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_A 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 0.001 0.000 0.244 -1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 -1 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 0 S N -0.151 115.545 115.700 -0.007 0.000 2.651 0 S HA 0.764 5.234 4.470 0.001 0.000 0.291 0 S C -0.303 174.307 174.600 0.017 0.000 1.141 0 S CA -0.232 57.969 58.200 0.002 0.000 1.027 0 S CB 1.892 65.089 63.200 -0.004 0.000 1.043 0 S HN 1.004 nan 8.310 nan 0.000 0.530 1 M N 2.253 121.856 119.600 0.005 0.000 2.060 1 M HA 0.465 4.945 4.480 0.001 0.000 0.275 1 M C -1.369 174.927 176.300 -0.006 0.000 0.919 1 M CA -0.327 54.973 55.300 -0.001 0.000 0.970 1 M CB 1.104 33.699 32.600 -0.008 0.000 1.670 1 M HN 0.623 nan 8.290 nan 0.000 0.440 2 K N 2.564 122.960 120.400 -0.006 0.000 2.185 2 K HA 0.481 4.801 4.320 0.001 0.000 0.271 2 K C -0.614 175.981 176.600 -0.009 0.000 1.013 2 K CA -0.393 55.890 56.287 -0.007 0.000 0.943 2 K CB 1.409 33.906 32.500 -0.005 0.000 0.998 2 K HN 0.594 nan 8.250 nan 0.000 0.468 3 T N 2.985 117.535 114.554 -0.007 0.000 2.779 3 T HA 0.427 4.778 4.350 0.001 0.000 0.280 3 T C 0.056 174.758 174.700 0.003 0.000 0.987 3 T CA -0.616 61.480 62.100 -0.006 0.000 0.966 3 T CB 0.568 69.431 68.868 -0.007 0.000 0.933 3 T HN 0.331 nan 8.240 nan 0.000 0.442 4 I N 3.129 123.705 120.570 0.010 0.000 2.330 4 I HA 0.386 4.557 4.170 0.001 0.000 0.289 4 I C 0.326 176.463 176.117 0.034 0.000 1.001 4 I CA -0.739 60.575 61.300 0.024 0.000 1.193 4 I CB 1.183 39.203 38.000 0.033 0.000 1.345 4 I HN 0.281 nan 8.210 nan 0.000 0.461 5 K N 5.607 126.026 120.400 0.032 0.000 2.172 5 K HA 0.658 4.979 4.320 0.001 0.000 0.276 5 K C -0.642 175.988 176.600 0.051 0.000 1.013 5 K CA -0.472 55.840 56.287 0.041 0.000 0.913 5 K CB 1.658 34.175 32.500 0.029 0.000 1.055 5 K HN 0.513 nan 8.250 nan 0.000 0.461 6 V N -0.591 119.365 119.914 0.070 0.000 3.130 6 V HA 0.370 4.491 4.120 0.001 0.000 0.310 6 V C 0.910 177.037 176.094 0.054 0.000 1.158 6 V CA -0.976 61.363 62.300 0.064 0.000 1.029 6 V CB 1.922 33.797 31.823 0.085 0.000 1.057 6 V HN 0.801 nan 8.190 nan 0.000 0.436 7 K N 1.328 121.744 120.400 0.027 0.000 2.057 7 K HA -0.076 4.245 4.320 0.001 0.000 0.207 7 K C 0.481 177.088 176.600 0.013 0.000 1.049 7 K CA 2.162 58.458 56.287 0.015 0.000 0.931 7 K CB 0.019 32.518 32.500 -0.001 0.000 0.714 7 K HN 1.065 nan 8.250 nan 0.000 0.440 8 N N -2.552 116.139 118.700 -0.014 0.000 3.179 8 N HA 0.000 4.741 4.740 0.001 0.000 0.250 8 N C -0.262 175.102 175.510 -0.243 0.000 1.507 8 N CA -0.819 52.188 53.050 -0.070 0.000 0.883 8 N CB 0.775 39.216 38.487 -0.077 0.000 1.435 8 N HN -0.201 nan 8.380 nan 0.000 0.532 9 K N -0.720 119.400 120.400 -0.466 0.000 2.063 9 K HA -0.110 4.210 4.320 0.001 0.000 0.208 9 K C 0.954 177.143 176.600 -0.685 0.000 1.048 9 K CA 2.263 57.881 56.287 -1.115 0.000 0.928 9 K CB -0.561 31.436 32.500 -0.837 0.000 0.713 9 K HN 0.609 nan 8.250 nan 0.000 0.442 10 T N 1.344 115.688 114.554 -0.350 0.000 2.746 10 T HA -0.104 4.247 4.350 0.001 0.000 0.267 10 T C 1.519 176.123 174.700 -0.159 0.000 1.039 10 T CA 1.325 63.295 62.100 -0.215 0.000 1.142 10 T CB -0.106 68.677 68.868 -0.141 0.000 0.866 10 T HN 0.299 nan 8.240 nan 0.000 0.444 11 E N 0.538 120.657 120.200 -0.136 0.000 2.112 11 E HA 0.023 4.374 4.350 0.001 0.000 0.190 11 E C 2.568 179.153 176.600 -0.025 0.000 0.979 11 E CA 0.838 57.201 56.400 -0.062 0.000 0.814 11 E CB -0.640 29.037 29.700 -0.038 0.000 0.762 11 E HN 0.551 nan 8.360 nan 0.000 0.460 12 G N 0.747 109.516 108.800 -0.052 0.000 2.422 12 G HA2 -0.214 3.747 3.960 0.001 0.000 0.218 12 G HA3 -0.214 3.747 3.960 0.001 0.000 0.218 12 G C 1.808 176.776 174.900 0.112 0.000 1.146 12 G CA 0.921 46.086 45.100 0.108 0.000 0.769 12 G HN 0.199 nan 8.290 nan 0.000 0.547 13 S N 0.255 115.941 115.700 -0.024 0.000 2.402 13 S HA -0.017 4.453 4.470 0.001 0.000 0.229 13 S C 2.206 176.859 174.600 0.089 0.000 1.021 13 S CA 1.011 59.230 58.200 0.033 0.000 0.974 13 S CB -0.077 63.084 63.200 -0.064 0.000 0.800 13 S HN 0.410 nan 8.310 nan 0.000 0.484 14 K N 0.757 121.187 120.400 0.050 0.000 2.057 14 K HA 0.008 4.328 4.320 0.001 0.000 0.206 14 K C 2.038 178.731 176.600 0.156 0.000 1.050 14 K CA 0.969 57.308 56.287 0.086 0.000 0.935 14 K CB -0.323 32.188 32.500 0.017 0.000 0.715 14 K HN 0.169 nan 8.250 nan 0.000 0.439 15 V N 1.553 121.536 119.914 0.115 0.000 2.295 15 V HA -0.260 3.860 4.120 0.001 0.000 0.246 15 V C 2.397 178.568 176.094 0.128 0.000 1.049 15 V CA 2.069 64.436 62.300 0.112 0.000 1.024 15 V CB -0.700 31.177 31.823 0.089 0.000 0.648 15 V HN 0.342 nan 8.190 nan 0.000 0.447 16 A N -0.434 122.472 122.820 0.143 0.000 1.908 16 A HA -0.277 4.043 4.320 0.001 0.000 0.218 16 A C 2.129 179.801 177.584 0.147 0.000 1.181 16 A CA 2.192 54.309 52.037 0.134 0.000 0.627 16 A CB -0.808 18.277 19.000 0.141 0.000 0.818 16 A HN 0.529 nan 8.150 nan 0.000 0.445 17 F N 0.640 120.637 119.950 0.078 0.000 2.091 17 F HA -0.233 4.294 4.527 0.001 0.000 0.299 17 F C 2.474 178.322 175.800 0.081 0.000 1.103 17 F CA 2.194 60.246 58.000 0.087 0.000 1.228 17 F CB -0.207 38.829 39.000 0.060 0.000 0.984 17 F HN 0.125 nan 8.300 nan 0.000 0.477 18 R N -0.393 120.205 120.500 0.164 0.000 2.096 18 R HA -0.179 4.162 4.340 0.001 0.000 0.235 18 R C 2.285 178.574 176.300 -0.018 0.000 1.127 18 R CA 1.960 58.104 56.100 0.074 0.000 0.968 18 R CB -0.434 29.953 30.300 0.144 0.000 0.861 18 R HN 0.393 nan 8.270 nan 0.000 0.440 19 M N 0.076 119.679 119.600 0.006 0.000 2.132 19 M HA -0.133 4.347 4.480 0.001 0.000 0.263 19 M C 2.267 178.559 176.300 -0.012 0.000 1.065 19 M CA 1.144 56.449 55.300 0.009 0.000 1.122 19 M CB -0.340 32.276 32.600 0.026 0.000 1.365 19 M HN 0.128 nan 8.290 nan 0.000 0.411 20 L N 1.028 122.221 121.223 -0.050 0.000 1.989 20 L HA -0.214 4.127 4.340 0.001 0.000 0.211 20 L C 2.271 179.092 176.870 -0.081 0.000 1.071 20 L CA 2.134 56.947 54.840 -0.046 0.000 0.749 20 L CB -0.766 41.268 42.059 -0.043 0.000 0.890 20 L HN 0.336 nan 8.230 nan 0.000 0.431 21 E N -0.977 119.073 120.200 -0.250 0.000 2.118 21 E HA -0.252 4.099 4.350 0.001 0.000 0.195 21 E C 1.909 178.505 176.600 -0.006 0.000 0.992 21 E CA 1.414 57.708 56.400 -0.177 0.000 0.804 21 E CB -0.016 29.515 29.700 -0.283 0.000 0.741 21 E HN 0.567 nan 8.360 nan 0.000 0.458 22 E N 0.462 120.687 120.200 0.042 0.000 2.072 22 E HA -0.162 4.189 4.350 0.001 0.000 0.190 22 E C 2.024 178.766 176.600 0.237 0.000 0.982 22 E CA 0.712 57.215 56.400 0.172 0.000 0.803 22 E CB -0.131 29.665 29.700 0.160 0.000 0.755 22 E HN 0.311 nan 8.360 nan 0.000 0.453 23 E N 0.877 121.157 120.200 0.134 0.000 2.085 23 E HA -0.148 4.202 4.350 0.001 0.000 0.194 23 E C 2.331 179.024 176.600 0.155 0.000 0.994 23 E CA 0.651 57.133 56.400 0.138 0.000 0.801 23 E CB -0.401 29.349 29.700 0.083 0.000 0.743 23 E HN 0.346 nan 8.360 nan 0.000 0.453 24 I N 0.847 121.487 120.570 0.116 0.000 2.226 24 I HA -0.259 3.911 4.170 0.001 0.000 0.245 24 I C 2.707 178.860 176.117 0.061 0.000 1.100 24 I CA 1.704 63.062 61.300 0.097 0.000 1.374 24 I CB -0.488 37.568 38.000 0.093 0.000 1.057 24 I HN 0.156 nan 8.210 nan 0.000 0.413 25 T N -0.120 114.462 114.554 0.047 0.000 2.867 25 T HA -0.137 4.213 4.350 0.001 0.000 0.268 25 T C 1.436 176.035 174.700 -0.168 0.000 1.057 25 T CA 1.242 63.302 62.100 -0.065 0.000 1.136 25 T CB -0.378 68.429 68.868 -0.101 0.000 0.874 25 T HN 0.246 nan 8.240 nan 0.000 0.466 26 F N 0.974 120.930 119.950 0.010 0.000 2.797 26 F HA 0.424 4.951 4.527 0.001 0.000 0.302 26 F C 1.924 177.734 175.800 0.017 0.000 1.130 26 F CA 0.324 58.332 58.000 0.012 0.000 1.387 26 F CB 0.310 39.318 39.000 0.012 0.000 1.107 26 F HN 0.448 nan 8.300 nan 0.000 0.577 27 G N -0.268 108.611 108.800 0.132 0.000 2.183 27 G HA2 -0.046 3.914 3.960 0.001 0.000 0.168 27 G HA3 -0.046 3.914 3.960 0.001 0.000 0.168 27 G C 0.222 175.179 174.900 0.095 0.000 1.008 27 G CA -0.428 44.727 45.100 0.093 0.000 0.677 27 G HN 0.487 nan 8.290 nan 0.000 0.498 28 A N 0.232 123.117 122.820 0.108 0.000 2.511 28 A HA 0.636 4.956 4.320 0.001 0.000 0.242 28 A C 1.224 178.871 177.584 0.105 0.000 1.069 28 A CA 1.057 53.155 52.037 0.102 0.000 0.763 28 A CB 0.401 19.464 19.000 0.105 0.000 1.001 28 A HN 0.235 nan 8.150 nan 0.000 0.498 29 K N 0.643 121.105 120.400 0.104 0.000 2.511 29 K HA 0.107 4.427 4.320 0.001 0.000 0.206 29 K C -0.348 176.324 176.600 0.121 0.000 1.333 29 K CA 0.698 57.053 56.287 0.114 0.000 0.957 29 K CB 0.886 33.449 32.500 0.105 0.000 1.172 29 K HN 0.670 nan 8.250 nan 0.000 0.547 30 T N 2.552 117.166 114.554 0.101 0.000 2.809 30 T HA 0.505 4.855 4.350 0.001 0.000 0.284 30 T C -0.376 174.351 174.700 0.044 0.000 0.992 30 T CA -0.479 61.663 62.100 0.070 0.000 0.957 30 T CB 1.595 70.514 68.868 0.084 0.000 0.942 30 T HN -0.064 nan 8.240 nan 0.000 0.439 31 L N 2.478 123.703 121.223 0.004 0.000 2.329 31 L HA 0.702 5.042 4.340 0.001 0.000 0.279 31 L C 0.857 177.692 176.870 -0.059 0.000 1.014 31 L CA -1.042 53.791 54.840 -0.012 0.000 0.814 31 L CB 1.622 43.676 42.059 -0.009 0.000 1.257 31 L HN 0.739 nan 8.230 nan 0.000 0.424 32 G N 3.489 112.274 108.800 -0.025 0.000 2.356 32 G HA2 0.635 4.596 3.960 0.001 0.000 0.298 32 G HA3 0.635 4.596 3.960 0.001 0.000 0.298 32 G C -0.653 174.244 174.900 -0.004 0.000 1.145 32 G CA -0.400 44.685 45.100 -0.024 0.000 0.850 32 G HN 0.372 nan 8.290 nan 0.000 0.487 33 L N 0.876 122.100 121.223 0.001 0.000 2.313 33 L HA 0.802 5.143 4.340 0.001 0.000 0.268 33 L C 0.510 177.408 176.870 0.046 0.000 1.010 33 L CA -1.120 53.758 54.840 0.064 0.000 0.814 33 L CB 2.154 44.250 42.059 0.061 0.000 1.304 33 L HN 0.603 nan 8.230 nan 0.000 0.441 34 A N 0.112 123.008 122.820 0.128 0.000 2.337 34 A HA 0.823 5.143 4.320 0.001 0.000 0.331 34 A C -0.255 177.368 177.584 0.065 0.000 1.137 34 A CA -0.365 51.683 52.037 0.017 0.000 0.807 34 A CB 1.491 20.479 19.000 -0.020 0.000 1.250 34 A HN 0.727 nan 8.150 nan 0.000 0.468 35 T N -1.551 112.894 114.554 -0.181 0.000 2.844 35 T HA 0.877 5.227 4.350 0.001 0.000 0.274 35 T C 0.620 175.185 174.700 -0.225 0.000 0.991 35 T CA -0.018 61.891 62.100 -0.318 0.000 0.983 35 T CB 1.005 69.305 68.868 -0.948 0.000 1.310 35 T HN 2.646 nan 8.240 nan 0.000 0.596 36 G N -0.097 108.518 108.800 -0.308 0.000 2.660 36 G HA2 -0.136 3.824 3.960 0.001 0.000 0.247 36 G HA3 -0.136 3.824 3.960 0.001 0.000 0.247 36 G C 0.706 175.685 174.900 0.132 0.000 1.328 36 G CA 0.332 45.399 45.100 -0.055 0.000 0.884 36 G HN 1.274 nan 8.290 nan 0.000 0.531 37 S N -1.322 114.453 115.700 0.126 0.000 2.387 37 S HA -0.065 4.406 4.470 0.001 0.000 0.226 37 S C 2.599 177.270 174.600 0.119 0.000 1.026 37 S CA 2.471 60.758 58.200 0.145 0.000 0.972 37 S CB -0.578 62.699 63.200 0.128 0.000 0.814 37 S HN 1.058 nan 8.310 nan 0.000 0.477 38 T N 2.761 117.372 114.554 0.095 0.000 2.665 38 T HA -0.068 4.282 4.350 0.001 0.000 0.268 38 T C -1.074 173.692 174.700 0.109 0.000 1.035 38 T CA 1.660 63.839 62.100 0.132 0.000 1.151 38 T CB -1.142 67.733 68.868 0.012 0.000 0.862 38 T HN 0.532 nan 8.240 nan 0.000 0.438 39 P HA 0.318 nan 4.420 nan 0.000 0.258 39 P C 1.169 178.220 177.300 -0.414 0.000 1.416 39 P CA 0.085 62.998 63.100 -0.311 0.000 0.927 39 P CB -0.292 31.010 31.700 -0.664 0.000 1.444 40 L N -0.009 121.140 121.223 -0.123 0.000 2.083 40 L HA -0.129 4.212 4.340 0.001 0.000 0.209 40 L C 2.338 179.194 176.870 -0.023 0.000 1.083 40 L CA 1.633 56.456 54.840 -0.029 0.000 0.752 40 L CB -0.621 41.473 42.059 0.058 0.000 0.899 40 L HN 0.082 nan 8.230 nan 0.000 0.433 41 E N -0.118 120.056 120.200 -0.044 0.000 2.158 41 E HA -0.200 4.150 4.350 0.001 0.000 0.191 41 E C 2.085 178.677 176.600 -0.013 0.000 0.982 41 E CA 0.631 57.008 56.400 -0.039 0.000 0.823 41 E CB -0.054 29.596 29.700 -0.083 0.000 0.766 41 E HN 0.268 nan 8.360 nan 0.000 0.468 42 L N 0.736 121.946 121.223 -0.022 0.000 2.042 42 L HA -0.212 4.129 4.340 0.001 0.000 0.210 42 L C 2.043 179.039 176.870 0.210 0.000 1.076 42 L CA 1.749 56.631 54.840 0.071 0.000 0.749 42 L CB -0.607 41.477 42.059 0.041 0.000 0.893 42 L HN 0.030 nan 8.230 nan 0.000 0.432 43 Y N 0.610 120.973 120.300 0.105 0.000 2.181 43 Y HA -0.239 4.311 4.550 0.001 0.000 0.288 43 Y C 2.701 178.628 175.900 0.045 0.000 1.146 43 Y CA 1.454 59.605 58.100 0.085 0.000 1.164 43 Y CB -1.194 37.278 38.460 0.020 0.000 0.982 43 Y HN 0.381 nan 8.280 nan 0.000 0.515 44 K N 0.761 121.251 120.400 0.149 0.000 2.026 44 K HA -0.251 4.070 4.320 0.001 0.000 0.208 44 K C 2.082 178.690 176.600 0.013 0.000 1.048 44 K CA 1.870 58.187 56.287 0.050 0.000 0.929 44 K CB -0.266 32.236 32.500 0.004 0.000 0.713 44 K HN 0.354 nan 8.250 nan 0.000 0.439 45 E N 0.527 120.718 120.200 -0.016 0.000 2.058 45 E HA -0.207 4.143 4.350 0.001 0.000 0.194 45 E C 2.021 178.546 176.600 -0.125 0.000 0.997 45 E CA 1.716 58.016 56.400 -0.167 0.000 0.801 45 E CB -0.111 29.424 29.700 -0.275 0.000 0.746 45 E HN 0.418 nan 8.360 nan 0.000 0.450 46 I N 0.381 121.065 120.570 0.191 0.000 2.208 46 I HA -0.301 3.870 4.170 0.001 0.000 0.245 46 I C 2.641 178.859 176.117 0.169 0.000 1.097 46 I CA 1.116 62.635 61.300 0.365 0.000 1.363 46 I CB -0.299 38.013 38.000 0.521 0.000 1.051 46 I HN 0.077 nan 8.210 nan 0.000 0.413 47 R N 0.785 121.355 120.500 0.117 0.000 2.105 47 R HA -0.174 4.166 4.340 0.001 0.000 0.239 47 R C 1.755 178.056 176.300 0.002 0.000 1.135 47 R CA 1.446 57.577 56.100 0.051 0.000 0.967 47 R CB -0.258 30.061 30.300 0.032 0.000 0.861 47 R HN 0.509 nan 8.270 nan 0.000 0.442 48 E N 0.361 120.542 120.200 -0.031 0.000 2.489 48 E HA -0.008 4.342 4.350 0.001 0.000 0.193 48 E C 0.569 177.118 176.600 -0.085 0.000 1.057 48 E CA 0.014 56.376 56.400 -0.064 0.000 0.866 48 E CB 0.472 30.117 29.700 -0.092 0.000 0.916 48 E HN 0.201 nan 8.360 nan 0.000 0.500 49 S N 0.163 115.822 115.700 -0.068 0.000 2.713 49 S HA 0.073 4.544 4.470 0.001 0.000 0.277 49 S C 0.922 175.538 174.600 0.025 0.000 1.168 49 S CA -0.633 57.527 58.200 -0.067 0.000 0.994 49 S CB 0.518 63.755 63.200 0.061 0.000 1.054 49 S HN 0.429 nan 8.310 nan 0.000 0.555 50 H N -0.553 118.526 119.070 0.014 0.000 2.526 50 H HA 0.422 4.978 4.556 0.001 0.000 0.274 50 H C 0.092 175.368 175.328 -0.088 0.000 0.999 50 H CA -0.734 55.294 56.048 -0.033 0.000 1.157 50 H CB -0.292 29.461 29.762 -0.015 0.000 1.407 50 H HN 0.287 nan 8.280 nan 0.000 0.568 51 L N 2.035 123.382 121.223 0.207 0.000 2.483 51 L HA -0.004 4.337 4.340 0.001 0.000 0.276 51 L C -0.159 176.457 176.870 -0.423 0.000 1.213 51 L CA 0.349 55.101 54.840 -0.147 0.000 0.843 51 L CB 0.409 42.265 42.059 -0.338 0.000 1.107 51 L HN 0.358 nan 8.230 nan 0.000 0.487 52 D N 1.113 121.215 120.400 -0.497 0.000 2.542 52 D HA 0.265 4.905 4.640 0.001 0.000 0.252 52 D C -0.375 175.679 176.300 -0.410 0.000 1.222 52 D CA -0.419 53.327 54.000 -0.423 0.000 0.895 52 D CB 0.824 41.490 40.800 -0.223 0.000 1.207 52 D HN 0.174 nan 8.370 nan 0.000 0.558 53 F N 1.826 121.586 119.950 -0.316 0.000 2.645 53 F HA 0.120 4.648 4.527 0.001 0.000 0.300 53 F C 2.350 177.929 175.800 -0.368 0.000 1.115 53 F CA -0.096 57.585 58.000 -0.531 0.000 1.355 53 F CB -0.195 37.993 39.000 -1.354 0.000 1.026 53 F HN 0.399 nan 8.300 nan 0.000 0.536 54 S N -1.227 114.423 115.700 -0.082 0.000 2.481 54 S HA -0.170 4.301 4.470 0.001 0.000 0.231 54 S C 1.486 176.078 174.600 -0.014 0.000 0.996 54 S CA 1.361 59.532 58.200 -0.048 0.000 0.942 54 S CB -0.243 62.925 63.200 -0.053 0.000 0.768 54 S HN 0.281 nan 8.310 nan 0.000 0.520 55 D N 0.304 120.704 120.400 0.001 0.000 2.340 55 D HA 0.332 4.972 4.640 0.001 0.000 0.217 55 D C 0.198 176.533 176.300 0.059 0.000 1.081 55 D CA 0.050 54.064 54.000 0.024 0.000 0.842 55 D CB 0.099 40.910 40.800 0.019 0.000 0.934 55 D HN 0.455 nan 8.370 nan 0.000 0.511 56 M N -0.259 119.393 119.600 0.088 0.000 2.654 56 M HA 0.433 4.914 4.480 0.001 0.000 0.310 56 M C -0.619 175.820 176.300 0.233 0.000 1.211 56 M CA -1.060 54.341 55.300 0.168 0.000 0.947 56 M CB 2.611 35.343 32.600 0.219 0.000 1.647 56 M HN -0.388 nan 8.290 nan 0.000 0.481 57 V N 0.786 120.795 119.914 0.159 0.000 2.680 57 V HA 0.583 4.704 4.120 0.001 0.000 0.309 57 V C -0.369 175.609 176.094 -0.193 0.000 1.052 57 V CA -0.617 61.651 62.300 -0.054 0.000 0.908 57 V CB 2.006 33.673 31.823 -0.260 0.000 1.001 57 V HN 0.991 nan 8.190 nan 0.000 0.431 58 S N 4.763 120.108 115.700 -0.593 0.000 2.568 58 S HA 0.867 5.337 4.470 0.001 0.000 0.302 58 S C -0.984 173.430 174.600 -0.311 0.000 1.082 58 S CA -0.684 57.075 58.200 -0.737 0.000 1.009 58 S CB 1.758 64.015 63.200 -1.572 0.000 1.069 58 S HN 0.492 nan 8.310 nan 0.000 0.500 59 I N 2.093 122.565 120.570 -0.164 0.000 2.499 59 I HA 0.388 4.558 4.170 0.001 0.000 0.288 59 I C -0.750 175.391 176.117 0.039 0.000 1.048 59 I CA -0.656 60.638 61.300 -0.009 0.000 1.062 59 I CB 2.082 40.049 38.000 -0.055 0.000 1.238 59 I HN 0.634 nan 8.210 nan 0.000 0.426 60 N N 4.143 122.926 118.700 0.138 0.000 2.492 60 N HA 0.459 5.200 4.740 0.001 0.000 0.289 60 N C 0.842 176.416 175.510 0.107 0.000 1.133 60 N CA -0.675 52.423 53.050 0.082 0.000 0.961 60 N CB 1.670 40.193 38.487 0.060 0.000 1.186 60 N HN 0.514 nan 8.380 nan 0.000 0.493 61 L N -0.261 120.939 121.223 -0.038 0.000 2.156 61 L HA 0.082 4.422 4.340 0.001 0.000 0.208 61 L C -0.204 176.600 176.870 -0.110 0.000 1.095 61 L CA 1.097 55.907 54.840 -0.049 0.000 0.770 61 L CB -0.126 41.850 42.059 -0.138 0.000 0.914 61 L HN 0.492 nan 8.230 nan 0.000 0.439 62 D N -0.953 119.335 120.400 -0.186 0.000 2.857 62 D HA 0.446 5.086 4.640 0.001 0.000 0.227 62 D C -1.013 175.284 176.300 -0.005 0.000 1.192 62 D CA -0.300 53.615 54.000 -0.141 0.000 0.857 62 D CB 2.848 43.497 40.800 -0.252 0.000 1.645 62 D HN -0.183 nan 8.370 nan 0.000 0.482 63 E N 0.518 120.725 120.200 0.012 0.000 2.340 63 E HA 0.332 4.682 4.350 0.001 0.000 0.273 63 E C -1.542 175.042 176.600 -0.026 0.000 0.891 63 E CA -0.619 55.823 56.400 0.070 0.000 0.757 63 E CB 1.024 30.770 29.700 0.077 0.000 1.231 63 E HN 0.187 nan 8.360 nan 0.000 0.439 64 Y N 1.527 121.913 120.300 0.143 0.000 2.526 64 Y HA 0.182 4.732 4.550 0.001 0.000 0.330 64 Y C 0.469 176.380 175.900 0.019 0.000 1.156 64 Y CA -0.272 57.856 58.100 0.047 0.000 1.419 64 Y CB 0.478 38.936 38.460 -0.003 0.000 1.250 64 Y HN 0.190 nan 8.280 nan 0.000 0.540 65 V N 3.462 123.460 119.914 0.141 0.000 2.585 65 V HA 0.292 4.412 4.120 0.001 0.000 0.296 65 V C 1.070 177.198 176.094 0.056 0.000 1.035 65 V CA 1.244 63.582 62.300 0.063 0.000 1.084 65 V CB 0.413 32.247 31.823 0.018 0.000 0.953 65 V HN 1.120 nan 8.190 nan 0.000 0.483 66 G N 4.101 112.926 108.800 0.042 0.000 2.213 66 G HA2 -0.190 3.771 3.960 0.001 0.000 0.236 66 G HA3 -0.190 3.771 3.960 0.001 0.000 0.236 66 G C -0.013 174.915 174.900 0.046 0.000 0.991 66 G CA -0.066 45.048 45.100 0.023 0.000 0.629 66 G HN 0.544 nan 8.290 nan 0.000 0.517 67 L N 2.346 123.623 121.223 0.090 0.000 2.307 67 L HA 0.602 4.942 4.340 0.001 0.000 0.282 67 L C 1.223 178.154 176.870 0.102 0.000 1.051 67 L CA -0.258 54.649 54.840 0.111 0.000 0.804 67 L CB 1.655 43.813 42.059 0.165 0.000 1.197 67 L HN 0.405 nan 8.230 nan 0.000 0.431 68 S N 1.527 117.278 115.700 0.085 0.000 2.614 68 S HA 0.337 4.807 4.470 0.001 0.000 0.265 68 S C 1.116 175.782 174.600 0.109 0.000 1.303 68 S CA -0.125 58.124 58.200 0.082 0.000 1.000 68 S CB 1.619 64.856 63.200 0.061 0.000 0.935 68 S HN 0.699 nan 8.310 nan 0.000 0.551 69 A N 0.635 123.526 122.820 0.118 0.000 2.019 69 A HA -0.079 4.241 4.320 0.001 0.000 0.219 69 A C 1.564 179.253 177.584 0.176 0.000 1.164 69 A CA 1.527 53.658 52.037 0.157 0.000 0.644 69 A CB -0.805 18.284 19.000 0.147 0.000 0.805 69 A HN 0.868 nan 8.150 nan 0.000 0.449 70 D N 0.212 120.686 120.400 0.122 0.000 2.323 70 D HA -0.028 4.613 4.640 0.001 0.000 0.209 70 D C 0.205 176.504 176.300 -0.002 0.000 0.973 70 D CA 0.145 54.208 54.000 0.105 0.000 0.874 70 D CB -0.296 40.542 40.800 0.064 0.000 0.930 70 D HN 0.416 nan 8.370 nan 0.000 0.521 71 D N 1.686 122.084 120.400 -0.004 0.000 2.472 71 D HA -0.056 4.584 4.640 0.001 0.000 0.248 71 D C 1.055 177.191 176.300 -0.274 0.000 1.174 71 D CA 0.133 54.077 54.000 -0.094 0.000 0.883 71 D CB 0.886 41.687 40.800 0.002 0.000 1.149 71 D HN -0.011 nan 8.370 nan 0.000 0.488 72 K N 2.425 122.495 120.400 -0.550 0.000 2.362 72 K HA -0.178 4.143 4.320 0.001 0.000 0.202 72 K C 1.313 177.675 176.600 -0.396 0.000 1.045 72 K CA 0.838 56.572 56.287 -0.923 0.000 0.936 72 K CB 0.228 32.286 32.500 -0.737 0.000 0.747 72 K HN 0.458 nan 8.250 nan 0.000 0.467 73 Q N 0.384 120.025 119.800 -0.264 0.000 2.319 73 Q HA 0.028 4.369 4.340 0.001 0.000 0.202 73 Q C 0.492 176.479 176.000 -0.022 0.000 0.896 73 Q CA 0.157 55.834 55.803 -0.210 0.000 0.942 73 Q CB 0.700 29.224 28.738 -0.357 0.000 1.083 73 Q HN 0.247 nan 8.270 nan 0.000 0.510 74 S N -0.801 114.960 115.700 0.102 0.000 2.601 74 S HA 0.195 4.665 4.470 0.001 0.000 0.271 74 S C 0.717 175.497 174.600 0.299 0.000 1.305 74 S CA -0.538 57.800 58.200 0.229 0.000 1.022 74 S CB 0.520 63.859 63.200 0.231 0.000 0.940 74 S HN 0.073 nan 8.310 nan 0.000 0.525 75 Y N 1.464 121.943 120.300 0.299 0.000 2.333 75 Y HA -0.017 4.534 4.550 0.001 0.000 0.290 75 Y C 2.700 178.737 175.900 0.229 0.000 1.144 75 Y CA 0.783 59.003 58.100 0.201 0.000 1.228 75 Y CB -1.283 37.195 38.460 0.029 0.000 0.985 75 Y HN 0.894 nan 8.280 nan 0.000 0.542 76 A N -0.860 122.182 122.820 0.370 0.000 1.940 76 A HA -0.267 4.053 4.320 0.001 0.000 0.219 76 A C 2.108 179.858 177.584 0.276 0.000 1.176 76 A CA 1.808 54.027 52.037 0.304 0.000 0.631 76 A CB -1.198 17.959 19.000 0.262 0.000 0.814 76 A HN 0.569 nan 8.150 nan 0.000 0.446 77 Y N -1.279 119.129 120.300 0.179 0.000 2.243 77 Y HA -0.068 4.482 4.550 0.001 0.000 0.293 77 Y C 1.960 177.913 175.900 0.088 0.000 1.124 77 Y CA 1.472 59.638 58.100 0.111 0.000 1.159 77 Y CB -0.476 38.034 38.460 0.084 0.000 1.008 77 Y HN 0.324 nan 8.280 nan 0.000 0.527 78 F N 0.404 120.428 119.950 0.124 0.000 2.063 78 F HA -0.378 4.149 4.527 0.001 0.000 0.298 78 F C 2.030 177.731 175.800 -0.164 0.000 1.109 78 F CA 2.206 60.223 58.000 0.027 0.000 1.212 78 F CB -0.308 38.817 39.000 0.209 0.000 0.973 78 F HN 0.044 nan 8.300 nan 0.000 0.480 79 M N 0.429 120.004 119.600 -0.043 0.000 2.229 79 M HA -0.173 4.307 4.480 0.001 0.000 0.264 79 M C 2.208 177.972 176.300 -0.894 0.000 1.063 79 M CA 1.538 56.486 55.300 -0.586 0.000 1.114 79 M CB -1.309 30.899 32.600 -0.654 0.000 1.387 79 M HN 0.268 nan 8.290 nan 0.000 0.420 80 K N 0.082 120.197 120.400 -0.475 0.000 2.026 80 K HA -0.186 4.134 4.320 0.001 0.000 0.208 80 K C 1.952 178.336 176.600 -0.360 0.000 1.048 80 K CA 1.186 57.302 56.287 -0.285 0.000 0.929 80 K CB 0.119 32.532 32.500 -0.145 0.000 0.713 80 K HN 0.231 nan 8.250 nan 0.000 0.439 81 Q N 0.490 119.984 119.800 -0.509 0.000 2.124 81 Q HA -0.089 4.251 4.340 0.001 0.000 0.202 81 Q C 1.585 177.358 176.000 -0.378 0.000 0.977 81 Q CA 1.265 56.792 55.803 -0.460 0.000 0.850 81 Q CB -0.219 28.199 28.738 -0.533 0.000 0.901 81 Q HN 0.452 nan 8.270 nan 0.000 0.429 82 N N -0.852 117.551 118.700 -0.496 0.000 2.356 82 N HA 0.045 4.786 4.740 0.001 0.000 0.178 82 N C 1.181 176.486 175.510 -0.342 0.000 1.075 82 N CA 0.267 53.070 53.050 -0.411 0.000 0.889 82 N CB 0.842 38.996 38.487 -0.555 0.000 0.999 82 N HN 0.117 nan 8.380 nan 0.000 0.464 83 L N -1.621 119.342 121.223 -0.433 0.000 2.186 83 L HA 0.251 4.592 4.340 0.001 0.000 0.182 83 L C 0.791 177.682 176.870 0.035 0.000 1.190 83 L CA 0.356 55.035 54.840 -0.269 0.000 1.051 83 L CB -0.517 41.233 42.059 -0.516 0.000 2.162 83 L HN -0.262 nan 8.230 nan 0.000 0.494 84 F N 1.092 121.025 119.950 -0.028 0.000 2.216 84 F HA 0.045 4.573 4.527 0.001 0.000 0.300 84 F C 2.605 178.415 175.800 0.017 0.000 1.085 84 F CA 1.002 59.030 58.000 0.047 0.000 1.326 84 F CB -1.783 37.237 39.000 0.034 0.000 1.027 84 F HN 0.223 nan 8.300 nan 0.000 0.497 85 A N 0.294 123.195 122.820 0.135 0.000 1.883 85 A HA -0.063 4.257 4.320 0.001 0.000 0.217 85 A C 2.497 180.111 177.584 0.051 0.000 1.186 85 A CA 2.213 54.285 52.037 0.058 0.000 0.624 85 A CB -1.236 17.753 19.000 -0.019 0.000 0.822 85 A HN 0.305 nan 8.150 nan 0.000 0.444 86 A N -1.853 120.993 122.820 0.043 0.000 1.930 86 A HA 0.089 4.410 4.320 0.001 0.000 0.215 86 A C 1.117 178.733 177.584 0.053 0.000 1.176 86 A CA 1.114 53.172 52.037 0.034 0.000 0.632 86 A CB 0.082 19.092 19.000 0.017 0.000 0.819 86 A HN 0.213 nan 8.150 nan 0.000 0.445 87 K N 0.422 120.897 120.400 0.124 0.000 2.920 87 K HA 0.293 4.614 4.320 0.001 0.000 0.175 87 K C -3.155 173.582 176.600 0.229 0.000 1.099 87 K CA -1.982 54.381 56.287 0.127 0.000 0.939 87 K CB 1.281 33.876 32.500 0.157 0.000 1.148 87 K HN 0.244 nan 8.250 nan 0.000 0.613 88 P HA 0.130 nan 4.420 nan 0.000 0.269 88 P C -0.192 177.119 177.300 0.018 0.000 1.215 88 P CA -0.066 63.110 63.100 0.126 0.000 0.780 88 P CB 0.502 32.234 31.700 0.054 0.000 0.898 89 F N 0.558 120.429 119.950 -0.132 0.000 2.380 89 F HA 0.315 4.843 4.527 0.001 0.000 0.319 89 F C 2.303 178.016 175.800 -0.144 0.000 1.113 89 F CA -0.457 57.466 58.000 -0.129 0.000 1.056 89 F CB 0.644 39.454 39.000 -0.317 0.000 1.289 89 F HN 0.280 nan 8.300 nan 0.000 0.515 90 K N 0.505 120.943 120.400 0.063 0.000 2.044 90 K HA -0.181 4.139 4.320 0.001 0.000 0.210 90 K C -0.106 176.439 176.600 -0.091 0.000 1.049 90 K CA 1.766 58.045 56.287 -0.013 0.000 0.927 90 K CB 0.100 32.598 32.500 -0.004 0.000 0.713 90 K HN 0.433 nan 8.250 nan 0.000 0.443 91 K N -0.471 119.834 120.400 -0.159 0.000 2.571 91 K HA 0.253 4.573 4.320 0.001 0.000 0.252 91 K C -1.984 174.303 176.600 -0.522 0.000 0.956 91 K CA -0.294 55.764 56.287 -0.382 0.000 0.822 91 K CB 2.292 34.512 32.500 -0.467 0.000 1.286 91 K HN -0.044 nan 8.250 nan 0.000 0.439 92 S N 3.132 118.454 115.700 -0.631 0.000 2.530 92 S HA 0.446 4.917 4.470 0.001 0.000 0.322 92 S C -1.341 172.963 174.600 -0.494 0.000 1.085 92 S CA -0.500 57.285 58.200 -0.693 0.000 1.096 92 S CB 0.174 62.717 63.200 -1.094 0.000 0.988 92 S HN 0.403 nan 8.310 nan 0.000 0.466 93 Y N 2.792 122.992 120.300 -0.168 0.000 2.323 93 Y HA 0.613 5.163 4.550 0.001 0.000 0.331 93 Y C -0.079 175.937 175.900 0.194 0.000 1.092 93 Y CA -0.702 57.419 58.100 0.035 0.000 1.150 93 Y CB 0.674 39.119 38.460 -0.026 0.000 1.200 93 Y HN 0.423 nan 8.280 nan 0.000 0.472 94 L N 4.520 126.005 121.223 0.437 0.000 2.350 94 L HA 0.617 4.958 4.340 0.001 0.000 0.260 94 L C -2.527 174.505 176.870 0.271 0.000 1.015 94 L CA -2.260 52.787 54.840 0.345 0.000 0.821 94 L CB 1.531 43.726 42.059 0.227 0.000 1.370 94 L HN 0.399 nan 8.230 nan 0.000 0.416 95 P HA -0.011 nan 4.420 nan 0.000 0.266 95 P C -0.895 176.416 177.300 0.018 0.000 1.193 95 P CA -0.073 62.897 63.100 -0.216 0.000 0.770 95 P CB 0.285 31.752 31.700 -0.389 0.000 0.836 96 N N 1.719 120.445 118.700 0.042 0.000 2.415 96 N HA 0.099 4.839 4.740 0.001 0.000 0.250 96 N C 1.431 176.956 175.510 0.024 0.000 1.127 96 N CA 0.191 53.263 53.050 0.036 0.000 0.945 96 N CB -0.192 38.293 38.487 -0.004 0.000 1.196 96 N HN 0.443 nan 8.380 nan 0.000 0.499 97 G N 2.825 111.653 108.800 0.047 0.000 2.534 97 G HA2 -0.087 3.874 3.960 0.001 0.000 0.217 97 G HA3 -0.087 3.874 3.960 0.001 0.000 0.217 97 G C 1.082 176.006 174.900 0.040 0.000 1.128 97 G CA 0.237 45.368 45.100 0.052 0.000 0.784 97 G HN 0.621 nan 8.290 nan 0.000 0.542 98 L N 1.021 122.265 121.223 0.034 0.000 2.612 98 L HA 0.305 4.646 4.340 0.001 0.000 0.230 98 L C 1.588 178.463 176.870 0.008 0.000 1.140 98 L CA -0.558 54.295 54.840 0.022 0.000 0.896 98 L CB -0.222 41.852 42.059 0.026 0.000 1.065 98 L HN 0.181 nan 8.230 nan 0.000 0.447 99 A N 0.332 123.154 122.820 0.003 0.000 2.566 99 A HA 0.259 4.579 4.320 0.001 0.000 0.245 99 A C 1.535 179.118 177.584 -0.001 0.000 1.056 99 A CA 0.726 52.759 52.037 -0.007 0.000 0.757 99 A CB 0.464 19.461 19.000 -0.005 0.000 0.979 99 A HN 0.414 nan 8.150 nan 0.000 0.508 100 A N 2.002 124.821 122.820 -0.003 0.000 1.902 100 A HA -0.042 4.279 4.320 0.001 0.000 0.217 100 A C 1.082 178.669 177.584 0.005 0.000 1.181 100 A CA 1.786 53.823 52.037 0.001 0.000 0.623 100 A CB -0.075 18.926 19.000 0.001 0.000 0.818 100 A HN 0.796 nan 8.150 nan 0.000 0.443 101 D N -0.479 119.925 120.400 0.008 0.000 2.461 101 D HA 0.431 5.071 4.640 0.001 0.000 0.240 101 D C 0.870 177.183 176.300 0.022 0.000 1.094 101 D CA -0.360 53.649 54.000 0.015 0.000 0.868 101 D CB 0.779 41.590 40.800 0.018 0.000 1.062 101 D HN 0.181 nan 8.370 nan 0.000 0.530 102 L N 2.683 123.918 121.223 0.020 0.000 2.079 102 L HA -0.175 4.165 4.340 0.001 0.000 0.210 102 L C 2.483 179.378 176.870 0.041 0.000 1.081 102 L CA 1.519 56.374 54.840 0.025 0.000 0.752 102 L CB -0.285 41.784 42.059 0.016 0.000 0.896 102 L HN 0.418 nan 8.230 nan 0.000 0.433 103 A N -0.333 122.512 122.820 0.042 0.000 1.969 103 A HA -0.178 4.142 4.320 0.001 0.000 0.218 103 A C 2.336 179.962 177.584 0.069 0.000 1.169 103 A CA 1.369 53.439 52.037 0.054 0.000 0.635 103 A CB -0.282 18.744 19.000 0.044 0.000 0.810 103 A HN 0.308 nan 8.150 nan 0.000 0.445 104 K N -0.795 119.644 120.400 0.065 0.000 2.155 104 K HA -0.135 4.186 4.320 0.001 0.000 0.203 104 K C 2.006 178.683 176.600 0.129 0.000 1.052 104 K CA 1.385 57.722 56.287 0.083 0.000 0.948 104 K CB 0.020 32.555 32.500 0.058 0.000 0.728 104 K HN 0.491 nan 8.250 nan 0.000 0.448 105 E N 0.413 120.680 120.200 0.112 0.000 2.112 105 E HA -0.083 4.268 4.350 0.001 0.000 0.190 105 E C 1.768 178.514 176.600 0.242 0.000 0.979 105 E CA 1.330 57.824 56.400 0.157 0.000 0.814 105 E CB -0.115 29.627 29.700 0.070 0.000 0.762 105 E HN -0.014 nan 8.360 nan 0.000 0.460 106 T N 0.081 114.731 114.554 0.160 0.000 2.777 106 T HA -0.121 4.230 4.350 0.001 0.000 0.266 106 T C 1.457 176.264 174.700 0.178 0.000 1.040 106 T CA 1.472 63.666 62.100 0.156 0.000 1.141 106 T CB -0.230 68.702 68.868 0.107 0.000 0.868 106 T HN 0.099 nan 8.240 nan 0.000 0.444 107 E N 0.222 120.516 120.200 0.156 0.000 2.072 107 E HA -0.079 4.272 4.350 0.001 0.000 0.191 107 E C 1.736 178.421 176.600 0.141 0.000 0.985 107 E CA 1.075 57.549 56.400 0.125 0.000 0.801 107 E CB -0.576 29.185 29.700 0.102 0.000 0.750 107 E HN 0.705 nan 8.360 nan 0.000 0.452 108 Y N -0.627 119.723 120.300 0.083 0.000 2.165 108 Y HA -0.306 4.244 4.550 0.001 0.000 0.286 108 Y C 2.105 178.057 175.900 0.086 0.000 1.155 108 Y CA 2.029 60.178 58.100 0.082 0.000 1.164 108 Y CB -0.521 37.999 38.460 0.101 0.000 0.978 108 Y HN 0.124 nan 8.280 nan 0.000 0.513 109 Y N 1.175 121.470 120.300 -0.009 0.000 2.242 109 Y HA -0.188 4.362 4.550 0.001 0.000 0.291 109 Y C 2.165 177.974 175.900 -0.152 0.000 1.137 109 Y CA 1.876 59.913 58.100 -0.104 0.000 1.181 109 Y CB -0.481 38.023 38.460 0.073 0.000 0.989 109 Y HN 0.223 nan 8.280 nan 0.000 0.527 110 D N -0.526 119.887 120.400 0.021 0.000 2.123 110 D HA -0.204 4.436 4.640 0.001 0.000 0.196 110 D C 2.090 178.299 176.300 -0.152 0.000 0.992 110 D CA 1.191 55.167 54.000 -0.041 0.000 0.833 110 D CB -0.321 40.490 40.800 0.018 0.000 0.954 110 D HN 0.279 nan 8.370 nan 0.000 0.455 111 Q N 0.344 120.029 119.800 -0.191 0.000 2.124 111 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 111 Q C 2.103 177.890 176.000 -0.354 0.000 0.977 111 Q CA 0.679 56.340 55.803 -0.237 0.000 0.850 111 Q CB -0.222 28.386 28.738 -0.216 0.000 0.901 111 Q HN 0.267 nan 8.270 nan 0.000 0.429 112 I N 0.664 120.905 120.570 -0.547 0.000 2.252 112 I HA -0.240 3.930 4.170 0.001 0.000 0.245 112 I C 2.404 178.264 176.117 -0.428 0.000 1.102 112 I CA 0.744 61.672 61.300 -0.620 0.000 1.385 112 I CB -1.169 36.205 38.000 -1.044 0.000 1.064 112 I HN 0.199 nan 8.210 nan 0.000 0.414 113 L N 0.629 121.612 121.223 -0.400 0.000 2.127 113 L HA -0.209 4.131 4.340 0.001 0.000 0.211 113 L C 2.668 179.439 176.870 -0.165 0.000 1.089 113 L CA 1.410 56.106 54.840 -0.239 0.000 0.757 113 L CB -0.586 41.364 42.059 -0.180 0.000 0.899 113 L HN 0.199 nan 8.230 nan 0.000 0.434 114 A N -1.040 121.671 122.820 -0.183 0.000 1.970 114 A HA -0.208 4.113 4.320 0.001 0.000 0.216 114 A C 2.246 179.710 177.584 -0.199 0.000 1.170 114 A CA 1.301 53.247 52.037 -0.152 0.000 0.645 114 A CB -0.317 18.602 19.000 -0.135 0.000 0.816 114 A HN 0.473 nan 8.150 nan 0.000 0.447 115 Q N -2.051 117.575 119.800 -0.290 0.000 2.212 115 Q HA -0.031 4.310 4.340 0.001 0.000 0.199 115 Q C -0.598 175.000 176.000 -0.671 0.000 0.950 115 Q CA 0.722 56.241 55.803 -0.474 0.000 0.863 115 Q CB 0.158 28.566 28.738 -0.549 0.000 0.944 115 Q HN 0.663 nan 8.270 nan 0.000 0.465 116 Y N 0.785 120.985 120.300 -0.168 0.000 2.748 116 Y HA 0.404 4.954 4.550 0.001 0.000 0.359 116 Y C -2.322 173.513 175.900 -0.108 0.000 1.030 116 Y CA -2.984 55.046 58.100 -0.117 0.000 1.169 116 Y CB 1.005 39.390 38.460 -0.124 0.000 1.127 116 Y HN 0.126 nan 8.280 nan 0.000 0.644 117 P HA 0.065 nan 4.420 nan 0.000 0.268 117 P C 0.059 177.380 177.300 0.035 0.000 1.205 117 P CA 0.154 63.256 63.100 0.004 0.000 0.771 117 P CB 1.005 32.698 31.700 -0.011 0.000 0.858 118 I N 3.175 123.758 120.570 0.022 0.000 2.471 118 I HA 0.003 4.173 4.170 0.001 0.000 0.286 118 I C 1.312 177.452 176.117 0.039 0.000 1.079 118 I CA 0.288 61.603 61.300 0.026 0.000 1.398 118 I CB 0.522 38.527 38.000 0.008 0.000 1.403 118 I HN 0.361 nan 8.210 nan 0.000 0.530 119 D N 4.817 125.245 120.400 0.047 0.000 2.120 119 D HA 0.013 4.653 4.640 0.001 0.000 0.202 119 D C 0.181 176.509 176.300 0.047 0.000 0.972 119 D CA 1.449 55.481 54.000 0.053 0.000 0.837 119 D CB 0.361 41.201 40.800 0.066 0.000 0.989 119 D HN 0.181 nan 8.370 nan 0.000 0.469 120 L N 0.801 122.048 121.223 0.040 0.000 2.439 120 L HA 0.317 4.658 4.340 0.001 0.000 0.270 120 L C -1.247 175.632 176.870 0.014 0.000 0.972 120 L CA -0.635 54.223 54.840 0.028 0.000 0.836 120 L CB 2.090 44.174 42.059 0.043 0.000 1.255 120 L HN -0.296 nan 8.230 nan 0.000 0.404 121 Q N 4.522 124.316 119.800 -0.011 0.000 2.307 121 Q HA 0.578 4.919 4.340 0.001 0.000 0.262 121 Q C -1.256 174.730 176.000 -0.024 0.000 0.961 121 Q CA -0.422 55.369 55.803 -0.021 0.000 0.882 121 Q CB 1.157 29.866 28.738 -0.049 0.000 1.264 121 Q HN 0.595 nan 8.270 nan 0.000 0.446 122 I N 4.948 125.519 120.570 0.002 0.000 2.395 122 I HA 0.305 4.476 4.170 0.001 0.000 0.289 122 I C -0.573 175.525 176.117 -0.030 0.000 1.023 122 I CA -0.563 60.738 61.300 0.002 0.000 1.350 122 I CB 0.476 38.514 38.000 0.062 0.000 1.409 122 I HN 0.574 nan 8.210 nan 0.000 0.507 123 L N 4.902 126.088 121.223 -0.062 0.000 2.388 123 L HA 0.755 5.096 4.340 0.001 0.000 0.264 123 L C 0.461 177.263 176.870 -0.112 0.000 0.998 123 L CA -0.319 54.469 54.840 -0.087 0.000 0.817 123 L CB 1.823 43.823 42.059 -0.097 0.000 1.338 123 L HN 0.700 nan 8.230 nan 0.000 0.414 124 G N 1.510 110.236 108.800 -0.124 0.000 2.552 124 G HA2 0.681 4.642 3.960 0.001 0.000 0.318 124 G HA3 0.681 4.642 3.960 0.001 0.000 0.318 124 G C -1.197 173.606 174.900 -0.162 0.000 1.240 124 G CA -0.390 44.619 45.100 -0.151 0.000 1.002 124 G HN 0.543 nan 8.290 nan 0.000 0.493 125 I N -0.253 120.203 120.570 -0.190 0.000 2.569 125 I HA 0.611 4.781 4.170 0.001 0.000 0.296 125 I C 0.777 176.705 176.117 -0.315 0.000 1.028 125 I CA -0.855 60.312 61.300 -0.221 0.000 1.082 125 I CB 1.798 39.691 38.000 -0.179 0.000 1.264 125 I HN 0.641 nan 8.210 nan 0.000 0.429 126 G N 5.019 113.457 108.800 -0.603 0.000 2.572 126 G HA2 0.232 4.193 3.960 0.001 0.000 0.261 126 G HA3 0.232 4.193 3.960 0.001 0.000 0.261 126 G C 0.551 175.252 174.900 -0.332 0.000 1.197 126 G CA -0.440 44.117 45.100 -0.905 0.000 0.870 126 G HN 0.767 nan 8.290 nan 0.000 0.548 127 R N 0.217 120.650 120.500 -0.112 0.000 2.096 127 R HA -0.110 4.231 4.340 0.001 0.000 0.235 127 R C 1.481 177.790 176.300 0.014 0.000 1.127 127 R CA 1.422 57.515 56.100 -0.012 0.000 0.968 127 R CB -0.094 30.236 30.300 0.050 0.000 0.861 127 R HN 0.676 nan 8.270 nan 0.000 0.440 128 N N 0.460 119.207 118.700 0.078 0.000 2.362 128 N HA 0.069 4.810 4.740 0.001 0.000 0.211 128 N C 0.336 175.886 175.510 0.067 0.000 1.170 128 N CA 0.696 53.802 53.050 0.094 0.000 0.828 128 N CB 0.707 39.284 38.487 0.149 0.000 1.034 128 N HN 0.179 nan 8.380 nan 0.000 0.475 129 A N -0.254 122.551 122.820 -0.025 0.000 2.979 129 A HA -0.264 4.056 4.320 0.001 0.000 0.260 129 A C 0.473 178.055 177.584 -0.004 0.000 1.282 129 A CA 0.957 52.971 52.037 -0.038 0.000 0.971 129 A CB -3.203 15.804 19.000 0.012 0.000 1.124 129 A HN 0.894 nan 8.150 nan 0.000 0.826 130 H N -0.652 118.447 119.070 0.048 0.000 2.852 130 H HA 0.498 5.055 4.556 0.001 0.000 0.362 130 H C -0.249 175.102 175.328 0.038 0.000 1.122 130 H CA 0.287 56.373 56.048 0.063 0.000 1.419 130 H CB 0.632 30.447 29.762 0.089 0.000 1.401 130 H HN 0.337 nan 8.280 nan 0.000 0.609 131 I N 2.671 123.347 120.570 0.176 0.000 2.439 131 I HA 0.228 4.399 4.170 0.001 0.000 0.285 131 I C 1.246 177.421 176.117 0.097 0.000 1.021 131 I CA 0.731 62.072 61.300 0.067 0.000 1.091 131 I CB 0.775 38.803 38.000 0.045 0.000 1.242 131 I HN 1.124 nan 8.210 nan 0.000 0.439 132 G N 6.953 115.762 108.800 0.015 0.000 2.583 132 G HA2 -0.336 3.624 3.960 0.001 0.000 0.292 132 G HA3 -0.336 3.624 3.960 0.001 0.000 0.292 132 G C 0.096 174.982 174.900 -0.024 0.000 1.203 132 G CA 0.207 45.245 45.100 -0.104 0.000 0.987 132 G HN 0.399 nan 8.290 nan 0.000 0.554 133 F N 3.256 123.219 119.950 0.023 0.000 2.660 133 F HA 0.351 4.878 4.527 0.001 0.000 0.297 133 F C 1.153 176.963 175.800 0.016 0.000 1.132 133 F CA -0.926 57.065 58.000 -0.014 0.000 1.372 133 F CB -0.079 38.882 39.000 -0.064 0.000 1.003 133 F HN 0.120 nan 8.300 nan 0.000 0.524 134 N N 1.726 120.577 118.700 0.251 0.000 2.439 134 N HA 0.095 4.835 4.740 0.001 0.000 0.249 134 N C 0.157 175.794 175.510 0.212 0.000 1.003 134 N CA -0.025 53.164 53.050 0.232 0.000 0.942 134 N CB 1.279 39.902 38.487 0.228 0.000 1.115 134 N HN 0.139 nan 8.380 nan 0.000 0.505 135 E N 1.855 122.149 120.200 0.158 0.000 2.250 135 E HA 0.417 4.767 4.350 0.001 0.000 0.265 135 E C -2.184 174.479 176.600 0.105 0.000 1.033 135 E CA -1.874 54.601 56.400 0.126 0.000 0.888 135 E CB 0.718 30.453 29.700 0.059 0.000 1.151 135 E HN 0.227 nan 8.360 nan 0.000 0.412 136 P HA -0.064 nan 4.420 nan 0.000 0.264 136 P C 0.613 177.922 177.300 0.014 0.000 1.173 136 P CA 1.341 64.474 63.100 0.055 0.000 0.761 136 P CB 0.288 32.018 31.700 0.051 0.000 0.794 137 G N 1.055 109.837 108.800 -0.030 0.000 2.199 137 G HA2 -0.230 3.730 3.960 0.001 0.000 0.254 137 G HA3 -0.230 3.730 3.960 0.001 0.000 0.254 137 G C 0.299 175.144 174.900 -0.091 0.000 0.982 137 G CA 0.206 45.266 45.100 -0.067 0.000 0.632 137 G HN 0.635 nan 8.290 nan 0.000 0.529 138 T N 2.013 116.532 114.554 -0.059 0.000 2.870 138 T HA 0.536 4.887 4.350 0.001 0.000 0.300 138 T C 0.908 175.512 174.700 -0.161 0.000 0.989 138 T CA 0.486 62.552 62.100 -0.058 0.000 1.139 138 T CB 1.358 70.257 68.868 0.052 0.000 0.920 138 T HN 1.401 nan 8.240 nan 0.000 0.537 139 A N 3.052 125.775 122.820 -0.162 0.000 2.511 139 A HA 0.298 4.618 4.320 0.001 0.000 0.242 139 A C 0.917 178.473 177.584 -0.047 0.000 1.069 139 A CA -0.323 51.606 52.037 -0.179 0.000 0.763 139 A CB -0.270 18.660 19.000 -0.117 0.000 1.001 139 A HN 0.786 nan 8.150 nan 0.000 0.498 140 F N 1.867 121.812 119.950 -0.007 0.000 2.408 140 F HA -0.108 4.420 4.527 0.001 0.000 0.300 140 F C 2.541 178.342 175.800 0.001 0.000 1.090 140 F CA 1.455 59.458 58.000 0.005 0.000 1.427 140 F CB -0.751 38.254 39.000 0.009 0.000 1.070 140 F HN 0.629 nan 8.300 nan 0.000 0.549 141 S N -1.128 114.662 115.700 0.150 0.000 2.603 141 S HA 0.023 4.494 4.470 0.001 0.000 0.220 141 S C 0.841 175.467 174.600 0.043 0.000 0.967 141 S CA -0.049 58.199 58.200 0.080 0.000 0.920 141 S CB -0.987 62.237 63.200 0.041 0.000 0.773 141 S HN 0.215 nan 8.310 nan 0.000 0.529 142 S N 1.052 116.768 115.700 0.027 0.000 2.564 142 S HA 0.417 4.888 4.470 0.001 0.000 0.278 142 S C -0.067 174.569 174.600 0.059 0.000 1.333 142 S CA -0.763 57.415 58.200 -0.037 0.000 1.048 142 S CB 0.839 63.911 63.200 -0.213 0.000 0.900 142 S HN 0.572 nan 8.310 nan 0.000 0.505 143 Q N 0.780 120.627 119.800 0.080 0.000 2.838 143 Q HA 0.391 4.732 4.340 0.001 0.000 0.189 143 Q C -0.182 175.971 176.000 0.254 0.000 1.029 143 Q CA -0.986 54.899 55.803 0.136 0.000 0.919 143 Q CB 0.137 28.930 28.738 0.091 0.000 2.121 143 Q HN 0.731 nan 8.270 nan 0.000 0.455 144 T N 2.088 116.773 114.554 0.218 0.000 2.928 144 T HA 0.126 4.476 4.350 0.001 0.000 0.305 144 T C -0.330 174.515 174.700 0.242 0.000 1.035 144 T CA 0.214 62.443 62.100 0.214 0.000 1.145 144 T CB -0.206 68.790 68.868 0.213 0.000 0.963 144 T HN 0.521 nan 8.240 nan 0.000 0.545 145 H N 0.733 119.835 119.070 0.052 0.000 3.014 145 H HA 0.412 4.969 4.556 0.001 0.000 0.337 145 H C -1.595 173.749 175.328 0.026 0.000 1.320 145 H CA -1.304 54.767 56.048 0.039 0.000 1.128 145 H CB 0.632 30.417 29.762 0.038 0.000 1.862 145 H HN 0.413 nan 8.280 nan 0.000 0.536 146 L N 1.838 123.091 121.223 0.050 0.000 2.360 146 L HA 0.312 4.653 4.340 0.001 0.000 0.276 146 L C -0.682 176.180 176.870 -0.013 0.000 1.121 146 L CA -0.137 54.692 54.840 -0.019 0.000 0.845 146 L CB 0.550 42.621 42.059 0.021 0.000 1.143 146 L HN 0.471 nan 8.230 nan 0.000 0.452 147 V N 4.773 124.627 119.914 -0.100 0.000 2.495 147 V HA 0.356 4.476 4.120 0.001 0.000 0.298 147 V C -0.571 175.457 176.094 -0.110 0.000 1.031 147 V CA -0.928 61.318 62.300 -0.090 0.000 0.871 147 V CB 1.812 33.545 31.823 -0.151 0.000 0.988 147 V HN 0.644 nan 8.190 nan 0.000 0.432 148 D N 4.893 125.246 120.400 -0.078 0.000 2.317 148 D HA 0.326 4.966 4.640 0.001 0.000 0.252 148 D C 0.110 176.318 176.300 -0.153 0.000 1.174 148 D CA 0.001 53.942 54.000 -0.099 0.000 0.866 148 D CB 1.534 42.298 40.800 -0.059 0.000 1.127 148 D HN 0.317 nan 8.370 nan 0.000 0.467 149 L N 1.777 122.876 121.223 -0.207 0.000 2.467 149 L HA 0.070 4.411 4.340 0.001 0.000 0.270 149 L C 1.524 178.297 176.870 -0.161 0.000 1.205 149 L CA -0.293 54.378 54.840 -0.282 0.000 0.828 149 L CB 0.116 42.013 42.059 -0.270 0.000 1.101 149 L HN 0.401 nan 8.230 nan 0.000 0.479 150 T N -1.034 113.436 114.554 -0.141 0.000 2.932 150 T HA 0.084 4.434 4.350 0.001 0.000 0.312 150 T C -1.657 173.009 174.700 -0.055 0.000 1.071 150 T CA -1.387 60.668 62.100 -0.076 0.000 1.128 150 T CB 0.715 69.550 68.868 -0.055 0.000 0.984 150 T HN 0.442 nan 8.240 nan 0.000 0.549 151 P HA -0.098 nan 4.420 nan 0.000 0.217 151 P C 1.687 178.978 177.300 -0.015 0.000 1.148 151 P CA 0.994 64.076 63.100 -0.029 0.000 0.828 151 P CB -0.187 31.499 31.700 -0.023 0.000 0.783 152 S N -0.625 115.074 115.700 -0.002 0.000 2.370 152 S HA -0.135 4.335 4.470 0.001 0.000 0.226 152 S C 1.996 176.618 174.600 0.035 0.000 1.033 152 S CA 1.945 60.157 58.200 0.019 0.000 1.011 152 S CB -1.474 61.745 63.200 0.032 0.000 0.852 152 S HN 0.283 nan 8.310 nan 0.000 0.457 153 T N 2.669 117.245 114.554 0.036 0.000 2.708 153 T HA 0.040 4.390 4.350 0.001 0.000 0.266 153 T C 1.771 176.496 174.700 0.042 0.000 1.037 153 T CA 1.139 63.281 62.100 0.070 0.000 1.146 153 T CB -0.428 68.483 68.868 0.072 0.000 0.865 153 T HN 0.316 nan 8.240 nan 0.000 0.435 154 I N 1.334 121.897 120.570 -0.011 0.000 2.179 154 I HA -0.175 3.996 4.170 0.001 0.000 0.242 154 I C 2.939 179.044 176.117 -0.020 0.000 1.088 154 I CA 1.129 62.406 61.300 -0.038 0.000 1.357 154 I CB -0.523 37.437 38.000 -0.066 0.000 1.051 154 I HN 0.188 nan 8.210 nan 0.000 0.409 155 A N 0.861 123.672 122.820 -0.014 0.000 1.902 155 A HA -0.178 4.142 4.320 0.001 0.000 0.217 155 A C 2.565 180.138 177.584 -0.017 0.000 1.181 155 A CA 1.955 53.981 52.037 -0.018 0.000 0.623 155 A CB -0.887 18.104 19.000 -0.014 0.000 0.818 155 A HN 0.434 nan 8.150 nan 0.000 0.443 156 A N 0.215 123.044 122.820 0.015 0.000 1.877 156 A HA -0.201 4.119 4.320 0.001 0.000 0.216 156 A C 1.865 179.470 177.584 0.035 0.000 1.186 156 A CA 1.888 53.942 52.037 0.030 0.000 0.620 156 A CB -0.599 18.462 19.000 0.103 0.000 0.822 156 A HN 0.538 nan 8.150 nan 0.000 0.443 157 N N -0.040 118.731 118.700 0.118 0.000 2.409 157 N HA -0.021 4.719 4.740 0.001 0.000 0.179 157 N C 1.744 177.405 175.510 0.253 0.000 1.032 157 N CA 1.087 54.292 53.050 0.258 0.000 0.898 157 N CB -0.342 38.240 38.487 0.159 0.000 0.971 157 N HN 0.388 nan 8.380 nan 0.000 0.441 158 S N 0.965 116.717 115.700 0.087 0.000 2.400 158 S HA -0.062 4.408 4.470 0.001 0.000 0.232 158 S C 1.711 176.324 174.600 0.023 0.000 1.025 158 S CA 0.794 59.040 58.200 0.077 0.000 0.993 158 S CB 0.029 63.222 63.200 -0.011 0.000 0.808 158 S HN 0.321 nan 8.310 nan 0.000 0.478 159 R N 0.355 120.735 120.500 -0.200 0.000 2.249 159 R HA -0.027 4.314 4.340 0.001 0.000 0.230 159 R C 0.740 176.800 176.300 -0.402 0.000 1.121 159 R CA 0.860 56.728 56.100 -0.387 0.000 0.997 159 R CB -0.771 29.157 30.300 -0.621 0.000 0.867 159 R HN 0.472 nan 8.270 nan 0.000 0.465 160 F N -1.053 118.886 119.950 -0.018 0.000 2.664 160 F HA 0.296 4.824 4.527 0.001 0.000 0.303 160 F C 0.041 175.583 175.800 -0.429 0.000 1.092 160 F CA -0.524 57.348 58.000 -0.213 0.000 1.305 160 F CB 0.135 38.948 39.000 -0.312 0.000 1.054 160 F HN -0.237 nan 8.300 nan 0.000 0.565 161 F N 0.189 120.169 119.950 0.051 0.000 2.507 161 F HA 0.321 4.848 4.527 0.001 0.000 0.328 161 F C 1.348 177.140 175.800 -0.013 0.000 1.136 161 F CA -1.018 56.986 58.000 0.007 0.000 0.930 161 F CB 1.328 40.315 39.000 -0.022 0.000 1.166 161 F HN -0.199 nan 8.300 nan 0.000 0.436 162 E N 1.617 121.902 120.200 0.141 0.000 2.070 162 E HA -0.200 4.151 4.350 0.001 0.000 0.197 162 E C 0.599 177.243 176.600 0.073 0.000 1.004 162 E CA 1.332 57.778 56.400 0.077 0.000 0.805 162 E CB 0.176 29.905 29.700 0.048 0.000 0.744 162 E HN 0.423 nan 8.360 nan 0.000 0.451 163 K N -0.736 119.718 120.400 0.089 0.000 2.207 163 K HA 0.406 4.726 4.320 0.001 0.000 0.255 163 K C 0.482 177.085 176.600 0.006 0.000 0.941 163 K CA 0.103 56.413 56.287 0.037 0.000 0.825 163 K CB 1.800 34.311 32.500 0.018 0.000 1.119 163 K HN -0.104 nan 8.250 nan 0.000 0.430 164 A N 3.118 125.924 122.820 -0.024 0.000 1.969 164 A HA -0.096 4.224 4.320 0.001 0.000 0.218 164 A C 1.289 178.805 177.584 -0.113 0.000 1.169 164 A CA 1.222 53.220 52.037 -0.064 0.000 0.635 164 A CB -0.275 18.696 19.000 -0.049 0.000 0.810 164 A HN 0.811 nan 8.150 nan 0.000 0.445 165 E N 0.704 120.852 120.200 -0.087 0.000 2.463 165 E HA -0.104 4.246 4.350 0.001 0.000 0.201 165 E C 0.410 176.925 176.600 -0.141 0.000 1.045 165 E CA 0.755 57.097 56.400 -0.097 0.000 0.872 165 E CB -0.236 29.428 29.700 -0.061 0.000 0.797 165 E HN 0.586 nan 8.360 nan 0.000 0.538 166 D N -0.664 119.623 120.400 -0.188 0.000 2.369 166 D HA 0.020 4.661 4.640 0.001 0.000 0.211 166 D C 0.013 175.877 176.300 -0.725 0.000 1.077 166 D CA 0.029 53.861 54.000 -0.279 0.000 0.842 166 D CB 0.692 41.437 40.800 -0.090 0.000 0.947 166 D HN -0.077 nan 8.370 nan 0.000 0.509 167 V N 3.039 122.508 119.914 -0.740 0.000 2.470 167 V HA 0.148 4.269 4.120 0.001 0.000 0.276 167 V C -2.001 173.743 176.094 -0.583 0.000 1.040 167 V CA -1.408 60.295 62.300 -0.995 0.000 1.008 167 V CB 0.716 32.230 31.823 -0.515 0.000 0.990 167 V HN -0.108 nan 8.190 nan 0.000 0.477 168 P HA 0.081 nan 4.420 nan 0.000 0.262 168 P C 0.434 177.624 177.300 -0.184 0.000 1.182 168 P CA 0.082 63.027 63.100 -0.259 0.000 0.761 168 P CB 0.441 32.037 31.700 -0.175 0.000 0.795 169 K N 1.672 121.997 120.400 -0.125 0.000 2.353 169 K HA 0.138 4.459 4.320 0.001 0.000 0.195 169 K C 0.526 177.070 176.600 -0.094 0.000 1.031 169 K CA 0.518 56.742 56.287 -0.106 0.000 1.079 169 K CB 0.711 33.153 32.500 -0.096 0.000 0.857 169 K HN 0.597 nan 8.250 nan 0.000 0.535 170 Q N -0.900 118.861 119.800 -0.065 0.000 2.511 170 Q HA 0.673 5.013 4.340 0.001 0.000 0.289 170 Q C -1.523 174.448 176.000 -0.049 0.000 1.021 170 Q CA -0.814 54.941 55.803 -0.080 0.000 0.785 170 Q CB 2.713 31.418 28.738 -0.054 0.000 1.472 170 Q HN 0.067 nan 8.270 nan 0.000 0.411 171 A N 0.937 123.689 122.820 -0.112 0.000 2.556 171 A HA 0.791 5.111 4.320 0.001 0.000 0.294 171 A C -1.442 176.097 177.584 -0.075 0.000 1.091 171 A CA -0.601 51.387 52.037 -0.081 0.000 0.704 171 A CB 1.160 20.092 19.000 -0.113 0.000 1.300 171 A HN 0.616 nan 8.150 nan 0.000 0.406 172 I N 1.527 122.059 120.570 -0.064 0.000 2.321 172 I HA 0.456 4.626 4.170 0.001 0.000 0.291 172 I C -0.121 175.909 176.117 -0.144 0.000 0.998 172 I CA 0.135 61.369 61.300 -0.110 0.000 1.227 172 I CB 1.764 39.695 38.000 -0.115 0.000 1.368 172 I HN 0.471 nan 8.210 nan 0.000 0.466 173 S N 6.713 122.301 115.700 -0.186 0.000 2.547 173 S HA 0.519 4.990 4.470 0.001 0.000 0.281 173 S C -0.280 174.258 174.600 -0.104 0.000 1.118 173 S CA -0.808 57.307 58.200 -0.142 0.000 0.947 173 S CB 1.828 64.964 63.200 -0.107 0.000 1.053 173 S HN 0.476 nan 8.310 nan 0.000 0.482 174 M N 2.721 122.324 119.600 0.005 0.000 2.261 174 M HA 0.135 4.616 4.480 0.001 0.000 0.350 174 M C 1.112 177.501 176.300 0.147 0.000 1.343 174 M CA 0.332 55.703 55.300 0.119 0.000 1.003 174 M CB -0.004 32.683 32.600 0.144 0.000 1.848 174 M HN 0.852 nan 8.290 nan 0.000 0.456 175 G N 2.386 111.329 108.800 0.237 0.000 2.532 175 G HA2 0.447 4.408 3.960 0.001 0.000 0.291 175 G HA3 0.447 4.408 3.960 0.001 0.000 0.291 175 G C 0.665 175.677 174.900 0.187 0.000 1.349 175 G CA -0.732 44.550 45.100 0.302 0.000 1.038 175 G HN 0.797 nan 8.290 nan 0.000 0.518 176 L N -0.022 121.311 121.223 0.183 0.000 2.056 176 L HA -0.031 4.309 4.340 0.001 0.000 0.207 176 L C 3.290 180.231 176.870 0.119 0.000 1.078 176 L CA 1.416 56.354 54.840 0.164 0.000 0.749 176 L CB -0.431 41.785 42.059 0.262 0.000 0.901 176 L HN 0.571 nan 8.230 nan 0.000 0.433 177 A N -0.467 122.424 122.820 0.117 0.000 1.898 177 A HA -0.180 4.141 4.320 0.001 0.000 0.216 177 A C 2.506 180.132 177.584 0.070 0.000 1.181 177 A CA 1.885 53.972 52.037 0.083 0.000 0.620 177 A CB -0.653 18.391 19.000 0.075 0.000 0.819 177 A HN 0.347 nan 8.150 nan 0.000 0.442 178 S N 0.051 115.801 115.700 0.082 0.000 2.380 178 S HA -0.236 4.234 4.470 0.001 0.000 0.229 178 S C 1.826 176.462 174.600 0.060 0.000 1.050 178 S CA 1.918 60.163 58.200 0.074 0.000 1.100 178 S CB -0.587 62.677 63.200 0.106 0.000 0.984 178 S HN 0.535 nan 8.310 nan 0.000 0.434 179 I N 1.159 121.767 120.570 0.064 0.000 2.202 179 I HA -0.164 4.007 4.170 0.001 0.000 0.242 179 I C 2.302 178.439 176.117 0.033 0.000 1.091 179 I CA 0.959 62.281 61.300 0.037 0.000 1.368 179 I CB -0.282 37.736 38.000 0.030 0.000 1.058 179 I HN 0.270 nan 8.210 nan 0.000 0.410 180 M N -0.064 119.571 119.600 0.059 0.000 2.435 180 M HA -0.162 4.319 4.480 0.001 0.000 0.262 180 M C 2.248 178.656 176.300 0.181 0.000 1.065 180 M CA 1.331 56.710 55.300 0.132 0.000 1.076 180 M CB -1.134 31.520 32.600 0.091 0.000 1.403 180 M HN 0.151 nan 8.290 nan 0.000 0.454 181 S N 0.441 116.200 115.700 0.097 0.000 2.515 181 S HA 0.141 4.612 4.470 0.001 0.000 0.231 181 S C 1.034 175.695 174.600 0.101 0.000 0.987 181 S CA 0.191 58.435 58.200 0.073 0.000 0.936 181 S CB -0.344 62.875 63.200 0.032 0.000 0.766 181 S HN 0.534 nan 8.310 nan 0.000 0.528 182 A N 1.512 124.407 122.820 0.125 0.000 2.498 182 A HA 0.202 4.522 4.320 0.001 0.000 0.239 182 A C 1.157 178.864 177.584 0.206 0.000 1.068 182 A CA -0.032 52.069 52.037 0.106 0.000 0.766 182 A CB 0.202 19.216 19.000 0.023 0.000 1.003 182 A HN 0.292 nan 8.150 nan 0.000 0.497 183 K N 0.166 120.640 120.400 0.123 0.000 2.148 183 K HA 0.026 4.347 4.320 0.001 0.000 0.204 183 K C 0.635 177.350 176.600 0.191 0.000 1.050 183 K CA 1.391 57.750 56.287 0.121 0.000 0.942 183 K CB -0.019 32.519 32.500 0.063 0.000 0.724 183 K HN 0.776 nan 8.250 nan 0.000 0.446 184 M N 0.531 120.203 119.600 0.120 0.000 2.371 184 M HA 0.354 4.835 4.480 0.001 0.000 0.287 184 M C -1.910 174.352 176.300 -0.065 0.000 1.149 184 M CA -0.492 54.846 55.300 0.062 0.000 0.929 184 M CB 1.705 34.328 32.600 0.039 0.000 1.683 184 M HN -0.163 nan 8.290 nan 0.000 0.470 185 I N 5.088 125.551 120.570 -0.178 0.000 2.406 185 I HA 0.414 4.585 4.170 0.001 0.000 0.290 185 I C -1.351 174.693 176.117 -0.121 0.000 0.999 185 I CA -0.984 60.189 61.300 -0.211 0.000 1.124 185 I CB 2.028 39.787 38.000 -0.401 0.000 1.289 185 I HN 0.573 nan 8.210 nan 0.000 0.441 186 L N 8.328 129.503 121.223 -0.080 0.000 2.316 186 L HA 0.590 4.931 4.340 0.001 0.000 0.280 186 L C -1.541 175.287 176.870 -0.069 0.000 1.006 186 L CA -0.240 54.568 54.840 -0.054 0.000 0.836 186 L CB 1.348 43.397 42.059 -0.017 0.000 1.221 186 L HN 0.559 nan 8.230 nan 0.000 0.418 187 L N 5.583 126.753 121.223 -0.088 0.000 2.307 187 L HA 0.688 5.028 4.340 0.001 0.000 0.284 187 L C -0.836 175.944 176.870 -0.149 0.000 1.023 187 L CA -0.270 54.499 54.840 -0.117 0.000 0.810 187 L CB 1.415 43.400 42.059 -0.124 0.000 1.231 187 L HN 0.767 nan 8.230 nan 0.000 0.423 188 M N 5.047 124.518 119.600 -0.214 0.000 2.393 188 M HA 0.725 5.206 4.480 0.001 0.000 0.316 188 M C -0.802 175.131 176.300 -0.612 0.000 1.087 188 M CA -0.419 54.641 55.300 -0.399 0.000 0.937 188 M CB 2.229 34.663 32.600 -0.276 0.000 1.668 188 M HN 0.632 nan 8.290 nan 0.000 0.438 189 A N 3.333 125.609 122.820 -0.907 0.000 2.442 189 A HA 0.847 5.167 4.320 0.001 0.000 0.284 189 A C -1.725 175.354 177.584 -0.841 0.000 1.058 189 A CA -0.527 51.095 52.037 -0.692 0.000 0.738 189 A CB 0.644 19.443 19.000 -0.336 0.000 1.242 189 A HN 0.681 nan 8.150 nan 0.000 0.421 190 F N 1.216 121.154 119.950 -0.020 0.000 2.563 190 F HA 0.845 5.373 4.527 0.001 0.000 0.316 190 F C 0.805 176.601 175.800 -0.006 0.000 1.076 190 F CA -0.270 57.723 58.000 -0.011 0.000 0.921 190 F CB 2.042 41.036 39.000 -0.010 0.000 1.209 190 F HN 1.410 nan 8.300 nan 0.000 0.462 191 G N 1.441 110.350 108.800 0.181 0.000 2.705 191 G HA2 -0.183 3.777 3.960 0.001 0.000 0.686 191 G HA3 -0.183 3.777 3.960 0.001 0.000 0.686 191 G C 0.395 175.327 174.900 0.054 0.000 1.285 191 G CA -0.271 44.888 45.100 0.099 0.000 0.800 191 G HN 0.867 nan 8.290 nan 0.000 0.611 192 E N 0.458 120.684 120.200 0.044 0.000 2.171 192 E HA -0.222 4.128 4.350 0.001 0.000 0.197 192 E C 2.330 178.943 176.600 0.022 0.000 0.997 192 E CA 1.999 58.416 56.400 0.029 0.000 0.810 192 E CB 0.006 29.723 29.700 0.028 0.000 0.738 192 E HN 0.793 nan 8.360 nan 0.000 0.467 193 E N 0.171 120.387 120.200 0.027 0.000 2.331 193 E HA -0.161 4.189 4.350 0.001 0.000 0.199 193 E C 1.484 178.088 176.600 0.006 0.000 1.008 193 E CA 0.915 57.329 56.400 0.023 0.000 0.843 193 E CB 0.029 29.750 29.700 0.034 0.000 0.761 193 E HN 0.010 nan 8.360 nan 0.000 0.507 194 K N 0.196 120.593 120.400 -0.006 0.000 2.367 194 K HA 0.295 4.615 4.320 0.001 0.000 0.194 194 K C 1.785 178.365 176.600 -0.034 0.000 1.027 194 K CA 0.647 56.913 56.287 -0.036 0.000 1.075 194 K CB 0.495 32.952 32.500 -0.071 0.000 0.845 194 K HN 0.202 nan 8.250 nan 0.000 0.529 195 A N 1.762 124.573 122.820 -0.014 0.000 1.902 195 A HA -0.178 4.143 4.320 0.001 0.000 0.217 195 A C 2.165 179.742 177.584 -0.011 0.000 1.181 195 A CA 1.478 53.508 52.037 -0.010 0.000 0.623 195 A CB -0.258 18.743 19.000 0.001 0.000 0.818 195 A HN 0.316 nan 8.150 nan 0.000 0.443 196 E N -0.545 119.652 120.200 -0.006 0.000 2.072 196 E HA -0.076 4.275 4.350 0.001 0.000 0.190 196 E C 2.306 178.901 176.600 -0.008 0.000 0.982 196 E CA 0.818 57.217 56.400 -0.002 0.000 0.803 196 E CB -0.172 29.531 29.700 0.005 0.000 0.755 196 E HN 0.562 nan 8.360 nan 0.000 0.453 197 A N 0.627 123.436 122.820 -0.018 0.000 1.898 197 A HA -0.132 4.189 4.320 0.001 0.000 0.216 197 A C 2.417 179.980 177.584 -0.035 0.000 1.181 197 A CA 1.162 53.182 52.037 -0.028 0.000 0.620 197 A CB -0.675 18.293 19.000 -0.053 0.000 0.819 197 A HN 0.158 nan 8.150 nan 0.000 0.442 198 V N 0.060 119.947 119.914 -0.045 0.000 2.252 198 V HA -0.328 3.792 4.120 0.001 0.000 0.249 198 V C 3.083 179.160 176.094 -0.029 0.000 1.056 198 V CA 2.215 64.487 62.300 -0.047 0.000 1.022 198 V CB -1.377 30.413 31.823 -0.056 0.000 0.641 198 V HN 0.632 nan 8.190 nan 0.000 0.445 199 A N -0.093 122.716 122.820 -0.018 0.000 1.883 199 A HA -0.170 4.151 4.320 0.001 0.000 0.217 199 A C 2.434 180.016 177.584 -0.004 0.000 1.186 199 A CA 2.381 54.413 52.037 -0.009 0.000 0.624 199 A CB -0.928 18.069 19.000 -0.004 0.000 0.822 199 A HN 0.627 nan 8.150 nan 0.000 0.444 200 A N -0.622 122.198 122.820 -0.001 0.000 1.940 200 A HA -0.163 4.157 4.320 0.001 0.000 0.219 200 A C 2.286 179.875 177.584 0.009 0.000 1.176 200 A CA 1.999 54.041 52.037 0.009 0.000 0.631 200 A CB -0.557 18.452 19.000 0.015 0.000 0.814 200 A HN 0.692 nan 8.150 nan 0.000 0.446 201 M N -0.361 119.237 119.600 -0.003 0.000 2.117 201 M HA -0.115 4.366 4.480 0.001 0.000 0.262 201 M C 1.696 177.988 176.300 -0.014 0.000 1.065 201 M CA 2.132 57.426 55.300 -0.010 0.000 1.114 201 M CB -0.106 32.476 32.600 -0.029 0.000 1.361 201 M HN 0.193 nan 8.290 nan 0.000 0.408 202 V N 0.284 120.189 119.914 -0.015 0.000 2.500 202 V HA -0.112 4.009 4.120 0.001 0.000 0.243 202 V C 2.015 178.105 176.094 -0.006 0.000 1.039 202 V CA 1.610 63.902 62.300 -0.014 0.000 1.053 202 V CB -0.466 31.346 31.823 -0.017 0.000 0.695 202 V HN 0.456 nan 8.190 nan 0.000 0.463 203 K N 0.100 120.499 120.400 -0.002 0.000 2.370 203 K HA 0.254 4.574 4.320 0.001 0.000 0.194 203 K C 1.210 177.815 176.600 0.008 0.000 1.070 203 K CA 0.464 56.753 56.287 0.002 0.000 0.998 203 K CB 0.382 32.883 32.500 0.002 0.000 0.911 203 K HN 0.465 nan 8.250 nan 0.000 0.533 204 G N 3.147 111.954 108.800 0.012 0.000 2.651 204 G HA2 0.188 4.148 3.960 0.001 0.000 0.260 204 G HA3 0.188 4.148 3.960 0.001 0.000 0.260 204 G C -2.408 172.508 174.900 0.026 0.000 1.216 204 G CA -0.886 44.226 45.100 0.021 0.000 0.913 204 G HN -0.085 nan 8.290 nan 0.000 0.535 205 P HA 0.147 nan 4.420 nan 0.000 0.272 205 P C -0.249 177.093 177.300 0.070 0.000 1.240 205 P CA -0.382 62.745 63.100 0.045 0.000 0.791 205 P CB 0.844 32.571 31.700 0.045 0.000 0.978 206 V N 2.086 122.050 119.914 0.083 0.000 2.387 206 V HA 0.211 4.331 4.120 0.001 0.000 0.260 206 V C 0.413 176.660 176.094 0.255 0.000 1.054 206 V CA 0.597 62.983 62.300 0.143 0.000 0.967 206 V CB -0.577 31.287 31.823 0.068 0.000 1.036 206 V HN 0.680 nan 8.190 nan 0.000 0.481 207 T N 1.756 116.498 114.554 0.313 0.000 2.916 207 T HA 0.359 4.710 4.350 0.001 0.000 0.305 207 T C 0.505 175.253 174.700 0.081 0.000 1.119 207 T CA -0.760 61.435 62.100 0.159 0.000 1.008 207 T CB 2.045 70.954 68.868 0.069 0.000 1.129 207 T HN 0.455 nan 8.240 nan 0.000 0.480 208 E N 0.622 120.638 120.200 -0.306 0.000 2.401 208 E HA -0.107 4.244 4.350 0.001 0.000 0.199 208 E C 1.712 178.240 176.600 -0.120 0.000 1.023 208 E CA 0.663 56.796 56.400 -0.446 0.000 0.859 208 E CB -0.020 29.382 29.700 -0.496 0.000 0.780 208 E HN 0.513 nan 8.360 nan 0.000 0.523 209 E N -0.058 120.119 120.200 -0.038 0.000 2.268 209 E HA -0.085 4.266 4.350 0.001 0.000 0.195 209 E C 0.258 176.889 176.600 0.052 0.000 0.995 209 E CA 0.672 57.077 56.400 0.008 0.000 0.836 209 E CB 0.258 29.966 29.700 0.012 0.000 0.763 209 E HN 0.241 nan 8.360 nan 0.000 0.491 210 I N 1.653 122.278 120.570 0.093 0.000 2.537 210 I HA 0.154 4.324 4.170 0.001 0.000 0.276 210 I C -1.992 174.234 176.117 0.181 0.000 1.063 210 I CA -2.330 59.036 61.300 0.110 0.000 1.144 210 I CB 1.353 39.408 38.000 0.092 0.000 1.252 210 I HN -0.293 nan 8.210 nan 0.000 0.480 211 P HA -0.148 nan 4.420 nan 0.000 0.216 211 P C 1.574 178.994 177.300 0.201 0.000 1.150 211 P CA 1.492 64.747 63.100 0.258 0.000 0.843 211 P CB 0.509 32.326 31.700 0.195 0.000 0.787 212 A N -0.109 122.768 122.820 0.095 0.000 2.121 212 A HA -0.134 4.186 4.320 0.001 0.000 0.218 212 A C 2.254 179.835 177.584 -0.005 0.000 1.154 212 A CA 1.709 53.758 52.037 0.021 0.000 0.679 212 A CB -1.512 17.480 19.000 -0.014 0.000 0.795 212 A HN 0.334 nan 8.150 nan 0.000 0.458 213 S N -0.116 115.605 115.700 0.035 0.000 2.442 213 S HA -0.091 4.380 4.470 0.001 0.000 0.236 213 S C 1.795 176.323 174.600 -0.120 0.000 1.007 213 S CA 1.011 59.214 58.200 0.004 0.000 0.965 213 S CB -0.644 62.606 63.200 0.084 0.000 0.773 213 S HN 0.559 nan 8.310 nan 0.000 0.504 214 I N 0.988 121.381 120.570 -0.295 0.000 2.567 214 I HA -0.091 4.079 4.170 0.001 0.000 0.257 214 I C 1.813 177.780 176.117 -0.250 0.000 1.184 214 I CA 1.013 61.978 61.300 -0.558 0.000 1.451 214 I CB -0.128 37.295 38.000 -0.963 0.000 1.089 214 I HN 0.355 nan 8.210 nan 0.000 0.441 215 L N 0.076 121.216 121.223 -0.138 0.000 2.275 215 L HA -0.215 4.125 4.340 0.001 0.000 0.215 215 L C 2.370 179.219 176.870 -0.036 0.000 1.119 215 L CA 0.911 55.711 54.840 -0.067 0.000 0.790 215 L CB -0.556 41.459 42.059 -0.074 0.000 0.919 215 L HN 0.316 nan 8.230 nan 0.000 0.443 216 Q N -0.501 119.263 119.800 -0.060 0.000 2.368 216 Q HA -0.185 4.156 4.340 0.001 0.000 0.210 216 Q C 1.952 177.930 176.000 -0.036 0.000 0.982 216 Q CA 1.880 57.658 55.803 -0.041 0.000 0.884 216 Q CB -0.111 28.602 28.738 -0.043 0.000 0.933 216 Q HN 0.641 nan 8.270 nan 0.000 0.460 217 T N -3.912 110.610 114.554 -0.053 0.000 3.023 217 T HA 0.007 4.357 4.350 0.001 0.000 0.253 217 T C 0.501 175.176 174.700 -0.041 0.000 1.038 217 T CA -0.384 61.681 62.100 -0.059 0.000 0.962 217 T CB 0.107 68.914 68.868 -0.102 0.000 1.018 217 T HN 0.172 nan 8.240 nan 0.000 0.521 218 H N 3.467 122.489 119.070 -0.081 0.000 2.764 218 H HA 0.173 4.730 4.556 0.001 0.000 0.341 218 H C -1.575 173.724 175.328 -0.048 0.000 1.072 218 H CA -1.391 54.619 56.048 -0.063 0.000 1.444 218 H CB 1.884 31.610 29.762 -0.062 0.000 1.458 218 H HN 0.066 nan 8.280 nan 0.000 0.572 219 P HA -0.040 nan 4.420 nan 0.000 0.230 219 P C -0.016 177.295 177.300 0.017 0.000 1.158 219 P CA 1.022 64.033 63.100 -0.149 0.000 0.769 219 P CB 0.556 32.129 31.700 -0.212 0.000 0.807 220 K N 0.170 120.728 120.400 0.263 0.000 3.088 220 K HA 0.297 4.618 4.320 0.001 0.000 0.193 220 K C -1.532 175.176 176.600 0.179 0.000 1.176 220 K CA -0.251 56.161 56.287 0.208 0.000 0.907 220 K CB 1.132 33.708 32.500 0.128 0.000 1.139 220 K HN -0.265 nan 8.250 nan 0.000 0.597 221 V N 3.889 123.860 119.914 0.096 0.000 2.427 221 V HA 0.496 4.616 4.120 0.001 0.000 0.286 221 V C -0.216 175.863 176.094 -0.025 0.000 1.034 221 V CA -0.750 61.531 62.300 -0.033 0.000 0.893 221 V CB 1.483 33.275 31.823 -0.052 0.000 0.982 221 V HN 0.421 nan 8.190 nan 0.000 0.452 222 I N 5.565 126.110 120.570 -0.043 0.000 2.410 222 I HA 0.387 4.557 4.170 0.001 0.000 0.286 222 I C -0.640 175.453 176.117 -0.041 0.000 1.009 222 I CA -0.332 60.951 61.300 -0.028 0.000 1.111 222 I CB 1.708 39.698 38.000 -0.015 0.000 1.262 222 I HN 0.442 nan 8.210 nan 0.000 0.443 223 L N 8.668 129.868 121.223 -0.039 0.000 2.264 223 L HA 0.604 4.944 4.340 0.001 0.000 0.289 223 L C -0.784 176.064 176.870 -0.036 0.000 1.044 223 L CA 0.109 54.917 54.840 -0.054 0.000 0.807 223 L CB 0.453 42.480 42.059 -0.053 0.000 1.192 223 L HN 0.408 nan 8.230 nan 0.000 0.425 224 I N 5.892 126.435 120.570 -0.045 0.000 2.362 224 I HA 0.520 4.691 4.170 0.001 0.000 0.289 224 I C -0.780 175.308 176.117 -0.048 0.000 0.994 224 I CA -0.684 60.618 61.300 0.003 0.000 1.158 224 I CB 1.824 39.869 38.000 0.075 0.000 1.315 224 I HN 0.374 nan 8.210 nan 0.000 0.451 225 V N 6.176 126.101 119.914 0.018 0.000 2.733 225 V HA 0.289 4.409 4.120 0.001 0.000 0.306 225 V C -1.040 175.132 176.094 0.131 0.000 1.084 225 V CA -0.607 61.684 62.300 -0.015 0.000 0.905 225 V CB 2.420 34.211 31.823 -0.054 0.000 1.010 225 V HN 0.862 nan 8.190 nan 0.000 0.424 226 D N 4.568 125.123 120.400 0.258 0.000 2.371 226 D HA 0.114 4.755 4.640 0.001 0.000 0.242 226 D C 0.946 177.312 176.300 0.109 0.000 1.218 226 D CA -0.197 53.932 54.000 0.215 0.000 0.945 226 D CB 0.786 41.746 40.800 0.267 0.000 1.137 226 D HN 0.439 nan 8.370 nan 0.000 0.464 227 E N 0.202 120.447 120.200 0.075 0.000 2.097 227 E HA -0.201 4.149 4.350 0.001 0.000 0.196 227 E C 1.702 178.327 176.600 0.040 0.000 1.000 227 E CA 1.247 57.675 56.400 0.047 0.000 0.804 227 E CB -0.077 29.644 29.700 0.035 0.000 0.740 227 E HN 0.508 nan 8.360 nan 0.000 0.454 228 K N 0.125 120.554 120.400 0.049 0.000 2.025 228 K HA -0.005 4.316 4.320 0.001 0.000 0.207 228 K C 2.092 178.712 176.600 0.033 0.000 1.049 228 K CA 1.037 57.349 56.287 0.041 0.000 0.933 228 K CB -0.194 32.335 32.500 0.048 0.000 0.714 228 K HN 0.059 nan 8.250 nan 0.000 0.438 229 A N 0.901 123.744 122.820 0.038 0.000 2.066 229 A HA -0.016 4.304 4.320 0.001 0.000 0.218 229 A C 2.056 179.634 177.584 -0.010 0.000 1.157 229 A CA 1.587 53.626 52.037 0.003 0.000 0.670 229 A CB -0.437 18.544 19.000 -0.031 0.000 0.804 229 A HN 0.385 nan 8.150 nan 0.000 0.453 230 G N -1.518 107.284 108.800 0.005 0.000 3.189 230 G HA2 0.337 4.298 3.960 0.001 0.000 0.225 230 G HA3 0.337 4.298 3.960 0.001 0.000 0.225 230 G C 1.294 176.196 174.900 0.004 0.000 1.159 230 G CA 0.834 45.933 45.100 -0.000 0.000 0.763 230 G HN 0.589 nan 8.290 nan 0.000 0.549 231 A N 0.983 123.808 122.820 0.008 0.000 1.927 231 A HA 0.008 4.328 4.320 0.001 0.000 0.220 231 A C 2.510 180.097 177.584 0.005 0.000 1.185 231 A CA 2.057 54.099 52.037 0.009 0.000 0.639 231 A CB -0.748 18.259 19.000 0.011 0.000 0.820 231 A HN 0.534 nan 8.150 nan 0.000 0.451 232 G N -0.938 107.863 108.800 0.002 0.000 2.848 232 G HA2 0.327 4.287 3.960 0.001 0.000 0.208 232 G HA3 0.327 4.287 3.960 0.001 0.000 0.208 232 G C 0.609 175.508 174.900 -0.001 0.000 1.152 232 G CA 0.834 45.934 45.100 0.000 0.000 0.789 232 G HN 0.838 nan 8.290 nan 0.000 0.531 233 I N 0.000 120.569 120.570 -0.002 0.000 2.984 233 I HA 0.000 4.170 4.170 0.001 0.000 0.288 233 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 233 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494