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 3p1j_1_C DATA FIRST_RESID 21 DATA SEQUENCE SELRIILVGK TGTGKSAAGN SILRXXXXXX XXXXXXXXXT CSKSQGSWXX DATA SEQUENCE REIVIIDTPD MFSWKDHCEA LYKEVQRCYL LSAPGPHVLL LVTQLGRYTS DATA SEQUENCE QDQQAAQRVK EIFGEDAMGH TIVLFTHKXX XNGGSLMDYM HDSDNKALSK DATA SEQUENCE LVAACGGRIC AFNNRAEGSN QDDQVKELMD CIEDLLMEKN GDHYTNGLYS DATA SEQUENCE LIQRSK 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.590 174.600 -0.017 0.000 1.055 21 S CA 0.000 58.202 58.200 0.004 0.000 1.107 21 S CB 0.000 63.201 63.200 0.001 0.000 0.593 22 E N 0.543 120.740 120.200 -0.005 0.000 2.390 22 E HA 0.618 4.968 4.350 0.000 0.000 0.261 22 E C -0.267 176.285 176.600 -0.080 0.000 1.076 22 E CA -0.726 55.666 56.400 -0.014 0.000 0.905 22 E CB 1.113 30.822 29.700 0.015 0.000 0.984 22 E HN 0.462 nan 8.360 nan 0.000 0.427 23 L N 2.450 123.615 121.223 -0.096 0.000 2.298 23 L HA 0.388 4.729 4.340 0.000 0.000 0.284 23 L C -0.909 175.983 176.870 0.036 0.000 1.013 23 L CA -0.466 54.265 54.840 -0.183 0.000 0.824 23 L CB 1.180 43.142 42.059 -0.161 0.000 1.221 23 L HN 0.517 nan 8.230 nan 0.000 0.418 24 R N 6.151 126.805 120.500 0.256 0.000 2.265 24 R HA 0.632 4.972 4.340 0.000 0.000 0.319 24 R C -1.025 175.320 176.300 0.076 0.000 1.006 24 R CA -0.400 55.779 56.100 0.132 0.000 0.880 24 R CB 1.195 31.538 30.300 0.071 0.000 1.077 24 R HN 0.632 nan 8.270 nan 0.000 0.454 25 I N 4.687 125.260 120.570 0.007 0.000 2.436 25 I HA 0.368 4.538 4.170 0.000 0.000 0.289 25 I C -0.195 175.883 176.117 -0.064 0.000 1.010 25 I CA -0.697 60.581 61.300 -0.035 0.000 1.098 25 I CB 1.813 39.783 38.000 -0.050 0.000 1.266 25 I HN 0.414 nan 8.210 nan 0.000 0.434 26 I N 6.671 127.179 120.570 -0.102 0.000 2.336 26 I HA 0.344 4.514 4.170 0.000 0.000 0.292 26 I C -0.389 175.665 176.117 -0.104 0.000 0.991 26 I CA -0.569 60.668 61.300 -0.106 0.000 1.227 26 I CB 1.355 39.253 38.000 -0.170 0.000 1.366 26 I HN 0.315 nan 8.210 nan 0.000 0.466 27 L N 7.494 128.664 121.223 -0.088 0.000 2.265 27 L HA 0.554 4.894 4.340 0.000 0.000 0.288 27 L C -0.351 176.479 176.870 -0.067 0.000 1.058 27 L CA -0.752 54.030 54.840 -0.097 0.000 0.809 27 L CB 1.181 43.169 42.059 -0.117 0.000 1.179 27 L HN 0.393 nan 8.230 nan 0.000 0.429 28 V N 0.045 119.932 119.914 -0.045 0.000 2.789 28 V HA 1.089 5.209 4.120 0.000 0.000 0.311 28 V C -0.121 175.964 176.094 -0.014 0.000 1.073 28 V CA -0.423 61.885 62.300 0.014 0.000 0.921 28 V CB 1.540 33.426 31.823 0.106 0.000 1.009 28 V HN 0.912 nan 8.190 nan 0.000 0.426 29 G N 2.611 111.410 108.800 -0.002 0.000 2.358 29 G HA2 0.383 4.343 3.960 0.000 0.000 0.303 29 G HA3 0.383 4.343 3.960 0.000 0.000 0.303 29 G C -1.068 173.831 174.900 -0.002 0.000 1.537 29 G CA -0.511 44.583 45.100 -0.010 0.000 0.928 29 G HN 1.345 nan 8.290 nan 0.000 0.656 30 K N -0.496 119.914 120.400 0.016 0.000 2.230 30 K HA 0.523 4.844 4.320 0.000 0.000 0.253 30 K C 0.204 176.837 176.600 0.055 0.000 1.008 30 K CA -0.010 56.313 56.287 0.060 0.000 0.910 30 K CB 0.283 32.813 32.500 0.050 0.000 0.994 30 K HN 0.346 nan 8.250 nan 0.000 0.495 31 T N 0.931 115.556 114.554 0.119 0.000 2.867 31 T HA 0.269 4.619 4.350 0.000 0.000 0.297 31 T C 0.988 175.722 174.700 0.057 0.000 0.989 31 T CA 0.672 62.834 62.100 0.103 0.000 1.159 31 T CB 0.348 69.334 68.868 0.196 0.000 0.928 31 T HN 0.917 nan 8.240 nan 0.000 0.538 32 G N 2.566 111.385 108.800 0.032 0.000 2.130 32 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 32 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 32 G C 0.697 175.604 174.900 0.013 0.000 0.999 32 G CA 0.305 45.417 45.100 0.021 0.000 0.686 32 G HN 1.004 nan 8.290 nan 0.000 0.515 33 T N -2.623 111.933 114.554 0.002 0.000 3.022 33 T HA 0.462 4.812 4.350 0.000 0.000 0.250 33 T C 2.093 176.784 174.700 -0.015 0.000 1.060 33 T CA 1.324 63.421 62.100 -0.006 0.000 1.013 33 T CB 0.659 69.514 68.868 -0.022 0.000 0.982 33 T HN 2.130 nan 8.240 nan 0.000 0.508 34 G N 1.918 110.707 108.800 -0.019 0.000 2.182 34 G HA2 -0.296 3.664 3.960 0.000 0.000 0.248 34 G HA3 -0.296 3.664 3.960 0.000 0.000 0.248 34 G C 0.558 175.421 174.900 -0.061 0.000 1.042 34 G CA 0.552 45.636 45.100 -0.027 0.000 0.775 34 G HN 0.581 nan 8.290 nan 0.000 0.501 35 K N 0.106 120.462 120.400 -0.073 0.000 1.977 35 K HA -0.092 4.228 4.320 0.000 0.000 0.218 35 K C 3.139 179.675 176.600 -0.108 0.000 1.051 35 K CA 2.630 58.855 56.287 -0.103 0.000 0.953 35 K CB -0.519 31.924 32.500 -0.096 0.000 0.727 35 K HN 0.733 nan 8.250 nan 0.000 0.445 36 S N 0.457 116.106 115.700 -0.085 0.000 2.374 36 S HA -0.171 4.299 4.470 0.000 0.000 0.227 36 S C 2.077 176.641 174.600 -0.059 0.000 1.037 36 S CA 1.955 60.110 58.200 -0.074 0.000 1.024 36 S CB -0.672 62.492 63.200 -0.061 0.000 0.861 36 S HN 0.466 nan 8.310 nan 0.000 0.456 37 A N 0.958 123.751 122.820 -0.046 0.000 1.972 37 A HA 0.350 4.670 4.320 0.000 0.000 0.219 37 A C 2.577 180.149 177.584 -0.019 0.000 1.169 37 A CA 1.879 53.905 52.037 -0.019 0.000 0.635 37 A CB -0.909 18.089 19.000 -0.003 0.000 0.810 37 A HN 0.992 nan 8.150 nan 0.000 0.446 38 A N -0.440 122.322 122.820 -0.096 0.000 1.898 38 A HA 0.183 4.503 4.320 0.000 0.000 0.216 38 A C 2.397 179.853 177.584 -0.213 0.000 1.181 38 A CA 1.748 53.636 52.037 -0.248 0.000 0.620 38 A CB -1.327 17.403 19.000 -0.450 0.000 0.819 38 A HN 0.681 nan 8.150 nan 0.000 0.442 39 G N 0.235 108.944 108.800 -0.151 0.000 2.440 39 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 39 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 39 G C 1.362 176.235 174.900 -0.045 0.000 1.154 39 G CA 1.121 46.158 45.100 -0.104 0.000 0.767 39 G HN 0.530 nan 8.290 nan 0.000 0.552 40 N N 0.815 119.502 118.700 -0.022 0.000 2.244 40 N HA -0.049 4.691 4.740 0.000 0.000 0.183 40 N C 2.486 178.023 175.510 0.045 0.000 1.016 40 N CA 1.156 54.212 53.050 0.010 0.000 0.866 40 N CB -0.271 38.222 38.487 0.009 0.000 0.980 40 N HN 0.231 nan 8.380 nan 0.000 0.430 41 S N 1.035 116.783 115.700 0.080 0.000 2.355 41 S HA 0.067 4.537 4.470 0.000 0.000 0.222 41 S C 2.096 176.788 174.600 0.152 0.000 1.031 41 S CA 0.501 58.798 58.200 0.161 0.000 0.993 41 S CB -0.111 63.312 63.200 0.373 0.000 0.859 41 S HN 0.237 nan 8.310 nan 0.000 0.453 42 I N 1.536 122.171 120.570 0.109 0.000 2.163 42 I HA -0.183 3.987 4.170 0.000 0.000 0.243 42 I C 1.813 177.961 176.117 0.051 0.000 1.085 42 I CA 1.264 62.585 61.300 0.036 0.000 1.347 42 I CB -0.370 37.593 38.000 -0.062 0.000 1.044 42 I HN 0.206 nan 8.210 nan 0.000 0.408 43 L N -0.258 120.996 121.223 0.051 0.000 2.492 43 L HA 0.083 4.423 4.340 0.000 0.000 0.223 43 L C 0.756 177.681 176.870 0.092 0.000 1.132 43 L CA 0.036 54.918 54.840 0.071 0.000 0.850 43 L CB -0.427 41.655 42.059 0.040 0.000 0.966 43 L HN 0.240 nan 8.230 nan 0.000 0.454 61 C N 2.211 121.438 119.300 -0.121 0.000 2.637 61 C HA 0.811 5.271 4.460 0.000 0.000 0.418 61 C C 1.342 176.291 174.990 -0.068 0.000 1.319 61 C CA 0.782 59.730 59.018 -0.117 0.000 1.949 61 C CB -0.635 27.064 27.740 -0.069 0.000 2.639 61 C HN 1.234 nan 8.230 nan 0.000 0.594 62 S N 1.447 117.106 115.700 -0.068 0.000 2.542 62 S HA 0.872 5.342 4.470 0.000 0.000 0.293 62 S C -0.404 174.177 174.600 -0.032 0.000 1.089 62 S CA -0.540 57.633 58.200 -0.044 0.000 0.961 62 S CB 0.910 64.081 63.200 -0.049 0.000 1.062 62 S HN 1.026 nan 8.310 nan 0.000 0.483 63 K N 0.462 120.852 120.400 -0.017 0.000 2.502 63 K HA 0.908 5.228 4.320 0.000 0.000 0.254 63 K C -0.408 176.188 176.600 -0.006 0.000 0.947 63 K CA -0.062 56.220 56.287 -0.009 0.000 0.834 63 K CB 0.598 33.101 32.500 0.005 0.000 1.112 63 K HN 1.820 nan 8.250 nan 0.000 0.427 64 S N 0.688 116.383 115.700 -0.008 0.000 2.513 64 S HA 0.805 5.275 4.470 0.000 0.000 0.299 64 S C 0.168 174.771 174.600 0.004 0.000 1.087 64 S CA -0.156 58.042 58.200 -0.002 0.000 1.012 64 S CB 0.982 64.179 63.200 -0.006 0.000 1.044 64 S HN 1.415 nan 8.310 nan 0.000 0.485 65 Q N 0.352 120.158 119.800 0.011 0.000 2.274 65 Q HA 0.857 5.197 4.340 0.000 0.000 0.260 65 Q C 0.227 176.242 176.000 0.026 0.000 0.974 65 Q CA -0.554 55.260 55.803 0.018 0.000 0.876 65 Q CB 1.415 30.163 28.738 0.017 0.000 1.297 65 Q HN 2.113 nan 8.270 nan 0.000 0.446 66 G N -1.059 107.764 108.800 0.038 0.000 2.749 66 G HA2 0.935 4.895 3.960 0.000 0.000 0.300 66 G HA3 0.935 4.895 3.960 0.000 0.000 0.300 66 G C -0.568 174.377 174.900 0.075 0.000 1.352 66 G CA 0.255 45.388 45.100 0.056 0.000 0.789 66 G HN 1.591 nan 8.290 nan 0.000 0.509 67 S N -1.437 114.326 115.700 0.105 0.000 2.588 67 S HA 0.843 5.313 4.470 0.000 0.000 0.275 67 S C -1.202 173.535 174.600 0.229 0.000 1.130 67 S CA -0.717 57.556 58.200 0.122 0.000 0.855 67 S CB 1.894 65.128 63.200 0.057 0.000 1.116 67 S HN 1.145 nan 8.310 nan 0.000 0.472 72 E N 1.373 121.593 120.200 0.034 0.000 2.167 72 E HA 0.737 5.087 4.350 0.000 0.000 0.284 72 E C 0.242 176.863 176.600 0.034 0.000 1.016 72 E CA 0.162 56.584 56.400 0.036 0.000 0.817 72 E CB 1.299 31.012 29.700 0.021 0.000 1.080 72 E HN 1.526 nan 8.360 nan 0.000 0.397 73 I N 0.769 121.369 120.570 0.051 0.000 2.321 73 I HA 0.801 4.971 4.170 0.000 0.000 0.291 73 I C 0.366 176.498 176.117 0.024 0.000 0.998 73 I CA -0.626 60.696 61.300 0.037 0.000 1.227 73 I CB 0.813 38.844 38.000 0.051 0.000 1.368 73 I HN 1.179 nan 8.210 nan 0.000 0.466 74 V N 6.241 126.164 119.914 0.016 0.000 2.328 74 V HA 0.782 4.903 4.120 0.000 0.000 0.278 74 V C -0.245 175.849 176.094 0.000 0.000 1.021 74 V CA -0.758 61.548 62.300 0.011 0.000 0.838 74 V CB 0.858 32.691 31.823 0.016 0.000 0.999 74 V HN 0.791 nan 8.190 nan 0.000 0.447 75 I N 6.051 126.614 120.570 -0.010 0.000 2.339 75 I HA 0.488 4.658 4.170 0.000 0.000 0.290 75 I C -0.860 175.240 176.117 -0.029 0.000 0.994 75 I CA -0.529 60.753 61.300 -0.029 0.000 1.191 75 I CB 1.755 39.729 38.000 -0.043 0.000 1.343 75 I HN 0.560 nan 8.210 nan 0.000 0.458 76 I N 5.783 126.333 120.570 -0.034 0.000 2.330 76 I HA 0.194 4.364 4.170 0.000 0.000 0.286 76 I C -0.051 176.031 176.117 -0.057 0.000 1.025 76 I CA -0.227 61.055 61.300 -0.030 0.000 1.197 76 I CB 0.801 38.801 38.000 0.000 0.000 1.358 76 I HN 0.425 nan 8.210 nan 0.000 0.467 77 D N 4.494 124.847 120.400 -0.078 0.000 2.302 77 D HA 0.378 5.018 4.640 0.000 0.000 0.248 77 D C -0.039 176.156 176.300 -0.174 0.000 1.094 77 D CA -0.038 53.892 54.000 -0.117 0.000 0.897 77 D CB 1.107 41.840 40.800 -0.112 0.000 1.200 77 D HN 0.559 nan 8.370 nan 0.000 0.429 78 T N 0.277 114.676 114.554 -0.258 0.000 2.940 78 T HA 0.735 5.085 4.350 0.000 0.000 0.288 78 T C -2.659 171.694 174.700 -0.578 0.000 1.033 78 T CA -2.036 59.748 62.100 -0.526 0.000 1.033 78 T CB 1.670 70.126 68.868 -0.686 0.000 1.079 78 T HN 0.099 nan 8.240 nan 0.000 0.496 79 P HA 0.289 nan 4.420 nan 0.000 0.274 79 P C 0.445 177.429 177.300 -0.527 0.000 1.231 79 P CA -0.423 62.355 63.100 -0.537 0.000 0.790 79 P CB 0.491 31.910 31.700 -0.469 0.000 0.951 80 D N 1.741 121.877 120.400 -0.441 0.000 2.182 80 D HA -0.158 4.482 4.640 0.000 0.000 0.201 80 D C 1.665 177.444 176.300 -0.869 0.000 0.986 80 D CA 1.513 55.250 54.000 -0.439 0.000 0.847 80 D CB -0.163 40.482 40.800 -0.257 0.000 0.942 80 D HN 0.518 nan 8.370 nan 0.000 0.467 81 M N -1.515 117.362 119.600 -1.204 0.000 2.446 81 M HA -0.078 4.402 4.480 0.000 0.000 0.263 81 M C 1.877 177.929 176.300 -0.412 0.000 1.066 81 M CA 1.243 55.748 55.300 -1.325 0.000 1.087 81 M CB -0.749 31.330 32.600 -0.869 0.000 1.406 81 M HN -0.129 nan 8.290 nan 0.000 0.459 82 F N 1.818 121.500 119.950 -0.446 0.000 2.216 82 F HA -0.157 4.370 4.527 0.000 0.000 0.300 82 F C 2.726 178.432 175.800 -0.157 0.000 1.085 82 F CA 1.011 58.862 58.000 -0.248 0.000 1.326 82 F CB -0.079 38.827 39.000 -0.157 0.000 1.027 82 F HN 0.450 nan 8.300 nan 0.000 0.497 83 S N -1.588 114.134 115.700 0.037 0.000 2.603 83 S HA -0.045 4.426 4.470 0.000 0.000 0.220 83 S C 0.212 174.966 174.600 0.257 0.000 0.967 83 S CA -0.408 57.861 58.200 0.115 0.000 0.920 83 S CB -0.350 62.924 63.200 0.124 0.000 0.773 83 S HN 0.119 nan 8.310 nan 0.000 0.529 84 W N 1.526 122.810 121.300 -0.026 0.000 2.253 84 W HA 0.651 5.311 4.660 0.000 0.000 0.348 84 W C 1.665 178.140 176.519 -0.075 0.000 1.229 84 W CA -1.193 56.122 57.345 -0.050 0.000 1.335 84 W CB 0.590 30.017 29.460 -0.054 0.000 1.165 84 W HN 0.154 nan 8.180 nan 0.000 0.631 85 K N 0.290 120.793 120.400 0.172 0.000 2.116 85 K HA 0.077 4.397 4.320 0.000 0.000 0.203 85 K C 0.760 177.415 176.600 0.092 0.000 1.052 85 K CA 1.687 58.029 56.287 0.092 0.000 0.952 85 K CB -1.467 31.064 32.500 0.051 0.000 0.729 85 K HN 0.616 nan 8.250 nan 0.000 0.446 86 D N -0.273 120.181 120.400 0.091 0.000 2.423 86 D HA 0.552 5.192 4.640 0.000 0.000 0.255 86 D C -0.471 175.776 176.300 -0.088 0.000 1.174 86 D CA -0.214 53.841 54.000 0.092 0.000 1.008 86 D CB 0.246 41.106 40.800 0.100 0.000 1.101 86 D HN 0.646 nan 8.370 nan 0.000 0.516 87 H N -2.527 116.556 119.070 0.021 0.000 2.768 87 H HA 0.652 5.208 4.556 0.000 0.000 0.371 87 H C -0.280 175.066 175.328 0.030 0.000 1.151 87 H CA -0.381 55.637 56.048 -0.050 0.000 1.165 87 H CB 1.994 31.716 29.762 -0.067 0.000 1.722 87 H HN 0.944 nan 8.280 nan 0.000 0.543 88 C N 0.002 119.360 119.300 0.098 0.000 3.320 88 C HA 0.728 5.188 4.460 0.000 0.000 0.335 88 C C 1.614 176.740 174.990 0.228 0.000 1.430 88 C CA 0.030 59.143 59.018 0.159 0.000 1.271 88 C CB 0.771 28.570 27.740 0.099 0.000 1.609 88 C HN 0.927 nan 8.230 nan 0.000 0.457 89 E N 0.530 120.859 120.200 0.215 0.000 2.070 89 E HA -0.085 4.265 4.350 0.000 0.000 0.197 89 E C 2.126 178.828 176.600 0.170 0.000 1.004 89 E CA 3.045 59.571 56.400 0.210 0.000 0.805 89 E CB -1.123 28.646 29.700 0.114 0.000 0.744 89 E HN 1.833 nan 8.360 nan 0.000 0.451 90 A N 0.001 122.879 122.820 0.097 0.000 1.940 90 A HA 0.072 4.392 4.320 0.000 0.000 0.219 90 A C 2.492 180.105 177.584 0.048 0.000 1.176 90 A CA 1.857 53.930 52.037 0.059 0.000 0.631 90 A CB -0.483 18.535 19.000 0.030 0.000 0.814 90 A HN 0.626 nan 8.150 nan 0.000 0.446 91 L N -1.559 119.662 121.223 -0.003 0.000 2.017 91 L HA -0.133 4.207 4.340 0.000 0.000 0.208 91 L C 2.318 179.133 176.870 -0.092 0.000 1.073 91 L CA 1.963 56.749 54.840 -0.089 0.000 0.745 91 L CB -0.781 41.102 42.059 -0.294 0.000 0.894 91 L HN 0.462 nan 8.230 nan 0.000 0.432 92 Y N 0.027 120.346 120.300 0.031 0.000 2.181 92 Y HA -0.235 4.315 4.550 0.000 0.000 0.288 92 Y C 2.698 178.604 175.900 0.011 0.000 1.146 92 Y CA 1.891 59.995 58.100 0.007 0.000 1.164 92 Y CB -0.538 37.925 38.460 0.004 0.000 0.982 92 Y HN 0.210 nan 8.280 nan 0.000 0.515 93 K N 0.269 120.771 120.400 0.171 0.000 2.057 93 K HA -0.194 4.127 4.320 0.000 0.000 0.207 93 K C 1.721 178.387 176.600 0.109 0.000 1.049 93 K CA 1.623 57.977 56.287 0.111 0.000 0.931 93 K CB 0.034 32.584 32.500 0.085 0.000 0.714 93 K HN 0.177 nan 8.250 nan 0.000 0.440 94 E N 0.476 120.753 120.200 0.128 0.000 2.208 94 E HA -0.093 4.257 4.350 0.000 0.000 0.193 94 E C 2.046 178.832 176.600 0.310 0.000 0.988 94 E CA 0.509 57.015 56.400 0.176 0.000 0.828 94 E CB -0.078 29.713 29.700 0.151 0.000 0.763 94 E HN 0.120 nan 8.360 nan 0.000 0.478 95 V N 1.493 121.544 119.914 0.229 0.000 2.307 95 V HA -0.301 3.819 4.120 0.000 0.000 0.245 95 V C 2.818 179.041 176.094 0.215 0.000 1.045 95 V CA 2.521 64.907 62.300 0.143 0.000 1.024 95 V CB -1.038 30.712 31.823 -0.122 0.000 0.651 95 V HN 0.387 nan 8.190 nan 0.000 0.449 96 Q N -0.045 119.827 119.800 0.119 0.000 2.084 96 Q HA -0.292 4.048 4.340 0.000 0.000 0.202 96 Q C 2.353 178.440 176.000 0.144 0.000 0.978 96 Q CA 3.011 58.865 55.803 0.085 0.000 0.844 96 Q CB -1.144 27.615 28.738 0.036 0.000 0.898 96 Q HN 0.727 nan 8.270 nan 0.000 0.426 97 R N -0.036 120.548 120.500 0.140 0.000 2.091 97 R HA -0.075 4.265 4.340 0.000 0.000 0.238 97 R C 2.684 179.079 176.300 0.158 0.000 1.136 97 R CA 1.791 57.964 56.100 0.123 0.000 0.959 97 R CB -2.059 28.294 30.300 0.088 0.000 0.856 97 R HN 0.964 nan 8.270 nan 0.000 0.437 98 C N -0.917 118.517 119.300 0.223 0.000 2.432 98 C HA -0.075 4.386 4.460 0.000 0.000 0.277 98 C C 2.416 177.552 174.990 0.244 0.000 1.249 98 C CA 1.034 60.199 59.018 0.245 0.000 1.725 98 C CB -1.220 26.754 27.740 0.389 0.000 2.028 98 C HN 0.713 nan 8.230 nan 0.000 0.477 99 Y N 1.008 121.392 120.300 0.140 0.000 2.145 99 Y HA -0.127 4.423 4.550 0.000 0.000 0.286 99 Y C 2.788 178.771 175.900 0.137 0.000 1.145 99 Y CA 2.533 60.661 58.100 0.046 0.000 1.148 99 Y CB -0.714 37.625 38.460 -0.202 0.000 0.981 99 Y HN 0.368 nan 8.280 nan 0.000 0.507 100 L N -0.583 120.785 121.223 0.242 0.000 2.046 100 L HA -0.139 4.201 4.340 0.000 0.000 0.208 100 L C 2.280 179.236 176.870 0.144 0.000 1.077 100 L CA 2.143 57.083 54.840 0.167 0.000 0.747 100 L CB -1.570 40.556 42.059 0.112 0.000 0.896 100 L HN 0.410 nan 8.230 nan 0.000 0.432 101 L N 0.278 121.580 121.223 0.132 0.000 2.217 101 L HA -0.092 4.248 4.340 0.000 0.000 0.211 101 L C 2.729 179.653 176.870 0.089 0.000 1.107 101 L CA 1.391 56.286 54.840 0.092 0.000 0.783 101 L CB -0.258 41.843 42.059 0.070 0.000 0.919 101 L HN 0.675 nan 8.230 nan 0.000 0.442 102 S N -0.980 114.805 115.700 0.141 0.000 2.540 102 S HA 0.319 4.789 4.470 0.000 0.000 0.218 102 S C 0.958 175.606 174.600 0.080 0.000 0.977 102 S CA -0.162 58.098 58.200 0.100 0.000 0.918 102 S CB 0.006 63.273 63.200 0.113 0.000 0.806 102 S HN 0.157 nan 8.310 nan 0.000 0.496 103 A N 3.615 126.557 122.820 0.203 0.000 2.531 103 A HA 0.406 4.726 4.320 0.000 0.000 0.236 103 A C -0.732 176.807 177.584 -0.075 0.000 1.062 103 A CA -0.912 51.224 52.037 0.164 0.000 0.760 103 A CB -0.040 19.094 19.000 0.223 0.000 0.995 103 A HN 0.403 nan 8.150 nan 0.000 0.501 104 P HA 0.218 nan 4.420 nan 0.000 0.249 104 P C 0.427 177.334 177.300 -0.656 0.000 1.241 104 P CA 1.113 64.061 63.100 -0.254 0.000 0.781 104 P CB -0.034 31.519 31.700 -0.245 0.000 1.088 105 G N 0.530 108.780 108.800 -0.917 0.000 2.329 105 G HA2 0.171 4.131 3.960 0.000 0.000 0.308 105 G HA3 0.171 4.131 3.960 0.000 0.000 0.308 105 G C -3.641 170.876 174.900 -0.638 0.000 1.587 105 G CA -0.905 43.475 45.100 -1.199 0.000 0.978 105 G HN -0.243 nan 8.290 nan 0.000 0.685 106 P HA 0.322 nan 4.420 nan 0.000 0.285 106 P C 0.077 177.253 177.300 -0.207 0.000 1.259 106 P CA -0.066 62.883 63.100 -0.252 0.000 0.794 106 P CB 1.234 32.794 31.700 -0.233 0.000 0.940 107 H N 0.703 119.771 119.070 -0.003 0.000 2.436 107 H HA 0.158 4.714 4.556 0.000 0.000 0.294 107 H C 0.709 176.134 175.328 0.161 0.000 1.048 107 H CA 1.018 57.133 56.048 0.111 0.000 1.353 107 H CB 0.345 30.156 29.762 0.082 0.000 1.414 107 H HN 0.141 nan 8.280 nan 0.000 0.536 108 V N 0.374 120.373 119.914 0.143 0.000 2.969 108 V HA 0.328 4.448 4.120 0.000 0.000 0.304 108 V C -1.758 174.301 176.094 -0.057 0.000 1.192 108 V CA -0.976 61.360 62.300 0.061 0.000 0.962 108 V CB 1.900 33.750 31.823 0.045 0.000 1.045 108 V HN 0.054 nan 8.190 nan 0.000 0.428 109 L N 6.479 127.639 121.223 -0.105 0.000 2.280 109 L HA 0.559 4.899 4.340 0.000 0.000 0.287 109 L C -0.342 176.460 176.870 -0.113 0.000 1.023 109 L CA -0.118 54.620 54.840 -0.169 0.000 0.819 109 L CB 1.565 43.470 42.059 -0.257 0.000 1.212 109 L HN 0.510 nan 8.230 nan 0.000 0.420 110 L N 4.753 125.909 121.223 -0.112 0.000 2.255 110 L HA 0.309 4.649 4.340 0.000 0.000 0.289 110 L C -0.530 176.278 176.870 -0.104 0.000 1.046 110 L CA -0.654 54.120 54.840 -0.111 0.000 0.816 110 L CB 1.268 43.243 42.059 -0.141 0.000 1.197 110 L HN 0.431 nan 8.230 nan 0.000 0.427 111 L N 6.241 127.407 121.223 -0.094 0.000 2.282 111 L HA 0.290 4.630 4.340 0.000 0.000 0.287 111 L C -0.258 176.536 176.870 -0.127 0.000 1.075 111 L CA -0.013 54.779 54.840 -0.080 0.000 0.839 111 L CB 1.067 43.097 42.059 -0.048 0.000 1.219 111 L HN 0.187 nan 8.230 nan 0.000 0.434 112 V N 4.735 124.578 119.914 -0.119 0.000 2.432 112 V HA 0.458 4.578 4.120 0.000 0.000 0.271 112 V C 0.593 176.616 176.094 -0.119 0.000 1.046 112 V CA -0.142 62.073 62.300 -0.141 0.000 0.945 112 V CB 0.863 32.606 31.823 -0.133 0.000 0.992 112 V HN 0.859 nan 8.190 nan 0.000 0.471 113 T N 3.862 118.315 114.554 -0.169 0.000 2.901 113 T HA 0.384 4.734 4.350 0.000 0.000 0.293 113 T C -0.784 173.899 174.700 -0.027 0.000 1.084 113 T CA -0.536 61.501 62.100 -0.104 0.000 1.008 113 T CB 1.878 70.675 68.868 -0.118 0.000 1.170 113 T HN 0.722 nan 8.240 nan 0.000 0.509 114 Q N 1.900 121.741 119.800 0.068 0.000 2.279 114 Q HA 0.353 4.693 4.340 0.000 0.000 0.256 114 Q C -0.651 175.465 176.000 0.194 0.000 0.937 114 Q CA -0.742 55.128 55.803 0.111 0.000 0.933 114 Q CB 1.224 30.002 28.738 0.067 0.000 1.189 114 Q HN 0.458 nan 8.270 nan 0.000 0.417 115 L N 2.900 124.252 121.223 0.215 0.000 2.562 115 L HA 0.172 4.512 4.340 0.000 0.000 0.271 115 L C 0.986 177.662 176.870 -0.323 0.000 1.167 115 L CA 1.937 56.824 54.840 0.078 0.000 0.917 115 L CB -0.269 41.862 42.059 0.119 0.000 1.187 115 L HN 0.911 nan 8.230 nan 0.000 0.482 116 G N 2.185 110.352 108.800 -1.056 0.000 2.254 116 G HA2 -0.152 3.808 3.960 0.000 0.000 0.225 116 G HA3 -0.152 3.808 3.960 0.000 0.000 0.225 116 G C 0.326 175.042 174.900 -0.307 0.000 1.003 116 G CA 0.219 44.734 45.100 -0.976 0.000 0.622 116 G HN 1.106 nan 8.290 nan 0.000 0.507 117 R N -0.879 119.590 120.500 -0.051 0.000 2.422 117 R HA 0.748 5.088 4.340 0.000 0.000 0.307 117 R C -1.125 175.334 176.300 0.264 0.000 1.004 117 R CA -0.136 56.037 56.100 0.121 0.000 0.882 117 R CB 0.879 31.212 30.300 0.055 0.000 1.164 117 R HN 1.089 nan 8.270 nan 0.000 0.489 118 Y N 2.303 122.719 120.300 0.193 0.000 2.402 118 Y HA 0.499 5.049 4.550 0.000 0.000 0.325 118 Y C 0.336 176.305 175.900 0.115 0.000 1.009 118 Y CA -0.207 57.997 58.100 0.173 0.000 1.278 118 Y CB 2.020 40.629 38.460 0.248 0.000 1.105 118 Y HN 0.903 nan 8.280 nan 0.000 0.476 119 T N -0.233 114.180 114.554 -0.235 0.000 2.870 119 T HA 0.525 4.875 4.350 0.000 0.000 0.277 119 T C 1.421 175.972 174.700 -0.248 0.000 1.000 119 T CA -0.099 61.913 62.100 -0.147 0.000 0.982 119 T CB 1.072 69.899 68.868 -0.069 0.000 1.249 119 T HN 0.600 nan 8.240 nan 0.000 0.589 120 S N -0.370 115.261 115.700 -0.115 0.000 2.419 120 S HA -0.164 4.306 4.470 0.000 0.000 0.235 120 S C 2.016 176.556 174.600 -0.101 0.000 1.019 120 S CA 1.767 59.917 58.200 -0.084 0.000 0.982 120 S CB -0.958 62.221 63.200 -0.035 0.000 0.789 120 S HN 0.778 nan 8.310 nan 0.000 0.490 121 Q N 0.389 120.124 119.800 -0.108 0.000 2.119 121 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 121 Q C 1.308 177.243 176.000 -0.107 0.000 0.972 121 Q CA 1.368 57.129 55.803 -0.071 0.000 0.847 121 Q CB -0.113 28.598 28.738 -0.046 0.000 0.903 121 Q HN 0.681 nan 8.270 nan 0.000 0.433 122 D N 0.421 120.665 120.400 -0.261 0.000 2.149 122 D HA -0.163 4.477 4.640 0.000 0.000 0.201 122 D C 1.855 177.975 176.300 -0.299 0.000 0.972 122 D CA 0.792 54.573 54.000 -0.365 0.000 0.835 122 D CB -0.008 40.324 40.800 -0.780 0.000 0.966 122 D HN 0.293 nan 8.370 nan 0.000 0.476 123 Q N 0.778 120.383 119.800 -0.324 0.000 2.084 123 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 123 Q C 2.141 178.143 176.000 0.002 0.000 0.978 123 Q CA 1.400 57.166 55.803 -0.063 0.000 0.844 123 Q CB 0.107 28.831 28.738 -0.022 0.000 0.898 123 Q HN 0.073 nan 8.270 nan 0.000 0.426 124 Q N 0.214 120.005 119.800 -0.015 0.000 2.050 124 Q HA -0.123 4.218 4.340 0.000 0.000 0.202 124 Q C 1.825 177.848 176.000 0.039 0.000 0.980 124 Q CA 2.063 57.879 55.803 0.022 0.000 0.840 124 Q CB -0.494 28.262 28.738 0.029 0.000 0.898 124 Q HN 0.439 nan 8.270 nan 0.000 0.424 125 A N 0.401 123.241 122.820 0.033 0.000 1.908 125 A HA -0.122 4.198 4.320 0.000 0.000 0.218 125 A C 2.310 179.933 177.584 0.066 0.000 1.181 125 A CA 2.107 54.176 52.037 0.053 0.000 0.627 125 A CB -1.287 17.736 19.000 0.037 0.000 0.818 125 A HN 0.558 nan 8.150 nan 0.000 0.445 126 A N -1.357 121.505 122.820 0.070 0.000 1.930 126 A HA -0.138 4.183 4.320 0.000 0.000 0.217 126 A C 2.139 179.770 177.584 0.079 0.000 1.175 126 A CA 2.041 54.131 52.037 0.089 0.000 0.627 126 A CB -0.433 18.647 19.000 0.134 0.000 0.815 126 A HN 0.521 nan 8.150 nan 0.000 0.443 127 Q N -0.092 119.749 119.800 0.068 0.000 2.079 127 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 127 Q C 2.164 178.195 176.000 0.051 0.000 0.974 127 Q CA 1.526 57.364 55.803 0.058 0.000 0.840 127 Q CB -0.254 28.514 28.738 0.050 0.000 0.898 127 Q HN 0.491 nan 8.270 nan 0.000 0.430 128 R N -0.398 120.128 120.500 0.044 0.000 2.096 128 R HA -0.067 4.273 4.340 0.000 0.000 0.235 128 R C 2.261 178.573 176.300 0.020 0.000 1.127 128 R CA 1.229 57.336 56.100 0.012 0.000 0.968 128 R CB -1.077 29.223 30.300 0.001 0.000 0.861 128 R HN 0.254 nan 8.270 nan 0.000 0.440 129 V N 1.679 121.654 119.914 0.101 0.000 2.255 129 V HA -0.271 3.849 4.120 0.000 0.000 0.247 129 V C 2.334 178.553 176.094 0.210 0.000 1.051 129 V CA 1.848 64.281 62.300 0.221 0.000 1.018 129 V CB -0.416 31.511 31.823 0.173 0.000 0.641 129 V HN 0.332 nan 8.190 nan 0.000 0.445 130 K N -0.330 120.141 120.400 0.120 0.000 2.097 130 K HA -0.207 4.114 4.320 0.000 0.000 0.206 130 K C 2.135 178.785 176.600 0.083 0.000 1.049 130 K CA 1.708 58.056 56.287 0.102 0.000 0.933 130 K CB -0.178 32.367 32.500 0.074 0.000 0.717 130 K HN 0.589 nan 8.250 nan 0.000 0.442 131 E N 0.549 120.772 120.200 0.038 0.000 2.072 131 E HA -0.092 4.258 4.350 0.000 0.000 0.190 131 E C 2.032 178.594 176.600 -0.063 0.000 0.982 131 E CA 0.798 57.196 56.400 -0.003 0.000 0.803 131 E CB 0.024 29.717 29.700 -0.012 0.000 0.755 131 E HN 0.252 nan 8.360 nan 0.000 0.453 132 I N -0.231 120.239 120.570 -0.166 0.000 2.286 132 I HA -0.184 3.986 4.170 0.000 0.000 0.245 132 I C 1.377 177.265 176.117 -0.382 0.000 1.104 132 I CA 1.110 62.158 61.300 -0.420 0.000 1.397 132 I CB 0.067 37.584 38.000 -0.805 0.000 1.072 132 I HN 0.041 nan 8.210 nan 0.000 0.417 133 F N 0.398 120.431 119.950 0.138 0.000 2.704 133 F HA 0.455 4.982 4.527 0.000 0.000 0.304 133 F C 1.062 177.032 175.800 0.283 0.000 1.094 133 F CA 0.118 58.263 58.000 0.243 0.000 1.275 133 F CB 0.156 39.235 39.000 0.131 0.000 1.073 133 F HN 0.043 nan 8.300 nan 0.000 0.586 134 G N 0.606 109.585 108.800 0.299 0.000 2.650 134 G HA2 0.111 4.071 3.960 0.000 0.000 0.686 134 G HA3 0.111 4.071 3.960 0.000 0.000 0.686 134 G C 0.437 175.451 174.900 0.190 0.000 1.205 134 G CA -0.260 44.990 45.100 0.250 0.000 0.781 134 G HN 0.265 nan 8.290 nan 0.000 0.648 135 E N 0.167 120.451 120.200 0.140 0.000 2.130 135 E HA -0.202 4.148 4.350 0.000 0.000 0.196 135 E C 1.970 178.627 176.600 0.095 0.000 0.998 135 E CA 2.285 58.745 56.400 0.100 0.000 0.806 135 E CB -0.533 29.218 29.700 0.084 0.000 0.738 135 E HN 0.709 nan 8.360 nan 0.000 0.459 136 D N -0.326 120.169 120.400 0.158 0.000 2.309 136 D HA 0.055 4.695 4.640 0.000 0.000 0.212 136 D C 2.075 178.394 176.300 0.032 0.000 0.968 136 D CA 1.059 55.175 54.000 0.194 0.000 0.882 136 D CB -0.325 40.695 40.800 0.367 0.000 0.918 136 D HN 0.525 nan 8.370 nan 0.000 0.503 137 A N 0.593 123.274 122.820 -0.232 0.000 2.019 137 A HA -0.168 4.152 4.320 0.000 0.000 0.219 137 A C 2.041 179.456 177.584 -0.283 0.000 1.164 137 A CA 0.945 52.579 52.037 -0.671 0.000 0.644 137 A CB -0.357 18.379 19.000 -0.440 0.000 0.805 137 A HN 0.108 nan 8.150 nan 0.000 0.449 138 M N -0.542 118.996 119.600 -0.103 0.000 2.279 138 M HA -0.108 4.372 4.480 0.000 0.000 0.264 138 M C 2.151 178.429 176.300 -0.037 0.000 1.062 138 M CA 1.290 56.562 55.300 -0.046 0.000 1.099 138 M CB -1.769 30.828 32.600 -0.006 0.000 1.394 138 M HN 0.480 nan 8.290 nan 0.000 0.426 139 G N -1.231 107.560 108.800 -0.015 0.000 2.509 139 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 139 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 139 G C 1.258 176.077 174.900 -0.135 0.000 1.124 139 G CA 0.501 45.587 45.100 -0.023 0.000 0.776 139 G HN 0.570 nan 8.290 nan 0.000 0.547 140 H N -0.563 118.433 119.070 -0.122 0.000 2.674 140 H HA 0.149 4.705 4.556 0.000 0.000 0.274 140 H C -0.016 175.237 175.328 -0.125 0.000 1.121 140 H CA -0.005 55.977 56.048 -0.110 0.000 1.132 140 H CB 0.847 30.525 29.762 -0.140 0.000 1.606 140 H HN 0.125 nan 8.280 nan 0.000 0.558 141 T N 2.244 116.773 114.554 -0.041 0.000 2.837 141 T HA 0.436 4.786 4.350 0.000 0.000 0.285 141 T C 0.478 175.156 174.700 -0.038 0.000 0.984 141 T CA -0.252 61.816 62.100 -0.055 0.000 1.049 141 T CB 1.608 70.440 68.868 -0.060 0.000 0.947 141 T HN 0.101 nan 8.240 nan 0.000 0.472 142 I N 2.603 123.150 120.570 -0.038 0.000 2.465 142 I HA 0.366 4.536 4.170 0.000 0.000 0.291 142 I C -0.442 175.655 176.117 -0.034 0.000 1.014 142 I CA -1.192 60.096 61.300 -0.020 0.000 1.093 142 I CB 2.045 40.036 38.000 -0.016 0.000 1.267 142 I HN 0.282 nan 8.210 nan 0.000 0.431 143 V N 6.744 126.653 119.914 -0.008 0.000 2.406 143 V HA 0.262 4.383 4.120 0.000 0.000 0.272 143 V C -0.133 175.910 176.094 -0.085 0.000 1.043 143 V CA -0.498 61.746 62.300 -0.093 0.000 0.915 143 V CB 1.311 33.068 31.823 -0.110 0.000 0.988 143 V HN 0.395 nan 8.190 nan 0.000 0.466 144 L N 5.931 127.040 121.223 -0.191 0.000 2.282 144 L HA 0.584 4.924 4.340 0.000 0.000 0.288 144 L C -0.798 175.963 176.870 -0.180 0.000 1.033 144 L CA 0.184 54.974 54.840 -0.083 0.000 0.807 144 L CB 0.951 42.927 42.059 -0.137 0.000 1.209 144 L HN 0.492 nan 8.230 nan 0.000 0.423 145 F N 3.184 123.214 119.950 0.134 0.000 2.308 145 F HA 0.346 4.874 4.527 0.000 0.000 0.370 145 F C 0.695 176.626 175.800 0.217 0.000 1.100 145 F CA -0.699 57.399 58.000 0.164 0.000 1.108 145 F CB 1.121 40.227 39.000 0.176 0.000 1.293 145 F HN 0.490 nan 8.300 nan 0.000 0.478 146 T N 0.782 115.492 114.554 0.259 0.000 2.910 146 T HA 0.480 4.830 4.350 0.000 0.000 0.293 146 T C -0.333 174.513 174.700 0.243 0.000 1.015 146 T CA -0.362 61.865 62.100 0.212 0.000 1.094 146 T CB 1.209 70.133 68.868 0.093 0.000 0.968 146 T HN 0.741 nan 8.240 nan 0.000 0.521 147 H N -1.341 117.794 119.070 0.109 0.000 2.905 147 H HA 0.729 5.285 4.556 0.000 0.000 0.280 147 H C -1.456 173.900 175.328 0.047 0.000 1.445 147 H CA -1.038 55.046 56.048 0.060 0.000 1.165 147 H CB 0.973 30.762 29.762 0.046 0.000 1.857 147 H HN 0.621 nan 8.280 nan 0.000 0.567 153 G N -0.785 107.999 108.800 -0.028 0.000 2.471 153 G HA2 0.204 4.164 3.960 0.000 0.000 0.219 153 G HA3 0.204 4.164 3.960 0.000 0.000 0.219 153 G C 1.655 176.525 174.900 -0.049 0.000 1.125 153 G CA 2.200 47.287 45.100 -0.022 0.000 0.775 153 G HN 1.488 nan 8.290 nan 0.000 0.548 154 G N 0.835 109.604 108.800 -0.053 0.000 2.402 154 G HA2 0.058 4.018 3.960 0.000 0.000 0.216 154 G HA3 0.058 4.018 3.960 0.000 0.000 0.216 154 G C 2.145 177.007 174.900 -0.064 0.000 1.162 154 G CA 1.651 46.718 45.100 -0.054 0.000 0.777 154 G HN 0.606 nan 8.290 nan 0.000 0.539 155 S N 0.454 116.101 115.700 -0.088 0.000 2.382 155 S HA 0.044 4.514 4.470 0.000 0.000 0.228 155 S C 2.167 176.726 174.600 -0.069 0.000 1.027 155 S CA 1.551 59.694 58.200 -0.094 0.000 0.991 155 S CB -0.280 62.820 63.200 -0.167 0.000 0.823 155 S HN 0.242 nan 8.310 nan 0.000 0.469 156 L N 0.835 121.999 121.223 -0.099 0.000 1.994 156 L HA 0.044 4.385 4.340 0.000 0.000 0.208 156 L C 2.405 179.206 176.870 -0.114 0.000 1.071 156 L CA 2.456 57.224 54.840 -0.120 0.000 0.745 156 L CB -0.677 41.282 42.059 -0.166 0.000 0.892 156 L HN 0.585 nan 8.230 nan 0.000 0.431 157 M N -0.854 118.688 119.600 -0.097 0.000 2.108 157 M HA -0.268 4.212 4.480 0.000 0.000 0.261 157 M C 1.851 178.119 176.300 -0.052 0.000 1.066 157 M CA 2.384 57.634 55.300 -0.084 0.000 1.107 157 M CB -0.293 32.267 32.600 -0.067 0.000 1.356 157 M HN 0.381 nan 8.290 nan 0.000 0.406 158 D N -1.257 119.125 120.400 -0.029 0.000 2.144 158 D HA -0.211 4.429 4.640 0.000 0.000 0.200 158 D C 1.756 178.095 176.300 0.066 0.000 0.978 158 D CA 1.344 55.348 54.000 0.007 0.000 0.833 158 D CB -0.182 40.616 40.800 -0.004 0.000 0.961 158 D HN 0.612 nan 8.370 nan 0.000 0.470 159 Y N -0.056 120.200 120.300 -0.073 0.000 2.163 159 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 159 Y C 1.989 177.848 175.900 -0.068 0.000 1.136 159 Y CA 0.994 59.053 58.100 -0.069 0.000 1.147 159 Y CB -0.043 38.353 38.460 -0.106 0.000 0.987 159 Y HN -0.102 nan 8.280 nan 0.000 0.509 160 M N -0.069 119.306 119.600 -0.373 0.000 2.106 160 M HA -0.273 4.207 4.480 0.000 0.000 0.259 160 M C 2.129 178.297 176.300 -0.220 0.000 1.068 160 M CA 2.183 57.236 55.300 -0.412 0.000 1.100 160 M CB -1.499 30.937 32.600 -0.273 0.000 1.351 160 M HN 0.556 nan 8.290 nan 0.000 0.404 161 H N -0.039 118.924 119.070 -0.180 0.000 2.384 161 H HA -0.024 4.532 4.556 0.000 0.000 0.300 161 H C 1.846 177.116 175.328 -0.096 0.000 1.057 161 H CA 2.389 58.366 56.048 -0.118 0.000 1.370 161 H CB -0.093 29.621 29.762 -0.079 0.000 1.417 161 H HN 0.458 nan 8.280 nan 0.000 0.527 162 D N 0.368 120.794 120.400 0.042 0.000 2.178 162 D HA 0.049 4.689 4.640 0.000 0.000 0.202 162 D C 1.398 177.668 176.300 -0.049 0.000 0.974 162 D CA 0.881 54.894 54.000 0.022 0.000 0.841 162 D CB -0.761 40.094 40.800 0.092 0.000 0.953 162 D HN 0.790 nan 8.370 nan 0.000 0.478 163 S N -0.423 115.207 115.700 -0.117 0.000 2.531 163 S HA 0.472 4.942 4.470 0.000 0.000 0.279 163 S C 0.643 175.160 174.600 -0.137 0.000 1.305 163 S CA 0.501 58.623 58.200 -0.130 0.000 1.058 163 S CB 0.011 63.005 63.200 -0.344 0.000 0.899 163 S HN 0.666 nan 8.310 nan 0.000 0.493 164 D N 2.449 122.805 120.400 -0.073 0.000 2.895 164 D HA 0.286 4.926 4.640 0.000 0.000 0.258 164 D C 0.044 176.320 176.300 -0.039 0.000 1.311 164 D CA -0.606 53.352 54.000 -0.070 0.000 0.843 164 D CB -0.275 40.495 40.800 -0.050 0.000 1.055 164 D HN 0.514 nan 8.370 nan 0.000 0.486 165 N N 0.467 119.138 118.700 -0.048 0.000 2.469 165 N HA 0.269 5.010 4.740 0.000 0.000 0.239 165 N C 1.589 177.083 175.510 -0.027 0.000 1.053 165 N CA 0.391 53.439 53.050 -0.003 0.000 0.937 165 N CB 1.332 39.842 38.487 0.038 0.000 1.163 165 N HN 0.394 nan 8.380 nan 0.000 0.509 166 K N 3.043 123.443 120.400 -0.001 0.000 2.063 166 K HA -0.110 4.210 4.320 0.000 0.000 0.208 166 K C 1.944 178.547 176.600 0.005 0.000 1.048 166 K CA 1.755 58.039 56.287 -0.005 0.000 0.928 166 K CB -0.995 31.510 32.500 0.009 0.000 0.713 166 K HN 0.647 nan 8.250 nan 0.000 0.442 167 A N 0.532 123.387 122.820 0.059 0.000 1.902 167 A HA 0.062 4.382 4.320 0.000 0.000 0.217 167 A C 2.410 179.986 177.584 -0.014 0.000 1.181 167 A CA 1.745 53.849 52.037 0.112 0.000 0.623 167 A CB -0.430 18.732 19.000 0.270 0.000 0.818 167 A HN 0.562 nan 8.150 nan 0.000 0.443 168 L N -0.275 120.821 121.223 -0.212 0.000 2.046 168 L HA -0.083 4.257 4.340 0.000 0.000 0.208 168 L C 2.575 179.277 176.870 -0.280 0.000 1.077 168 L CA 2.552 57.031 54.840 -0.602 0.000 0.747 168 L CB -0.858 40.858 42.059 -0.571 0.000 0.896 168 L HN 0.337 nan 8.230 nan 0.000 0.432 169 S N -0.593 115.006 115.700 -0.168 0.000 2.370 169 S HA -0.240 4.230 4.470 0.000 0.000 0.226 169 S C 2.293 176.849 174.600 -0.072 0.000 1.033 169 S CA 1.877 60.010 58.200 -0.111 0.000 1.011 169 S CB -0.303 62.841 63.200 -0.093 0.000 0.852 169 S HN 0.601 nan 8.310 nan 0.000 0.457 170 K N 0.958 121.326 120.400 -0.052 0.000 2.097 170 K HA 0.032 4.353 4.320 0.000 0.000 0.206 170 K C 2.024 178.615 176.600 -0.016 0.000 1.049 170 K CA 1.604 57.880 56.287 -0.020 0.000 0.933 170 K CB -1.327 31.176 32.500 0.006 0.000 0.717 170 K HN 0.454 nan 8.250 nan 0.000 0.442 171 L N 0.357 121.558 121.223 -0.038 0.000 2.027 171 L HA -0.038 4.302 4.340 0.000 0.000 0.206 171 L C 2.467 179.327 176.870 -0.016 0.000 1.074 171 L CA 1.495 56.323 54.840 -0.020 0.000 0.745 171 L CB -0.220 41.812 42.059 -0.045 0.000 0.898 171 L HN 0.160 nan 8.230 nan 0.000 0.433 172 V N 0.322 120.219 119.914 -0.028 0.000 2.343 172 V HA -0.283 3.837 4.120 0.000 0.000 0.247 172 V C 2.819 178.913 176.094 -0.001 0.000 1.051 172 V CA 1.648 63.953 62.300 0.009 0.000 1.036 172 V CB -1.430 30.401 31.823 0.014 0.000 0.654 172 V HN 0.614 nan 8.190 nan 0.000 0.451 173 A N -0.027 122.785 122.820 -0.014 0.000 1.933 173 A HA -0.066 4.254 4.320 0.000 0.000 0.218 173 A C 2.383 179.965 177.584 -0.003 0.000 1.175 173 A CA 1.894 53.925 52.037 -0.010 0.000 0.628 173 A CB -0.684 18.307 19.000 -0.014 0.000 0.814 173 A HN 0.573 nan 8.150 nan 0.000 0.444 174 A N -1.534 121.286 122.820 0.000 0.000 2.015 174 A HA -0.077 4.243 4.320 0.000 0.000 0.219 174 A C 1.733 179.318 177.584 0.001 0.000 1.163 174 A CA 1.446 53.486 52.037 0.005 0.000 0.646 174 A CB -0.835 18.173 19.000 0.013 0.000 0.806 174 A HN 0.578 nan 8.150 nan 0.000 0.448 175 C N -0.356 118.944 119.300 0.000 0.000 2.525 175 C HA 0.481 4.941 4.460 0.000 0.000 0.313 175 C C 1.773 176.760 174.990 -0.005 0.000 1.311 175 C CA -0.290 58.726 59.018 -0.004 0.000 1.725 175 C CB -1.445 26.296 27.740 0.003 0.000 1.926 175 C HN 0.945 nan 8.230 nan 0.000 0.595 176 G N 0.985 109.782 108.800 -0.006 0.000 2.321 176 G HA2 -0.035 3.925 3.960 0.000 0.000 0.287 176 G HA3 -0.035 3.925 3.960 0.000 0.000 0.287 176 G C 1.033 175.932 174.900 -0.002 0.000 1.018 176 G CA 0.609 45.704 45.100 -0.008 0.000 0.855 176 G HN 1.548 nan 8.290 nan 0.000 0.507 177 G N -1.455 107.349 108.800 0.006 0.000 2.155 177 G HA2 -0.327 3.633 3.960 0.000 0.000 0.257 177 G HA3 -0.327 3.633 3.960 0.000 0.000 0.257 177 G C 0.478 175.394 174.900 0.028 0.000 0.983 177 G CA 0.776 45.884 45.100 0.013 0.000 0.676 177 G HN 1.077 nan 8.290 nan 0.000 0.528 178 R N 0.520 121.037 120.500 0.029 0.000 2.429 178 R HA 0.470 4.810 4.340 0.000 0.000 0.302 178 R C 0.796 177.143 176.300 0.078 0.000 1.268 178 R CA 0.299 56.421 56.100 0.036 0.000 1.090 178 R CB -0.162 30.144 30.300 0.011 0.000 1.102 178 R HN 0.685 nan 8.270 nan 0.000 0.522 179 I N -2.037 118.601 120.570 0.114 0.000 2.785 179 I HA 0.654 4.824 4.170 0.000 0.000 0.302 179 I C -0.781 175.453 176.117 0.195 0.000 1.069 179 I CA -1.049 60.384 61.300 0.222 0.000 1.045 179 I CB 2.328 40.498 38.000 0.283 0.000 1.236 179 I HN 0.353 nan 8.210 nan 0.000 0.429 180 C N 4.494 123.967 119.300 0.287 0.000 2.811 180 C HA 0.845 5.305 4.460 0.000 0.000 0.352 180 C C 0.184 175.389 174.990 0.358 0.000 1.098 180 C CA -0.032 59.134 59.018 0.247 0.000 1.295 180 C CB 0.778 28.634 27.740 0.193 0.000 1.758 180 C HN 1.129 nan 8.230 nan 0.000 0.488 181 A N 4.119 127.119 122.820 0.300 0.000 2.316 181 A HA 0.845 5.166 4.320 0.000 0.000 0.284 181 A C -1.095 176.741 177.584 0.421 0.000 1.115 181 A CA -0.108 52.153 52.037 0.373 0.000 0.812 181 A CB 0.427 19.567 19.000 0.233 0.000 1.064 181 A HN 0.953 nan 8.150 nan 0.000 0.489 182 F N 1.654 121.746 119.950 0.237 0.000 2.588 182 F HA 0.326 4.853 4.527 0.000 0.000 0.318 182 F C -0.307 175.325 175.800 -0.281 0.000 1.155 182 F CA -0.600 57.416 58.000 0.027 0.000 0.967 182 F CB 1.863 40.865 39.000 0.004 0.000 1.236 182 F HN 0.596 nan 8.300 nan 0.000 0.455 183 N N 4.302 122.713 118.700 -0.481 0.000 2.462 183 N HA 0.129 4.869 4.740 0.000 0.000 0.242 183 N C 0.238 175.623 175.510 -0.208 0.000 1.010 183 N CA 0.044 52.725 53.050 -0.614 0.000 0.939 183 N CB 0.540 38.732 38.487 -0.491 0.000 1.127 183 N HN 0.602 nan 8.380 nan 0.000 0.509 184 N N 2.477 121.148 118.700 -0.048 0.000 2.573 184 N HA -0.097 4.643 4.740 0.000 0.000 0.187 184 N C 1.323 176.835 175.510 0.004 0.000 1.107 184 N CA 0.545 53.635 53.050 0.066 0.000 0.918 184 N CB 0.165 38.695 38.487 0.073 0.000 0.966 184 N HN 0.657 nan 8.380 nan 0.000 0.448 185 R N 0.340 120.812 120.500 -0.047 0.000 2.362 185 R HA 0.502 4.842 4.340 0.000 0.000 0.227 185 R C 0.850 177.126 176.300 -0.041 0.000 0.905 185 R CA 0.476 56.557 56.100 -0.032 0.000 1.067 185 R CB -0.628 29.656 30.300 -0.026 0.000 1.078 185 R HN 0.213 nan 8.270 nan 0.000 0.516 186 A N 0.824 123.600 122.820 -0.073 0.000 2.477 186 A HA 0.538 4.858 4.320 0.000 0.000 0.246 186 A C 0.464 178.022 177.584 -0.044 0.000 1.078 186 A CA 0.549 52.541 52.037 -0.074 0.000 0.770 186 A CB -0.170 18.750 19.000 -0.134 0.000 1.011 186 A HN 0.885 nan 8.150 nan 0.000 0.494 187 E N 0.781 120.965 120.200 -0.026 0.000 2.312 187 E HA 0.652 5.003 4.350 0.000 0.000 0.267 187 E C 0.870 177.469 176.600 -0.003 0.000 0.894 187 E CA 0.054 56.449 56.400 -0.008 0.000 0.773 187 E CB 0.936 30.634 29.700 -0.002 0.000 1.241 187 E HN 2.616 nan 8.360 nan 0.000 0.432 188 G N 0.289 109.095 108.800 0.010 0.000 2.602 188 G HA2 -0.139 3.821 3.960 0.000 0.000 0.310 188 G HA3 -0.139 3.821 3.960 0.000 0.000 0.310 188 G C 1.919 176.832 174.900 0.022 0.000 1.183 188 G CA 2.608 47.718 45.100 0.017 0.000 0.979 188 G HN 2.051 nan 8.290 nan 0.000 0.545 189 S N 0.167 115.876 115.700 0.016 0.000 2.353 189 S HA -0.146 4.324 4.470 0.000 0.000 0.222 189 S C 1.975 176.583 174.600 0.013 0.000 1.035 189 S CA 2.330 60.541 58.200 0.019 0.000 1.025 189 S CB -0.498 62.709 63.200 0.012 0.000 0.902 189 S HN 0.755 nan 8.310 nan 0.000 0.440 190 N N 0.806 119.503 118.700 -0.006 0.000 2.223 190 N HA -0.121 4.619 4.740 0.000 0.000 0.185 190 N C 2.355 177.827 175.510 -0.063 0.000 1.016 190 N CA 1.713 54.746 53.050 -0.029 0.000 0.863 190 N CB -0.604 37.864 38.487 -0.031 0.000 0.983 190 N HN 0.790 nan 8.380 nan 0.000 0.429 191 Q N 1.576 121.347 119.800 -0.049 0.000 2.079 191 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 191 Q C 1.672 177.653 176.000 -0.032 0.000 0.974 191 Q CA 1.525 57.284 55.803 -0.072 0.000 0.840 191 Q CB -0.625 28.102 28.738 -0.019 0.000 0.898 191 Q HN 0.330 nan 8.270 nan 0.000 0.430 192 D N 0.917 121.354 120.400 0.062 0.000 2.144 192 D HA -0.129 4.511 4.640 0.000 0.000 0.199 192 D C 1.357 177.755 176.300 0.164 0.000 0.984 192 D CA 1.353 55.470 54.000 0.195 0.000 0.834 192 D CB -0.198 40.719 40.800 0.195 0.000 0.955 192 D HN 0.541 nan 8.370 nan 0.000 0.465 193 D N 0.810 121.243 120.400 0.055 0.000 2.117 193 D HA -0.141 4.499 4.640 0.000 0.000 0.198 193 D C 2.274 178.547 176.300 -0.045 0.000 0.982 193 D CA 0.877 54.893 54.000 0.026 0.000 0.828 193 D CB -0.246 40.555 40.800 0.002 0.000 0.967 193 D HN 0.510 nan 8.370 nan 0.000 0.464 194 Q N 0.488 120.194 119.800 -0.157 0.000 2.230 194 Q HA -0.029 4.311 4.340 0.000 0.000 0.202 194 Q C 2.090 177.939 176.000 -0.253 0.000 0.963 194 Q CA 0.837 56.468 55.803 -0.287 0.000 0.866 194 Q CB -0.215 28.164 28.738 -0.599 0.000 0.931 194 Q HN 0.076 nan 8.270 nan 0.000 0.452 195 V N 1.601 121.372 119.914 -0.238 0.000 2.358 195 V HA -0.237 3.883 4.120 0.000 0.000 0.246 195 V C 2.861 178.671 176.094 -0.474 0.000 1.047 195 V CA 2.386 64.492 62.300 -0.323 0.000 1.035 195 V CB -1.061 30.465 31.823 -0.496 0.000 0.658 195 V HN 0.602 nan 8.190 nan 0.000 0.452 196 K N 0.116 120.375 120.400 -0.234 0.000 2.063 196 K HA -0.260 4.060 4.320 0.000 0.000 0.208 196 K C 2.191 178.783 176.600 -0.014 0.000 1.048 196 K CA 2.002 58.304 56.287 0.025 0.000 0.928 196 K CB -1.102 31.552 32.500 0.256 0.000 0.713 196 K HN 0.472 nan 8.250 nan 0.000 0.442 197 E N 0.065 120.253 120.200 -0.020 0.000 2.058 197 E HA -0.125 4.225 4.350 0.000 0.000 0.194 197 E C 2.123 178.728 176.600 0.008 0.000 0.997 197 E CA 1.403 57.806 56.400 0.005 0.000 0.801 197 E CB -0.423 29.281 29.700 0.007 0.000 0.746 197 E HN 0.544 nan 8.360 nan 0.000 0.450 198 L N 0.136 121.362 121.223 0.005 0.000 2.056 198 L HA -0.040 4.300 4.340 0.000 0.000 0.207 198 L C 2.372 179.202 176.870 -0.066 0.000 1.078 198 L CA 2.039 56.889 54.840 0.016 0.000 0.749 198 L CB -0.533 41.587 42.059 0.101 0.000 0.901 198 L HN 0.260 nan 8.230 nan 0.000 0.433 199 M N -0.702 118.795 119.600 -0.172 0.000 2.279 199 M HA -0.165 4.315 4.480 0.000 0.000 0.264 199 M C 1.765 178.043 176.300 -0.036 0.000 1.062 199 M CA 1.173 56.366 55.300 -0.177 0.000 1.099 199 M CB -1.361 31.004 32.600 -0.391 0.000 1.394 199 M HN 0.270 nan 8.290 nan 0.000 0.426 200 D N -0.112 120.285 120.400 -0.005 0.000 2.117 200 D HA -0.081 4.559 4.640 0.000 0.000 0.198 200 D C 2.176 178.485 176.300 0.015 0.000 0.982 200 D CA 1.071 55.086 54.000 0.025 0.000 0.828 200 D CB -0.271 40.550 40.800 0.035 0.000 0.967 200 D HN 0.335 nan 8.370 nan 0.000 0.464 201 C N 0.572 119.878 119.300 0.009 0.000 2.436 201 C HA -0.077 4.383 4.460 0.000 0.000 0.277 201 C C 2.831 177.821 174.990 0.000 0.000 1.241 201 C CA -0.005 59.019 59.018 0.009 0.000 1.721 201 C CB -1.062 26.689 27.740 0.019 0.000 2.043 201 C HN 0.314 nan 8.230 nan 0.000 0.472 202 I N 0.969 121.533 120.570 -0.010 0.000 2.127 202 I HA -0.222 3.948 4.170 0.000 0.000 0.241 202 I C 2.678 178.796 176.117 0.002 0.000 1.075 202 I CA 1.537 62.832 61.300 -0.009 0.000 1.334 202 I CB -0.565 37.418 38.000 -0.028 0.000 1.040 202 I HN 0.332 nan 8.210 nan 0.000 0.405 203 E N 0.432 120.636 120.200 0.007 0.000 2.110 203 E HA -0.284 4.066 4.350 0.000 0.000 0.193 203 E C 1.678 178.286 176.600 0.013 0.000 0.988 203 E CA 1.740 58.150 56.400 0.017 0.000 0.804 203 E CB -0.479 29.241 29.700 0.034 0.000 0.745 203 E HN 0.613 nan 8.360 nan 0.000 0.458 204 D N 0.169 120.574 120.400 0.009 0.000 2.117 204 D HA -0.173 4.467 4.640 0.000 0.000 0.197 204 D C 2.080 178.375 176.300 -0.008 0.000 0.987 204 D CA 0.837 54.839 54.000 0.003 0.000 0.829 204 D CB -0.056 40.745 40.800 0.003 0.000 0.961 204 D HN 0.076 nan 8.370 nan 0.000 0.460 205 L N 0.285 121.499 121.223 -0.015 0.000 2.017 205 L HA -0.040 4.301 4.340 0.000 0.000 0.208 205 L C 2.147 178.999 176.870 -0.030 0.000 1.073 205 L CA 1.544 56.359 54.840 -0.041 0.000 0.745 205 L CB -0.703 41.329 42.059 -0.044 0.000 0.894 205 L HN 0.244 nan 8.230 nan 0.000 0.432 206 L N -1.221 120.007 121.223 0.009 0.000 2.042 206 L HA -0.289 4.051 4.340 0.000 0.000 0.210 206 L C 3.039 179.926 176.870 0.028 0.000 1.076 206 L CA 2.007 56.871 54.840 0.040 0.000 0.749 206 L CB -0.770 41.313 42.059 0.039 0.000 0.893 206 L HN 0.477 nan 8.230 nan 0.000 0.432 207 M N -0.531 119.078 119.600 0.014 0.000 2.086 207 M HA -0.245 4.235 4.480 0.000 0.000 0.261 207 M C 2.222 178.524 176.300 0.004 0.000 1.067 207 M CA 2.524 57.831 55.300 0.012 0.000 1.116 207 M CB -1.426 31.180 32.600 0.009 0.000 1.348 207 M HN 0.387 nan 8.290 nan 0.000 0.407 208 E N -0.021 120.173 120.200 -0.010 0.000 2.085 208 E HA -0.236 4.114 4.350 0.000 0.000 0.194 208 E C 1.652 178.239 176.600 -0.022 0.000 0.994 208 E CA 1.463 57.850 56.400 -0.022 0.000 0.801 208 E CB 0.020 29.695 29.700 -0.043 0.000 0.743 208 E HN 0.628 nan 8.360 nan 0.000 0.453 209 K N 0.756 121.141 120.400 -0.024 0.000 2.458 209 K HA 0.038 4.358 4.320 0.000 0.000 0.194 209 K C 0.010 176.633 176.600 0.037 0.000 1.024 209 K CA 0.146 56.433 56.287 0.000 0.000 1.108 209 K CB -0.025 32.472 32.500 -0.005 0.000 0.846 209 K HN 0.250 nan 8.250 nan 0.000 0.518 210 N N 0.597 119.315 118.700 0.030 0.000 2.735 210 N HA -0.205 4.536 4.740 0.000 0.000 0.248 210 N C 0.686 176.229 175.510 0.054 0.000 1.083 210 N CA 0.865 53.935 53.050 0.033 0.000 0.703 210 N CB -1.530 36.971 38.487 0.024 0.000 1.005 210 N HN 0.513 nan 8.380 nan 0.000 0.550 211 G N -0.709 108.137 108.800 0.077 0.000 2.184 211 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 211 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 211 G C -0.203 174.821 174.900 0.207 0.000 0.975 211 G CA 0.624 45.795 45.100 0.117 0.000 0.642 211 G HN 0.546 nan 8.290 nan 0.000 0.536 212 D N 0.921 121.411 120.400 0.150 0.000 2.350 212 D HA 0.441 5.081 4.640 0.000 0.000 0.249 212 D C 1.046 177.410 176.300 0.106 0.000 1.119 212 D CA 0.229 54.272 54.000 0.070 0.000 0.886 212 D CB 0.568 41.346 40.800 -0.037 0.000 1.195 212 D HN 0.756 nan 8.370 nan 0.000 0.437 213 H N -0.632 118.364 119.070 -0.123 0.000 2.547 213 H HA 0.259 4.815 4.556 0.000 0.000 0.362 213 H C -0.504 174.602 175.328 -0.371 0.000 1.181 213 H CA -0.874 54.904 56.048 -0.449 0.000 1.376 213 H CB 0.317 29.537 29.762 -0.905 0.000 1.488 213 H HN 0.347 nan 8.280 nan 0.000 0.583 214 Y N 1.051 120.934 120.300 -0.695 0.000 2.411 214 Y HA 0.338 4.888 4.550 0.000 0.000 0.333 214 Y C 0.032 175.708 175.900 -0.374 0.000 1.186 214 Y CA 0.397 58.020 58.100 -0.795 0.000 1.381 214 Y CB 0.972 38.856 38.460 -0.960 0.000 1.273 214 Y HN 0.945 nan 8.280 nan 0.000 0.546 215 T N 5.294 119.264 114.554 -0.973 0.000 2.883 215 T HA 0.576 4.926 4.350 0.000 0.000 0.301 215 T C -1.547 172.783 174.700 -0.617 0.000 1.158 215 T CA -0.756 61.004 62.100 -0.568 0.000 1.007 215 T CB 0.761 69.470 68.868 -0.266 0.000 1.186 215 T HN 0.945 nan 8.240 nan 0.000 0.499 216 N N -0.024 118.625 118.700 -0.084 0.000 3.039 216 N HA 0.420 5.160 4.740 0.000 0.000 0.257 216 N C 1.230 176.797 175.510 0.096 0.000 1.497 216 N CA -0.165 52.892 53.050 0.011 0.000 0.861 216 N CB 0.126 38.711 38.487 0.163 0.000 1.479 216 N HN 0.669 nan 8.380 nan 0.000 0.547 217 G N -0.356 108.479 108.800 0.059 0.000 2.475 217 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 217 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 217 G C 1.011 175.917 174.900 0.010 0.000 1.125 217 G CA 1.183 46.300 45.100 0.029 0.000 0.755 217 G HN 0.445 nan 8.290 nan 0.000 0.565 218 L N -0.387 120.825 121.223 -0.019 0.000 2.027 218 L HA 0.125 4.465 4.340 0.000 0.000 0.206 218 L C 2.579 179.409 176.870 -0.068 0.000 1.074 218 L CA 1.354 56.088 54.840 -0.177 0.000 0.745 218 L CB -1.028 40.702 42.059 -0.548 0.000 0.898 218 L HN 0.363 nan 8.230 nan 0.000 0.433 219 Y N -0.233 120.180 120.300 0.188 0.000 2.256 219 Y HA -0.231 4.319 4.550 0.000 0.000 0.288 219 Y C 2.757 178.703 175.900 0.077 0.000 1.155 219 Y CA 1.504 59.713 58.100 0.181 0.000 1.203 219 Y CB -0.538 38.019 38.460 0.161 0.000 0.980 219 Y HN 0.449 nan 8.280 nan 0.000 0.530 220 S N 0.493 116.299 115.700 0.177 0.000 2.371 220 S HA -0.131 4.339 4.470 0.000 0.000 0.224 220 S C 2.300 176.935 174.600 0.058 0.000 1.029 220 S CA 1.727 59.983 58.200 0.094 0.000 0.978 220 S CB -1.230 62.003 63.200 0.055 0.000 0.833 220 S HN 0.285 nan 8.310 nan 0.000 0.466 221 L N 0.752 121.992 121.223 0.027 0.000 2.083 221 L HA 0.177 4.518 4.340 0.000 0.000 0.209 221 L C 2.611 179.486 176.870 0.008 0.000 1.083 221 L CA 2.042 56.881 54.840 -0.002 0.000 0.752 221 L CB -1.593 40.442 42.059 -0.041 0.000 0.899 221 L HN 0.636 nan 8.230 nan 0.000 0.433 222 I N 0.081 120.667 120.570 0.025 0.000 2.315 222 I HA -0.246 3.924 4.170 0.000 0.000 0.248 222 I C 3.310 179.464 176.117 0.063 0.000 1.117 222 I CA 1.547 62.874 61.300 0.045 0.000 1.404 222 I CB -0.738 37.311 38.000 0.081 0.000 1.071 222 I HN 0.600 nan 8.210 nan 0.000 0.419 223 Q N 1.243 121.091 119.800 0.080 0.000 2.046 223 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 223 Q C 2.310 178.336 176.000 0.042 0.000 0.975 223 Q CA 1.718 57.561 55.803 0.066 0.000 0.836 223 Q CB -0.960 27.823 28.738 0.075 0.000 0.896 223 Q HN 0.514 nan 8.270 nan 0.000 0.428 224 R N 0.330 120.850 120.500 0.033 0.000 2.152 224 R HA -0.011 4.329 4.340 0.000 0.000 0.232 224 R C 2.941 179.250 176.300 0.015 0.000 1.117 224 R CA 1.308 57.421 56.100 0.020 0.000 0.981 224 R CB -0.392 29.916 30.300 0.014 0.000 0.870 224 R HN 0.634 nan 8.270 nan 0.000 0.451 225 S N 1.138 116.847 115.700 0.016 0.000 2.387 225 S HA -0.034 4.436 4.470 0.000 0.000 0.226 225 S C 1.430 176.039 174.600 0.015 0.000 1.026 225 S CA 1.502 59.708 58.200 0.010 0.000 0.972 225 S CB -0.154 63.050 63.200 0.007 0.000 0.814 225 S HN 0.347 nan 8.310 nan 0.000 0.477 226 K N 0.000 120.413 120.400 0.022 0.000 2.780 226 K HA 0.000 4.320 4.320 0.000 0.000 0.191 226 K CA 0.000 56.301 56.287 0.023 0.000 0.838 226 K CB 0.000 32.518 32.500 0.030 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543