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 1tyf_1_K DATA FIRST_RESID 11 DATA SEQUENCE SRGERSFDIY SRLLKERVIF LTGQVEDHMA NLIVAQMLFL EAENPEKDIY DATA SEQUENCE LYINSPGGVI TAGMSIYDTM QFIKPDVSTI CMGQAASMGA FLLTAGAKGK DATA SEQUENCE RFCLPNSRVM IHQPLGGYQG QATDIEIHAR EILKVKGRMN ELMALHTGQS DATA SEQUENCE LEQIERDTER DRFLSAPEAV EYGLVDSILT HRN 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.599 174.600 -0.001 0.000 1.055 11 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 11 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 12 R N 1.547 122.046 120.500 -0.001 0.000 2.950 12 R HA 0.853 5.193 4.340 0.001 0.000 0.253 12 R C 0.532 176.838 176.300 0.010 0.000 1.168 12 R CA -0.497 55.605 56.100 0.004 0.000 1.014 12 R CB 0.253 30.552 30.300 -0.000 0.000 1.228 12 R HN 0.381 nan 8.270 nan 0.000 0.487 13 G N 0.020 108.832 108.800 0.020 0.000 2.621 13 G HA2 0.179 4.139 3.960 0.001 0.000 0.271 13 G HA3 0.179 4.139 3.960 0.001 0.000 0.271 13 G C -0.619 174.273 174.900 -0.013 0.000 1.236 13 G CA -0.666 44.450 45.100 0.027 0.000 0.958 13 G HN 0.521 nan 8.290 nan 0.000 0.512 14 E N 0.842 121.016 120.200 -0.044 0.000 1.944 14 E HA 0.102 4.452 4.350 0.001 0.000 0.272 14 E C 1.091 177.675 176.600 -0.025 0.000 1.195 14 E CA -0.406 55.967 56.400 -0.046 0.000 0.926 14 E CB 0.693 30.346 29.700 -0.077 0.000 1.051 14 E HN 0.299 nan 8.360 nan 0.000 0.404 15 R N 1.068 121.563 120.500 -0.008 0.000 2.447 15 R HA -0.078 4.262 4.340 0.001 0.000 0.215 15 R C 0.626 176.952 176.300 0.043 0.000 1.130 15 R CA 0.313 56.420 56.100 0.012 0.000 1.075 15 R CB -0.609 29.701 30.300 0.015 0.000 0.824 15 R HN 0.272 nan 8.270 nan 0.000 0.484 16 S N -0.299 115.428 115.700 0.045 0.000 2.906 16 S HA -0.003 4.468 4.470 0.001 0.000 0.234 16 S C 0.345 175.067 174.600 0.204 0.000 0.973 16 S CA -0.375 57.878 58.200 0.089 0.000 1.036 16 S CB -0.644 62.590 63.200 0.058 0.000 0.798 16 S HN 0.443 nan 8.310 nan 0.000 0.498 17 F N 1.183 121.137 119.950 0.008 0.000 2.749 17 F HA -0.105 4.422 4.527 0.000 0.000 0.340 17 F C -0.447 175.366 175.800 0.022 0.000 0.932 17 F CA 0.342 58.350 58.000 0.014 0.000 1.512 17 F CB -2.031 36.977 39.000 0.014 0.000 1.718 17 F HN 0.446 nan 8.300 nan 0.000 0.567 18 D N 1.350 121.599 120.400 -0.253 0.000 4.288 18 D HA -0.226 4.415 4.640 0.001 0.000 0.234 18 D C 0.785 176.994 176.300 -0.152 0.000 1.054 18 D CA 1.135 54.997 54.000 -0.230 0.000 1.227 18 D CB -0.675 39.929 40.800 -0.326 0.000 0.788 18 D HN 0.541 nan 8.370 nan 0.000 0.393 19 I N 4.148 124.658 120.570 -0.101 0.000 2.185 19 I HA -0.312 3.858 4.170 0.001 0.000 0.246 19 I C 1.640 177.703 176.117 -0.089 0.000 1.088 19 I CA 1.895 63.112 61.300 -0.137 0.000 1.347 19 I CB -0.332 37.496 38.000 -0.287 0.000 1.041 19 I HN 0.628 nan 8.210 nan 0.000 0.415 20 Y N -0.197 120.098 120.300 -0.009 0.000 2.200 20 Y HA -0.179 4.372 4.550 0.001 0.000 0.290 20 Y C 2.790 178.708 175.900 0.031 0.000 1.137 20 Y CA 1.587 59.725 58.100 0.065 0.000 1.163 20 Y CB -1.046 37.460 38.460 0.076 0.000 0.988 20 Y HN 0.079 nan 8.280 nan 0.000 0.518 21 S N -0.172 115.581 115.700 0.088 0.000 2.383 21 S HA -0.215 4.255 4.470 0.001 0.000 0.229 21 S C 2.158 176.806 174.600 0.080 0.000 1.030 21 S CA 1.000 59.197 58.200 -0.005 0.000 1.002 21 S CB -0.240 62.828 63.200 -0.220 0.000 0.829 21 S HN 0.278 nan 8.310 nan 0.000 0.467 22 R N 1.224 121.774 120.500 0.082 0.000 2.083 22 R HA 0.022 4.362 4.340 0.001 0.000 0.237 22 R C 2.060 178.439 176.300 0.132 0.000 1.137 22 R CA 1.346 57.528 56.100 0.136 0.000 0.951 22 R CB -0.949 29.412 30.300 0.103 0.000 0.851 22 R HN 0.434 nan 8.270 nan 0.000 0.434 23 L N 0.577 121.880 121.223 0.135 0.000 2.291 23 L HA -0.120 4.220 4.340 0.001 0.000 0.214 23 L C 2.329 179.280 176.870 0.135 0.000 1.120 23 L CA 0.130 55.053 54.840 0.138 0.000 0.799 23 L CB -0.342 41.824 42.059 0.178 0.000 0.925 23 L HN 0.128 nan 8.230 nan 0.000 0.446 24 L N 1.098 122.409 121.223 0.147 0.000 2.093 24 L HA -0.192 4.148 4.340 0.001 0.000 0.208 24 L C 2.532 179.513 176.870 0.184 0.000 1.085 24 L CA 1.706 56.633 54.840 0.145 0.000 0.755 24 L CB -0.578 41.549 42.059 0.114 0.000 0.904 24 L HN 0.261 nan 8.230 nan 0.000 0.435 25 K N -1.210 119.301 120.400 0.185 0.000 2.574 25 K HA -0.078 4.243 4.320 0.001 0.000 0.193 25 K C 0.380 177.072 176.600 0.153 0.000 1.035 25 K CA 1.008 57.413 56.287 0.196 0.000 0.982 25 K CB -0.087 32.530 32.500 0.195 0.000 0.795 25 K HN 0.353 nan 8.250 nan 0.000 0.491 26 E N 1.353 121.640 120.200 0.146 0.000 2.624 26 E HA 0.111 4.462 4.350 0.001 0.000 0.210 26 E C -0.511 176.192 176.600 0.172 0.000 0.997 26 E CA -0.198 56.286 56.400 0.140 0.000 0.999 26 E CB 0.466 30.241 29.700 0.126 0.000 1.040 26 E HN 0.287 nan 8.360 nan 0.000 0.469 27 R N -0.383 120.208 120.500 0.152 0.000 3.656 27 R HA -0.110 4.230 4.340 0.001 0.000 0.297 27 R C -0.438 175.956 176.300 0.157 0.000 1.166 27 R CA 0.379 56.552 56.100 0.123 0.000 0.799 27 R CB -2.522 27.809 30.300 0.051 0.000 1.285 27 R HN -0.078 nan 8.270 nan 0.000 0.477 28 V N 2.025 122.023 119.914 0.140 0.000 2.417 28 V HA 0.551 4.671 4.120 0.001 0.000 0.291 28 V C 0.601 176.639 176.094 -0.093 0.000 1.024 28 V CA -0.503 61.842 62.300 0.075 0.000 0.861 28 V CB 2.138 33.978 31.823 0.029 0.000 0.985 28 V HN 0.142 nan 8.190 nan 0.000 0.436 29 I N 4.482 124.977 120.570 -0.124 0.000 2.509 29 I HA 0.511 4.681 4.170 0.001 0.000 0.293 29 I C -1.120 174.863 176.117 -0.223 0.000 1.020 29 I CA -0.409 60.815 61.300 -0.127 0.000 1.088 29 I CB 2.077 40.080 38.000 0.004 0.000 1.267 29 I HN 0.392 nan 8.210 nan 0.000 0.430 30 F N 6.116 126.158 119.950 0.154 0.000 2.427 30 F HA 0.362 4.889 4.527 0.000 0.000 0.346 30 F C -0.167 175.685 175.800 0.087 0.000 1.120 30 F CA -0.745 57.342 58.000 0.145 0.000 1.033 30 F CB 1.414 40.476 39.000 0.103 0.000 1.126 30 F HN 0.167 nan 8.300 nan 0.000 0.462 31 L N 4.692 126.092 121.223 0.296 0.000 2.283 31 L HA 0.525 4.866 4.340 0.001 0.000 0.281 31 L C -0.805 176.170 176.870 0.176 0.000 1.033 31 L CA 0.112 55.061 54.840 0.182 0.000 0.848 31 L CB -0.005 42.140 42.059 0.143 0.000 1.226 31 L HN 0.579 nan 8.230 nan 0.000 0.429 32 T N 3.640 118.269 114.554 0.126 0.000 2.812 32 T HA 0.780 5.130 4.350 0.001 0.000 0.282 32 T C 0.179 174.911 174.700 0.054 0.000 0.990 32 T CA 0.112 62.265 62.100 0.088 0.000 0.960 32 T CB 1.591 70.492 68.868 0.056 0.000 0.948 32 T HN 1.094 nan 8.240 nan 0.000 0.438 33 G N 2.595 111.426 108.800 0.052 0.000 2.681 33 G HA2 -0.127 3.833 3.960 0.001 0.000 0.220 33 G HA3 -0.127 3.833 3.960 0.001 0.000 0.220 33 G C -0.439 174.486 174.900 0.041 0.000 1.353 33 G CA -0.728 44.396 45.100 0.039 0.000 0.872 33 G HN 0.854 nan 8.290 nan 0.000 0.557 34 Q N -0.452 119.369 119.800 0.035 0.000 2.263 34 Q HA 0.394 4.734 4.340 0.001 0.000 0.289 34 Q C 0.874 176.897 176.000 0.038 0.000 1.061 34 Q CA 0.519 56.343 55.803 0.035 0.000 0.927 34 Q CB 0.950 29.707 28.738 0.031 0.000 1.154 34 Q HN 1.950 nan 8.270 nan 0.000 0.378 35 V N 3.006 122.943 119.914 0.038 0.000 2.555 35 V HA 0.588 4.709 4.120 0.001 0.000 0.286 35 V C -0.462 175.651 176.094 0.032 0.000 1.044 35 V CA -0.192 62.132 62.300 0.039 0.000 1.026 35 V CB 1.261 33.110 31.823 0.044 0.000 0.981 35 V HN 0.912 nan 8.190 nan 0.000 0.480 36 E N 3.348 123.566 120.200 0.031 0.000 2.407 36 E HA 0.217 4.567 4.350 0.001 0.000 0.279 36 E C -0.237 176.363 176.600 -0.000 0.000 1.012 36 E CA -0.385 56.029 56.400 0.024 0.000 0.800 36 E CB 2.065 31.794 29.700 0.048 0.000 1.276 36 E HN 0.690 nan 8.360 nan 0.000 0.452 37 D N 1.403 121.770 120.400 -0.055 0.000 2.303 37 D HA -0.245 4.395 4.640 0.001 0.000 0.190 37 D C 1.489 177.665 176.300 -0.208 0.000 1.011 37 D CA 2.561 56.456 54.000 -0.174 0.000 0.860 37 D CB -0.459 40.148 40.800 -0.322 0.000 0.961 37 D HN 0.553 nan 8.370 nan 0.000 0.453 38 H N -0.359 118.715 119.070 0.006 0.000 2.321 38 H HA -0.091 4.466 4.556 0.001 0.000 0.300 38 H C 2.172 177.500 175.328 0.001 0.000 1.087 38 H CA 1.844 57.893 56.048 0.002 0.000 1.319 38 H CB -0.344 29.417 29.762 -0.002 0.000 1.379 38 H HN 0.278 nan 8.280 nan 0.000 0.501 39 M N 0.157 119.820 119.600 0.106 0.000 2.117 39 M HA 0.068 4.549 4.480 0.001 0.000 0.262 39 M C 2.446 178.770 176.300 0.040 0.000 1.065 39 M CA 1.964 57.299 55.300 0.058 0.000 1.114 39 M CB -0.518 32.110 32.600 0.046 0.000 1.361 39 M HN 0.145 nan 8.290 nan 0.000 0.408 40 A N 0.719 123.557 122.820 0.030 0.000 1.933 40 A HA -0.174 4.147 4.320 0.001 0.000 0.218 40 A C 2.247 179.843 177.584 0.019 0.000 1.175 40 A CA 2.098 54.151 52.037 0.026 0.000 0.628 40 A CB -1.184 17.825 19.000 0.016 0.000 0.814 40 A HN 0.676 nan 8.150 nan 0.000 0.444 41 N N -0.051 118.651 118.700 0.005 0.000 2.188 41 N HA -0.116 4.624 4.740 0.001 0.000 0.184 41 N C 1.532 177.056 175.510 0.023 0.000 1.018 41 N CA 1.458 54.511 53.050 0.006 0.000 0.858 41 N CB -0.503 37.980 38.487 -0.007 0.000 0.989 41 N HN 0.327 nan 8.380 nan 0.000 0.426 42 L N 0.769 122.010 121.223 0.029 0.000 2.131 42 L HA 0.022 4.362 4.340 0.001 0.000 0.210 42 L C 2.051 178.935 176.870 0.024 0.000 1.092 42 L CA 1.125 55.977 54.840 0.021 0.000 0.759 42 L CB -0.250 41.816 42.059 0.011 0.000 0.903 42 L HN 0.228 nan 8.230 nan 0.000 0.435 43 I N -2.229 118.360 120.570 0.032 0.000 2.353 43 I HA -0.201 3.970 4.170 0.001 0.000 0.248 43 I C 2.241 178.385 176.117 0.046 0.000 1.119 43 I CA 0.715 62.040 61.300 0.041 0.000 1.417 43 I CB -0.447 37.581 38.000 0.048 0.000 1.078 43 I HN 0.047 nan 8.210 nan 0.000 0.421 44 V N 1.449 121.388 119.914 0.041 0.000 2.358 44 V HA -0.250 3.870 4.120 0.001 0.000 0.246 44 V C 2.848 178.975 176.094 0.056 0.000 1.047 44 V CA 1.888 64.214 62.300 0.043 0.000 1.035 44 V CB -1.012 30.829 31.823 0.030 0.000 0.658 44 V HN 0.452 nan 8.190 nan 0.000 0.452 45 A N -0.341 122.510 122.820 0.051 0.000 1.859 45 A HA -0.345 3.976 4.320 0.001 0.000 0.217 45 A C 2.179 179.826 177.584 0.106 0.000 1.198 45 A CA 2.336 54.413 52.037 0.066 0.000 0.629 45 A CB -0.685 18.338 19.000 0.038 0.000 0.830 45 A HN 0.618 nan 8.150 nan 0.000 0.446 46 Q N -1.056 118.795 119.800 0.085 0.000 2.112 46 Q HA -0.190 4.150 4.340 0.001 0.000 0.206 46 Q C 2.249 178.353 176.000 0.174 0.000 0.987 46 Q CA 1.869 57.748 55.803 0.127 0.000 0.858 46 Q CB -0.326 28.458 28.738 0.075 0.000 0.905 46 Q HN 0.723 nan 8.270 nan 0.000 0.420 47 M N 0.016 119.680 119.600 0.108 0.000 2.117 47 M HA -0.169 4.311 4.480 0.001 0.000 0.262 47 M C 2.094 178.444 176.300 0.084 0.000 1.065 47 M CA 1.358 56.705 55.300 0.078 0.000 1.114 47 M CB -0.224 32.407 32.600 0.050 0.000 1.361 47 M HN 0.239 nan 8.290 nan 0.000 0.408 48 L N -1.113 120.173 121.223 0.105 0.000 2.027 48 L HA -0.190 4.150 4.340 0.001 0.000 0.206 48 L C 2.502 179.432 176.870 0.099 0.000 1.074 48 L CA 1.199 56.096 54.840 0.094 0.000 0.745 48 L CB -0.845 41.272 42.059 0.097 0.000 0.898 48 L HN 0.193 nan 8.230 nan 0.000 0.433 49 F N 0.987 120.950 119.950 0.022 0.000 2.091 49 F HA -0.275 4.252 4.527 0.000 0.000 0.299 49 F C 2.224 178.034 175.800 0.018 0.000 1.103 49 F CA 1.679 59.693 58.000 0.023 0.000 1.228 49 F CB -0.251 38.766 39.000 0.027 0.000 0.984 49 F HN -0.121 nan 8.300 nan 0.000 0.477 50 L N 0.052 121.288 121.223 0.022 0.000 2.056 50 L HA -0.203 4.137 4.340 0.001 0.000 0.207 50 L C 2.563 179.340 176.870 -0.154 0.000 1.078 50 L CA 1.882 56.660 54.840 -0.104 0.000 0.749 50 L CB -0.911 41.170 42.059 0.037 0.000 0.901 50 L HN 0.288 nan 8.230 nan 0.000 0.433 51 E N 0.482 120.631 120.200 -0.086 0.000 2.118 51 E HA -0.255 4.095 4.350 0.001 0.000 0.195 51 E C 2.175 178.707 176.600 -0.114 0.000 0.992 51 E CA 1.242 57.593 56.400 -0.081 0.000 0.804 51 E CB 0.066 29.746 29.700 -0.032 0.000 0.741 51 E HN 0.461 nan 8.360 nan 0.000 0.458 52 A N 1.570 124.301 122.820 -0.147 0.000 1.858 52 A HA -0.211 4.110 4.320 0.001 0.000 0.216 52 A C 2.019 179.472 177.584 -0.218 0.000 1.190 52 A CA 1.596 53.536 52.037 -0.162 0.000 0.617 52 A CB -0.585 18.313 19.000 -0.169 0.000 0.827 52 A HN 0.238 nan 8.150 nan 0.000 0.443 53 E N -0.252 119.725 120.200 -0.371 0.000 2.171 53 E HA -0.153 4.198 4.350 0.001 0.000 0.197 53 E C 0.124 176.618 176.600 -0.176 0.000 0.997 53 E CA 1.088 57.293 56.400 -0.325 0.000 0.810 53 E CB -0.178 29.258 29.700 -0.440 0.000 0.738 53 E HN 0.563 nan 8.360 nan 0.000 0.467 54 N N -1.729 116.880 118.700 -0.150 0.000 2.999 54 N HA 0.054 4.794 4.740 0.001 0.000 0.244 54 N C -2.698 172.757 175.510 -0.092 0.000 1.106 54 N CA -0.861 52.129 53.050 -0.100 0.000 1.018 54 N CB 1.373 39.811 38.487 -0.081 0.000 1.600 54 N HN -0.310 nan 8.380 nan 0.000 0.621 55 P HA 0.145 nan 4.420 nan 0.000 0.236 55 P C -0.043 177.211 177.300 -0.077 0.000 1.177 55 P CA 0.992 64.046 63.100 -0.077 0.000 0.773 55 P CB 0.566 32.224 31.700 -0.070 0.000 0.878 56 E N -1.763 118.395 120.200 -0.069 0.000 2.485 56 E HA 0.114 4.464 4.350 0.001 0.000 0.213 56 E C 0.458 177.018 176.600 -0.067 0.000 0.923 56 E CA -0.135 56.226 56.400 -0.065 0.000 1.054 56 E CB 0.107 29.776 29.700 -0.051 0.000 1.077 56 E HN 0.075 nan 8.360 nan 0.000 0.509 57 K N 1.920 122.279 120.400 -0.068 0.000 2.326 57 K HA 0.052 4.373 4.320 0.001 0.000 0.275 57 K C -0.401 176.125 176.600 -0.122 0.000 1.018 57 K CA -0.313 55.931 56.287 -0.072 0.000 0.962 57 K CB 0.536 33.004 32.500 -0.053 0.000 0.953 57 K HN -0.044 nan 8.250 nan 0.000 0.475 58 D N 2.050 122.354 120.400 -0.160 0.000 2.400 58 D HA 0.110 4.750 4.640 0.001 0.000 0.238 58 D C 0.068 176.079 176.300 -0.481 0.000 1.157 58 D CA 0.378 54.200 54.000 -0.297 0.000 0.889 58 D CB 0.580 41.181 40.800 -0.331 0.000 1.199 58 D HN 0.292 nan 8.370 nan 0.000 0.436 59 I N 1.297 121.570 120.570 -0.494 0.000 2.530 59 I HA 0.206 4.377 4.170 0.001 0.000 0.297 59 I C -0.896 174.881 176.117 -0.567 0.000 1.011 59 I CA -0.936 60.088 61.300 -0.460 0.000 1.107 59 I CB 1.284 39.165 38.000 -0.198 0.000 1.285 59 I HN 0.146 nan 8.210 nan 0.000 0.436 60 Y N 5.777 126.068 120.300 -0.014 0.000 2.356 60 Y HA 0.438 4.989 4.550 0.001 0.000 0.334 60 Y C -0.352 175.517 175.900 -0.053 0.000 0.958 60 Y CA -0.902 57.171 58.100 -0.045 0.000 1.196 60 Y CB 1.291 39.736 38.460 -0.026 0.000 1.137 60 Y HN 0.317 nan 8.280 nan 0.000 0.485 61 L N 5.183 126.431 121.223 0.042 0.000 2.264 61 L HA 0.460 4.801 4.340 0.001 0.000 0.287 61 L C -1.406 175.487 176.870 0.039 0.000 1.039 61 L CA -0.804 54.060 54.840 0.040 0.000 0.829 61 L CB -0.265 41.805 42.059 0.019 0.000 1.211 61 L HN 0.436 nan 8.230 nan 0.000 0.427 62 Y N 5.610 125.924 120.300 0.023 0.000 2.402 62 Y HA 0.393 4.943 4.550 0.000 0.000 0.333 62 Y C 0.276 176.280 175.900 0.173 0.000 1.076 62 Y CA 0.229 58.409 58.100 0.133 0.000 1.299 62 Y CB 0.692 39.303 38.460 0.253 0.000 1.197 62 Y HN 0.423 nan 8.280 nan 0.000 0.517 63 I N 4.203 124.927 120.570 0.257 0.000 2.389 63 I HA 0.236 4.407 4.170 0.001 0.000 0.288 63 I C -0.508 175.719 176.117 0.183 0.000 0.999 63 I CA -0.682 60.731 61.300 0.189 0.000 1.129 63 I CB 1.389 39.454 38.000 0.109 0.000 1.288 63 I HN 0.549 nan 8.210 nan 0.000 0.444 64 N N 4.660 123.461 118.700 0.169 0.000 2.690 64 N HA 0.311 5.051 4.740 0.001 0.000 0.255 64 N C -1.619 173.948 175.510 0.096 0.000 1.195 64 N CA -0.094 53.034 53.050 0.130 0.000 0.790 64 N CB 1.356 39.922 38.487 0.132 0.000 1.216 64 N HN 0.559 nan 8.380 nan 0.000 0.528 65 S N 2.483 118.230 115.700 0.078 0.000 2.536 65 S HA 0.587 5.057 4.470 0.001 0.000 0.271 65 S C -2.432 172.191 174.600 0.038 0.000 1.134 65 S CA -1.132 57.104 58.200 0.059 0.000 0.897 65 S CB 1.690 64.929 63.200 0.064 0.000 1.094 65 S HN 0.323 nan 8.310 nan 0.000 0.473 66 P HA 0.292 nan 4.420 nan 0.000 0.249 66 P C 0.856 178.148 177.300 -0.013 0.000 1.229 66 P CA 0.858 63.965 63.100 0.011 0.000 0.788 66 P CB -0.103 31.611 31.700 0.024 0.000 1.072 67 G N -1.052 107.751 108.800 0.005 0.000 2.428 67 G HA2 0.290 4.250 3.960 0.001 0.000 0.202 67 G HA3 0.290 4.250 3.960 0.001 0.000 0.202 67 G C -0.247 174.666 174.900 0.023 0.000 1.247 67 G CA -0.297 44.806 45.100 0.004 0.000 1.020 67 G HN 0.594 nan 8.290 nan 0.000 0.529 68 G N -2.780 106.035 108.800 0.026 0.000 2.398 68 G HA2 0.523 4.484 3.960 0.001 0.000 0.251 68 G HA3 0.523 4.484 3.960 0.001 0.000 0.251 68 G C -0.519 174.392 174.900 0.018 0.000 1.277 68 G CA 0.624 45.740 45.100 0.027 0.000 0.927 68 G HN 1.897 nan 8.290 nan 0.000 0.477 69 V N 2.083 122.005 119.914 0.013 0.000 2.485 69 V HA 0.149 4.269 4.120 0.001 0.000 0.287 69 V C 1.949 178.034 176.094 -0.015 0.000 1.022 69 V CA 0.347 62.647 62.300 0.000 0.000 1.067 69 V CB 0.615 32.439 31.823 0.002 0.000 0.967 69 V HN 0.594 nan 8.190 nan 0.000 0.479 70 I N 3.435 123.984 120.570 -0.036 0.000 2.226 70 I HA -0.225 3.945 4.170 0.001 0.000 0.245 70 I C 2.641 178.723 176.117 -0.057 0.000 1.100 70 I CA 1.997 63.254 61.300 -0.072 0.000 1.374 70 I CB -0.313 37.620 38.000 -0.112 0.000 1.057 70 I HN 0.901 nan 8.210 nan 0.000 0.413 71 T N 0.353 114.882 114.554 -0.040 0.000 2.746 71 T HA -0.179 4.171 4.350 0.001 0.000 0.267 71 T C 1.936 176.627 174.700 -0.015 0.000 1.039 71 T CA 1.646 63.728 62.100 -0.029 0.000 1.142 71 T CB -0.109 68.743 68.868 -0.026 0.000 0.866 71 T HN 0.411 nan 8.240 nan 0.000 0.444 72 A N 0.593 123.406 122.820 -0.013 0.000 1.898 72 A HA 0.236 4.557 4.320 0.001 0.000 0.216 72 A C 2.679 180.276 177.584 0.022 0.000 1.181 72 A CA 1.819 53.853 52.037 -0.005 0.000 0.620 72 A CB -1.455 17.539 19.000 -0.009 0.000 0.819 72 A HN 0.622 nan 8.150 nan 0.000 0.442 73 G N -0.988 107.828 108.800 0.028 0.000 2.402 73 G HA2 -0.152 3.808 3.960 0.001 0.000 0.216 73 G HA3 -0.152 3.808 3.960 0.001 0.000 0.216 73 G C 1.437 176.405 174.900 0.113 0.000 1.162 73 G CA 1.167 46.308 45.100 0.068 0.000 0.777 73 G HN 0.312 nan 8.290 nan 0.000 0.539 74 M N 2.121 121.762 119.600 0.069 0.000 2.279 74 M HA -0.057 4.423 4.480 0.001 0.000 0.264 74 M C 2.840 179.230 176.300 0.149 0.000 1.062 74 M CA 1.409 56.776 55.300 0.113 0.000 1.099 74 M CB -1.048 31.561 32.600 0.015 0.000 1.394 74 M HN 0.443 nan 8.290 nan 0.000 0.426 75 S N 0.078 115.829 115.700 0.086 0.000 2.419 75 S HA -0.070 4.400 4.470 0.001 0.000 0.233 75 S C 1.921 176.574 174.600 0.088 0.000 1.016 75 S CA 0.829 59.069 58.200 0.066 0.000 0.974 75 S CB -0.564 62.651 63.200 0.024 0.000 0.786 75 S HN 0.512 nan 8.310 nan 0.000 0.492 76 I N -0.325 120.313 120.570 0.113 0.000 2.333 76 I HA -0.024 4.146 4.170 0.001 0.000 0.246 76 I C 2.460 178.664 176.117 0.144 0.000 1.106 76 I CA 1.290 62.655 61.300 0.109 0.000 1.411 76 I CB -0.506 37.558 38.000 0.107 0.000 1.082 76 I HN 0.283 nan 8.210 nan 0.000 0.420 77 Y N 2.318 122.666 120.300 0.081 0.000 2.053 77 Y HA -0.360 4.190 4.550 0.000 0.000 0.277 77 Y C 2.240 178.191 175.900 0.085 0.000 1.159 77 Y CA 2.054 60.210 58.100 0.093 0.000 1.125 77 Y CB -0.301 38.268 38.460 0.181 0.000 0.969 77 Y HN 0.180 nan 8.280 nan 0.000 0.492 78 D N -0.893 119.670 120.400 0.272 0.000 2.149 78 D HA -0.162 4.478 4.640 0.001 0.000 0.198 78 D C 2.128 178.476 176.300 0.079 0.000 0.990 78 D CA 1.873 55.969 54.000 0.160 0.000 0.839 78 D CB -0.449 40.452 40.800 0.167 0.000 0.948 78 D HN 0.406 nan 8.370 nan 0.000 0.460 79 T N 0.551 115.145 114.554 0.066 0.000 2.777 79 T HA -0.099 4.252 4.350 0.001 0.000 0.266 79 T C 2.137 176.868 174.700 0.052 0.000 1.040 79 T CA 0.881 63.027 62.100 0.077 0.000 1.141 79 T CB -0.122 68.779 68.868 0.056 0.000 0.868 79 T HN 0.130 nan 8.240 nan 0.000 0.444 80 M N 0.852 120.434 119.600 -0.029 0.000 2.080 80 M HA -0.149 4.332 4.480 0.001 0.000 0.260 80 M C 2.579 178.815 176.300 -0.107 0.000 1.068 80 M CA 1.429 56.678 55.300 -0.086 0.000 1.109 80 M CB -0.311 32.196 32.600 -0.155 0.000 1.342 80 M HN 0.086 nan 8.290 nan 0.000 0.405 81 Q N -0.753 118.957 119.800 -0.150 0.000 2.119 81 Q HA -0.090 4.250 4.340 0.001 0.000 0.201 81 Q C 1.960 177.947 176.000 -0.021 0.000 0.972 81 Q CA 1.513 57.245 55.803 -0.120 0.000 0.847 81 Q CB -0.678 27.964 28.738 -0.161 0.000 0.903 81 Q HN 0.504 nan 8.270 nan 0.000 0.433 82 F N 1.916 121.821 119.950 -0.075 0.000 2.206 82 F HA 0.005 4.532 4.527 0.001 0.000 0.298 82 F C 1.229 177.002 175.800 -0.045 0.000 1.090 82 F CA 0.020 57.993 58.000 -0.045 0.000 1.323 82 F CB 0.049 39.035 39.000 -0.024 0.000 1.028 82 F HN -0.024 nan 8.300 nan 0.000 0.492 83 I N -0.552 120.033 120.570 0.025 0.000 2.813 83 I HA 0.003 4.174 4.170 0.001 0.000 0.287 83 I C 1.070 177.096 176.117 -0.152 0.000 1.196 83 I CA -0.403 60.865 61.300 -0.054 0.000 1.421 83 I CB 0.690 38.694 38.000 0.006 0.000 1.365 83 I HN 0.079 nan 8.210 nan 0.000 0.591 84 K N 3.104 123.410 120.400 -0.157 0.000 2.057 84 K HA 0.073 4.393 4.320 0.001 0.000 0.206 84 K C -1.487 175.043 176.600 -0.117 0.000 1.050 84 K CA 0.348 56.544 56.287 -0.151 0.000 0.935 84 K CB -1.599 30.821 32.500 -0.133 0.000 0.715 84 K HN 0.619 nan 8.250 nan 0.000 0.439 85 P HA -0.039 nan 4.420 nan 0.000 0.267 85 P C -0.717 176.517 177.300 -0.111 0.000 1.200 85 P CA 0.383 63.420 63.100 -0.104 0.000 0.772 85 P CB 0.421 32.058 31.700 -0.105 0.000 0.855 86 D N 0.930 121.261 120.400 -0.115 0.000 2.304 86 D HA 0.195 4.835 4.640 0.001 0.000 0.250 86 D C -0.438 175.777 176.300 -0.142 0.000 1.107 86 D CA -0.039 53.892 54.000 -0.114 0.000 0.885 86 D CB 0.698 41.441 40.800 -0.096 0.000 1.192 86 D HN -0.060 nan 8.370 nan 0.000 0.436 87 V N 2.728 122.563 119.914 -0.131 0.000 2.311 87 V HA 0.162 4.283 4.120 0.001 0.000 0.275 87 V C 0.393 176.413 176.094 -0.123 0.000 1.022 87 V CA -0.611 61.605 62.300 -0.139 0.000 0.830 87 V CB 1.348 33.102 31.823 -0.113 0.000 1.012 87 V HN 0.477 nan 8.190 nan 0.000 0.452 88 S N 4.475 120.109 115.700 -0.110 0.000 2.523 88 S HA 0.490 4.960 4.470 0.001 0.000 0.275 88 S C 0.291 174.881 174.600 -0.018 0.000 1.281 88 S CA -0.382 57.798 58.200 -0.034 0.000 1.050 88 S CB 0.551 63.865 63.200 0.190 0.000 0.937 88 S HN 0.924 nan 8.310 nan 0.000 0.492 89 T N 3.238 117.740 114.554 -0.088 0.000 2.823 89 T HA 0.680 5.030 4.350 0.001 0.000 0.279 89 T C -0.369 174.293 174.700 -0.064 0.000 0.998 89 T CA -0.750 61.304 62.100 -0.075 0.000 0.994 89 T CB 0.641 69.454 68.868 -0.092 0.000 0.960 89 T HN 0.512 nan 8.240 nan 0.000 0.448 90 I N 2.249 122.761 120.570 -0.096 0.000 2.439 90 I HA 0.313 4.483 4.170 0.001 0.000 0.285 90 I C -0.015 176.099 176.117 -0.005 0.000 1.021 90 I CA -0.911 60.337 61.300 -0.087 0.000 1.091 90 I CB 1.593 39.343 38.000 -0.416 0.000 1.242 90 I HN 0.773 nan 8.210 nan 0.000 0.439 91 C N 9.163 128.501 119.300 0.063 0.000 2.373 91 C HA 0.622 5.082 4.460 0.001 0.000 0.354 91 C C 0.342 175.413 174.990 0.135 0.000 1.249 91 C CA -0.523 58.555 59.018 0.100 0.000 1.784 91 C CB -0.908 26.878 27.740 0.076 0.000 2.408 91 C HN 0.777 nan 8.230 nan 0.000 0.542 92 M N 6.526 126.234 119.600 0.179 0.000 2.142 92 M HA 0.681 5.161 4.480 0.001 0.000 0.299 92 M C 0.442 176.824 176.300 0.137 0.000 0.960 92 M CA 0.443 55.849 55.300 0.178 0.000 0.920 92 M CB 1.518 34.272 32.600 0.258 0.000 1.541 92 M HN 0.919 nan 8.290 nan 0.000 0.429 93 G N 2.962 111.823 108.800 0.102 0.000 4.492 93 G HA2 -0.196 3.765 3.960 0.001 0.000 0.265 93 G HA3 -0.196 3.765 3.960 0.001 0.000 0.265 93 G C -0.486 174.461 174.900 0.079 0.000 1.702 93 G CA 0.348 45.496 45.100 0.081 0.000 1.266 93 G HN 1.193 nan 8.290 nan 0.000 0.643 94 Q N -0.716 119.134 119.800 0.082 0.000 2.590 94 Q HA 0.742 5.083 4.340 0.001 0.000 0.295 94 Q C -1.042 175.000 176.000 0.070 0.000 0.973 94 Q CA -0.476 55.374 55.803 0.077 0.000 0.768 94 Q CB 2.039 30.824 28.738 0.078 0.000 1.479 94 Q HN 2.109 nan 8.270 nan 0.000 0.419 95 A N 0.527 123.378 122.820 0.052 0.000 2.768 95 A HA 0.734 5.054 4.320 0.001 0.000 0.298 95 A C -1.165 176.417 177.584 -0.003 0.000 1.159 95 A CA 0.030 52.089 52.037 0.035 0.000 0.783 95 A CB 0.722 19.745 19.000 0.039 0.000 1.333 95 A HN 0.883 nan 8.150 nan 0.000 0.412 96 A N 1.603 124.406 122.820 -0.028 0.000 2.325 96 A HA 0.878 5.199 4.320 0.001 0.000 0.333 96 A C 1.108 178.600 177.584 -0.154 0.000 1.155 96 A CA 0.381 52.348 52.037 -0.116 0.000 0.814 96 A CB 0.214 19.141 19.000 -0.121 0.000 1.206 96 A HN 2.423 nan 8.150 nan 0.000 0.482 97 S N 1.093 116.620 115.700 -0.289 0.000 4.137 97 S HA -0.420 4.051 4.470 0.001 0.000 0.541 97 S C 1.398 175.977 174.600 -0.036 0.000 1.855 97 S CA 2.078 60.111 58.200 -0.279 0.000 4.197 97 S CB -1.470 61.474 63.200 -0.428 0.000 0.627 97 S HN 1.804 nan 8.310 nan 0.000 0.490 98 M N 3.537 123.134 119.600 -0.004 0.000 2.202 98 M HA 0.111 4.591 4.480 0.001 0.000 0.262 98 M C 2.101 178.473 176.300 0.121 0.000 1.063 98 M CA 2.359 57.701 55.300 0.070 0.000 1.097 98 M CB -1.515 31.101 32.600 0.026 0.000 1.382 98 M HN 0.710 nan 8.290 nan 0.000 0.413 99 G N -0.888 107.949 108.800 0.061 0.000 2.418 99 G HA2 -0.101 3.859 3.960 0.001 0.000 0.217 99 G HA3 -0.101 3.859 3.960 0.001 0.000 0.217 99 G C 1.542 176.482 174.900 0.067 0.000 1.158 99 G CA 0.951 46.091 45.100 0.066 0.000 0.771 99 G HN 0.657 nan 8.290 nan 0.000 0.545 100 A N 0.230 123.079 122.820 0.049 0.000 1.930 100 A HA 0.131 4.451 4.320 0.001 0.000 0.217 100 A C 2.152 179.772 177.584 0.060 0.000 1.175 100 A CA 1.386 53.443 52.037 0.033 0.000 0.627 100 A CB -0.526 18.472 19.000 -0.003 0.000 0.815 100 A HN 0.369 nan 8.150 nan 0.000 0.443 101 F N 0.527 120.458 119.950 -0.032 0.000 2.161 101 F HA -0.132 4.395 4.527 0.001 0.000 0.300 101 F C 1.794 177.585 175.800 -0.016 0.000 1.089 101 F CA 1.679 59.664 58.000 -0.026 0.000 1.282 101 F CB -0.101 38.881 39.000 -0.030 0.000 1.010 101 F HN 0.136 nan 8.300 nan 0.000 0.485 102 L N -0.783 120.508 121.223 0.113 0.000 2.240 102 L HA -0.109 4.231 4.340 0.001 0.000 0.211 102 L C 2.214 179.047 176.870 -0.062 0.000 1.106 102 L CA 0.233 55.098 54.840 0.042 0.000 0.793 102 L CB -0.556 41.575 42.059 0.119 0.000 0.927 102 L HN 0.237 nan 8.230 nan 0.000 0.446 103 L N -0.526 120.668 121.223 -0.048 0.000 2.056 103 L HA -0.180 4.161 4.340 0.001 0.000 0.207 103 L C 2.519 179.311 176.870 -0.130 0.000 1.078 103 L CA 2.131 56.933 54.840 -0.064 0.000 0.749 103 L CB -0.672 41.373 42.059 -0.024 0.000 0.901 103 L HN 0.117 nan 8.230 nan 0.000 0.433 104 T N -1.086 113.366 114.554 -0.171 0.000 2.951 104 T HA -0.043 4.307 4.350 0.001 0.000 0.268 104 T C 1.718 176.204 174.700 -0.357 0.000 1.073 104 T CA 0.910 62.889 62.100 -0.201 0.000 1.134 104 T CB -0.299 68.475 68.868 -0.157 0.000 0.884 104 T HN 0.485 nan 8.240 nan 0.000 0.479 105 A N 0.619 123.135 122.820 -0.508 0.000 2.259 105 A HA 0.377 4.697 4.320 0.001 0.000 0.212 105 A C 1.360 178.742 177.584 -0.338 0.000 1.178 105 A CA 0.677 52.326 52.037 -0.647 0.000 0.734 105 A CB -1.054 17.708 19.000 -0.397 0.000 0.774 105 A HN 0.591 nan 8.150 nan 0.000 0.481 106 G N -1.417 107.243 108.800 -0.233 0.000 2.651 106 G HA2 0.456 4.416 3.960 0.001 0.000 0.260 106 G HA3 0.456 4.416 3.960 0.001 0.000 0.260 106 G C 0.336 175.151 174.900 -0.141 0.000 1.216 106 G CA -0.008 44.986 45.100 -0.175 0.000 0.913 106 G HN 0.839 nan 8.290 nan 0.000 0.535 107 A N 0.390 123.129 122.820 -0.134 0.000 2.476 107 A HA 0.406 4.727 4.320 0.001 0.000 0.275 107 A C 0.796 178.311 177.584 -0.114 0.000 1.133 107 A CA -0.129 51.844 52.037 -0.106 0.000 0.797 107 A CB -0.096 18.843 19.000 -0.101 0.000 1.081 107 A HN 0.686 nan 8.150 nan 0.000 0.510 108 K N 2.549 122.904 120.400 -0.075 0.000 2.569 108 K HA 0.196 4.516 4.320 0.001 0.000 0.280 108 K C 1.390 177.937 176.600 -0.089 0.000 0.984 108 K CA 1.854 58.097 56.287 -0.073 0.000 1.064 108 K CB -0.190 32.286 32.500 -0.040 0.000 0.866 108 K HN 1.750 nan 8.250 nan 0.000 0.492 109 G N 3.612 112.346 108.800 -0.109 0.000 2.253 109 G HA2 -0.321 3.640 3.960 0.001 0.000 0.251 109 G HA3 -0.321 3.640 3.960 0.001 0.000 0.251 109 G C 0.391 175.195 174.900 -0.160 0.000 0.998 109 G CA 0.628 45.679 45.100 -0.082 0.000 0.621 109 G HN 0.614 nan 8.290 nan 0.000 0.524 110 K N 0.098 120.313 120.400 -0.309 0.000 2.564 110 K HA 0.261 4.581 4.320 0.001 0.000 0.205 110 K C 0.509 176.504 176.600 -1.008 0.000 1.053 110 K CA -0.386 55.590 56.287 -0.518 0.000 1.072 110 K CB 0.771 33.192 32.500 -0.132 0.000 0.822 110 K HN 0.264 nan 8.250 nan 0.000 0.497 111 R N 0.937 120.864 120.500 -0.955 0.000 2.255 111 R HA 0.389 4.730 4.340 0.001 0.000 0.326 111 R C -0.897 174.903 176.300 -0.833 0.000 0.986 111 R CA -0.342 55.345 56.100 -0.689 0.000 0.847 111 R CB 0.539 30.643 30.300 -0.327 0.000 1.111 111 R HN -0.117 nan 8.270 nan 0.000 0.452 112 F N 0.660 120.594 119.950 -0.028 0.000 2.593 112 F HA 0.501 5.028 4.527 0.001 0.000 0.320 112 F C -0.072 175.718 175.800 -0.017 0.000 1.060 112 F CA -1.142 56.844 58.000 -0.023 0.000 0.940 112 F CB 1.559 40.534 39.000 -0.042 0.000 1.268 112 F HN 0.333 nan 8.300 nan 0.000 0.475 113 C N 2.993 122.426 119.300 0.221 0.000 2.498 113 C HA 0.635 5.095 4.460 0.001 0.000 0.316 113 C C -0.521 174.541 174.990 0.120 0.000 1.209 113 C CA -0.791 58.307 59.018 0.133 0.000 1.518 113 C CB 0.960 28.761 27.740 0.102 0.000 2.147 113 C HN 0.519 nan 8.230 nan 0.000 0.483 114 L N 5.178 126.463 121.223 0.103 0.000 2.452 114 L HA 0.250 4.590 4.340 0.001 0.000 0.267 114 L C -1.049 175.865 176.870 0.073 0.000 1.188 114 L CA -1.218 53.673 54.840 0.086 0.000 0.821 114 L CB 0.323 42.441 42.059 0.098 0.000 1.102 114 L HN 0.462 nan 8.230 nan 0.000 0.470 115 P HA -0.183 nan 4.420 nan 0.000 0.218 115 P C 0.440 177.769 177.300 0.047 0.000 1.154 115 P CA 1.706 64.835 63.100 0.049 0.000 0.872 115 P CB 0.241 31.964 31.700 0.039 0.000 0.790 116 N N -2.096 116.633 118.700 0.047 0.000 2.235 116 N HA 0.094 4.835 4.740 0.001 0.000 0.209 116 N C -0.420 175.120 175.510 0.049 0.000 1.122 116 N CA -0.101 52.974 53.050 0.042 0.000 0.845 116 N CB 0.083 38.590 38.487 0.032 0.000 1.004 116 N HN 0.013 nan 8.380 nan 0.000 0.499 117 S N 1.109 116.846 115.700 0.062 0.000 2.572 117 S HA 0.280 4.751 4.470 0.001 0.000 0.279 117 S C 0.296 174.937 174.600 0.068 0.000 1.341 117 S CA -0.289 57.953 58.200 0.070 0.000 1.043 117 S CB 0.834 64.083 63.200 0.081 0.000 0.887 117 S HN 0.153 nan 8.310 nan 0.000 0.516 118 R N 1.094 121.640 120.500 0.078 0.000 2.589 118 R HA 0.676 5.016 4.340 0.001 0.000 0.293 118 R C -0.999 175.361 176.300 0.100 0.000 0.963 118 R CA -0.771 55.389 56.100 0.100 0.000 0.905 118 R CB 1.068 31.443 30.300 0.126 0.000 1.144 118 R HN 0.422 nan 8.270 nan 0.000 0.459 119 V N 2.974 122.943 119.914 0.092 0.000 2.769 119 V HA 0.591 4.711 4.120 0.001 0.000 0.312 119 V C -0.001 176.084 176.094 -0.015 0.000 1.061 119 V CA -0.814 61.504 62.300 0.031 0.000 0.931 119 V CB 2.231 34.056 31.823 0.003 0.000 1.010 119 V HN 0.608 nan 8.190 nan 0.000 0.433 120 M N 5.965 125.488 119.600 -0.128 0.000 2.324 120 M HA 0.647 5.127 4.480 0.001 0.000 0.288 120 M C -1.872 174.247 176.300 -0.301 0.000 1.097 120 M CA -0.504 54.596 55.300 -0.334 0.000 0.928 120 M CB 2.044 34.266 32.600 -0.629 0.000 1.648 120 M HN 0.829 nan 8.290 nan 0.000 0.460 121 I N 2.013 122.417 120.570 -0.277 0.000 2.646 121 I HA 0.790 4.960 4.170 0.001 0.000 0.299 121 I C -1.158 174.903 176.117 -0.093 0.000 1.036 121 I CA -0.400 60.801 61.300 -0.165 0.000 1.074 121 I CB 2.370 40.321 38.000 -0.082 0.000 1.258 121 I HN 0.908 nan 8.210 nan 0.000 0.430 122 H N 2.324 121.341 119.070 -0.089 0.000 2.967 122 H HA 0.362 4.918 4.556 0.001 0.000 0.318 122 H C -1.775 173.518 175.328 -0.057 0.000 1.375 122 H CA -1.212 54.788 56.048 -0.081 0.000 1.132 122 H CB 1.255 30.955 29.762 -0.103 0.000 1.848 122 H HN 0.843 nan 8.280 nan 0.000 0.524 123 Q N 0.780 120.574 119.800 -0.010 0.000 2.382 123 Q HA 0.439 4.780 4.340 0.001 0.000 0.229 123 Q C -2.543 173.306 176.000 -0.252 0.000 1.006 123 Q CA -1.779 53.970 55.803 -0.090 0.000 0.916 123 Q CB 0.530 29.215 28.738 -0.087 0.000 1.235 123 Q HN 0.341 nan 8.270 nan 0.000 0.512 124 P HA 0.032 nan 4.420 nan 0.000 0.267 124 P C -1.076 176.114 177.300 -0.184 0.000 1.200 124 P CA 0.285 63.290 63.100 -0.157 0.000 0.772 124 P CB 0.463 32.098 31.700 -0.109 0.000 0.855 125 L N 1.630 122.762 121.223 -0.151 0.000 2.313 125 L HA 0.922 5.262 4.340 0.001 0.000 0.268 125 L C 0.824 177.660 176.870 -0.057 0.000 1.010 125 L CA -0.335 54.436 54.840 -0.115 0.000 0.814 125 L CB 2.032 44.028 42.059 -0.106 0.000 1.304 125 L HN 0.521 nan 8.230 nan 0.000 0.441 126 G N -0.659 108.121 108.800 -0.034 0.000 2.441 126 G HA2 0.598 4.559 3.960 0.001 0.000 0.294 126 G HA3 0.598 4.559 3.960 0.001 0.000 0.294 126 G C -1.616 173.290 174.900 0.009 0.000 1.393 126 G CA -0.061 45.035 45.100 -0.007 0.000 0.796 126 G HN 0.863 nan 8.290 nan 0.000 0.494 127 G N -1.291 107.528 108.800 0.031 0.000 2.682 127 G HA2 0.617 4.577 3.960 0.001 0.000 0.300 127 G HA3 0.617 4.577 3.960 0.001 0.000 0.300 127 G C -2.090 172.858 174.900 0.081 0.000 1.396 127 G CA -0.387 44.737 45.100 0.041 0.000 1.104 127 G HN 1.188 nan 8.290 nan 0.000 0.587 128 Y N 1.083 121.333 120.300 -0.083 0.000 2.602 128 Y HA 0.785 5.336 4.550 0.001 0.000 0.342 128 Y C -0.724 175.114 175.900 -0.103 0.000 1.029 128 Y CA -0.946 57.066 58.100 -0.145 0.000 1.080 128 Y CB 2.373 40.683 38.460 -0.249 0.000 1.284 128 Y HN 0.434 nan 8.280 nan 0.000 0.485 129 Q N 2.053 121.346 119.800 -0.844 0.000 2.305 129 Q HA 0.664 5.005 4.340 0.001 0.000 0.271 129 Q C -0.708 174.730 176.000 -0.937 0.000 1.046 129 Q CA -0.279 55.156 55.803 -0.614 0.000 0.798 129 Q CB 2.091 30.582 28.738 -0.413 0.000 1.286 129 Q HN 1.064 nan 8.270 nan 0.000 0.435 130 G N 1.241 109.783 108.800 -0.431 0.000 2.351 130 G HA2 0.020 3.980 3.960 0.001 0.000 0.279 130 G HA3 0.020 3.980 3.960 0.001 0.000 0.279 130 G C -1.373 173.514 174.900 -0.022 0.000 1.297 130 G CA -0.885 44.070 45.100 -0.241 0.000 0.886 130 G HN 0.394 nan 8.290 nan 0.000 0.493 131 Q N -0.094 119.741 119.800 0.059 0.000 2.392 131 Q HA 0.453 4.794 4.340 0.001 0.000 0.262 131 Q C 1.648 177.710 176.000 0.104 0.000 1.003 131 Q CA 0.214 56.058 55.803 0.069 0.000 0.888 131 Q CB 1.521 30.301 28.738 0.070 0.000 1.260 131 Q HN 0.904 nan 8.270 nan 0.000 0.435 132 A N 2.336 125.197 122.820 0.068 0.000 1.948 132 A HA -0.201 4.120 4.320 0.001 0.000 0.220 132 A C 1.971 179.599 177.584 0.073 0.000 1.177 132 A CA 2.222 54.300 52.037 0.067 0.000 0.636 132 A CB -0.580 18.444 19.000 0.040 0.000 0.815 132 A HN 0.837 nan 8.150 nan 0.000 0.449 133 T N 0.204 114.798 114.554 0.066 0.000 2.788 133 T HA -0.111 4.239 4.350 0.001 0.000 0.268 133 T C 1.341 176.085 174.700 0.073 0.000 1.044 133 T CA 1.506 63.639 62.100 0.054 0.000 1.139 133 T CB -0.344 68.550 68.868 0.044 0.000 0.867 133 T HN 0.502 nan 8.240 nan 0.000 0.454 134 D N 0.631 121.111 120.400 0.134 0.000 2.234 134 D HA 0.111 4.752 4.640 0.001 0.000 0.205 134 D C 2.008 178.418 176.300 0.184 0.000 0.962 134 D CA 0.402 54.513 54.000 0.186 0.000 0.855 134 D CB -0.167 40.837 40.800 0.340 0.000 0.951 134 D HN 0.367 nan 8.370 nan 0.000 0.500 135 I N 0.953 121.655 120.570 0.220 0.000 2.252 135 I HA -0.217 3.953 4.170 0.001 0.000 0.245 135 I C 2.482 178.655 176.117 0.093 0.000 1.102 135 I CA 0.978 62.399 61.300 0.202 0.000 1.385 135 I CB -0.049 38.057 38.000 0.176 0.000 1.064 135 I HN -0.053 nan 8.210 nan 0.000 0.414 136 E N 1.516 121.750 120.200 0.057 0.000 2.077 136 E HA -0.234 4.117 4.350 0.001 0.000 0.193 136 E C 2.282 178.871 176.600 -0.019 0.000 0.989 136 E CA 1.407 57.818 56.400 0.018 0.000 0.800 136 E CB -0.044 29.664 29.700 0.012 0.000 0.746 136 E HN 0.432 nan 8.360 nan 0.000 0.452 137 I N 0.651 121.194 120.570 -0.045 0.000 2.163 137 I HA -0.299 3.871 4.170 0.001 0.000 0.243 137 I C 2.414 178.390 176.117 -0.235 0.000 1.085 137 I CA 1.315 62.530 61.300 -0.142 0.000 1.347 137 I CB -0.418 37.472 38.000 -0.182 0.000 1.044 137 I HN 0.298 nan 8.210 nan 0.000 0.408 138 H N 0.200 119.138 119.070 -0.220 0.000 2.457 138 H HA -0.009 4.547 4.556 0.001 0.000 0.294 138 H C 2.282 177.534 175.328 -0.127 0.000 1.064 138 H CA 1.303 57.205 56.048 -0.244 0.000 1.330 138 H CB 0.102 29.586 29.762 -0.465 0.000 1.395 138 H HN 0.378 nan 8.280 nan 0.000 0.541 139 A N 1.170 123.998 122.820 0.012 0.000 1.872 139 A HA -0.148 4.172 4.320 0.001 0.000 0.214 139 A C 2.466 180.034 177.584 -0.027 0.000 1.187 139 A CA 1.178 53.217 52.037 0.004 0.000 0.614 139 A CB -0.417 18.592 19.000 0.014 0.000 0.826 139 A HN 0.231 nan 8.150 nan 0.000 0.442 140 R N -0.432 120.041 120.500 -0.045 0.000 2.083 140 R HA -0.214 4.126 4.340 0.001 0.000 0.237 140 R C 2.224 178.484 176.300 -0.066 0.000 1.137 140 R CA 1.974 58.042 56.100 -0.053 0.000 0.951 140 R CB -0.237 30.025 30.300 -0.063 0.000 0.851 140 R HN 0.567 nan 8.270 nan 0.000 0.434 141 E N 0.703 120.845 120.200 -0.095 0.000 2.038 141 E HA -0.198 4.152 4.350 0.001 0.000 0.195 141 E C 1.807 178.365 176.600 -0.070 0.000 1.000 141 E CA 1.641 57.980 56.400 -0.101 0.000 0.803 141 E CB -0.391 29.214 29.700 -0.158 0.000 0.750 141 E HN 0.424 nan 8.360 nan 0.000 0.448 142 I N 0.040 120.578 120.570 -0.053 0.000 2.264 142 I HA -0.293 3.877 4.170 0.001 0.000 0.248 142 I C 2.005 178.094 176.117 -0.045 0.000 1.111 142 I CA 1.087 62.362 61.300 -0.041 0.000 1.382 142 I CB -0.028 37.958 38.000 -0.022 0.000 1.060 142 I HN 0.213 nan 8.210 nan 0.000 0.418 143 L N 0.302 121.501 121.223 -0.040 0.000 2.083 143 L HA -0.245 4.096 4.340 0.001 0.000 0.209 143 L C 2.511 179.357 176.870 -0.039 0.000 1.083 143 L CA 1.405 56.223 54.840 -0.036 0.000 0.752 143 L CB -0.638 41.403 42.059 -0.030 0.000 0.899 143 L HN 0.153 nan 8.230 nan 0.000 0.433 144 K N -0.297 120.077 120.400 -0.044 0.000 2.057 144 K HA -0.136 4.184 4.320 0.001 0.000 0.207 144 K C 2.077 178.648 176.600 -0.048 0.000 1.049 144 K CA 1.152 57.413 56.287 -0.043 0.000 0.931 144 K CB -0.263 32.208 32.500 -0.048 0.000 0.714 144 K HN 0.092 nan 8.250 nan 0.000 0.440 145 V N 1.975 121.853 119.914 -0.059 0.000 2.343 145 V HA -0.281 3.839 4.120 0.001 0.000 0.247 145 V C 2.398 178.444 176.094 -0.080 0.000 1.051 145 V CA 1.720 63.975 62.300 -0.075 0.000 1.036 145 V CB -0.397 31.377 31.823 -0.082 0.000 0.654 145 V HN 0.347 nan 8.190 nan 0.000 0.451 146 K N 0.138 120.499 120.400 -0.066 0.000 2.009 146 K HA -0.188 4.132 4.320 0.001 0.000 0.210 146 K C 2.187 178.764 176.600 -0.039 0.000 1.049 146 K CA 1.906 58.159 56.287 -0.058 0.000 0.929 146 K CB -0.747 31.725 32.500 -0.046 0.000 0.714 146 K HN 0.479 nan 8.250 nan 0.000 0.440 147 G N 1.183 109.965 108.800 -0.029 0.000 2.446 147 G HA2 -0.322 3.638 3.960 0.001 0.000 0.217 147 G HA3 -0.322 3.638 3.960 0.001 0.000 0.217 147 G C 1.608 176.504 174.900 -0.008 0.000 1.168 147 G CA 1.124 46.216 45.100 -0.014 0.000 0.771 147 G HN 0.274 nan 8.290 nan 0.000 0.551 148 R N 0.015 120.502 120.500 -0.021 0.000 2.091 148 R HA 0.015 4.355 4.340 0.001 0.000 0.238 148 R C 2.599 178.897 176.300 -0.004 0.000 1.136 148 R CA 1.390 57.481 56.100 -0.015 0.000 0.959 148 R CB -0.521 29.758 30.300 -0.035 0.000 0.856 148 R HN 0.292 nan 8.270 nan 0.000 0.437 149 M N 0.545 120.118 119.600 -0.046 0.000 2.132 149 M HA -0.092 4.388 4.480 0.001 0.000 0.263 149 M C 1.561 177.916 176.300 0.092 0.000 1.065 149 M CA 1.467 56.731 55.300 -0.059 0.000 1.122 149 M CB -1.145 31.328 32.600 -0.211 0.000 1.365 149 M HN 0.132 nan 8.290 nan 0.000 0.411 150 N N 0.622 119.358 118.700 0.060 0.000 2.106 150 N HA -0.123 4.617 4.740 0.001 0.000 0.188 150 N C 1.642 177.214 175.510 0.105 0.000 1.029 150 N CA 1.123 54.228 53.050 0.092 0.000 0.848 150 N CB -0.349 38.171 38.487 0.055 0.000 1.007 150 N HN 0.468 nan 8.380 nan 0.000 0.423 151 E N 0.891 121.135 120.200 0.073 0.000 2.048 151 E HA -0.176 4.175 4.350 0.001 0.000 0.202 151 E C 2.094 178.747 176.600 0.088 0.000 1.021 151 E CA 0.997 57.434 56.400 0.061 0.000 0.825 151 E CB -0.308 29.416 29.700 0.040 0.000 0.756 151 E HN 0.291 nan 8.360 nan 0.000 0.454 152 L N 0.125 121.430 121.223 0.137 0.000 2.079 152 L HA -0.201 4.139 4.340 0.001 0.000 0.210 152 L C 2.713 179.733 176.870 0.251 0.000 1.081 152 L CA 0.973 55.928 54.840 0.192 0.000 0.752 152 L CB -0.291 41.926 42.059 0.263 0.000 0.896 152 L HN 0.236 nan 8.230 nan 0.000 0.433 153 M N -0.325 119.447 119.600 0.286 0.000 2.132 153 M HA -0.155 4.325 4.480 0.001 0.000 0.263 153 M C 2.357 178.756 176.300 0.164 0.000 1.065 153 M CA 1.843 57.287 55.300 0.240 0.000 1.122 153 M CB -0.093 32.677 32.600 0.283 0.000 1.365 153 M HN 0.224 nan 8.290 nan 0.000 0.411 154 A N 0.271 123.160 122.820 0.115 0.000 1.940 154 A HA -0.168 4.152 4.320 0.001 0.000 0.219 154 A C 2.003 179.593 177.584 0.010 0.000 1.176 154 A CA 1.642 53.711 52.037 0.054 0.000 0.631 154 A CB -1.022 18.000 19.000 0.037 0.000 0.814 154 A HN 0.594 nan 8.150 nan 0.000 0.446 155 L N -0.405 120.808 121.223 -0.017 0.000 1.970 155 L HA -0.196 4.145 4.340 0.001 0.000 0.212 155 L C 2.244 179.009 176.870 -0.174 0.000 1.071 155 L CA 2.701 57.461 54.840 -0.134 0.000 0.751 155 L CB -0.923 40.992 42.059 -0.241 0.000 0.889 155 L HN 0.557 nan 8.230 nan 0.000 0.432 156 H N -1.603 117.457 119.070 -0.016 0.000 2.524 156 H HA -0.025 4.532 4.556 0.000 0.000 0.282 156 H C 1.928 177.233 175.328 -0.038 0.000 1.016 156 H CA 1.422 57.447 56.048 -0.039 0.000 1.270 156 H CB -0.343 29.378 29.762 -0.069 0.000 1.394 156 H HN 0.571 nan 8.280 nan 0.000 0.568 157 T N -4.553 110.047 114.554 0.076 0.000 3.037 157 T HA 0.238 4.588 4.350 0.001 0.000 0.252 157 T C 1.978 176.644 174.700 -0.056 0.000 1.073 157 T CA 0.414 62.525 62.100 0.018 0.000 1.091 157 T CB 0.163 69.050 68.868 0.032 0.000 0.935 157 T HN 0.477 nan 8.240 nan 0.000 0.488 158 G N 1.267 110.037 108.800 -0.050 0.000 2.159 158 G HA2 -0.215 3.746 3.960 0.001 0.000 0.256 158 G HA3 -0.215 3.746 3.960 0.001 0.000 0.256 158 G C -0.033 174.815 174.900 -0.086 0.000 0.977 158 G CA -0.040 45.020 45.100 -0.067 0.000 0.652 158 G HN 0.627 nan 8.290 nan 0.000 0.531 159 Q N 0.755 120.495 119.800 -0.101 0.000 2.260 159 Q HA 0.538 4.878 4.340 0.001 0.000 0.238 159 Q C 0.888 176.858 176.000 -0.049 0.000 0.948 159 Q CA 0.353 56.087 55.803 -0.114 0.000 0.895 159 Q CB 1.429 30.074 28.738 -0.155 0.000 1.218 159 Q HN 0.788 nan 8.270 nan 0.000 0.470 160 S N 0.264 115.942 115.700 -0.038 0.000 2.580 160 S HA 0.080 4.550 4.470 0.001 0.000 0.274 160 S C 1.026 175.630 174.600 0.007 0.000 1.329 160 S CA -0.668 57.523 58.200 -0.014 0.000 1.036 160 S CB 0.651 63.845 63.200 -0.011 0.000 0.919 160 S HN 0.609 nan 8.310 nan 0.000 0.515 161 L N 1.696 122.926 121.223 0.012 0.000 2.079 161 L HA -0.070 4.270 4.340 0.001 0.000 0.210 161 L C 2.046 178.933 176.870 0.027 0.000 1.081 161 L CA 1.997 56.852 54.840 0.024 0.000 0.752 161 L CB -1.132 40.938 42.059 0.017 0.000 0.896 161 L HN 0.848 nan 8.230 nan 0.000 0.433 162 E N -1.183 119.029 120.200 0.020 0.000 2.208 162 E HA -0.194 4.156 4.350 0.001 0.000 0.193 162 E C 2.032 178.651 176.600 0.032 0.000 0.988 162 E CA 0.861 57.275 56.400 0.022 0.000 0.828 162 E CB -0.330 29.379 29.700 0.015 0.000 0.763 162 E HN 0.518 nan 8.360 nan 0.000 0.478 163 Q N 0.687 120.508 119.800 0.034 0.000 2.016 163 Q HA -0.103 4.238 4.340 0.001 0.000 0.200 163 Q C 1.904 177.954 176.000 0.084 0.000 0.978 163 Q CA 1.339 57.172 55.803 0.049 0.000 0.833 163 Q CB -0.131 28.624 28.738 0.028 0.000 0.895 163 Q HN 0.224 nan 8.270 nan 0.000 0.427 164 I N 0.871 121.494 120.570 0.089 0.000 2.179 164 I HA -0.239 3.931 4.170 0.001 0.000 0.242 164 I C 2.083 178.251 176.117 0.084 0.000 1.088 164 I CA 1.637 63.008 61.300 0.118 0.000 1.357 164 I CB -1.434 36.636 38.000 0.117 0.000 1.051 164 I HN 0.390 nan 8.210 nan 0.000 0.409 165 E N 0.407 120.642 120.200 0.059 0.000 2.097 165 E HA -0.272 4.078 4.350 0.001 0.000 0.196 165 E C 2.360 178.983 176.600 0.038 0.000 1.000 165 E CA 1.391 57.815 56.400 0.040 0.000 0.804 165 E CB -0.225 29.491 29.700 0.028 0.000 0.740 165 E HN 0.386 nan 8.360 nan 0.000 0.454 166 R N 0.808 121.335 120.500 0.044 0.000 2.070 166 R HA -0.155 4.185 4.340 0.001 0.000 0.233 166 R C 1.312 177.641 176.300 0.048 0.000 1.137 166 R CA 1.881 58.006 56.100 0.042 0.000 0.945 166 R CB 0.046 30.373 30.300 0.046 0.000 0.845 166 R HN 0.057 nan 8.270 nan 0.000 0.430 167 D N -0.964 119.478 120.400 0.069 0.000 2.363 167 D HA -0.064 4.577 4.640 0.001 0.000 0.220 167 D C 1.179 177.506 176.300 0.044 0.000 0.994 167 D CA 1.260 55.301 54.000 0.068 0.000 0.890 167 D CB 0.389 41.260 40.800 0.119 0.000 0.906 167 D HN 0.444 nan 8.370 nan 0.000 0.530 168 T N -3.358 111.222 114.554 0.044 0.000 3.044 168 T HA 0.134 4.485 4.350 0.001 0.000 0.260 168 T C 1.518 176.229 174.700 0.019 0.000 1.019 168 T CA -0.227 61.895 62.100 0.036 0.000 0.921 168 T CB 0.546 69.445 68.868 0.051 0.000 1.053 168 T HN -0.281 nan 8.240 nan 0.000 0.533 169 E N 2.245 122.453 120.200 0.014 0.000 2.130 169 E HA -0.019 4.331 4.350 0.001 0.000 0.196 169 E C 0.674 177.271 176.600 -0.005 0.000 0.998 169 E CA 1.195 57.596 56.400 0.001 0.000 0.806 169 E CB 0.106 29.810 29.700 0.008 0.000 0.738 169 E HN 0.656 nan 8.360 nan 0.000 0.459 170 R N 0.174 120.678 120.500 0.007 0.000 2.771 170 R HA 0.291 4.631 4.340 0.001 0.000 0.274 170 R C -1.025 175.282 176.300 0.012 0.000 0.987 170 R CA -1.007 55.099 56.100 0.009 0.000 0.908 170 R CB 0.923 31.233 30.300 0.017 0.000 1.213 170 R HN -0.115 nan 8.270 nan 0.000 0.468 171 D N 1.809 122.217 120.400 0.012 0.000 2.648 171 D HA -0.063 4.577 4.640 0.001 0.000 0.229 171 D C -0.063 176.179 176.300 -0.097 0.000 1.119 171 D CA 0.895 54.862 54.000 -0.056 0.000 0.850 171 D CB 0.466 41.218 40.800 -0.080 0.000 1.169 171 D HN 0.230 nan 8.370 nan 0.000 0.489 172 R N 2.159 122.543 120.500 -0.194 0.000 2.502 172 R HA 0.425 4.766 4.340 0.001 0.000 0.300 172 R C -1.651 174.502 176.300 -0.244 0.000 0.984 172 R CA -0.542 55.477 56.100 -0.134 0.000 0.882 172 R CB 0.419 30.655 30.300 -0.107 0.000 1.180 172 R HN 0.163 nan 8.270 nan 0.000 0.444 173 F N 4.388 124.307 119.950 -0.052 0.000 2.403 173 F HA 0.625 5.152 4.527 0.000 0.000 0.326 173 F C -0.503 175.256 175.800 -0.068 0.000 1.081 173 F CA -0.571 57.397 58.000 -0.053 0.000 1.041 173 F CB 1.363 40.346 39.000 -0.029 0.000 1.234 173 F HN 0.255 nan 8.300 nan 0.000 0.503 174 L N 0.879 122.190 121.223 0.148 0.000 2.513 174 L HA 0.394 4.734 4.340 0.001 0.000 0.261 174 L C -0.357 176.555 176.870 0.071 0.000 0.945 174 L CA -0.642 54.233 54.840 0.057 0.000 0.848 174 L CB 2.014 44.048 42.059 -0.041 0.000 1.334 174 L HN 0.595 nan 8.230 nan 0.000 0.407 175 S N 0.654 116.388 115.700 0.058 0.000 2.645 175 S HA 0.650 5.120 4.470 0.001 0.000 0.266 175 S C 1.320 175.953 174.600 0.055 0.000 1.258 175 S CA -0.064 58.168 58.200 0.053 0.000 0.990 175 S CB 1.336 64.561 63.200 0.042 0.000 0.967 175 S HN 0.806 nan 8.310 nan 0.000 0.556 176 A N 1.861 124.715 122.820 0.056 0.000 1.873 176 A HA -0.012 4.309 4.320 0.001 0.000 0.218 176 A C 0.078 177.702 177.584 0.066 0.000 1.193 176 A CA 1.711 53.786 52.037 0.064 0.000 0.629 176 A CB -2.223 16.817 19.000 0.065 0.000 0.826 176 A HN 0.803 nan 8.150 nan 0.000 0.447 177 P HA -0.193 nan 4.420 nan 0.000 0.215 177 P C 0.954 178.298 177.300 0.072 0.000 1.153 177 P CA 1.639 64.776 63.100 0.062 0.000 0.853 177 P CB -0.265 31.466 31.700 0.051 0.000 0.788 178 E N -0.111 120.131 120.200 0.071 0.000 2.204 178 E HA -0.076 4.274 4.350 0.001 0.000 0.194 178 E C 2.209 178.878 176.600 0.115 0.000 0.989 178 E CA 0.988 57.440 56.400 0.087 0.000 0.824 178 E CB -0.425 29.313 29.700 0.064 0.000 0.756 178 E HN 0.213 nan 8.360 nan 0.000 0.477 179 A N 1.024 123.898 122.820 0.089 0.000 1.897 179 A HA -0.096 4.224 4.320 0.001 0.000 0.215 179 A C 2.489 180.154 177.584 0.136 0.000 1.181 179 A CA 0.836 52.934 52.037 0.100 0.000 0.620 179 A CB -0.565 18.473 19.000 0.063 0.000 0.821 179 A HN 0.107 nan 8.150 nan 0.000 0.443 180 V N 0.193 120.169 119.914 0.103 0.000 2.261 180 V HA -0.253 3.868 4.120 0.001 0.000 0.246 180 V C 2.541 178.690 176.094 0.091 0.000 1.047 180 V CA 2.322 64.675 62.300 0.088 0.000 1.015 180 V CB -0.554 31.316 31.823 0.080 0.000 0.642 180 V HN 0.797 nan 8.190 nan 0.000 0.446 181 E N -1.370 118.890 120.200 0.100 0.000 2.338 181 E HA -0.248 4.102 4.350 0.001 0.000 0.197 181 E C 1.975 178.640 176.600 0.109 0.000 1.007 181 E CA 1.045 57.497 56.400 0.088 0.000 0.849 181 E CB -0.074 29.677 29.700 0.084 0.000 0.774 181 E HN 0.755 nan 8.360 nan 0.000 0.506 182 Y N -0.477 119.836 120.300 0.023 0.000 2.448 182 Y HA 0.145 4.695 4.550 0.000 0.000 0.289 182 Y C 1.419 177.329 175.900 0.016 0.000 1.114 182 Y CA 1.424 59.536 58.100 0.021 0.000 1.235 182 Y CB 0.646 39.121 38.460 0.025 0.000 1.045 182 Y HN 0.155 nan 8.280 nan 0.000 0.554 183 G N -0.158 108.706 108.800 0.106 0.000 2.159 183 G HA2 -0.267 3.693 3.960 0.001 0.000 0.227 183 G HA3 -0.267 3.693 3.960 0.001 0.000 0.227 183 G C 0.828 175.783 174.900 0.092 0.000 0.986 183 G CA 0.365 45.489 45.100 0.040 0.000 0.651 183 G HN 0.399 nan 8.290 nan 0.000 0.523 184 L N -0.679 120.649 121.223 0.175 0.000 2.313 184 L HA 0.389 4.729 4.340 0.001 0.000 0.214 184 L C 1.102 177.988 176.870 0.027 0.000 1.119 184 L CA 0.799 55.709 54.840 0.116 0.000 0.809 184 L CB 0.271 42.403 42.059 0.122 0.000 0.933 184 L HN 0.224 nan 8.230 nan 0.000 0.449 185 V N -1.384 118.546 119.914 0.026 0.000 3.114 185 V HA 0.159 4.279 4.120 0.001 0.000 0.308 185 V C -0.197 175.886 176.094 -0.019 0.000 1.168 185 V CA -0.720 61.565 62.300 -0.026 0.000 1.015 185 V CB 2.432 34.259 31.823 0.007 0.000 1.050 185 V HN -0.005 nan 8.190 nan 0.000 0.433 186 D N 0.986 121.340 120.400 -0.076 0.000 2.201 186 D HA 0.089 4.730 4.640 0.001 0.000 0.209 186 D C 0.586 176.927 176.300 0.069 0.000 0.961 186 D CA 1.299 55.283 54.000 -0.026 0.000 0.861 186 D CB 0.758 41.503 40.800 -0.091 0.000 0.997 186 D HN 0.647 nan 8.370 nan 0.000 0.486 187 S N -0.570 115.224 115.700 0.156 0.000 2.643 187 S HA 0.523 4.993 4.470 0.001 0.000 0.270 187 S C -1.134 173.619 174.600 0.255 0.000 1.166 187 S CA -0.905 57.419 58.200 0.208 0.000 0.815 187 S CB 1.369 64.710 63.200 0.234 0.000 1.139 187 S HN -0.089 nan 8.310 nan 0.000 0.472 188 I N 1.200 121.865 120.570 0.159 0.000 2.385 188 I HA 0.435 4.606 4.170 0.001 0.000 0.294 188 I C -0.343 175.812 176.117 0.064 0.000 0.988 188 I CA -0.471 60.901 61.300 0.119 0.000 1.265 188 I CB 1.132 39.179 38.000 0.079 0.000 1.388 188 I HN 0.589 nan 8.210 nan 0.000 0.480 189 L N 5.639 126.878 121.223 0.027 0.000 2.292 189 L HA 0.429 4.770 4.340 0.001 0.000 0.284 189 L C 0.504 177.369 176.870 -0.008 0.000 1.065 189 L CA 0.250 55.046 54.840 -0.073 0.000 0.806 189 L CB 1.252 43.237 42.059 -0.124 0.000 1.175 189 L HN 0.822 nan 8.230 nan 0.000 0.431 190 T N -0.664 113.893 114.554 0.005 0.000 3.340 190 T HA -0.012 4.338 4.350 0.001 0.000 0.272 190 T C 0.576 175.314 174.700 0.064 0.000 0.965 190 T CA -0.187 61.931 62.100 0.031 0.000 1.040 190 T CB -0.108 68.773 68.868 0.021 0.000 1.183 190 T HN 0.624 nan 8.240 nan 0.000 0.478 191 H N 3.600 122.642 119.070 -0.047 0.000 1.668 191 H HA -0.189 4.367 4.556 0.001 0.000 0.334 191 H C 1.256 176.567 175.328 -0.028 0.000 0.820 191 H CA 0.516 56.538 56.048 -0.043 0.000 1.102 191 H CB -0.395 29.328 29.762 -0.064 0.000 1.531 191 H HN 0.367 nan 8.280 nan 0.000 0.283 192 R N 1.320 121.765 120.500 -0.092 0.000 2.401 192 R HA -0.138 4.203 4.340 0.001 0.000 0.198 192 R C 1.049 177.290 176.300 -0.098 0.000 0.980 192 R CA 1.362 57.417 56.100 -0.074 0.000 0.839 192 R CB -0.172 30.091 30.300 -0.062 0.000 0.717 192 R HN 0.710 nan 8.270 nan 0.000 0.464 193 N N 0.000 118.625 118.700 -0.124 0.000 1.763 193 N HA 0.000 4.740 4.740 0.001 0.000 0.220 193 N CA 0.000 52.993 53.050 -0.096 0.000 0.885 193 N CB 0.000 38.431 38.487 -0.093 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667