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 3ipx_1_A DATA FIRST_RESID 20 DATA SEQUENCE RIKKISIEGN IAAGKSTFVN ILKQLCEDWE VVPEPVARWC NVQSTXXXXX DATA SEQUENCE XXXXXXXNGG NVLQMMYEKP ERWSFTFQTY ACLSRIRAQL ASLNGKLKDA DATA SEQUENCE EKPVLFFERS VYSDRYIFAS NLYESECMNE TEWTIYQDWH DWMNNQFGQS DATA SEQUENCE LELDGIIYLQ ATPETCLHRI YLRGRNEEQG IPLEYLEKLH YKHESWLLHR DATA SEQUENCE TLKTNFDYLQ EVPILTLDVN EDFKDKYESL VEKVKEFLST L 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.279 176.300 -0.035 0.000 0.893 20 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 20 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 21 I N 3.469 124.016 120.570 -0.039 0.000 2.517 21 I HA 0.154 4.329 4.170 0.007 0.000 0.285 21 I C 0.141 176.191 176.117 -0.111 0.000 1.106 21 I CA -0.121 61.142 61.300 -0.061 0.000 1.402 21 I CB 0.602 38.574 38.000 -0.047 0.000 1.399 21 I HN 0.218 nan 8.210 nan 0.000 0.535 22 K N 6.954 127.264 120.400 -0.150 0.000 2.368 22 K HA 0.222 4.546 4.320 0.007 0.000 0.282 22 K C -0.474 175.925 176.600 -0.335 0.000 1.035 22 K CA -0.135 56.021 56.287 -0.219 0.000 0.973 22 K CB 0.666 33.022 32.500 -0.240 0.000 0.957 22 K HN 0.462 nan 8.250 nan 0.000 0.474 23 K N 3.717 123.915 120.400 -0.336 0.000 2.358 23 K HA 0.413 4.737 4.320 0.007 0.000 0.260 23 K C -0.702 175.633 176.600 -0.441 0.000 0.956 23 K CA -0.602 55.383 56.287 -0.503 0.000 0.834 23 K CB 1.248 33.482 32.500 -0.443 0.000 1.102 23 K HN 0.292 nan 8.250 nan 0.000 0.431 24 I N 2.410 122.643 120.570 -0.560 0.000 2.436 24 I HA 0.203 4.377 4.170 0.007 0.000 0.289 24 I C 0.201 176.260 176.117 -0.096 0.000 1.010 24 I CA -0.617 60.509 61.300 -0.289 0.000 1.098 24 I CB 1.448 39.205 38.000 -0.405 0.000 1.266 24 I HN 0.612 nan 8.210 nan 0.000 0.434 25 S N 7.059 122.825 115.700 0.110 0.000 2.565 25 S HA 0.789 5.263 4.470 0.007 0.000 0.290 25 S C -0.571 174.185 174.600 0.260 0.000 1.150 25 S CA -0.637 57.729 58.200 0.277 0.000 1.058 25 S CB 1.632 65.074 63.200 0.403 0.000 1.032 25 S HN 0.410 nan 8.310 nan 0.000 0.510 26 I N 2.806 123.550 120.570 0.289 0.000 2.355 26 I HA 0.451 4.625 4.170 0.007 0.000 0.288 26 I C -0.137 176.111 176.117 0.218 0.000 0.999 26 I CA -0.432 60.987 61.300 0.198 0.000 1.163 26 I CB 1.323 39.441 38.000 0.198 0.000 1.316 26 I HN 0.614 nan 8.210 nan 0.000 0.454 27 E N 4.612 124.930 120.200 0.196 0.000 2.277 27 E HA 0.855 5.209 4.350 0.007 0.000 0.266 27 E C -0.231 176.530 176.600 0.268 0.000 0.901 27 E CA -0.739 55.849 56.400 0.313 0.000 0.782 27 E CB 2.844 32.741 29.700 0.328 0.000 1.228 27 E HN 0.811 nan 8.360 nan 0.000 0.424 28 G N 1.306 110.229 108.800 0.206 0.000 2.328 28 G HA2 0.060 4.024 3.960 0.007 0.000 0.295 28 G HA3 0.060 4.024 3.960 0.007 0.000 0.295 28 G C -0.930 173.877 174.900 -0.155 0.000 1.413 28 G CA -0.860 44.208 45.100 -0.054 0.000 0.817 28 G HN 0.299 nan 8.290 nan 0.000 0.546 29 N N -0.715 117.896 118.700 -0.148 0.000 2.354 29 N HA 0.316 5.060 4.740 0.007 0.000 0.246 29 N C 0.855 176.480 175.510 0.190 0.000 1.285 29 N CA -0.477 52.602 53.050 0.049 0.000 0.925 29 N CB 0.470 38.995 38.487 0.063 0.000 1.174 29 N HN 0.442 nan 8.380 nan 0.000 0.478 30 I N 1.526 122.267 120.570 0.284 0.000 2.752 30 I HA -0.127 4.047 4.170 0.007 0.000 0.289 30 I C 1.307 177.526 176.117 0.170 0.000 1.197 30 I CA 0.519 61.986 61.300 0.277 0.000 1.432 30 I CB 0.029 38.225 38.000 0.327 0.000 1.359 30 I HN 0.701 nan 8.210 nan 0.000 0.571 31 A N 4.457 127.359 122.820 0.136 0.000 2.816 31 A HA -0.278 4.047 4.320 0.007 0.000 0.270 31 A C 1.743 179.365 177.584 0.063 0.000 1.413 31 A CA 1.072 53.159 52.037 0.083 0.000 0.866 31 A CB -1.857 17.186 19.000 0.072 0.000 1.032 31 A HN 1.057 nan 8.150 nan 0.000 0.642 32 A N -1.383 121.475 122.820 0.063 0.000 1.969 32 A HA 0.421 4.746 4.320 0.007 0.000 0.218 32 A C 2.461 180.056 177.584 0.019 0.000 1.169 32 A CA 2.062 54.117 52.037 0.029 0.000 0.635 32 A CB -0.392 18.610 19.000 0.002 0.000 0.810 32 A HN 2.700 nan 8.150 nan 0.000 0.445 33 G N -1.538 107.273 108.800 0.019 0.000 2.207 33 G HA2 -0.096 3.868 3.960 0.007 0.000 0.193 33 G HA3 -0.096 3.868 3.960 0.007 0.000 0.193 33 G C 0.585 175.492 174.900 0.011 0.000 1.050 33 G CA 0.403 45.496 45.100 -0.010 0.000 0.780 33 G HN 0.350 nan 8.290 nan 0.000 0.504 34 K N 0.403 120.830 120.400 0.045 0.000 2.057 34 K HA -0.002 4.323 4.320 0.007 0.000 0.207 34 K C 2.563 179.230 176.600 0.111 0.000 1.049 34 K CA 1.697 58.040 56.287 0.093 0.000 0.931 34 K CB -0.130 32.438 32.500 0.113 0.000 0.714 34 K HN 0.257 nan 8.250 nan 0.000 0.440 35 S N 0.163 115.891 115.700 0.047 0.000 2.406 35 S HA -0.086 4.388 4.470 0.007 0.000 0.228 35 S C 1.861 176.439 174.600 -0.037 0.000 1.020 35 S CA 1.371 59.581 58.200 0.016 0.000 0.965 35 S CB -0.190 63.004 63.200 -0.010 0.000 0.798 35 S HN 0.348 nan 8.310 nan 0.000 0.488 36 T N 1.542 116.028 114.554 -0.114 0.000 2.708 36 T HA -0.072 4.282 4.350 0.007 0.000 0.266 36 T C 1.430 175.948 174.700 -0.303 0.000 1.037 36 T CA 1.243 63.150 62.100 -0.322 0.000 1.146 36 T CB -0.426 68.123 68.868 -0.532 0.000 0.865 36 T HN 0.458 nan 8.240 nan 0.000 0.435 37 F N 1.547 121.347 119.950 -0.250 0.000 2.113 37 F HA -0.071 4.460 4.527 0.007 0.000 0.297 37 F C 2.337 178.149 175.800 0.021 0.000 1.103 37 F CA 0.730 58.742 58.000 0.020 0.000 1.248 37 F CB -0.569 38.481 39.000 0.083 0.000 0.999 37 F HN -0.133 nan 8.300 nan 0.000 0.475 38 V N 1.096 121.104 119.914 0.156 0.000 2.380 38 V HA -0.355 3.769 4.120 0.007 0.000 0.251 38 V C 2.001 178.069 176.094 -0.044 0.000 1.063 38 V CA 2.301 64.623 62.300 0.037 0.000 1.055 38 V CB -0.770 31.117 31.823 0.106 0.000 0.657 38 V HN 0.445 nan 8.190 nan 0.000 0.455 39 N N 0.006 118.684 118.700 -0.037 0.000 2.550 39 N HA -0.053 4.692 4.740 0.007 0.000 0.186 39 N C 1.460 176.954 175.510 -0.027 0.000 1.110 39 N CA 1.394 54.423 53.050 -0.035 0.000 0.912 39 N CB 0.145 38.604 38.487 -0.047 0.000 0.968 39 N HN 0.693 nan 8.380 nan 0.000 0.448 40 I N -2.978 117.572 120.570 -0.033 0.000 3.968 40 I HA 0.100 4.274 4.170 0.007 0.000 0.328 40 I C 1.630 177.744 176.117 -0.004 0.000 1.290 40 I CA 0.313 61.631 61.300 0.030 0.000 1.163 40 I CB -0.100 38.029 38.000 0.216 0.000 1.024 40 I HN -0.120 nan 8.210 nan 0.000 0.413 41 L N 0.567 121.736 121.223 -0.090 0.000 2.095 41 L HA 0.045 4.390 4.340 0.007 0.000 0.204 41 L C 2.461 179.423 176.870 0.152 0.000 1.080 41 L CA 1.094 55.917 54.840 -0.029 0.000 0.759 41 L CB -0.539 41.321 42.059 -0.331 0.000 0.914 41 L HN 0.168 nan 8.230 nan 0.000 0.439 42 K N 0.474 120.932 120.400 0.096 0.000 2.147 42 K HA -0.215 4.110 4.320 0.007 0.000 0.205 42 K C 1.982 178.597 176.600 0.026 0.000 1.049 42 K CA 1.486 57.839 56.287 0.110 0.000 0.936 42 K CB -0.104 32.447 32.500 0.085 0.000 0.722 42 K HN 0.507 nan 8.250 nan 0.000 0.446 43 Q N 0.489 120.293 119.800 0.007 0.000 2.488 43 Q HA -0.041 4.303 4.340 0.007 0.000 0.211 43 Q C 1.520 177.475 176.000 -0.076 0.000 0.967 43 Q CA 0.738 56.527 55.803 -0.024 0.000 0.926 43 Q CB -0.056 28.681 28.738 -0.001 0.000 0.992 43 Q HN 0.287 nan 8.270 nan 0.000 0.506 44 L N -0.651 120.492 121.223 -0.133 0.000 2.416 44 L HA 0.269 4.613 4.340 0.007 0.000 0.216 44 L C 0.587 177.111 176.870 -0.578 0.000 1.098 44 L CA -0.314 54.356 54.840 -0.284 0.000 0.840 44 L CB 1.011 42.931 42.059 -0.232 0.000 0.981 44 L HN 0.340 nan 8.230 nan 0.000 0.462 45 C N -0.320 118.589 119.300 -0.651 0.000 2.989 45 C HA 0.225 4.690 4.460 0.007 0.000 0.397 45 C C 1.027 175.800 174.990 -0.362 0.000 1.022 45 C CA -0.629 57.959 59.018 -0.717 0.000 1.232 45 C CB 1.456 28.280 27.740 -1.528 0.000 1.638 45 C HN 0.227 nan 8.230 nan 0.000 0.534 46 E N 1.466 121.548 120.200 -0.197 0.000 2.478 46 E HA -0.023 4.331 4.350 0.007 0.000 0.198 46 E C 0.782 177.386 176.600 0.006 0.000 1.046 46 E CA 0.856 57.218 56.400 -0.064 0.000 0.870 46 E CB 0.090 29.762 29.700 -0.047 0.000 0.818 46 E HN 0.668 nan 8.360 nan 0.000 0.527 47 D N -0.993 119.408 120.400 0.001 0.000 2.339 47 D HA -0.021 4.623 4.640 0.007 0.000 0.217 47 D C -0.315 176.215 176.300 0.383 0.000 1.050 47 D CA 0.079 54.164 54.000 0.143 0.000 0.856 47 D CB 0.084 40.961 40.800 0.129 0.000 0.922 47 D HN 0.088 nan 8.370 nan 0.000 0.518 48 W N 1.621 122.984 121.300 0.106 0.000 2.361 48 W HA 0.461 5.126 4.660 0.009 0.000 0.309 48 W C 0.729 177.355 176.519 0.179 0.000 1.122 48 W CA -0.990 56.472 57.345 0.195 0.000 1.208 48 W CB 0.558 30.192 29.460 0.290 0.000 1.246 48 W HN -0.270 nan 8.180 nan 0.000 0.490 49 E N 1.335 121.765 120.200 0.383 0.000 2.263 49 E HA 0.748 5.102 4.350 0.007 0.000 0.264 49 E C -1.666 175.126 176.600 0.320 0.000 0.923 49 E CA -0.799 55.765 56.400 0.273 0.000 0.802 49 E CB 1.950 31.757 29.700 0.178 0.000 1.228 49 E HN 0.088 nan 8.360 nan 0.000 0.417 50 V N 2.632 122.697 119.914 0.252 0.000 2.577 50 V HA 0.379 4.503 4.120 0.007 0.000 0.303 50 V C -0.875 175.350 176.094 0.219 0.000 1.042 50 V CA -0.939 61.520 62.300 0.264 0.000 0.872 50 V CB 1.963 33.900 31.823 0.190 0.000 0.998 50 V HN 0.546 nan 8.190 nan 0.000 0.423 51 V N 7.015 127.097 119.914 0.280 0.000 2.304 51 V HA 0.347 4.471 4.120 0.007 0.000 0.269 51 V C -2.222 173.959 176.094 0.144 0.000 1.036 51 V CA -1.702 60.716 62.300 0.196 0.000 0.840 51 V CB 1.117 33.064 31.823 0.207 0.000 1.036 51 V HN 0.721 nan 8.190 nan 0.000 0.466 52 P HA 0.187 nan 4.420 nan 0.000 0.274 52 P C -0.187 177.092 177.300 -0.036 0.000 1.237 52 P CA -0.452 62.668 63.100 0.033 0.000 0.793 52 P CB 0.758 32.455 31.700 -0.004 0.000 0.977 53 E N 2.455 122.621 120.200 -0.057 0.000 2.324 53 E HA 0.089 4.444 4.350 0.007 0.000 0.271 53 E C -1.699 174.659 176.600 -0.403 0.000 1.028 53 E CA -1.763 54.535 56.400 -0.170 0.000 0.890 53 E CB 0.093 29.740 29.700 -0.089 0.000 1.004 53 E HN 0.259 nan 8.360 nan 0.000 0.431 54 P HA -0.006 nan 4.420 nan 0.000 0.225 54 P C 0.461 177.013 177.300 -1.246 0.000 1.768 54 P CA 0.041 62.703 63.100 -0.729 0.000 0.943 54 P CB 0.259 31.622 31.700 -0.562 0.000 1.936 55 V N 1.154 120.493 119.914 -0.957 0.000 2.548 55 V HA -0.190 3.935 4.120 0.007 0.000 0.249 55 V C 2.107 178.019 176.094 -0.304 0.000 1.055 55 V CA 2.273 64.129 62.300 -0.741 0.000 1.065 55 V CB -0.736 30.922 31.823 -0.275 0.000 0.681 55 V HN 0.295 nan 8.190 nan 0.000 0.462 56 A N -0.135 122.542 122.820 -0.238 0.000 1.969 56 A HA -0.146 4.178 4.320 0.007 0.000 0.218 56 A C 2.285 179.833 177.584 -0.061 0.000 1.169 56 A CA 1.370 53.348 52.037 -0.099 0.000 0.635 56 A CB -0.525 18.424 19.000 -0.084 0.000 0.810 56 A HN 0.510 nan 8.150 nan 0.000 0.445 57 R N -1.268 119.146 120.500 -0.144 0.000 2.189 57 R HA -0.119 4.225 4.340 0.007 0.000 0.223 57 R C 1.326 177.756 176.300 0.217 0.000 1.092 57 R CA 0.888 56.976 56.100 -0.020 0.000 0.989 57 R CB -0.200 30.041 30.300 -0.098 0.000 0.876 57 R HN 0.777 nan 8.270 nan 0.000 0.457 58 W N -1.097 120.250 121.300 0.079 0.000 2.770 58 W HA 0.040 4.704 4.660 0.006 0.000 0.256 58 W C 1.651 178.254 176.519 0.139 0.000 1.291 58 W CA -0.638 56.794 57.345 0.144 0.000 1.396 58 W CB -0.709 28.841 29.460 0.149 0.000 1.114 58 W HN 0.013 nan 8.180 nan 0.000 0.637 59 C N -0.255 119.209 119.300 0.272 0.000 2.780 59 C HA 0.161 4.626 4.460 0.007 0.000 0.267 59 C C 0.817 175.865 174.990 0.097 0.000 1.266 59 C CA 0.279 59.396 59.018 0.164 0.000 1.709 59 C CB -0.820 26.990 27.740 0.118 0.000 1.975 59 C HN 0.156 nan 8.230 nan 0.000 0.582 60 N N 0.843 119.602 118.700 0.099 0.000 2.685 60 N HA 0.153 4.898 4.740 0.007 0.000 0.252 60 N C -1.222 174.329 175.510 0.068 0.000 1.261 60 N CA 0.110 53.194 53.050 0.056 0.000 0.768 60 N CB 1.090 39.597 38.487 0.034 0.000 1.304 60 N HN -0.025 nan 8.380 nan 0.000 0.536 61 V N 2.868 122.810 119.914 0.045 0.000 2.450 61 V HA 0.165 4.290 4.120 0.007 0.000 0.281 61 V C 0.325 176.419 176.094 -0.001 0.000 1.019 61 V CA 0.390 62.702 62.300 0.020 0.000 1.062 61 V CB 0.645 32.389 31.823 -0.132 0.000 0.979 61 V HN 0.546 nan 8.190 nan 0.000 0.477 62 Q N 2.450 122.276 119.800 0.042 0.000 2.462 62 Q HA 0.502 4.846 4.340 0.007 0.000 0.285 62 Q C -0.410 175.620 176.000 0.051 0.000 1.035 62 Q CA -0.585 55.234 55.803 0.026 0.000 0.799 62 Q CB 2.458 31.211 28.738 0.025 0.000 1.452 62 Q HN 0.855 nan 8.270 nan 0.000 0.404 63 S N -0.378 115.340 115.700 0.030 0.000 2.593 63 S HA 0.487 4.962 4.470 0.007 0.000 0.269 63 S C 0.158 174.784 174.600 0.042 0.000 1.334 63 S CA -0.343 57.881 58.200 0.040 0.000 1.015 63 S CB 1.355 64.568 63.200 0.022 0.000 0.912 63 S HN 0.650 nan 8.310 nan 0.000 0.541 78 G N -1.228 107.564 108.800 -0.013 0.000 2.702 78 G HA2 0.659 4.623 3.960 0.007 0.000 0.254 78 G HA3 0.659 4.623 3.960 0.007 0.000 0.254 78 G C 0.030 174.907 174.900 -0.038 0.000 1.380 78 G CA -0.530 44.553 45.100 -0.027 0.000 1.042 78 G HN 0.670 nan 8.290 nan 0.000 0.557 79 G N -0.617 108.143 108.800 -0.067 0.000 2.491 79 G HA2 0.305 4.269 3.960 0.007 0.000 0.242 79 G HA3 0.305 4.269 3.960 0.007 0.000 0.242 79 G C -0.062 174.796 174.900 -0.070 0.000 1.266 79 G CA -0.378 44.662 45.100 -0.099 0.000 0.844 79 G HN 0.454 nan 8.290 nan 0.000 0.571 80 N N 2.198 120.853 118.700 -0.075 0.000 2.678 80 N HA 0.071 4.816 4.740 0.007 0.000 0.231 80 N C 0.978 176.460 175.510 -0.047 0.000 1.038 80 N CA -0.444 52.595 53.050 -0.019 0.000 0.932 80 N CB 1.447 39.931 38.487 -0.007 0.000 1.176 80 N HN 0.153 nan 8.380 nan 0.000 0.511 81 V N 4.486 124.408 119.914 0.015 0.000 2.719 81 V HA -0.089 4.035 4.120 0.007 0.000 0.252 81 V C 2.007 178.180 176.094 0.131 0.000 1.065 81 V CA 0.899 63.198 62.300 -0.002 0.000 1.086 81 V CB -0.300 31.523 31.823 -0.000 0.000 0.700 81 V HN 0.583 nan 8.190 nan 0.000 0.467 82 L N 0.285 121.638 121.223 0.217 0.000 2.017 82 L HA -0.216 4.128 4.340 0.007 0.000 0.208 82 L C 2.475 179.238 176.870 -0.177 0.000 1.073 82 L CA 2.722 57.534 54.840 -0.048 0.000 0.745 82 L CB -0.737 41.442 42.059 0.199 0.000 0.894 82 L HN 0.461 nan 8.230 nan 0.000 0.432 83 Q N -1.150 118.647 119.800 -0.004 0.000 2.084 83 Q HA -0.251 4.093 4.340 0.007 0.000 0.202 83 Q C 2.209 178.188 176.000 -0.035 0.000 0.978 83 Q CA 2.240 58.062 55.803 0.031 0.000 0.844 83 Q CB -0.145 28.608 28.738 0.026 0.000 0.898 83 Q HN 0.563 nan 8.270 nan 0.000 0.426 84 M N -0.312 119.196 119.600 -0.153 0.000 2.117 84 M HA -0.194 4.291 4.480 0.007 0.000 0.262 84 M C 2.340 178.620 176.300 -0.033 0.000 1.065 84 M CA 1.618 56.753 55.300 -0.275 0.000 1.114 84 M CB -0.244 31.851 32.600 -0.841 0.000 1.361 84 M HN 0.413 nan 8.290 nan 0.000 0.408 85 M N -0.411 119.150 119.600 -0.065 0.000 2.065 85 M HA -0.265 4.220 4.480 0.007 0.000 0.259 85 M C 1.916 178.190 176.300 -0.043 0.000 1.069 85 M CA 2.010 57.285 55.300 -0.041 0.000 1.110 85 M CB -0.331 32.022 32.600 -0.412 0.000 1.328 85 M HN 0.219 nan 8.290 nan 0.000 0.405 86 Y N 0.280 120.521 120.300 -0.099 0.000 2.293 86 Y HA -0.193 4.362 4.550 0.007 0.000 0.291 86 Y C 2.267 178.135 175.900 -0.053 0.000 1.137 86 Y CA 1.160 59.190 58.100 -0.117 0.000 1.202 86 Y CB -0.101 38.276 38.460 -0.139 0.000 0.990 86 Y HN 0.409 nan 8.280 nan 0.000 0.537 87 E N 0.181 120.468 120.200 0.144 0.000 2.158 87 E HA -0.105 4.249 4.350 0.007 0.000 0.191 87 E C 0.694 177.368 176.600 0.123 0.000 0.982 87 E CA 0.744 57.209 56.400 0.108 0.000 0.823 87 E CB 0.253 30.008 29.700 0.091 0.000 0.766 87 E HN 0.074 nan 8.360 nan 0.000 0.468 88 K N 0.087 120.596 120.400 0.183 0.000 2.950 88 K HA 0.143 4.467 4.320 0.007 0.000 0.199 88 K C -2.487 174.213 176.600 0.167 0.000 1.144 88 K CA -1.289 55.102 56.287 0.174 0.000 0.983 88 K CB 1.222 33.853 32.500 0.219 0.000 1.187 88 K HN -0.190 nan 8.250 nan 0.000 0.595 89 P HA -0.072 nan 4.420 nan 0.000 0.221 89 P C 0.266 177.598 177.300 0.053 0.000 1.150 89 P CA 0.852 63.999 63.100 0.079 0.000 0.800 89 P CB 0.420 32.156 31.700 0.059 0.000 0.787 90 E N -0.946 119.265 120.200 0.017 0.000 2.274 90 E HA -0.137 4.217 4.350 0.007 0.000 0.194 90 E C 2.083 178.634 176.600 -0.081 0.000 0.996 90 E CA 0.723 57.113 56.400 -0.018 0.000 0.840 90 E CB -0.295 29.388 29.700 -0.029 0.000 0.772 90 E HN 0.002 nan 8.360 nan 0.000 0.491 91 R N -1.078 119.327 120.500 -0.157 0.000 2.105 91 R HA 0.039 4.383 4.340 0.007 0.000 0.214 91 R C 0.701 176.689 176.300 -0.520 0.000 1.091 91 R CA 1.091 56.921 56.100 -0.449 0.000 1.007 91 R CB -0.206 29.694 30.300 -0.667 0.000 0.912 91 R HN 0.212 nan 8.270 nan 0.000 0.450 92 W N -0.339 120.986 121.300 0.043 0.000 3.008 92 W HA 0.361 5.025 4.660 0.007 0.000 0.355 92 W C 1.658 178.221 176.519 0.074 0.000 1.095 92 W CA -0.246 57.131 57.345 0.054 0.000 1.738 92 W CB 0.543 30.016 29.460 0.022 0.000 1.091 92 W HN -0.042 nan 8.180 nan 0.000 0.574 93 S N 0.905 116.739 115.700 0.223 0.000 2.356 93 S HA -0.229 4.246 4.470 0.007 0.000 0.223 93 S C 1.538 176.260 174.600 0.202 0.000 1.032 93 S CA 1.381 59.685 58.200 0.174 0.000 1.005 93 S CB -0.649 62.621 63.200 0.117 0.000 0.867 93 S HN 0.367 nan 8.310 nan 0.000 0.449 94 F N 2.700 122.701 119.950 0.086 0.000 2.075 94 F HA -0.184 4.347 4.527 0.006 0.000 0.297 94 F C 2.437 178.279 175.800 0.070 0.000 1.113 94 F CA 1.808 59.850 58.000 0.070 0.000 1.218 94 F CB -1.046 37.986 39.000 0.053 0.000 0.984 94 F HN 0.095 nan 8.300 nan 0.000 0.472 95 T N 0.998 115.674 114.554 0.204 0.000 2.684 95 T HA -0.265 4.090 4.350 0.007 0.000 0.267 95 T C 1.669 176.356 174.700 -0.023 0.000 1.036 95 T CA 1.854 64.017 62.100 0.104 0.000 1.148 95 T CB -0.931 68.161 68.868 0.373 0.000 0.863 95 T HN 0.409 nan 8.240 nan 0.000 0.436 96 F N 1.976 121.904 119.950 -0.037 0.000 2.046 96 F HA -0.177 4.354 4.527 0.007 0.000 0.297 96 F C 2.651 178.291 175.800 -0.266 0.000 1.123 96 F CA 1.419 59.329 58.000 -0.150 0.000 1.199 96 F CB -0.306 38.594 39.000 -0.167 0.000 0.972 96 F HN -0.023 nan 8.300 nan 0.000 0.474 97 Q N -0.065 119.702 119.800 -0.055 0.000 2.124 97 Q HA -0.157 4.187 4.340 0.007 0.000 0.202 97 Q C 2.263 178.130 176.000 -0.221 0.000 0.977 97 Q CA 2.130 57.853 55.803 -0.133 0.000 0.850 97 Q CB -1.079 27.572 28.738 -0.144 0.000 0.901 97 Q HN 0.434 nan 8.270 nan 0.000 0.429 98 T N 0.320 114.624 114.554 -0.417 0.000 2.777 98 T HA -0.152 4.202 4.350 0.007 0.000 0.266 98 T C 1.556 175.936 174.700 -0.533 0.000 1.040 98 T CA 1.227 62.880 62.100 -0.745 0.000 1.141 98 T CB -0.353 67.893 68.868 -1.036 0.000 0.868 98 T HN 0.299 nan 8.240 nan 0.000 0.444 99 Y N 1.930 121.904 120.300 -0.544 0.000 2.263 99 Y HA 0.186 4.740 4.550 0.008 0.000 0.292 99 Y C 2.451 178.064 175.900 -0.477 0.000 1.130 99 Y CA 0.400 58.242 58.100 -0.430 0.000 1.179 99 Y CB -0.819 37.392 38.460 -0.415 0.000 0.998 99 Y HN 0.166 nan 8.280 nan 0.000 0.532 100 A N -0.781 121.470 122.820 -0.948 0.000 1.883 100 A HA -0.282 4.042 4.320 0.007 0.000 0.217 100 A C 2.531 179.900 177.584 -0.359 0.000 1.186 100 A CA 1.883 53.196 52.037 -1.207 0.000 0.624 100 A CB -1.741 16.254 19.000 -1.676 0.000 0.822 100 A HN 0.661 nan 8.150 nan 0.000 0.444 101 C N -1.209 118.008 119.300 -0.139 0.000 2.476 101 C HA 0.039 4.503 4.460 0.007 0.000 0.278 101 C C 2.544 177.631 174.990 0.161 0.000 1.274 101 C CA 1.034 60.142 59.018 0.150 0.000 1.713 101 C CB -1.425 26.602 27.740 0.479 0.000 2.039 101 C HN 0.631 nan 8.230 nan 0.000 0.484 102 L N 2.018 123.379 121.223 0.230 0.000 2.042 102 L HA -0.098 4.247 4.340 0.007 0.000 0.210 102 L C 2.761 179.611 176.870 -0.032 0.000 1.076 102 L CA 2.962 57.908 54.840 0.177 0.000 0.749 102 L CB -0.657 41.554 42.059 0.253 0.000 0.893 102 L HN 0.557 nan 8.230 nan 0.000 0.432 103 S N -0.972 114.643 115.700 -0.141 0.000 2.383 103 S HA -0.233 4.241 4.470 0.007 0.000 0.227 103 S C 2.196 176.748 174.600 -0.079 0.000 1.026 103 S CA 1.003 59.112 58.200 -0.152 0.000 0.981 103 S CB -0.687 62.350 63.200 -0.272 0.000 0.818 103 S HN 0.546 nan 8.310 nan 0.000 0.472 104 R N 1.068 121.559 120.500 -0.015 0.000 2.070 104 R HA -0.003 4.342 4.340 0.007 0.000 0.233 104 R C 2.321 178.523 176.300 -0.163 0.000 1.137 104 R CA 1.859 57.927 56.100 -0.053 0.000 0.945 104 R CB -0.574 29.734 30.300 0.012 0.000 0.845 104 R HN 0.491 nan 8.270 nan 0.000 0.430 105 I N 0.543 121.011 120.570 -0.170 0.000 2.151 105 I HA -0.348 3.826 4.170 0.007 0.000 0.243 105 I C 2.707 178.661 176.117 -0.271 0.000 1.080 105 I CA 1.496 62.641 61.300 -0.258 0.000 1.339 105 I CB -0.329 37.500 38.000 -0.285 0.000 1.039 105 I HN 0.235 nan 8.210 nan 0.000 0.409 106 R N 0.517 120.884 120.500 -0.222 0.000 2.096 106 R HA -0.218 4.127 4.340 0.007 0.000 0.240 106 R C 2.397 178.601 176.300 -0.160 0.000 1.139 106 R CA 1.805 57.789 56.100 -0.195 0.000 0.952 106 R CB -0.584 29.636 30.300 -0.133 0.000 0.854 106 R HN 0.436 nan 8.270 nan 0.000 0.436 107 A N 0.989 123.720 122.820 -0.148 0.000 1.898 107 A HA -0.193 4.131 4.320 0.007 0.000 0.216 107 A C 2.067 179.571 177.584 -0.134 0.000 1.181 107 A CA 1.173 53.136 52.037 -0.123 0.000 0.620 107 A CB -0.332 18.596 19.000 -0.120 0.000 0.819 107 A HN 0.362 nan 8.150 nan 0.000 0.442 108 Q N -0.450 119.211 119.800 -0.232 0.000 2.119 108 Q HA -0.007 4.338 4.340 0.007 0.000 0.201 108 Q C 2.053 177.971 176.000 -0.136 0.000 0.972 108 Q CA 1.168 56.783 55.803 -0.313 0.000 0.847 108 Q CB -0.289 27.979 28.738 -0.782 0.000 0.903 108 Q HN 0.645 nan 8.270 nan 0.000 0.433 109 L N 0.269 121.397 121.223 -0.157 0.000 2.083 109 L HA -0.167 4.178 4.340 0.007 0.000 0.209 109 L C 2.434 179.271 176.870 -0.055 0.000 1.083 109 L CA 0.878 55.657 54.840 -0.103 0.000 0.752 109 L CB -0.513 41.437 42.059 -0.182 0.000 0.899 109 L HN 0.222 nan 8.230 nan 0.000 0.433 110 A N -0.304 122.479 122.820 -0.063 0.000 2.015 110 A HA -0.165 4.159 4.320 0.007 0.000 0.219 110 A C 2.413 179.998 177.584 0.002 0.000 1.163 110 A CA 1.766 53.783 52.037 -0.034 0.000 0.646 110 A CB -0.400 18.576 19.000 -0.041 0.000 0.806 110 A HN 0.524 nan 8.150 nan 0.000 0.448 111 S N -1.112 114.604 115.700 0.025 0.000 2.517 111 S HA 0.211 4.685 4.470 0.007 0.000 0.214 111 S C 1.679 176.324 174.600 0.076 0.000 0.991 111 S CA 0.334 58.572 58.200 0.063 0.000 0.906 111 S CB -0.370 62.892 63.200 0.104 0.000 0.789 111 S HN 0.417 nan 8.310 nan 0.000 0.513 112 L N 2.019 123.285 121.223 0.072 0.000 1.993 112 L HA 0.007 4.351 4.340 0.007 0.000 0.206 112 L C 2.067 178.960 176.870 0.040 0.000 1.074 112 L CA 1.209 56.088 54.840 0.066 0.000 0.746 112 L CB -0.669 41.429 42.059 0.065 0.000 0.896 112 L HN 0.354 nan 8.230 nan 0.000 0.435 113 N N 0.558 119.273 118.700 0.026 0.000 2.571 113 N HA -0.059 4.685 4.740 0.007 0.000 0.189 113 N C 1.205 176.725 175.510 0.018 0.000 1.154 113 N CA 0.767 53.827 53.050 0.018 0.000 0.907 113 N CB -0.246 38.247 38.487 0.009 0.000 0.977 113 N HN 0.282 nan 8.380 nan 0.000 0.449 114 G N 1.174 109.988 108.800 0.024 0.000 3.263 114 G HA2 0.199 4.164 3.960 0.007 0.000 0.246 114 G HA3 0.199 4.164 3.960 0.007 0.000 0.246 114 G C 1.254 176.171 174.900 0.028 0.000 0.982 114 G CA 0.572 45.687 45.100 0.025 0.000 1.897 114 G HN 0.456 nan 8.290 nan 0.000 0.624 115 K N 0.056 120.469 120.400 0.023 0.000 10.611 115 K HA -0.336 3.989 4.320 0.007 0.000 0.501 115 K C 1.204 177.820 176.600 0.027 0.000 0.444 115 K CA 1.740 58.040 56.287 0.022 0.000 1.786 115 K CB -1.819 nan 32.500 nan 0.000 0.803 115 K HN 0.689 nan 8.250 nan 0.000 1.210 116 L N 2.391 123.632 121.223 0.031 0.000 2.865 116 L HA 0.002 4.347 4.340 0.007 0.000 0.283 116 L C 1.787 178.684 176.870 0.044 0.000 1.101 116 L CA 1.514 56.376 54.840 0.038 0.000 1.061 116 L CB -0.094 41.991 42.059 0.043 0.000 1.437 116 L HN 0.864 nan 8.230 nan 0.000 0.460 117 K N 0.356 120.779 120.400 0.039 0.000 3.010 117 K HA 0.073 4.398 4.320 0.007 0.000 0.205 117 K C -0.281 176.340 176.600 0.036 0.000 1.704 117 K CA -0.622 55.689 56.287 0.039 0.000 1.297 117 K CB 0.149 32.667 32.500 0.029 0.000 2.032 117 K HN 0.228 nan 8.250 nan 0.000 0.573 118 D N 3.379 123.795 120.400 0.027 0.000 4.265 118 D HA 0.041 4.685 4.640 0.007 0.000 0.234 118 D C -0.209 176.107 176.300 0.027 0.000 1.386 118 D CA 1.277 55.290 54.000 0.022 0.000 0.885 118 D CB 0.063 40.873 40.800 0.018 0.000 1.239 118 D HN 0.513 nan 8.370 nan 0.000 0.681 119 A N 2.008 124.846 122.820 0.029 0.000 2.604 119 A HA 0.338 4.663 4.320 0.007 0.000 0.295 119 A C 0.723 178.325 177.584 0.030 0.000 1.067 119 A CA -0.750 51.307 52.037 0.033 0.000 0.683 119 A CB 1.230 nan 19.000 nan 0.000 1.281 119 A HN 0.148 nan 8.150 nan 0.000 0.407 120 E N 0.009 120.224 120.200 0.024 0.000 2.219 120 E HA -0.120 4.235 4.350 0.007 0.000 0.198 120 E C 0.388 177.006 176.600 0.031 0.000 0.998 120 E CA 1.881 58.294 56.400 0.021 0.000 0.818 120 E CB 0.037 29.745 29.700 0.013 0.000 0.741 120 E HN 0.406 nan 8.360 nan 0.000 0.477 121 K N -0.262 120.170 120.400 0.053 0.000 2.984 121 K HA 0.173 4.498 4.320 0.007 0.000 0.211 121 K C -2.848 173.828 176.600 0.127 0.000 1.174 121 K CA -1.654 54.680 56.287 0.078 0.000 0.978 121 K CB 1.081 33.638 32.500 0.096 0.000 1.212 121 K HN -0.145 nan 8.250 nan 0.000 0.589 122 P HA 0.125 nan 4.420 nan 0.000 0.276 122 P C -0.695 176.620 177.300 0.025 0.000 1.243 122 P CA -0.337 62.817 63.100 0.090 0.000 0.768 122 P CB 1.326 33.052 31.700 0.044 0.000 0.856 123 V N 5.123 125.053 119.914 0.026 0.000 2.531 123 V HA 0.275 4.399 4.120 0.007 0.000 0.301 123 V C -0.065 175.831 176.094 -0.330 0.000 1.034 123 V CA -0.749 61.373 62.300 -0.297 0.000 0.865 123 V CB 1.878 33.301 31.823 -0.666 0.000 0.995 123 V HN 0.374 nan 8.190 nan 0.000 0.424 124 L N 5.699 126.662 121.223 -0.433 0.000 2.276 124 L HA 0.635 4.979 4.340 0.007 0.000 0.286 124 L C -0.885 175.654 176.870 -0.552 0.000 1.024 124 L CA 0.077 54.725 54.840 -0.318 0.000 0.826 124 L CB 0.693 42.623 42.059 -0.216 0.000 1.211 124 L HN 0.458 nan 8.230 nan 0.000 0.422 125 F N 5.254 125.117 119.950 -0.145 0.000 2.411 125 F HA 0.400 4.933 4.527 0.009 0.000 0.350 125 F C 0.004 175.885 175.800 0.135 0.000 1.114 125 F CA -0.004 57.950 58.000 -0.076 0.000 1.135 125 F CB 0.631 39.637 39.000 0.010 0.000 1.120 125 F HN 0.270 nan 8.300 nan 0.000 0.495 126 F N 2.052 122.135 119.950 0.222 0.000 2.415 126 F HA 0.217 4.747 4.527 0.005 0.000 0.348 126 F C 0.494 176.418 175.800 0.206 0.000 1.119 126 F CA -1.008 57.097 58.000 0.176 0.000 1.069 126 F CB 1.162 40.248 39.000 0.143 0.000 1.124 126 F HN 0.444 nan 8.300 nan 0.000 0.472 127 E N 6.440 126.856 120.200 0.360 0.000 2.003 127 E HA 0.227 4.582 4.350 0.007 0.000 0.279 127 E C -0.174 176.584 176.600 0.265 0.000 1.132 127 E CA -0.106 56.458 56.400 0.274 0.000 0.888 127 E CB 0.315 30.127 29.700 0.187 0.000 1.056 127 E HN 0.662 nan 8.360 nan 0.000 0.399 128 R N 0.961 121.655 120.500 0.322 0.000 4.000 128 R HA -0.171 4.174 4.340 0.007 0.000 0.425 128 R C -0.927 175.577 176.300 0.341 0.000 0.241 128 R CA 0.903 57.221 56.100 0.363 0.000 1.350 128 R CB -1.432 29.085 30.300 0.362 0.000 1.117 128 R HN 0.764 nan 8.270 nan 0.000 0.506 129 S N -1.838 114.064 115.700 0.337 0.000 2.656 129 S HA 0.437 4.911 4.470 0.007 0.000 0.273 129 S C 0.735 175.404 174.600 0.116 0.000 1.168 129 S CA -0.471 57.868 58.200 0.231 0.000 0.817 129 S CB 1.697 65.148 63.200 0.418 0.000 1.146 129 S HN 1.021 nan 8.310 nan 0.000 0.475 130 V N -1.035 118.793 119.914 -0.143 0.000 2.867 130 V HA -0.050 4.074 4.120 0.007 0.000 0.260 130 V C 1.507 177.633 176.094 0.052 0.000 1.099 130 V CA 1.283 63.510 62.300 -0.123 0.000 1.122 130 V CB -1.830 29.743 31.823 -0.416 0.000 0.708 130 V HN 0.837 nan 8.190 nan 0.000 0.490 131 Y N 2.060 122.504 120.300 0.240 0.000 2.301 131 Y HA -0.008 4.546 4.550 0.007 0.000 0.295 131 Y C 2.996 178.921 175.900 0.041 0.000 1.119 131 Y CA 1.083 59.297 58.100 0.190 0.000 1.162 131 Y CB -0.501 38.008 38.460 0.083 0.000 1.046 131 Y HN 0.326 nan 8.280 nan 0.000 0.538 132 S N 0.098 115.952 115.700 0.256 0.000 2.368 132 S HA -0.209 4.266 4.470 0.007 0.000 0.225 132 S C 1.410 176.241 174.600 0.385 0.000 1.030 132 S CA 1.421 59.779 58.200 0.263 0.000 0.999 132 S CB -0.539 62.980 63.200 0.531 0.000 0.844 132 S HN 0.382 nan 8.310 nan 0.000 0.459 133 D N 1.540 122.171 120.400 0.384 0.000 2.126 133 D HA -0.168 4.477 4.640 0.007 0.000 0.190 133 D C 2.099 178.588 176.300 0.316 0.000 1.001 133 D CA 1.539 55.760 54.000 0.368 0.000 0.841 133 D CB -0.269 40.722 40.800 0.318 0.000 0.949 133 D HN 0.476 nan 8.370 nan 0.000 0.446 134 R N -0.847 119.769 120.500 0.194 0.000 2.057 134 R HA -0.060 4.284 4.340 0.007 0.000 0.224 134 R C 2.197 178.403 176.300 -0.157 0.000 1.136 134 R CA 0.755 56.841 56.100 -0.023 0.000 0.968 134 R CB -0.211 29.731 30.300 -0.596 0.000 0.863 134 R HN 0.207 nan 8.270 nan 0.000 0.433 135 Y N -0.204 120.110 120.300 0.024 0.000 2.519 135 Y HA 0.046 4.601 4.550 0.008 0.000 0.287 135 Y C 1.724 177.517 175.900 -0.178 0.000 1.128 135 Y CA -0.019 58.021 58.100 -0.100 0.000 1.282 135 Y CB 0.465 38.739 38.460 -0.310 0.000 1.027 135 Y HN 0.106 nan 8.280 nan 0.000 0.551 136 I N -2.237 118.288 120.570 -0.074 0.000 3.196 136 I HA -0.048 4.127 4.170 0.007 0.000 0.248 136 I C 1.588 177.565 176.117 -0.235 0.000 1.105 136 I CA 0.884 62.027 61.300 -0.261 0.000 1.482 136 I CB -1.278 36.426 38.000 -0.492 0.000 1.400 136 I HN 0.054 nan 8.210 nan 0.000 0.464 137 F N 1.575 121.531 119.950 0.010 0.000 2.147 137 F HA 0.092 4.623 4.527 0.006 0.000 0.291 137 F C 2.672 178.459 175.800 -0.022 0.000 1.093 137 F CA 1.376 59.395 58.000 0.031 0.000 1.263 137 F CB -0.712 38.353 39.000 0.108 0.000 1.036 137 F HN -0.017 nan 8.300 nan 0.000 0.481 138 A N -0.972 121.924 122.820 0.126 0.000 1.898 138 A HA -0.167 4.158 4.320 0.007 0.000 0.216 138 A C 2.288 179.785 177.584 -0.146 0.000 1.181 138 A CA 1.811 53.808 52.037 -0.066 0.000 0.620 138 A CB -1.224 17.530 19.000 -0.411 0.000 0.819 138 A HN 0.309 nan 8.150 nan 0.000 0.442 139 S N 0.092 115.712 115.700 -0.133 0.000 2.365 139 S HA -0.258 4.216 4.470 0.007 0.000 0.225 139 S C 2.105 176.557 174.600 -0.246 0.000 1.039 139 S CA 1.808 59.821 58.200 -0.312 0.000 1.033 139 S CB -0.670 62.494 63.200 -0.059 0.000 0.887 139 S HN 0.757 nan 8.310 nan 0.000 0.447 140 N N 0.185 118.796 118.700 -0.148 0.000 2.104 140 N HA -0.120 4.624 4.740 0.007 0.000 0.190 140 N C 1.877 177.330 175.510 -0.095 0.000 1.024 140 N CA 1.559 54.530 53.050 -0.133 0.000 0.853 140 N CB -0.208 38.179 38.487 -0.166 0.000 1.008 140 N HN 0.424 nan 8.380 nan 0.000 0.424 141 L N -0.207 120.991 121.223 -0.041 0.000 2.109 141 L HA -0.137 4.207 4.340 0.007 0.000 0.207 141 L C 2.459 179.291 176.870 -0.064 0.000 1.086 141 L CA 0.839 55.684 54.840 0.008 0.000 0.760 141 L CB -0.682 41.420 42.059 0.072 0.000 0.910 141 L HN 0.251 nan 8.230 nan 0.000 0.437 142 Y N 1.330 121.434 120.300 -0.327 0.000 2.114 142 Y HA -0.269 4.286 4.550 0.008 0.000 0.284 142 Y C 2.369 178.062 175.900 -0.345 0.000 1.143 142 Y CA 1.720 59.553 58.100 -0.446 0.000 1.135 142 Y CB -0.280 37.526 38.460 -1.089 0.000 0.980 142 Y HN 0.180 nan 8.280 nan 0.000 0.499 143 E N -0.632 119.265 120.200 -0.506 0.000 2.265 143 E HA -0.128 4.226 4.350 0.007 0.000 0.196 143 E C 1.682 178.081 176.600 -0.335 0.000 0.996 143 E CA 1.137 57.242 56.400 -0.491 0.000 0.832 143 E CB -0.120 29.421 29.700 -0.265 0.000 0.756 143 E HN 0.336 nan 8.360 nan 0.000 0.491 144 S N 0.043 115.608 115.700 -0.225 0.000 2.634 144 S HA 0.046 4.520 4.470 0.007 0.000 0.221 144 S C 0.022 174.552 174.600 -0.117 0.000 0.952 144 S CA -0.030 58.097 58.200 -0.121 0.000 0.930 144 S CB 0.151 63.338 63.200 -0.022 0.000 0.780 144 S HN 0.256 nan 8.310 nan 0.000 0.498 145 E N -1.357 118.726 120.200 -0.195 0.000 3.413 145 E HA -0.217 4.137 4.350 0.007 0.000 0.300 145 E C 0.411 176.975 176.600 -0.059 0.000 0.891 145 E CA 0.582 56.896 56.400 -0.143 0.000 1.050 145 E CB -2.231 27.402 29.700 -0.111 0.000 1.534 145 E HN 0.593 nan 8.360 nan 0.000 0.436 146 C N -0.011 119.269 119.300 -0.033 0.000 2.563 146 C HA 0.178 4.642 4.460 0.007 0.000 0.268 146 C C 1.053 176.077 174.990 0.056 0.000 1.365 146 C CA 0.171 59.199 59.018 0.018 0.000 1.754 146 C CB -0.377 27.390 27.740 0.044 0.000 1.932 146 C HN 0.303 nan 8.230 nan 0.000 0.536 147 M N 2.104 121.759 119.600 0.092 0.000 2.393 147 M HA 0.315 4.800 4.480 0.007 0.000 0.316 147 M C -0.543 175.894 176.300 0.228 0.000 1.087 147 M CA -0.229 55.183 55.300 0.187 0.000 0.937 147 M CB 1.732 34.508 32.600 0.293 0.000 1.668 147 M HN 0.249 nan 8.290 nan 0.000 0.438 148 N N 1.164 119.970 118.700 0.177 0.000 2.418 148 N HA 0.192 4.936 4.740 0.007 0.000 0.283 148 N C 0.357 176.041 175.510 0.290 0.000 1.267 148 N CA -0.373 52.787 53.050 0.185 0.000 0.975 148 N CB 0.428 38.960 38.487 0.075 0.000 1.167 148 N HN 0.455 nan 8.380 nan 0.000 0.581 149 E N -0.432 119.922 120.200 0.256 0.000 2.077 149 E HA -0.128 4.227 4.350 0.007 0.000 0.193 149 E C 1.548 178.238 176.600 0.150 0.000 0.989 149 E CA 1.685 58.236 56.400 0.251 0.000 0.800 149 E CB -0.890 28.922 29.700 0.185 0.000 0.746 149 E HN 0.719 nan 8.360 nan 0.000 0.452 150 T N 1.597 116.197 114.554 0.077 0.000 2.674 150 T HA -0.159 4.195 4.350 0.007 0.000 0.265 150 T C 1.833 176.523 174.700 -0.016 0.000 1.039 150 T CA 1.546 63.649 62.100 0.005 0.000 1.150 150 T CB -0.230 68.611 68.868 -0.046 0.000 0.864 150 T HN 0.256 nan 8.240 nan 0.000 0.427 151 E N 0.042 120.227 120.200 -0.026 0.000 2.038 151 E HA -0.161 4.193 4.350 0.007 0.000 0.195 151 E C 1.985 178.761 176.600 0.294 0.000 1.000 151 E CA 1.115 57.482 56.400 -0.055 0.000 0.803 151 E CB -0.233 29.474 29.700 0.011 0.000 0.750 151 E HN 0.603 nan 8.360 nan 0.000 0.448 152 W N 1.416 122.745 121.300 0.048 0.000 2.338 152 W HA -0.235 4.430 4.660 0.009 0.000 0.304 152 W C 1.920 178.443 176.519 0.007 0.000 1.212 152 W CA 1.688 58.999 57.345 -0.057 0.000 1.264 152 W CB -0.099 29.037 29.460 -0.539 0.000 1.142 152 W HN 0.088 nan 8.180 nan 0.000 0.512 153 T N 1.511 116.029 114.554 -0.060 0.000 2.746 153 T HA -0.209 4.145 4.350 0.007 0.000 0.267 153 T C 1.731 176.401 174.700 -0.052 0.000 1.039 153 T CA 1.900 63.915 62.100 -0.142 0.000 1.142 153 T CB -0.426 68.410 68.868 -0.054 0.000 0.866 153 T HN 0.160 nan 8.240 nan 0.000 0.444 154 I N -0.191 120.418 120.570 0.065 0.000 2.202 154 I HA -0.159 4.016 4.170 0.007 0.000 0.242 154 I C 2.261 178.555 176.117 0.294 0.000 1.091 154 I CA 1.420 62.818 61.300 0.163 0.000 1.368 154 I CB -0.417 37.667 38.000 0.139 0.000 1.058 154 I HN 0.212 nan 8.210 nan 0.000 0.410 155 Y N 1.939 122.410 120.300 0.285 0.000 2.097 155 Y HA -0.350 4.205 4.550 0.008 0.000 0.282 155 Y C 2.711 178.686 175.900 0.125 0.000 1.152 155 Y CA 1.928 60.153 58.100 0.208 0.000 1.136 155 Y CB -0.390 38.169 38.460 0.164 0.000 0.975 155 Y HN 0.156 nan 8.280 nan 0.000 0.498 156 Q N -0.484 119.218 119.800 -0.163 0.000 2.084 156 Q HA -0.230 4.114 4.340 0.007 0.000 0.202 156 Q C 1.916 177.858 176.000 -0.098 0.000 0.978 156 Q CA 1.730 57.354 55.803 -0.297 0.000 0.844 156 Q CB -0.311 28.082 28.738 -0.575 0.000 0.898 156 Q HN 0.540 nan 8.270 nan 0.000 0.426 157 D N -0.170 120.206 120.400 -0.040 0.000 2.104 157 D HA -0.206 4.438 4.640 0.007 0.000 0.194 157 D C 1.435 177.810 176.300 0.124 0.000 0.994 157 D CA 1.286 55.307 54.000 0.035 0.000 0.830 157 D CB -0.183 40.636 40.800 0.032 0.000 0.959 157 D HN 0.365 nan 8.370 nan 0.000 0.452 158 W N 0.505 121.782 121.300 -0.038 0.000 2.355 158 W HA -0.187 4.480 4.660 0.012 0.000 0.309 158 W C 2.430 178.963 176.519 0.024 0.000 1.206 158 W CA 1.924 59.270 57.345 0.002 0.000 1.284 158 W CB -0.657 28.769 29.460 -0.056 0.000 1.145 158 W HN 0.122 nan 8.180 nan 0.000 0.502 159 H N 0.153 119.091 119.070 -0.220 0.000 2.357 159 H HA -0.144 4.415 4.556 0.005 0.000 0.301 159 H C 1.554 176.745 175.328 -0.228 0.000 1.082 159 H CA 2.199 57.971 56.048 -0.460 0.000 1.342 159 H CB -0.397 29.130 29.762 -0.392 0.000 1.389 159 H HN 0.079 nan 8.280 nan 0.000 0.511 160 D N 0.037 120.482 120.400 0.075 0.000 2.092 160 D HA -0.177 4.467 4.640 0.007 0.000 0.193 160 D C 2.055 178.363 176.300 0.012 0.000 0.994 160 D CA 1.039 55.099 54.000 0.100 0.000 0.828 160 D CB -0.861 39.983 40.800 0.072 0.000 0.963 160 D HN 0.454 nan 8.370 nan 0.000 0.450 161 W N 1.113 122.307 121.300 -0.177 0.000 2.333 161 W HA -0.195 4.470 4.660 0.009 0.000 0.316 161 W C 2.224 178.559 176.519 -0.308 0.000 1.215 161 W CA 1.407 58.627 57.345 -0.207 0.000 1.278 161 W CB -0.244 29.116 29.460 -0.167 0.000 1.154 161 W HN -0.161 nan 8.180 nan 0.000 0.486 162 M N 0.302 119.692 119.600 -0.349 0.000 2.144 162 M HA -0.264 4.221 4.480 0.007 0.000 0.260 162 M C 1.736 177.763 176.300 -0.456 0.000 1.067 162 M CA 2.056 57.046 55.300 -0.516 0.000 1.095 162 M CB -1.994 30.119 32.600 -0.812 0.000 1.365 162 M HN 0.220 nan 8.290 nan 0.000 0.406 163 N N 0.377 118.834 118.700 -0.405 0.000 2.216 163 N HA -0.076 4.669 4.740 0.007 0.000 0.183 163 N C 1.480 176.846 175.510 -0.240 0.000 1.017 163 N CA 0.905 53.800 53.050 -0.258 0.000 0.861 163 N CB -0.086 38.373 38.487 -0.045 0.000 0.986 163 N HN 0.373 nan 8.380 nan 0.000 0.428 164 N N -0.598 117.916 118.700 -0.311 0.000 2.104 164 N HA -0.169 4.576 4.740 0.007 0.000 0.190 164 N C 1.170 176.361 175.510 -0.532 0.000 1.024 164 N CA 0.965 53.808 53.050 -0.345 0.000 0.853 164 N CB 0.148 38.430 38.487 -0.342 0.000 1.008 164 N HN 0.343 nan 8.380 nan 0.000 0.424 165 Q N -0.110 119.143 119.800 -0.911 0.000 1.994 165 Q HA -0.068 4.277 4.340 0.007 0.000 0.198 165 Q C 0.934 176.333 176.000 -1.002 0.000 0.976 165 Q CA 1.379 56.438 55.803 -1.241 0.000 0.828 165 Q CB -0.362 27.052 28.738 -2.206 0.000 0.894 165 Q HN 0.462 nan 8.270 nan 0.000 0.432 166 F N -0.573 119.175 119.950 -0.337 0.000 2.708 166 F HA 0.422 4.955 4.527 0.010 0.000 0.300 166 F C 1.628 177.304 175.800 -0.206 0.000 1.118 166 F CA -0.192 57.661 58.000 -0.244 0.000 1.307 166 F CB 0.043 38.894 39.000 -0.248 0.000 0.986 166 F HN 0.020 nan 8.300 nan 0.000 0.522 167 G N 0.120 108.850 108.800 -0.115 0.000 2.424 167 G HA2 -0.190 3.774 3.960 0.007 0.000 0.214 167 G HA3 -0.190 3.774 3.960 0.007 0.000 0.214 167 G C 1.448 176.323 174.900 -0.042 0.000 1.202 167 G CA 0.483 45.537 45.100 -0.077 0.000 0.793 167 G HN 0.275 nan 8.290 nan 0.000 0.534 168 Q N 0.286 120.047 119.800 -0.065 0.000 2.096 168 Q HA -0.082 4.262 4.340 0.007 0.000 0.204 168 Q C 2.955 178.933 176.000 -0.037 0.000 0.982 168 Q CA 1.601 57.362 55.803 -0.070 0.000 0.850 168 Q CB -0.239 28.452 28.738 -0.077 0.000 0.901 168 Q HN 0.408 nan 8.270 nan 0.000 0.422 169 S N -0.016 115.678 115.700 -0.010 0.000 2.380 169 S HA -0.144 4.331 4.470 0.007 0.000 0.229 169 S C 1.373 176.013 174.600 0.068 0.000 1.043 169 S CA 1.136 59.352 58.200 0.026 0.000 1.038 169 S CB -0.072 63.156 63.200 0.047 0.000 0.872 169 S HN 0.321 nan 8.310 nan 0.000 0.456 170 L N 0.668 121.940 121.223 0.083 0.000 2.667 170 L HA 0.276 4.621 4.340 0.007 0.000 0.232 170 L C 0.409 177.428 176.870 0.247 0.000 1.138 170 L CA -0.154 54.802 54.840 0.193 0.000 0.921 170 L CB -0.050 42.062 42.059 0.087 0.000 1.180 170 L HN 0.138 nan 8.230 nan 0.000 0.487 171 E N 1.665 121.940 120.200 0.125 0.000 2.442 171 E HA 0.131 4.485 4.350 0.007 0.000 0.262 171 E C -0.493 176.221 176.600 0.191 0.000 1.004 171 E CA 0.095 56.565 56.400 0.116 0.000 0.928 171 E CB 0.892 30.466 29.700 -0.210 0.000 0.937 171 E HN 0.236 nan 8.360 nan 0.000 0.446 172 L N 3.250 124.713 121.223 0.399 0.000 2.312 172 L HA 0.135 4.479 4.340 0.007 0.000 0.281 172 L C 0.909 177.901 176.870 0.203 0.000 1.070 172 L CA -0.399 54.605 54.840 0.274 0.000 0.805 172 L CB 0.854 43.107 42.059 0.324 0.000 1.174 172 L HN 0.531 nan 8.230 nan 0.000 0.434 173 D N 1.820 122.244 120.400 0.040 0.000 2.346 173 D HA 0.173 4.818 4.640 0.007 0.000 0.206 173 D C 0.687 176.978 176.300 -0.014 0.000 1.001 173 D CA 0.451 54.447 54.000 -0.007 0.000 0.871 173 D CB 1.218 41.959 40.800 -0.098 0.000 0.943 173 D HN 0.708 nan 8.370 nan 0.000 0.518 174 G N 0.222 109.035 108.800 0.021 0.000 2.579 174 G HA2 0.509 4.473 3.960 0.007 0.000 0.292 174 G HA3 0.509 4.473 3.960 0.007 0.000 0.292 174 G C -1.664 173.330 174.900 0.157 0.000 1.484 174 G CA -0.727 44.445 45.100 0.120 0.000 0.813 174 G HN -0.018 nan 8.290 nan 0.000 0.515 175 I N 0.726 121.399 120.570 0.172 0.000 2.509 175 I HA 0.488 4.662 4.170 0.007 0.000 0.293 175 I C -0.419 175.701 176.117 0.005 0.000 1.020 175 I CA -0.852 60.483 61.300 0.058 0.000 1.088 175 I CB 2.298 40.226 38.000 -0.120 0.000 1.267 175 I HN 0.232 nan 8.210 nan 0.000 0.430 176 I N 5.974 126.554 120.570 0.016 0.000 2.355 176 I HA 0.211 4.385 4.170 0.007 0.000 0.288 176 I C -1.172 174.911 176.117 -0.057 0.000 0.999 176 I CA -0.758 60.484 61.300 -0.095 0.000 1.163 176 I CB 1.252 39.227 38.000 -0.042 0.000 1.316 176 I HN 0.442 nan 8.210 nan 0.000 0.454 177 Y N 7.911 128.062 120.300 -0.248 0.000 2.335 177 Y HA 0.450 5.005 4.550 0.009 0.000 0.339 177 Y C -0.853 174.916 175.900 -0.219 0.000 0.987 177 Y CA -1.299 56.674 58.100 -0.211 0.000 1.140 177 Y CB 0.874 39.201 38.460 -0.223 0.000 1.173 177 Y HN 0.351 nan 8.280 nan 0.000 0.486 178 L N 7.467 128.543 121.223 -0.244 0.000 2.282 178 L HA 0.334 4.678 4.340 0.007 0.000 0.287 178 L C -0.002 176.543 176.870 -0.541 0.000 1.075 178 L CA -0.233 54.384 54.840 -0.372 0.000 0.839 178 L CB 0.735 42.647 42.059 -0.245 0.000 1.219 178 L HN 0.590 nan 8.230 nan 0.000 0.434 179 Q N 2.982 122.360 119.800 -0.705 0.000 2.256 179 Q HA 0.691 5.035 4.340 0.007 0.000 0.254 179 Q C -1.000 174.834 176.000 -0.276 0.000 0.916 179 Q CA -0.397 54.991 55.803 -0.692 0.000 0.932 179 Q CB 1.849 30.128 28.738 -0.765 0.000 1.207 179 Q HN 0.751 nan 8.270 nan 0.000 0.426 180 A N 2.329 125.063 122.820 -0.144 0.000 2.574 180 A HA 0.519 4.843 4.320 0.007 0.000 0.297 180 A C -0.474 177.062 177.584 -0.080 0.000 1.062 180 A CA -0.651 51.340 52.037 -0.077 0.000 0.686 180 A CB 1.310 20.280 19.000 -0.049 0.000 1.285 180 A HN 0.783 nan 8.150 nan 0.000 0.403 181 T N 0.035 114.512 114.554 -0.129 0.000 2.900 181 T HA 0.383 4.737 4.350 0.007 0.000 0.307 181 T C -1.808 172.745 174.700 -0.245 0.000 1.065 181 T CA -0.753 61.181 62.100 -0.276 0.000 1.105 181 T CB 0.453 69.212 68.868 -0.183 0.000 0.979 181 T HN 0.262 nan 8.240 nan 0.000 0.544 182 P HA -0.049 nan 4.420 nan 0.000 0.219 182 P C 1.103 178.371 177.300 -0.054 0.000 1.146 182 P CA 0.932 63.941 63.100 -0.152 0.000 0.808 182 P CB 0.084 31.698 31.700 -0.144 0.000 0.779 183 E N -1.455 118.703 120.200 -0.069 0.000 2.112 183 E HA -0.075 4.280 4.350 0.007 0.000 0.190 183 E C 1.997 178.608 176.600 0.018 0.000 0.979 183 E CA 1.239 57.627 56.400 -0.020 0.000 0.814 183 E CB -1.238 28.438 29.700 -0.039 0.000 0.762 183 E HN 0.147 nan 8.360 nan 0.000 0.460 184 T N 0.240 114.795 114.554 0.003 0.000 2.652 184 T HA -0.218 4.136 4.350 0.007 0.000 0.267 184 T C 2.019 176.777 174.700 0.097 0.000 1.039 184 T CA 1.402 63.533 62.100 0.052 0.000 1.153 184 T CB -0.619 68.259 68.868 0.016 0.000 0.863 184 T HN 0.285 nan 8.240 nan 0.000 0.428 185 C N 0.880 120.214 119.300 0.056 0.000 2.413 185 C HA -0.048 4.417 4.460 0.007 0.000 0.277 185 C C 2.639 177.685 174.990 0.093 0.000 1.228 185 C CA 0.423 59.484 59.018 0.072 0.000 1.731 185 C CB -1.461 26.317 27.740 0.063 0.000 2.042 185 C HN 0.489 nan 8.230 nan 0.000 0.468 186 L N 0.337 121.613 121.223 0.089 0.000 2.034 186 L HA -0.255 4.090 4.340 0.007 0.000 0.217 186 L C 2.697 179.649 176.870 0.136 0.000 1.077 186 L CA 2.327 57.225 54.840 0.096 0.000 0.769 186 L CB -0.978 41.126 42.059 0.074 0.000 0.890 186 L HN 0.541 nan 8.230 nan 0.000 0.435 187 H N -0.701 118.402 119.070 0.054 0.000 2.389 187 H HA -0.097 4.464 4.556 0.007 0.000 0.299 187 H C 2.271 177.683 175.328 0.140 0.000 1.081 187 H CA 1.525 57.624 56.048 0.085 0.000 1.345 187 H CB 0.269 30.061 29.762 0.050 0.000 1.393 187 H HN 0.342 nan 8.280 nan 0.000 0.520 188 R N 0.047 120.582 120.500 0.059 0.000 2.148 188 R HA -0.025 4.320 4.340 0.007 0.000 0.223 188 R C 2.591 178.883 176.300 -0.015 0.000 1.088 188 R CA 0.865 56.957 56.100 -0.014 0.000 0.985 188 R CB 0.053 30.378 30.300 0.042 0.000 0.880 188 R HN 0.355 nan 8.270 nan 0.000 0.451 189 I N -0.096 120.496 120.570 0.036 0.000 2.208 189 I HA -0.352 3.822 4.170 0.007 0.000 0.245 189 I C 2.246 178.375 176.117 0.021 0.000 1.097 189 I CA 1.434 62.757 61.300 0.037 0.000 1.363 189 I CB -0.323 37.713 38.000 0.059 0.000 1.051 189 I HN 0.188 nan 8.210 nan 0.000 0.413 190 Y N 1.712 121.954 120.300 -0.098 0.000 2.145 190 Y HA -0.221 4.333 4.550 0.007 0.000 0.286 190 Y C 2.299 178.114 175.900 -0.142 0.000 1.145 190 Y CA 1.575 59.607 58.100 -0.114 0.000 1.148 190 Y CB -0.362 38.019 38.460 -0.131 0.000 0.981 190 Y HN -0.002 nan 8.280 nan 0.000 0.507 191 L N -0.117 120.937 121.223 -0.282 0.000 2.012 191 L HA -0.231 4.113 4.340 0.007 0.000 0.210 191 L C 2.645 179.367 176.870 -0.247 0.000 1.073 191 L CA 1.863 56.510 54.840 -0.321 0.000 0.748 191 L CB -0.611 41.322 42.059 -0.210 0.000 0.891 191 L HN 0.130 nan 8.230 nan 0.000 0.431 192 R N 0.963 121.369 120.500 -0.156 0.000 2.092 192 R HA -0.074 4.270 4.340 0.007 0.000 0.231 192 R C 1.397 177.625 176.300 -0.120 0.000 1.119 192 R CA 1.233 57.267 56.100 -0.109 0.000 0.970 192 R CB -0.790 29.477 30.300 -0.056 0.000 0.864 192 R HN 0.383 nan 8.270 nan 0.000 0.440 193 G N 0.469 109.184 108.800 -0.141 0.000 2.160 193 G HA2 -0.384 3.580 3.960 0.007 0.000 0.251 193 G HA3 -0.384 3.580 3.960 0.007 0.000 0.251 193 G C -0.163 174.698 174.900 -0.065 0.000 1.008 193 G CA 0.429 45.450 45.100 -0.132 0.000 0.724 193 G HN 0.523 nan 8.290 nan 0.000 0.514 194 R N 0.524 121.004 120.500 -0.034 0.000 2.404 194 R HA 0.131 4.475 4.340 0.007 0.000 0.315 194 R C 1.874 178.178 176.300 0.006 0.000 1.032 194 R CA 0.207 56.306 56.100 -0.002 0.000 0.992 194 R CB -0.050 30.265 30.300 0.026 0.000 0.959 194 R HN 0.428 nan 8.270 nan 0.000 0.428 195 N N 3.560 122.265 118.700 0.008 0.000 2.091 195 N HA -0.241 4.504 4.740 0.007 0.000 0.193 195 N C 0.669 176.191 175.510 0.019 0.000 1.021 195 N CA 1.799 54.855 53.050 0.009 0.000 0.862 195 N CB 0.041 38.536 38.487 0.013 0.000 1.018 195 N HN 0.627 nan 8.380 nan 0.000 0.429 196 E N 0.957 121.188 120.200 0.051 0.000 2.150 196 E HA -0.090 4.265 4.350 0.007 0.000 0.193 196 E C 1.214 177.826 176.600 0.022 0.000 0.985 196 E CA 0.822 57.278 56.400 0.093 0.000 0.814 196 E CB -0.032 29.777 29.700 0.181 0.000 0.752 196 E HN 0.505 nan 8.360 nan 0.000 0.466 197 E N 0.071 120.265 120.200 -0.011 0.000 2.479 197 E HA 0.001 4.355 4.350 0.007 0.000 0.193 197 E C 1.307 177.832 176.600 -0.124 0.000 1.049 197 E CA -0.084 56.243 56.400 -0.123 0.000 0.870 197 E CB 0.281 29.978 29.700 -0.005 0.000 0.944 197 E HN 0.159 nan 8.360 nan 0.000 0.492 198 Q N -0.320 119.438 119.800 -0.070 0.000 2.291 198 Q HA -0.044 4.301 4.340 0.007 0.000 0.205 198 Q C 1.926 177.894 176.000 -0.054 0.000 0.970 198 Q CA 1.094 56.877 55.803 -0.032 0.000 0.876 198 Q CB -0.051 28.686 28.738 -0.001 0.000 0.935 198 Q HN 0.317 nan 8.270 nan 0.000 0.455 199 G N -0.046 108.686 108.800 -0.112 0.000 3.042 199 G HA2 0.145 4.110 3.960 0.007 0.000 0.212 199 G HA3 0.145 4.110 3.960 0.007 0.000 0.212 199 G C 0.576 175.379 174.900 -0.161 0.000 1.166 199 G CA -0.383 44.649 45.100 -0.112 0.000 0.767 199 G HN 0.184 nan 8.290 nan 0.000 0.546 200 I N 3.278 123.709 120.570 -0.231 0.000 2.662 200 I HA 0.111 4.285 4.170 0.007 0.000 0.285 200 I C -1.549 174.526 176.117 -0.070 0.000 1.161 200 I CA -1.387 59.769 61.300 -0.239 0.000 1.415 200 I CB 0.817 38.669 38.000 -0.247 0.000 1.385 200 I HN 0.026 nan 8.210 nan 0.000 0.552 201 P HA 0.024 nan 4.420 nan 0.000 0.274 201 P C 0.596 177.953 177.300 0.094 0.000 1.231 201 P CA -0.559 62.561 63.100 0.034 0.000 0.790 201 P CB 1.292 33.016 31.700 0.039 0.000 0.951 202 L N 2.224 123.491 121.223 0.074 0.000 2.089 202 L HA -0.216 4.128 4.340 0.007 0.000 0.213 202 L C 2.386 179.322 176.870 0.110 0.000 1.079 202 L CA 2.023 56.913 54.840 0.082 0.000 0.758 202 L CB -1.258 40.833 42.059 0.053 0.000 0.891 202 L HN 0.556 nan 8.230 nan 0.000 0.433 203 E N -1.841 118.426 120.200 0.111 0.000 2.070 203 E HA -0.331 4.023 4.350 0.007 0.000 0.197 203 E C 2.225 178.922 176.600 0.161 0.000 1.004 203 E CA 1.758 58.231 56.400 0.121 0.000 0.805 203 E CB -0.414 29.347 29.700 0.101 0.000 0.744 203 E HN 0.644 nan 8.360 nan 0.000 0.451 204 Y N 0.819 121.154 120.300 0.059 0.000 2.181 204 Y HA -0.172 4.383 4.550 0.008 0.000 0.288 204 Y C 1.949 177.908 175.900 0.098 0.000 1.146 204 Y CA 1.620 59.764 58.100 0.074 0.000 1.164 204 Y CB -0.128 38.372 38.460 0.067 0.000 0.982 204 Y HN 0.035 nan 8.280 nan 0.000 0.515 205 L N -0.197 121.147 121.223 0.201 0.000 2.083 205 L HA -0.201 4.143 4.340 0.007 0.000 0.209 205 L C 2.386 179.317 176.870 0.102 0.000 1.083 205 L CA 1.571 56.488 54.840 0.128 0.000 0.752 205 L CB -0.516 41.627 42.059 0.140 0.000 0.899 205 L HN 0.262 nan 8.230 nan 0.000 0.433 206 E N 0.216 120.490 120.200 0.124 0.000 2.072 206 E HA -0.208 4.147 4.350 0.007 0.000 0.191 206 E C 2.185 178.956 176.600 0.284 0.000 0.985 206 E CA 0.984 57.505 56.400 0.202 0.000 0.801 206 E CB 0.086 29.920 29.700 0.224 0.000 0.750 206 E HN 0.426 nan 8.360 nan 0.000 0.452 207 K N 0.475 120.961 120.400 0.144 0.000 2.063 207 K HA -0.148 4.177 4.320 0.007 0.000 0.208 207 K C 2.210 178.830 176.600 0.033 0.000 1.048 207 K CA 1.005 57.339 56.287 0.079 0.000 0.928 207 K CB -0.154 32.316 32.500 -0.050 0.000 0.713 207 K HN 0.166 nan 8.250 nan 0.000 0.442 208 L N -0.183 121.007 121.223 -0.054 0.000 2.156 208 L HA -0.149 4.195 4.340 0.007 0.000 0.208 208 L C 2.553 179.528 176.870 0.175 0.000 1.095 208 L CA 0.928 55.732 54.840 -0.060 0.000 0.770 208 L CB -0.499 41.473 42.059 -0.145 0.000 0.914 208 L HN 0.265 nan 8.230 nan 0.000 0.439 209 H N -0.219 118.893 119.070 0.069 0.000 2.267 209 H HA -0.232 4.329 4.556 0.008 0.000 0.297 209 H C 2.091 177.426 175.328 0.011 0.000 1.080 209 H CA 2.119 58.176 56.048 0.016 0.000 1.278 209 H CB -0.348 29.326 29.762 -0.146 0.000 1.365 209 H HN 0.212 nan 8.280 nan 0.000 0.489 210 Y N 0.577 120.903 120.300 0.044 0.000 2.333 210 Y HA -0.126 4.428 4.550 0.006 0.000 0.290 210 Y C 2.594 178.488 175.900 -0.010 0.000 1.144 210 Y CA 1.287 59.383 58.100 -0.007 0.000 1.228 210 Y CB 0.001 38.499 38.460 0.063 0.000 0.985 210 Y HN 0.190 nan 8.280 nan 0.000 0.542 211 K N -0.941 119.522 120.400 0.105 0.000 2.097 211 K HA -0.163 4.161 4.320 0.007 0.000 0.205 211 K C 1.610 178.207 176.600 -0.005 0.000 1.050 211 K CA 1.491 57.788 56.287 0.016 0.000 0.938 211 K CB -0.206 32.239 32.500 -0.091 0.000 0.718 211 K HN 0.427 nan 8.250 nan 0.000 0.442 212 H N 0.528 119.580 119.070 -0.029 0.000 2.389 212 H HA -0.031 4.529 4.556 0.008 0.000 0.299 212 H C 1.899 177.071 175.328 -0.261 0.000 1.081 212 H CA 1.185 57.170 56.048 -0.104 0.000 1.345 212 H CB 0.308 29.999 29.762 -0.118 0.000 1.393 212 H HN 0.155 nan 8.280 nan 0.000 0.520 213 E N -0.183 119.959 120.200 -0.098 0.000 2.106 213 E HA -0.141 4.213 4.350 0.007 0.000 0.192 213 E C 2.346 178.899 176.600 -0.078 0.000 0.984 213 E CA 0.863 57.165 56.400 -0.163 0.000 0.806 213 E CB -0.209 29.372 29.700 -0.199 0.000 0.750 213 E HN 0.279 nan 8.360 nan 0.000 0.458 214 S N 0.128 115.889 115.700 0.102 0.000 2.368 214 S HA -0.146 4.329 4.470 0.007 0.000 0.224 214 S C 1.590 176.284 174.600 0.157 0.000 1.029 214 S CA 1.119 59.431 58.200 0.187 0.000 0.988 214 S CB -0.193 63.105 63.200 0.164 0.000 0.838 214 S HN 0.447 nan 8.310 nan 0.000 0.462 215 W N 1.350 122.581 121.300 -0.116 0.000 2.443 215 W HA 0.260 4.922 4.660 0.003 0.000 0.296 215 W C 1.514 177.924 176.519 -0.180 0.000 1.202 215 W CA 0.876 58.132 57.345 -0.149 0.000 1.312 215 W CB -0.466 28.886 29.460 -0.180 0.000 1.120 215 W HN 0.299 nan 8.180 nan 0.000 0.536 216 L N -0.355 120.652 121.223 -0.360 0.000 2.642 216 L HA 0.083 4.427 4.340 0.007 0.000 0.233 216 L C 1.832 178.491 176.870 -0.352 0.000 1.077 216 L CA -0.096 54.372 54.840 -0.620 0.000 0.879 216 L CB -0.236 41.199 42.059 -1.040 0.000 1.151 216 L HN -0.009 nan 8.230 nan 0.000 0.495 217 L N -0.999 120.050 121.223 -0.289 0.000 2.276 217 L HA 0.103 4.447 4.340 0.007 0.000 0.194 217 L C 2.488 179.203 176.870 -0.258 0.000 1.099 217 L CA 1.480 56.153 54.840 -0.278 0.000 0.800 217 L CB -0.437 41.381 42.059 -0.401 0.000 0.994 217 L HN 0.116 nan 8.230 nan 0.000 0.475 218 H N 0.838 119.904 119.070 -0.007 0.000 2.512 218 H HA 0.191 4.751 4.556 0.006 0.000 0.279 218 H C 0.300 175.626 175.328 -0.002 0.000 0.999 218 H CA 0.575 56.627 56.048 0.006 0.000 1.283 218 H CB -0.041 29.736 29.762 0.025 0.000 1.421 218 H HN 0.290 nan 8.280 nan 0.000 0.554 219 R N 0.306 120.840 120.500 0.057 0.000 3.516 219 R HA -0.152 4.193 4.340 0.007 0.000 0.271 219 R C 0.732 177.079 176.300 0.078 0.000 1.098 219 R CA 0.938 57.061 56.100 0.038 0.000 0.732 219 R CB -2.639 27.655 30.300 -0.010 0.000 1.152 219 R HN 0.531 nan 8.270 nan 0.000 0.455 220 T N -2.817 111.805 114.554 0.113 0.000 3.044 220 T HA 0.175 4.529 4.350 0.007 0.000 0.250 220 T C 0.847 175.589 174.700 0.070 0.000 1.081 220 T CA -0.226 61.924 62.100 0.084 0.000 1.040 220 T CB 0.396 69.313 68.868 0.082 0.000 0.962 220 T HN 0.287 nan 8.240 nan 0.000 0.506 221 L N 3.374 124.654 121.223 0.094 0.000 2.361 221 L HA 0.324 4.669 4.340 0.007 0.000 0.278 221 L C 0.262 177.118 176.870 -0.022 0.000 1.113 221 L CA -0.645 54.222 54.840 0.046 0.000 0.849 221 L CB 0.465 42.554 42.059 0.051 0.000 1.155 221 L HN 0.242 nan 8.230 nan 0.000 0.452 222 K N 3.192 123.562 120.400 -0.050 0.000 2.172 222 K HA 0.556 4.881 4.320 0.007 0.000 0.276 222 K C -0.391 176.069 176.600 -0.233 0.000 1.013 222 K CA -0.555 55.675 56.287 -0.095 0.000 0.913 222 K CB 1.368 33.846 32.500 -0.036 0.000 1.055 222 K HN 0.608 nan 8.250 nan 0.000 0.461 223 T N -1.878 112.481 114.554 -0.324 0.000 2.858 223 T HA 0.216 4.570 4.350 0.007 0.000 0.285 223 T C 0.235 174.780 174.700 -0.259 0.000 1.052 223 T CA -0.974 60.791 62.100 -0.559 0.000 1.009 223 T CB 1.256 69.635 68.868 -0.816 0.000 1.241 223 T HN 0.755 nan 8.240 nan 0.000 0.542 224 N N -0.763 117.752 118.700 -0.309 0.000 2.313 224 N HA 0.210 4.955 4.740 0.007 0.000 0.207 224 N C -1.164 173.894 175.510 -0.754 0.000 1.141 224 N CA -0.292 52.455 53.050 -0.504 0.000 0.830 224 N CB 0.012 38.146 38.487 -0.588 0.000 1.008 224 N HN 0.476 nan 8.380 nan 0.000 0.481 225 F N -0.275 119.699 119.950 0.040 0.000 2.771 225 F HA 0.318 4.848 4.527 0.004 0.000 0.365 225 F C 0.498 176.291 175.800 -0.011 0.000 1.169 225 F CA -1.063 56.990 58.000 0.089 0.000 1.093 225 F CB 1.292 40.381 39.000 0.148 0.000 1.363 225 F HN -0.160 nan 8.300 nan 0.000 0.496 226 D N 1.432 121.938 120.400 0.177 0.000 2.117 226 D HA -0.233 4.411 4.640 0.007 0.000 0.197 226 D C 2.162 178.517 176.300 0.092 0.000 0.987 226 D CA 1.799 55.856 54.000 0.094 0.000 0.829 226 D CB -0.264 40.590 40.800 0.089 0.000 0.961 226 D HN 0.721 nan 8.370 nan 0.000 0.460 227 Y N 0.901 121.234 120.300 0.055 0.000 2.241 227 Y HA -0.141 4.409 4.550 0.000 0.000 0.286 227 Y C 2.131 178.038 175.900 0.013 0.000 1.166 227 Y CA 0.835 58.955 58.100 0.033 0.000 1.203 227 Y CB -0.858 37.626 38.460 0.040 0.000 0.977 227 Y HN -0.103 nan 8.280 nan 0.000 0.529 228 L N 0.553 121.309 121.223 -0.779 0.000 2.261 228 L HA -0.235 4.110 4.340 0.007 0.000 0.216 228 L C 2.798 179.525 176.870 -0.238 0.000 1.114 228 L CA 1.623 56.075 54.840 -0.645 0.000 0.777 228 L CB -0.538 41.177 42.059 -0.574 0.000 0.910 228 L HN 0.439 nan 8.230 nan 0.000 0.440 229 Q N -0.309 119.410 119.800 -0.133 0.000 2.230 229 Q HA -0.154 4.190 4.340 0.007 0.000 0.202 229 Q C 1.308 177.282 176.000 -0.043 0.000 0.963 229 Q CA 0.968 56.737 55.803 -0.058 0.000 0.866 229 Q CB 0.393 29.115 28.738 -0.026 0.000 0.931 229 Q HN 0.492 nan 8.270 nan 0.000 0.452 230 E N -0.628 119.553 120.200 -0.032 0.000 2.498 230 E HA 0.088 4.442 4.350 0.007 0.000 0.203 230 E C 0.053 176.654 176.600 0.001 0.000 1.013 230 E CA -0.048 56.351 56.400 -0.003 0.000 0.927 230 E CB 0.594 30.309 29.700 0.026 0.000 1.012 230 E HN 0.037 nan 8.360 nan 0.000 0.482 231 V N 4.766 124.664 119.914 -0.028 0.000 2.557 231 V HA -0.007 4.117 4.120 0.007 0.000 0.301 231 V C -2.054 174.048 176.094 0.013 0.000 1.026 231 V CA -0.679 61.619 62.300 -0.003 0.000 1.137 231 V CB -0.113 31.672 31.823 -0.063 0.000 0.917 231 V HN 0.008 nan 8.190 nan 0.000 0.484 232 P HA 0.229 nan 4.420 nan 0.000 0.266 232 P C -0.547 176.886 177.300 0.222 0.000 1.195 232 P CA 0.264 63.465 63.100 0.168 0.000 0.768 232 P CB 0.400 32.223 31.700 0.206 0.000 0.838 233 I N 2.902 123.528 120.570 0.093 0.000 2.498 233 I HA 0.313 4.487 4.170 0.007 0.000 0.290 233 I C -0.503 175.413 176.117 -0.335 0.000 1.032 233 I CA -1.046 60.189 61.300 -0.109 0.000 1.073 233 I CB 1.894 39.793 38.000 -0.169 0.000 1.251 233 I HN 0.143 nan 8.210 nan 0.000 0.426 234 L N 6.266 127.070 121.223 -0.697 0.000 2.287 234 L HA 0.520 4.864 4.340 0.007 0.000 0.287 234 L C -0.365 176.288 176.870 -0.362 0.000 1.022 234 L CA 0.373 54.765 54.840 -0.746 0.000 0.814 234 L CB 1.468 42.750 42.059 -1.295 0.000 1.217 234 L HN 0.510 nan 8.230 nan 0.000 0.420 235 T N 6.689 121.101 114.554 -0.236 0.000 2.749 235 T HA 0.543 4.898 4.350 0.007 0.000 0.287 235 T C -0.264 174.314 174.700 -0.203 0.000 0.970 235 T CA -0.200 61.790 62.100 -0.183 0.000 0.980 235 T CB 0.560 69.364 68.868 -0.107 0.000 0.924 235 T HN 0.425 nan 8.240 nan 0.000 0.456 236 L N 3.335 124.410 121.223 -0.246 0.000 2.319 236 L HA 0.387 4.731 4.340 0.007 0.000 0.281 236 L C 0.153 176.896 176.870 -0.211 0.000 1.005 236 L CA -1.011 53.716 54.840 -0.189 0.000 0.828 236 L CB 1.372 43.332 42.059 -0.164 0.000 1.227 236 L HN 0.553 nan 8.230 nan 0.000 0.415 237 D N 3.334 123.644 120.400 -0.150 0.000 2.338 237 D HA 0.105 4.749 4.640 0.007 0.000 0.255 237 D C 0.488 176.742 176.300 -0.077 0.000 1.237 237 D CA -0.088 53.835 54.000 -0.129 0.000 0.883 237 D CB 1.686 42.433 40.800 -0.089 0.000 1.087 237 D HN 0.328 nan 8.370 nan 0.000 0.485 238 V N 1.834 121.705 119.914 -0.071 0.000 3.043 238 V HA 0.245 4.370 4.120 0.007 0.000 0.357 238 V C 1.189 177.301 176.094 0.029 0.000 1.372 238 V CA -0.550 61.757 62.300 0.012 0.000 1.214 238 V CB -0.099 31.754 31.823 0.050 0.000 1.224 238 V HN 0.347 nan 8.190 nan 0.000 0.507 239 N N 1.272 119.971 118.700 -0.002 0.000 2.309 239 N HA -0.040 4.704 4.740 0.007 0.000 0.182 239 N C 0.871 176.399 175.510 0.031 0.000 1.018 239 N CA 0.839 53.893 53.050 0.007 0.000 0.876 239 N CB 0.236 38.713 38.487 -0.017 0.000 0.972 239 N HN 0.653 nan 8.380 nan 0.000 0.434 240 E N 1.058 121.278 120.200 0.034 0.000 2.376 240 E HA 0.048 4.402 4.350 0.007 0.000 0.254 240 E C -0.292 176.358 176.600 0.084 0.000 1.213 240 E CA -0.288 56.138 56.400 0.043 0.000 0.945 240 E CB 0.633 30.347 29.700 0.023 0.000 1.057 240 E HN 0.073 nan 8.360 nan 0.000 0.479 241 D N 0.533 120.981 120.400 0.080 0.000 2.425 241 D HA -0.052 4.592 4.640 0.007 0.000 0.247 241 D C 0.777 177.168 176.300 0.151 0.000 1.147 241 D CA 0.138 54.209 54.000 0.117 0.000 0.879 241 D CB 0.423 41.273 40.800 0.084 0.000 1.179 241 D HN 0.288 nan 8.370 nan 0.000 0.456 242 F N 4.322 124.308 119.950 0.060 0.000 2.161 242 F HA -0.233 4.298 4.527 0.007 0.000 0.300 242 F C 2.139 177.995 175.800 0.093 0.000 1.089 242 F CA 1.463 59.514 58.000 0.084 0.000 1.282 242 F CB 0.174 39.220 39.000 0.076 0.000 1.010 242 F HN 0.406 nan 8.300 nan 0.000 0.485 243 K N -0.480 119.991 120.400 0.118 0.000 2.032 243 K HA -0.191 4.133 4.320 0.007 0.000 0.209 243 K C 1.560 178.161 176.600 0.001 0.000 1.048 243 K CA 1.776 58.082 56.287 0.033 0.000 0.927 243 K CB -0.661 31.867 32.500 0.046 0.000 0.712 243 K HN 0.284 nan 8.250 nan 0.000 0.441 244 D N 0.860 121.264 120.400 0.008 0.000 2.224 244 D HA -0.059 4.585 4.640 0.007 0.000 0.205 244 D C 1.581 177.865 176.300 -0.027 0.000 0.965 244 D CA 0.876 54.877 54.000 0.001 0.000 0.852 244 D CB 0.111 40.917 40.800 0.010 0.000 0.947 244 D HN 0.101 nan 8.370 nan 0.000 0.494 245 K N 0.024 120.383 120.400 -0.068 0.000 2.361 245 K HA -0.002 4.323 4.320 0.007 0.000 0.194 245 K C 1.712 178.208 176.600 -0.174 0.000 1.032 245 K CA -0.204 56.022 56.287 -0.101 0.000 1.048 245 K CB -0.341 32.113 32.500 -0.076 0.000 0.842 245 K HN 0.223 nan 8.250 nan 0.000 0.526 246 Y N 3.142 123.209 120.300 -0.389 0.000 2.069 246 Y HA -0.273 4.282 4.550 0.007 0.000 0.278 246 Y C 1.868 177.637 175.900 -0.219 0.000 1.175 246 Y CA 1.889 59.712 58.100 -0.462 0.000 1.134 246 Y CB 0.096 38.285 38.460 -0.451 0.000 0.965 246 Y HN 0.025 nan 8.280 nan 0.000 0.498 247 E N -0.006 120.003 120.200 -0.319 0.000 2.077 247 E HA -0.182 4.172 4.350 0.007 0.000 0.193 247 E C 2.459 178.904 176.600 -0.259 0.000 0.989 247 E CA 1.568 57.758 56.400 -0.350 0.000 0.800 247 E CB -0.594 29.034 29.700 -0.120 0.000 0.746 247 E HN 0.667 nan 8.360 nan 0.000 0.452 248 S N 1.065 116.665 115.700 -0.167 0.000 2.383 248 S HA -0.076 4.398 4.470 0.007 0.000 0.227 248 S C 2.276 176.816 174.600 -0.100 0.000 1.026 248 S CA 0.649 58.785 58.200 -0.107 0.000 0.981 248 S CB -0.620 62.538 63.200 -0.069 0.000 0.818 248 S HN 0.150 nan 8.310 nan 0.000 0.472 249 L N 1.114 122.261 121.223 -0.127 0.000 2.046 249 L HA -0.054 4.290 4.340 0.007 0.000 0.208 249 L C 2.743 179.590 176.870 -0.039 0.000 1.077 249 L CA 0.991 55.806 54.840 -0.042 0.000 0.747 249 L CB -0.905 41.164 42.059 0.017 0.000 0.896 249 L HN 0.233 nan 8.230 nan 0.000 0.432 250 V N 0.054 119.845 119.914 -0.205 0.000 2.255 250 V HA -0.309 3.816 4.120 0.007 0.000 0.247 250 V C 2.433 178.505 176.094 -0.037 0.000 1.051 250 V CA 1.948 64.146 62.300 -0.170 0.000 1.018 250 V CB -0.534 31.055 31.823 -0.388 0.000 0.641 250 V HN 0.453 nan 8.190 nan 0.000 0.445 251 E N -0.046 120.115 120.200 -0.065 0.000 2.070 251 E HA -0.287 4.067 4.350 0.007 0.000 0.197 251 E C 2.313 178.943 176.600 0.050 0.000 1.004 251 E CA 1.680 58.076 56.400 -0.007 0.000 0.805 251 E CB -0.198 29.485 29.700 -0.028 0.000 0.744 251 E HN 0.585 nan 8.360 nan 0.000 0.451 252 K N 0.234 120.662 120.400 0.047 0.000 2.148 252 K HA -0.092 4.232 4.320 0.007 0.000 0.204 252 K C 2.165 178.865 176.600 0.167 0.000 1.050 252 K CA 0.932 57.268 56.287 0.082 0.000 0.942 252 K CB 0.039 32.560 32.500 0.035 0.000 0.724 252 K HN 0.002 nan 8.250 nan 0.000 0.446 253 V N 1.796 121.829 119.914 0.198 0.000 2.307 253 V HA -0.234 3.890 4.120 0.007 0.000 0.245 253 V C 2.034 178.333 176.094 0.341 0.000 1.045 253 V CA 1.675 64.160 62.300 0.308 0.000 1.024 253 V CB -0.351 31.659 31.823 0.311 0.000 0.651 253 V HN 0.263 nan 8.190 nan 0.000 0.449 254 K N -0.020 120.562 120.400 0.302 0.000 2.026 254 K HA -0.245 4.079 4.320 0.007 0.000 0.208 254 K C 2.249 178.971 176.600 0.204 0.000 1.048 254 K CA 1.901 58.363 56.287 0.292 0.000 0.929 254 K CB -0.227 32.395 32.500 0.203 0.000 0.713 254 K HN 0.528 nan 8.250 nan 0.000 0.439 255 E N 0.348 120.650 120.200 0.169 0.000 2.058 255 E HA -0.232 4.122 4.350 0.007 0.000 0.194 255 E C 1.841 178.546 176.600 0.174 0.000 0.997 255 E CA 1.283 57.767 56.400 0.140 0.000 0.801 255 E CB -0.126 29.645 29.700 0.119 0.000 0.746 255 E HN 0.320 nan 8.360 nan 0.000 0.450 256 F N 0.635 120.623 119.950 0.064 0.000 2.146 256 F HA -0.156 4.375 4.527 0.006 0.000 0.298 256 F C 1.867 177.691 175.800 0.040 0.000 1.096 256 F CA 1.044 59.072 58.000 0.046 0.000 1.275 256 F CB 0.040 39.070 39.000 0.050 0.000 1.008 256 F HN -0.002 nan 8.300 nan 0.000 0.480 257 L N 0.298 121.487 121.223 -0.056 0.000 2.141 257 L HA -0.208 4.137 4.340 0.007 0.000 0.209 257 L C 2.728 179.524 176.870 -0.123 0.000 1.094 257 L CA 1.443 56.180 54.840 -0.172 0.000 0.763 257 L CB -0.968 41.102 42.059 0.018 0.000 0.908 257 L HN 0.289 nan 8.230 nan 0.000 0.437 258 S N -1.465 114.221 115.700 -0.023 0.000 2.447 258 S HA -0.162 4.312 4.470 0.007 0.000 0.233 258 S C 1.928 176.498 174.600 -0.050 0.000 1.006 258 S CA 1.231 59.426 58.200 -0.009 0.000 0.957 258 S CB -0.875 62.344 63.200 0.033 0.000 0.773 258 S HN 0.573 nan 8.310 nan 0.000 0.507 259 T N -0.614 113.884 114.554 -0.094 0.000 3.129 259 T HA 0.406 4.760 4.350 0.007 0.000 0.251 259 T C 0.497 175.104 174.700 -0.154 0.000 1.117 259 T CA -0.362 61.680 62.100 -0.097 0.000 1.034 259 T CB -0.478 68.354 68.868 -0.061 0.000 0.968 259 T HN 0.339 nan 8.240 nan 0.000 0.526 260 L N 0.000 121.094 121.223 -0.215 0.000 2.949 260 L HA 0.000 4.344 4.340 0.007 0.000 0.249 260 L CA 0.000 54.709 54.840 -0.218 0.000 0.813 260 L CB 0.000 41.856 42.059 -0.338 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502