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 2ri1_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMKTIKVKN KTEGSKVAFR MLEEEITFGA KTLGLATGST PLELYKEIRE DATA SEQUENCE SHLDFSDMVS INLDEYVGLS ADDKQSYAYF MKQNLFAAKP FKKSYLPNGL DATA SEQUENCE AADLAKETEY YDQILAQYPI DLQILGIGRN AHIGFNEPGT AFSSQTHLVD DATA SEQUENCE LTPSTIAANS RFFEKAEDVP KQAISMGLAS IMSAKMILLM AFGEEKAEAV DATA SEQUENCE AAMVKGPVTE EIPASILQTH PKVILIVDEK AGAGI 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 -1 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 0 S N 2.675 118.379 115.700 0.006 0.000 2.552 0 S HA 0.770 5.240 4.470 -0.000 0.000 0.314 0 S C -0.207 174.407 174.600 0.023 0.000 1.099 0 S CA -0.642 57.565 58.200 0.011 0.000 1.070 0 S CB 1.105 64.310 63.200 0.008 0.000 0.998 0 S HN 0.721 nan 8.310 nan 0.000 0.474 1 M N 5.395 125.001 119.600 0.010 0.000 2.093 1 M HA 0.479 4.959 4.480 -0.000 0.000 0.297 1 M C -1.327 174.971 176.300 -0.003 0.000 0.938 1 M CA -0.427 54.875 55.300 0.003 0.000 0.920 1 M CB 1.032 33.628 32.600 -0.007 0.000 1.517 1 M HN 0.562 nan 8.290 nan 0.000 0.427 2 K N 2.547 122.945 120.400 -0.003 0.000 2.110 2 K HA 0.608 4.928 4.320 -0.000 0.000 0.263 2 K C -0.824 175.769 176.600 -0.012 0.000 0.975 2 K CA -0.594 55.690 56.287 -0.005 0.000 0.895 2 K CB 1.927 34.426 32.500 -0.002 0.000 1.060 2 K HN 0.514 nan 8.250 nan 0.000 0.448 3 T N 2.528 117.076 114.554 -0.010 0.000 2.848 3 T HA 0.465 4.814 4.350 -0.000 0.000 0.285 3 T C -0.393 174.304 174.700 -0.005 0.000 0.995 3 T CA -0.659 61.433 62.100 -0.013 0.000 0.970 3 T CB 0.633 69.492 68.868 -0.015 0.000 0.976 3 T HN 0.357 nan 8.240 nan 0.000 0.441 4 I N 2.945 123.514 120.570 -0.002 0.000 2.382 4 I HA 0.424 4.594 4.170 -0.000 0.000 0.286 4 I C 0.134 176.263 176.117 0.020 0.000 1.002 4 I CA -0.918 60.389 61.300 0.011 0.000 1.135 4 I CB 1.507 39.517 38.000 0.017 0.000 1.288 4 I HN 0.278 nan 8.210 nan 0.000 0.448 5 K N 5.380 125.793 120.400 0.022 0.000 2.205 5 K HA 0.601 4.921 4.320 -0.000 0.000 0.279 5 K C -0.417 176.211 176.600 0.047 0.000 1.027 5 K CA -0.458 55.849 56.287 0.033 0.000 0.932 5 K CB 1.897 34.411 32.500 0.023 0.000 1.032 5 K HN 0.536 nan 8.250 nan 0.000 0.466 6 V N -0.655 119.302 119.914 0.073 0.000 3.126 6 V HA 0.366 4.486 4.120 -0.000 0.000 0.314 6 V C 1.029 177.159 176.094 0.060 0.000 1.138 6 V CA -0.916 61.426 62.300 0.070 0.000 1.034 6 V CB 1.894 33.774 31.823 0.096 0.000 1.075 6 V HN 0.808 nan 8.190 nan 0.000 0.442 7 K N 1.363 121.782 120.400 0.032 0.000 2.002 7 K HA -0.065 4.255 4.320 -0.000 0.000 0.209 7 K C 0.514 177.122 176.600 0.014 0.000 1.048 7 K CA 2.146 58.443 56.287 0.016 0.000 0.930 7 K CB -0.008 32.491 32.500 -0.001 0.000 0.714 7 K HN 1.060 nan 8.250 nan 0.000 0.438 8 N N -2.276 116.415 118.700 -0.015 0.000 3.106 8 N HA 0.031 4.771 4.740 -0.000 0.000 0.253 8 N C -0.320 175.033 175.510 -0.261 0.000 1.506 8 N CA -0.846 52.160 53.050 -0.073 0.000 0.876 8 N CB 0.769 39.208 38.487 -0.081 0.000 1.452 8 N HN -0.165 nan 8.380 nan 0.000 0.542 9 K N -0.736 119.359 120.400 -0.509 0.000 2.063 9 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 9 K C 0.930 177.116 176.600 -0.690 0.000 1.048 9 K CA 2.294 57.887 56.287 -1.157 0.000 0.928 9 K CB -0.514 31.495 32.500 -0.818 0.000 0.713 9 K HN 0.626 nan 8.250 nan 0.000 0.442 10 T N 0.681 115.023 114.554 -0.352 0.000 2.708 10 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 10 T C 1.642 176.246 174.700 -0.159 0.000 1.037 10 T CA 1.667 63.637 62.100 -0.216 0.000 1.146 10 T CB -0.206 68.576 68.868 -0.144 0.000 0.865 10 T HN 0.452 nan 8.240 nan 0.000 0.435 11 E N 0.571 120.691 120.200 -0.132 0.000 2.077 11 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 11 E C 2.460 179.044 176.600 -0.027 0.000 0.989 11 E CA 1.228 57.592 56.400 -0.060 0.000 0.800 11 E CB -0.484 29.196 29.700 -0.033 0.000 0.746 11 E HN 0.504 nan 8.360 nan 0.000 0.452 12 G N -0.254 108.516 108.800 -0.051 0.000 2.408 12 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 12 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 12 G C 1.695 176.678 174.900 0.138 0.000 1.150 12 G CA 0.823 46.004 45.100 0.135 0.000 0.776 12 G HN 0.238 nan 8.290 nan 0.000 0.542 13 S N 0.303 115.998 115.700 -0.008 0.000 2.387 13 S HA -0.024 4.446 4.470 -0.000 0.000 0.226 13 S C 2.244 176.895 174.600 0.084 0.000 1.026 13 S CA 1.242 59.462 58.200 0.033 0.000 0.972 13 S CB -0.088 63.068 63.200 -0.072 0.000 0.814 13 S HN 0.406 nan 8.310 nan 0.000 0.477 14 K N 0.783 121.211 120.400 0.047 0.000 2.057 14 K HA 0.015 4.335 4.320 -0.000 0.000 0.206 14 K C 1.995 178.681 176.600 0.144 0.000 1.050 14 K CA 0.904 57.243 56.287 0.086 0.000 0.935 14 K CB -0.315 32.197 32.500 0.021 0.000 0.715 14 K HN 0.111 nan 8.250 nan 0.000 0.439 15 V N 1.452 121.426 119.914 0.099 0.000 2.287 15 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 15 V C 2.324 178.473 176.094 0.092 0.000 1.053 15 V CA 2.133 64.485 62.300 0.087 0.000 1.027 15 V CB -0.753 31.112 31.823 0.070 0.000 0.646 15 V HN 0.381 nan 8.190 nan 0.000 0.447 16 A N -0.528 122.362 122.820 0.117 0.000 1.940 16 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 16 A C 2.121 179.772 177.584 0.112 0.000 1.176 16 A CA 2.152 54.252 52.037 0.105 0.000 0.631 16 A CB -0.722 18.352 19.000 0.123 0.000 0.814 16 A HN 0.570 nan 8.150 nan 0.000 0.446 17 F N 0.528 120.506 119.950 0.047 0.000 2.113 17 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 17 F C 2.398 178.221 175.800 0.039 0.000 1.103 17 F CA 1.803 59.837 58.000 0.055 0.000 1.248 17 F CB -0.202 38.821 39.000 0.039 0.000 0.999 17 F HN 0.091 nan 8.300 nan 0.000 0.475 18 R N -0.085 120.414 120.500 -0.002 0.000 2.096 18 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 18 R C 2.264 178.475 176.300 -0.149 0.000 1.127 18 R CA 1.990 58.039 56.100 -0.085 0.000 0.968 18 R CB -0.494 29.832 30.300 0.042 0.000 0.861 18 R HN 0.398 nan 8.270 nan 0.000 0.440 19 M N 0.304 119.848 119.600 -0.093 0.000 2.080 19 M HA -0.195 4.285 4.480 -0.000 0.000 0.260 19 M C 2.354 178.579 176.300 -0.125 0.000 1.068 19 M CA 1.464 56.704 55.300 -0.100 0.000 1.109 19 M CB -0.554 32.016 32.600 -0.050 0.000 1.342 19 M HN 0.145 nan 8.290 nan 0.000 0.405 20 L N 0.902 122.046 121.223 -0.132 0.000 1.989 20 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 20 L C 2.295 179.077 176.870 -0.146 0.000 1.071 20 L CA 2.182 56.964 54.840 -0.097 0.000 0.749 20 L CB -0.862 41.173 42.059 -0.040 0.000 0.890 20 L HN 0.335 nan 8.230 nan 0.000 0.431 21 E N -0.769 119.234 120.200 -0.329 0.000 2.130 21 E HA -0.342 4.008 4.350 -0.000 0.000 0.196 21 E C 2.078 178.604 176.600 -0.125 0.000 0.998 21 E CA 1.608 57.858 56.400 -0.249 0.000 0.806 21 E CB -0.129 29.356 29.700 -0.357 0.000 0.738 21 E HN 0.669 nan 8.360 nan 0.000 0.459 22 E N 0.258 120.358 120.200 -0.167 0.000 2.047 22 E HA -0.208 4.141 4.350 -0.000 0.000 0.191 22 E C 1.891 178.371 176.600 -0.199 0.000 0.987 22 E CA 1.478 57.743 56.400 -0.226 0.000 0.799 22 E CB -0.006 29.498 29.700 -0.327 0.000 0.752 22 E HN 0.211 nan 8.360 nan 0.000 0.449 23 E N 0.427 120.556 120.200 -0.119 0.000 2.058 23 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 23 E C 2.278 178.930 176.600 0.087 0.000 0.997 23 E CA 1.269 57.665 56.400 -0.007 0.000 0.801 23 E CB -0.378 29.326 29.700 0.008 0.000 0.746 23 E HN 0.459 nan 8.360 nan 0.000 0.450 24 I N 0.951 121.565 120.570 0.072 0.000 2.179 24 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 24 I C 2.384 178.575 176.117 0.124 0.000 1.088 24 I CA 1.455 62.818 61.300 0.105 0.000 1.357 24 I CB -0.661 37.401 38.000 0.104 0.000 1.051 24 I HN 0.047 nan 8.210 nan 0.000 0.409 25 T N 1.027 115.659 114.554 0.130 0.000 2.653 25 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 25 T C 1.465 176.351 174.700 0.311 0.000 1.035 25 T CA 1.624 63.843 62.100 0.200 0.000 1.154 25 T CB -0.411 68.584 68.868 0.211 0.000 0.862 25 T HN 0.116 nan 8.240 nan 0.000 0.441 26 F N 1.036 120.993 119.950 0.011 0.000 2.771 26 F HA 0.305 4.832 4.527 -0.000 0.000 0.299 26 F C 2.015 177.826 175.800 0.018 0.000 1.177 26 F CA 0.100 58.107 58.000 0.013 0.000 1.450 26 F CB -0.805 38.202 39.000 0.013 0.000 1.114 26 F HN 0.392 nan 8.300 nan 0.000 0.587 27 G N -0.784 108.119 108.800 0.172 0.000 2.184 27 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.206 27 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.206 27 G C 0.470 175.433 174.900 0.105 0.000 0.995 27 G CA -0.303 44.860 45.100 0.105 0.000 0.651 27 G HN 0.574 nan 8.290 nan 0.000 0.511 28 A N 0.094 122.987 122.820 0.122 0.000 2.566 28 A HA 0.540 4.859 4.320 -0.000 0.000 0.245 28 A C 1.340 178.993 177.584 0.116 0.000 1.056 28 A CA 1.278 53.381 52.037 0.110 0.000 0.757 28 A CB 0.380 19.445 19.000 0.108 0.000 0.979 28 A HN 0.191 nan 8.150 nan 0.000 0.508 29 K N 0.901 121.368 120.400 0.111 0.000 2.436 29 K HA 0.140 4.460 4.320 -0.000 0.000 0.198 29 K C -0.103 176.574 176.600 0.128 0.000 1.174 29 K CA 0.880 57.240 56.287 0.121 0.000 0.951 29 K CB 0.561 33.128 32.500 0.112 0.000 1.040 29 K HN 0.632 nan 8.250 nan 0.000 0.536 30 T N 2.208 116.826 114.554 0.106 0.000 2.815 30 T HA 0.530 4.880 4.350 -0.000 0.000 0.289 30 T C -0.326 174.400 174.700 0.042 0.000 1.000 30 T CA -0.493 61.648 62.100 0.069 0.000 0.958 30 T CB 1.368 70.287 68.868 0.085 0.000 0.944 30 T HN -0.120 nan 8.240 nan 0.000 0.442 31 L N 2.496 123.718 121.223 -0.001 0.000 2.317 31 L HA 0.723 5.063 4.340 -0.000 0.000 0.281 31 L C 0.860 177.690 176.870 -0.066 0.000 1.024 31 L CA -1.035 53.795 54.840 -0.017 0.000 0.810 31 L CB 1.610 43.667 42.059 -0.003 0.000 1.240 31 L HN 0.716 nan 8.230 nan 0.000 0.427 32 G N 3.453 112.237 108.800 -0.026 0.000 2.332 32 G HA2 0.654 4.614 3.960 -0.000 0.000 0.310 32 G HA3 0.654 4.614 3.960 -0.000 0.000 0.310 32 G C -0.679 174.221 174.900 0.000 0.000 1.123 32 G CA -0.407 44.679 45.100 -0.024 0.000 0.873 32 G HN 0.369 nan 8.290 nan 0.000 0.460 33 L N 0.883 122.111 121.223 0.008 0.000 2.303 33 L HA 0.815 5.155 4.340 -0.000 0.000 0.266 33 L C 0.477 177.381 176.870 0.056 0.000 1.011 33 L CA -1.157 53.733 54.840 0.082 0.000 0.818 33 L CB 2.168 44.271 42.059 0.074 0.000 1.326 33 L HN 0.600 nan 8.230 nan 0.000 0.435 34 A N 0.084 122.989 122.820 0.142 0.000 2.337 34 A HA 0.819 5.139 4.320 -0.000 0.000 0.331 34 A C -0.214 177.399 177.584 0.050 0.000 1.137 34 A CA -0.340 51.701 52.037 0.007 0.000 0.807 34 A CB 1.496 20.472 19.000 -0.041 0.000 1.250 34 A HN 0.745 nan 8.150 nan 0.000 0.468 35 T N -1.452 112.958 114.554 -0.241 0.000 2.819 35 T HA 0.874 5.224 4.350 -0.000 0.000 0.271 35 T C 0.659 175.180 174.700 -0.298 0.000 0.986 35 T CA -0.007 61.820 62.100 -0.454 0.000 0.989 35 T CB 0.878 69.022 68.868 -1.207 0.000 1.396 35 T HN 2.649 nan 8.240 nan 0.000 0.597 36 G N -0.145 108.438 108.800 -0.361 0.000 2.685 36 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.387 36 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.387 36 G C 0.683 175.659 174.900 0.127 0.000 1.324 36 G CA 0.491 45.551 45.100 -0.066 0.000 0.878 36 G HN 1.499 nan 8.290 nan 0.000 0.527 37 S N -1.471 114.303 115.700 0.124 0.000 2.436 37 S HA -0.025 4.445 4.470 -0.000 0.000 0.228 37 S C 2.478 177.138 174.600 0.099 0.000 1.014 37 S CA 2.291 60.574 58.200 0.139 0.000 0.950 37 S CB -0.451 62.822 63.200 0.122 0.000 0.784 37 S HN 1.101 nan 8.310 nan 0.000 0.504 38 T N 3.086 117.689 114.554 0.082 0.000 2.665 38 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 38 T C -0.929 173.817 174.700 0.077 0.000 1.035 38 T CA 1.767 63.939 62.100 0.121 0.000 1.151 38 T CB -1.025 67.859 68.868 0.026 0.000 0.862 38 T HN 0.568 nan 8.240 nan 0.000 0.438 39 P HA 0.248 nan 4.420 nan 0.000 0.257 39 P C 1.251 178.296 177.300 -0.425 0.000 1.281 39 P CA 0.244 63.137 63.100 -0.345 0.000 0.826 39 P CB -0.251 31.021 31.700 -0.713 0.000 1.237 40 L N -0.047 121.093 121.223 -0.139 0.000 2.083 40 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 40 L C 2.405 179.254 176.870 -0.036 0.000 1.083 40 L CA 1.588 56.399 54.840 -0.049 0.000 0.752 40 L CB -0.719 41.353 42.059 0.022 0.000 0.899 40 L HN 0.041 nan 8.230 nan 0.000 0.433 41 E N -0.104 120.061 120.200 -0.058 0.000 2.158 41 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 41 E C 2.054 178.639 176.600 -0.025 0.000 0.982 41 E CA 0.668 57.036 56.400 -0.053 0.000 0.823 41 E CB -0.047 29.596 29.700 -0.095 0.000 0.766 41 E HN 0.272 nan 8.360 nan 0.000 0.468 42 L N 0.519 121.727 121.223 -0.026 0.000 1.994 42 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 42 L C 2.024 179.012 176.870 0.197 0.000 1.071 42 L CA 1.788 56.668 54.840 0.067 0.000 0.745 42 L CB -0.642 41.437 42.059 0.032 0.000 0.892 42 L HN 0.044 nan 8.230 nan 0.000 0.431 43 Y N 0.621 120.969 120.300 0.080 0.000 2.165 43 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 43 Y C 2.744 178.656 175.900 0.019 0.000 1.155 43 Y CA 1.473 59.610 58.100 0.063 0.000 1.164 43 Y CB -1.150 37.309 38.460 -0.002 0.000 0.978 43 Y HN 0.366 nan 8.280 nan 0.000 0.513 44 K N 0.604 121.080 120.400 0.127 0.000 2.032 44 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 44 K C 2.120 178.709 176.600 -0.019 0.000 1.048 44 K CA 1.915 58.219 56.287 0.028 0.000 0.927 44 K CB -0.225 32.265 32.500 -0.016 0.000 0.712 44 K HN 0.355 nan 8.250 nan 0.000 0.441 45 E N 0.341 120.509 120.200 -0.053 0.000 2.110 45 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 45 E C 1.958 178.431 176.600 -0.211 0.000 0.988 45 E CA 1.293 57.563 56.400 -0.216 0.000 0.804 45 E CB -0.053 29.451 29.700 -0.327 0.000 0.745 45 E HN 0.398 nan 8.360 nan 0.000 0.458 46 I N 0.464 121.086 120.570 0.088 0.000 2.226 46 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 46 I C 2.546 178.727 176.117 0.108 0.000 1.100 46 I CA 1.031 62.482 61.300 0.251 0.000 1.374 46 I CB -0.272 38.001 38.000 0.455 0.000 1.057 46 I HN 0.031 nan 8.210 nan 0.000 0.413 47 R N 0.846 121.389 120.500 0.072 0.000 2.127 47 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 47 R C 1.453 177.740 176.300 -0.022 0.000 1.134 47 R CA 1.360 57.474 56.100 0.023 0.000 0.975 47 R CB -0.296 30.008 30.300 0.006 0.000 0.865 47 R HN 0.505 nan 8.270 nan 0.000 0.447 48 E N 0.319 120.484 120.200 -0.058 0.000 2.463 48 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 48 E C 0.201 176.734 176.600 -0.112 0.000 1.041 48 E CA -0.144 56.204 56.400 -0.087 0.000 0.879 48 E CB 0.657 30.290 29.700 -0.112 0.000 0.997 48 E HN 0.214 nan 8.360 nan 0.000 0.478 49 S N -0.379 115.263 115.700 -0.097 0.000 2.768 49 S HA 0.156 4.626 4.470 -0.000 0.000 0.300 49 S C 0.851 175.456 174.600 0.009 0.000 1.122 49 S CA -0.764 57.375 58.200 -0.101 0.000 0.995 49 S CB 0.567 63.751 63.200 -0.027 0.000 1.195 49 S HN 0.401 nan 8.310 nan 0.000 0.547 50 H N -0.667 118.408 119.070 0.010 0.000 2.551 50 H HA 0.433 4.989 4.556 -0.000 0.000 0.271 50 H C 0.153 175.429 175.328 -0.085 0.000 0.984 50 H CA -0.703 55.326 56.048 -0.032 0.000 1.164 50 H CB -0.259 29.497 29.762 -0.011 0.000 1.437 50 H HN 0.262 nan 8.280 nan 0.000 0.550 51 L N 1.955 123.292 121.223 0.191 0.000 2.483 51 L HA 0.014 4.353 4.340 -0.000 0.000 0.275 51 L C -0.108 176.504 176.870 -0.431 0.000 1.220 51 L CA 0.431 55.195 54.840 -0.126 0.000 0.833 51 L CB 0.373 42.277 42.059 -0.258 0.000 1.102 51 L HN 0.345 nan 8.230 nan 0.000 0.490 52 D N 1.002 121.077 120.400 -0.542 0.000 2.616 52 D HA 0.237 4.877 4.640 -0.000 0.000 0.238 52 D C -0.495 175.561 176.300 -0.407 0.000 1.354 52 D CA -0.426 53.312 54.000 -0.435 0.000 0.970 52 D CB 0.938 41.607 40.800 -0.218 0.000 1.369 52 D HN 0.170 nan 8.370 nan 0.000 0.585 53 F N 1.624 121.397 119.950 -0.295 0.000 2.641 53 F HA 0.112 4.639 4.527 -0.000 0.000 0.302 53 F C 2.347 177.956 175.800 -0.318 0.000 1.098 53 F CA -0.093 57.614 58.000 -0.488 0.000 1.318 53 F CB -0.046 38.174 39.000 -1.301 0.000 1.035 53 F HN 0.362 nan 8.300 nan 0.000 0.551 54 S N -1.341 114.326 115.700 -0.055 0.000 2.507 54 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 54 S C 1.258 175.861 174.600 0.005 0.000 0.988 54 S CA 1.354 59.537 58.200 -0.029 0.000 0.944 54 S CB -0.270 62.906 63.200 -0.040 0.000 0.762 54 S HN 0.305 nan 8.310 nan 0.000 0.526 55 D N 0.043 120.457 120.400 0.023 0.000 2.501 55 D HA 0.383 5.023 4.640 -0.000 0.000 0.224 55 D C -0.078 176.270 176.300 0.081 0.000 1.202 55 D CA -0.149 53.877 54.000 0.044 0.000 0.829 55 D CB 0.194 41.014 40.800 0.034 0.000 1.023 55 D HN 0.396 nan 8.370 nan 0.000 0.499 56 M N -0.178 119.491 119.600 0.116 0.000 2.724 56 M HA 0.466 4.946 4.480 -0.000 0.000 0.310 56 M C -0.772 175.673 176.300 0.241 0.000 1.217 56 M CA -1.159 54.257 55.300 0.193 0.000 0.894 56 M CB 2.703 35.458 32.600 0.258 0.000 1.719 56 M HN -0.359 nan 8.290 nan 0.000 0.479 57 V N 1.023 121.023 119.914 0.144 0.000 2.513 57 V HA 0.544 4.664 4.120 -0.000 0.000 0.299 57 V C -0.239 175.734 176.094 -0.202 0.000 1.035 57 V CA -0.583 61.677 62.300 -0.067 0.000 0.889 57 V CB 1.798 33.455 31.823 -0.275 0.000 0.988 57 V HN 0.972 nan 8.190 nan 0.000 0.440 58 S N 5.511 120.857 115.700 -0.590 0.000 2.578 58 S HA 0.846 5.316 4.470 -0.000 0.000 0.301 58 S C -0.889 173.537 174.600 -0.289 0.000 1.091 58 S CA -0.679 57.092 58.200 -0.714 0.000 1.032 58 S CB 1.652 63.915 63.200 -1.561 0.000 1.064 58 S HN 0.499 nan 8.310 nan 0.000 0.508 59 I N 1.973 122.449 120.570 -0.156 0.000 2.533 59 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 59 I C -0.641 175.501 176.117 0.042 0.000 1.056 59 I CA -0.711 60.589 61.300 0.000 0.000 1.057 59 I CB 2.195 40.158 38.000 -0.061 0.000 1.240 59 I HN 0.655 nan 8.210 nan 0.000 0.423 60 N N 3.588 122.378 118.700 0.150 0.000 2.477 60 N HA 0.506 5.246 4.740 -0.000 0.000 0.284 60 N C 0.681 176.259 175.510 0.113 0.000 1.182 60 N CA -0.699 52.404 53.050 0.088 0.000 0.949 60 N CB 1.871 40.399 38.487 0.069 0.000 1.204 60 N HN 0.504 nan 8.380 nan 0.000 0.526 61 L N -0.378 120.829 121.223 -0.027 0.000 2.209 61 L HA 0.192 4.532 4.340 -0.000 0.000 0.207 61 L C -0.253 176.564 176.870 -0.090 0.000 1.094 61 L CA 0.962 55.785 54.840 -0.029 0.000 0.790 61 L CB -0.042 41.951 42.059 -0.110 0.000 0.932 61 L HN 0.496 nan 8.230 nan 0.000 0.447 62 D N -0.990 119.323 120.400 -0.146 0.000 2.661 62 D HA 0.497 5.137 4.640 -0.000 0.000 0.228 62 D C -0.999 175.314 176.300 0.022 0.000 1.183 62 D CA -0.291 53.655 54.000 -0.090 0.000 0.844 62 D CB 2.909 43.635 40.800 -0.123 0.000 1.555 62 D HN -0.220 nan 8.370 nan 0.000 0.453 63 E N 0.144 120.349 120.200 0.009 0.000 2.366 63 E HA 0.316 4.666 4.350 -0.000 0.000 0.278 63 E C -1.705 174.859 176.600 -0.060 0.000 0.923 63 E CA -0.614 55.805 56.400 0.031 0.000 0.761 63 E CB 1.012 30.747 29.700 0.058 0.000 1.231 63 E HN 0.212 nan 8.360 nan 0.000 0.443 64 Y N 1.337 121.681 120.300 0.073 0.000 2.442 64 Y HA 0.220 4.770 4.550 -0.000 0.000 0.330 64 Y C 0.573 176.480 175.900 0.012 0.000 1.129 64 Y CA -0.308 57.806 58.100 0.023 0.000 1.365 64 Y CB 0.606 39.057 38.460 -0.015 0.000 1.233 64 Y HN 0.192 nan 8.280 nan 0.000 0.529 65 V N 3.563 123.562 119.914 0.142 0.000 2.585 65 V HA 0.242 4.362 4.120 -0.000 0.000 0.296 65 V C 1.048 177.182 176.094 0.067 0.000 1.035 65 V CA 1.495 63.837 62.300 0.071 0.000 1.084 65 V CB 0.355 32.194 31.823 0.027 0.000 0.953 65 V HN 1.121 nan 8.190 nan 0.000 0.483 66 G N 4.195 113.029 108.800 0.057 0.000 2.194 66 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.236 66 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.236 66 G C -0.111 174.832 174.900 0.073 0.000 0.987 66 G CA 0.058 45.184 45.100 0.044 0.000 0.635 66 G HN 0.549 nan 8.290 nan 0.000 0.520 67 L N 1.205 122.496 121.223 0.113 0.000 2.330 67 L HA 0.797 5.137 4.340 -0.000 0.000 0.271 67 L C 0.766 177.711 176.870 0.124 0.000 1.013 67 L CA -0.315 54.604 54.840 0.132 0.000 0.816 67 L CB 2.023 44.192 42.059 0.184 0.000 1.287 67 L HN 0.409 nan 8.230 nan 0.000 0.435 68 S N 0.321 116.091 115.700 0.116 0.000 2.810 68 S HA 0.612 5.082 4.470 -0.000 0.000 0.315 68 S C 0.701 175.387 174.600 0.144 0.000 1.138 68 S CA -0.037 58.234 58.200 0.119 0.000 0.889 68 S CB 1.505 64.761 63.200 0.093 0.000 1.236 68 S HN 0.644 nan 8.310 nan 0.000 0.548 69 A N 0.340 123.253 122.820 0.155 0.000 2.070 69 A HA -0.025 4.295 4.320 -0.000 0.000 0.220 69 A C 1.501 179.203 177.584 0.196 0.000 1.159 69 A CA 1.624 53.779 52.037 0.197 0.000 0.656 69 A CB -1.156 17.946 19.000 0.169 0.000 0.800 69 A HN 0.794 nan 8.150 nan 0.000 0.453 70 D N 0.752 121.229 120.400 0.128 0.000 2.263 70 D HA -0.050 4.590 4.640 -0.000 0.000 0.208 70 D C -0.218 176.104 176.300 0.038 0.000 0.971 70 D CA 0.785 54.840 54.000 0.092 0.000 0.867 70 D CB -0.085 40.754 40.800 0.065 0.000 0.929 70 D HN 0.392 nan 8.370 nan 0.000 0.492 71 D N 0.376 120.790 120.400 0.023 0.000 2.232 71 D HA 0.086 4.726 4.640 -0.000 0.000 0.242 71 D C 1.150 177.295 176.300 -0.259 0.000 1.093 71 D CA -0.294 53.659 54.000 -0.078 0.000 0.845 71 D CB 1.655 42.459 40.800 0.007 0.000 1.124 71 D HN -0.076 nan 8.370 nan 0.000 0.467 72 K N 1.514 121.576 120.400 -0.563 0.000 2.211 72 K HA -0.193 4.127 4.320 -0.000 0.000 0.204 72 K C 1.160 177.409 176.600 -0.585 0.000 1.047 72 K CA 1.236 56.863 56.287 -1.099 0.000 0.935 72 K CB 0.194 32.183 32.500 -0.852 0.000 0.728 72 K HN 0.350 nan 8.250 nan 0.000 0.452 73 Q N 0.276 119.838 119.800 -0.398 0.000 2.425 73 Q HA 0.001 4.341 4.340 -0.000 0.000 0.204 73 Q C 0.663 176.617 176.000 -0.076 0.000 0.933 73 Q CA 0.096 55.708 55.803 -0.317 0.000 0.939 73 Q CB 0.448 28.818 28.738 -0.614 0.000 1.044 73 Q HN 0.188 nan 8.270 nan 0.000 0.513 74 S N -0.833 114.900 115.700 0.055 0.000 2.600 74 S HA 0.071 4.541 4.470 -0.000 0.000 0.265 74 S C 0.351 175.132 174.600 0.302 0.000 1.325 74 S CA -0.526 57.802 58.200 0.214 0.000 1.002 74 S CB 0.386 63.723 63.200 0.228 0.000 0.921 74 S HN 0.125 nan 8.310 nan 0.000 0.554 75 Y N 1.044 121.514 120.300 0.283 0.000 2.263 75 Y HA 0.073 4.623 4.550 -0.000 0.000 0.292 75 Y C 2.823 178.849 175.900 0.210 0.000 1.130 75 Y CA 0.490 58.689 58.100 0.164 0.000 1.179 75 Y CB -1.507 36.941 38.460 -0.020 0.000 0.998 75 Y HN 0.867 nan 8.280 nan 0.000 0.532 76 A N -0.312 122.720 122.820 0.354 0.000 1.884 76 A HA -0.334 3.986 4.320 -0.000 0.000 0.219 76 A C 2.167 179.916 177.584 0.274 0.000 1.197 76 A CA 2.143 54.353 52.037 0.289 0.000 0.637 76 A CB -1.584 17.564 19.000 0.247 0.000 0.827 76 A HN 0.552 nan 8.150 nan 0.000 0.450 77 Y N -0.921 119.480 120.300 0.168 0.000 2.128 77 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 77 Y C 2.104 178.071 175.900 0.112 0.000 1.154 77 Y CA 2.275 60.444 58.100 0.116 0.000 1.149 77 Y CB -0.521 37.988 38.460 0.081 0.000 0.976 77 Y HN 0.392 nan 8.280 nan 0.000 0.505 78 F N -0.183 119.872 119.950 0.175 0.000 2.095 78 F HA -0.339 4.188 4.527 -0.000 0.000 0.298 78 F C 2.015 177.731 175.800 -0.140 0.000 1.104 78 F CA 1.843 59.885 58.000 0.070 0.000 1.232 78 F CB -0.302 38.824 39.000 0.210 0.000 0.987 78 F HN 0.032 nan 8.300 nan 0.000 0.475 79 M N 0.758 120.374 119.600 0.026 0.000 2.132 79 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 79 M C 2.231 178.051 176.300 -0.800 0.000 1.065 79 M CA 1.630 56.616 55.300 -0.523 0.000 1.122 79 M CB -1.373 30.877 32.600 -0.583 0.000 1.365 79 M HN 0.257 nan 8.290 nan 0.000 0.411 80 K N 0.556 120.727 120.400 -0.382 0.000 2.009 80 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 80 K C 2.047 178.458 176.600 -0.316 0.000 1.049 80 K CA 1.969 58.128 56.287 -0.214 0.000 0.929 80 K CB -0.220 32.204 32.500 -0.127 0.000 0.714 80 K HN 0.450 nan 8.250 nan 0.000 0.440 81 Q N 0.041 119.576 119.800 -0.442 0.000 2.230 81 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 81 Q C 0.900 176.694 176.000 -0.344 0.000 0.963 81 Q CA 1.823 57.380 55.803 -0.410 0.000 0.866 81 Q CB 0.085 28.505 28.738 -0.530 0.000 0.931 81 Q HN 0.401 nan 8.270 nan 0.000 0.452 82 N N -1.112 117.316 118.700 -0.453 0.000 2.356 82 N HA 0.099 4.839 4.740 -0.000 0.000 0.178 82 N C 0.660 175.975 175.510 -0.324 0.000 1.075 82 N CA 0.480 53.288 53.050 -0.403 0.000 0.889 82 N CB 0.606 38.750 38.487 -0.573 0.000 0.999 82 N HN 0.196 nan 8.380 nan 0.000 0.464 83 L N -2.298 118.690 121.223 -0.391 0.000 2.249 83 L HA 0.301 4.641 4.340 -0.000 0.000 0.204 83 L C 0.185 177.091 176.870 0.059 0.000 1.135 83 L CA 0.462 55.169 54.840 -0.222 0.000 1.070 83 L CB -0.308 41.479 42.059 -0.452 0.000 2.194 83 L HN -0.142 nan 8.230 nan 0.000 0.504 84 F N 0.830 120.770 119.950 -0.018 0.000 2.259 84 F HA 0.220 4.747 4.527 -0.000 0.000 0.298 84 F C 2.560 178.366 175.800 0.011 0.000 1.088 84 F CA 0.797 58.827 58.000 0.051 0.000 1.358 84 F CB -1.727 37.300 39.000 0.045 0.000 1.040 84 F HN 0.186 nan 8.300 nan 0.000 0.505 85 A N 0.516 123.404 122.820 0.113 0.000 1.892 85 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 85 A C 2.499 180.110 177.584 0.046 0.000 1.188 85 A CA 2.342 54.406 52.037 0.045 0.000 0.631 85 A CB -1.247 17.736 19.000 -0.029 0.000 0.822 85 A HN 0.306 nan 8.150 nan 0.000 0.447 86 A N -1.995 120.849 122.820 0.040 0.000 1.930 86 A HA 0.084 4.404 4.320 -0.000 0.000 0.215 86 A C 1.208 178.821 177.584 0.049 0.000 1.176 86 A CA 1.175 53.230 52.037 0.030 0.000 0.632 86 A CB 0.065 19.073 19.000 0.013 0.000 0.819 86 A HN 0.197 nan 8.150 nan 0.000 0.445 87 K N 0.455 120.930 120.400 0.125 0.000 2.954 87 K HA 0.292 4.612 4.320 -0.000 0.000 0.171 87 K C -3.098 173.658 176.600 0.259 0.000 1.079 87 K CA -2.153 54.225 56.287 0.152 0.000 0.908 87 K CB 1.073 33.704 32.500 0.218 0.000 1.142 87 K HN 0.297 nan 8.250 nan 0.000 0.613 88 P HA 0.136 nan 4.420 nan 0.000 0.272 88 P C -0.215 177.104 177.300 0.032 0.000 1.223 88 P CA -0.125 63.054 63.100 0.131 0.000 0.784 88 P CB 0.528 32.264 31.700 0.059 0.000 0.923 89 F N 0.812 120.700 119.950 -0.104 0.000 2.380 89 F HA 0.303 4.830 4.527 -0.000 0.000 0.321 89 F C 2.299 178.018 175.800 -0.135 0.000 1.103 89 F CA -0.430 57.498 58.000 -0.120 0.000 1.067 89 F CB 0.761 39.569 39.000 -0.320 0.000 1.265 89 F HN 0.307 nan 8.300 nan 0.000 0.517 90 K N 0.557 121.006 120.400 0.080 0.000 2.044 90 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 90 K C 0.009 176.569 176.600 -0.068 0.000 1.049 90 K CA 1.746 58.036 56.287 0.005 0.000 0.927 90 K CB 0.112 32.622 32.500 0.016 0.000 0.713 90 K HN 0.417 nan 8.250 nan 0.000 0.443 91 K N -0.090 120.235 120.400 -0.126 0.000 2.565 91 K HA 0.228 4.548 4.320 -0.000 0.000 0.251 91 K C -1.987 174.321 176.600 -0.485 0.000 0.956 91 K CA -0.356 55.733 56.287 -0.330 0.000 0.809 91 K CB 2.205 34.469 32.500 -0.393 0.000 1.267 91 K HN -0.030 nan 8.250 nan 0.000 0.438 92 S N 3.563 118.904 115.700 -0.599 0.000 2.456 92 S HA 0.465 4.935 4.470 -0.000 0.000 0.316 92 S C -1.203 173.103 174.600 -0.489 0.000 1.089 92 S CA -0.495 57.301 58.200 -0.673 0.000 1.101 92 S CB 0.169 62.726 63.200 -1.072 0.000 0.995 92 S HN 0.420 nan 8.310 nan 0.000 0.468 93 Y N 2.571 122.781 120.300 -0.151 0.000 2.320 93 Y HA 0.596 5.146 4.550 -0.000 0.000 0.334 93 Y C -0.108 175.906 175.900 0.190 0.000 1.055 93 Y CA -0.734 57.400 58.100 0.057 0.000 1.143 93 Y CB 0.678 39.142 38.460 0.007 0.000 1.193 93 Y HN 0.434 nan 8.280 nan 0.000 0.477 94 L N 5.009 126.465 121.223 0.389 0.000 2.333 94 L HA 0.636 4.976 4.340 -0.000 0.000 0.263 94 L C -2.471 174.493 176.870 0.157 0.000 1.014 94 L CA -2.207 52.797 54.840 0.274 0.000 0.820 94 L CB 1.602 43.778 42.059 0.194 0.000 1.352 94 L HN 0.410 nan 8.230 nan 0.000 0.421 95 P HA 0.019 nan 4.420 nan 0.000 0.267 95 P C -0.955 176.339 177.300 -0.010 0.000 1.200 95 P CA -0.182 62.728 63.100 -0.317 0.000 0.772 95 P CB 0.335 31.769 31.700 -0.444 0.000 0.855 96 N N 1.508 120.239 118.700 0.052 0.000 2.482 96 N HA 0.105 4.845 4.740 -0.000 0.000 0.242 96 N C 1.455 176.991 175.510 0.043 0.000 1.100 96 N CA 0.156 53.245 53.050 0.066 0.000 0.946 96 N CB -0.208 38.315 38.487 0.059 0.000 1.227 96 N HN 0.449 nan 8.380 nan 0.000 0.508 97 G N 2.660 111.495 108.800 0.057 0.000 2.498 97 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.219 97 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.219 97 G C 1.049 175.979 174.900 0.051 0.000 1.119 97 G CA 0.390 45.526 45.100 0.060 0.000 0.766 97 G HN 0.620 nan 8.290 nan 0.000 0.552 98 L N 0.790 122.041 121.223 0.047 0.000 2.653 98 L HA 0.366 4.705 4.340 -0.000 0.000 0.231 98 L C 1.465 178.348 176.870 0.022 0.000 1.153 98 L CA -0.594 54.267 54.840 0.035 0.000 0.933 98 L CB -0.119 41.963 42.059 0.038 0.000 1.175 98 L HN 0.158 nan 8.230 nan 0.000 0.473 99 A N 0.327 123.158 122.820 0.019 0.000 2.511 99 A HA 0.396 4.716 4.320 -0.000 0.000 0.242 99 A C 1.394 178.984 177.584 0.010 0.000 1.069 99 A CA 0.648 52.690 52.037 0.009 0.000 0.763 99 A CB 0.634 19.644 19.000 0.016 0.000 1.001 99 A HN 0.372 nan 8.150 nan 0.000 0.498 100 A N 1.385 124.207 122.820 0.004 0.000 1.970 100 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 100 A C 0.850 178.439 177.584 0.009 0.000 1.170 100 A CA 1.541 53.581 52.037 0.005 0.000 0.645 100 A CB -0.003 18.998 19.000 0.002 0.000 0.816 100 A HN 0.780 nan 8.150 nan 0.000 0.447 101 D N -0.576 119.831 120.400 0.012 0.000 2.469 101 D HA 0.446 5.086 4.640 -0.000 0.000 0.251 101 D C 0.690 177.007 176.300 0.028 0.000 1.173 101 D CA -0.414 53.597 54.000 0.019 0.000 0.882 101 D CB 0.922 41.734 40.800 0.020 0.000 1.129 101 D HN 0.120 nan 8.370 nan 0.000 0.549 102 L N 2.703 123.943 121.223 0.028 0.000 2.201 102 L HA -0.028 4.312 4.340 -0.000 0.000 0.212 102 L C 2.465 179.366 176.870 0.052 0.000 1.105 102 L CA 1.067 55.929 54.840 0.036 0.000 0.775 102 L CB -0.289 41.786 42.059 0.026 0.000 0.913 102 L HN 0.425 nan 8.230 nan 0.000 0.440 103 A N 0.359 123.208 122.820 0.049 0.000 1.902 103 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 103 A C 2.368 179.998 177.584 0.076 0.000 1.181 103 A CA 1.489 53.561 52.037 0.059 0.000 0.623 103 A CB -0.314 18.714 19.000 0.046 0.000 0.818 103 A HN 0.291 nan 8.150 nan 0.000 0.443 104 K N -0.669 119.773 120.400 0.070 0.000 2.103 104 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 104 K C 2.063 178.748 176.600 0.141 0.000 1.048 104 K CA 1.642 57.982 56.287 0.089 0.000 0.930 104 K CB -0.110 32.425 32.500 0.058 0.000 0.716 104 K HN 0.558 nan 8.250 nan 0.000 0.444 105 E N 0.770 121.045 120.200 0.125 0.000 2.047 105 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 105 E C 1.905 178.646 176.600 0.234 0.000 0.987 105 E CA 2.193 58.705 56.400 0.187 0.000 0.799 105 E CB -0.273 29.493 29.700 0.109 0.000 0.752 105 E HN 0.364 nan 8.360 nan 0.000 0.449 106 T N -1.427 113.219 114.554 0.152 0.000 2.788 106 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 106 T C 1.851 176.651 174.700 0.166 0.000 1.044 106 T CA 1.461 63.651 62.100 0.150 0.000 1.139 106 T CB -0.373 68.563 68.868 0.113 0.000 0.867 106 T HN 0.205 nan 8.240 nan 0.000 0.454 107 E N 0.742 121.034 120.200 0.153 0.000 2.072 107 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 107 E C 1.954 178.636 176.600 0.136 0.000 0.982 107 E CA 1.068 57.542 56.400 0.123 0.000 0.803 107 E CB -0.880 28.883 29.700 0.104 0.000 0.755 107 E HN 0.697 nan 8.360 nan 0.000 0.453 108 Y N -0.451 119.900 120.300 0.086 0.000 2.165 108 Y HA -0.247 4.302 4.550 -0.000 0.000 0.286 108 Y C 1.941 177.904 175.900 0.105 0.000 1.155 108 Y CA 2.023 60.176 58.100 0.088 0.000 1.164 108 Y CB -0.586 37.938 38.460 0.106 0.000 0.978 108 Y HN 0.173 nan 8.280 nan 0.000 0.513 109 Y N 1.133 121.346 120.300 -0.145 0.000 2.293 109 Y HA -0.165 4.385 4.550 -0.000 0.000 0.291 109 Y C 2.125 177.900 175.900 -0.209 0.000 1.137 109 Y CA 1.742 59.703 58.100 -0.233 0.000 1.202 109 Y CB -0.434 38.016 38.460 -0.018 0.000 0.990 109 Y HN 0.213 nan 8.280 nan 0.000 0.537 110 D N -0.244 120.145 120.400 -0.020 0.000 2.104 110 D HA -0.213 4.426 4.640 -0.000 0.000 0.194 110 D C 2.030 178.232 176.300 -0.164 0.000 0.994 110 D CA 1.696 55.658 54.000 -0.064 0.000 0.830 110 D CB -0.413 40.389 40.800 0.004 0.000 0.959 110 D HN 0.483 nan 8.370 nan 0.000 0.452 111 Q N 0.092 119.780 119.800 -0.187 0.000 2.077 111 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 111 Q C 2.271 178.071 176.000 -0.334 0.000 0.989 111 Q CA 0.852 56.524 55.803 -0.219 0.000 0.853 111 Q CB -0.065 28.567 28.738 -0.178 0.000 0.907 111 Q HN 0.258 nan 8.270 nan 0.000 0.418 112 I N 0.823 121.070 120.570 -0.539 0.000 2.194 112 I HA -0.274 3.896 4.170 -0.000 0.000 0.246 112 I C 2.256 178.109 176.117 -0.440 0.000 1.093 112 I CA 1.541 62.473 61.300 -0.614 0.000 1.355 112 I CB -1.060 36.302 38.000 -1.062 0.000 1.046 112 I HN 0.277 nan 8.210 nan 0.000 0.413 113 L N 0.290 121.262 121.223 -0.418 0.000 2.083 113 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 113 L C 2.697 179.459 176.870 -0.179 0.000 1.083 113 L CA 1.279 55.960 54.840 -0.265 0.000 0.752 113 L CB -0.634 41.302 42.059 -0.205 0.000 0.899 113 L HN 0.184 nan 8.230 nan 0.000 0.433 114 A N -0.711 121.998 122.820 -0.185 0.000 1.929 114 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 114 A C 2.269 179.734 177.584 -0.198 0.000 1.176 114 A CA 1.504 53.451 52.037 -0.151 0.000 0.628 114 A CB -0.425 18.498 19.000 -0.129 0.000 0.816 114 A HN 0.473 nan 8.150 nan 0.000 0.444 115 Q N -2.101 117.526 119.800 -0.288 0.000 2.172 115 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 115 Q C -0.472 175.126 176.000 -0.670 0.000 0.964 115 Q CA 0.927 56.453 55.803 -0.462 0.000 0.855 115 Q CB 0.053 28.481 28.738 -0.517 0.000 0.918 115 Q HN 0.657 nan 8.270 nan 0.000 0.444 116 Y N 0.878 121.072 120.300 -0.176 0.000 2.658 116 Y HA 0.384 4.934 4.550 -0.000 0.000 0.362 116 Y C -2.314 173.513 175.900 -0.123 0.000 1.017 116 Y CA -3.186 54.831 58.100 -0.139 0.000 1.134 116 Y CB 0.965 39.317 38.460 -0.180 0.000 1.144 116 Y HN 0.133 nan 8.280 nan 0.000 0.655 117 P HA 0.101 nan 4.420 nan 0.000 0.271 117 P C 0.123 177.444 177.300 0.034 0.000 1.220 117 P CA 0.180 63.280 63.100 -0.001 0.000 0.768 117 P CB 0.971 32.662 31.700 -0.016 0.000 0.848 118 I N 3.436 124.019 120.570 0.022 0.000 2.533 118 I HA -0.011 4.159 4.170 -0.000 0.000 0.284 118 I C 1.331 177.472 176.117 0.041 0.000 1.109 118 I CA 0.343 61.659 61.300 0.026 0.000 1.412 118 I CB 0.426 38.429 38.000 0.006 0.000 1.396 118 I HN 0.329 nan 8.210 nan 0.000 0.543 119 D N 4.963 125.393 120.400 0.050 0.000 2.162 119 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 119 D C 0.162 176.494 176.300 0.054 0.000 0.964 119 D CA 1.322 55.357 54.000 0.059 0.000 0.847 119 D CB 0.403 41.245 40.800 0.070 0.000 0.988 119 D HN 0.193 nan 8.370 nan 0.000 0.480 120 L N 0.840 122.089 121.223 0.043 0.000 2.476 120 L HA 0.301 4.641 4.340 -0.000 0.000 0.269 120 L C -1.277 175.602 176.870 0.015 0.000 0.965 120 L CA -0.666 54.191 54.840 0.028 0.000 0.845 120 L CB 2.168 44.249 42.059 0.036 0.000 1.259 120 L HN -0.317 nan 8.230 nan 0.000 0.403 121 Q N 4.636 124.430 119.800 -0.010 0.000 2.314 121 Q HA 0.571 4.911 4.340 -0.000 0.000 0.259 121 Q C -1.194 174.792 176.000 -0.024 0.000 0.951 121 Q CA -0.381 55.409 55.803 -0.022 0.000 0.909 121 Q CB 1.029 29.738 28.738 -0.048 0.000 1.236 121 Q HN 0.603 nan 8.270 nan 0.000 0.444 122 I N 5.635 126.207 120.570 0.003 0.000 2.395 122 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 122 I C -0.152 175.946 176.117 -0.031 0.000 1.023 122 I CA -0.310 60.990 61.300 0.000 0.000 1.350 122 I CB 0.232 38.265 38.000 0.055 0.000 1.409 122 I HN 0.704 nan 8.210 nan 0.000 0.507 123 L N 4.348 125.532 121.223 -0.064 0.000 2.371 123 L HA 0.754 5.094 4.340 -0.000 0.000 0.262 123 L C 0.427 177.232 176.870 -0.108 0.000 1.006 123 L CA -0.590 54.199 54.840 -0.085 0.000 0.818 123 L CB 2.443 44.446 42.059 -0.092 0.000 1.354 123 L HN 0.704 nan 8.230 nan 0.000 0.415 124 G N 0.716 109.446 108.800 -0.117 0.000 2.705 124 G HA2 0.741 4.701 3.960 -0.000 0.000 0.299 124 G HA3 0.741 4.701 3.960 -0.000 0.000 0.299 124 G C -1.485 173.327 174.900 -0.147 0.000 1.315 124 G CA -0.477 44.540 45.100 -0.137 0.000 1.045 124 G HN 0.489 nan 8.290 nan 0.000 0.517 125 I N -0.472 119.995 120.570 -0.171 0.000 2.647 125 I HA 0.598 4.768 4.170 -0.000 0.000 0.295 125 I C 0.572 176.512 176.117 -0.296 0.000 1.078 125 I CA -0.903 60.274 61.300 -0.205 0.000 1.048 125 I CB 1.934 39.833 38.000 -0.168 0.000 1.239 125 I HN 0.684 nan 8.210 nan 0.000 0.421 126 G N 4.712 113.170 108.800 -0.570 0.000 2.539 126 G HA2 0.243 4.203 3.960 -0.000 0.000 0.258 126 G HA3 0.243 4.203 3.960 -0.000 0.000 0.258 126 G C 0.518 175.203 174.900 -0.359 0.000 1.202 126 G CA -0.418 44.135 45.100 -0.911 0.000 0.851 126 G HN 0.793 nan 8.290 nan 0.000 0.556 127 R N 0.248 120.667 120.500 -0.135 0.000 2.127 127 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 127 R C 1.350 177.649 176.300 -0.002 0.000 1.134 127 R CA 1.496 57.581 56.100 -0.025 0.000 0.975 127 R CB 0.046 30.372 30.300 0.043 0.000 0.865 127 R HN 0.682 nan 8.270 nan 0.000 0.447 128 N N -0.302 118.424 118.700 0.043 0.000 2.295 128 N HA 0.104 4.844 4.740 -0.000 0.000 0.221 128 N C 0.287 175.829 175.510 0.053 0.000 1.129 128 N CA 0.628 53.723 53.050 0.075 0.000 0.836 128 N CB 0.969 39.540 38.487 0.139 0.000 1.040 128 N HN 0.123 nan 8.380 nan 0.000 0.494 129 A N -0.035 122.766 122.820 -0.031 0.000 3.172 129 A HA -0.283 4.037 4.320 -0.000 0.000 0.263 129 A C 0.536 178.124 177.584 0.007 0.000 1.215 129 A CA 1.007 53.024 52.037 -0.033 0.000 1.065 129 A CB -3.208 15.802 19.000 0.016 0.000 1.148 129 A HN 0.908 nan 8.150 nan 0.000 0.904 130 H N -0.339 118.764 119.070 0.055 0.000 3.016 130 H HA 0.393 4.949 4.556 -0.000 0.000 0.345 130 H C -0.272 175.084 175.328 0.046 0.000 1.066 130 H CA 0.629 56.719 56.048 0.070 0.000 1.390 130 H CB 0.473 30.291 29.762 0.095 0.000 1.344 130 H HN 0.384 nan 8.280 nan 0.000 0.605 131 I N 3.317 124.014 120.570 0.212 0.000 2.439 131 I HA 0.208 4.378 4.170 -0.000 0.000 0.285 131 I C 1.299 177.491 176.117 0.125 0.000 1.021 131 I CA 0.657 62.018 61.300 0.102 0.000 1.091 131 I CB 0.817 38.853 38.000 0.061 0.000 1.242 131 I HN 1.122 nan 8.210 nan 0.000 0.439 132 G N 6.893 115.721 108.800 0.047 0.000 2.596 132 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.304 132 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.304 132 G C 0.187 175.084 174.900 -0.005 0.000 1.189 132 G CA 0.408 45.460 45.100 -0.080 0.000 0.986 132 G HN 0.421 nan 8.290 nan 0.000 0.548 133 F N 3.267 123.223 119.950 0.010 0.000 2.639 133 F HA 0.346 4.872 4.527 -0.000 0.000 0.300 133 F C 1.186 176.986 175.800 -0.001 0.000 1.109 133 F CA -0.970 57.009 58.000 -0.036 0.000 1.335 133 F CB 0.004 38.958 39.000 -0.076 0.000 1.014 133 F HN 0.119 nan 8.300 nan 0.000 0.537 134 N N 2.143 120.989 118.700 0.244 0.000 2.439 134 N HA 0.049 4.789 4.740 -0.000 0.000 0.243 134 N C 0.267 175.899 175.510 0.204 0.000 1.088 134 N CA 0.087 53.271 53.050 0.223 0.000 0.940 134 N CB 0.936 39.557 38.487 0.223 0.000 1.180 134 N HN 0.159 nan 8.380 nan 0.000 0.505 135 E N 1.832 122.121 120.200 0.147 0.000 2.312 135 E HA 0.349 4.699 4.350 -0.000 0.000 0.259 135 E C -2.169 174.492 176.600 0.101 0.000 1.122 135 E CA -1.841 54.635 56.400 0.125 0.000 0.922 135 E CB 0.210 29.945 29.700 0.058 0.000 1.109 135 E HN 0.221 nan 8.360 nan 0.000 0.442 136 P HA -0.043 nan 4.420 nan 0.000 0.261 136 P C 0.566 177.871 177.300 0.010 0.000 1.173 136 P CA 1.406 64.537 63.100 0.052 0.000 0.760 136 P CB 0.222 31.953 31.700 0.053 0.000 0.783 137 G N 1.471 110.250 108.800 -0.035 0.000 2.194 137 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.236 137 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.236 137 G C 0.272 175.109 174.900 -0.105 0.000 0.987 137 G CA -0.076 44.980 45.100 -0.072 0.000 0.635 137 G HN 0.589 nan 8.290 nan 0.000 0.520 138 T N 2.188 116.694 114.554 -0.079 0.000 2.853 138 T HA 0.531 4.881 4.350 -0.000 0.000 0.298 138 T C 0.898 175.470 174.700 -0.213 0.000 0.978 138 T CA 0.571 62.619 62.100 -0.087 0.000 1.152 138 T CB 1.330 70.218 68.868 0.033 0.000 0.914 138 T HN 1.376 nan 8.240 nan 0.000 0.539 139 A N 3.093 125.790 122.820 -0.205 0.000 2.511 139 A HA 0.356 4.675 4.320 -0.000 0.000 0.242 139 A C 0.911 178.417 177.584 -0.131 0.000 1.069 139 A CA -0.382 51.510 52.037 -0.242 0.000 0.763 139 A CB -0.209 18.701 19.000 -0.149 0.000 1.001 139 A HN 0.785 nan 8.150 nan 0.000 0.498 140 F N 1.659 121.610 119.950 0.002 0.000 2.408 140 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 140 F C 2.496 178.303 175.800 0.011 0.000 1.090 140 F CA 1.528 59.536 58.000 0.013 0.000 1.427 140 F CB -0.688 38.322 39.000 0.016 0.000 1.070 140 F HN 0.597 nan 8.300 nan 0.000 0.549 141 S N -1.206 114.579 115.700 0.141 0.000 2.593 141 S HA 0.034 4.504 4.470 -0.000 0.000 0.217 141 S C 0.864 175.493 174.600 0.049 0.000 0.966 141 S CA -0.060 58.189 58.200 0.082 0.000 0.914 141 S CB -1.010 62.216 63.200 0.043 0.000 0.776 141 S HN 0.233 nan 8.310 nan 0.000 0.523 142 S N 1.106 116.826 115.700 0.033 0.000 2.549 142 S HA 0.366 4.836 4.470 -0.000 0.000 0.283 142 S C -0.068 174.582 174.600 0.084 0.000 1.320 142 S CA -0.677 57.515 58.200 -0.013 0.000 1.058 142 S CB 0.755 63.870 63.200 -0.142 0.000 0.882 142 S HN 0.550 nan 8.310 nan 0.000 0.498 143 Q N 0.808 120.669 119.800 0.102 0.000 2.838 143 Q HA 0.386 4.726 4.340 -0.000 0.000 0.189 143 Q C -0.226 175.924 176.000 0.251 0.000 1.029 143 Q CA -1.000 54.889 55.803 0.143 0.000 0.919 143 Q CB 0.299 29.092 28.738 0.092 0.000 2.121 143 Q HN 0.758 nan 8.270 nan 0.000 0.455 144 T N 2.231 116.906 114.554 0.203 0.000 2.867 144 T HA 0.105 4.455 4.350 -0.000 0.000 0.297 144 T C -0.321 174.514 174.700 0.225 0.000 0.989 144 T CA 0.210 62.426 62.100 0.193 0.000 1.159 144 T CB -0.294 68.686 68.868 0.186 0.000 0.928 144 T HN 0.495 nan 8.240 nan 0.000 0.538 145 H N 0.888 119.990 119.070 0.055 0.000 3.008 145 H HA 0.401 4.957 4.556 -0.000 0.000 0.354 145 H C -1.185 174.160 175.328 0.028 0.000 1.252 145 H CA -1.349 54.722 56.048 0.039 0.000 1.117 145 H CB 0.569 30.351 29.762 0.034 0.000 1.857 145 H HN 0.407 nan 8.280 nan 0.000 0.547 146 L N 2.033 123.297 121.223 0.069 0.000 2.410 146 L HA 0.211 4.551 4.340 -0.000 0.000 0.273 146 L C -0.272 176.612 176.870 0.024 0.000 1.144 146 L CA -0.460 54.383 54.840 0.005 0.000 0.863 146 L CB 0.743 42.823 42.059 0.036 0.000 1.140 146 L HN 0.306 nan 8.230 nan 0.000 0.463 147 V N 3.107 122.978 119.914 -0.072 0.000 2.513 147 V HA 0.272 4.392 4.120 -0.000 0.000 0.299 147 V C -0.410 175.620 176.094 -0.107 0.000 1.035 147 V CA -0.907 61.355 62.300 -0.065 0.000 0.889 147 V CB 2.003 33.744 31.823 -0.137 0.000 0.988 147 V HN 0.563 nan 8.190 nan 0.000 0.440 148 D N 4.459 124.811 120.400 -0.081 0.000 2.347 148 D HA 0.383 5.023 4.640 -0.000 0.000 0.235 148 D C 0.043 176.253 176.300 -0.150 0.000 1.149 148 D CA -0.038 53.904 54.000 -0.096 0.000 0.850 148 D CB 1.535 42.301 40.800 -0.057 0.000 1.061 148 D HN 0.325 nan 8.370 nan 0.000 0.487 149 L N 1.647 122.747 121.223 -0.205 0.000 2.467 149 L HA 0.078 4.418 4.340 -0.000 0.000 0.270 149 L C 1.602 178.371 176.870 -0.168 0.000 1.205 149 L CA -0.243 54.426 54.840 -0.285 0.000 0.828 149 L CB 0.109 41.995 42.059 -0.290 0.000 1.101 149 L HN 0.373 nan 8.230 nan 0.000 0.479 150 T N -1.298 113.164 114.554 -0.153 0.000 2.900 150 T HA 0.100 4.450 4.350 -0.000 0.000 0.307 150 T C -1.783 172.884 174.700 -0.055 0.000 1.065 150 T CA -1.379 60.673 62.100 -0.080 0.000 1.105 150 T CB 0.765 69.601 68.868 -0.054 0.000 0.979 150 T HN 0.408 nan 8.240 nan 0.000 0.544 151 P HA -0.106 nan 4.420 nan 0.000 0.217 151 P C 1.791 179.083 177.300 -0.012 0.000 1.148 151 P CA 1.062 64.145 63.100 -0.028 0.000 0.828 151 P CB -0.055 31.633 31.700 -0.021 0.000 0.783 152 S N -1.904 113.797 115.700 0.003 0.000 2.395 152 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 152 S C 1.922 176.551 174.600 0.047 0.000 1.027 152 S CA 1.679 59.895 58.200 0.026 0.000 0.965 152 S CB -1.237 61.987 63.200 0.041 0.000 0.812 152 S HN 0.081 nan 8.310 nan 0.000 0.482 153 T N 2.682 117.263 114.554 0.046 0.000 2.708 153 T HA 0.024 4.374 4.350 -0.000 0.000 0.266 153 T C 1.681 176.417 174.700 0.061 0.000 1.037 153 T CA 1.631 63.785 62.100 0.091 0.000 1.146 153 T CB -0.388 68.523 68.868 0.072 0.000 0.865 153 T HN 0.413 nan 8.240 nan 0.000 0.435 154 I N 1.378 121.946 120.570 -0.002 0.000 2.127 154 I HA -0.210 3.960 4.170 -0.000 0.000 0.241 154 I C 2.962 179.067 176.117 -0.019 0.000 1.075 154 I CA 1.237 62.517 61.300 -0.034 0.000 1.334 154 I CB -0.608 37.352 38.000 -0.066 0.000 1.040 154 I HN 0.186 nan 8.210 nan 0.000 0.405 155 A N 0.855 123.667 122.820 -0.013 0.000 1.917 155 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 155 A C 2.518 180.094 177.584 -0.014 0.000 1.182 155 A CA 2.291 54.318 52.037 -0.017 0.000 0.633 155 A CB -0.907 18.087 19.000 -0.010 0.000 0.819 155 A HN 0.480 nan 8.150 nan 0.000 0.448 156 A N -0.415 122.422 122.820 0.029 0.000 1.929 156 A HA -0.117 4.202 4.320 -0.000 0.000 0.216 156 A C 1.874 179.491 177.584 0.055 0.000 1.176 156 A CA 1.634 53.702 52.037 0.051 0.000 0.628 156 A CB -0.458 18.623 19.000 0.135 0.000 0.816 156 A HN 0.533 nan 8.150 nan 0.000 0.444 157 N N -0.341 118.435 118.700 0.126 0.000 2.376 157 N HA -0.031 4.709 4.740 -0.000 0.000 0.177 157 N C 1.814 177.465 175.510 0.236 0.000 1.024 157 N CA 1.129 54.339 53.050 0.265 0.000 0.893 157 N CB -0.338 38.246 38.487 0.162 0.000 0.980 157 N HN 0.358 nan 8.380 nan 0.000 0.439 158 S N 0.887 116.628 115.700 0.069 0.000 2.383 158 S HA -0.069 4.401 4.470 -0.000 0.000 0.229 158 S C 1.661 176.250 174.600 -0.019 0.000 1.030 158 S CA 0.823 59.058 58.200 0.058 0.000 1.002 158 S CB 0.015 63.197 63.200 -0.030 0.000 0.829 158 S HN 0.212 nan 8.310 nan 0.000 0.467 159 R N 0.224 120.554 120.500 -0.284 0.000 2.226 159 R HA -0.089 4.251 4.340 -0.000 0.000 0.246 159 R C 0.858 176.855 176.300 -0.506 0.000 1.161 159 R CA 0.983 56.770 56.100 -0.521 0.000 0.997 159 R CB -0.972 28.802 30.300 -0.875 0.000 0.870 159 R HN 0.493 nan 8.270 nan 0.000 0.465 160 F N -1.608 118.347 119.950 0.007 0.000 2.653 160 F HA 0.303 4.830 4.527 -0.000 0.000 0.304 160 F C -0.028 175.519 175.800 -0.420 0.000 1.092 160 F CA -0.722 57.166 58.000 -0.186 0.000 1.279 160 F CB 0.197 39.044 39.000 -0.255 0.000 1.044 160 F HN -0.248 nan 8.300 nan 0.000 0.564 161 F N 0.410 120.382 119.950 0.036 0.000 2.507 161 F HA 0.421 4.948 4.527 -0.000 0.000 0.328 161 F C 0.628 176.413 175.800 -0.025 0.000 1.136 161 F CA -1.242 56.754 58.000 -0.006 0.000 0.930 161 F CB 1.074 40.054 39.000 -0.034 0.000 1.166 161 F HN 0.006 nan 8.300 nan 0.000 0.436 162 E N 1.038 121.299 120.200 0.103 0.000 2.954 162 E HA -0.236 4.114 4.350 -0.000 0.000 0.337 162 E C -0.761 175.894 176.600 0.092 0.000 1.417 162 E CA 0.910 57.371 56.400 0.102 0.000 1.411 162 E CB -0.557 29.233 29.700 0.150 0.000 1.796 162 E HN 0.582 nan 8.360 nan 0.000 0.539 163 K N 0.772 121.232 120.400 0.100 0.000 2.203 163 K HA 0.742 5.062 4.320 -0.000 0.000 0.251 163 K C 0.569 177.174 176.600 0.007 0.000 0.944 163 K CA 0.088 56.399 56.287 0.040 0.000 0.829 163 K CB 1.867 34.378 32.500 0.018 0.000 1.125 163 K HN 0.467 nan 8.250 nan 0.000 0.430 164 A N 2.011 124.815 122.820 -0.027 0.000 1.972 164 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 164 A C 1.587 179.094 177.584 -0.128 0.000 1.169 164 A CA 1.527 53.519 52.037 -0.074 0.000 0.635 164 A CB -0.595 18.370 19.000 -0.058 0.000 0.810 164 A HN 0.893 nan 8.150 nan 0.000 0.446 165 E N 0.490 120.631 120.200 -0.098 0.000 2.265 165 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 165 E C 1.088 177.590 176.600 -0.164 0.000 0.996 165 E CA 1.177 57.512 56.400 -0.107 0.000 0.832 165 E CB -0.173 29.487 29.700 -0.067 0.000 0.756 165 E HN 0.524 nan 8.360 nan 0.000 0.491 166 D N 0.132 120.411 120.400 -0.203 0.000 2.277 166 D HA -0.032 4.608 4.640 -0.000 0.000 0.208 166 D C 0.027 175.905 176.300 -0.702 0.000 0.962 166 D CA 0.311 54.134 54.000 -0.295 0.000 0.865 166 D CB 0.166 40.902 40.800 -0.107 0.000 0.939 166 D HN -0.004 nan 8.370 nan 0.000 0.510 167 V N 3.664 123.102 119.914 -0.793 0.000 2.485 167 V HA 0.054 4.173 4.120 -0.000 0.000 0.287 167 V C -1.966 173.769 176.094 -0.599 0.000 1.022 167 V CA -1.096 60.582 62.300 -1.036 0.000 1.067 167 V CB 0.298 31.781 31.823 -0.566 0.000 0.967 167 V HN -0.019 nan 8.190 nan 0.000 0.479 168 P HA 0.186 nan 4.420 nan 0.000 0.269 168 P C 0.229 177.423 177.300 -0.177 0.000 1.209 168 P CA -0.194 62.754 63.100 -0.254 0.000 0.776 168 P CB 0.638 32.258 31.700 -0.133 0.000 0.876 169 K N 0.433 120.764 120.400 -0.116 0.000 2.412 169 K HA 0.177 4.497 4.320 -0.000 0.000 0.202 169 K C 0.479 177.023 176.600 -0.093 0.000 1.102 169 K CA 0.426 56.650 56.287 -0.106 0.000 1.027 169 K CB 0.856 33.298 32.500 -0.098 0.000 0.931 169 K HN 0.570 nan 8.250 nan 0.000 0.557 170 Q N -0.335 119.427 119.800 -0.063 0.000 2.433 170 Q HA 0.730 5.070 4.340 -0.000 0.000 0.279 170 Q C -1.236 174.744 176.000 -0.032 0.000 1.105 170 Q CA -0.895 54.867 55.803 -0.069 0.000 0.815 170 Q CB 2.694 31.404 28.738 -0.046 0.000 1.403 170 Q HN 0.061 nan 8.270 nan 0.000 0.435 171 A N 1.107 123.868 122.820 -0.097 0.000 2.515 171 A HA 0.730 5.050 4.320 -0.000 0.000 0.296 171 A C -1.224 176.322 177.584 -0.064 0.000 1.094 171 A CA -0.687 51.312 52.037 -0.065 0.000 0.718 171 A CB 1.034 19.975 19.000 -0.098 0.000 1.307 171 A HN 0.660 nan 8.150 nan 0.000 0.408 172 I N 1.551 122.090 120.570 -0.052 0.000 2.325 172 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 172 I C 0.018 176.062 176.117 -0.123 0.000 1.019 172 I CA 0.262 61.505 61.300 -0.094 0.000 1.302 172 I CB 1.579 39.522 38.000 -0.096 0.000 1.401 172 I HN 0.433 nan 8.210 nan 0.000 0.485 173 S N 7.018 122.611 115.700 -0.177 0.000 2.614 173 S HA 0.508 4.978 4.470 -0.000 0.000 0.288 173 S C -0.211 174.309 174.600 -0.133 0.000 1.137 173 S CA -0.793 57.312 58.200 -0.157 0.000 0.992 173 S CB 1.552 64.657 63.200 -0.158 0.000 1.026 173 S HN 0.477 nan 8.310 nan 0.000 0.486 174 M N 2.726 122.323 119.600 -0.006 0.000 2.248 174 M HA 0.116 4.596 4.480 -0.000 0.000 0.343 174 M C 1.129 177.496 176.300 0.111 0.000 1.243 174 M CA 0.353 55.713 55.300 0.099 0.000 1.025 174 M CB -0.011 32.666 32.600 0.130 0.000 1.759 174 M HN 0.801 nan 8.290 nan 0.000 0.452 175 G N 2.251 111.179 108.800 0.213 0.000 2.537 175 G HA2 0.482 4.442 3.960 -0.000 0.000 0.297 175 G HA3 0.482 4.442 3.960 -0.000 0.000 0.297 175 G C 0.592 175.608 174.900 0.194 0.000 1.310 175 G CA -0.782 44.498 45.100 0.301 0.000 1.027 175 G HN 0.812 nan 8.290 nan 0.000 0.505 176 L N 0.036 121.377 121.223 0.197 0.000 2.179 176 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 176 L C 3.203 180.159 176.870 0.142 0.000 1.096 176 L CA 1.156 56.105 54.840 0.182 0.000 0.779 176 L CB -0.348 41.878 42.059 0.279 0.000 0.922 176 L HN 0.587 nan 8.230 nan 0.000 0.443 177 A N -0.019 122.883 122.820 0.136 0.000 1.873 177 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 177 A C 2.519 180.152 177.584 0.081 0.000 1.186 177 A CA 2.005 54.102 52.037 0.101 0.000 0.616 177 A CB -0.619 18.433 19.000 0.087 0.000 0.823 177 A HN 0.378 nan 8.150 nan 0.000 0.442 178 S N 0.376 116.129 115.700 0.088 0.000 2.359 178 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 178 S C 1.821 176.457 174.600 0.060 0.000 1.039 178 S CA 1.724 59.967 58.200 0.071 0.000 1.042 178 S CB -0.667 62.589 63.200 0.093 0.000 0.915 178 S HN 0.539 nan 8.310 nan 0.000 0.439 179 I N 1.487 122.097 120.570 0.067 0.000 2.208 179 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 179 I C 2.363 178.503 176.117 0.037 0.000 1.097 179 I CA 1.044 62.367 61.300 0.039 0.000 1.363 179 I CB -0.418 37.602 38.000 0.032 0.000 1.051 179 I HN 0.254 nan 8.210 nan 0.000 0.413 180 M N 0.217 119.859 119.600 0.069 0.000 2.435 180 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 180 M C 2.249 178.658 176.300 0.181 0.000 1.065 180 M CA 1.364 56.746 55.300 0.137 0.000 1.076 180 M CB -1.126 31.541 32.600 0.112 0.000 1.403 180 M HN 0.203 nan 8.290 nan 0.000 0.454 181 S N 0.425 116.186 115.700 0.101 0.000 2.481 181 S HA 0.159 4.628 4.470 -0.000 0.000 0.231 181 S C 1.102 175.765 174.600 0.104 0.000 0.996 181 S CA 0.222 58.469 58.200 0.079 0.000 0.942 181 S CB -0.420 62.800 63.200 0.032 0.000 0.768 181 S HN 0.544 nan 8.310 nan 0.000 0.520 182 A N 2.322 125.212 122.820 0.115 0.000 2.561 182 A HA 0.088 4.408 4.320 -0.000 0.000 0.234 182 A C 1.361 179.074 177.584 0.215 0.000 1.055 182 A CA -0.014 52.086 52.037 0.105 0.000 0.756 182 A CB 0.320 19.333 19.000 0.022 0.000 0.986 182 A HN 0.086 nan 8.150 nan 0.000 0.505 183 K N 0.600 121.081 120.400 0.134 0.000 2.097 183 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 183 K C 0.732 177.458 176.600 0.210 0.000 1.049 183 K CA 1.497 57.865 56.287 0.134 0.000 0.933 183 K CB -0.284 32.264 32.500 0.080 0.000 0.717 183 K HN 0.830 nan 8.250 nan 0.000 0.442 184 M N 0.028 119.716 119.600 0.147 0.000 2.433 184 M HA 0.394 4.874 4.480 -0.000 0.000 0.290 184 M C -1.807 174.469 176.300 -0.040 0.000 1.173 184 M CA -0.482 54.875 55.300 0.094 0.000 0.905 184 M CB 1.980 34.614 32.600 0.056 0.000 1.692 184 M HN -0.152 nan 8.290 nan 0.000 0.462 185 I N 4.625 125.107 120.570 -0.147 0.000 2.466 185 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 185 I C -1.473 174.573 176.117 -0.118 0.000 1.026 185 I CA -0.929 60.252 61.300 -0.199 0.000 1.078 185 I CB 2.111 39.880 38.000 -0.385 0.000 1.249 185 I HN 0.561 nan 8.210 nan 0.000 0.429 186 L N 7.818 128.992 121.223 -0.082 0.000 2.283 186 L HA 0.490 4.830 4.340 -0.000 0.000 0.281 186 L C -1.013 175.810 176.870 -0.079 0.000 1.033 186 L CA -0.170 54.633 54.840 -0.062 0.000 0.848 186 L CB 1.057 43.098 42.059 -0.030 0.000 1.226 186 L HN 0.516 nan 8.230 nan 0.000 0.429 187 L N 5.502 126.666 121.223 -0.098 0.000 2.275 187 L HA 0.563 4.903 4.340 -0.000 0.000 0.288 187 L C -0.574 176.202 176.870 -0.157 0.000 1.046 187 L CA -0.127 54.639 54.840 -0.123 0.000 0.805 187 L CB 0.947 42.931 42.059 -0.126 0.000 1.193 187 L HN 0.667 nan 8.230 nan 0.000 0.426 188 M N 5.238 124.713 119.600 -0.208 0.000 2.404 188 M HA 0.732 5.212 4.480 -0.000 0.000 0.338 188 M C -0.551 175.402 176.300 -0.578 0.000 1.150 188 M CA -0.375 54.691 55.300 -0.390 0.000 1.016 188 M CB 2.041 34.473 32.600 -0.279 0.000 1.672 188 M HN 0.635 nan 8.290 nan 0.000 0.448 189 A N 2.753 125.030 122.820 -0.905 0.000 2.488 189 A HA 0.879 5.199 4.320 -0.000 0.000 0.295 189 A C -1.827 175.242 177.584 -0.858 0.000 1.045 189 A CA -0.567 51.053 52.037 -0.696 0.000 0.703 189 A CB 0.961 19.757 19.000 -0.339 0.000 1.271 189 A HN 0.658 nan 8.150 nan 0.000 0.400 190 F N 0.977 120.913 119.950 -0.024 0.000 2.569 190 F HA 0.787 5.314 4.527 -0.000 0.000 0.312 190 F C 0.688 176.482 175.800 -0.011 0.000 1.109 190 F CA -0.112 57.878 58.000 -0.016 0.000 0.919 190 F CB 2.281 41.272 39.000 -0.016 0.000 1.211 190 F HN 1.553 nan 8.300 nan 0.000 0.446 191 G N 2.271 111.174 108.800 0.172 0.000 2.719 191 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.686 191 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.686 191 G C 0.282 175.213 174.900 0.052 0.000 1.201 191 G CA -0.457 44.700 45.100 0.095 0.000 0.768 191 G HN 0.692 nan 8.290 nan 0.000 0.629 192 E N 0.939 121.163 120.200 0.041 0.000 2.169 192 E HA -0.199 4.151 4.350 -0.000 0.000 0.202 192 E C 1.973 178.585 176.600 0.020 0.000 1.016 192 E CA 2.215 58.631 56.400 0.026 0.000 0.817 192 E CB -0.125 29.590 29.700 0.025 0.000 0.736 192 E HN 0.779 nan 8.360 nan 0.000 0.462 193 E N 0.279 120.494 120.200 0.025 0.000 2.338 193 E HA -0.082 4.268 4.350 -0.000 0.000 0.197 193 E C 1.195 177.798 176.600 0.006 0.000 1.007 193 E CA 0.796 57.209 56.400 0.021 0.000 0.849 193 E CB 0.117 29.836 29.700 0.032 0.000 0.774 193 E HN 0.096 nan 8.360 nan 0.000 0.506 194 K N -0.238 120.160 120.400 -0.005 0.000 2.367 194 K HA 0.283 4.603 4.320 -0.000 0.000 0.194 194 K C 1.670 178.249 176.600 -0.033 0.000 1.027 194 K CA 0.594 56.861 56.287 -0.033 0.000 1.075 194 K CB 0.455 32.917 32.500 -0.063 0.000 0.845 194 K HN 0.109 nan 8.250 nan 0.000 0.529 195 A N 1.706 124.517 122.820 -0.015 0.000 1.902 195 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 195 A C 2.190 179.766 177.584 -0.013 0.000 1.181 195 A CA 1.676 53.706 52.037 -0.013 0.000 0.623 195 A CB -0.306 18.693 19.000 -0.001 0.000 0.818 195 A HN 0.404 nan 8.150 nan 0.000 0.443 196 E N -0.272 119.924 120.200 -0.007 0.000 2.072 196 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 196 E C 2.148 178.743 176.600 -0.008 0.000 0.985 196 E CA 0.905 57.303 56.400 -0.003 0.000 0.801 196 E CB -0.219 29.484 29.700 0.005 0.000 0.750 196 E HN 0.539 nan 8.360 nan 0.000 0.452 197 A N 0.479 123.288 122.820 -0.019 0.000 1.898 197 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 197 A C 2.392 179.954 177.584 -0.037 0.000 1.181 197 A CA 1.301 53.321 52.037 -0.029 0.000 0.620 197 A CB -0.656 18.312 19.000 -0.053 0.000 0.819 197 A HN 0.216 nan 8.150 nan 0.000 0.442 198 V N -0.080 119.805 119.914 -0.047 0.000 2.295 198 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 198 V C 3.078 179.152 176.094 -0.032 0.000 1.049 198 V CA 1.996 64.265 62.300 -0.051 0.000 1.024 198 V CB -1.226 30.560 31.823 -0.062 0.000 0.648 198 V HN 0.623 nan 8.190 nan 0.000 0.447 199 A N -0.001 122.806 122.820 -0.022 0.000 1.883 199 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 199 A C 2.437 180.017 177.584 -0.007 0.000 1.186 199 A CA 2.281 54.311 52.037 -0.012 0.000 0.624 199 A CB -0.917 18.079 19.000 -0.006 0.000 0.822 199 A HN 0.591 nan 8.150 nan 0.000 0.444 200 A N -0.574 122.244 122.820 -0.004 0.000 1.940 200 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 200 A C 2.295 179.881 177.584 0.005 0.000 1.176 200 A CA 2.013 54.053 52.037 0.006 0.000 0.631 200 A CB -0.567 18.441 19.000 0.013 0.000 0.814 200 A HN 0.692 nan 8.150 nan 0.000 0.446 201 M N -0.458 119.137 119.600 -0.007 0.000 2.117 201 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 201 M C 1.687 177.975 176.300 -0.019 0.000 1.065 201 M CA 2.042 57.334 55.300 -0.014 0.000 1.114 201 M CB -0.107 32.474 32.600 -0.032 0.000 1.361 201 M HN 0.185 nan 8.290 nan 0.000 0.408 202 V N 0.106 120.008 119.914 -0.020 0.000 2.500 202 V HA -0.081 4.039 4.120 -0.000 0.000 0.243 202 V C 2.200 178.287 176.094 -0.012 0.000 1.039 202 V CA 1.279 63.568 62.300 -0.019 0.000 1.053 202 V CB -0.269 31.541 31.823 -0.022 0.000 0.695 202 V HN 0.382 nan 8.190 nan 0.000 0.463 203 K N -0.304 120.092 120.400 -0.006 0.000 2.435 203 K HA 0.297 4.617 4.320 -0.000 0.000 0.199 203 K C 0.963 177.565 176.600 0.003 0.000 1.153 203 K CA 0.567 56.853 56.287 -0.002 0.000 0.974 203 K CB 0.699 33.198 32.500 -0.001 0.000 0.997 203 K HN 0.428 nan 8.250 nan 0.000 0.547 204 G N 2.935 111.739 108.800 0.008 0.000 2.563 204 G HA2 0.285 4.244 3.960 -0.000 0.000 0.283 204 G HA3 0.285 4.244 3.960 -0.000 0.000 0.283 204 G C -2.446 172.467 174.900 0.021 0.000 1.309 204 G CA -0.797 44.313 45.100 0.016 0.000 1.022 204 G HN -0.089 nan 8.290 nan 0.000 0.501 205 P HA 0.168 nan 4.420 nan 0.000 0.272 205 P C -0.312 177.023 177.300 0.059 0.000 1.230 205 P CA -0.315 62.808 63.100 0.039 0.000 0.788 205 P CB 1.095 32.821 31.700 0.043 0.000 0.949 206 V N 1.815 121.767 119.914 0.063 0.000 2.387 206 V HA 0.301 4.421 4.120 -0.000 0.000 0.260 206 V C 0.914 177.147 176.094 0.232 0.000 1.054 206 V CA 0.690 63.048 62.300 0.097 0.000 0.967 206 V CB -0.181 31.647 31.823 0.009 0.000 1.036 206 V HN 0.772 nan 8.190 nan 0.000 0.481 207 T N 2.669 117.429 114.554 0.343 0.000 2.982 207 T HA 0.351 4.701 4.350 -0.000 0.000 0.321 207 T C 0.564 175.426 174.700 0.271 0.000 1.229 207 T CA -0.531 61.725 62.100 0.260 0.000 1.044 207 T CB 1.864 70.804 68.868 0.120 0.000 1.184 207 T HN 0.622 nan 8.240 nan 0.000 0.477 208 E N 1.537 121.662 120.200 -0.124 0.000 2.265 208 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 208 E C 1.684 178.237 176.600 -0.078 0.000 0.996 208 E CA 0.726 56.910 56.400 -0.361 0.000 0.832 208 E CB 0.149 29.551 29.700 -0.496 0.000 0.756 208 E HN 0.525 nan 8.360 nan 0.000 0.491 209 E N -0.066 120.127 120.200 -0.010 0.000 2.267 209 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 209 E C 0.199 176.838 176.600 0.064 0.000 0.998 209 E CA 0.739 57.153 56.400 0.024 0.000 0.830 209 E CB 0.168 29.883 29.700 0.025 0.000 0.751 209 E HN 0.234 nan 8.360 nan 0.000 0.491 210 I N 1.445 122.079 120.570 0.107 0.000 2.595 210 I HA 0.136 4.306 4.170 -0.000 0.000 0.275 210 I C -1.954 174.279 176.117 0.192 0.000 1.092 210 I CA -2.144 59.228 61.300 0.121 0.000 1.145 210 I CB 1.279 39.339 38.000 0.100 0.000 1.276 210 I HN -0.272 nan 8.210 nan 0.000 0.497 211 P HA -0.180 nan 4.420 nan 0.000 0.216 211 P C 1.631 179.066 177.300 0.224 0.000 1.153 211 P CA 1.629 64.887 63.100 0.264 0.000 0.858 211 P CB 0.485 32.305 31.700 0.199 0.000 0.789 212 A N -0.080 122.806 122.820 0.111 0.000 2.070 212 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 212 A C 2.280 179.864 177.584 0.001 0.000 1.159 212 A CA 1.873 53.931 52.037 0.035 0.000 0.656 212 A CB -1.580 17.417 19.000 -0.005 0.000 0.800 212 A HN 0.346 nan 8.150 nan 0.000 0.453 213 S N -0.056 115.661 115.700 0.029 0.000 2.440 213 S HA -0.180 4.290 4.470 -0.000 0.000 0.238 213 S C 1.686 176.194 174.600 -0.152 0.000 1.010 213 S CA 1.247 59.434 58.200 -0.021 0.000 0.972 213 S CB -0.598 62.628 63.200 0.044 0.000 0.774 213 S HN 0.391 nan 8.310 nan 0.000 0.501 214 I N 2.184 122.567 120.570 -0.312 0.000 2.399 214 I HA -0.089 4.081 4.170 -0.000 0.000 0.254 214 I C 1.969 177.939 176.117 -0.245 0.000 1.146 214 I CA 0.746 61.710 61.300 -0.559 0.000 1.412 214 I CB -0.557 36.927 38.000 -0.859 0.000 1.076 214 I HN 0.345 nan 8.210 nan 0.000 0.432 215 L N -0.540 120.603 121.223 -0.133 0.000 2.261 215 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 215 L C 2.332 179.183 176.870 -0.032 0.000 1.114 215 L CA 1.017 55.820 54.840 -0.062 0.000 0.777 215 L CB -0.762 41.255 42.059 -0.069 0.000 0.910 215 L HN 0.342 nan 8.230 nan 0.000 0.440 216 Q N -0.496 119.266 119.800 -0.063 0.000 2.291 216 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 216 Q C 1.975 177.951 176.000 -0.040 0.000 0.976 216 Q CA 1.853 57.629 55.803 -0.045 0.000 0.875 216 Q CB -0.113 28.593 28.738 -0.053 0.000 0.927 216 Q HN 0.645 nan 8.270 nan 0.000 0.450 217 T N -3.549 110.969 114.554 -0.059 0.000 3.069 217 T HA 0.010 4.359 4.350 -0.000 0.000 0.252 217 T C 0.430 175.110 174.700 -0.034 0.000 1.053 217 T CA -0.340 61.724 62.100 -0.060 0.000 0.964 217 T CB 0.120 68.925 68.868 -0.104 0.000 1.005 217 T HN 0.164 nan 8.240 nan 0.000 0.532 218 H N 2.937 121.963 119.070 -0.073 0.000 2.610 218 H HA 0.229 4.785 4.556 -0.000 0.000 0.336 218 H C -1.724 173.580 175.328 -0.040 0.000 1.087 218 H CA -1.702 54.313 56.048 -0.054 0.000 1.405 218 H CB 2.176 31.907 29.762 -0.052 0.000 1.460 218 H HN 0.028 nan 8.280 nan 0.000 0.538 219 P HA -0.014 nan 4.420 nan 0.000 0.233 219 P C -0.164 177.140 177.300 0.006 0.000 1.167 219 P CA 0.863 63.882 63.100 -0.135 0.000 0.770 219 P CB 0.589 32.162 31.700 -0.211 0.000 0.837 220 K N 0.195 120.721 120.400 0.211 0.000 2.896 220 K HA 0.350 4.669 4.320 -0.000 0.000 0.228 220 K C -1.781 174.955 176.600 0.227 0.000 1.151 220 K CA -0.305 56.104 56.287 0.204 0.000 1.035 220 K CB 1.084 33.670 32.500 0.143 0.000 1.263 220 K HN -0.306 nan 8.250 nan 0.000 0.574 221 V N 4.824 124.808 119.914 0.118 0.000 2.495 221 V HA 0.540 4.660 4.120 -0.000 0.000 0.298 221 V C -0.362 175.724 176.094 -0.013 0.000 1.031 221 V CA -0.902 61.396 62.300 -0.004 0.000 0.871 221 V CB 1.675 33.477 31.823 -0.034 0.000 0.988 221 V HN 0.511 nan 8.190 nan 0.000 0.432 222 I N 5.539 126.088 120.570 -0.034 0.000 2.406 222 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 222 I C -0.518 175.571 176.117 -0.047 0.000 0.999 222 I CA -0.761 60.522 61.300 -0.029 0.000 1.124 222 I CB 1.547 39.533 38.000 -0.023 0.000 1.289 222 I HN 0.446 nan 8.210 nan 0.000 0.441 223 L N 7.926 129.121 121.223 -0.046 0.000 2.313 223 L HA 0.625 4.965 4.340 -0.000 0.000 0.283 223 L C -0.860 175.977 176.870 -0.055 0.000 1.013 223 L CA -0.010 54.790 54.840 -0.066 0.000 0.816 223 L CB 1.128 43.148 42.059 -0.064 0.000 1.236 223 L HN 0.406 nan 8.230 nan 0.000 0.419 224 I N 6.692 127.215 120.570 -0.078 0.000 2.411 224 I HA 0.490 4.660 4.170 -0.000 0.000 0.284 224 I C -0.830 175.206 176.117 -0.133 0.000 1.012 224 I CA -0.837 60.438 61.300 -0.041 0.000 1.119 224 I CB 1.710 39.721 38.000 0.017 0.000 1.261 224 I HN 0.505 nan 8.210 nan 0.000 0.448 225 V N 2.061 121.942 119.914 -0.055 0.000 2.789 225 V HA 0.579 4.699 4.120 -0.000 0.000 0.311 225 V C -0.636 175.516 176.094 0.096 0.000 1.073 225 V CA -0.875 61.376 62.300 -0.083 0.000 0.921 225 V CB 1.915 33.688 31.823 -0.083 0.000 1.009 225 V HN 0.699 nan 8.190 nan 0.000 0.426 226 D N 1.901 122.433 120.400 0.221 0.000 2.377 226 D HA 0.164 4.804 4.640 -0.000 0.000 0.245 226 D C 0.913 177.270 176.300 0.095 0.000 1.196 226 D CA -0.278 53.844 54.000 0.204 0.000 0.962 226 D CB 0.741 41.704 40.800 0.272 0.000 1.127 226 D HN 0.526 nan 8.370 nan 0.000 0.471 227 E N 0.435 120.678 120.200 0.071 0.000 2.097 227 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 227 E C 1.730 178.352 176.600 0.037 0.000 1.000 227 E CA 1.377 57.802 56.400 0.043 0.000 0.804 227 E CB -0.155 29.564 29.700 0.033 0.000 0.740 227 E HN 0.565 nan 8.360 nan 0.000 0.454 228 K N 0.139 120.567 120.400 0.047 0.000 2.062 228 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 228 K C 2.141 178.758 176.600 0.029 0.000 1.051 228 K CA 1.082 57.392 56.287 0.038 0.000 0.941 228 K CB -0.083 32.445 32.500 0.047 0.000 0.719 228 K HN 0.045 nan 8.250 nan 0.000 0.440 229 A N 0.951 123.791 122.820 0.033 0.000 2.014 229 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 229 A C 2.106 179.681 177.584 -0.016 0.000 1.163 229 A CA 1.542 53.578 52.037 -0.002 0.000 0.652 229 A CB -0.493 18.485 19.000 -0.036 0.000 0.808 229 A HN 0.399 nan 8.150 nan 0.000 0.449 230 G N -1.376 107.423 108.800 -0.003 0.000 3.141 230 G HA2 0.332 4.292 3.960 -0.000 0.000 0.218 230 G HA3 0.332 4.292 3.960 -0.000 0.000 0.218 230 G C 1.242 176.141 174.900 -0.001 0.000 1.170 230 G CA 0.796 45.891 45.100 -0.008 0.000 0.769 230 G HN 0.613 nan 8.290 nan 0.000 0.546 231 A N 0.621 123.444 122.820 0.004 0.000 2.024 231 A HA 0.142 4.462 4.320 -0.000 0.000 0.220 231 A C 2.370 179.956 177.584 0.003 0.000 1.164 231 A CA 1.787 53.827 52.037 0.006 0.000 0.643 231 A CB -0.324 18.681 19.000 0.009 0.000 0.806 231 A HN 0.461 nan 8.150 nan 0.000 0.451 232 G N -0.919 107.881 108.800 -0.001 0.000 3.042 232 G HA2 0.417 4.377 3.960 -0.000 0.000 0.212 232 G HA3 0.417 4.377 3.960 -0.000 0.000 0.212 232 G C 0.578 175.476 174.900 -0.004 0.000 1.166 232 G CA 0.525 45.624 45.100 -0.002 0.000 0.767 232 G HN 0.684 nan 8.290 nan 0.000 0.546 233 I N 0.000 120.567 120.570 -0.005 0.000 2.984 233 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 233 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 233 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494