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_M 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 FIYNLE 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 0.000 176.586 176.600 -0.023 0.000 1.382 34 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 34 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 35 R N 0.837 121.327 120.500 -0.018 0.000 2.539 35 R HA 0.553 4.893 4.340 0.000 0.000 0.295 35 R C -1.055 175.280 176.300 0.058 0.000 1.138 35 R CA -0.003 56.130 56.100 0.055 0.000 0.936 35 R CB 1.357 31.736 30.300 0.132 0.000 1.182 35 R HN 0.646 nan 8.270 nan 0.000 0.459 36 T N 5.316 119.883 114.554 0.021 0.000 2.780 36 T HA 0.458 4.808 4.350 0.000 0.000 0.294 36 T C -0.016 174.669 174.700 -0.025 0.000 0.949 36 T CA -0.243 61.846 62.100 -0.019 0.000 1.074 36 T CB 0.450 69.311 68.868 -0.012 0.000 0.910 36 T HN 0.280 nan 8.240 nan 0.000 0.501 37 I N 3.536 124.063 120.570 -0.071 0.000 2.465 37 I HA 0.332 4.502 4.170 0.000 0.000 0.291 37 I C -0.032 176.094 176.117 0.015 0.000 1.014 37 I CA -1.038 60.242 61.300 -0.033 0.000 1.093 37 I CB 1.740 39.687 38.000 -0.088 0.000 1.267 37 I HN 0.501 nan 8.210 nan 0.000 0.431 38 N N 6.605 125.304 118.700 -0.002 0.000 2.444 38 N HA 0.493 5.234 4.740 0.000 0.000 0.271 38 N C -0.670 174.732 175.510 -0.179 0.000 1.069 38 N CA -0.205 52.765 53.050 -0.133 0.000 0.965 38 N CB 1.772 40.193 38.487 -0.110 0.000 1.092 38 N HN 0.442 nan 8.380 nan 0.000 0.476 39 L N 2.569 123.603 121.223 -0.315 0.000 2.342 39 L HA 0.531 4.871 4.340 0.000 0.000 0.271 39 L C -0.906 175.838 176.870 -0.211 0.000 1.008 39 L CA -0.883 53.880 54.840 -0.128 0.000 0.818 39 L CB 1.079 43.126 42.059 -0.019 0.000 1.296 39 L HN 0.402 nan 8.230 nan 0.000 0.427 40 Y N 0.503 121.008 120.300 0.342 0.000 2.545 40 Y HA 0.452 5.002 4.550 0.000 0.000 0.348 40 Y C -2.304 173.549 175.900 -0.078 0.000 1.002 40 Y CA -2.628 55.585 58.100 0.188 0.000 1.039 40 Y CB 1.465 39.983 38.460 0.098 0.000 1.271 40 Y HN 0.369 nan 8.280 nan 0.000 0.467 41 P HA -0.057 nan 4.420 nan 0.000 0.268 41 P C 0.690 177.991 177.300 0.001 0.000 1.208 41 P CA -0.020 62.885 63.100 -0.325 0.000 0.777 41 P CB 0.788 32.383 31.700 -0.175 0.000 0.875 42 L N 3.309 124.522 121.223 -0.017 0.000 2.191 42 L HA -0.139 4.201 4.340 0.000 0.000 0.212 42 L C 1.744 178.746 176.870 0.220 0.000 1.103 42 L CA 2.362 57.305 54.840 0.172 0.000 0.769 42 L CB -1.409 40.650 42.059 -0.001 0.000 0.908 42 L HN 0.426 nan 8.230 nan 0.000 0.438 43 T N -4.781 109.804 114.554 0.052 0.000 3.148 43 T HA 0.020 4.370 4.350 0.000 0.000 0.253 43 T C 1.518 176.168 174.700 -0.084 0.000 1.134 43 T CA 0.596 62.703 62.100 0.010 0.000 1.051 43 T CB -0.541 68.316 68.868 -0.019 0.000 0.959 43 T HN 0.228 nan 8.240 nan 0.000 0.525 44 N N 0.627 119.223 118.700 -0.174 0.000 2.457 44 N HA 0.123 4.863 4.740 0.000 0.000 0.180 44 N C -0.766 174.355 175.510 -0.647 0.000 1.050 44 N CA 0.392 53.172 53.050 -0.451 0.000 0.906 44 N CB -0.088 38.020 38.487 -0.631 0.000 0.968 44 N HN 0.585 nan 8.380 nan 0.000 0.445 45 Y N -0.737 119.445 120.300 -0.197 0.000 2.377 45 Y HA 0.439 4.989 4.550 0.000 0.000 0.339 45 Y C 0.149 175.635 175.900 -0.690 0.000 1.011 45 Y CA -1.029 56.811 58.100 -0.432 0.000 1.093 45 Y CB 1.455 39.717 38.460 -0.331 0.000 1.201 45 Y HN -0.303 nan 8.280 nan 0.000 0.455 46 T N 3.858 118.093 114.554 -0.531 0.000 2.771 46 T HA 0.488 4.839 4.350 0.000 0.000 0.281 46 T C -0.984 173.447 174.700 -0.448 0.000 0.982 46 T CA -0.656 61.197 62.100 -0.411 0.000 0.978 46 T CB 0.091 68.835 68.868 -0.206 0.000 0.930 46 T HN 0.274 nan 8.240 nan 0.000 0.447 47 F N 2.052 122.085 119.950 0.139 0.000 2.311 47 F HA 0.553 5.080 4.527 0.000 0.000 0.371 47 F C 1.100 176.960 175.800 0.100 0.000 1.083 47 F CA -0.950 57.149 58.000 0.165 0.000 1.113 47 F CB 0.625 39.722 39.000 0.162 0.000 1.349 47 F HN 0.735 nan 8.300 nan 0.000 0.470 48 G N 1.088 110.007 108.800 0.198 0.000 2.535 48 G HA2 0.573 4.533 3.960 0.000 0.000 0.282 48 G HA3 0.573 4.533 3.960 0.000 0.000 0.282 48 G C -0.433 174.548 174.900 0.136 0.000 1.350 48 G CA -0.480 44.697 45.100 0.128 0.000 1.039 48 G HN 0.499 nan 8.290 nan 0.000 0.509 49 T N -2.222 112.386 114.554 0.091 0.000 2.907 49 T HA 0.724 5.074 4.350 0.000 0.000 0.292 49 T C -0.468 174.268 174.700 0.061 0.000 1.043 49 T CA -0.893 61.254 62.100 0.078 0.000 1.003 49 T CB 2.315 71.221 68.868 0.064 0.000 1.084 49 T HN 0.891 nan 8.240 nan 0.000 0.483 50 K N -0.110 120.322 120.400 0.054 0.000 2.469 50 K HA 0.602 4.922 4.320 0.000 0.000 0.268 50 K C -1.008 175.614 176.600 0.035 0.000 1.027 50 K CA -1.115 55.197 56.287 0.042 0.000 0.893 50 K CB 1.123 33.649 32.500 0.043 0.000 1.460 50 K HN 0.349 nan 8.250 nan 0.000 0.449 51 E N 1.414 121.634 120.200 0.032 0.000 2.437 51 E HA 0.116 4.466 4.350 0.000 0.000 0.263 51 E C -2.177 174.435 176.600 0.021 0.000 1.030 51 E CA -1.514 54.905 56.400 0.032 0.000 0.934 51 E CB -0.064 29.660 29.700 0.040 0.000 0.943 51 E HN 0.379 nan 8.360 nan 0.000 0.444 52 P HA 0.044 nan 4.420 nan 0.000 0.269 52 P C -0.561 176.709 177.300 -0.050 0.000 1.209 52 P CA 0.218 63.270 63.100 -0.079 0.000 0.776 52 P CB 0.332 31.901 31.700 -0.218 0.000 0.876 53 L N 4.032 125.226 121.223 -0.049 0.000 2.417 53 L HA 0.452 4.793 4.340 0.000 0.000 0.259 53 L C -0.520 176.386 176.870 0.059 0.000 1.023 53 L CA -1.059 53.801 54.840 0.033 0.000 0.901 53 L CB -0.803 41.271 42.059 0.024 0.000 1.227 53 L HN 0.311 nan 8.230 nan 0.000 0.454 54 Y N 0.804 121.157 120.300 0.088 0.000 2.511 54 Y HA 0.440 4.990 4.550 0.000 0.000 0.332 54 Y C 1.359 177.291 175.900 0.053 0.000 1.177 54 Y CA 1.038 59.173 58.100 0.058 0.000 1.422 54 Y CB 0.611 39.081 38.460 0.017 0.000 1.271 54 Y HN 0.856 nan 8.280 nan 0.000 0.550 55 E N 1.874 122.186 120.200 0.187 0.000 2.415 55 E HA 0.270 4.620 4.350 0.000 0.000 0.262 55 E C 1.331 177.980 176.600 0.081 0.000 1.038 55 E CA 0.076 56.543 56.400 0.110 0.000 0.921 55 E CB 0.016 29.755 29.700 0.066 0.000 0.950 55 E HN 0.772 nan 8.360 nan 0.000 0.438 56 K N 0.918 121.346 120.400 0.047 0.000 2.218 56 K HA -0.086 4.234 4.320 0.000 0.000 0.205 56 K C 0.278 176.883 176.600 0.007 0.000 1.046 56 K CA 2.157 58.459 56.287 0.026 0.000 0.933 56 K CB -0.678 31.830 32.500 0.014 0.000 0.728 56 K HN 0.896 nan 8.250 nan 0.000 0.454 57 D N -4.229 116.169 120.400 -0.004 0.000 2.732 57 D HA 0.594 5.234 4.640 0.000 0.000 0.229 57 D C 0.761 177.044 176.300 -0.029 0.000 1.152 57 D CA -0.044 53.943 54.000 -0.023 0.000 0.854 57 D CB 1.387 42.165 40.800 -0.037 0.000 1.590 57 D HN 0.063 nan 8.370 nan 0.000 0.468 58 S N 0.736 116.416 115.700 -0.034 0.000 2.387 58 S HA 0.157 4.627 4.470 0.000 0.000 0.221 58 S C 1.170 175.735 174.600 -0.057 0.000 1.041 58 S CA 0.847 59.024 58.200 -0.039 0.000 0.959 58 S CB -0.428 62.745 63.200 -0.043 0.000 0.843 58 S HN 0.615 nan 8.310 nan 0.000 0.488 59 S N 0.153 115.824 115.700 -0.047 0.000 2.661 59 S HA 0.450 4.920 4.470 0.000 0.000 0.265 59 S C 1.119 175.695 174.600 -0.042 0.000 1.225 59 S CA -0.024 58.151 58.200 -0.042 0.000 0.986 59 S CB 1.036 64.224 63.200 -0.020 0.000 1.008 59 S HN 0.188 nan 8.310 nan 0.000 0.565 60 V N 0.899 120.807 119.914 -0.010 0.000 2.535 60 V HA 0.058 4.178 4.120 0.000 0.000 0.246 60 V C 2.854 179.049 176.094 0.169 0.000 1.045 60 V CA 1.616 63.952 62.300 0.060 0.000 1.058 60 V CB -1.564 30.312 31.823 0.088 0.000 0.689 60 V HN 0.983 nan 8.190 nan 0.000 0.461 61 A N 0.137 123.021 122.820 0.107 0.000 2.015 61 A HA 0.038 4.358 4.320 0.000 0.000 0.219 61 A C 2.321 179.953 177.584 0.081 0.000 1.163 61 A CA 1.717 53.820 52.037 0.110 0.000 0.646 61 A CB -0.456 18.573 19.000 0.049 0.000 0.806 61 A HN 0.526 nan 8.150 nan 0.000 0.448 62 A N 0.639 123.479 122.820 0.033 0.000 1.970 62 A HA -0.050 4.270 4.320 0.000 0.000 0.216 62 A C 2.178 179.753 177.584 -0.016 0.000 1.170 62 A CA 1.303 53.341 52.037 0.002 0.000 0.645 62 A CB -0.381 18.609 19.000 -0.017 0.000 0.816 62 A HN 0.685 nan 8.150 nan 0.000 0.447 63 R N -2.103 118.366 120.500 -0.052 0.000 2.119 63 R HA 0.060 4.400 4.340 0.000 0.000 0.222 63 R C 1.088 177.275 176.300 -0.188 0.000 1.088 63 R CA 1.417 57.427 56.100 -0.150 0.000 0.984 63 R CB -0.506 29.642 30.300 -0.254 0.000 0.884 63 R HN 0.304 nan 8.270 nan 0.000 0.447 64 F N 0.784 120.739 119.950 0.008 0.000 2.780 64 F HA 0.158 4.685 4.527 0.000 0.000 0.299 64 F C 2.293 178.057 175.800 -0.060 0.000 1.146 64 F CA 0.456 58.471 58.000 0.024 0.000 1.428 64 F CB 0.219 39.244 39.000 0.041 0.000 1.115 64 F HN 0.141 nan 8.300 nan 0.000 0.583 65 Q N 0.422 120.263 119.800 0.068 0.000 2.200 65 Q HA 0.011 4.351 4.340 0.000 0.000 0.197 65 Q C 2.344 178.312 176.000 -0.054 0.000 0.953 65 Q CA 1.070 56.854 55.803 -0.031 0.000 0.851 65 Q CB -0.140 28.588 28.738 -0.016 0.000 0.938 65 Q HN 0.227 nan 8.270 nan 0.000 0.488 66 R N -0.478 120.008 120.500 -0.022 0.000 2.120 66 R HA -0.082 4.258 4.340 0.000 0.000 0.234 66 R C 2.152 178.463 176.300 0.018 0.000 1.123 66 R CA 1.501 57.595 56.100 -0.009 0.000 0.975 66 R CB -0.166 30.128 30.300 -0.010 0.000 0.866 66 R HN 0.381 nan 8.270 nan 0.000 0.446 67 M N -0.311 119.309 119.600 0.034 0.000 2.229 67 M HA -0.149 4.332 4.480 0.000 0.000 0.264 67 M C 2.234 178.615 176.300 0.134 0.000 1.063 67 M CA 1.456 56.846 55.300 0.150 0.000 1.114 67 M CB 0.031 32.778 32.600 0.245 0.000 1.387 67 M HN 0.064 nan 8.290 nan 0.000 0.420 68 R N -0.096 120.250 120.500 -0.257 0.000 2.115 68 R HA -0.103 4.238 4.340 0.000 0.000 0.226 68 R C 1.673 177.883 176.300 -0.151 0.000 1.100 68 R CA 1.419 57.112 56.100 -0.678 0.000 0.980 68 R CB 0.099 29.893 30.300 -0.843 0.000 0.875 68 R HN 0.437 nan 8.270 nan 0.000 0.445 69 E N -0.319 119.848 120.200 -0.055 0.000 2.158 69 E HA -0.115 4.235 4.350 0.000 0.000 0.191 69 E C 1.546 178.189 176.600 0.072 0.000 0.982 69 E CA 0.844 57.249 56.400 0.009 0.000 0.823 69 E CB 0.242 29.939 29.700 -0.005 0.000 0.766 69 E HN 0.376 nan 8.360 nan 0.000 0.468 70 E N -0.136 120.129 120.200 0.108 0.000 2.216 70 E HA -0.104 4.246 4.350 0.000 0.000 0.192 70 E C 1.561 178.271 176.600 0.184 0.000 0.988 70 E CA 0.193 56.668 56.400 0.125 0.000 0.834 70 E CB 0.026 29.798 29.700 0.121 0.000 0.772 70 E HN 0.170 nan 8.360 nan 0.000 0.479 71 F N 2.194 122.226 119.950 0.136 0.000 2.134 71 F HA -0.160 4.368 4.527 0.000 0.000 0.299 71 F C 1.211 177.093 175.800 0.137 0.000 1.097 71 F CA 1.535 59.650 58.000 0.191 0.000 1.264 71 F CB 0.175 39.404 39.000 0.381 0.000 1.001 71 F HN -0.101 nan 8.300 nan 0.000 0.479 72 D N -0.528 119.991 120.400 0.198 0.000 2.355 72 D HA -0.034 4.606 4.640 0.000 0.000 0.218 72 D C 1.792 178.096 176.300 0.006 0.000 1.004 72 D CA 0.704 54.755 54.000 0.085 0.000 0.880 72 D CB 0.009 40.897 40.800 0.146 0.000 0.911 72 D HN 0.348 nan 8.370 nan 0.000 0.528 73 K N -0.566 119.838 120.400 0.006 0.000 2.306 73 K HA 0.268 4.588 4.320 0.000 0.000 0.200 73 K C 1.574 178.156 176.600 -0.030 0.000 1.083 73 K CA 0.289 56.573 56.287 -0.004 0.000 0.959 73 K CB 0.843 33.353 32.500 0.017 0.000 0.994 73 K HN 0.080 nan 8.250 nan 0.000 0.492 74 I N -0.195 120.353 120.570 -0.036 0.000 3.300 74 I HA 0.099 4.269 4.170 0.000 0.000 0.279 74 I C 1.000 177.054 176.117 -0.106 0.000 1.172 74 I CA 0.485 61.762 61.300 -0.039 0.000 1.431 74 I CB 0.882 38.888 38.000 0.010 0.000 1.240 74 I HN 0.320 nan 8.210 nan 0.000 0.453 75 G N 1.062 109.728 108.800 -0.224 0.000 2.378 75 G HA2 -0.193 3.767 3.960 0.000 0.000 0.198 75 G HA3 -0.193 3.767 3.960 0.000 0.000 0.198 75 G C -0.280 174.492 174.900 -0.213 0.000 1.223 75 G CA -0.321 44.506 45.100 -0.456 0.000 1.088 75 G HN 0.090 nan 8.290 nan 0.000 0.530 76 M N 1.145 120.733 119.600 -0.020 0.000 2.251 76 M HA 0.316 4.796 4.480 0.000 0.000 0.343 76 M C 0.905 177.351 176.300 0.243 0.000 1.245 76 M CA 0.143 55.620 55.300 0.295 0.000 1.061 76 M CB 0.316 33.075 32.600 0.265 0.000 1.723 76 M HN 0.622 nan 8.290 nan 0.000 0.449 77 R N 4.440 125.112 120.500 0.287 0.000 2.390 77 R HA 0.307 4.647 4.340 0.000 0.000 0.291 77 R C -0.979 175.431 176.300 0.184 0.000 1.070 77 R CA -0.262 55.961 56.100 0.205 0.000 1.014 77 R CB 0.722 31.137 30.300 0.193 0.000 1.007 77 R HN 0.732 nan 8.270 nan 0.000 0.466 78 R N 2.784 123.365 120.500 0.135 0.000 2.275 78 R HA 0.249 4.589 4.340 0.000 0.000 0.326 78 R C -0.906 175.421 176.300 0.046 0.000 0.973 78 R CA -0.475 55.694 56.100 0.115 0.000 0.854 78 R CB 2.072 32.450 30.300 0.130 0.000 1.156 78 R HN 0.567 nan 8.270 nan 0.000 0.487 79 T N 2.258 116.809 114.554 -0.004 0.000 2.859 79 T HA 0.404 4.755 4.350 0.000 0.000 0.281 79 T C -0.170 174.500 174.700 -0.051 0.000 1.005 79 T CA -0.727 61.356 62.100 -0.029 0.000 1.025 79 T CB 1.759 70.606 68.868 -0.035 0.000 0.977 79 T HN 0.363 nan 8.240 nan 0.000 0.458 80 V N -0.249 119.653 119.914 -0.021 0.000 2.483 80 V HA 0.768 4.888 4.120 0.000 0.000 0.297 80 V C -0.537 175.557 176.094 0.001 0.000 1.027 80 V CA -0.831 61.486 62.300 0.028 0.000 0.855 80 V CB 1.570 33.425 31.823 0.054 0.000 0.995 80 V HN 0.714 nan 8.190 nan 0.000 0.424 81 E N 2.398 122.611 120.200 0.022 0.000 2.207 81 E HA 0.802 5.152 4.350 0.000 0.000 0.270 81 E C 0.244 176.860 176.600 0.028 0.000 0.927 81 E CA -0.195 56.194 56.400 -0.020 0.000 0.799 81 E CB 2.412 32.078 29.700 -0.057 0.000 1.172 81 E HN 1.387 nan 8.360 nan 0.000 0.404 82 G N 0.227 109.004 108.800 -0.038 0.000 2.478 82 G HA2 0.494 4.454 3.960 0.000 0.000 0.317 82 G HA3 0.494 4.454 3.960 0.000 0.000 0.317 82 G C -0.768 174.107 174.900 -0.042 0.000 1.259 82 G CA -0.488 44.599 45.100 -0.023 0.000 0.933 82 G HN 0.507 nan 8.290 nan 0.000 0.478 83 V N 3.542 123.455 119.914 -0.001 0.000 2.368 83 V HA 0.290 4.410 4.120 0.000 0.000 0.266 83 V C -0.271 175.813 176.094 -0.017 0.000 1.045 83 V CA -0.484 61.804 62.300 -0.020 0.000 0.899 83 V CB 0.796 32.622 31.823 0.004 0.000 1.006 83 V HN 0.506 nan 8.190 nan 0.000 0.470 84 L N 7.038 128.230 121.223 -0.052 0.000 2.282 84 L HA 0.574 4.914 4.340 0.000 0.000 0.288 84 L C -0.177 176.648 176.870 -0.075 0.000 1.033 84 L CA 0.198 55.008 54.840 -0.050 0.000 0.807 84 L CB 1.392 43.392 42.059 -0.098 0.000 1.209 84 L HN 0.445 nan 8.230 nan 0.000 0.423 85 I N 4.264 124.802 120.570 -0.053 0.000 2.406 85 I HA 0.568 4.738 4.170 0.000 0.000 0.290 85 I C 0.023 176.119 176.117 -0.036 0.000 0.999 85 I CA -0.897 60.354 61.300 -0.083 0.000 1.124 85 I CB 1.787 39.686 38.000 -0.168 0.000 1.289 85 I HN 0.402 nan 8.210 nan 0.000 0.441 86 V N 2.623 122.531 119.914 -0.009 0.000 3.284 86 V HA 0.707 4.827 4.120 0.000 0.000 0.309 86 V C -0.946 175.235 176.094 0.146 0.000 1.190 86 V CA -0.529 61.820 62.300 0.081 0.000 1.038 86 V CB 1.826 33.687 31.823 0.063 0.000 1.198 86 V HN 0.922 nan 8.190 nan 0.000 0.465 87 H N -1.510 117.638 119.070 0.130 0.000 2.771 87 H HA 0.838 5.394 4.556 0.000 0.000 0.361 87 H C -1.071 174.287 175.328 0.049 0.000 1.108 87 H CA -0.550 55.606 56.048 0.180 0.000 1.201 87 H CB 1.841 31.800 29.762 0.328 0.000 1.681 87 H HN 0.909 nan 8.280 nan 0.000 0.534 88 E N 2.321 122.552 120.200 0.050 0.000 2.256 88 E HA 0.224 4.574 4.350 0.000 0.000 0.268 88 E C -0.698 175.900 176.600 -0.005 0.000 0.877 88 E CA -0.991 55.271 56.400 -0.230 0.000 0.757 88 E CB 0.656 29.987 29.700 -0.615 0.000 1.183 88 E HN 0.894 nan 8.360 nan 0.000 0.418 89 H N 3.402 122.560 119.070 0.147 0.000 2.770 89 H HA -0.164 4.392 4.556 0.000 0.000 0.309 89 H C -0.152 175.196 175.328 0.033 0.000 1.206 89 H CA 1.030 57.139 56.048 0.101 0.000 1.147 89 H CB -1.381 28.451 29.762 0.117 0.000 1.422 89 H HN 0.815 nan 8.280 nan 0.000 0.420 90 R N -2.218 118.295 120.500 0.021 0.000 3.516 90 R HA -0.205 4.135 4.340 0.000 0.000 0.271 90 R C -0.317 175.752 176.300 -0.385 0.000 1.098 90 R CA 1.050 56.897 56.100 -0.422 0.000 0.732 90 R CB -1.059 29.003 30.300 -0.396 0.000 1.152 90 R HN 0.269 nan 8.270 nan 0.000 0.455 91 L N -0.593 120.638 121.223 0.013 0.000 2.455 91 L HA 0.538 4.879 4.340 0.000 0.000 0.264 91 L C -2.495 174.530 176.870 0.258 0.000 0.968 91 L CA -2.098 52.822 54.840 0.134 0.000 0.827 91 L CB 2.056 44.198 42.059 0.140 0.000 1.317 91 L HN -0.269 nan 8.230 nan 0.000 0.407 92 P HA 0.219 nan 4.420 nan 0.000 0.266 92 P C -1.575 175.653 177.300 -0.121 0.000 1.195 92 P CA 0.236 63.325 63.100 -0.019 0.000 0.768 92 P CB 0.313 31.847 31.700 -0.277 0.000 0.838 93 H N -0.028 118.981 119.070 -0.103 0.000 2.589 93 H HA 0.400 4.957 4.556 0.000 0.000 0.351 93 H C -0.657 174.576 175.328 -0.158 0.000 1.074 93 H CA -0.765 55.203 56.048 -0.135 0.000 1.203 93 H CB 1.118 30.817 29.762 -0.104 0.000 1.558 93 H HN 0.017 nan 8.280 nan 0.000 0.522 94 V N 4.924 124.775 119.914 -0.105 0.000 2.432 94 V HA 0.136 4.256 4.120 0.000 0.000 0.275 94 V C 0.228 176.246 176.094 -0.127 0.000 1.043 94 V CA -0.645 61.579 62.300 -0.126 0.000 0.925 94 V CB 0.745 32.470 31.823 -0.163 0.000 0.985 94 V HN 0.575 nan 8.190 nan 0.000 0.466 95 L N 6.745 127.890 121.223 -0.130 0.000 2.360 95 L HA 0.444 4.784 4.340 0.000 0.000 0.276 95 L C -0.370 176.418 176.870 -0.138 0.000 1.121 95 L CA 0.137 54.882 54.840 -0.159 0.000 0.845 95 L CB 0.324 42.253 42.059 -0.217 0.000 1.143 95 L HN 0.450 nan 8.230 nan 0.000 0.452 96 L N 4.364 125.528 121.223 -0.099 0.000 2.354 96 L HA 0.583 4.923 4.340 0.000 0.000 0.264 96 L C -0.504 176.388 176.870 0.037 0.000 1.008 96 L CA -0.764 54.064 54.840 -0.020 0.000 0.819 96 L CB 2.263 44.346 42.059 0.040 0.000 1.339 96 L HN 0.427 nan 8.230 nan 0.000 0.420 97 L N 1.648 122.916 121.223 0.074 0.000 2.325 97 L HA 0.499 4.839 4.340 0.000 0.000 0.279 97 L C -0.243 176.710 176.870 0.138 0.000 1.054 97 L CA -0.228 54.696 54.840 0.139 0.000 0.804 97 L CB 1.450 43.648 42.059 0.231 0.000 1.200 97 L HN 0.592 nan 8.230 nan 0.000 0.436 98 Q N 1.488 121.315 119.800 0.045 0.000 2.353 98 Q HA 0.354 4.694 4.340 0.000 0.000 0.268 98 Q C -0.602 175.264 176.000 -0.224 0.000 1.045 98 Q CA -0.619 55.053 55.803 -0.219 0.000 0.811 98 Q CB 2.207 30.746 28.738 -0.332 0.000 1.305 98 Q HN 0.545 nan 8.270 nan 0.000 0.447 99 L N 2.266 123.332 121.223 -0.261 0.000 2.488 99 L HA 0.373 4.713 4.340 0.000 0.000 0.186 99 L C 1.246 177.983 176.870 -0.220 0.000 1.124 99 L CA 1.473 56.142 54.840 -0.285 0.000 0.838 99 L CB -0.578 41.333 42.059 -0.248 0.000 1.107 99 L HN 0.796 nan 8.230 nan 0.000 0.494 100 G N -2.069 106.625 108.800 -0.176 0.000 3.224 100 G HA2 0.083 4.043 3.960 0.000 0.000 0.161 100 G HA3 0.083 4.043 3.960 0.000 0.000 0.161 100 G C 0.921 175.716 174.900 -0.174 0.000 1.872 100 G CA 0.840 45.849 45.100 -0.152 0.000 1.012 100 G HN 0.232 nan 8.290 nan 0.000 0.504 101 T N -2.017 112.443 114.554 -0.156 0.000 3.003 101 T HA 0.133 4.483 4.350 0.000 0.000 0.261 101 T C 1.684 176.266 174.700 -0.198 0.000 1.003 101 T CA 1.397 63.404 62.100 -0.154 0.000 0.917 101 T CB -0.048 68.772 68.868 -0.079 0.000 1.084 101 T HN 0.490 nan 8.240 nan 0.000 0.522 102 T N -1.546 112.888 114.554 -0.200 0.000 2.958 102 T HA 0.392 4.742 4.350 0.000 0.000 0.256 102 T C -0.108 174.486 174.700 -0.177 0.000 0.983 102 T CA -0.394 61.624 62.100 -0.137 0.000 0.924 102 T CB -0.097 68.749 68.868 -0.038 0.000 1.136 102 T HN 0.238 nan 8.240 nan 0.000 0.506 103 F N 2.115 121.792 119.950 -0.456 0.000 2.427 103 F HA 0.686 5.213 4.527 0.000 0.000 0.346 103 F C -1.468 174.001 175.800 -0.551 0.000 1.120 103 F CA -2.329 55.455 58.000 -0.360 0.000 1.033 103 F CB 0.817 39.683 39.000 -0.224 0.000 1.126 103 F HN -0.035 nan 8.300 nan 0.000 0.462 104 F N 4.781 124.276 119.950 -0.759 0.000 2.546 104 F HA 0.634 5.161 4.527 0.000 0.000 0.320 104 F C -0.498 174.907 175.800 -0.658 0.000 1.076 104 F CA -0.805 56.905 58.000 -0.484 0.000 0.928 104 F CB 2.154 41.041 39.000 -0.188 0.000 1.189 104 F HN 0.428 nan 8.300 nan 0.000 0.465 105 K N 1.084 121.412 120.400 -0.120 0.000 2.579 105 K HA 0.718 5.038 4.320 0.000 0.000 0.284 105 K C -2.185 174.398 176.600 -0.030 0.000 0.990 105 K CA -0.964 55.258 56.287 -0.109 0.000 0.880 105 K CB 1.698 34.163 32.500 -0.058 0.000 1.488 105 K HN 0.598 nan 8.250 nan 0.000 0.425 106 L N 1.762 122.947 121.223 -0.063 0.000 2.379 106 L HA 0.492 4.833 4.340 0.000 0.000 0.269 106 L C -2.000 174.817 176.870 -0.088 0.000 1.084 106 L CA -2.147 52.645 54.840 -0.079 0.000 0.802 106 L CB 1.002 43.005 42.059 -0.094 0.000 1.175 106 L HN 0.616 nan 8.230 nan 0.000 0.448 107 P HA 0.283 nan 4.420 nan 0.000 0.268 107 P C -0.009 177.187 177.300 -0.173 0.000 1.204 107 P CA 0.275 63.268 63.100 -0.179 0.000 0.768 107 P CB 1.203 32.761 31.700 -0.236 0.000 0.842 108 G N 0.521 109.221 108.800 -0.166 0.000 2.260 108 G HA2 0.465 4.426 3.960 0.000 0.000 0.250 108 G HA3 0.465 4.426 3.960 0.000 0.000 0.250 108 G C -0.503 174.342 174.900 -0.092 0.000 1.340 108 G CA 0.517 45.533 45.100 -0.139 0.000 1.056 108 G HN 0.909 nan 8.290 nan 0.000 0.471 109 G N -1.206 107.554 108.800 -0.067 0.000 2.347 109 G HA2 0.457 4.417 3.960 0.000 0.000 0.224 109 G HA3 0.457 4.417 3.960 0.000 0.000 0.224 109 G C -1.011 173.871 174.900 -0.029 0.000 1.318 109 G CA 0.203 45.279 45.100 -0.040 0.000 1.016 109 G HN 0.935 nan 8.290 nan 0.000 0.469 110 E N 0.016 120.207 120.200 -0.015 0.000 2.331 110 E HA 0.524 4.874 4.350 0.000 0.000 0.272 110 E C -0.231 176.367 176.600 -0.002 0.000 1.036 110 E CA -0.244 56.157 56.400 0.001 0.000 0.864 110 E CB 1.418 31.126 29.700 0.013 0.000 1.035 110 E HN 0.364 nan 8.360 nan 0.000 0.408 111 L N 2.828 124.058 121.223 0.011 0.000 2.312 111 L HA 0.261 4.601 4.340 0.000 0.000 0.281 111 L C 0.064 176.947 176.870 0.020 0.000 1.070 111 L CA -0.520 54.326 54.840 0.011 0.000 0.805 111 L CB 0.862 42.933 42.059 0.021 0.000 1.174 111 L HN 0.467 nan 8.230 nan 0.000 0.434 112 N N 3.382 122.090 118.700 0.013 0.000 2.513 112 N HA 0.148 4.889 4.740 0.000 0.000 0.268 112 N C -2.448 173.075 175.510 0.023 0.000 1.180 112 N CA -1.108 51.952 53.050 0.017 0.000 0.948 112 N CB 0.317 38.811 38.487 0.011 0.000 1.083 112 N HN 0.351 nan 8.380 nan 0.000 0.455 113 P HA -0.045 nan 4.420 nan 0.000 0.259 113 P C 0.839 178.153 177.300 0.023 0.000 1.163 113 P CA 1.005 64.121 63.100 0.027 0.000 0.760 113 P CB 0.316 32.028 31.700 0.021 0.000 0.762 114 G N 1.797 110.614 108.800 0.028 0.000 2.199 114 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 114 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 114 G C 0.223 175.137 174.900 0.024 0.000 0.982 114 G CA -0.025 45.090 45.100 0.025 0.000 0.632 114 G HN 0.615 nan 8.290 nan 0.000 0.529 115 E N 0.977 121.190 120.200 0.022 0.000 2.360 115 E HA 0.386 4.736 4.350 0.000 0.000 0.269 115 E C -0.023 176.587 176.600 0.017 0.000 1.022 115 E CA -0.378 56.030 56.400 0.014 0.000 0.887 115 E CB 0.363 30.067 29.700 0.006 0.000 0.990 115 E HN 0.222 nan 8.360 nan 0.000 0.426 116 D N 3.340 123.744 120.400 0.007 0.000 2.390 116 D HA -0.039 4.601 4.640 0.000 0.000 0.249 116 D C 0.668 176.957 176.300 -0.019 0.000 1.144 116 D CA 0.444 54.446 54.000 0.004 0.000 0.880 116 D CB 0.874 41.672 40.800 -0.003 0.000 1.182 116 D HN 0.472 nan 8.370 nan 0.000 0.451 117 E N 1.765 121.963 120.200 -0.004 0.000 2.048 117 E HA -0.224 4.127 4.350 0.000 0.000 0.202 117 E C 1.958 178.442 176.600 -0.194 0.000 1.021 117 E CA 1.526 57.904 56.400 -0.036 0.000 0.825 117 E CB -0.015 29.728 29.700 0.071 0.000 0.756 117 E HN 0.384 nan 8.360 nan 0.000 0.454 118 V N 0.833 120.598 119.914 -0.249 0.000 2.343 118 V HA -0.238 3.882 4.120 0.000 0.000 0.247 118 V C 2.201 178.167 176.094 -0.213 0.000 1.051 118 V CA 2.035 64.126 62.300 -0.348 0.000 1.036 118 V CB -0.415 31.260 31.823 -0.247 0.000 0.654 118 V HN 0.188 nan 8.190 nan 0.000 0.451 119 E N 0.429 120.555 120.200 -0.122 0.000 2.152 119 E HA -0.068 4.283 4.350 0.000 0.000 0.192 119 E C 2.215 178.765 176.600 -0.083 0.000 0.983 119 E CA 1.121 57.475 56.400 -0.077 0.000 0.818 119 E CB -0.516 29.160 29.700 -0.040 0.000 0.758 119 E HN 0.539 nan 8.360 nan 0.000 0.467 120 G N 0.202 108.947 108.800 -0.092 0.000 2.421 120 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 120 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 120 G C 1.440 176.266 174.900 -0.124 0.000 1.143 120 G CA 0.580 45.630 45.100 -0.083 0.000 0.784 120 G HN 0.268 nan 8.290 nan 0.000 0.541 121 L N 0.579 121.696 121.223 -0.178 0.000 2.056 121 L HA 0.138 4.478 4.340 0.000 0.000 0.207 121 L C 2.683 179.381 176.870 -0.286 0.000 1.078 121 L CA 1.790 56.492 54.840 -0.231 0.000 0.749 121 L CB -0.431 41.451 42.059 -0.296 0.000 0.901 121 L HN 0.077 nan 8.230 nan 0.000 0.433 122 K N -0.795 119.463 120.400 -0.237 0.000 2.103 122 K HA -0.236 4.084 4.320 0.000 0.000 0.207 122 K C 2.286 178.779 176.600 -0.177 0.000 1.048 122 K CA 1.634 57.791 56.287 -0.217 0.000 0.930 122 K CB -0.234 32.246 32.500 -0.033 0.000 0.716 122 K HN 0.321 nan 8.250 nan 0.000 0.444 123 R N 1.197 121.627 120.500 -0.117 0.000 2.073 123 R HA -0.113 4.227 4.340 0.000 0.000 0.234 123 R C 2.209 178.442 176.300 -0.111 0.000 1.134 123 R CA 1.224 57.279 56.100 -0.074 0.000 0.952 123 R CB -0.242 30.027 30.300 -0.051 0.000 0.850 123 R HN 0.107 nan 8.270 nan 0.000 0.433 124 L N 0.294 121.422 121.223 -0.158 0.000 2.141 124 L HA -0.149 4.191 4.340 0.000 0.000 0.209 124 L C 2.651 179.368 176.870 -0.255 0.000 1.094 124 L CA 0.763 55.501 54.840 -0.170 0.000 0.763 124 L CB -0.239 41.726 42.059 -0.156 0.000 0.908 124 L HN 0.282 nan 8.230 nan 0.000 0.437 125 M N -0.766 118.572 119.600 -0.435 0.000 2.117 125 M HA -0.167 4.314 4.480 0.000 0.000 0.262 125 M C 2.349 178.416 176.300 -0.387 0.000 1.065 125 M CA 1.921 56.771 55.300 -0.749 0.000 1.114 125 M CB -1.268 30.316 32.600 -1.694 0.000 1.361 125 M HN 0.225 nan 8.290 nan 0.000 0.408 126 T N -0.354 114.125 114.554 -0.125 0.000 2.821 126 T HA -0.135 4.215 4.350 0.000 0.000 0.267 126 T C 1.766 176.516 174.700 0.083 0.000 1.046 126 T CA 1.146 63.367 62.100 0.202 0.000 1.139 126 T CB -0.167 68.846 68.868 0.242 0.000 0.871 126 T HN 0.437 nan 8.240 nan 0.000 0.454 127 E N 0.331 120.524 120.200 -0.012 0.000 2.085 127 E HA -0.148 4.203 4.350 0.000 0.000 0.194 127 E C 1.819 178.389 176.600 -0.050 0.000 0.994 127 E CA 1.046 57.430 56.400 -0.027 0.000 0.801 127 E CB 0.036 29.705 29.700 -0.052 0.000 0.743 127 E HN 0.358 nan 8.360 nan 0.000 0.453 128 I N -0.214 120.298 120.570 -0.096 0.000 2.628 128 I HA -0.087 4.084 4.170 0.000 0.000 0.255 128 I C 2.016 178.094 176.117 -0.065 0.000 1.119 128 I CA 0.818 62.022 61.300 -0.159 0.000 1.448 128 I CB -0.395 37.450 38.000 -0.259 0.000 1.133 128 I HN 0.138 nan 8.210 nan 0.000 0.438 129 L N 0.159 121.418 121.223 0.060 0.000 2.906 129 L HA 0.348 4.688 4.340 0.000 0.000 0.255 129 L C 1.023 178.148 176.870 0.425 0.000 1.166 129 L CA -0.297 54.694 54.840 0.251 0.000 0.977 129 L CB 0.396 42.631 42.059 0.293 0.000 1.313 129 L HN 0.082 nan 8.230 nan 0.000 0.549 130 G N 1.632 110.630 108.800 0.330 0.000 2.398 130 G HA2 0.218 4.178 3.960 0.000 0.000 0.246 130 G HA3 0.218 4.178 3.960 0.000 0.000 0.246 130 G C 0.207 175.206 174.900 0.165 0.000 1.289 130 G CA -0.372 44.904 45.100 0.294 0.000 0.869 130 G HN 0.306 nan 8.290 nan 0.000 0.543 131 R N 2.323 122.882 120.500 0.097 0.000 2.490 131 R HA 0.181 4.521 4.340 0.000 0.000 0.280 131 R C -0.050 176.265 176.300 0.026 0.000 1.077 131 R CA -0.554 55.566 56.100 0.034 0.000 1.065 131 R CB 0.993 31.266 30.300 -0.045 0.000 1.003 131 R HN 0.422 nan 8.270 nan 0.000 0.470 132 Q N 1.397 121.209 119.800 0.021 0.000 2.360 132 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 132 Q C 0.380 176.379 176.000 -0.002 0.000 0.915 132 Q CA 0.530 56.342 55.803 0.015 0.000 0.943 132 Q CB 0.081 28.832 28.738 0.020 0.000 1.064 132 Q HN 0.758 nan 8.270 nan 0.000 0.511 133 D N 0.451 120.842 120.400 -0.017 0.000 2.182 133 D HA -0.138 4.502 4.640 0.000 0.000 0.201 133 D C 1.362 177.644 176.300 -0.029 0.000 0.986 133 D CA 2.082 56.064 54.000 -0.031 0.000 0.847 133 D CB 0.102 40.869 40.800 -0.055 0.000 0.942 133 D HN 0.457 nan 8.370 nan 0.000 0.467 134 G N -1.329 107.456 108.800 -0.025 0.000 2.308 134 G HA2 -0.279 3.681 3.960 0.000 0.000 0.221 134 G HA3 -0.279 3.681 3.960 0.000 0.000 0.221 134 G C 0.350 175.231 174.900 -0.033 0.000 1.032 134 G CA 0.114 45.200 45.100 -0.022 0.000 0.623 134 G HN 0.316 nan 8.290 nan 0.000 0.506 135 V N 2.606 122.490 119.914 -0.050 0.000 2.694 135 V HA 0.454 4.574 4.120 0.000 0.000 0.306 135 V C 1.683 177.734 176.094 -0.071 0.000 1.054 135 V CA 0.625 62.886 62.300 -0.065 0.000 1.161 135 V CB 0.531 32.302 31.823 -0.086 0.000 0.916 135 V HN 1.351 nan 8.190 nan 0.000 0.490 136 L N 5.514 126.697 121.223 -0.066 0.000 2.462 136 L HA 0.433 4.773 4.340 0.000 0.000 0.272 136 L C 0.391 177.193 176.870 -0.112 0.000 1.166 136 L CA 0.143 54.943 54.840 -0.066 0.000 0.880 136 L CB -0.218 41.812 42.059 -0.048 0.000 1.142 136 L HN 0.947 nan 8.230 nan 0.000 0.473 137 Q N 2.356 122.073 119.800 -0.138 0.000 2.464 137 Q HA 0.490 4.830 4.340 0.000 0.000 0.256 137 Q C -0.205 175.609 176.000 -0.309 0.000 1.020 137 Q CA 0.187 55.834 55.803 -0.261 0.000 0.716 137 Q CB 0.841 29.372 28.738 -0.345 0.000 1.230 137 Q HN 0.980 nan 8.270 nan 0.000 0.494 138 D N 2.832 123.100 120.400 -0.221 0.000 2.308 138 D HA 0.194 4.834 4.640 0.000 0.000 0.251 138 D C -1.033 175.166 176.300 -0.169 0.000 1.127 138 D CA -0.171 53.758 54.000 -0.118 0.000 0.876 138 D CB 0.416 41.193 40.800 -0.040 0.000 1.176 138 D HN 0.439 nan 8.370 nan 0.000 0.446 139 W N 1.198 122.508 121.300 0.016 0.000 2.315 139 W HA 0.440 5.100 4.660 0.000 0.000 0.316 139 W C -0.040 176.485 176.519 0.010 0.000 1.211 139 W CA -0.811 56.549 57.345 0.025 0.000 1.201 139 W CB 1.530 31.000 29.460 0.016 0.000 1.184 139 W HN 0.318 nan 8.180 nan 0.000 0.544 140 V N 6.708 126.762 119.914 0.234 0.000 2.204 140 V HA 0.148 4.268 4.120 0.000 0.000 0.264 140 V C 0.175 176.354 176.094 0.142 0.000 1.106 140 V CA -0.874 61.513 62.300 0.144 0.000 0.947 140 V CB -0.926 30.956 31.823 0.098 0.000 1.164 140 V HN 0.481 nan 8.190 nan 0.000 0.461 141 I N -0.433 120.206 120.570 0.114 0.000 2.529 141 I HA 0.464 4.634 4.170 0.000 0.000 0.284 141 I C 0.410 176.565 176.117 0.063 0.000 1.082 141 I CA 0.604 61.943 61.300 0.066 0.000 1.406 141 I CB 1.233 39.194 38.000 -0.065 0.000 1.405 141 I HN 0.411 nan 8.210 nan 0.000 0.548 142 D N 2.482 122.954 120.400 0.120 0.000 2.123 142 D HA 0.178 4.818 4.640 0.000 0.000 0.323 142 D C -0.702 175.722 176.300 0.208 0.000 1.075 142 D CA -0.037 54.041 54.000 0.130 0.000 0.892 142 D CB 0.711 41.570 40.800 0.098 0.000 1.716 142 D HN 0.643 nan 8.370 nan 0.000 0.531 143 D N 0.544 121.100 120.400 0.260 0.000 2.505 143 D HA 0.217 4.857 4.640 0.000 0.000 0.249 143 D C -0.957 175.499 176.300 0.260 0.000 1.082 143 D CA -0.411 53.749 54.000 0.266 0.000 0.839 143 D CB 2.171 43.131 40.800 0.268 0.000 1.317 143 D HN 0.089 nan 8.370 nan 0.000 0.497 144 C N 3.710 123.059 119.300 0.082 0.000 2.435 144 C HA 0.436 4.897 4.460 0.000 0.000 0.375 144 C C 1.787 176.711 174.990 -0.110 0.000 1.281 144 C CA -0.421 58.407 59.018 -0.316 0.000 1.963 144 C CB -1.379 26.132 27.740 -0.381 0.000 2.490 144 C HN 0.684 nan 8.230 nan 0.000 0.557 145 I N 3.746 124.239 120.570 -0.129 0.000 4.181 145 I HA 0.572 4.742 4.170 0.000 0.000 0.331 145 I C 0.653 176.755 176.117 -0.025 0.000 1.312 145 I CA 0.374 61.683 61.300 0.015 0.000 1.146 145 I CB 0.068 38.151 38.000 0.139 0.000 1.074 145 I HN 0.747 nan 8.210 nan 0.000 0.402 146 G N 0.687 109.423 108.800 -0.108 0.000 2.523 146 G HA2 0.366 4.326 3.960 0.000 0.000 0.291 146 G HA3 0.366 4.326 3.960 0.000 0.000 0.291 146 G C -2.215 172.566 174.900 -0.199 0.000 1.450 146 G CA -0.713 44.327 45.100 -0.102 0.000 0.790 146 G HN 0.059 nan 8.290 nan 0.000 0.496 147 N N -0.315 118.189 118.700 -0.326 0.000 2.371 147 N HA 0.432 5.173 4.740 0.000 0.000 0.291 147 N C -1.769 173.286 175.510 -0.758 0.000 1.053 147 N CA -0.281 52.446 53.050 -0.538 0.000 0.870 147 N CB 2.320 40.429 38.487 -0.629 0.000 1.503 147 N HN 0.473 nan 8.380 nan 0.000 0.485 148 W N 1.691 122.630 121.300 -0.601 0.000 2.656 148 W HA 0.514 5.174 4.660 0.001 0.000 0.327 148 W C -0.479 175.828 176.519 -0.353 0.000 1.041 148 W CA -0.573 56.554 57.345 -0.362 0.000 1.229 148 W CB 1.469 30.797 29.460 -0.221 0.000 1.397 148 W HN 0.243 nan 8.180 nan 0.000 0.479 149 W N 3.416 124.856 121.300 0.234 0.000 2.587 149 W HA 0.476 5.136 4.660 0.000 0.000 0.324 149 W C -0.129 176.483 176.519 0.155 0.000 1.040 149 W CA -1.406 56.052 57.345 0.189 0.000 1.222 149 W CB 1.928 31.461 29.460 0.121 0.000 1.381 149 W HN 0.090 nan 8.180 nan 0.000 0.483 150 R N 3.979 124.680 120.500 0.335 0.000 2.229 150 R HA 0.234 4.575 4.340 0.000 0.000 0.332 150 R C -1.664 174.713 176.300 0.128 0.000 0.989 150 R CA -1.402 54.816 56.100 0.197 0.000 0.842 150 R CB 1.691 32.076 30.300 0.142 0.000 1.119 150 R HN 0.068 nan 8.270 nan 0.000 0.456 151 P HA -0.024 nan 4.420 nan 0.000 0.214 151 P C -0.667 176.551 177.300 -0.137 0.000 1.162 151 P CA 1.016 64.122 63.100 0.009 0.000 0.871 151 P CB 0.350 32.093 31.700 0.073 0.000 0.783 152 N N -2.072 116.557 118.700 -0.119 0.000 2.619 152 N HA 0.357 5.097 4.740 0.000 0.000 0.294 152 N C -0.744 174.611 175.510 -0.259 0.000 1.279 152 N CA -0.698 52.201 53.050 -0.252 0.000 0.867 152 N CB 0.265 38.698 38.487 -0.090 0.000 1.329 152 N HN -0.225 nan 8.380 nan 0.000 0.557 153 F N 0.851 120.791 119.950 -0.016 0.000 2.727 153 F HA 0.206 4.733 4.527 0.000 0.000 0.349 153 F C 0.202 175.893 175.800 -0.181 0.000 1.172 153 F CA 0.268 58.310 58.000 0.070 0.000 1.355 153 F CB -0.866 38.174 39.000 0.067 0.000 1.546 153 F HN 0.160 nan 8.300 nan 0.000 0.596 154 E N -0.290 119.856 120.200 -0.091 0.000 2.393 154 E HA 0.245 4.595 4.350 0.000 0.000 0.273 154 E C -1.941 174.581 176.600 -0.131 0.000 0.918 154 E CA -2.099 54.062 56.400 -0.398 0.000 0.773 154 E CB 1.874 31.470 29.700 -0.173 0.000 1.275 154 E HN -0.124 nan 8.360 nan 0.000 0.451 155 P HA -0.081 nan 4.420 nan 0.000 0.216 155 P C -2.148 175.184 177.300 0.052 0.000 1.153 155 P CA 1.091 64.276 63.100 0.141 0.000 0.858 155 P CB -0.953 30.788 31.700 0.067 0.000 0.789 156 P HA 0.064 nan 4.420 nan 0.000 0.264 156 P C -0.417 176.708 177.300 -0.292 0.000 1.193 156 P CA 0.847 63.844 63.100 -0.172 0.000 0.763 156 P CB 0.234 31.879 31.700 -0.093 0.000 0.810 157 Q N 1.711 121.240 119.800 -0.452 0.000 2.413 157 Q HA 0.586 4.926 4.340 0.000 0.000 0.276 157 Q C -1.176 174.583 176.000 -0.402 0.000 1.099 157 Q CA -0.647 54.987 55.803 -0.282 0.000 0.814 157 Q CB 2.000 30.729 28.738 -0.016 0.000 1.379 157 Q HN 0.392 nan 8.270 nan 0.000 0.436 158 Y N -0.152 120.321 120.300 0.288 0.000 2.512 158 Y HA 0.335 4.885 4.550 0.000 0.000 0.348 158 Y C -1.961 173.662 175.900 -0.461 0.000 0.990 158 Y CA -2.417 55.619 58.100 -0.107 0.000 1.033 158 Y CB 1.505 39.669 38.460 -0.493 0.000 1.259 158 Y HN 0.479 nan 8.280 nan 0.000 0.461 159 P HA 0.052 nan 4.420 nan 0.000 0.255 159 P C -1.412 175.780 177.300 -0.179 0.000 1.427 159 P CA 0.595 63.090 63.100 -1.009 0.000 0.863 159 P CB -0.334 30.734 31.700 -1.053 0.000 1.444 160 Y N -3.204 117.220 120.300 0.208 0.000 2.677 160 Y HA 0.522 5.072 4.550 0.000 0.000 0.334 160 Y C -0.848 175.152 175.900 0.166 0.000 1.196 160 Y CA -2.055 56.189 58.100 0.240 0.000 1.059 160 Y CB 0.164 38.645 38.460 0.035 0.000 1.315 160 Y HN -0.370 nan 8.280 nan 0.000 0.455 161 I N 3.662 124.217 120.570 -0.024 0.000 2.325 161 I HA 0.383 4.553 4.170 0.000 0.000 0.291 161 I C -2.200 173.927 176.117 0.017 0.000 1.019 161 I CA -1.788 59.400 61.300 -0.187 0.000 1.302 161 I CB 1.026 38.665 38.000 -0.601 0.000 1.401 161 I HN 0.417 nan 8.210 nan 0.000 0.485 162 P HA 0.041 nan 4.420 nan 0.000 0.269 162 P C 0.482 177.728 177.300 -0.090 0.000 1.215 162 P CA -0.191 62.913 63.100 0.007 0.000 0.780 162 P CB 0.767 32.420 31.700 -0.079 0.000 0.898 163 A N 2.180 124.992 122.820 -0.012 0.000 1.978 163 A HA -0.217 4.103 4.320 0.000 0.000 0.220 163 A C 1.607 179.190 177.584 -0.000 0.000 1.170 163 A CA 1.702 53.729 52.037 -0.017 0.000 0.636 163 A CB -1.379 17.624 19.000 0.004 0.000 0.810 163 A HN 0.798 nan 8.150 nan 0.000 0.448 164 H N -1.815 117.222 119.070 -0.056 0.000 2.524 164 H HA 0.347 4.903 4.556 0.000 0.000 0.280 164 H C -0.292 175.011 175.328 -0.042 0.000 1.018 164 H CA -0.369 55.652 56.048 -0.045 0.000 1.165 164 H CB -0.379 29.361 29.762 -0.037 0.000 1.411 164 H HN 0.262 nan 8.280 nan 0.000 0.569 165 I N 2.454 122.818 120.570 -0.344 0.000 2.433 165 I HA 0.102 4.272 4.170 0.000 0.000 0.292 165 I C 1.139 177.152 176.117 -0.174 0.000 1.001 165 I CA -0.326 60.805 61.300 -0.282 0.000 1.119 165 I CB 1.912 39.709 38.000 -0.338 0.000 1.289 165 I HN 0.152 nan 8.210 nan 0.000 0.438 166 T N 2.062 116.552 114.554 -0.108 0.000 2.987 166 T HA 0.220 4.570 4.350 0.000 0.000 0.248 166 T C 0.538 175.207 174.700 -0.050 0.000 0.997 166 T CA -0.008 62.043 62.100 -0.081 0.000 1.013 166 T CB 0.220 69.063 68.868 -0.042 0.000 1.077 166 T HN 0.391 nan 8.240 nan 0.000 0.483 167 K N 2.845 123.244 120.400 -0.003 0.000 2.521 167 K HA 0.574 4.895 4.320 0.000 0.000 0.248 167 K C -3.099 173.549 176.600 0.080 0.000 0.978 167 K CA -1.845 54.493 56.287 0.085 0.000 0.947 167 K CB 1.754 34.379 32.500 0.207 0.000 1.165 167 K HN 0.165 nan 8.250 nan 0.000 0.445 168 P HA 0.118 nan 4.420 nan 0.000 0.274 168 P C 0.172 177.548 177.300 0.127 0.000 1.237 168 P CA -0.603 62.538 63.100 0.068 0.000 0.793 168 P CB 0.870 32.669 31.700 0.164 0.000 0.977 169 K N 0.350 120.716 120.400 -0.058 0.000 2.116 169 K HA 0.035 4.355 4.320 0.000 0.000 0.203 169 K C 0.659 177.359 176.600 0.165 0.000 1.052 169 K CA 1.197 57.388 56.287 -0.161 0.000 0.952 169 K CB 0.237 32.366 32.500 -0.619 0.000 0.729 169 K HN 0.557 nan 8.250 nan 0.000 0.446 170 E N 0.051 120.365 120.200 0.190 0.000 2.340 170 E HA 0.150 4.500 4.350 0.000 0.000 0.273 170 E C -1.492 175.301 176.600 0.321 0.000 0.891 170 E CA -0.430 56.110 56.400 0.232 0.000 0.757 170 E CB 1.730 31.523 29.700 0.156 0.000 1.231 170 E HN 0.142 nan 8.360 nan 0.000 0.439 171 H N 4.092 123.248 119.070 0.144 0.000 2.708 171 H HA 0.304 4.860 4.556 0.000 0.000 0.320 171 H C -1.197 174.090 175.328 -0.069 0.000 0.991 171 H CA -0.687 55.364 56.048 0.004 0.000 1.243 171 H CB 1.186 31.018 29.762 0.116 0.000 1.446 171 H HN 0.293 nan 8.280 nan 0.000 0.502 172 K N 4.869 125.063 120.400 -0.343 0.000 2.183 172 K HA 0.249 4.569 4.320 0.000 0.000 0.274 172 K C -1.035 175.267 176.600 -0.497 0.000 1.009 172 K CA -0.689 55.412 56.287 -0.309 0.000 0.888 172 K CB 0.974 33.407 32.500 -0.111 0.000 1.078 172 K HN 0.512 nan 8.250 nan 0.000 0.459 173 K N 4.601 124.774 120.400 -0.378 0.000 2.507 173 K HA 0.329 4.649 4.320 0.000 0.000 0.252 173 K C -1.580 174.892 176.600 -0.212 0.000 0.943 173 K CA -0.688 55.383 56.287 -0.361 0.000 0.808 173 K CB 0.913 33.219 32.500 -0.323 0.000 1.142 173 K HN 0.368 nan 8.250 nan 0.000 0.426 174 L N 4.773 125.823 121.223 -0.289 0.000 2.309 174 L HA 0.561 4.901 4.340 0.000 0.000 0.282 174 L C -0.969 175.672 176.870 -0.381 0.000 1.036 174 L CA -0.166 54.570 54.840 -0.174 0.000 0.806 174 L CB 0.875 42.900 42.059 -0.057 0.000 1.220 174 L HN 0.512 nan 8.230 nan 0.000 0.429 175 F N 2.326 122.269 119.950 -0.011 0.000 2.551 175 F HA 0.504 5.031 4.527 0.000 0.000 0.316 175 F C -0.283 175.519 175.800 0.003 0.000 1.089 175 F CA -0.719 57.284 58.000 0.006 0.000 0.915 175 F CB 1.861 40.854 39.000 -0.012 0.000 1.186 175 F HN 0.185 nan 8.300 nan 0.000 0.456 176 L N 3.858 125.197 121.223 0.194 0.000 2.278 176 L HA 0.542 4.882 4.340 0.000 0.000 0.287 176 L C -0.998 175.925 176.870 0.088 0.000 1.072 176 L CA -0.294 54.588 54.840 0.071 0.000 0.819 176 L CB 0.480 42.486 42.059 -0.089 0.000 1.176 176 L HN 0.387 nan 8.230 nan 0.000 0.435 177 V N 5.634 125.597 119.914 0.082 0.000 2.364 177 V HA 0.270 4.390 4.120 0.000 0.000 0.272 177 V C 0.080 176.253 176.094 0.131 0.000 1.036 177 V CA -0.583 61.793 62.300 0.128 0.000 0.880 177 V CB 1.165 33.077 31.823 0.148 0.000 0.991 177 V HN 0.700 nan 8.190 nan 0.000 0.460 178 Q N 4.767 124.651 119.800 0.141 0.000 2.279 178 Q HA 0.495 4.835 4.340 0.000 0.000 0.256 178 Q C -0.739 175.373 176.000 0.187 0.000 0.937 178 Q CA -0.275 55.611 55.803 0.139 0.000 0.933 178 Q CB 1.904 30.707 28.738 0.109 0.000 1.189 178 Q HN 0.601 nan 8.270 nan 0.000 0.417 179 L N 2.327 123.684 121.223 0.224 0.000 2.399 179 L HA 0.232 4.572 4.340 0.000 0.000 0.265 179 L C 0.661 177.677 176.870 0.243 0.000 1.089 179 L CA -0.895 54.102 54.840 0.261 0.000 0.802 179 L CB 0.815 43.069 42.059 0.325 0.000 1.180 179 L HN 0.451 nan 8.230 nan 0.000 0.454 180 Q N 0.843 120.714 119.800 0.118 0.000 2.396 180 Q HA 0.025 4.365 4.340 0.000 0.000 0.221 180 Q C 0.670 176.461 176.000 -0.348 0.000 1.025 180 Q CA -0.192 55.568 55.803 -0.072 0.000 0.946 180 Q CB 0.781 29.430 28.738 -0.149 0.000 1.224 180 Q HN 0.604 nan 8.270 nan 0.000 0.539 181 E N 0.583 120.340 120.200 -0.738 0.000 2.049 181 E HA -0.170 4.181 4.350 0.000 0.000 0.198 181 E C -0.344 175.722 176.600 -0.890 0.000 1.007 181 E CA 1.363 56.953 56.400 -1.350 0.000 0.809 181 E CB 0.384 29.607 29.700 -0.795 0.000 0.749 181 E HN 0.318 nan 8.360 nan 0.000 0.450 182 K N -0.943 119.099 120.400 -0.596 0.000 2.375 182 K HA 0.680 5.001 4.320 0.000 0.000 0.249 182 K C -1.439 174.907 176.600 -0.423 0.000 0.942 182 K CA -0.530 55.402 56.287 -0.592 0.000 0.806 182 K CB 2.336 34.573 32.500 -0.439 0.000 1.227 182 K HN 0.112 nan 8.250 nan 0.000 0.430 183 A N 1.759 124.334 122.820 -0.408 0.000 2.612 183 A HA 0.638 4.958 4.320 0.000 0.000 0.293 183 A C -2.150 175.053 177.584 -0.636 0.000 1.075 183 A CA -0.681 51.075 52.037 -0.468 0.000 0.680 183 A CB 1.328 20.034 19.000 -0.490 0.000 1.279 183 A HN 0.551 nan 8.150 nan 0.000 0.411 184 L N 0.965 121.759 121.223 -0.716 0.000 2.322 184 L HA 0.903 5.243 4.340 0.000 0.000 0.281 184 L C -1.563 174.877 176.870 -0.717 0.000 1.014 184 L CA -0.213 54.273 54.840 -0.590 0.000 0.815 184 L CB 0.956 42.824 42.059 -0.317 0.000 1.247 184 L HN 0.602 nan 8.230 nan 0.000 0.421 185 F N 3.043 122.974 119.950 -0.032 0.000 2.598 185 F HA 0.839 5.367 4.527 0.000 0.000 0.327 185 F C 0.087 175.955 175.800 0.112 0.000 1.057 185 F CA -0.737 57.319 58.000 0.094 0.000 0.957 185 F CB 1.918 41.062 39.000 0.240 0.000 1.278 185 F HN 0.482 nan 8.300 nan 0.000 0.484 186 A N 1.231 124.246 122.820 0.324 0.000 2.375 186 A HA 0.698 5.018 4.320 0.000 0.000 0.291 186 A C -1.517 176.161 177.584 0.157 0.000 1.160 186 A CA -0.633 51.522 52.037 0.196 0.000 0.747 186 A CB 0.505 19.579 19.000 0.123 0.000 1.170 186 A HN 0.501 nan 8.150 nan 0.000 0.458 187 V N 4.192 124.193 119.914 0.144 0.000 2.406 187 V HA 0.288 4.408 4.120 0.000 0.000 0.272 187 V C -2.212 173.916 176.094 0.057 0.000 1.043 187 V CA -1.668 60.678 62.300 0.076 0.000 0.915 187 V CB 1.033 32.907 31.823 0.085 0.000 0.988 187 V HN 0.728 nan 8.190 nan 0.000 0.466 188 P HA 0.096 nan 4.420 nan 0.000 0.266 188 P C 0.725 178.087 177.300 0.104 0.000 1.195 188 P CA 0.007 63.136 63.100 0.049 0.000 0.768 188 P CB 0.599 32.314 31.700 0.025 0.000 0.838 189 K N 2.471 122.900 120.400 0.050 0.000 2.103 189 K HA -0.163 4.157 4.320 0.000 0.000 0.207 189 K C 1.414 178.011 176.600 -0.005 0.000 1.048 189 K CA 1.533 57.835 56.287 0.025 0.000 0.930 189 K CB -0.381 32.124 32.500 0.008 0.000 0.716 189 K HN 0.585 nan 8.250 nan 0.000 0.444 190 N N 0.025 118.692 118.700 -0.055 0.000 2.609 190 N HA -0.141 4.599 4.740 0.000 0.000 0.190 190 N C -0.361 175.001 175.510 -0.247 0.000 1.157 190 N CA 0.755 53.691 53.050 -0.189 0.000 0.918 190 N CB -0.119 38.124 38.487 -0.406 0.000 0.978 190 N HN 0.124 nan 8.380 nan 0.000 0.448 191 Y N -0.176 120.064 120.300 -0.099 0.000 2.524 191 Y HA 0.618 5.168 4.550 0.000 0.000 0.344 191 Y C 0.645 176.509 175.900 -0.061 0.000 1.012 191 Y CA -0.833 57.221 58.100 -0.076 0.000 1.068 191 Y CB 1.712 40.133 38.460 -0.066 0.000 1.249 191 Y HN 0.067 nan 8.280 nan 0.000 0.468 192 K N 1.816 122.268 120.400 0.087 0.000 2.422 192 K HA 0.763 5.083 4.320 0.000 0.000 0.251 192 K C -1.970 174.640 176.600 0.016 0.000 0.933 192 K CA -0.860 55.447 56.287 0.033 0.000 0.798 192 K CB 1.815 34.313 32.500 -0.004 0.000 1.238 192 K HN 0.696 nan 8.250 nan 0.000 0.428 193 L N 2.131 123.322 121.223 -0.053 0.000 2.292 193 L HA 0.728 5.068 4.340 0.000 0.000 0.284 193 L C 0.023 176.809 176.870 -0.141 0.000 1.065 193 L CA -0.472 54.284 54.840 -0.140 0.000 0.806 193 L CB 1.724 43.581 42.059 -0.335 0.000 1.175 193 L HN 0.672 nan 8.230 nan 0.000 0.431 194 V N 2.059 121.926 119.914 -0.079 0.000 2.864 194 V HA 0.929 5.049 4.120 0.000 0.000 0.314 194 V C -0.183 175.845 176.094 -0.109 0.000 1.073 194 V CA -0.599 61.672 62.300 -0.048 0.000 0.956 194 V CB 1.543 33.425 31.823 0.099 0.000 1.023 194 V HN 0.913 nan 8.190 nan 0.000 0.435 195 A N 2.944 125.708 122.820 -0.094 0.000 2.412 195 A HA 0.857 5.177 4.320 0.000 0.000 0.334 195 A C 0.403 178.011 177.584 0.039 0.000 1.419 195 A CA -0.034 51.970 52.037 -0.056 0.000 0.930 195 A CB -0.067 18.871 19.000 -0.103 0.000 1.149 195 A HN 1.979 nan 8.150 nan 0.000 0.515 196 A N 5.257 128.026 122.820 -0.085 0.000 2.347 196 A HA 0.649 4.970 4.320 0.000 0.000 0.287 196 A C -2.312 175.061 177.584 -0.352 0.000 1.199 196 A CA -1.473 50.424 52.037 -0.233 0.000 0.851 196 A CB -0.183 18.544 19.000 -0.456 0.000 1.118 196 A HN 0.580 nan 8.150 nan 0.000 0.525 197 P HA 0.053 nan 4.420 nan 0.000 0.269 197 P C 1.016 177.845 177.300 -0.784 0.000 1.209 197 P CA -0.227 62.261 63.100 -1.019 0.000 0.776 197 P CB 0.735 31.709 31.700 -1.210 0.000 0.876 198 L N 1.748 122.645 121.223 -0.542 0.000 2.081 198 L HA -0.232 4.109 4.340 0.000 0.000 0.212 198 L C 2.407 179.171 176.870 -0.176 0.000 1.080 198 L CA 1.922 56.597 54.840 -0.275 0.000 0.754 198 L CB -0.906 41.084 42.059 -0.115 0.000 0.893 198 L HN 0.416 nan 8.230 nan 0.000 0.433 199 F N -0.419 119.473 119.950 -0.097 0.000 2.407 199 F HA -0.055 4.472 4.527 0.000 0.000 0.299 199 F C 2.286 178.083 175.800 -0.005 0.000 1.097 199 F CA 0.883 58.871 58.000 -0.019 0.000 1.422 199 F CB -0.655 38.328 39.000 -0.028 0.000 1.067 199 F HN -0.037 nan 8.300 nan 0.000 0.539 200 E N 1.440 121.371 120.200 -0.448 0.000 2.152 200 E HA -0.062 4.288 4.350 0.000 0.000 0.192 200 E C 1.853 178.304 176.600 -0.248 0.000 0.983 200 E CA 1.312 57.557 56.400 -0.257 0.000 0.818 200 E CB -0.416 29.043 29.700 -0.401 0.000 0.758 200 E HN 0.574 nan 8.360 nan 0.000 0.467 201 L N -0.519 120.473 121.223 -0.385 0.000 2.095 201 L HA 0.016 4.356 4.340 0.000 0.000 0.204 201 L C 0.827 177.638 176.870 -0.100 0.000 1.080 201 L CA 0.102 54.708 54.840 -0.388 0.000 0.759 201 L CB -0.496 41.305 42.059 -0.430 0.000 0.914 201 L HN 0.155 nan 8.230 nan 0.000 0.439 202 Y N 2.503 122.742 120.300 -0.101 0.000 2.729 202 Y HA -0.119 4.431 4.550 0.000 0.000 0.331 202 Y C 0.789 176.699 175.900 0.017 0.000 1.208 202 Y CA 0.381 58.470 58.100 -0.018 0.000 1.521 202 Y CB -0.142 38.331 38.460 0.023 0.000 1.233 202 Y HN 0.204 nan 8.280 nan 0.000 0.539 203 D N 2.929 122.972 120.400 -0.594 0.000 3.076 203 D HA -0.282 4.358 4.640 0.000 0.000 0.218 203 D C -0.704 175.497 176.300 -0.165 0.000 1.156 203 D CA 1.437 55.149 54.000 -0.481 0.000 0.921 203 D CB -1.407 39.025 40.800 -0.613 0.000 1.113 203 D HN 0.608 nan 8.370 nan 0.000 0.418 204 N N -0.743 117.910 118.700 -0.078 0.000 2.908 204 N HA 0.555 5.295 4.740 0.000 0.000 0.316 204 N C 1.078 176.619 175.510 0.053 0.000 1.619 204 N CA 0.486 53.550 53.050 0.024 0.000 1.045 204 N CB -0.030 38.521 38.487 0.105 0.000 1.357 204 N HN 0.225 nan 8.380 nan 0.000 0.501 205 A N 1.075 123.897 122.820 0.004 0.000 1.908 205 A HA -0.027 4.293 4.320 0.000 0.000 0.218 205 A C -0.441 177.150 177.584 0.012 0.000 1.181 205 A CA 1.215 53.255 52.037 0.005 0.000 0.627 205 A CB -1.113 17.884 19.000 -0.006 0.000 0.818 205 A HN 0.403 nan 8.150 nan 0.000 0.445 206 P HA -0.021 nan 4.420 nan 0.000 0.225 206 P C 1.288 178.573 177.300 -0.024 0.000 1.148 206 P CA 1.567 64.668 63.100 0.001 0.000 0.779 206 P CB -0.164 31.540 31.700 0.006 0.000 0.780 207 G N -3.163 105.615 108.800 -0.035 0.000 2.762 207 G HA2 -0.046 3.914 3.960 0.000 0.000 0.209 207 G HA3 -0.046 3.914 3.960 0.000 0.000 0.209 207 G C 0.526 175.129 174.900 -0.494 0.000 1.134 207 G CA 0.312 45.283 45.100 -0.214 0.000 0.781 207 G HN 0.232 nan 8.290 nan 0.000 0.528 208 Y N -0.540 119.713 120.300 -0.078 0.000 2.729 208 Y HA 0.409 4.960 4.550 0.000 0.000 0.266 208 Y C 1.181 176.995 175.900 -0.143 0.000 1.064 208 Y CA -0.362 57.656 58.100 -0.136 0.000 1.251 208 Y CB 1.065 39.379 38.460 -0.243 0.000 1.379 208 Y HN 0.371 nan 8.280 nan 0.000 0.569 209 G N 1.807 110.609 108.800 0.003 0.000 2.733 209 G HA2 -0.187 3.774 3.960 0.000 0.000 0.686 209 G HA3 -0.187 3.774 3.960 0.000 0.000 0.686 209 G C -1.970 172.861 174.900 -0.114 0.000 1.373 209 G CA -0.460 44.602 45.100 -0.063 0.000 0.838 209 G HN 0.005 nan 8.290 nan 0.000 0.588 210 P HA -0.028 nan 4.420 nan 0.000 0.223 210 P C 1.966 179.050 177.300 -0.360 0.000 1.151 210 P CA 1.345 64.341 63.100 -0.174 0.000 0.787 210 P CB 0.154 31.776 31.700 -0.130 0.000 0.788 211 I N -0.621 119.568 120.570 -0.635 0.000 2.206 211 I HA -0.145 4.025 4.170 0.000 0.000 0.239 211 I C 2.680 178.579 176.117 -0.363 0.000 1.078 211 I CA 1.066 61.850 61.300 -0.859 0.000 1.367 211 I CB -0.621 36.733 38.000 -1.077 0.000 1.078 211 I HN -0.228 nan 8.210 nan 0.000 0.413 212 I N 0.866 121.273 120.570 -0.272 0.000 2.226 212 I HA -0.283 3.887 4.170 0.000 0.000 0.245 212 I C 2.728 178.751 176.117 -0.158 0.000 1.100 212 I CA 1.778 62.967 61.300 -0.186 0.000 1.374 212 I CB -0.431 37.476 38.000 -0.156 0.000 1.057 212 I HN 0.327 nan 8.210 nan 0.000 0.413 213 S N 0.023 115.650 115.700 -0.121 0.000 2.474 213 S HA -0.121 4.349 4.470 0.000 0.000 0.235 213 S C 1.801 176.373 174.600 -0.047 0.000 0.997 213 S CA 1.084 59.226 58.200 -0.097 0.000 0.949 213 S CB -0.501 62.670 63.200 -0.048 0.000 0.766 213 S HN 0.527 nan 8.310 nan 0.000 0.517 214 S N 0.336 116.035 115.700 -0.002 0.000 2.557 214 S HA 0.355 4.825 4.470 0.000 0.000 0.223 214 S C 1.390 176.062 174.600 0.119 0.000 0.969 214 S CA -0.436 57.821 58.200 0.096 0.000 0.927 214 S CB -0.543 62.782 63.200 0.209 0.000 0.806 214 S HN 0.489 nan 8.310 nan 0.000 0.489 215 L N 1.073 122.328 121.223 0.054 0.000 2.046 215 L HA 0.021 4.361 4.340 0.000 0.000 0.208 215 L C -0.722 176.209 176.870 0.102 0.000 1.077 215 L CA 1.226 56.104 54.840 0.063 0.000 0.747 215 L CB -1.633 40.421 42.059 -0.010 0.000 0.896 215 L HN 0.284 nan 8.230 nan 0.000 0.432 216 P HA -0.178 nan 4.420 nan 0.000 0.216 216 P C 1.364 178.751 177.300 0.145 0.000 1.150 216 P CA 1.161 64.337 63.100 0.127 0.000 0.837 216 P CB 0.087 31.877 31.700 0.151 0.000 0.786 217 Q N -0.467 119.433 119.800 0.166 0.000 2.020 217 Q HA -0.123 4.218 4.340 0.000 0.000 0.202 217 Q C 2.601 178.660 176.000 0.097 0.000 0.982 217 Q CA 2.102 57.986 55.803 0.135 0.000 0.838 217 Q CB -1.899 26.932 28.738 0.154 0.000 0.899 217 Q HN 0.172 nan 8.270 nan 0.000 0.423 218 L N -0.059 121.230 121.223 0.110 0.000 2.042 218 L HA -0.106 4.234 4.340 0.000 0.000 0.210 218 L C 2.363 179.295 176.870 0.104 0.000 1.076 218 L CA 2.041 56.934 54.840 0.088 0.000 0.749 218 L CB -1.633 40.498 42.059 0.119 0.000 0.893 218 L HN 0.355 nan 8.230 nan 0.000 0.432 219 L N 0.444 121.784 121.223 0.195 0.000 2.291 219 L HA -0.133 4.207 4.340 0.000 0.000 0.214 219 L C 3.053 180.093 176.870 0.284 0.000 1.120 219 L CA 1.215 56.273 54.840 0.363 0.000 0.799 219 L CB -0.417 41.872 42.059 0.383 0.000 0.925 219 L HN 0.723 nan 8.230 nan 0.000 0.446 220 S N 0.571 116.349 115.700 0.129 0.000 2.469 220 S HA -0.215 4.255 4.470 0.000 0.000 0.238 220 S C 1.899 176.458 174.600 -0.069 0.000 0.998 220 S CA 0.864 59.106 58.200 0.070 0.000 0.957 220 S CB -0.501 62.725 63.200 0.044 0.000 0.764 220 S HN 0.604 nan 8.310 nan 0.000 0.514 221 R N -0.280 120.078 120.500 -0.237 0.000 2.307 221 R HA 0.191 4.531 4.340 0.000 0.000 0.199 221 R C -0.624 175.344 176.300 -0.553 0.000 1.000 221 R CA 0.108 55.964 56.100 -0.408 0.000 1.023 221 R CB -0.460 29.536 30.300 -0.506 0.000 0.908 221 R HN 0.393 nan 8.270 nan 0.000 0.473 222 F N 1.670 121.443 119.950 -0.295 0.000 2.408 222 F HA 0.232 4.759 4.527 0.000 0.000 0.344 222 F C 0.282 175.686 175.800 -0.660 0.000 1.112 222 F CA -1.654 56.007 58.000 -0.565 0.000 1.096 222 F CB 1.005 39.438 39.000 -0.944 0.000 1.129 222 F HN -0.080 nan 8.300 nan 0.000 0.486 223 N N 3.253 121.793 118.700 -0.266 0.000 2.415 223 N HA 0.172 4.913 4.740 0.000 0.000 0.250 223 N C -1.325 174.028 175.510 -0.262 0.000 1.127 223 N CA -0.103 52.825 53.050 -0.204 0.000 0.945 223 N CB -0.168 38.262 38.487 -0.095 0.000 1.196 223 N HN 0.231 nan 8.380 nan 0.000 0.499 224 F N 3.848 123.739 119.950 -0.098 0.000 2.420 224 F HA 0.354 4.881 4.527 0.000 0.000 0.352 224 F C 0.589 176.098 175.800 -0.486 0.000 1.108 224 F CA -0.767 57.054 58.000 -0.299 0.000 1.162 224 F CB 0.602 39.358 39.000 -0.406 0.000 1.118 224 F HN 0.233 nan 8.300 nan 0.000 0.510 225 I N 4.606 125.041 120.570 -0.224 0.000 2.342 225 I HA 0.071 4.241 4.170 0.000 0.000 0.291 225 I C -0.593 175.246 176.117 -0.464 0.000 1.010 225 I CA -0.899 60.239 61.300 -0.271 0.000 1.308 225 I CB 0.499 38.411 38.000 -0.146 0.000 1.400 225 I HN 0.460 nan 8.210 nan 0.000 0.488 226 Y N 4.743 124.927 120.300 -0.194 0.000 2.880 226 Y HA 0.267 4.817 4.550 0.000 0.000 0.329 226 Y C 0.812 176.585 175.900 -0.211 0.000 1.156 226 Y CA -0.614 57.211 58.100 -0.460 0.000 1.348 226 Y CB -0.323 37.777 38.460 -0.599 0.000 1.280 226 Y HN 0.443 nan 8.280 nan 0.000 0.516 227 N N 1.935 120.629 118.700 -0.010 0.000 2.483 227 N HA 0.130 4.870 4.740 0.000 0.000 0.264 227 N C 0.668 176.335 175.510 0.262 0.000 1.197 227 N CA 0.185 53.288 53.050 0.088 0.000 0.927 227 N CB 1.458 39.941 38.487 -0.006 0.000 1.065 227 N HN 0.634 nan 8.380 nan 0.000 0.461 228 L N 0.003 121.338 121.223 0.187 0.000 2.728 228 L HA 0.342 4.682 4.340 0.000 0.000 0.238 228 L C 0.960 177.905 176.870 0.126 0.000 1.143 228 L CA 0.985 55.932 54.840 0.179 0.000 0.937 228 L CB -1.889 40.246 42.059 0.127 0.000 1.225 228 L HN 0.862 nan 8.230 nan 0.000 0.507 229 E N 0.000 120.276 120.200 0.126 0.000 2.725 229 E HA 0.000 4.350 4.350 0.000 0.000 0.291 229 E CA 0.000 56.444 56.400 0.074 0.000 0.976 229 E CB 0.000 29.723 29.700 0.039 0.000 0.812 229 E HN 0.000 nan 8.360 nan 0.000 0.440