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 3p6y_1_N DATA FIRST_RESID 34 DATA SEQUENCE ERTINLYPLT NYTFGTKEPL YEKDSSVAAR FQRMREEFDK IGMRRTVEGV DATA SEQUENCE LIVHEHRLPH VLLLQLGTTF FKLPGGELNP GEDEVEGLKR LMTEILGRQD DATA SEQUENCE GVLQDWVIDD CIGNWWRPNF EPPQYPYIPA HITKPKEHKK LFLVQLQEKA DATA SEQUENCE LFAVPKNYKL VAAPLFELYD NAPGYGPIIS SLPQLLSRFN FIYNLEH 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.583 176.600 -0.028 0.000 1.382 34 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 34 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 35 R N 1.216 121.700 120.500 -0.027 0.000 2.298 35 R HA 0.549 4.888 4.340 -0.003 0.000 0.310 35 R C -0.501 175.821 176.300 0.037 0.000 1.068 35 R CA -0.188 55.944 56.100 0.053 0.000 0.957 35 R CB 1.166 31.579 30.300 0.188 0.000 1.003 35 R HN 0.622 nan 8.270 nan 0.000 0.454 36 T N 4.962 119.525 114.554 0.015 0.000 2.772 36 T HA 0.435 4.783 4.350 -0.003 0.000 0.288 36 T C 0.066 174.742 174.700 -0.040 0.000 0.994 36 T CA -0.470 61.611 62.100 -0.031 0.000 0.951 36 T CB 0.697 69.551 68.868 -0.023 0.000 0.933 36 T HN 0.219 nan 8.240 nan 0.000 0.447 37 I N 3.700 124.210 120.570 -0.100 0.000 2.406 37 I HA 0.346 4.515 4.170 -0.003 0.000 0.290 37 I C 0.128 176.217 176.117 -0.046 0.000 0.999 37 I CA -1.030 60.224 61.300 -0.075 0.000 1.124 37 I CB 1.618 39.526 38.000 -0.153 0.000 1.289 37 I HN 0.477 nan 8.210 nan 0.000 0.441 38 N N 6.930 125.605 118.700 -0.042 0.000 2.408 38 N HA 0.404 5.143 4.740 -0.003 0.000 0.257 38 N C -0.607 174.757 175.510 -0.243 0.000 1.064 38 N CA -0.195 52.750 53.050 -0.175 0.000 0.952 38 N CB 1.433 39.853 38.487 -0.111 0.000 1.093 38 N HN 0.439 nan 8.380 nan 0.000 0.490 39 L N 2.827 123.831 121.223 -0.365 0.000 2.344 39 L HA 0.498 4.837 4.340 -0.003 0.000 0.272 39 L C -0.663 175.974 176.870 -0.389 0.000 1.035 39 L CA -0.798 53.907 54.840 -0.225 0.000 0.807 39 L CB 0.763 42.735 42.059 -0.145 0.000 1.237 39 L HN 0.386 nan 8.230 nan 0.000 0.442 40 Y N 0.441 120.964 120.300 0.372 0.000 2.576 40 Y HA 0.461 5.010 4.550 -0.002 0.000 0.346 40 Y C -2.325 173.760 175.900 0.308 0.000 1.018 40 Y CA -2.650 55.651 58.100 0.335 0.000 1.050 40 Y CB 1.424 39.971 38.460 0.145 0.000 1.280 40 Y HN 0.367 nan 8.280 nan 0.000 0.474 41 P HA 0.068 nan 4.420 nan 0.000 0.275 41 P C 0.626 177.950 177.300 0.041 0.000 1.228 41 P CA -0.310 62.706 63.100 -0.139 0.000 0.786 41 P CB 0.959 32.560 31.700 -0.165 0.000 0.927 42 L N 3.217 124.455 121.223 0.025 0.000 2.197 42 L HA -0.215 4.123 4.340 -0.003 0.000 0.215 42 L C 2.011 179.000 176.870 0.198 0.000 1.095 42 L CA 2.708 57.682 54.840 0.223 0.000 0.764 42 L CB -1.512 40.607 42.059 0.100 0.000 0.897 42 L HN 0.491 nan 8.230 nan 0.000 0.436 43 T N -4.414 110.158 114.554 0.031 0.000 2.915 43 T HA -0.126 4.222 4.350 -0.003 0.000 0.269 43 T C 1.752 176.377 174.700 -0.124 0.000 1.071 43 T CA 1.239 63.328 62.100 -0.019 0.000 1.132 43 T CB -0.644 68.201 68.868 -0.039 0.000 0.878 43 T HN 0.309 nan 8.240 nan 0.000 0.479 44 N N 0.837 119.392 118.700 -0.242 0.000 2.364 44 N HA 0.020 4.758 4.740 -0.003 0.000 0.183 44 N C -0.620 174.476 175.510 -0.690 0.000 1.022 44 N CA 0.726 53.469 53.050 -0.512 0.000 0.883 44 N CB -0.347 37.710 38.487 -0.717 0.000 0.965 44 N HN 0.595 nan 8.380 nan 0.000 0.438 45 Y N -0.968 119.207 120.300 -0.209 0.000 2.331 45 Y HA 0.346 4.895 4.550 -0.002 0.000 0.338 45 Y C 0.576 176.087 175.900 -0.649 0.000 0.992 45 Y CA -1.058 56.763 58.100 -0.465 0.000 1.121 45 Y CB 1.458 39.670 38.460 -0.414 0.000 1.184 45 Y HN -0.314 nan 8.280 nan 0.000 0.469 46 T N 4.489 118.725 114.554 -0.530 0.000 2.749 46 T HA 0.546 4.895 4.350 -0.003 0.000 0.287 46 T C -1.160 173.270 174.700 -0.450 0.000 0.970 46 T CA -0.508 61.356 62.100 -0.393 0.000 0.980 46 T CB -0.278 68.455 68.868 -0.225 0.000 0.924 46 T HN 0.335 nan 8.240 nan 0.000 0.456 47 F N 4.154 124.153 119.950 0.081 0.000 2.334 47 F HA 0.573 5.099 4.527 -0.002 0.000 0.367 47 F C 1.125 176.973 175.800 0.081 0.000 1.115 47 F CA -0.697 57.379 58.000 0.126 0.000 1.116 47 F CB 1.142 40.235 39.000 0.156 0.000 1.230 47 F HN 0.742 nan 8.300 nan 0.000 0.484 48 G N 1.444 110.371 108.800 0.211 0.000 2.532 48 G HA2 0.621 4.580 3.960 -0.003 0.000 0.291 48 G HA3 0.621 4.580 3.960 -0.003 0.000 0.291 48 G C -0.762 174.229 174.900 0.152 0.000 1.349 48 G CA -0.531 44.652 45.100 0.138 0.000 1.038 48 G HN 0.449 nan 8.290 nan 0.000 0.518 49 T N -0.424 114.192 114.554 0.102 0.000 2.907 49 T HA 0.626 4.974 4.350 -0.003 0.000 0.292 49 T C -0.273 174.469 174.700 0.069 0.000 1.043 49 T CA -0.722 61.431 62.100 0.088 0.000 1.003 49 T CB 2.116 71.025 68.868 0.068 0.000 1.084 49 T HN 0.827 nan 8.240 nan 0.000 0.483 50 K N -0.052 120.385 120.400 0.061 0.000 2.430 50 K HA 0.649 4.968 4.320 -0.003 0.000 0.268 50 K C -1.073 175.544 176.600 0.028 0.000 1.043 50 K CA -1.128 55.186 56.287 0.045 0.000 0.899 50 K CB 1.102 33.632 32.500 0.049 0.000 1.472 50 K HN 0.183 nan 8.250 nan 0.000 0.451 51 E N 1.487 121.699 120.200 0.019 0.000 2.437 51 E HA 0.107 4.455 4.350 -0.003 0.000 0.263 51 E C -2.198 174.382 176.600 -0.033 0.000 1.030 51 E CA -1.630 54.772 56.400 0.004 0.000 0.934 51 E CB -0.124 29.584 29.700 0.014 0.000 0.943 51 E HN 0.380 nan 8.360 nan 0.000 0.444 52 P HA -0.012 nan 4.420 nan 0.000 0.265 52 P C -0.528 176.568 177.300 -0.339 0.000 1.193 52 P CA 0.052 62.986 63.100 -0.275 0.000 0.765 52 P CB 0.328 31.783 31.700 -0.408 0.000 0.823 53 L N 5.399 126.434 121.223 -0.313 0.000 2.318 53 L HA 0.416 4.755 4.340 -0.003 0.000 0.277 53 L C -1.292 175.465 176.870 -0.190 0.000 1.008 53 L CA -0.553 54.191 54.840 -0.160 0.000 0.846 53 L CB 0.199 42.258 42.059 -0.000 0.000 1.220 53 L HN 0.214 nan 8.230 nan 0.000 0.423 54 Y N 2.559 122.896 120.300 0.062 0.000 2.334 54 Y HA 0.412 4.961 4.550 -0.002 0.000 0.328 54 Y C 0.711 176.628 175.900 0.028 0.000 1.130 54 Y CA -0.619 57.495 58.100 0.023 0.000 1.163 54 Y CB 0.892 39.346 38.460 -0.011 0.000 1.207 54 Y HN 0.525 nan 8.280 nan 0.000 0.471 55 E N 1.929 122.233 120.200 0.173 0.000 2.408 55 E HA 0.007 4.356 4.350 -0.003 0.000 0.259 55 E C 0.419 177.056 176.600 0.062 0.000 1.110 55 E CA -0.219 56.236 56.400 0.092 0.000 0.929 55 E CB 0.736 30.464 29.700 0.047 0.000 0.971 55 E HN 0.657 nan 8.360 nan 0.000 0.438 56 K N 0.632 121.050 120.400 0.029 0.000 2.365 56 K HA -0.041 4.278 4.320 -0.003 0.000 0.199 56 K C -0.242 176.351 176.600 -0.012 0.000 1.045 56 K CA 0.730 57.024 56.287 0.011 0.000 0.962 56 K CB 0.223 32.726 32.500 0.005 0.000 0.759 56 K HN 0.390 nan 8.250 nan 0.000 0.469 57 D N -0.880 119.504 120.400 -0.028 0.000 2.375 57 D HA 0.151 4.789 4.640 -0.003 0.000 0.247 57 D C 0.520 176.784 176.300 -0.060 0.000 1.061 57 D CA -0.042 53.928 54.000 -0.051 0.000 0.834 57 D CB 1.977 42.730 40.800 -0.078 0.000 1.247 57 D HN 0.010 nan 8.370 nan 0.000 0.489 58 S N 1.058 116.722 115.700 -0.061 0.000 2.425 58 S HA 0.053 4.521 4.470 -0.003 0.000 0.225 58 S C 0.978 175.531 174.600 -0.079 0.000 1.024 58 S CA 0.909 59.068 58.200 -0.070 0.000 0.951 58 S CB 0.106 63.268 63.200 -0.065 0.000 0.796 58 S HN 0.472 nan 8.310 nan 0.000 0.498 59 S N -1.541 114.115 115.700 -0.074 0.000 2.685 59 S HA 0.598 5.066 4.470 -0.003 0.000 0.282 59 S C 0.680 175.239 174.600 -0.069 0.000 1.159 59 S CA -0.066 58.091 58.200 -0.071 0.000 0.833 59 S CB 1.163 64.336 63.200 -0.046 0.000 1.151 59 S HN 0.068 nan 8.310 nan 0.000 0.485 60 V N 1.327 121.213 119.914 -0.046 0.000 2.295 60 V HA -0.124 3.994 4.120 -0.003 0.000 0.246 60 V C 3.032 179.193 176.094 0.111 0.000 1.049 60 V CA 2.592 64.895 62.300 0.005 0.000 1.024 60 V CB -1.632 30.235 31.823 0.075 0.000 0.648 60 V HN 1.020 nan 8.190 nan 0.000 0.447 61 A N -0.043 122.841 122.820 0.105 0.000 1.933 61 A HA -0.132 4.186 4.320 -0.003 0.000 0.218 61 A C 2.405 180.038 177.584 0.083 0.000 1.175 61 A CA 2.138 54.250 52.037 0.125 0.000 0.628 61 A CB -0.755 18.281 19.000 0.060 0.000 0.814 61 A HN 0.588 nan 8.150 nan 0.000 0.444 62 A N -0.563 122.268 122.820 0.018 0.000 1.930 62 A HA -0.132 4.186 4.320 -0.003 0.000 0.217 62 A C 2.237 179.802 177.584 -0.033 0.000 1.175 62 A CA 1.601 53.631 52.037 -0.011 0.000 0.627 62 A CB -0.461 18.521 19.000 -0.030 0.000 0.815 62 A HN 0.552 nan 8.150 nan 0.000 0.443 63 R N -1.560 118.890 120.500 -0.084 0.000 2.073 63 R HA -0.112 4.227 4.340 -0.003 0.000 0.234 63 R C 1.563 177.748 176.300 -0.191 0.000 1.134 63 R CA 1.762 57.749 56.100 -0.189 0.000 0.952 63 R CB -0.348 29.744 30.300 -0.347 0.000 0.850 63 R HN 0.464 nan 8.270 nan 0.000 0.433 64 F N 0.691 120.646 119.950 0.007 0.000 2.502 64 F HA -0.061 4.465 4.527 -0.002 0.000 0.298 64 F C 2.476 178.228 175.800 -0.081 0.000 1.111 64 F CA 0.820 58.832 58.000 0.019 0.000 1.445 64 F CB -0.277 38.751 39.000 0.047 0.000 1.081 64 F HN 0.153 nan 8.300 nan 0.000 0.558 65 Q N 0.925 120.764 119.800 0.065 0.000 2.049 65 Q HA -0.128 4.210 4.340 -0.003 0.000 0.198 65 Q C 2.361 178.329 176.000 -0.053 0.000 0.971 65 Q CA 1.550 57.337 55.803 -0.028 0.000 0.833 65 Q CB -0.284 28.445 28.738 -0.014 0.000 0.896 65 Q HN 0.293 nan 8.270 nan 0.000 0.434 66 R N -0.687 119.797 120.500 -0.026 0.000 2.120 66 R HA -0.067 4.271 4.340 -0.003 0.000 0.234 66 R C 2.253 178.564 176.300 0.018 0.000 1.123 66 R CA 1.364 57.457 56.100 -0.011 0.000 0.975 66 R CB -0.205 30.088 30.300 -0.012 0.000 0.866 66 R HN 0.424 nan 8.270 nan 0.000 0.446 67 M N 0.109 119.731 119.600 0.036 0.000 2.117 67 M HA -0.175 4.304 4.480 -0.003 0.000 0.262 67 M C 1.956 178.324 176.300 0.113 0.000 1.065 67 M CA 1.692 57.085 55.300 0.156 0.000 1.114 67 M CB 0.050 32.829 32.600 0.298 0.000 1.361 67 M HN 0.117 nan 8.290 nan 0.000 0.408 68 R N -0.270 120.054 120.500 -0.293 0.000 2.092 68 R HA -0.122 4.217 4.340 -0.003 0.000 0.231 68 R C 1.927 178.177 176.300 -0.084 0.000 1.119 68 R CA 1.545 57.305 56.100 -0.567 0.000 0.970 68 R CB -0.363 29.477 30.300 -0.766 0.000 0.864 68 R HN 0.546 nan 8.270 nan 0.000 0.440 69 E N 0.694 120.870 120.200 -0.039 0.000 2.107 69 E HA -0.159 4.189 4.350 -0.003 0.000 0.191 69 E C 1.729 178.370 176.600 0.069 0.000 0.982 69 E CA 0.956 57.366 56.400 0.015 0.000 0.809 69 E CB 0.115 29.814 29.700 -0.002 0.000 0.756 69 E HN 0.417 nan 8.360 nan 0.000 0.459 70 E N -0.059 120.201 120.200 0.101 0.000 2.216 70 E HA -0.106 4.242 4.350 -0.003 0.000 0.192 70 E C 1.622 178.325 176.600 0.171 0.000 0.988 70 E CA 0.221 56.690 56.400 0.116 0.000 0.834 70 E CB -0.016 29.751 29.700 0.110 0.000 0.772 70 E HN 0.165 nan 8.360 nan 0.000 0.479 71 F N 2.081 122.103 119.950 0.120 0.000 2.234 71 F HA -0.142 4.384 4.527 -0.003 0.000 0.299 71 F C 1.328 177.204 175.800 0.127 0.000 1.087 71 F CA 1.243 59.349 58.000 0.177 0.000 1.340 71 F CB 0.259 39.474 39.000 0.358 0.000 1.031 71 F HN -0.111 nan 8.300 nan 0.000 0.500 72 D N 0.247 120.745 120.400 0.163 0.000 2.355 72 D HA 0.045 4.683 4.640 -0.003 0.000 0.218 72 D C 1.978 178.271 176.300 -0.011 0.000 1.004 72 D CA 1.087 55.122 54.000 0.058 0.000 0.880 72 D CB -0.082 40.784 40.800 0.110 0.000 0.911 72 D HN 0.498 nan 8.370 nan 0.000 0.528 73 K N 0.507 120.901 120.400 -0.010 0.000 2.344 73 K HA 0.383 4.702 4.320 -0.003 0.000 0.229 73 K C 2.099 178.675 176.600 -0.040 0.000 1.112 73 K CA 0.625 56.902 56.287 -0.016 0.000 0.850 73 K CB -1.139 31.366 32.500 0.009 0.000 1.311 73 K HN 0.048 nan 8.250 nan 0.000 0.448 74 I N 0.547 121.104 120.570 -0.022 0.000 2.928 74 I HA 0.434 4.603 4.170 -0.003 0.000 0.266 74 I C 1.880 177.960 176.117 -0.061 0.000 1.234 74 I CA 1.561 62.849 61.300 -0.020 0.000 1.483 74 I CB -1.358 36.654 38.000 0.020 0.000 1.097 74 I HN 1.299 nan 8.210 nan 0.000 0.455 75 G N -0.340 108.364 108.800 -0.160 0.000 2.481 75 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.230 75 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.230 75 G C 0.215 175.075 174.900 -0.067 0.000 1.210 75 G CA 0.079 44.986 45.100 -0.322 0.000 0.936 75 G HN 1.321 nan 8.290 nan 0.000 0.583 76 M N 1.536 121.184 119.600 0.080 0.000 2.219 76 M HA 0.423 4.902 4.480 -0.003 0.000 0.353 76 M C 0.912 177.349 176.300 0.229 0.000 1.304 76 M CA -0.335 55.146 55.300 0.302 0.000 1.115 76 M CB 0.448 33.222 32.600 0.290 0.000 1.664 76 M HN 0.688 nan 8.290 nan 0.000 0.459 77 R N 4.686 125.336 120.500 0.251 0.000 2.491 77 R HA 0.218 4.557 4.340 -0.003 0.000 0.283 77 R C -0.996 175.382 176.300 0.130 0.000 1.072 77 R CA 0.084 56.284 56.100 0.166 0.000 1.048 77 R CB 0.653 31.046 30.300 0.155 0.000 0.983 77 R HN 0.751 nan 8.270 nan 0.000 0.450 78 R N 2.890 123.438 120.500 0.079 0.000 2.360 78 R HA 0.268 4.606 4.340 -0.003 0.000 0.318 78 R C -0.969 175.316 176.300 -0.025 0.000 0.950 78 R CA -0.586 55.531 56.100 0.029 0.000 0.837 78 R CB 2.289 32.620 30.300 0.052 0.000 1.165 78 R HN 0.617 nan 8.270 nan 0.000 0.458 79 T N 2.237 116.739 114.554 -0.086 0.000 2.888 79 T HA 0.490 4.839 4.350 -0.003 0.000 0.284 79 T C -0.230 174.409 174.700 -0.103 0.000 1.017 79 T CA -0.726 61.324 62.100 -0.083 0.000 1.022 79 T CB 1.833 70.653 68.868 -0.079 0.000 1.013 79 T HN 0.381 nan 8.240 nan 0.000 0.465 80 V N -0.768 119.111 119.914 -0.059 0.000 2.735 80 V HA 0.949 5.067 4.120 -0.003 0.000 0.310 80 V C -0.696 175.383 176.094 -0.025 0.000 1.061 80 V CA -0.790 61.509 62.300 -0.002 0.000 0.913 80 V CB 2.041 33.889 31.823 0.042 0.000 1.005 80 V HN 0.738 nan 8.190 nan 0.000 0.428 81 E N 0.941 121.150 120.200 0.016 0.000 2.367 81 E HA 0.807 5.155 4.350 -0.003 0.000 0.273 81 E C -0.120 176.483 176.600 0.005 0.000 0.903 81 E CA -0.268 56.109 56.400 -0.039 0.000 0.764 81 E CB 2.431 32.084 29.700 -0.078 0.000 1.252 81 E HN 1.540 nan 8.360 nan 0.000 0.446 82 G N -0.022 108.733 108.800 -0.074 0.000 2.470 82 G HA2 0.522 4.481 3.960 -0.003 0.000 0.320 82 G HA3 0.522 4.481 3.960 -0.003 0.000 0.320 82 G C -0.892 173.959 174.900 -0.083 0.000 1.245 82 G CA -0.494 44.564 45.100 -0.069 0.000 0.935 82 G HN 0.485 nan 8.290 nan 0.000 0.476 83 V N 3.559 123.450 119.914 -0.038 0.000 2.304 83 V HA 0.236 4.355 4.120 -0.003 0.000 0.269 83 V C -0.298 175.767 176.094 -0.048 0.000 1.036 83 V CA -0.544 61.727 62.300 -0.049 0.000 0.840 83 V CB 0.672 32.485 31.823 -0.016 0.000 1.036 83 V HN 0.513 nan 8.190 nan 0.000 0.466 84 L N 6.907 128.082 121.223 -0.079 0.000 2.261 84 L HA 0.485 4.824 4.340 -0.003 0.000 0.289 84 L C -0.078 176.758 176.870 -0.056 0.000 1.059 84 L CA 0.481 55.280 54.840 -0.067 0.000 0.816 84 L CB 0.762 42.747 42.059 -0.123 0.000 1.191 84 L HN 0.449 nan 8.230 nan 0.000 0.431 85 I N 4.510 125.064 120.570 -0.027 0.000 2.377 85 I HA 0.544 4.712 4.170 -0.003 0.000 0.293 85 I C 0.336 176.467 176.117 0.023 0.000 0.987 85 I CA -0.755 60.527 61.300 -0.030 0.000 1.185 85 I CB 1.477 39.426 38.000 -0.084 0.000 1.341 85 I HN 0.409 nan 8.210 nan 0.000 0.455 86 V N 2.504 122.456 119.914 0.063 0.000 3.417 86 V HA 0.741 4.859 4.120 -0.003 0.000 0.297 86 V C -0.904 175.316 176.094 0.211 0.000 1.271 86 V CA -0.511 61.892 62.300 0.172 0.000 1.012 86 V CB 1.784 33.717 31.823 0.183 0.000 1.241 86 V HN 0.961 nan 8.190 nan 0.000 0.477 87 H N -1.813 117.308 119.070 0.085 0.000 3.046 87 H HA 0.799 5.353 4.556 -0.003 0.000 0.361 87 H C -1.378 173.861 175.328 -0.149 0.000 1.235 87 H CA -0.632 55.456 56.048 0.066 0.000 1.146 87 H CB 1.988 31.899 29.762 0.247 0.000 1.859 87 H HN 0.751 nan 8.280 nan 0.000 0.548 88 E N 1.405 121.362 120.200 -0.406 0.000 2.256 88 E HA 0.209 4.557 4.350 -0.003 0.000 0.268 88 E C -1.037 175.424 176.600 -0.232 0.000 0.877 88 E CA -1.082 54.940 56.400 -0.630 0.000 0.757 88 E CB 1.466 30.680 29.700 -0.809 0.000 1.183 88 E HN 0.944 nan 8.360 nan 0.000 0.418 89 H N 1.947 121.047 119.070 0.050 0.000 2.692 89 H HA -0.187 4.368 4.556 -0.003 0.000 0.316 89 H C -0.298 175.067 175.328 0.062 0.000 1.176 89 H CA 0.621 56.722 56.048 0.088 0.000 1.142 89 H CB -1.437 28.364 29.762 0.065 0.000 1.475 89 H HN 0.644 nan 8.280 nan 0.000 0.423 90 R N -2.145 118.462 120.500 0.178 0.000 3.641 90 R HA -0.186 4.153 4.340 -0.003 0.000 0.286 90 R C -0.750 175.098 176.300 -0.753 0.000 1.153 90 R CA 0.982 56.767 56.100 -0.525 0.000 0.775 90 R CB -1.111 28.913 30.300 -0.461 0.000 1.215 90 R HN 0.408 nan 8.270 nan 0.000 0.474 91 L N -0.188 120.964 121.223 -0.117 0.000 2.438 91 L HA 0.508 4.847 4.340 -0.003 0.000 0.270 91 L C -2.475 174.569 176.870 0.290 0.000 0.972 91 L CA -2.048 52.819 54.840 0.045 0.000 0.831 91 L CB 1.949 44.113 42.059 0.174 0.000 1.273 91 L HN -0.267 nan 8.230 nan 0.000 0.405 92 P HA 0.171 nan 4.420 nan 0.000 0.264 92 P C -1.550 175.771 177.300 0.036 0.000 1.193 92 P CA 0.206 63.340 63.100 0.057 0.000 0.763 92 P CB 0.309 31.837 31.700 -0.287 0.000 0.810 93 H N 0.597 119.616 119.070 -0.086 0.000 2.505 93 H HA 0.363 4.918 4.556 -0.002 0.000 0.338 93 H C -0.431 174.818 175.328 -0.131 0.000 1.057 93 H CA -0.744 55.231 56.048 -0.122 0.000 1.202 93 H CB 0.869 30.578 29.762 -0.087 0.000 1.466 93 H HN 0.034 nan 8.280 nan 0.000 0.499 94 V N 4.957 124.807 119.914 -0.106 0.000 2.461 94 V HA 0.096 4.215 4.120 -0.003 0.000 0.275 94 V C 0.398 176.425 176.094 -0.111 0.000 1.047 94 V CA -0.603 61.626 62.300 -0.119 0.000 0.955 94 V CB 0.695 32.415 31.823 -0.171 0.000 0.988 94 V HN 0.592 nan 8.190 nan 0.000 0.471 95 L N 6.622 127.787 121.223 -0.097 0.000 2.315 95 L HA 0.412 4.750 4.340 -0.003 0.000 0.283 95 L C -0.341 176.456 176.870 -0.121 0.000 1.089 95 L CA 0.097 54.872 54.840 -0.109 0.000 0.833 95 L CB 0.298 42.283 42.059 -0.122 0.000 1.170 95 L HN 0.444 nan 8.230 nan 0.000 0.442 96 L N 4.757 125.926 121.223 -0.090 0.000 2.346 96 L HA 0.521 4.859 4.340 -0.003 0.000 0.274 96 L C -0.367 176.519 176.870 0.028 0.000 1.007 96 L CA -0.771 54.051 54.840 -0.030 0.000 0.818 96 L CB 2.332 44.401 42.059 0.017 0.000 1.284 96 L HN 0.458 nan 8.230 nan 0.000 0.424 97 L N 2.825 124.061 121.223 0.022 0.000 2.265 97 L HA 0.344 4.682 4.340 -0.003 0.000 0.288 97 L C 0.016 176.979 176.870 0.155 0.000 1.058 97 L CA 0.029 54.904 54.840 0.059 0.000 0.809 97 L CB 1.158 43.181 42.059 -0.061 0.000 1.179 97 L HN 0.597 nan 8.230 nan 0.000 0.429 98 Q N 3.929 123.805 119.800 0.127 0.000 2.256 98 Q HA 0.581 4.920 4.340 -0.003 0.000 0.257 98 Q C -1.397 174.571 176.000 -0.054 0.000 0.936 98 Q CA -0.624 55.118 55.803 -0.102 0.000 0.903 98 Q CB 1.786 30.444 28.738 -0.134 0.000 1.263 98 Q HN 0.578 nan 8.270 nan 0.000 0.440 99 L N 4.992 126.136 121.223 -0.132 0.000 2.415 99 L HA 0.565 4.904 4.340 -0.003 0.000 0.268 99 L C 0.116 176.909 176.870 -0.129 0.000 0.984 99 L CA 0.331 55.102 54.840 -0.115 0.000 0.853 99 L CB 1.117 43.134 42.059 -0.070 0.000 1.215 99 L HN 1.013 nan 8.230 nan 0.000 0.419 100 G N 2.658 111.377 108.800 -0.135 0.000 2.498 100 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.251 100 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.251 100 G C 0.395 175.209 174.900 -0.144 0.000 1.170 100 G CA 0.275 45.306 45.100 -0.116 0.000 0.944 100 G HN 0.486 nan 8.290 nan 0.000 0.567 101 T N 0.001 114.475 114.554 -0.133 0.000 2.999 101 T HA 0.250 4.598 4.350 -0.003 0.000 0.247 101 T C 2.353 176.947 174.700 -0.177 0.000 1.012 101 T CA 2.223 64.249 62.100 -0.122 0.000 1.048 101 T CB 0.073 68.910 68.868 -0.051 0.000 1.020 101 T HN 1.278 nan 8.240 nan 0.000 0.478 102 T N -0.572 113.884 114.554 -0.164 0.000 3.034 102 T HA 0.318 4.666 4.350 -0.003 0.000 0.248 102 T C 0.306 174.894 174.700 -0.187 0.000 1.040 102 T CA -0.279 61.753 62.100 -0.113 0.000 1.107 102 T CB -0.379 68.478 68.868 -0.018 0.000 0.932 102 T HN 0.188 nan 8.240 nan 0.000 0.474 103 F N 2.409 122.132 119.950 -0.379 0.000 2.404 103 F HA 0.596 5.122 4.527 -0.003 0.000 0.358 103 F C -1.350 174.201 175.800 -0.415 0.000 1.120 103 F CA -2.367 55.468 58.000 -0.276 0.000 1.144 103 F CB 0.255 39.158 39.000 -0.161 0.000 1.133 103 F HN -0.024 nan 8.300 nan 0.000 0.495 104 F N 5.561 125.138 119.950 -0.622 0.000 2.458 104 F HA 0.492 5.017 4.527 -0.003 0.000 0.336 104 F C -0.396 175.016 175.800 -0.647 0.000 1.114 104 F CA -0.804 56.948 58.000 -0.415 0.000 0.987 104 F CB 1.789 40.733 39.000 -0.094 0.000 1.130 104 F HN 0.380 nan 8.300 nan 0.000 0.458 105 K N 2.897 123.177 120.400 -0.200 0.000 2.469 105 K HA 0.729 5.048 4.320 -0.003 0.000 0.254 105 K C -1.747 174.797 176.600 -0.092 0.000 0.939 105 K CA -0.870 55.311 56.287 -0.177 0.000 0.812 105 K CB 2.043 34.487 32.500 -0.092 0.000 1.301 105 K HN 0.603 nan 8.250 nan 0.000 0.433 106 L N 2.737 123.889 121.223 -0.118 0.000 2.417 106 L HA 0.353 4.691 4.340 -0.003 0.000 0.268 106 L C -1.868 174.915 176.870 -0.145 0.000 1.158 106 L CA -2.019 52.743 54.840 -0.130 0.000 0.819 106 L CB 0.639 42.618 42.059 -0.134 0.000 1.112 106 L HN 0.607 nan 8.230 nan 0.000 0.458 107 P HA 0.244 nan 4.420 nan 0.000 0.271 107 P C -0.123 177.055 177.300 -0.204 0.000 1.220 107 P CA 0.203 63.166 63.100 -0.227 0.000 0.768 107 P CB 1.349 32.879 31.700 -0.284 0.000 0.848 108 G N 0.899 109.588 108.800 -0.184 0.000 2.512 108 G HA2 0.561 4.519 3.960 -0.003 0.000 0.181 108 G HA3 0.561 4.519 3.960 -0.003 0.000 0.181 108 G C -0.677 174.155 174.900 -0.114 0.000 1.173 108 G CA 0.333 45.341 45.100 -0.152 0.000 0.988 108 G HN 0.816 nan 8.290 nan 0.000 0.485 109 G N -1.058 107.691 108.800 -0.086 0.000 2.356 109 G HA2 0.552 4.510 3.960 -0.003 0.000 0.288 109 G HA3 0.552 4.510 3.960 -0.003 0.000 0.288 109 G C -1.154 173.716 174.900 -0.050 0.000 1.302 109 G CA 0.242 45.306 45.100 -0.059 0.000 0.887 109 G HN 1.305 nan 8.290 nan 0.000 0.521 110 E N 0.089 120.270 120.200 -0.032 0.000 2.283 110 E HA 0.547 4.896 4.350 -0.003 0.000 0.278 110 E C -0.322 176.267 176.600 -0.018 0.000 1.027 110 E CA -0.699 55.689 56.400 -0.019 0.000 0.843 110 E CB 1.819 31.518 29.700 -0.001 0.000 1.062 110 E HN 0.449 nan 8.360 nan 0.000 0.401 111 L N 3.125 124.340 121.223 -0.013 0.000 2.380 111 L HA 0.148 4.486 4.340 -0.003 0.000 0.273 111 L C 0.456 177.328 176.870 0.003 0.000 1.138 111 L CA -0.305 54.528 54.840 -0.011 0.000 0.832 111 L CB 0.165 42.221 42.059 -0.006 0.000 1.124 111 L HN 0.578 nan 8.230 nan 0.000 0.454 112 N N 3.960 122.660 118.700 -0.001 0.000 2.416 112 N HA 0.082 4.820 4.740 -0.003 0.000 0.246 112 N C -2.315 173.202 175.510 0.013 0.000 1.260 112 N CA -0.886 52.167 53.050 0.006 0.000 0.897 112 N CB 0.234 38.722 38.487 0.002 0.000 1.110 112 N HN 0.410 nan 8.380 nan 0.000 0.439 113 P HA 0.006 nan 4.420 nan 0.000 0.262 113 P C 0.682 177.993 177.300 0.018 0.000 1.199 113 P CA 0.529 63.641 63.100 0.020 0.000 0.763 113 P CB 0.545 32.255 31.700 0.017 0.000 0.790 114 G N 2.360 111.173 108.800 0.023 0.000 2.258 114 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.233 114 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.233 114 G C 0.221 175.132 174.900 0.019 0.000 1.006 114 G CA 0.059 45.172 45.100 0.021 0.000 0.620 114 G HN 0.640 nan 8.290 nan 0.000 0.511 115 E N 1.355 121.563 120.200 0.013 0.000 2.452 115 E HA 0.340 4.688 4.350 -0.003 0.000 0.261 115 E C 0.170 176.773 176.600 0.005 0.000 0.987 115 E CA 0.027 56.429 56.400 0.004 0.000 0.926 115 E CB 0.249 29.946 29.700 -0.005 0.000 0.934 115 E HN 0.320 nan 8.360 nan 0.000 0.452 116 D N 3.125 123.524 120.400 -0.002 0.000 2.424 116 D HA -0.048 4.590 4.640 -0.003 0.000 0.244 116 D C 0.640 176.921 176.300 -0.032 0.000 1.134 116 D CA 0.419 54.416 54.000 -0.005 0.000 0.881 116 D CB 0.880 41.674 40.800 -0.010 0.000 1.191 116 D HN 0.458 nan 8.370 nan 0.000 0.445 117 E N 1.582 121.771 120.200 -0.019 0.000 2.085 117 E HA -0.169 4.180 4.350 -0.003 0.000 0.194 117 E C 1.868 178.326 176.600 -0.237 0.000 0.994 117 E CA 1.021 57.391 56.400 -0.050 0.000 0.801 117 E CB 0.122 29.876 29.700 0.090 0.000 0.743 117 E HN 0.357 nan 8.360 nan 0.000 0.453 118 V N 1.316 121.064 119.914 -0.277 0.000 2.302 118 V HA -0.173 3.945 4.120 -0.003 0.000 0.243 118 V C 2.164 178.115 176.094 -0.239 0.000 1.036 118 V CA 1.452 63.514 62.300 -0.397 0.000 1.020 118 V CB -0.357 31.289 31.823 -0.295 0.000 0.657 118 V HN 0.171 nan 8.190 nan 0.000 0.453 119 E N 0.745 120.864 120.200 -0.134 0.000 2.118 119 E HA -0.177 4.171 4.350 -0.003 0.000 0.195 119 E C 2.299 178.843 176.600 -0.094 0.000 0.992 119 E CA 1.521 57.871 56.400 -0.083 0.000 0.804 119 E CB -0.654 29.020 29.700 -0.043 0.000 0.741 119 E HN 0.616 nan 8.360 nan 0.000 0.458 120 G N 1.254 109.990 108.800 -0.107 0.000 2.418 120 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.217 120 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.217 120 G C 1.614 176.428 174.900 -0.143 0.000 1.158 120 G CA 0.667 45.707 45.100 -0.099 0.000 0.771 120 G HN 0.236 nan 8.290 nan 0.000 0.545 121 L N 0.559 121.658 121.223 -0.208 0.000 2.093 121 L HA 0.119 4.457 4.340 -0.003 0.000 0.208 121 L C 2.684 179.360 176.870 -0.323 0.000 1.085 121 L CA 1.803 56.483 54.840 -0.266 0.000 0.755 121 L CB -0.478 41.378 42.059 -0.339 0.000 0.904 121 L HN 0.139 nan 8.230 nan 0.000 0.435 122 K N -0.762 119.481 120.400 -0.260 0.000 2.032 122 K HA -0.226 4.093 4.320 -0.003 0.000 0.209 122 K C 2.272 178.781 176.600 -0.151 0.000 1.048 122 K CA 1.753 57.909 56.287 -0.219 0.000 0.927 122 K CB -0.304 32.188 32.500 -0.013 0.000 0.712 122 K HN 0.288 nan 8.250 nan 0.000 0.441 123 R N 1.276 121.720 120.500 -0.092 0.000 2.083 123 R HA -0.144 4.195 4.340 -0.003 0.000 0.237 123 R C 2.183 178.426 176.300 -0.096 0.000 1.137 123 R CA 1.412 57.479 56.100 -0.054 0.000 0.951 123 R CB -0.318 29.957 30.300 -0.042 0.000 0.851 123 R HN 0.136 nan 8.270 nan 0.000 0.434 124 L N 0.185 121.316 121.223 -0.153 0.000 2.093 124 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 124 L C 2.648 179.373 176.870 -0.242 0.000 1.085 124 L CA 0.858 55.597 54.840 -0.169 0.000 0.755 124 L CB -0.261 41.698 42.059 -0.167 0.000 0.904 124 L HN 0.303 nan 8.230 nan 0.000 0.435 125 M N -0.891 118.466 119.600 -0.405 0.000 2.132 125 M HA -0.145 4.334 4.480 -0.003 0.000 0.263 125 M C 2.370 178.509 176.300 -0.268 0.000 1.065 125 M CA 1.794 56.718 55.300 -0.628 0.000 1.122 125 M CB -1.360 30.343 32.600 -1.496 0.000 1.365 125 M HN 0.205 nan 8.290 nan 0.000 0.411 126 T N 0.349 114.879 114.554 -0.041 0.000 2.788 126 T HA -0.144 4.205 4.350 -0.003 0.000 0.268 126 T C 1.751 176.511 174.700 0.100 0.000 1.044 126 T CA 1.313 63.548 62.100 0.225 0.000 1.139 126 T CB -0.181 68.831 68.868 0.239 0.000 0.867 126 T HN 0.458 nan 8.240 nan 0.000 0.454 127 E N 0.285 120.490 120.200 0.008 0.000 2.110 127 E HA -0.040 4.309 4.350 -0.003 0.000 0.193 127 E C 2.030 178.612 176.600 -0.029 0.000 0.988 127 E CA 0.931 57.325 56.400 -0.009 0.000 0.804 127 E CB -0.102 29.578 29.700 -0.033 0.000 0.745 127 E HN 0.512 nan 8.360 nan 0.000 0.458 128 I N -0.275 120.247 120.570 -0.079 0.000 2.927 128 I HA -0.078 4.091 4.170 -0.003 0.000 0.268 128 I C 1.842 177.912 176.117 -0.079 0.000 1.153 128 I CA 0.636 61.855 61.300 -0.135 0.000 1.459 128 I CB 0.279 38.131 38.000 -0.247 0.000 1.149 128 I HN 0.041 nan 8.210 nan 0.000 0.443 129 L N 0.142 121.362 121.223 -0.006 0.000 2.817 129 L HA 0.331 4.669 4.340 -0.003 0.000 0.248 129 L C 1.219 178.291 176.870 0.337 0.000 1.133 129 L CA -0.299 54.613 54.840 0.120 0.000 0.935 129 L CB 0.219 42.277 42.059 -0.001 0.000 1.266 129 L HN 0.107 nan 8.230 nan 0.000 0.535 130 G N 1.779 110.775 108.800 0.328 0.000 2.353 130 G HA2 0.122 4.080 3.960 -0.003 0.000 0.239 130 G HA3 0.122 4.080 3.960 -0.003 0.000 0.239 130 G C 0.299 175.324 174.900 0.209 0.000 1.295 130 G CA -0.274 45.028 45.100 0.338 0.000 0.884 130 G HN 0.361 nan 8.290 nan 0.000 0.537 131 R N 2.052 122.643 120.500 0.152 0.000 2.694 131 R HA 0.178 4.517 4.340 -0.003 0.000 0.268 131 R C 0.374 176.703 176.300 0.048 0.000 1.061 131 R CA -0.368 55.774 56.100 0.070 0.000 1.133 131 R CB 0.724 31.015 30.300 -0.016 0.000 1.020 131 R HN 0.383 nan 8.270 nan 0.000 0.475 132 Q N 0.640 120.459 119.800 0.032 0.000 2.356 132 Q HA 0.012 4.350 4.340 -0.003 0.000 0.205 132 Q C -0.377 175.628 176.000 0.009 0.000 0.901 132 Q CA 0.522 56.340 55.803 0.026 0.000 0.938 132 Q CB 0.211 28.966 28.738 0.030 0.000 1.081 132 Q HN 0.794 nan 8.270 nan 0.000 0.517 133 D N -1.259 119.138 120.400 -0.006 0.000 2.469 133 D HA 0.140 4.778 4.640 -0.003 0.000 0.278 133 D C 1.232 177.521 176.300 -0.018 0.000 1.231 133 D CA -0.164 53.826 54.000 -0.016 0.000 1.075 133 D CB -0.238 40.545 40.800 -0.028 0.000 1.121 133 D HN -0.070 nan 8.370 nan 0.000 0.571 134 G N -1.433 107.353 108.800 -0.023 0.000 2.880 134 G HA2 0.177 4.136 3.960 -0.003 0.000 0.209 134 G HA3 0.177 4.136 3.960 -0.003 0.000 0.209 134 G C 0.257 175.137 174.900 -0.033 0.000 1.157 134 G CA -0.023 45.063 45.100 -0.023 0.000 0.779 134 G HN 0.316 nan 8.290 nan 0.000 0.539 135 V N 2.785 122.671 119.914 -0.046 0.000 2.583 135 V HA 0.335 4.453 4.120 -0.003 0.000 0.287 135 V C 0.344 176.396 176.094 -0.069 0.000 1.051 135 V CA -1.282 60.982 62.300 -0.061 0.000 1.010 135 V CB 1.117 32.894 31.823 -0.078 0.000 0.988 135 V HN 0.272 nan 8.190 nan 0.000 0.478 136 L N 2.933 124.112 121.223 -0.072 0.000 2.349 136 L HA 0.630 4.968 4.340 -0.003 0.000 0.275 136 L C -0.322 176.466 176.870 -0.137 0.000 1.115 136 L CA -0.793 53.997 54.840 -0.082 0.000 0.820 136 L CB 0.078 42.100 42.059 -0.062 0.000 1.135 136 L HN 0.714 nan 8.230 nan 0.000 0.445 137 Q N 1.904 121.598 119.800 -0.178 0.000 2.400 137 Q HA 0.532 4.871 4.340 -0.003 0.000 0.255 137 Q C -0.619 175.118 176.000 -0.438 0.000 1.008 137 Q CA 0.490 56.092 55.803 -0.335 0.000 0.841 137 Q CB 0.722 29.228 28.738 -0.387 0.000 1.220 137 Q HN 0.965 nan 8.270 nan 0.000 0.474 138 D N 3.026 123.207 120.400 -0.364 0.000 2.210 138 D HA 0.379 5.018 4.640 -0.003 0.000 0.249 138 D C -1.137 174.950 176.300 -0.354 0.000 1.078 138 D CA -0.441 53.401 54.000 -0.263 0.000 0.875 138 D CB 0.536 41.268 40.800 -0.114 0.000 1.175 138 D HN 0.583 nan 8.370 nan 0.000 0.440 139 W N 1.134 122.441 121.300 0.013 0.000 2.391 139 W HA 0.449 5.109 4.660 -0.002 0.000 0.311 139 W C -0.244 176.275 176.519 -0.000 0.000 1.087 139 W CA -0.925 56.426 57.345 0.010 0.000 1.209 139 W CB 1.792 31.243 29.460 -0.015 0.000 1.273 139 W HN 0.332 nan 8.180 nan 0.000 0.482 140 V N 5.598 125.653 119.914 0.235 0.000 2.221 140 V HA 0.325 4.443 4.120 -0.003 0.000 0.258 140 V C 0.618 176.794 176.094 0.137 0.000 1.179 140 V CA -0.595 61.792 62.300 0.144 0.000 1.022 140 V CB -0.989 30.898 31.823 0.106 0.000 1.228 140 V HN 0.443 nan 8.190 nan 0.000 0.487 141 I N 1.305 121.935 120.570 0.100 0.000 2.312 141 I HA 0.713 4.881 4.170 -0.003 0.000 0.290 141 I C 0.442 176.597 176.117 0.062 0.000 1.008 141 I CA -0.186 61.146 61.300 0.052 0.000 1.226 141 I CB 1.085 39.036 38.000 -0.083 0.000 1.371 141 I HN 0.526 nan 8.210 nan 0.000 0.468 142 D N 1.743 122.216 120.400 0.121 0.000 2.449 142 D HA 0.168 4.806 4.640 -0.003 0.000 0.255 142 D C -0.565 175.859 176.300 0.207 0.000 1.121 142 D CA 0.558 54.641 54.000 0.138 0.000 0.830 142 D CB 1.105 41.965 40.800 0.101 0.000 1.280 142 D HN 0.710 nan 8.370 nan 0.000 0.522 143 D N 0.868 121.417 120.400 0.249 0.000 2.481 143 D HA 0.137 4.775 4.640 -0.003 0.000 0.246 143 D C -0.528 175.905 176.300 0.222 0.000 1.109 143 D CA -0.303 53.847 54.000 0.250 0.000 0.845 143 D CB 2.571 43.535 40.800 0.274 0.000 1.160 143 D HN -0.036 nan 8.370 nan 0.000 0.534 144 C N 3.791 123.138 119.300 0.079 0.000 2.585 144 C HA 0.387 4.845 4.460 -0.003 0.000 0.406 144 C C 1.752 176.703 174.990 -0.065 0.000 1.312 144 C CA -0.331 58.539 59.018 -0.247 0.000 1.924 144 C CB -1.357 26.198 27.740 -0.309 0.000 2.578 144 C HN 0.708 nan 8.230 nan 0.000 0.580 145 I N 3.608 124.128 120.570 -0.083 0.000 4.327 145 I HA 0.538 4.706 4.170 -0.003 0.000 0.331 145 I C 0.586 176.723 176.117 0.034 0.000 1.348 145 I CA 0.132 61.465 61.300 0.055 0.000 1.152 145 I CB 0.056 38.166 38.000 0.184 0.000 1.151 145 I HN 0.700 nan 8.210 nan 0.000 0.410 146 G N 0.920 109.700 108.800 -0.034 0.000 2.703 146 G HA2 0.441 4.399 3.960 -0.003 0.000 0.294 146 G HA3 0.441 4.399 3.960 -0.003 0.000 0.294 146 G C -2.173 172.695 174.900 -0.053 0.000 1.451 146 G CA -0.590 44.526 45.100 0.026 0.000 0.869 146 G HN 0.052 nan 8.290 nan 0.000 0.516 147 N N -0.137 118.490 118.700 -0.121 0.000 2.371 147 N HA 0.489 5.227 4.740 -0.003 0.000 0.291 147 N C -1.658 173.591 175.510 -0.434 0.000 1.053 147 N CA -0.290 52.600 53.050 -0.267 0.000 0.870 147 N CB 2.350 40.669 38.487 -0.280 0.000 1.503 147 N HN 0.488 nan 8.380 nan 0.000 0.485 148 W N 1.163 122.207 121.300 -0.428 0.000 2.844 148 W HA 0.591 5.249 4.660 -0.003 0.000 0.340 148 W C -0.485 175.842 176.519 -0.321 0.000 1.093 148 W CA -0.494 56.719 57.345 -0.221 0.000 1.212 148 W CB 1.699 31.075 29.460 -0.140 0.000 1.422 148 W HN 0.218 nan 8.180 nan 0.000 0.515 149 W N 1.882 123.322 121.300 0.233 0.000 2.915 149 W HA 0.458 5.116 4.660 -0.002 0.000 0.337 149 W C -0.514 176.062 176.519 0.095 0.000 1.102 149 W CA -1.320 56.115 57.345 0.151 0.000 1.224 149 W CB 2.318 31.820 29.460 0.069 0.000 1.416 149 W HN 0.074 nan 8.180 nan 0.000 0.503 150 R N 4.324 124.996 120.500 0.288 0.000 2.272 150 R HA 0.234 4.573 4.340 -0.003 0.000 0.323 150 R C -1.488 174.859 176.300 0.078 0.000 1.002 150 R CA -1.483 54.702 56.100 0.141 0.000 0.900 150 R CB 1.496 31.859 30.300 0.105 0.000 1.151 150 R HN 0.030 nan 8.270 nan 0.000 0.507 151 P HA -0.077 nan 4.420 nan 0.000 0.223 151 P C -0.802 176.409 177.300 -0.149 0.000 1.151 151 P CA 0.896 63.988 63.100 -0.014 0.000 0.787 151 P CB 0.367 32.103 31.700 0.060 0.000 0.788 152 N N -1.990 116.612 118.700 -0.163 0.000 2.647 152 N HA 0.326 5.064 4.740 -0.003 0.000 0.266 152 N C -1.056 174.267 175.510 -0.311 0.000 1.373 152 N CA -0.784 52.086 53.050 -0.300 0.000 0.807 152 N CB 0.796 39.202 38.487 -0.135 0.000 1.513 152 N HN -0.295 nan 8.380 nan 0.000 0.505 153 F N 1.327 121.232 119.950 -0.075 0.000 2.626 153 F HA 0.223 4.748 4.527 -0.003 0.000 0.374 153 F C 0.235 175.733 175.800 -0.504 0.000 1.184 153 F CA 0.297 58.271 58.000 -0.044 0.000 1.339 153 F CB -0.864 38.130 39.000 -0.010 0.000 1.730 153 F HN 0.180 nan 8.300 nan 0.000 0.650 154 E N -0.131 119.835 120.200 -0.390 0.000 2.433 154 E HA 0.238 4.586 4.350 -0.003 0.000 0.278 154 E C -2.027 174.437 176.600 -0.227 0.000 0.976 154 E CA -2.027 54.030 56.400 -0.572 0.000 0.793 154 E CB 1.900 31.463 29.700 -0.227 0.000 1.311 154 E HN -0.130 nan 8.360 nan 0.000 0.460 155 P HA -0.040 nan 4.420 nan 0.000 0.216 155 P C -2.186 175.145 177.300 0.052 0.000 1.150 155 P CA 0.952 64.141 63.100 0.149 0.000 0.837 155 P CB -0.878 30.878 31.700 0.092 0.000 0.786 156 P HA 0.128 nan 4.420 nan 0.000 0.268 156 P C -0.465 176.645 177.300 -0.316 0.000 1.205 156 P CA 0.643 63.632 63.100 -0.184 0.000 0.771 156 P CB 0.356 31.985 31.700 -0.119 0.000 0.858 157 Q N 1.399 120.907 119.800 -0.486 0.000 2.397 157 Q HA 0.575 4.914 4.340 -0.003 0.000 0.275 157 Q C -1.267 174.452 176.000 -0.469 0.000 1.090 157 Q CA -0.597 55.010 55.803 -0.327 0.000 0.809 157 Q CB 1.955 30.694 28.738 0.002 0.000 1.362 157 Q HN 0.390 nan 8.270 nan 0.000 0.431 158 Y N -0.060 120.379 120.300 0.232 0.000 2.545 158 Y HA 0.374 4.922 4.550 -0.003 0.000 0.348 158 Y C -1.966 173.697 175.900 -0.396 0.000 1.002 158 Y CA -2.508 55.506 58.100 -0.143 0.000 1.039 158 Y CB 1.319 39.373 38.460 -0.676 0.000 1.271 158 Y HN 0.476 nan 8.280 nan 0.000 0.467 159 P HA 0.045 nan 4.420 nan 0.000 0.259 159 P C -1.405 175.899 177.300 0.007 0.000 1.480 159 P CA 0.676 63.312 63.100 -0.773 0.000 0.842 159 P CB -0.469 30.696 31.700 -0.892 0.000 1.513 160 Y N -3.003 117.390 120.300 0.154 0.000 2.779 160 Y HA 0.524 5.072 4.550 -0.003 0.000 0.340 160 Y C -1.175 174.698 175.900 -0.044 0.000 1.252 160 Y CA -1.785 56.335 58.100 0.033 0.000 1.072 160 Y CB 0.252 38.675 38.460 -0.062 0.000 1.343 160 Y HN -0.349 nan 8.280 nan 0.000 0.450 161 I N 2.917 123.386 120.570 -0.169 0.000 2.312 161 I HA 0.423 4.591 4.170 -0.003 0.000 0.290 161 I C -2.411 173.689 176.117 -0.028 0.000 1.008 161 I CA -1.951 59.196 61.300 -0.255 0.000 1.226 161 I CB 1.280 38.940 38.000 -0.567 0.000 1.371 161 I HN 0.362 nan 8.210 nan 0.000 0.468 162 P HA -0.024 nan 4.420 nan 0.000 0.266 162 P C 0.594 177.886 177.300 -0.014 0.000 1.193 162 P CA 0.004 63.141 63.100 0.062 0.000 0.770 162 P CB 0.814 32.540 31.700 0.043 0.000 0.836 163 A N 2.753 125.614 122.820 0.067 0.000 2.125 163 A HA -0.187 4.132 4.320 -0.003 0.000 0.219 163 A C 1.521 179.127 177.584 0.037 0.000 1.156 163 A CA 1.394 53.443 52.037 0.021 0.000 0.671 163 A CB -1.124 17.888 19.000 0.020 0.000 0.794 163 A HN 0.783 nan 8.150 nan 0.000 0.459 164 H N -2.090 116.953 119.070 -0.044 0.000 2.551 164 H HA 0.313 4.868 4.556 -0.003 0.000 0.271 164 H C -0.156 175.151 175.328 -0.035 0.000 0.984 164 H CA -0.482 55.544 56.048 -0.036 0.000 1.164 164 H CB -0.255 29.488 29.762 -0.031 0.000 1.437 164 H HN 0.234 nan 8.280 nan 0.000 0.550 165 I N 3.186 123.469 120.570 -0.480 0.000 2.336 165 I HA 0.071 4.240 4.170 -0.003 0.000 0.292 165 I C 1.321 177.316 176.117 -0.204 0.000 0.991 165 I CA -0.041 61.024 61.300 -0.392 0.000 1.227 165 I CB 1.717 39.466 38.000 -0.419 0.000 1.366 165 I HN 0.221 nan 8.210 nan 0.000 0.466 166 T N 2.280 116.756 114.554 -0.129 0.000 2.999 166 T HA 0.208 4.557 4.350 -0.003 0.000 0.247 166 T C 0.725 175.400 174.700 -0.041 0.000 1.012 166 T CA 0.046 62.098 62.100 -0.079 0.000 1.048 166 T CB 0.215 69.059 68.868 -0.040 0.000 1.020 166 T HN 0.413 nan 8.240 nan 0.000 0.478 167 K N 2.829 123.221 120.400 -0.014 0.000 2.499 167 K HA 0.437 4.756 4.320 -0.003 0.000 0.215 167 K C -2.982 173.645 176.600 0.046 0.000 1.041 167 K CA -1.956 54.378 56.287 0.077 0.000 1.031 167 K CB 1.468 34.082 32.500 0.189 0.000 1.479 167 K HN 0.237 nan 8.250 nan 0.000 0.518 168 P HA 0.005 nan 4.420 nan 0.000 0.269 168 P C 0.234 177.588 177.300 0.090 0.000 1.215 168 P CA -0.303 62.830 63.100 0.055 0.000 0.780 168 P CB 0.827 32.643 31.700 0.194 0.000 0.898 169 K N 0.473 120.835 120.400 -0.063 0.000 2.308 169 K HA 0.119 4.438 4.320 -0.003 0.000 0.197 169 K C 0.576 177.255 176.600 0.133 0.000 1.049 169 K CA 0.816 57.017 56.287 -0.144 0.000 0.991 169 K CB 0.609 32.724 32.500 -0.642 0.000 0.836 169 K HN 0.546 nan 8.250 nan 0.000 0.500 170 E N 0.207 120.503 120.200 0.160 0.000 2.356 170 E HA 0.169 4.517 4.350 -0.003 0.000 0.275 170 E C -1.617 175.116 176.600 0.221 0.000 0.904 170 E CA -0.467 56.041 56.400 0.180 0.000 0.757 170 E CB 1.850 31.622 29.700 0.119 0.000 1.232 170 E HN 0.135 nan 8.360 nan 0.000 0.442 171 H N 4.063 123.137 119.070 0.007 0.000 2.906 171 H HA 0.337 4.892 4.556 -0.003 0.000 0.324 171 H C -1.400 173.795 175.328 -0.222 0.000 0.973 171 H CA -0.706 55.192 56.048 -0.249 0.000 1.321 171 H CB 1.366 31.037 29.762 -0.151 0.000 1.535 171 H HN 0.332 nan 8.280 nan 0.000 0.518 172 K N 4.681 124.813 120.400 -0.446 0.000 2.123 172 K HA 0.343 4.662 4.320 -0.003 0.000 0.259 172 K C -1.174 175.147 176.600 -0.465 0.000 0.960 172 K CA -0.800 55.274 56.287 -0.356 0.000 0.872 172 K CB 1.422 33.836 32.500 -0.144 0.000 1.079 172 K HN 0.556 nan 8.250 nan 0.000 0.440 173 K N 3.842 124.048 120.400 -0.324 0.000 2.443 173 K HA 0.355 4.674 4.320 -0.003 0.000 0.252 173 K C -1.655 174.838 176.600 -0.178 0.000 0.933 173 K CA -0.755 55.359 56.287 -0.288 0.000 0.792 173 K CB 1.081 33.423 32.500 -0.263 0.000 1.185 173 K HN 0.346 nan 8.250 nan 0.000 0.425 174 L N 4.753 125.827 121.223 -0.249 0.000 2.296 174 L HA 0.516 4.855 4.340 -0.003 0.000 0.286 174 L C -1.111 175.563 176.870 -0.326 0.000 1.023 174 L CA -0.142 54.608 54.840 -0.150 0.000 0.812 174 L CB 0.909 42.949 42.059 -0.032 0.000 1.223 174 L HN 0.497 nan 8.230 nan 0.000 0.421 175 F N 3.139 123.077 119.950 -0.020 0.000 2.520 175 F HA 0.475 5.001 4.527 -0.002 0.000 0.322 175 F C 0.014 175.803 175.800 -0.018 0.000 1.103 175 F CA -0.711 57.285 58.000 -0.008 0.000 0.926 175 F CB 1.731 40.712 39.000 -0.031 0.000 1.154 175 F HN 0.226 nan 8.300 nan 0.000 0.453 176 L N 4.351 125.670 121.223 0.160 0.000 2.361 176 L HA 0.432 4.770 4.340 -0.003 0.000 0.278 176 L C -0.949 175.956 176.870 0.058 0.000 1.113 176 L CA -0.276 54.587 54.840 0.038 0.000 0.849 176 L CB 0.428 42.408 42.059 -0.132 0.000 1.155 176 L HN 0.373 nan 8.230 nan 0.000 0.452 177 V N 5.703 125.639 119.914 0.037 0.000 2.350 177 V HA 0.243 4.361 4.120 -0.003 0.000 0.276 177 V C -0.059 176.086 176.094 0.085 0.000 1.028 177 V CA -0.517 61.826 62.300 0.072 0.000 0.860 177 V CB 1.418 33.274 31.823 0.054 0.000 0.990 177 V HN 0.734 nan 8.190 nan 0.000 0.453 178 Q N 4.794 124.659 119.800 0.107 0.000 2.337 178 Q HA 0.457 4.795 4.340 -0.003 0.000 0.255 178 Q C -0.625 175.481 176.000 0.178 0.000 0.997 178 Q CA -0.198 55.676 55.803 0.118 0.000 0.925 178 Q CB 1.263 30.057 28.738 0.094 0.000 1.212 178 Q HN 0.615 nan 8.270 nan 0.000 0.436 179 L N 2.063 123.410 121.223 0.207 0.000 2.436 179 L HA 0.207 4.545 4.340 -0.003 0.000 0.265 179 L C 0.957 178.005 176.870 0.295 0.000 1.168 179 L CA -0.209 54.785 54.840 0.256 0.000 0.815 179 L CB 0.345 42.526 42.059 0.204 0.000 1.109 179 L HN 0.661 nan 8.230 nan 0.000 0.462 180 Q N 1.022 120.944 119.800 0.205 0.000 2.272 180 Q HA 0.084 4.422 4.340 -0.003 0.000 0.192 180 Q C 1.010 176.906 176.000 -0.174 0.000 1.059 180 Q CA 0.357 56.193 55.803 0.056 0.000 1.084 180 Q CB 0.101 28.816 28.738 -0.039 0.000 1.139 180 Q HN 0.773 nan 8.270 nan 0.000 0.593 181 E N -0.476 119.398 120.200 -0.542 0.000 2.110 181 E HA -0.094 4.254 4.350 -0.003 0.000 0.193 181 E C -0.355 175.791 176.600 -0.756 0.000 0.988 181 E CA 1.280 57.017 56.400 -1.105 0.000 0.804 181 E CB 0.164 29.435 29.700 -0.714 0.000 0.745 181 E HN 0.463 nan 8.360 nan 0.000 0.458 182 K N -1.030 119.092 120.400 -0.463 0.000 2.525 182 K HA 0.638 4.956 4.320 -0.003 0.000 0.254 182 K C -1.760 174.667 176.600 -0.288 0.000 0.934 182 K CA -0.443 55.582 56.287 -0.438 0.000 0.802 182 K CB 2.381 34.663 32.500 -0.363 0.000 1.295 182 K HN 0.048 nan 8.250 nan 0.000 0.433 183 A N 1.015 123.655 122.820 -0.300 0.000 2.577 183 A HA 0.757 5.075 4.320 -0.003 0.000 0.297 183 A C -1.568 175.579 177.584 -0.728 0.000 1.060 183 A CA -0.706 51.068 52.037 -0.439 0.000 0.697 183 A CB 1.032 19.786 19.000 -0.410 0.000 1.281 183 A HN 0.599 nan 8.150 nan 0.000 0.402 184 L N 0.934 121.734 121.223 -0.705 0.000 2.309 184 L HA 0.987 5.325 4.340 -0.003 0.000 0.282 184 L C -0.845 175.617 176.870 -0.680 0.000 1.036 184 L CA -0.583 53.886 54.840 -0.619 0.000 0.806 184 L CB 0.210 42.084 42.059 -0.308 0.000 1.220 184 L HN 0.693 nan 8.230 nan 0.000 0.429 185 F N 1.464 121.387 119.950 -0.046 0.000 2.593 185 F HA 0.858 5.384 4.527 -0.002 0.000 0.320 185 F C 0.405 176.286 175.800 0.136 0.000 1.060 185 F CA -1.452 56.608 58.000 0.099 0.000 0.940 185 F CB 2.184 41.336 39.000 0.254 0.000 1.268 185 F HN 0.768 nan 8.300 nan 0.000 0.475 186 A N 1.673 124.698 122.820 0.341 0.000 2.310 186 A HA 0.729 5.047 4.320 -0.003 0.000 0.304 186 A C -1.499 176.189 177.584 0.174 0.000 1.231 186 A CA -0.633 51.531 52.037 0.213 0.000 0.799 186 A CB 0.565 19.648 19.000 0.138 0.000 1.162 186 A HN 0.512 nan 8.150 nan 0.000 0.486 187 V N 4.578 124.588 119.914 0.160 0.000 2.370 187 V HA 0.315 4.434 4.120 -0.003 0.000 0.279 187 V C -2.219 173.924 176.094 0.082 0.000 1.029 187 V CA -1.786 60.569 62.300 0.092 0.000 0.870 187 V CB 1.253 33.123 31.823 0.079 0.000 0.984 187 V HN 0.740 nan 8.190 nan 0.000 0.451 188 P HA 0.058 nan 4.420 nan 0.000 0.266 188 P C 0.680 178.037 177.300 0.095 0.000 1.193 188 P CA 0.115 63.269 63.100 0.091 0.000 0.770 188 P CB 0.575 32.373 31.700 0.162 0.000 0.836 189 K N 2.067 122.485 120.400 0.030 0.000 2.152 189 K HA -0.166 4.152 4.320 -0.003 0.000 0.206 189 K C 1.546 178.139 176.600 -0.012 0.000 1.048 189 K CA 1.510 57.805 56.287 0.013 0.000 0.933 189 K CB -0.298 32.203 32.500 0.003 0.000 0.721 189 K HN 0.562 nan 8.250 nan 0.000 0.447 190 N N 0.184 118.841 118.700 -0.072 0.000 2.270 190 N HA -0.141 4.597 4.740 -0.003 0.000 0.181 190 N C 0.421 175.810 175.510 -0.201 0.000 1.016 190 N CA 0.972 53.922 53.050 -0.165 0.000 0.870 190 N CB -0.402 37.899 38.487 -0.310 0.000 0.979 190 N HN 0.125 nan 8.380 nan 0.000 0.431 191 Y N 0.946 121.208 120.300 -0.064 0.000 2.326 191 Y HA 0.518 5.067 4.550 -0.002 0.000 0.324 191 Y C 1.154 177.028 175.900 -0.044 0.000 1.291 191 Y CA -0.335 57.735 58.100 -0.051 0.000 1.348 191 Y CB 0.717 39.145 38.460 -0.054 0.000 1.294 191 Y HN 0.108 nan 8.280 nan 0.000 0.525 192 K N 1.563 122.045 120.400 0.137 0.000 2.427 192 K HA 0.692 5.010 4.320 -0.003 0.000 0.252 192 K C -1.941 174.677 176.600 0.030 0.000 0.931 192 K CA -0.891 55.429 56.287 0.055 0.000 0.793 192 K CB 1.563 34.078 32.500 0.025 0.000 1.211 192 K HN 0.676 nan 8.250 nan 0.000 0.426 193 L N 2.723 123.910 121.223 -0.060 0.000 2.262 193 L HA 0.622 4.960 4.340 -0.003 0.000 0.288 193 L C -0.053 176.722 176.870 -0.159 0.000 1.035 193 L CA -0.617 54.135 54.840 -0.148 0.000 0.820 193 L CB 1.364 43.232 42.059 -0.318 0.000 1.204 193 L HN 0.633 nan 8.230 nan 0.000 0.424 194 V N 2.347 122.231 119.914 -0.050 0.000 2.732 194 V HA 0.924 5.042 4.120 -0.003 0.000 0.310 194 V C 0.146 176.210 176.094 -0.050 0.000 1.053 194 V CA -0.605 61.684 62.300 -0.018 0.000 0.957 194 V CB 1.494 33.381 31.823 0.107 0.000 1.018 194 V HN 0.845 nan 8.190 nan 0.000 0.452 195 A N 2.881 125.687 122.820 -0.024 0.000 2.253 195 A HA 0.844 5.163 4.320 -0.003 0.000 0.316 195 A C 0.330 177.943 177.584 0.047 0.000 1.327 195 A CA -0.062 51.988 52.037 0.021 0.000 0.917 195 A CB 0.169 19.197 19.000 0.047 0.000 1.162 195 A HN 1.975 nan 8.150 nan 0.000 0.535 196 A N 5.755 128.509 122.820 -0.110 0.000 2.260 196 A HA 0.691 5.009 4.320 -0.003 0.000 0.312 196 A C -2.453 174.826 177.584 -0.508 0.000 1.321 196 A CA -1.696 50.155 52.037 -0.310 0.000 0.928 196 A CB -0.039 18.679 19.000 -0.470 0.000 1.158 196 A HN 0.604 nan 8.150 nan 0.000 0.542 197 P HA 0.040 nan 4.420 nan 0.000 0.269 197 P C 1.073 177.845 177.300 -0.880 0.000 1.209 197 P CA -0.175 62.160 63.100 -1.275 0.000 0.776 197 P CB 0.779 31.582 31.700 -1.496 0.000 0.876 198 L N 2.144 123.013 121.223 -0.591 0.000 2.013 198 L HA -0.239 4.100 4.340 -0.003 0.000 0.212 198 L C 2.538 179.274 176.870 -0.224 0.000 1.073 198 L CA 2.049 56.707 54.840 -0.304 0.000 0.753 198 L CB -1.028 40.958 42.059 -0.121 0.000 0.890 198 L HN 0.393 nan 8.230 nan 0.000 0.432 199 F N 0.246 120.137 119.950 -0.098 0.000 2.216 199 F HA -0.160 4.365 4.527 -0.003 0.000 0.300 199 F C 2.338 178.141 175.800 0.006 0.000 1.085 199 F CA 1.250 59.234 58.000 -0.027 0.000 1.326 199 F CB -0.876 38.102 39.000 -0.037 0.000 1.027 199 F HN -0.014 nan 8.300 nan 0.000 0.497 200 E N 1.365 121.297 120.200 -0.446 0.000 2.072 200 E HA -0.111 4.238 4.350 -0.003 0.000 0.191 200 E C 1.981 178.491 176.600 -0.151 0.000 0.985 200 E CA 1.519 57.790 56.400 -0.215 0.000 0.801 200 E CB -0.477 28.974 29.700 -0.414 0.000 0.750 200 E HN 0.580 nan 8.360 nan 0.000 0.452 201 L N -0.478 120.559 121.223 -0.311 0.000 2.109 201 L HA -0.034 4.305 4.340 -0.003 0.000 0.207 201 L C 0.857 177.688 176.870 -0.065 0.000 1.086 201 L CA 0.115 54.753 54.840 -0.338 0.000 0.760 201 L CB -0.438 41.371 42.059 -0.417 0.000 0.910 201 L HN 0.194 nan 8.230 nan 0.000 0.437 202 Y N 2.168 122.421 120.300 -0.079 0.000 2.717 202 Y HA -0.167 4.382 4.550 -0.003 0.000 0.330 202 Y C 0.952 176.874 175.900 0.037 0.000 1.217 202 Y CA 0.271 58.371 58.100 0.001 0.000 1.506 202 Y CB -0.003 38.478 38.460 0.035 0.000 1.268 202 Y HN 0.156 nan 8.280 nan 0.000 0.561 203 D N 3.187 123.205 120.400 -0.637 0.000 2.882 203 D HA -0.297 4.342 4.640 -0.003 0.000 0.229 203 D C -0.946 175.273 176.300 -0.135 0.000 1.167 203 D CA 1.375 55.099 54.000 -0.460 0.000 0.759 203 D CB -1.317 39.168 40.800 -0.525 0.000 1.088 203 D HN 0.638 nan 8.370 nan 0.000 0.425 204 N N -1.086 117.583 118.700 -0.051 0.000 2.757 204 N HA 0.541 5.279 4.740 -0.003 0.000 0.296 204 N C 0.835 176.394 175.510 0.082 0.000 1.874 204 N CA 0.345 53.424 53.050 0.048 0.000 0.885 204 N CB 0.288 38.853 38.487 0.131 0.000 1.242 204 N HN 0.107 nan 8.380 nan 0.000 0.488 205 A N 1.043 123.883 122.820 0.033 0.000 1.933 205 A HA 0.049 4.368 4.320 -0.003 0.000 0.218 205 A C -0.401 177.202 177.584 0.032 0.000 1.175 205 A CA 1.075 53.134 52.037 0.037 0.000 0.628 205 A CB -1.023 17.992 19.000 0.026 0.000 0.814 205 A HN 0.403 nan 8.150 nan 0.000 0.444 206 P HA -0.179 nan 4.420 nan 0.000 0.216 206 P C 1.655 178.937 177.300 -0.030 0.000 1.154 206 P CA 2.051 65.154 63.100 0.005 0.000 0.865 206 P CB -0.329 31.375 31.700 0.007 0.000 0.789 207 G N -3.025 105.736 108.800 -0.064 0.000 2.426 207 G HA2 -0.154 3.805 3.960 -0.003 0.000 0.214 207 G HA3 -0.154 3.805 3.960 -0.003 0.000 0.214 207 G C 0.740 175.363 174.900 -0.462 0.000 1.156 207 G CA 0.510 45.436 45.100 -0.290 0.000 0.802 207 G HN 0.279 nan 8.290 nan 0.000 0.534 208 Y N -0.402 119.879 120.300 -0.032 0.000 2.499 208 Y HA 0.429 4.977 4.550 -0.002 0.000 0.253 208 Y C 1.349 177.195 175.900 -0.090 0.000 1.105 208 Y CA -0.242 57.816 58.100 -0.070 0.000 1.240 208 Y CB 1.006 39.363 38.460 -0.172 0.000 1.289 208 Y HN 0.421 nan 8.280 nan 0.000 0.534 209 G N 1.462 110.292 108.800 0.050 0.000 2.746 209 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.685 209 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.685 209 G C -2.102 172.765 174.900 -0.054 0.000 1.350 209 G CA -0.464 44.628 45.100 -0.013 0.000 0.837 209 G HN -0.013 nan 8.290 nan 0.000 0.564 210 P HA 0.019 nan 4.420 nan 0.000 0.221 210 P C 1.998 179.142 177.300 -0.261 0.000 1.150 210 P CA 1.354 64.397 63.100 -0.095 0.000 0.800 210 P CB 0.188 31.861 31.700 -0.045 0.000 0.787 211 I N -0.582 119.656 120.570 -0.554 0.000 2.206 211 I HA -0.137 4.031 4.170 -0.003 0.000 0.239 211 I C 2.642 178.546 176.117 -0.354 0.000 1.078 211 I CA 1.057 61.855 61.300 -0.837 0.000 1.367 211 I CB -0.511 36.831 38.000 -1.096 0.000 1.078 211 I HN -0.225 nan 8.210 nan 0.000 0.413 212 I N 0.824 121.234 120.570 -0.266 0.000 2.252 212 I HA -0.263 3.906 4.170 -0.003 0.000 0.245 212 I C 2.706 178.724 176.117 -0.165 0.000 1.102 212 I CA 1.642 62.824 61.300 -0.196 0.000 1.385 212 I CB -0.443 37.446 38.000 -0.186 0.000 1.064 212 I HN 0.297 nan 8.210 nan 0.000 0.414 213 S N 0.162 115.795 115.700 -0.111 0.000 2.469 213 S HA -0.124 4.345 4.470 -0.003 0.000 0.238 213 S C 1.793 176.375 174.600 -0.029 0.000 0.998 213 S CA 1.045 59.200 58.200 -0.076 0.000 0.957 213 S CB -0.585 62.611 63.200 -0.007 0.000 0.764 213 S HN 0.533 nan 8.310 nan 0.000 0.514 214 S N 0.347 116.058 115.700 0.019 0.000 2.597 214 S HA 0.367 4.836 4.470 -0.003 0.000 0.224 214 S C 1.291 175.974 174.600 0.139 0.000 0.955 214 S CA -0.444 57.826 58.200 0.117 0.000 0.933 214 S CB -0.534 62.815 63.200 0.248 0.000 0.788 214 S HN 0.459 nan 8.310 nan 0.000 0.488 215 L N 1.061 122.324 121.223 0.067 0.000 2.056 215 L HA 0.054 4.393 4.340 -0.003 0.000 0.207 215 L C -0.716 176.224 176.870 0.117 0.000 1.078 215 L CA 1.064 55.949 54.840 0.076 0.000 0.749 215 L CB -1.421 40.634 42.059 -0.006 0.000 0.901 215 L HN 0.252 nan 8.230 nan 0.000 0.433 216 P HA -0.204 nan 4.420 nan 0.000 0.216 216 P C 1.318 178.721 177.300 0.171 0.000 1.150 216 P CA 1.262 64.449 63.100 0.146 0.000 0.843 216 P CB 0.074 31.886 31.700 0.186 0.000 0.787 217 Q N -0.764 119.150 119.800 0.191 0.000 2.046 217 Q HA -0.086 4.253 4.340 -0.003 0.000 0.200 217 Q C 2.539 178.617 176.000 0.129 0.000 0.975 217 Q CA 1.927 57.828 55.803 0.164 0.000 0.836 217 Q CB -1.694 27.150 28.738 0.177 0.000 0.896 217 Q HN 0.193 nan 8.270 nan 0.000 0.428 218 L N -0.314 120.995 121.223 0.143 0.000 2.141 218 L HA 0.019 4.357 4.340 -0.003 0.000 0.209 218 L C 2.230 179.200 176.870 0.167 0.000 1.094 218 L CA 1.603 56.520 54.840 0.128 0.000 0.763 218 L CB -1.352 40.800 42.059 0.154 0.000 0.908 218 L HN 0.321 nan 8.230 nan 0.000 0.437 219 L N 0.306 121.674 121.223 0.242 0.000 2.395 219 L HA -0.099 4.239 4.340 -0.003 0.000 0.218 219 L C 2.979 180.096 176.870 0.411 0.000 1.130 219 L CA 1.188 56.278 54.840 0.415 0.000 0.826 219 L CB -0.279 42.006 42.059 0.377 0.000 0.941 219 L HN 0.698 nan 8.230 nan 0.000 0.451 220 S N 0.207 116.040 115.700 0.221 0.000 2.515 220 S HA -0.172 4.297 4.470 -0.003 0.000 0.231 220 S C 1.884 176.489 174.600 0.008 0.000 0.987 220 S CA 0.457 58.752 58.200 0.159 0.000 0.936 220 S CB -0.412 62.852 63.200 0.107 0.000 0.766 220 S HN 0.574 nan 8.310 nan 0.000 0.528 221 R N -0.228 120.186 120.500 -0.144 0.000 2.280 221 R HA 0.181 4.519 4.340 -0.003 0.000 0.207 221 R C -0.543 175.460 176.300 -0.496 0.000 1.043 221 R CA 0.191 56.085 56.100 -0.343 0.000 1.006 221 R CB -0.456 29.566 30.300 -0.463 0.000 0.885 221 R HN 0.379 nan 8.270 nan 0.000 0.467 222 F N 1.814 121.611 119.950 -0.256 0.000 2.394 222 F HA 0.230 4.755 4.527 -0.003 0.000 0.340 222 F C 0.498 175.907 175.800 -0.651 0.000 1.105 222 F CA -1.353 56.328 58.000 -0.533 0.000 1.124 222 F CB 1.039 39.515 39.000 -0.874 0.000 1.145 222 F HN 0.004 nan 8.300 nan 0.000 0.505 223 N N 3.877 122.406 118.700 -0.285 0.000 2.439 223 N HA 0.162 4.901 4.740 -0.003 0.000 0.243 223 N C -1.322 174.010 175.510 -0.297 0.000 1.088 223 N CA -0.303 52.616 53.050 -0.218 0.000 0.940 223 N CB 0.216 38.641 38.487 -0.103 0.000 1.180 223 N HN 0.266 nan 8.380 nan 0.000 0.505 224 F N 3.234 123.117 119.950 -0.112 0.000 2.396 224 F HA 0.371 4.896 4.527 -0.003 0.000 0.343 224 F C 0.489 175.964 175.800 -0.542 0.000 1.104 224 F CA -0.514 57.262 58.000 -0.373 0.000 1.161 224 F CB 0.753 39.418 39.000 -0.558 0.000 1.146 224 F HN 0.301 nan 8.300 nan 0.000 0.522 225 I N 3.822 124.195 120.570 -0.329 0.000 2.354 225 I HA 0.186 4.354 4.170 -0.003 0.000 0.292 225 I C -0.955 174.838 176.117 -0.539 0.000 0.989 225 I CA -0.547 60.549 61.300 -0.341 0.000 1.188 225 I CB 0.673 38.567 38.000 -0.176 0.000 1.342 225 I HN 0.350 nan 8.210 nan 0.000 0.457 226 Y N 5.234 125.389 120.300 -0.242 0.000 2.802 226 Y HA 0.329 4.878 4.550 -0.003 0.000 0.330 226 Y C 0.384 176.102 175.900 -0.303 0.000 1.193 226 Y CA -0.842 56.923 58.100 -0.559 0.000 1.427 226 Y CB -0.466 37.585 38.460 -0.682 0.000 1.357 226 Y HN 0.464 nan 8.280 nan 0.000 0.501 227 N N 3.725 122.344 118.700 -0.135 0.000 2.492 227 N HA 0.169 4.907 4.740 -0.003 0.000 0.262 227 N C -0.297 175.353 175.510 0.234 0.000 1.202 227 N CA -0.008 53.059 53.050 0.028 0.000 0.926 227 N CB 1.400 39.855 38.487 -0.054 0.000 1.078 227 N HN 0.483 nan 8.380 nan 0.000 0.454 228 L N 0.904 122.244 121.223 0.196 0.000 2.439 228 L HA 0.261 4.600 4.340 -0.003 0.000 0.259 228 L C 1.289 178.268 176.870 0.180 0.000 1.129 228 L CA -0.847 54.112 54.840 0.199 0.000 0.803 228 L CB 0.481 42.623 42.059 0.138 0.000 1.161 228 L HN 0.577 nan 8.230 nan 0.000 0.462 229 E N -0.001 120.293 120.200 0.157 0.000 2.376 229 E HA 0.384 4.733 4.350 -0.003 0.000 0.254 229 E C -0.522 176.220 176.600 0.238 0.000 1.213 229 E CA -0.562 55.924 56.400 0.143 0.000 0.945 229 E CB 0.932 30.684 29.700 0.087 0.000 1.057 229 E HN 0.550 nan 8.360 nan 0.000 0.479 230 H N 0.000 119.068 119.070 -0.004 0.000 2.539 230 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 230 H CA 0.000 56.042 56.048 -0.011 0.000 1.023 230 H CB 0.000 29.764 29.762 0.003 0.000 1.292 230 H HN 0.000 nan 8.280 nan 0.000 0.496