.914 0.182 0.000 2.328 352 V HA 0.130 4.250 4.120 0.000 0.000 0.278 352 V C 0.426 176.562 176.094 0.070 0.000 1.021 352 V CA -0.992 61.385 62.300 0.128 0.000 0.838 352 V CB 1.063 32.941 31.823 0.092 0.000 0.999 352 V HN 0.480 nan 8.190 nan 0.000 0.447 353 N N 3.799 122.526 118.700 0.045 0.000 2.412 353 N HA -0.045 4.695 4.740 0.000 0.000 0.258 353 N C 0.564 176.040 175.510 -0.057 0.000 1.236 353 N CA 0.419 53.455 53.050 -0.022 0.000 0.882 353 N CB 0.507 38.959 38.487 -0.059 0.000 1.066 353 N HN 0.681 nan 8.380 nan 0.000 0.465 354 E N 2.905 123.053 120.200 -0.087 0.000 2.515 354 E HA 0.086 4.436 4.350 0.000 0.000 0.315 354 E C 0.827 177.321 176.600 -0.176 0.000 1.523 354 E CA -0.331 56.031 56.400 -0.064 0.000 1.704 354 E CB -0.107 29.613 29.700 0.033 0.000 1.395 354 E HN 0.668 nan 8.360 nan 0.000 0.490 355 A N 1.312 124.012 122.820 -0.200 0.000 1.892 355 A HA -0.144 4.176 4.320 0.000 0.000 0.218 355 A C 0.474 177.696 177.584 -0.604 0.000 1.188 355 A CA 1.365 53.211 52.037 -0.319 0.000 0.631 355 A CB -0.056 18.948 19.000 0.008 0.000 0.822 355 A HN 0.347 nan 8.150 nan 0.000 0.447 356 F N -3.556 116.421 119.950 0.044 0.000 2.601 356 F HA 0.400 4.927 4.527 0.000 0.000 0.309 356 F C 1.294 177.086 175.800 -0.013 0.000 1.089 356 F CA -0.338 57.692 58.000 0.050 0.000 0.940 356 F CB 1.542 40.574 39.000 0.052 0.000 1.273 356 F HN -0.110 nan 8.300 nan 0.000 0.450 357 S N 1.301 117.116 115.700 0.192 0.000 2.374 357 S HA -0.173 4.297 4.470 0.000 0.000 0.227 357 S C 2.116 176.639 174.600 -0.127 0.000 1.037 357 S CA 1.202 59.414 58.200 0.019 0.000 1.024 357 S CB -0.252 63.077 63.200 0.214 0.000 0.861 357 S HN 0.660 nan 8.310 nan 0.000 0.456 358 L N 2.213 123.446 121.223 0.017 0.000 2.034 358 L HA -0.170 4.170 4.340 0.000 0.000 0.217 358 L C 2.147 178.964 176.870 -0.089 0.000 1.077 358 L CA 2.038 56.852 54.840 -0.042 0.000 0.769 358 L CB -1.177 40.858 42.059 -0.039 0.000 0.890 358 L HN 0.227 nan 8.230 nan 0.000 0.435 359 V N -0.291 119.610 119.914 -0.022 0.000 2.287 359 V HA -0.278 3.842 4.120 0.000 0.000 0.248 359 V C 2.756 178.777 176.094 -0.123 0.000 1.053 359 V CA 1.680 63.958 62.300 -0.036 0.000 1.027 359 V CB -0.599 31.281 31.823 0.095 0.000 0.646 359 V HN 0.355 nan 8.190 nan 0.000 0.447 360 V N -0.224 119.556 119.914 -0.223 0.000 2.295 360 V HA -0.249 3.871 4.120 0.000 0.000 0.246 360 V C 2.320 178.229 176.094 -0.308 0.000 1.049 360 V CA 1.934 64.046 62.300 -0.314 0.000 1.024 360 V CB -0.629 30.851 31.823 -0.573 0.000 0.648 360 V HN 0.436 nan 8.190 nan 0.000 0.447 361 L N 0.229 121.247 121.223 -0.343 0.000 2.083 361 L HA -0.171 4.169 4.340 0.000 0.000 0.209 361 L C 2.765 179.539 176.870 -0.160 0.000 1.083 361 L CA 1.553 56.261 54.840 -0.220 0.000 0.752 361 L CB -0.845 41.112 42.059 -0.170 0.000 0.899 361 L HN 0.366 nan 8.230 nan 0.000 0.433 362 A N 0.077 122.806 122.820 -0.152 0.000 1.908 362 A HA -0.227 4.093 4.320 0.000 0.000 0.218 362 A C 2.119 179.614 177.584 -0.149 0.000 1.181 362 A CA 1.938 53.894 52.037 -0.135 0.000 0.627 362 A CB -0.642 18.281 19.000 -0.129 0.000 0.818 362 A HN 0.481 nan 8.150 nan 0.000 0.445 363 N N -0.284 118.320 118.700 -0.161 0.000 2.106 363 N HA -0.085 4.655 4.740 0.000 0.000 0.188 363 N C 1.801 177.174 175.510 -0.229 0.000 1.029 363 N CA 1.568 54.508 53.050 -0.183 0.000 0.848 363 N CB -0.263 38.131 38.487 -0.155 0.000 1.007 363 N HN 0.513 nan 8.380 nan 0.000 0.423 364 I N 1.693 122.131 120.570 -0.220 0.000 2.163 364 I HA -0.292 3.878 4.170 0.000 0.000 0.243 364 I C 2.619 178.626 176.117 -0.184 0.000 1.085 364 I CA 1.229 62.393 61.300 -0.225 0.000 1.347 364 I CB -0.191 37.709 38.000 -0.167 0.000 1.044 364 I HN 0.133 nan 8.210 nan 0.000 0.408 365 K N 0.861 121.173 120.400 -0.148 0.000 2.026 365 K HA -0.186 4.134 4.320 0.000 0.000 0.208 365 K C 2.211 178.737 176.600 -0.124 0.000 1.048 365 K CA 1.624 57.840 56.287 -0.118 0.000 0.929 365 K CB -0.037 32.404 32.500 -0.099 0.000 0.713 365 K HN 0.221 nan 8.250 nan 0.000 0.439 366 M N 0.317 119.829 119.600 -0.145 0.000 2.236 366 M HA -0.076 4.404 4.480 0.000 0.000 0.266 366 M C 1.931 178.137 176.300 -0.157 0.000 1.070 366 M CA 1.169 56.381 55.300 -0.147 0.000 1.137 366 M CB 0.079 32.572 32.600 -0.178 0.000 1.378 366 M HN 0.130 nan 8.290 nan 0.000 0.426 367 L N -0.275 120.830 121.223 -0.198 0.000 2.418 367 L HA 0.014 4.354 4.340 0.000 0.000 0.218 367 L C 0.108 176.869 176.870 -0.182 0.000 1.125 367 L CA 0.198 54.912 54.840 -0.209 0.000 0.835 367 L CB -0.202 41.659 42.059 -0.331 0.000 0.953 367 L HN 0.311 nan 8.230 nan 0.000 0.454 368 E N 1.417 121.515 120.200 -0.170 0.000 2.246 368 E HA -0.216 4.134 4.350 0.000 0.000 0.211 368 E C -0.319 176.193 176.600 -0.147 0.000 1.278 368 E CA 0.366 56.689 56.400 -0.129 0.000 0.694 368 E CB -1.805 27.846 29.700 -0.082 0.000 1.166 368 E HN 0.595 nan 8.360 nan 0.000 0.370 369 I N -2.814 117.619 120.570 -0.229 0.000 2.863 369 I HA 0.491 4.661 4.170 0.000 0.000 0.311 369 I C 0.418 176.432 176.117 -0.172 0.000 1.026 369 I CA -1.129 60.016 61.300 -0.258 0.000 1.077 369 I CB 1.389 39.021 38.000 -0.614 0.000 1.262 369 I HN -0.221 nan 8.210 nan 0.000 0.461 370 D N 4.372 124.715 120.400 -0.096 0.000 2.358 370 D HA 0.187 4.827 4.640 0.000 0.000 0.258 370 D C -1.719 174.560 176.300 -0.035 0.000 1.223 370 D CA -1.981 51.998 54.000 -0.034 0.000 0.886 370 D CB 1.468 42.283 40.800 0.024 0.000 1.120 370 D HN 0.309 nan 8.370 nan 0.000 0.482 371 P HA -0.139 nan 4.420 nan 0.000 0.219 371 P C 1.052 178.377 177.300 0.041 0.000 1.146 371 P CA 0.853 63.958 63.100 0.008 0.000 0.808 371 P CB 0.290 32.003 31.700 0.021 0.000 0.779 372 Q N -0.381 119.442 119.800 0.038 0.000 2.437 372 Q HA -0.069 4.271 4.340 0.000 0.000 0.210 372 Q C 1.305 177.350 176.000 0.075 0.000 0.972 372 Q CA 1.079 56.910 55.803 0.048 0.000 0.903 372 Q CB -0.340 28.421 28.738 0.037 0.000 0.967 372 Q HN 0.423 nan 8.270 nan 0.000 0.486 373 K N -0.012 120.450 120.400 0.104 0.000 2.358 373 K HA 0.202 4.522 4.320 0.000 0.000 0.197 373 K C -0.085 176.658 176.600 0.238 0.000 1.025 373 K CA -0.003 56.392 56.287 0.179 0.000 1.104 373 K CB 1.399 34.056 32.500 0.262 0.000 0.855 373 K HN -0.078 nan 8.250 nan 0.000 0.531 374 V N 2.824 122.839 119.914 0.169 0.000 2.417 374 V HA 0.140 4.260 4.120 0.000 0.000 0.291 374 V C -0.139 176.062 176.094 0.179 0.000 1.024 374 V CA -0.987 61.426 62.300 0.188 0.000 0.861 374 V CB 1.166 33.047 31.823 0.097 0.000 0.985 374 V HN 0.388 nan 8.190 nan 0.000 0.436 375 N N 3.595 122.411 118.700 0.193 0.000 2.688 375 N HA -0.175 4.565 4.740 0.000 0.000 0.258 375 N C 0.841 176.412 175.510 0.103 0.000 1.016 375 N CA 0.324 53.467 53.050 0.155 0.000 0.747 375 N CB -0.473 38.126 38.487 0.186 0.000 0.895 375 N HN 0.552 nan 8.380 nan 0.000 0.543 376 I N -0.218 120.422 120.570 0.118 0.000 2.361 376 I HA -0.155 4.015 4.170 0.000 0.000 0.251 376 I C 1.273 177.418 176.117 0.047 0.000 1.133 376 I CA 1.310 62.658 61.300 0.081 0.000 1.413 376 I CB -0.303 37.751 38.000 0.090 0.000 1.073 376 I HN 0.247 nan 8.210 nan 0.000 0.424 377 N N 1.040 119.775 118.700 0.058 0.000 2.389 377 N HA 0.331 5.071 4.740 0.000 0.000 0.260 377 N C 0.678 176.187 175.510 -0.001 0.000 1.191 377 N CA 0.631 53.684 53.050 0.005 0.000 0.885 377 N CB 1.032 39.505 38.487 -0.022 0.000 1.162 377 N HN 0.397 nan 8.380 nan 0.000 0.512 378 G N -0.846 107.946 108.800 -0.013 0.000 2.685 378 G HA2 0.182 4.142 3.960 0.000 0.000 0.387 378 G HA3 0.182 4.142 3.960 0.000 0.000 0.387 378 G C -0.239 174.640 174.900 -0.034 0.000 1.324 378 G CA -0.545 44.534 45.100 -0.035 0.000 0.878 378 G HN 0.596 nan 8.290 nan 0.000 0.527 379 G N -3.081 105.691 108.800 -0.047 0.000 2.494 379 G HA2 0.746 4.706 3.960 0.000 0.000 0.308 379 G HA3 0.746 4.706 3.960 0.000 0.000 0.308 379 G C 0.933 175.797 174.900 -0.060 0.000 1.263 379 G CA 1.166 46.246 45.100 -0.034 0.000 0.840 379 G HN 2.137 nan 8.290 nan 0.000 0.479 380 A N -0.810 121.966 122.820 -0.073 0.000 2.070 380 A HA 0.175 4.495 4.320 0.000 0.000 0.220 380 A C 2.420 179.952 177.584 -0.088 0.000 1.159 380 A CA 2.378 54.353 52.037 -0.104 0.000 0.656 380 A CB -0.512 18.328 19.000 -0.267 0.000 0.800 380 A HN 0.981 nan 8.150 nan 0.000 0.453 381 V N 0.498 120.365 119.914 -0.079 0.000 2.515 381 V HA -0.193 3.927 4.120 0.000 0.000 0.250 381 V C 2.700 178.652 176.094 -0.237 0.000 1.058 381 V CA 2.340 64.597 62.300 -0.072 0.000 1.064 381 V CB -0.343 31.505 31.823 0.042 0.000 0.675 381 V HN 0.816 nan 8.190 nan 0.000 0.461 382 S N -1.859 113.605 115.700 -0.392 0.000 2.539 382 S HA 0.221 4.691 4.470 0.000 0.000 0.226 382 S C 1.600 176.106 174.600 -0.157 0.000 1.054 382 S CA 0.007 57.798 58.200 -0.681 0.000 0.910 382 S CB 0.035 62.655 63.200 -0.967 0.000 0.818 382 S HN 0.428 nan 8.310 nan 0.000 0.490 383 L N 1.430 122.613 121.223 -0.067 0.000 2.416 383 L HA 0.414 4.754 4.340 0.000 0.000 0.216 383 L C 1.329 178.225 176.870 0.043 0.000 1.098 383 L CA 0.502 55.364 54.840 0.037 0.000 0.840 383 L CB -0.563 41.502 42.059 0.010 0.000 0.981 383 L HN 0.633 nan 8.230 nan 0.000 0.462 384 G N -0.253 108.562 108.800 0.025 0.000 2.612 384 G HA2 -0.204 3.756 3.960 0.000 0.000 0.686 384 G HA3 -0.204 3.756 3.960 0.000 0.000 0.686 384 G C -1.060 173.904 174.900 0.108 0.000 1.274 384 G CA -0.677 44.461 45.100 0.064 0.000 0.849 384 G HN 0.281 nan 8.290 nan 0.000 0.595 385 H N 0.912 119.968 119.070 -0.022 0.000 2.538 385 H HA 0.543 5.099 4.556 0.000 0.000 0.239 385 H C -2.589 172.722 175.328 -0.028 0.000 1.401 385 H CA -1.981 54.045 56.048 -0.037 0.000 1.499 385 H CB 1.092 30.808 29.762 -0.076 0.000 1.624 385 H HN 0.388 nan 8.280 nan 0.000 0.524 386 P HA 0.072 nan 4.420 nan 0.000 0.273 386 P C 1.725 178.942 177.300 -0.139 0.000 1.319 386 P CA -0.170 62.894 63.100 -0.061 0.000 0.885 386 P CB 0.108 31.812 31.700 0.007 0.000 1.015 387 I N 1.178 121.561 120.570 -0.312 0.000 2.151 387 I HA -0.161 4.009 4.170 0.000 0.000 0.243 387 I C 1.847 177.885 176.117 -0.131 0.000 1.080 387 I CA 2.024 63.072 61.300 -0.421 0.000 1.339 387 I CB -1.414 36.323 38.000 -0.438 0.000 1.039 387 I HN 0.244 nan 8.210 nan 0.000 0.409 388 G N 0.766 109.515 108.800 -0.083 0.000 2.559 388 G HA2 -0.122 3.838 3.960 0.000 0.000 0.216 388 G HA3 -0.122 3.838 3.960 0.000 0.000 0.216 388 G C 1.633 176.536 174.900 0.004 0.000 1.126 388 G CA 0.628 45.709 45.100 -0.031 0.000 0.778 388 G HN 0.474 nan 8.290 nan 0.000 0.543 389 M N 0.199 119.809 119.600 0.015 0.000 2.545 389 M HA 0.115 4.595 4.480 0.000 0.000 0.264 389 M C 2.239 178.580 176.300 0.068 0.000 1.155 389 M CA 0.735 56.059 55.300 0.040 0.000 1.162 389 M CB -0.059 32.563 32.600 0.037 0.000 1.330 389 M HN 0.138 nan 8.290 nan 0.000 0.479 390 S N 1.086 116.851 115.700 0.109 0.000 2.383 390 S HA -0.079 4.391 4.470 0.000 0.000 0.229 390 S C 1.869 176.522 174.600 0.089 0.000 1.030 390 S CA 1.465 59.743 58.200 0.130 0.000 1.002 390 S CB -0.859 62.484 63.200 0.238 0.000 0.829 390 S HN 0.743 nan 8.310 nan 0.000 0.467 391 G N 1.066 109.917 108.800 0.084 0.000 2.432 391 G HA2 -0.026 3.934 3.960 0.000 0.000 0.219 391 G HA3 -0.026 3.934 3.960 0.000 0.000 0.219 391 G C 1.459 176.392 174.900 0.055 0.000 1.135 391 G CA 0.881 46.019 45.100 0.064 0.000 0.767 391 G HN 0.584 nan 8.290 nan 0.000 0.550 392 A N 0.523 123.375 122.820 0.053 0.000 1.898 392 A HA 0.145 4.465 4.320 0.000 0.000 0.214 392 A C 2.270 179.895 177.584 0.069 0.000 1.183 392 A CA 1.522 53.590 52.037 0.051 0.000 0.622 392 A CB -0.396 18.631 19.000 0.045 0.000 0.824 392 A HN 0.336 nan 8.150 nan 0.000 0.444 393 R N 0.656 121.201 120.500 0.075 0.000 2.083 393 R HA -0.168 4.172 4.340 0.000 0.000 0.237 393 R C 2.098 178.470 176.300 0.120 0.000 1.137 393 R CA 2.167 58.321 56.100 0.090 0.000 0.951 393 R CB -0.623 29.718 30.300 0.068 0.000 0.851 393 R HN 0.688 nan 8.270 nan 0.000 0.434 394 I N -1.837 118.795 120.570 0.104 0.000 2.394 394 I HA -0.120 4.050 4.170 0.000 0.000 0.251 394 I C 1.835 178.034 176.117 0.137 0.000 1.136 394 I CA 0.972 62.349 61.300 0.130 0.000 1.425 394 I CB -0.327 37.732 38.000 0.098 0.000 1.079 394 I HN -0.050 nan 8.210 nan 0.000 0.425 395 V N 2.419 122.390 119.914 0.096 0.000 2.379 395 V HA -0.103 4.017 4.120 0.000 0.000 0.245 395 V C 2.894 179.026 176.094 0.064 0.000 1.044 395 V CA 2.111 64.451 62.300 0.066 0.000 1.036 395 V CB -1.377 30.471 31.823 0.041 0.000 0.664 395 V HN 0.629 nan 8.190 nan 0.000 0.453 396 G N -1.076 107.780 108.800 0.093 0.000 2.432 396 G HA2 -0.331 3.629 3.960 0.000 0.000 0.219 396 G HA3 -0.331 3.629 3.960 0.000 0.000 0.219 396 G C 1.448 176.465 174.900 0.195 0.000 1.135 396 G CA 1.245 46.413 45.100 0.114 0.000 0.767 396 G HN 0.634 nan 8.290 nan 0.000 0.550 397 H N 0.399 119.546 119.070 0.130 0.000 2.357 397 H HA 0.137 4.693 4.556 0.000 0.000 0.301 397 H C 2.548 177.933 175.328 0.094 0.000 1.082 397 H CA 1.178 57.317 56.048 0.151 0.000 1.342 397 H CB -0.259 29.587 29.762 0.140 0.000 1.389 397 H HN 0.247 nan 8.280 nan 0.000 0.511 398 L N -0.496 120.725 121.223 -0.005 0.000 2.042 398 L HA -0.222 4.118 4.340 0.000 0.000 0.210 398 L C 2.426 179.218 176.870 -0.129 0.000 1.076 398 L CA 1.831 56.622 54.840 -0.082 0.000 0.749 398 L CB -0.732 41.317 42.059 -0.017 0.000 0.893 398 L HN 0.368 nan 8.230 nan 0.000 0.432 399 T N -1.925 112.554 114.554 -0.125 0.000 2.699 399 T HA -0.228 4.122 4.350 0.000 0.000 0.268 399 T C 1.771 176.302 174.700 -0.282 0.000 1.036 399 T CA 1.416 63.389 62.100 -0.213 0.000 1.147 399 T CB -0.317 68.389 68.868 -0.269 0.000 0.862 399 T HN 0.395 nan 8.240 nan 0.000 0.446 400 H N 0.064 119.052 119.070 -0.137 0.000 2.448 400 H HA 0.343 4.899 4.556 0.000 0.000 0.292 400 H C 2.478 177.679 175.328 -0.212 0.000 1.035 400 H CA 1.131 57.087 56.048 -0.153 0.000 1.349 400 H CB -0.165 29.519 29.762 -0.130 0.000 1.425 400 H HN 0.411 nan 8.280 nan 0.000 0.539 401 A N 1.052 123.747 122.820 -0.208 0.000 2.030 401 A HA 0.129 4.449 4.320 0.000 0.000 0.215 401 A C 1.305 178.799 177.584 -0.149 0.000 1.164 401 A CA -0.163 51.727 52.037 -0.244 0.000 0.697 401 A CB -0.355 18.383 19.000 -0.437 0.000 0.827 401 A HN 0.114 nan 8.150 nan 0.000 0.457 402 L N 1.079 122.221 121.223 -0.134 0.000 2.483 402 L HA 0.063 4.403 4.340 0.000 0.000 0.276 402 L C 0.311 177.126 176.870 -0.092 0.000 1.213 402 L CA 0.061 54.839 54.840 -0.102 0.000 0.843 402 L CB 0.473 42.468 42.059 -0.106 0.000 1.107 402 L HN 0.257 nan 8.230 nan 0.000 0.487 403 K N 1.988 122.341 120.400 -0.078 0.000 2.098 403 K HA 0.178 4.498 4.320 0.000 0.000 0.257 403 K C -0.235 176.314 176.600 -0.085 0.000 0.999 403 K CA -0.732 55.512 56.287 -0.071 0.000 0.924 403 K CB 0.626 33.093 32.500 -0.055 0.000 1.028 403 K HN 0.486 nan 8.250 nan 0.000 0.466 404 Q N 0.369 120.122 119.800 -0.078 0.000 2.269 404 Q HA -0.088 4.252 4.340 0.000 0.000 0.300 404 Q C 0.653 176.589 176.000 -0.106 0.000 1.070 404 Q CA 1.446 57.196 55.803 -0.088 0.000 0.957 404 Q CB 0.044 28.741 28.738 -0.069 0.000 1.131 404 Q HN 0.879 nan 8.270 nan 0.000 0.377 405 G N 3.207 111.920 108.800 -0.146 0.000 2.225 405 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 405 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 405 G C -0.172 174.562 174.900 -0.277 0.000 0.988 405 G CA 0.321 45.304 45.100 -0.195 0.000 0.625 405 G HN 0.658 nan 8.290 nan 0.000 0.527 406 E N -0.277 119.795 120.200 -0.213 0.000 2.366 406 E HA 0.462 4.812 4.350 0.000 0.000 0.266 406 E C -0.578 175.860 176.600 -0.271 0.000 1.051 406 E CA -0.430 55.861 56.400 -0.181 0.000 0.884 406 E CB 0.569 30.214 29.700 -0.092 0.000 1.006 406 E HN 0.340 nan 8.360 nan 0.000 0.417 407 Y N 0.022 120.269 120.300 -0.088 0.000 2.323 407 Y HA 0.442 4.992 4.550 0.000 0.000 0.331 407 Y C 0.790 176.590 175.900 -0.167 0.000 1.092 407 Y CA -0.302 57.725 58.100 -0.120 0.000 1.150 407 Y CB 1.869 40.251 38.460 -0.132 0.000 1.200 407 Y HN 0.492 nan 8.280 nan 0.000 0.472 408 G N 3.222 112.018 108.800 -0.007 0.000 2.495 408 G HA2 0.614 4.574 3.960 0.000 0.000 0.318 408 G HA3 0.614 4.574 3.960 0.000 0.000 0.318 408 G C -2.072 172.725 174.900 -0.171 0.000 1.257 408 G CA -0.744 44.286 45.100 -0.117 0.000 0.962 408 G HN 0.621 nan 8.290 nan 0.000 0.483 409 L N 1.859 122.886 121.223 -0.326 0.000 2.349 409 L HA 0.782 5.122 4.340 0.000 0.000 0.278 409 L C 0.108 176.921 176.870 -0.094 0.000 0.996 409 L CA -0.753 53.905 54.840 -0.303 0.000 0.825 409 L CB 1.680 43.327 42.059 -0.686 0.000 1.243 409 L HN 0.651 nan 8.230 nan 0.000 0.412 410 A N 3.277 126.102 122.820 0.008 0.000 2.304 410 A HA 0.815 5.135 4.320 0.000 0.000 0.323 410 A C -0.523 177.127 177.584 0.110 0.000 1.195 410 A CA -0.275 51.813 52.037 0.084 0.000 0.826 410 A CB 1.352 20.397 19.000 0.075 0.000 1.184 410 A HN 0.686 nan 8.150 nan 0.000 0.496 411 S N 1.485 117.270 115.700 0.141 0.000 2.570 411 S HA 0.825 5.295 4.470 0.000 0.000 0.286 411 S C -0.827 173.839 174.600 0.109 0.000 1.099 411 S CA -0.571 57.709 58.200 0.133 0.000 0.913 411 S CB 1.430 64.729 63.200 0.166 0.000 1.085 411 S HN 1.256 nan 8.310 nan 0.000 0.480 412 I N 1.864 122.494 120.570 0.101 0.000 2.649 412 I HA 0.447 4.617 4.170 0.000 0.000 0.289 412 I C -0.416 175.765 176.117 0.106 0.000 1.222 412 I CA -0.703 60.651 61.300 0.089 0.000 1.046 412 I CB 1.239 39.283 38.000 0.074 0.000 1.272 412 I HN 1.226 nan 8.210 nan 0.000 0.425 413 C N 5.470 124.848 119.300 0.131 0.000 2.500 413 C HA 0.681 5.141 4.460 0.000 0.000 0.367 413 C C -0.238 174.811 174.990 0.098 0.000 1.283 413 C CA -0.336 58.789 59.018 0.178 0.000 2.456 413 C CB 0.442 28.391 27.740 0.347 0.000 2.457 413 C HN 0.873 nan 8.230 nan 0.000 0.632 414 N N 0.367 119.099 118.700 0.053 0.000 2.277 414 N HA 0.413 5.153 4.740 0.000 0.000 0.286 414 N C -0.284 175.130 175.510 -0.160 0.000 1.140 414 N CA -0.280 52.737 53.050 -0.055 0.000 0.799 414 N CB 1.708 40.190 38.487 -0.008 0.000 1.596 414 N HN 1.111 nan 8.380 nan 0.000 0.473 415 G N -0.784 107.859 108.800 -0.262 0.000 2.368 415 G HA2 0.317 4.277 3.960 0.000 0.000 0.233 415 G HA3 0.317 4.277 3.960 0.000 0.000 0.233 415 G C 1.181 176.046 174.900 -0.059 0.000 1.267 415 G CA 0.601 45.546 45.100 -0.258 0.000 0.873 415 G HN 1.434 nan 8.290 nan 0.000 0.539 416 G N 0.155 108.980 108.800 0.043 0.000 2.195 416 G HA2 0.235 4.195 3.960 0.000 0.000 0.224 416 G HA3 0.235 4.195 3.960 0.000 0.000 0.224 416 G C 1.345 176.334 174.900 0.149 0.000 0.990 416 G CA 0.853 46.056 45.100 0.171 0.000 0.639 416 G HN 2.685 nan 8.290 nan 0.000 0.514 417 G N -1.211 107.691 108.800 0.170 0.000 2.148 417 G HA2 0.339 4.299 3.960 0.000 0.000 0.203 417 G HA3 0.339 4.299 3.960 0.000 0.000 0.203 417 G C 1.101 176.094 174.900 0.154 0.000 0.993 417 G CA 0.861 46.075 45.100 0.190 0.000 0.661 417 G HN 2.008 nan 8.290 nan 0.000 0.518 418 G N -0.868 108.011 108.800 0.133 0.000 2.521 418 G HA2 1.031 4.991 3.960 0.000 0.000 0.323 418 G HA3 1.031 4.991 3.960 0.000 0.000 0.323 418 G C -0.188 174.791 174.900 0.132 0.000 1.211 418 G CA 0.088 45.254 45.100 0.110 0.000 0.979 418 G HN 1.704 nan 8.290 nan 0.000 0.490 419 A N -0.696 122.195 122.820 0.118 0.000 2.604 419 A HA 0.775 5.096 4.320 0.000 0.000 0.295 419 A C -0.523 177.124 177.584 0.104 0.000 1.067 419 A CA -0.476 51.632 52.037 0.119 0.000 0.683 419 A CB 1.346 20.431 19.000 0.142 0.000 1.281 419 A HN 0.962 nan 8.150 nan 0.000 0.407 420 S N -0.517 115.241 115.700 0.096 0.000 2.568 420 S HA 0.921 5.391 4.470 0.000 0.000 0.302 420 S C -0.240 174.425 174.600 0.107 0.000 1.082 420 S CA 0.075 58.332 58.200 0.095 0.000 1.009 420 S CB 1.767 65.007 63.200 0.066 0.000 1.069 420 S HN 1.971 nan 8.310 nan 0.000 0.500 421 A N 2.036 124.931 122.820 0.124 0.000 2.549 421 A HA 0.847 5.167 4.320 0.000 0.000 0.297 421 A C -1.208 176.465 177.584 0.150 0.000 1.061 421 A CA -0.605 51.507 52.037 0.125 0.000 0.690 421 A CB 1.569 20.644 19.000 0.125 0.000 1.287 421 A HN 0.804 nan 8.150 nan 0.000 0.402 422 M N 2.110 121.783 119.600 0.122 0.000 2.378 422 M HA 0.664 5.144 4.480 0.000 0.000 0.289 422 M C -2.289 174.057 176.300 0.077 0.000 1.136 422 M CA -0.851 54.539 55.300 0.150 0.000 0.917 422 M CB 1.804 34.481 32.600 0.128 0.000 1.669 422 M HN 0.790 nan 8.290 nan 0.000 0.461 423 L N 7.068 128.337 121.223 0.076 0.000 2.296 423 L HA 0.781 5.121 4.340 0.000 0.000 0.286 423 L C -1.234 175.680 176.870 0.073 0.000 1.023 423 L CA -0.386 54.471 54.840 0.028 0.000 0.812 423 L CB 1.423 43.471 42.059 -0.019 0.000 1.223 423 L HN 0.732 nan 8.230 nan 0.000 0.421 424 I N 1.435 122.042 120.570 0.062 0.000 2.892 424 I HA 0.632 4.802 4.170 0.000 0.000 0.306 424 I C -1.249 174.887 176.117 0.032 0.000 1.078 424 I CA -0.749 60.580 61.300 0.048 0.000 1.032 424 I CB 2.094 40.099 38.000 0.007 0.000 1.229 424 I HN 0.778 nan 8.210 nan 0.000 0.435 425 Q N 3.410 123.179 119.800 -0.052 0.000 2.330 425 Q HA 0.378 4.718 4.340 0.000 0.000 0.269 425 Q C -1.089 174.799 176.000 -0.186 0.000 1.022 425 Q CA -0.947 54.716 55.803 -0.234 0.000 0.796 425 Q CB 2.009 30.499 28.738 -0.412 0.000 1.271 425 Q HN 0.634 nan 8.270 nan 0.000 0.450 426 K N 2.865 123.146 120.400 -0.197 0.000 2.412 426 K HA 0.176 4.496 4.320 0.000 0.000 0.281 426 K C -0.891 175.624 176.600 -0.142 0.000 1.027 426 K CA -0.050 56.147 56.287 -0.150 0.000 0.989 426 K CB 0.319 32.737 32.500 -0.138 0.000 0.935 426 K HN 0.477 nan 8.250 nan 0.000 0.475 427 L N 0.000 121.157 121.223 -0.110 0.000 2.949 427 L HA 0.000 4.340 4.340 0.000 0.000 0.249 427 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 427 L CB 0.000 42.014 42.059 -0.074 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502