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 2gtl_1_M DATA FIRST_RESID 9 DATA SEQUENCE RFQYLVKNQN LHIDYLAKKL HDIEEEYNKL THDVDKKTIR QLKARISNLE DATA SEQUENCE EHHcDEHESE cRGDVPEcIH DLLFcDGEKD cRDGSDEDPE TcSLNITHVG DATA SEQUENCE SSYTGLATWT ScEDLNPDHA IVTITAAHRK SFFPNRVWLR ATLSYELDEH DATA SEQUENCE DHTVSTTQLR GFYNFGKREL LLAPLKGQSE GYGVIcDFNL GDDDHADcKI DATA SEQUENCE VVPSSLFVcA HFNAQRY 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 175.514 176.300 -1.311 0.000 0.893 9 R CA 0.000 55.517 56.100 -0.971 0.000 0.921 9 R CB 0.000 29.953 30.300 -0.578 0.000 0.687 10 F N -0.721 118.693 119.950 -0.894 0.000 2.557 10 F HA 0.353 4.881 4.527 0.001 0.000 0.300 10 F C 1.698 177.410 175.800 -0.148 0.000 0.867 10 F CA -0.294 57.372 58.000 -0.556 0.000 1.085 10 F CB -0.270 38.600 39.000 -0.217 0.000 0.907 10 F HN -0.266 nan 8.300 nan 0.000 0.700 11 Q N 1.466 121.230 119.800 -0.060 0.000 2.444 11 Q HA 0.033 4.375 4.340 0.003 0.000 0.206 11 Q C 1.590 177.704 176.000 0.189 0.000 0.948 11 Q CA 0.616 56.483 55.803 0.106 0.000 0.946 11 Q CB -0.361 28.401 28.738 0.041 0.000 1.027 11 Q HN 0.784 nan 8.270 nan 0.000 0.513 12 Y N -2.744 117.520 120.300 -0.060 0.000 2.384 12 Y HA -0.122 4.429 4.550 0.002 0.000 0.289 12 Y C 1.867 177.759 175.900 -0.012 0.000 1.152 12 Y CA 0.171 58.240 58.100 -0.051 0.000 1.258 12 Y CB -0.416 38.004 38.460 -0.067 0.000 0.979 12 Y HN 0.150 nan 8.280 nan 0.000 0.549 13 L N -0.202 121.188 121.223 0.279 0.000 2.609 13 L HA 0.261 4.603 4.340 0.003 0.000 0.230 13 L C 2.049 178.976 176.870 0.096 0.000 1.087 13 L CA 0.569 55.437 54.840 0.046 0.000 0.874 13 L CB -0.480 41.553 42.059 -0.044 0.000 1.114 13 L HN 0.225 nan 8.230 nan 0.000 0.488 14 V N 0.233 120.235 119.914 0.146 0.000 2.500 14 V HA -0.029 4.093 4.120 0.003 0.000 0.243 14 V C 3.212 179.358 176.094 0.087 0.000 1.039 14 V CA 1.783 64.149 62.300 0.110 0.000 1.053 14 V CB -0.381 31.514 31.823 0.119 0.000 0.695 14 V HN 0.687 nan 8.190 nan 0.000 0.463 15 K N 2.042 122.493 120.400 0.086 0.000 2.228 15 K HA -0.293 4.028 4.320 0.003 0.000 0.205 15 K C 1.559 178.191 176.600 0.054 0.000 1.045 15 K CA 2.369 58.693 56.287 0.061 0.000 0.931 15 K CB -1.196 31.333 32.500 0.048 0.000 0.727 15 K HN 0.918 nan 8.250 nan 0.000 0.458 16 N N -1.095 117.640 118.700 0.057 0.000 2.432 16 N HA -0.045 4.697 4.740 0.003 0.000 0.174 16 N C 1.887 177.449 175.510 0.086 0.000 1.037 16 N CA 0.870 53.951 53.050 0.053 0.000 0.892 16 N CB -0.091 38.413 38.487 0.028 0.000 1.049 16 N HN 0.600 nan 8.380 nan 0.000 0.442 17 Q N 0.833 120.688 119.800 0.091 0.000 2.061 17 Q HA -0.064 4.277 4.340 0.003 0.000 0.204 17 Q C 1.320 177.386 176.000 0.109 0.000 0.984 17 Q CA 1.827 57.699 55.803 0.114 0.000 0.846 17 Q CB -0.292 28.496 28.738 0.083 0.000 0.902 17 Q HN 0.561 nan 8.270 nan 0.000 0.421 18 N N -0.297 118.452 118.700 0.081 0.000 2.364 18 N HA -0.139 4.602 4.740 0.003 0.000 0.183 18 N C 1.405 176.968 175.510 0.087 0.000 1.022 18 N CA 0.304 53.395 53.050 0.069 0.000 0.883 18 N CB 0.068 38.588 38.487 0.054 0.000 0.965 18 N HN 0.243 nan 8.380 nan 0.000 0.438 19 L N 0.589 121.874 121.223 0.104 0.000 2.127 19 L HA -0.101 4.240 4.340 0.003 0.000 0.203 19 L C 2.121 179.115 176.870 0.206 0.000 1.080 19 L CA 1.601 56.509 54.840 0.114 0.000 0.768 19 L CB -1.288 40.813 42.059 0.070 0.000 0.924 19 L HN 0.293 nan 8.230 nan 0.000 0.444 20 H N -0.820 118.308 119.070 0.098 0.000 2.422 20 H HA -0.156 4.401 4.556 0.002 0.000 0.298 20 H C 2.315 177.743 175.328 0.168 0.000 1.098 20 H CA 1.349 57.495 56.048 0.163 0.000 1.315 20 H CB 0.442 30.271 29.762 0.112 0.000 1.382 20 H HN 0.279 nan 8.280 nan 0.000 0.523 21 I N 0.657 121.328 120.570 0.168 0.000 2.296 21 I HA -0.143 4.028 4.170 0.003 0.000 0.242 21 I C 2.717 178.885 176.117 0.085 0.000 1.087 21 I CA 1.143 62.471 61.300 0.046 0.000 1.393 21 I CB -0.721 37.285 38.000 0.010 0.000 1.093 21 I HN 0.482 nan 8.210 nan 0.000 0.421 22 D N -0.070 120.395 120.400 0.108 0.000 2.271 22 D HA -0.304 4.338 4.640 0.003 0.000 0.207 22 D C 1.911 178.311 176.300 0.166 0.000 0.983 22 D CA 1.438 55.498 54.000 0.099 0.000 0.878 22 D CB -0.845 40.005 40.800 0.083 0.000 0.920 22 D HN 0.589 nan 8.370 nan 0.000 0.479 23 Y N -0.058 120.281 120.300 0.064 0.000 2.109 23 Y HA 0.005 4.556 4.550 0.002 0.000 0.281 23 Y C 2.363 178.303 175.900 0.067 0.000 1.113 23 Y CA 0.567 58.714 58.100 0.078 0.000 1.098 23 Y CB -0.176 38.366 38.460 0.136 0.000 0.996 23 Y HN 0.129 nan 8.280 nan 0.000 0.485 24 L N 1.530 122.646 121.223 -0.178 0.000 2.034 24 L HA -0.335 4.007 4.340 0.003 0.000 0.217 24 L C 2.843 179.633 176.870 -0.134 0.000 1.077 24 L CA 2.132 56.782 54.840 -0.316 0.000 0.769 24 L CB -1.651 40.275 42.059 -0.221 0.000 0.890 24 L HN 0.484 nan 8.230 nan 0.000 0.435 25 A N -0.617 122.180 122.820 -0.038 0.000 1.917 25 A HA -0.303 4.019 4.320 0.003 0.000 0.219 25 A C 2.616 180.222 177.584 0.038 0.000 1.182 25 A CA 3.034 55.069 52.037 -0.003 0.000 0.633 25 A CB -0.821 18.182 19.000 0.005 0.000 0.819 25 A HN 0.429 nan 8.150 nan 0.000 0.448 26 K N -1.090 119.352 120.400 0.069 0.000 2.044 26 K HA 0.049 4.370 4.320 0.003 0.000 0.204 26 K C 2.380 179.045 176.600 0.108 0.000 1.049 26 K CA 2.221 58.582 56.287 0.122 0.000 0.945 26 K CB -1.456 31.142 32.500 0.164 0.000 0.724 26 K HN 0.777 nan 8.250 nan 0.000 0.440 27 K N 0.860 121.281 120.400 0.034 0.000 2.281 27 K HA 0.156 4.477 4.320 0.003 0.000 0.203 27 K C 2.099 178.689 176.600 -0.016 0.000 1.046 27 K CA 1.555 57.836 56.287 -0.010 0.000 0.938 27 K CB -0.822 31.567 32.500 -0.186 0.000 0.737 27 K HN 0.559 nan 8.250 nan 0.000 0.458 28 L N -1.578 119.640 121.223 -0.009 0.000 2.221 28 L HA 0.096 4.438 4.340 0.003 0.000 0.202 28 L C 2.659 179.558 176.870 0.048 0.000 1.074 28 L CA 1.330 56.169 54.840 -0.002 0.000 0.795 28 L CB -0.025 42.024 42.059 -0.016 0.000 0.960 28 L HN 0.536 nan 8.230 nan 0.000 0.458 29 H N 0.903 119.968 119.070 -0.009 0.000 2.387 29 H HA -0.150 4.408 4.556 0.002 0.000 0.299 29 H C 1.822 177.162 175.328 0.019 0.000 1.090 29 H CA 2.095 58.147 56.048 0.007 0.000 1.332 29 H CB -0.364 29.408 29.762 0.016 0.000 1.386 29 H HN 0.577 nan 8.280 nan 0.000 0.516 30 D N -0.358 120.064 120.400 0.037 0.000 2.392 30 D HA 0.027 4.669 4.640 0.003 0.000 0.228 30 D C 1.992 178.275 176.300 -0.028 0.000 1.003 30 D CA 1.071 55.065 54.000 -0.010 0.000 0.917 30 D CB -0.351 40.477 40.800 0.047 0.000 0.890 30 D HN 0.564 nan 8.370 nan 0.000 0.532 31 I N -0.990 119.562 120.570 -0.031 0.000 3.132 31 I HA 0.038 4.209 4.170 0.003 0.000 0.255 31 I C 2.455 178.565 176.117 -0.011 0.000 1.118 31 I CA 0.462 61.752 61.300 -0.016 0.000 1.463 31 I CB 0.153 38.141 38.000 -0.019 0.000 1.356 31 I HN 0.153 nan 8.210 nan 0.000 0.463 32 E N 1.272 121.445 120.200 -0.045 0.000 2.273 32 E HA -0.311 4.040 4.350 0.003 0.000 0.198 32 E C 1.809 178.406 176.600 -0.004 0.000 1.002 32 E CA 1.502 57.884 56.400 -0.030 0.000 0.828 32 E CB 0.223 29.897 29.700 -0.042 0.000 0.747 32 E HN 0.321 nan 8.360 nan 0.000 0.491 33 E N 0.945 121.070 120.200 -0.124 0.000 2.033 33 E HA -0.176 4.176 4.350 0.003 0.000 0.189 33 E C 1.757 178.334 176.600 -0.039 0.000 0.979 33 E CA 1.397 57.714 56.400 -0.138 0.000 0.802 33 E CB -0.120 29.438 29.700 -0.237 0.000 0.763 33 E HN 0.310 nan 8.360 nan 0.000 0.449 34 E N -1.243 118.945 120.200 -0.021 0.000 2.401 34 E HA -0.224 4.128 4.350 0.003 0.000 0.199 34 E C 1.424 178.039 176.600 0.024 0.000 1.023 34 E CA 0.589 56.987 56.400 -0.004 0.000 0.859 34 E CB -0.122 29.581 29.700 0.004 0.000 0.780 34 E HN 0.401 nan 8.360 nan 0.000 0.523 35 Y N 1.263 121.516 120.300 -0.078 0.000 2.153 35 Y HA -0.073 4.479 4.550 0.003 0.000 0.289 35 Y C 1.855 177.693 175.900 -0.102 0.000 1.119 35 Y CA 1.683 59.737 58.100 -0.077 0.000 1.116 35 Y CB -0.316 38.105 38.460 -0.065 0.000 1.004 35 Y HN 0.030 nan 8.280 nan 0.000 0.501 36 N N 0.805 119.447 118.700 -0.097 0.000 2.258 36 N HA -0.179 4.563 4.740 0.003 0.000 0.187 36 N C 1.283 176.638 175.510 -0.258 0.000 1.012 36 N CA 1.798 54.721 53.050 -0.211 0.000 0.870 36 N CB -0.467 38.004 38.487 -0.028 0.000 0.977 36 N HN 0.472 nan 8.380 nan 0.000 0.434 37 K N 1.071 121.366 120.400 -0.175 0.000 2.790 37 K HA 0.247 4.568 4.320 0.003 0.000 0.229 37 K C 0.221 176.709 176.600 -0.186 0.000 1.040 37 K CA 0.146 56.348 56.287 -0.142 0.000 1.211 37 K CB -0.699 31.753 32.500 -0.080 0.000 1.002 37 K HN 0.202 nan 8.250 nan 0.000 0.479 38 L N 0.935 121.968 121.223 -0.317 0.000 2.431 38 L HA 0.349 4.691 4.340 0.003 0.000 0.266 38 L C 0.225 176.837 176.870 -0.429 0.000 0.978 38 L CA -0.990 53.656 54.840 -0.322 0.000 0.822 38 L CB 2.530 44.377 42.059 -0.352 0.000 1.310 38 L HN 0.411 nan 8.230 nan 0.000 0.409 39 T N -0.920 113.475 114.554 -0.265 0.000 2.866 39 T HA 0.085 4.437 4.350 0.003 0.000 0.293 39 T C 0.208 174.771 174.700 -0.229 0.000 1.005 39 T CA -0.149 61.835 62.100 -0.194 0.000 1.162 39 T CB -0.135 68.694 68.868 -0.064 0.000 0.968 39 T HN 0.499 nan 8.240 nan 0.000 0.530 40 H N 1.055 120.063 119.070 -0.103 0.000 2.598 40 H HA 0.309 4.866 4.556 0.003 0.000 0.371 40 H C 0.773 176.074 175.328 -0.045 0.000 1.468 40 H CA -0.561 55.437 56.048 -0.084 0.000 1.454 40 H CB 0.190 29.921 29.762 -0.052 0.000 1.579 40 H HN 0.639 nan 8.280 nan 0.000 0.611 41 D N 0.182 120.656 120.400 0.122 0.000 2.357 41 D HA 0.129 4.771 4.640 0.003 0.000 0.242 41 D C -0.031 176.302 176.300 0.054 0.000 1.153 41 D CA -0.139 53.901 54.000 0.066 0.000 0.918 41 D CB 1.140 41.976 40.800 0.060 0.000 1.181 41 D HN 0.301 nan 8.370 nan 0.000 0.435 42 V N -2.062 117.870 119.914 0.031 0.000 2.465 42 V HA 0.375 4.496 4.120 0.003 0.000 0.279 42 V C 0.514 176.613 176.094 0.009 0.000 1.045 42 V CA -0.957 61.353 62.300 0.016 0.000 0.938 42 V CB 0.639 32.467 31.823 0.008 0.000 0.986 42 V HN 0.623 nan 8.190 nan 0.000 0.467 43 D N 2.689 123.089 120.400 0.000 0.000 2.533 43 D HA 0.384 5.025 4.640 0.003 0.000 0.236 43 D C 1.362 177.659 176.300 -0.005 0.000 1.137 43 D CA 0.532 54.530 54.000 -0.003 0.000 0.867 43 D CB 0.558 41.352 40.800 -0.010 0.000 1.170 43 D HN 1.308 nan 8.370 nan 0.000 0.474 44 K N 0.721 121.120 120.400 -0.001 0.000 2.160 44 K HA -0.026 4.296 4.320 0.003 0.000 0.206 44 K C 2.593 179.186 176.600 -0.011 0.000 1.047 44 K CA 2.436 58.722 56.287 -0.003 0.000 0.930 44 K CB -1.369 31.132 32.500 0.002 0.000 0.720 44 K HN 1.066 nan 8.250 nan 0.000 0.450 45 K N 0.494 120.885 120.400 -0.015 0.000 2.360 45 K HA -0.061 4.260 4.320 0.003 0.000 0.201 45 K C 2.418 178.987 176.600 -0.051 0.000 1.046 45 K CA 1.966 58.236 56.287 -0.029 0.000 0.945 45 K CB -1.088 31.399 32.500 -0.022 0.000 0.750 45 K HN 0.623 nan 8.250 nan 0.000 0.464 46 T N 0.531 115.062 114.554 -0.039 0.000 2.837 46 T HA 0.092 4.444 4.350 0.003 0.000 0.248 46 T C 1.893 176.570 174.700 -0.038 0.000 1.033 46 T CA 0.739 62.813 62.100 -0.044 0.000 1.150 46 T CB -0.089 68.762 68.868 -0.027 0.000 0.865 46 T HN 0.292 nan 8.240 nan 0.000 0.425 47 I N 1.910 122.466 120.570 -0.023 0.000 2.145 47 I HA -0.214 3.958 4.170 0.003 0.000 0.244 47 I C 2.629 178.734 176.117 -0.021 0.000 1.075 47 I CA 1.557 62.847 61.300 -0.017 0.000 1.332 47 I CB -0.872 37.123 38.000 -0.008 0.000 1.033 47 I HN 0.243 nan 8.210 nan 0.000 0.410 48 R N 0.304 120.790 120.500 -0.024 0.000 2.096 48 R HA -0.256 4.086 4.340 0.003 0.000 0.240 48 R C 2.134 178.413 176.300 -0.036 0.000 1.139 48 R CA 1.743 57.829 56.100 -0.023 0.000 0.952 48 R CB -0.757 29.529 30.300 -0.023 0.000 0.854 48 R HN 0.547 nan 8.270 nan 0.000 0.436 49 Q N 0.178 119.941 119.800 -0.062 0.000 2.167 49 Q HA -0.091 4.251 4.340 0.003 0.000 0.202 49 Q C 2.043 178.011 176.000 -0.053 0.000 0.970 49 Q CA 0.834 56.588 55.803 -0.082 0.000 0.855 49 Q CB 0.170 28.828 28.738 -0.133 0.000 0.911 49 Q HN 0.186 nan 8.270 nan 0.000 0.438 50 L N 0.615 121.815 121.223 -0.039 0.000 1.993 50 L HA -0.141 4.201 4.340 0.003 0.000 0.206 50 L C 2.182 179.041 176.870 -0.018 0.000 1.074 50 L CA 1.766 56.590 54.840 -0.027 0.000 0.746 50 L CB -0.956 41.090 42.059 -0.021 0.000 0.896 50 L HN 0.254 nan 8.230 nan 0.000 0.435 51 K N -0.409 119.984 120.400 -0.011 0.000 2.173 51 K HA -0.229 4.092 4.320 0.003 0.000 0.207 51 K C 1.975 178.577 176.600 0.004 0.000 1.046 51 K CA 1.541 57.828 56.287 -0.000 0.000 0.929 51 K CB -0.080 32.422 32.500 0.004 0.000 0.720 51 K HN 0.352 nan 8.250 nan 0.000 0.453 52 A N 1.508 124.325 122.820 -0.004 0.000 1.826 52 A HA -0.113 4.208 4.320 0.003 0.000 0.214 52 A C 1.969 179.550 177.584 -0.005 0.000 1.212 52 A CA 0.917 52.954 52.037 0.001 0.000 0.605 52 A CB -0.427 18.566 19.000 -0.012 0.000 0.861 52 A HN 0.129 nan 8.150 nan 0.000 0.447 53 R N -0.378 120.110 120.500 -0.021 0.000 2.165 53 R HA -0.218 4.124 4.340 0.003 0.000 0.254 53 R C 2.039 178.323 176.300 -0.026 0.000 1.153 53 R CA 1.958 58.042 56.100 -0.026 0.000 0.971 53 R CB -0.940 29.342 30.300 -0.031 0.000 0.878 53 R HN 0.641 nan 8.270 nan 0.000 0.449 54 I N -0.096 120.462 120.570 -0.021 0.000 2.133 54 I HA -0.253 3.919 4.170 0.003 0.000 0.238 54 I C 2.570 178.671 176.117 -0.028 0.000 1.074 54 I CA 1.234 62.520 61.300 -0.023 0.000 1.342 54 I CB -0.430 37.561 38.000 -0.014 0.000 1.053 54 I HN 0.123 nan 8.210 nan 0.000 0.404 55 S N 0.560 116.258 115.700 -0.002 0.000 2.461 55 S HA -0.215 4.256 4.470 0.003 0.000 0.246 55 S C 1.524 176.112 174.600 -0.021 0.000 1.007 55 S CA 1.747 59.962 58.200 0.024 0.000 0.976 55 S CB -0.766 62.490 63.200 0.094 0.000 0.763 55 S HN 0.457 nan 8.310 nan 0.000 0.508 56 N N -0.160 118.523 118.700 -0.028 0.000 2.446 56 N HA 0.150 4.892 4.740 0.003 0.000 0.179 56 N C 1.267 176.712 175.510 -0.108 0.000 1.054 56 N CA 0.563 53.585 53.050 -0.047 0.000 0.905 56 N CB 0.062 38.536 38.487 -0.022 0.000 0.973 56 N HN 0.385 nan 8.380 nan 0.000 0.448 57 L N 0.570 121.728 121.223 -0.108 0.000 2.416 57 L HA 0.148 4.490 4.340 0.003 0.000 0.216 57 L C 0.510 177.293 176.870 -0.145 0.000 1.098 57 L CA 0.308 55.085 54.840 -0.105 0.000 0.840 57 L CB -0.043 41.974 42.059 -0.070 0.000 0.981 57 L HN 0.092 nan 8.230 nan 0.000 0.462 58 E N 1.311 121.391 120.200 -0.200 0.000 2.404 58 E HA 0.202 4.554 4.350 0.003 0.000 0.261 58 E C 0.392 176.781 176.600 -0.352 0.000 1.074 58 E CA 0.002 56.269 56.400 -0.221 0.000 0.917 58 E CB 0.503 30.095 29.700 -0.179 0.000 0.965 58 E HN 0.250 nan 8.360 nan 0.000 0.433 59 E N 2.090 122.178 120.200 -0.188 0.000 2.360 59 E HA 0.095 4.446 4.350 0.003 0.000 0.269 59 E C -0.975 175.606 176.600 -0.030 0.000 1.022 59 E CA 0.263 56.594 56.400 -0.115 0.000 0.887 59 E CB 0.309 29.999 29.700 -0.016 0.000 0.990 59 E HN 0.526 nan 8.360 nan 0.000 0.426 60 H N 0.582 119.670 119.070 0.030 0.000 2.689 60 H HA 0.309 4.866 4.556 0.002 0.000 0.346 60 H C -0.144 175.212 175.328 0.047 0.000 1.037 60 H CA -0.739 55.350 56.048 0.068 0.000 1.234 60 H CB 1.798 31.583 29.762 0.038 0.000 1.572 60 H HN 0.789 nan 8.280 nan 0.000 0.524 61 H N 0.759 119.909 119.070 0.134 0.000 2.462 61 H HA -0.008 4.549 4.556 0.003 0.000 0.292 61 H C 0.504 175.862 175.328 0.051 0.000 1.049 61 H CA 0.472 56.563 56.048 0.071 0.000 1.334 61 H CB 0.203 29.996 29.762 0.051 0.000 1.404 61 H HN 0.478 nan 8.280 nan 0.000 0.544 62 c N 3.661 122.345 118.600 0.139 0.000 2.519 62 c HA 0.000 4.572 4.570 0.003 0.000 0.402 62 c C 0.368 174.496 174.090 0.063 0.000 1.475 62 c CA -1.032 55.347 56.329 0.083 0.000 1.504 62 c CB -1.333 41.201 42.510 0.040 0.000 2.454 62 c HN 0.477 nan 8.230 nan 0.000 0.615 63 D N 1.413 121.853 120.400 0.066 0.000 2.313 63 D HA 0.439 5.081 4.640 0.003 0.000 0.247 63 D C 0.326 176.670 176.300 0.073 0.000 1.094 63 D CA -0.149 53.888 54.000 0.061 0.000 0.925 63 D CB 0.401 41.240 40.800 0.064 0.000 1.188 63 D HN 0.759 nan 8.370 nan 0.000 0.430 64 E N 0.280 120.532 120.200 0.087 0.000 2.975 64 E HA -0.095 4.256 4.350 0.003 0.000 0.269 64 E C 0.193 176.934 176.600 0.234 0.000 0.905 64 E CA 1.035 57.508 56.400 0.123 0.000 0.967 64 E CB -0.967 28.850 29.700 0.195 0.000 0.925 64 E HN 0.755 nan 8.360 nan 0.000 0.507 65 H N -0.874 118.143 119.070 -0.089 0.000 3.151 65 H HA -0.094 4.463 4.556 0.003 0.000 0.230 65 H C -0.106 175.012 175.328 -0.350 0.000 1.186 65 H CA 1.262 57.180 56.048 -0.217 0.000 1.124 65 H CB -1.390 28.279 29.762 -0.156 0.000 1.208 65 H HN 0.743 nan 8.280 nan 0.000 0.318 66 E N -0.279 119.873 120.200 -0.080 0.000 2.356 66 E HA 0.718 5.069 4.350 0.003 0.000 0.275 66 E C -0.846 175.753 176.600 -0.002 0.000 0.904 66 E CA -0.688 55.697 56.400 -0.024 0.000 0.757 66 E CB 2.275 32.001 29.700 0.043 0.000 1.232 66 E HN 0.127 nan 8.360 nan 0.000 0.442 67 S N 1.029 116.777 115.700 0.081 0.000 2.569 67 S HA 0.224 4.695 4.470 0.003 0.000 0.280 67 S C -1.228 173.475 174.600 0.172 0.000 1.111 67 S CA -0.985 57.224 58.200 0.015 0.000 0.887 67 S CB 1.493 64.554 63.200 -0.232 0.000 1.095 67 S HN 0.566 nan 8.310 nan 0.000 0.476 68 E N 0.312 120.542 120.200 0.049 0.000 2.343 68 E HA 0.389 4.741 4.350 0.003 0.000 0.269 68 E C -0.524 176.165 176.600 0.147 0.000 1.047 68 E CA -0.651 55.785 56.400 0.060 0.000 0.874 68 E CB 0.426 30.073 29.700 -0.088 0.000 1.033 68 E HN 0.475 nan 8.360 nan 0.000 0.409 69 c N 2.594 121.265 118.600 0.117 0.000 2.702 69 c HA 0.076 4.648 4.570 0.003 0.000 0.411 69 c C 1.381 175.517 174.090 0.077 0.000 1.286 69 c CA -0.450 55.944 56.329 0.108 0.000 1.979 69 c CB -0.370 42.148 42.510 0.014 0.000 2.728 69 c HN 0.812 nan 8.230 nan 0.000 0.652 70 R N 1.026 121.576 120.500 0.084 0.000 2.310 70 R HA 0.187 4.528 4.340 0.003 0.000 0.202 70 R C 1.320 177.636 176.300 0.027 0.000 0.933 70 R CA 0.295 56.426 56.100 0.051 0.000 1.054 70 R CB -0.795 29.541 30.300 0.059 0.000 0.985 70 R HN 0.916 nan 8.270 nan 0.000 0.489 71 G N -0.315 108.496 108.800 0.018 0.000 2.529 71 G HA2 -0.137 3.825 3.960 0.003 0.000 0.277 71 G HA3 -0.137 3.825 3.960 0.003 0.000 0.277 71 G C 0.344 175.247 174.900 0.006 0.000 1.383 71 G CA -0.087 45.017 45.100 0.006 0.000 1.050 71 G HN 0.195 nan 8.290 nan 0.000 0.526 72 D N -1.488 118.913 120.400 0.002 0.000 2.249 72 D HA -0.102 4.539 4.640 0.003 0.000 0.205 72 D C 1.292 177.592 176.300 -0.000 0.000 0.962 72 D CA 0.591 54.592 54.000 0.003 0.000 0.860 72 D CB 0.094 40.894 40.800 0.001 0.000 0.955 72 D HN 0.154 nan 8.370 nan 0.000 0.505 73 V N 0.761 120.672 119.914 -0.005 0.000 2.348 73 V HA 0.381 4.503 4.120 0.003 0.000 0.270 73 V C -2.235 173.852 176.094 -0.012 0.000 1.037 73 V CA -1.589 60.705 62.300 -0.011 0.000 0.872 73 V CB 0.999 32.813 31.823 -0.016 0.000 1.002 73 V HN -0.074 nan 8.190 nan 0.000 0.464 74 P HA 0.095 nan 4.420 nan 0.000 0.246 74 P C 0.172 177.458 177.300 -0.023 0.000 1.675 74 P CA 0.202 63.290 63.100 -0.020 0.000 0.908 74 P CB -0.008 31.684 31.700 -0.014 0.000 1.890 75 E N 0.528 120.718 120.200 -0.017 0.000 2.383 75 E HA 0.140 4.492 4.350 0.003 0.000 0.264 75 E C -0.825 175.777 176.600 0.003 0.000 1.050 75 E CA -0.509 55.882 56.400 -0.015 0.000 0.896 75 E CB 0.573 30.259 29.700 -0.024 0.000 0.982 75 E HN 0.233 nan 8.360 nan 0.000 0.424 76 c N 6.149 124.759 118.600 0.016 0.000 2.295 76 c HA 0.547 5.119 4.570 0.003 0.000 0.331 76 c C 0.190 174.307 174.090 0.045 0.000 1.280 76 c CA -0.689 55.668 56.329 0.047 0.000 1.746 76 c CB -1.139 41.407 42.510 0.060 0.000 2.328 76 c HN 0.635 nan 8.230 nan 0.000 0.521 77 I N 0.589 121.197 120.570 0.063 0.000 2.846 77 I HA 0.503 4.675 4.170 0.003 0.000 0.307 77 I C 0.047 176.255 176.117 0.153 0.000 1.053 77 I CA -0.480 60.835 61.300 0.024 0.000 1.050 77 I CB 1.119 39.012 38.000 -0.179 0.000 1.239 77 I HN 0.603 nan 8.210 nan 0.000 0.439 78 H N 3.430 122.540 119.070 0.068 0.000 2.897 78 H HA 0.042 4.600 4.556 0.003 0.000 0.347 78 H C 0.068 175.537 175.328 0.234 0.000 1.068 78 H CA 0.622 56.751 56.048 0.136 0.000 1.426 78 H CB 1.234 31.051 29.762 0.091 0.000 1.410 78 H HN 0.770 nan 8.280 nan 0.000 0.597 79 D N 4.042 124.401 120.400 -0.068 0.000 2.158 79 D HA -0.182 4.459 4.640 0.003 0.000 0.197 79 D C 2.002 178.494 176.300 0.320 0.000 0.995 79 D CA 0.839 54.913 54.000 0.124 0.000 0.846 79 D CB 0.129 40.831 40.800 -0.164 0.000 0.941 79 D HN 0.411 nan 8.370 nan 0.000 0.456 80 L N 0.026 121.587 121.223 0.564 0.000 2.642 80 L HA -0.030 4.311 4.340 0.003 0.000 0.236 80 L C 1.681 178.702 176.870 0.253 0.000 1.169 80 L CA 0.835 55.907 54.840 0.385 0.000 0.851 80 L CB -0.203 42.066 42.059 0.350 0.000 0.968 80 L HN 0.082 nan 8.230 nan 0.000 0.453 81 L N -2.956 118.414 121.223 0.245 0.000 2.817 81 L HA 0.190 4.532 4.340 0.003 0.000 0.248 81 L C 0.155 176.993 176.870 -0.053 0.000 1.133 81 L CA -0.404 54.471 54.840 0.057 0.000 0.935 81 L CB 0.052 42.095 42.059 -0.028 0.000 1.266 81 L HN -0.085 nan 8.230 nan 0.000 0.535 82 F N -0.144 119.784 119.950 -0.036 0.000 2.471 82 F HA 0.125 4.653 4.527 0.002 0.000 0.353 82 F C 1.456 177.127 175.800 -0.214 0.000 1.113 82 F CA -0.403 57.534 58.000 -0.105 0.000 1.262 82 F CB 0.294 39.247 39.000 -0.078 0.000 1.146 82 F HN 0.010 nan 8.300 nan 0.000 0.578 83 c N 2.534 121.043 118.600 -0.151 0.000 3.899 83 c HA -0.204 4.368 4.570 0.003 0.000 0.297 83 c C 0.694 174.654 174.090 -0.217 0.000 1.371 83 c CA 0.564 56.694 56.329 -0.332 0.000 2.088 83 c CB -2.701 39.274 42.510 -0.892 0.000 1.346 83 c HN 0.891 nan 8.230 nan 0.000 0.658 84 D N -1.305 119.024 120.400 -0.120 0.000 2.431 84 D HA 0.422 5.064 4.640 0.003 0.000 0.213 84 D C 1.419 177.700 176.300 -0.032 0.000 1.130 84 D CA 0.747 54.715 54.000 -0.053 0.000 0.834 84 D CB -0.026 40.778 40.800 0.006 0.000 0.985 84 D HN 1.099 nan 8.370 nan 0.000 0.504 85 G N -0.035 108.728 108.800 -0.062 0.000 2.195 85 G HA2 -0.267 3.695 3.960 0.003 0.000 0.246 85 G HA3 -0.267 3.695 3.960 0.003 0.000 0.246 85 G C -0.079 174.799 174.900 -0.037 0.000 0.984 85 G CA -0.095 44.980 45.100 -0.042 0.000 0.633 85 G HN 0.409 nan 8.290 nan 0.000 0.525 86 E N 0.819 120.992 120.200 -0.044 0.000 2.155 86 E HA 0.347 4.699 4.350 0.003 0.000 0.264 86 E C -0.189 176.371 176.600 -0.068 0.000 0.886 86 E CA -0.780 55.595 56.400 -0.043 0.000 0.752 86 E CB 1.058 30.742 29.700 -0.027 0.000 1.133 86 E HN 0.209 nan 8.360 nan 0.000 0.414 87 K N 3.037 123.398 120.400 -0.065 0.000 2.320 87 K HA -0.092 4.230 4.320 0.003 0.000 0.269 87 K C -0.030 176.517 176.600 -0.089 0.000 1.182 87 K CA 0.414 56.655 56.287 -0.078 0.000 1.190 87 K CB 0.205 32.670 32.500 -0.059 0.000 0.850 87 K HN 0.495 nan 8.250 nan 0.000 0.467 88 D N 0.920 121.242 120.400 -0.130 0.000 2.324 88 D HA -0.019 4.623 4.640 0.003 0.000 0.212 88 D C 0.383 176.596 176.300 -0.144 0.000 0.984 88 D CA 0.338 54.255 54.000 -0.138 0.000 0.885 88 D CB 0.345 41.035 40.800 -0.183 0.000 0.996 88 D HN 0.416 nan 8.370 nan 0.000 0.505 89 c N 1.094 119.593 118.600 -0.168 0.000 2.539 89 c HA 0.204 4.775 4.570 0.003 0.000 0.392 89 c C 2.188 176.228 174.090 -0.085 0.000 1.269 89 c CA -0.545 55.703 56.329 -0.135 0.000 2.250 89 c CB 1.294 43.719 42.510 -0.142 0.000 2.584 89 c HN 0.284 nan 8.230 nan 0.000 0.589 90 R N 1.312 121.774 120.500 -0.063 0.000 2.140 90 R HA -0.197 4.144 4.340 0.003 0.000 0.250 90 R C 1.335 177.611 176.300 -0.041 0.000 1.150 90 R CA 2.711 58.784 56.100 -0.045 0.000 0.966 90 R CB -0.055 30.224 30.300 -0.035 0.000 0.869 90 R HN 0.924 nan 8.270 nan 0.000 0.445 91 D N -3.012 117.364 120.400 -0.041 0.000 2.389 91 D HA 0.141 4.783 4.640 0.003 0.000 0.206 91 D C 1.023 177.299 176.300 -0.040 0.000 1.055 91 D CA 0.713 54.693 54.000 -0.034 0.000 0.856 91 D CB 0.441 41.226 40.800 -0.025 0.000 0.957 91 D HN 0.369 nan 8.370 nan 0.000 0.509 92 G N 0.597 109.363 108.800 -0.056 0.000 2.141 92 G HA2 -0.337 3.624 3.960 0.003 0.000 0.231 92 G HA3 -0.337 3.624 3.960 0.003 0.000 0.231 92 G C 1.156 176.020 174.900 -0.060 0.000 0.984 92 G CA 0.755 45.816 45.100 -0.065 0.000 0.660 92 G HN 0.589 nan 8.290 nan 0.000 0.525 93 S N 0.826 116.497 115.700 -0.047 0.000 2.442 93 S HA -0.118 4.353 4.470 0.003 0.000 0.236 93 S C 1.781 176.376 174.600 -0.008 0.000 1.007 93 S CA 1.747 59.937 58.200 -0.016 0.000 0.965 93 S CB -0.259 62.945 63.200 0.006 0.000 0.773 93 S HN 0.787 nan 8.310 nan 0.000 0.504 94 D N 0.613 120.958 120.400 -0.091 0.000 2.378 94 D HA 0.029 4.671 4.640 0.003 0.000 0.227 94 D C 1.227 177.470 176.300 -0.095 0.000 1.012 94 D CA 0.596 54.509 54.000 -0.145 0.000 0.905 94 D CB -0.201 40.256 40.800 -0.571 0.000 0.895 94 D HN 0.499 nan 8.370 nan 0.000 0.532 95 E N 0.296 120.444 120.200 -0.086 0.000 2.606 95 E HA 0.040 4.392 4.350 0.003 0.000 0.224 95 E C -0.411 176.146 176.600 -0.072 0.000 0.930 95 E CA -0.260 56.082 56.400 -0.096 0.000 1.125 95 E CB 0.302 29.944 29.700 -0.096 0.000 1.123 95 E HN 0.340 nan 8.360 nan 0.000 0.522 96 D N 0.388 120.761 120.400 -0.044 0.000 2.399 96 D HA -0.031 4.611 4.640 0.003 0.000 0.241 96 D C -1.383 174.899 176.300 -0.030 0.000 1.133 96 D CA -1.253 52.729 54.000 -0.030 0.000 0.890 96 D CB 1.171 41.963 40.800 -0.014 0.000 1.201 96 D HN -0.077 nan 8.370 nan 0.000 0.432 97 P HA -0.241 nan 4.420 nan 0.000 0.216 97 P C 1.126 178.428 177.300 0.003 0.000 1.153 97 P CA 1.374 64.464 63.100 -0.018 0.000 0.858 97 P CB 0.222 31.917 31.700 -0.010 0.000 0.789 98 E N -0.714 119.493 120.200 0.012 0.000 2.396 98 E HA -0.111 4.240 4.350 0.003 0.000 0.200 98 E C 1.472 178.099 176.600 0.044 0.000 1.023 98 E CA 1.378 57.795 56.400 0.027 0.000 0.857 98 E CB -0.510 29.204 29.700 0.024 0.000 0.775 98 E HN 0.221 nan 8.360 nan 0.000 0.525 99 T N -1.904 112.673 114.554 0.039 0.000 3.071 99 T HA 0.033 4.384 4.350 0.003 0.000 0.239 99 T C 1.233 175.980 174.700 0.078 0.000 0.997 99 T CA 0.582 62.722 62.100 0.066 0.000 1.134 99 T CB 0.106 69.018 68.868 0.073 0.000 0.928 99 T HN 0.223 nan 8.240 nan 0.000 0.453 100 c N 4.046 122.622 118.600 -0.040 0.000 2.524 100 c HA 0.328 4.900 4.570 0.003 0.000 0.301 100 c C 1.370 175.514 174.090 0.089 0.000 1.296 100 c CA -1.318 54.904 56.329 -0.179 0.000 1.683 100 c CB -2.348 39.933 42.510 -0.383 0.000 1.764 100 c HN 0.590 nan 8.230 nan 0.000 0.597 101 S N 0.639 116.420 115.700 0.136 0.000 2.546 101 S HA 0.197 4.668 4.470 0.003 0.000 0.290 101 S C 0.516 175.215 174.600 0.165 0.000 1.290 101 S CA -0.015 58.252 58.200 0.111 0.000 1.069 101 S CB 0.305 63.548 63.200 0.072 0.000 0.846 101 S HN 0.581 nan 8.310 nan 0.000 0.495 102 L N 2.578 123.859 121.223 0.096 0.000 2.567 102 L HA 0.076 4.417 4.340 0.003 0.000 0.225 102 L C 2.239 179.086 176.870 -0.039 0.000 1.119 102 L CA 0.102 54.970 54.840 0.047 0.000 0.871 102 L CB -0.878 41.193 42.059 0.020 0.000 1.036 102 L HN 0.779 nan 8.230 nan 0.000 0.459 103 N N 0.947 119.641 118.700 -0.011 0.000 2.139 103 N HA -0.297 4.445 4.740 0.003 0.000 0.199 103 N C 1.806 177.276 175.510 -0.066 0.000 1.003 103 N CA 1.692 54.740 53.050 -0.003 0.000 0.892 103 N CB -0.118 38.370 38.487 0.001 0.000 1.039 103 N HN 0.334 nan 8.380 nan 0.000 0.461 104 I N -0.045 120.382 120.570 -0.238 0.000 2.193 104 I HA -0.174 3.998 4.170 0.003 0.000 0.240 104 I C 2.053 178.000 176.117 -0.283 0.000 1.084 104 I CA 1.192 62.254 61.300 -0.397 0.000 1.365 104 I CB -0.513 36.882 38.000 -1.008 0.000 1.064 104 I HN 0.295 nan 8.210 nan 0.000 0.410 105 T N -2.532 111.813 114.554 -0.348 0.000 3.380 105 T HA -0.057 4.295 4.350 0.003 0.000 0.250 105 T C 0.490 175.174 174.700 -0.026 0.000 1.082 105 T CA -0.180 61.803 62.100 -0.194 0.000 0.968 105 T CB -1.219 67.525 68.868 -0.206 0.000 1.027 105 T HN 0.326 nan 8.240 nan 0.000 0.575 106 H N 0.869 119.880 119.070 -0.098 0.000 2.764 106 H HA 0.400 4.957 4.556 0.002 0.000 0.341 106 H C 0.018 175.317 175.328 -0.048 0.000 1.072 106 H CA -0.999 55.015 56.048 -0.055 0.000 1.444 106 H CB 0.712 30.443 29.762 -0.052 0.000 1.458 106 H HN 0.063 nan 8.280 nan 0.000 0.572 107 V N 4.803 124.968 119.914 0.418 0.000 2.814 107 V HA -0.037 4.085 4.120 0.003 0.000 0.307 107 V C 1.613 177.747 176.094 0.066 0.000 1.089 107 V CA 1.468 63.890 62.300 0.204 0.000 1.212 107 V CB 0.425 32.361 31.823 0.189 0.000 0.912 107 V HN 1.218 nan 8.190 nan 0.000 0.497 108 G N 3.113 111.910 108.800 -0.005 0.000 2.234 108 G HA2 -0.294 3.667 3.960 0.003 0.000 0.260 108 G HA3 -0.294 3.667 3.960 0.003 0.000 0.260 108 G C 0.566 175.386 174.900 -0.133 0.000 0.987 108 G CA 0.351 45.407 45.100 -0.074 0.000 0.625 108 G HN 1.101 nan 8.290 nan 0.000 0.532 109 S N 0.060 115.672 115.700 -0.147 0.000 2.552 109 S HA 0.485 4.957 4.470 0.003 0.000 0.289 109 S C 0.348 174.715 174.600 -0.388 0.000 1.304 109 S CA 1.164 59.196 58.200 -0.281 0.000 1.063 109 S CB 0.900 63.957 63.200 -0.240 0.000 0.848 109 S HN 1.238 nan 8.310 nan 0.000 0.499 110 S N 3.302 118.668 115.700 -0.557 0.000 2.575 110 S HA 0.654 5.126 4.470 0.003 0.000 0.278 110 S C -2.024 172.277 174.600 -0.499 0.000 1.139 110 S CA -0.585 57.361 58.200 -0.423 0.000 0.954 110 S CB 0.452 63.550 63.200 -0.171 0.000 1.054 110 S HN 0.647 nan 8.310 nan 0.000 0.483 111 Y N 1.663 122.053 120.300 0.150 0.000 2.376 111 Y HA 0.685 5.236 4.550 0.002 0.000 0.340 111 Y C 0.635 176.653 175.900 0.196 0.000 0.965 111 Y CA -0.703 57.509 58.100 0.188 0.000 1.078 111 Y CB 2.175 40.765 38.460 0.217 0.000 1.193 111 Y HN 0.574 nan 8.280 nan 0.000 0.452 112 T N 0.818 115.582 114.554 0.350 0.000 2.896 112 T HA 0.903 5.254 4.350 0.003 0.000 0.297 112 T C -0.428 174.439 174.700 0.277 0.000 1.108 112 T CA -0.161 62.082 62.100 0.238 0.000 1.004 112 T CB 1.714 70.661 68.868 0.132 0.000 1.159 112 T HN 1.031 nan 8.240 nan 0.000 0.499 113 G N 1.122 110.030 108.800 0.180 0.000 2.619 113 G HA2 0.544 4.506 3.960 0.003 0.000 0.305 113 G HA3 0.544 4.506 3.960 0.003 0.000 0.305 113 G C -2.078 172.840 174.900 0.031 0.000 1.330 113 G CA -0.750 44.484 45.100 0.224 0.000 0.789 113 G HN 0.835 nan 8.290 nan 0.000 0.487 114 L N 1.557 122.787 121.223 0.013 0.000 2.264 114 L HA 0.769 5.111 4.340 0.003 0.000 0.287 114 L C 0.723 177.562 176.870 -0.051 0.000 1.039 114 L CA -0.690 54.061 54.840 -0.148 0.000 0.829 114 L CB 0.482 42.438 42.059 -0.172 0.000 1.211 114 L HN 0.852 nan 8.230 nan 0.000 0.427 115 A N 3.230 125.958 122.820 -0.152 0.000 2.409 115 A HA 0.511 4.832 4.320 0.003 0.000 0.267 115 A C 0.290 177.804 177.584 -0.118 0.000 1.127 115 A CA 0.163 52.092 52.037 -0.180 0.000 0.795 115 A CB -0.070 18.668 19.000 -0.438 0.000 1.061 115 A HN 0.748 nan 8.150 nan 0.000 0.502 116 T N 2.848 117.339 114.554 -0.106 0.000 2.842 116 T HA 0.479 4.831 4.350 0.003 0.000 0.308 116 T C -0.853 173.815 174.700 -0.053 0.000 1.041 116 T CA -0.471 61.630 62.100 0.001 0.000 0.964 116 T CB -0.273 68.604 68.868 0.016 0.000 0.972 116 T HN 0.476 nan 8.240 nan 0.000 0.460 117 W N 2.815 124.060 121.300 -0.092 0.000 2.238 117 W HA 0.460 5.122 4.660 0.003 0.000 0.321 117 W C 1.504 177.967 176.519 -0.093 0.000 1.293 117 W CA -0.477 56.793 57.345 -0.125 0.000 1.204 117 W CB 1.021 30.380 29.460 -0.169 0.000 1.167 117 W HN 0.692 nan 8.180 nan 0.000 0.553 118 T N -0.859 113.751 114.554 0.094 0.000 3.091 118 T HA 0.125 4.477 4.350 0.003 0.000 0.277 118 T C 0.812 175.548 174.700 0.061 0.000 0.996 118 T CA 0.631 62.758 62.100 0.046 0.000 0.897 118 T CB -0.023 68.832 68.868 -0.021 0.000 1.109 118 T HN 0.392 nan 8.240 nan 0.000 0.534 119 S N -1.427 114.329 115.700 0.095 0.000 2.506 119 S HA 0.216 4.687 4.470 0.003 0.000 0.255 119 S C 0.652 175.351 174.600 0.164 0.000 0.976 119 S CA 0.269 58.545 58.200 0.127 0.000 1.493 119 S CB -0.174 63.099 63.200 0.121 0.000 1.241 119 S HN 0.565 nan 8.310 nan 0.000 0.655 120 c N 1.248 119.951 118.600 0.172 0.000 3.772 120 c HA 0.619 5.190 4.570 0.003 0.000 0.293 120 c C -0.064 174.049 174.090 0.038 0.000 1.659 120 c CA -0.492 55.936 56.329 0.165 0.000 1.810 120 c CB -0.482 42.189 42.510 0.267 0.000 3.059 120 c HN 0.558 nan 8.230 nan 0.000 0.617 121 E N 0.444 120.582 120.200 -0.103 0.000 2.451 121 E HA 0.198 4.550 4.350 0.003 0.000 0.295 121 E C -0.473 175.948 176.600 -0.298 0.000 0.966 121 E CA -0.260 55.957 56.400 -0.304 0.000 0.808 121 E CB 1.034 30.306 29.700 -0.714 0.000 1.242 121 E HN -0.053 nan 8.360 nan 0.000 0.412 122 D N 2.140 122.423 120.400 -0.196 0.000 2.303 122 D HA -0.218 4.423 4.640 0.003 0.000 0.190 122 D C 0.497 176.683 176.300 -0.190 0.000 1.011 122 D CA 1.439 55.352 54.000 -0.145 0.000 0.860 122 D CB -0.290 40.440 40.800 -0.118 0.000 0.961 122 D HN 0.459 nan 8.370 nan 0.000 0.453 123 L N 1.268 122.316 121.223 -0.292 0.000 4.111 123 L HA -0.243 4.099 4.340 0.003 0.000 0.508 123 L C 0.154 176.930 176.870 -0.156 0.000 1.131 123 L CA 0.144 54.799 54.840 -0.307 0.000 0.614 123 L CB -0.572 41.093 42.059 -0.656 0.000 0.820 123 L HN 0.203 nan 8.230 nan 0.000 0.967 124 N N 5.071 123.734 118.700 -0.062 0.000 2.487 124 N HA 0.480 5.222 4.740 0.003 0.000 0.292 124 N C -2.590 172.962 175.510 0.070 0.000 1.108 124 N CA -2.000 51.055 53.050 0.009 0.000 0.956 124 N CB 0.021 38.500 38.487 -0.013 0.000 1.176 124 N HN 0.323 nan 8.380 nan 0.000 0.484 125 P HA -0.145 nan 4.420 nan 0.000 0.258 125 P C -1.033 176.300 177.300 0.056 0.000 1.128 125 P CA 0.801 63.952 63.100 0.085 0.000 0.760 125 P CB 0.158 31.872 31.700 0.024 0.000 0.715 126 D N 1.020 121.468 120.400 0.080 0.000 2.610 126 D HA 0.288 4.929 4.640 0.003 0.000 0.271 126 D C -0.797 175.484 176.300 -0.031 0.000 1.174 126 D CA -0.824 53.219 54.000 0.071 0.000 0.949 126 D CB 0.318 41.237 40.800 0.199 0.000 1.430 126 D HN 0.321 nan 8.370 nan 0.000 0.467 127 H N -0.767 118.335 119.070 0.054 0.000 2.690 127 H HA 0.622 5.179 4.556 0.002 0.000 0.314 127 H C -0.247 175.036 175.328 -0.075 0.000 1.069 127 H CA -0.028 56.005 56.048 -0.026 0.000 1.436 127 H CB 1.203 30.955 29.762 -0.017 0.000 1.462 127 H HN 0.540 nan 8.280 nan 0.000 0.511 128 A N 4.305 127.000 122.820 -0.209 0.000 2.324 128 A HA 0.636 4.958 4.320 0.003 0.000 0.330 128 A C -0.591 176.772 177.584 -0.368 0.000 1.165 128 A CA -0.658 51.111 52.037 -0.446 0.000 0.813 128 A CB 0.484 18.694 19.000 -1.317 0.000 1.197 128 A HN 0.741 nan 8.150 nan 0.000 0.484 129 I N 2.608 123.083 120.570 -0.158 0.000 2.531 129 I HA 0.258 4.429 4.170 0.003 0.000 0.283 129 I C -0.729 175.421 176.117 0.055 0.000 1.083 129 I CA -0.595 60.687 61.300 -0.030 0.000 1.071 129 I CB 1.864 39.854 38.000 -0.017 0.000 1.210 129 I HN 0.370 nan 8.210 nan 0.000 0.450 130 V N 5.938 125.948 119.914 0.160 0.000 2.350 130 V HA 0.595 4.716 4.120 0.003 0.000 0.276 130 V C -0.132 176.071 176.094 0.182 0.000 1.028 130 V CA 0.243 62.666 62.300 0.205 0.000 0.860 130 V CB 1.650 33.658 31.823 0.308 0.000 0.990 130 V HN 0.798 nan 8.190 nan 0.000 0.453 131 T N 7.525 122.135 114.554 0.093 0.000 2.861 131 T HA 0.535 4.887 4.350 0.003 0.000 0.287 131 T C -0.563 174.157 174.700 0.033 0.000 1.003 131 T CA -0.793 61.319 62.100 0.019 0.000 0.977 131 T CB 1.051 69.904 68.868 -0.026 0.000 0.996 131 T HN 0.480 nan 8.240 nan 0.000 0.448 132 I N 5.740 126.318 120.570 0.013 0.000 2.452 132 I HA 0.170 4.342 4.170 0.003 0.000 0.287 132 I C 1.930 178.064 176.117 0.027 0.000 1.079 132 I CA 0.140 61.462 61.300 0.037 0.000 1.387 132 I CB 0.729 38.750 38.000 0.036 0.000 1.404 132 I HN 0.953 nan 8.210 nan 0.000 0.522 133 T N 2.191 116.770 114.554 0.042 0.000 3.037 133 T HA 0.519 4.871 4.350 0.003 0.000 0.252 133 T C 0.556 175.283 174.700 0.045 0.000 1.073 133 T CA 0.223 62.344 62.100 0.035 0.000 1.091 133 T CB 0.519 69.406 68.868 0.033 0.000 0.935 133 T HN 0.744 nan 8.240 nan 0.000 0.488 134 A N -0.023 122.835 122.820 0.064 0.000 2.586 134 A HA 0.775 5.097 4.320 0.003 0.000 0.296 134 A C -1.593 176.057 177.584 0.111 0.000 1.040 134 A CA -0.563 51.519 52.037 0.074 0.000 0.701 134 A CB 0.585 19.617 19.000 0.054 0.000 1.277 134 A HN 1.261 nan 8.150 nan 0.000 0.413 135 A N 2.116 125.016 122.820 0.134 0.000 2.500 135 A HA 0.727 5.049 4.320 0.003 0.000 0.291 135 A C -1.041 176.694 177.584 0.251 0.000 1.048 135 A CA -0.261 51.895 52.037 0.198 0.000 0.791 135 A CB 0.763 19.837 19.000 0.124 0.000 1.309 135 A HN 2.279 nan 8.150 nan 0.000 0.397 136 H N 0.952 120.101 119.070 0.132 0.000 2.731 136 H HA 0.786 5.344 4.556 0.003 0.000 0.368 136 H C -0.894 174.544 175.328 0.184 0.000 1.168 136 H CA -1.267 54.857 56.048 0.127 0.000 1.181 136 H CB 1.491 31.322 29.762 0.115 0.000 1.743 136 H HN 0.696 nan 8.280 nan 0.000 0.547 137 R N 2.308 122.804 120.500 -0.007 0.000 2.371 137 R HA 0.222 4.564 4.340 0.003 0.000 0.312 137 R C -0.920 175.333 176.300 -0.079 0.000 0.980 137 R CA -0.929 55.139 56.100 -0.052 0.000 0.867 137 R CB 0.667 30.968 30.300 0.001 0.000 1.163 137 R HN 0.487 nan 8.270 nan 0.000 0.492 138 K N 1.743 122.063 120.400 -0.134 0.000 2.466 138 K HA -0.082 4.239 4.320 0.003 0.000 0.278 138 K C 1.275 177.719 176.600 -0.260 0.000 1.048 138 K CA 0.608 56.748 56.287 -0.245 0.000 1.088 138 K CB 0.808 33.032 32.500 -0.459 0.000 0.884 138 K HN 0.723 nan 8.250 nan 0.000 0.478 139 S N 4.061 119.697 115.700 -0.107 0.000 2.389 139 S HA -0.270 4.201 4.470 0.003 0.000 0.231 139 S C 1.615 176.247 174.600 0.053 0.000 1.052 139 S CA 1.928 60.140 58.200 0.020 0.000 1.053 139 S CB -0.709 62.574 63.200 0.139 0.000 0.886 139 S HN 0.674 nan 8.310 nan 0.000 0.456 140 F N -1.297 118.738 119.950 0.143 0.000 2.789 140 F HA 0.564 5.093 4.527 0.003 0.000 0.300 140 F C 0.537 176.503 175.800 0.276 0.000 1.132 140 F CA -1.037 57.056 58.000 0.154 0.000 1.404 140 F CB -0.203 38.861 39.000 0.107 0.000 1.114 140 F HN 0.202 nan 8.300 nan 0.000 0.584 141 F N 3.080 122.815 119.950 -0.358 0.000 2.769 141 F HA 0.533 5.062 4.527 0.003 0.000 0.358 141 F C -2.459 173.307 175.800 -0.056 0.000 1.285 141 F CA -3.813 54.121 58.000 -0.110 0.000 1.199 141 F CB 0.794 39.742 39.000 -0.088 0.000 1.558 141 F HN -0.232 nan 8.300 nan 0.000 0.583 142 P HA -0.110 nan 4.420 nan 0.000 0.221 142 P C 1.489 178.654 177.300 -0.225 0.000 1.150 142 P CA 1.079 64.099 63.100 -0.135 0.000 0.800 142 P CB 0.283 31.941 31.700 -0.069 0.000 0.787 143 N N -0.544 117.904 118.700 -0.420 0.000 2.133 143 N HA -0.166 4.576 4.740 0.003 0.000 0.193 143 N C 0.189 175.446 175.510 -0.423 0.000 1.012 143 N CA 1.178 54.001 53.050 -0.378 0.000 0.871 143 N CB -0.033 38.150 38.487 -0.507 0.000 1.011 143 N HN -0.117 nan 8.380 nan 0.000 0.435 144 R N -0.301 119.719 120.500 -0.800 0.000 2.599 144 R HA 0.372 4.713 4.340 0.003 0.000 0.295 144 R C -1.188 174.616 176.300 -0.827 0.000 0.963 144 R CA -0.802 54.727 56.100 -0.953 0.000 0.883 144 R CB 1.626 30.988 30.300 -1.565 0.000 1.171 144 R HN -0.186 nan 8.270 nan 0.000 0.450 145 V N 3.777 123.303 119.914 -0.646 0.000 2.217 145 V HA 0.212 4.334 4.120 0.003 0.000 0.264 145 V C -0.397 175.523 176.094 -0.290 0.000 1.107 145 V CA -1.010 61.084 62.300 -0.343 0.000 0.913 145 V CB -0.406 31.318 31.823 -0.166 0.000 1.153 145 V HN 0.544 nan 8.190 nan 0.000 0.469 146 W N 5.916 127.215 121.300 -0.001 0.000 2.257 146 W HA 0.444 5.105 4.660 0.003 0.000 0.337 146 W C -0.082 176.535 176.519 0.163 0.000 1.321 146 W CA -0.210 57.205 57.345 0.116 0.000 1.267 146 W CB -0.072 29.437 29.460 0.081 0.000 1.187 146 W HN 0.422 nan 8.180 nan 0.000 0.565 147 L N 0.178 121.602 121.223 0.334 0.000 2.654 147 L HA 0.734 5.075 4.340 0.003 0.000 0.257 147 L C -0.861 176.121 176.870 0.186 0.000 1.093 147 L CA -2.366 52.616 54.840 0.236 0.000 0.903 147 L CB 1.175 43.319 42.059 0.142 0.000 1.520 147 L HN 0.370 nan 8.230 nan 0.000 0.402 148 R N -0.252 120.330 120.500 0.136 0.000 2.673 148 R HA 0.974 5.316 4.340 0.003 0.000 0.281 148 R C -1.167 175.182 176.300 0.081 0.000 0.991 148 R CA -0.496 55.665 56.100 0.102 0.000 0.896 148 R CB 2.369 32.723 30.300 0.089 0.000 1.201 148 R HN 1.106 nan 8.270 nan 0.000 0.457 149 A N 0.504 123.368 122.820 0.074 0.000 2.535 149 A HA 0.771 5.093 4.320 0.003 0.000 0.296 149 A C -1.209 176.414 177.584 0.064 0.000 1.248 149 A CA -0.670 51.409 52.037 0.070 0.000 0.686 149 A CB 1.887 20.941 19.000 0.089 0.000 1.315 149 A HN 0.632 nan 8.150 nan 0.000 0.460 150 T N -1.435 113.158 114.554 0.064 0.000 2.916 150 T HA 0.618 4.969 4.350 0.003 0.000 0.298 150 T C -1.062 173.684 174.700 0.078 0.000 1.031 150 T CA -0.332 61.802 62.100 0.058 0.000 0.993 150 T CB 1.113 69.999 68.868 0.030 0.000 1.045 150 T HN 1.296 nan 8.240 nan 0.000 0.454 151 L N 2.368 123.648 121.223 0.095 0.000 2.305 151 L HA 0.760 5.101 4.340 0.003 0.000 0.284 151 L C -0.813 176.113 176.870 0.093 0.000 1.013 151 L CA -0.157 54.763 54.840 0.133 0.000 0.819 151 L CB 1.518 43.703 42.059 0.211 0.000 1.227 151 L HN 0.871 nan 8.230 nan 0.000 0.417 152 S N 4.063 119.797 115.700 0.058 0.000 2.532 152 S HA 0.700 5.171 4.470 0.003 0.000 0.299 152 S C -1.518 173.106 174.600 0.040 0.000 1.105 152 S CA -0.409 57.770 58.200 -0.035 0.000 1.018 152 S CB 1.385 64.558 63.200 -0.045 0.000 1.021 152 S HN 0.559 nan 8.310 nan 0.000 0.483 153 Y N -0.640 119.702 120.300 0.070 0.000 2.470 153 Y HA 0.636 5.188 4.550 0.002 0.000 0.341 153 Y C -0.442 175.518 175.900 0.101 0.000 1.021 153 Y CA -1.278 56.875 58.100 0.089 0.000 1.025 153 Y CB 0.544 39.118 38.460 0.190 0.000 1.266 153 Y HN 0.585 nan 8.280 nan 0.000 0.448 154 E N 2.761 123.101 120.200 0.234 0.000 2.442 154 E HA 0.045 4.396 4.350 0.003 0.000 0.262 154 E C -0.249 176.461 176.600 0.182 0.000 1.004 154 E CA -0.093 56.407 56.400 0.167 0.000 0.928 154 E CB 0.595 30.409 29.700 0.191 0.000 0.937 154 E HN 0.799 nan 8.360 nan 0.000 0.446 155 L N 2.405 123.684 121.223 0.093 0.000 2.416 155 L HA 0.148 4.490 4.340 0.003 0.000 0.188 155 L C 0.567 177.443 176.870 0.011 0.000 1.145 155 L CA 0.973 55.846 54.840 0.055 0.000 0.826 155 L CB -0.417 41.652 42.059 0.016 0.000 1.064 155 L HN 0.607 nan 8.230 nan 0.000 0.490 156 D N 0.745 121.142 120.400 -0.004 0.000 2.454 156 D HA 0.075 4.716 4.640 0.003 0.000 0.225 156 D C 0.837 177.098 176.300 -0.065 0.000 1.081 156 D CA -0.075 53.893 54.000 -0.053 0.000 0.864 156 D CB 1.392 42.160 40.800 -0.055 0.000 1.040 156 D HN 0.147 nan 8.370 nan 0.000 0.517 157 E N 1.532 121.692 120.200 -0.067 0.000 2.339 157 E HA -0.206 4.146 4.350 0.003 0.000 0.201 157 E C 0.818 177.357 176.600 -0.102 0.000 1.015 157 E CA 1.079 57.470 56.400 -0.016 0.000 0.841 157 E CB 0.224 29.923 29.700 -0.001 0.000 0.754 157 E HN 0.705 nan 8.360 nan 0.000 0.508 158 H N 0.186 119.096 119.070 -0.266 0.000 2.337 158 H HA -0.013 4.545 4.556 0.003 0.000 0.311 158 H C 1.398 176.435 175.328 -0.486 0.000 1.054 158 H CA 0.868 56.719 56.048 -0.329 0.000 1.385 158 H CB 0.396 30.064 29.762 -0.156 0.000 1.437 158 H HN 0.154 nan 8.280 nan 0.000 0.553 159 D N 0.031 120.329 120.400 -0.170 0.000 2.339 159 D HA -0.070 4.571 4.640 0.003 0.000 0.217 159 D C -0.245 176.010 176.300 -0.074 0.000 1.050 159 D CA 0.219 54.144 54.000 -0.124 0.000 0.856 159 D CB -0.035 40.747 40.800 -0.029 0.000 0.922 159 D HN 0.430 nan 8.370 nan 0.000 0.518 160 H N 0.389 119.485 119.070 0.044 0.000 2.820 160 H HA -0.128 4.429 4.556 0.003 0.000 0.295 160 H C -0.152 175.179 175.328 0.005 0.000 1.187 160 H CA 1.058 57.120 56.048 0.024 0.000 1.144 160 H CB -2.650 27.120 29.762 0.012 0.000 1.354 160 H HN 0.243 nan 8.280 nan 0.000 0.395 161 T N -0.806 113.789 114.554 0.068 0.000 2.900 161 T HA 0.443 4.794 4.350 0.003 0.000 0.307 161 T C 0.914 175.629 174.700 0.025 0.000 1.065 161 T CA -0.015 62.105 62.100 0.033 0.000 1.105 161 T CB 2.579 71.451 68.868 0.005 0.000 0.979 161 T HN 0.248 nan 8.240 nan 0.000 0.544 162 V N 1.117 121.022 119.914 -0.015 0.000 2.817 162 V HA 0.609 4.731 4.120 0.003 0.000 0.303 162 V C -0.364 175.644 176.094 -0.143 0.000 1.151 162 V CA -0.769 61.493 62.300 -0.062 0.000 0.929 162 V CB 2.233 34.035 31.823 -0.035 0.000 1.030 162 V HN 1.137 nan 8.190 nan 0.000 0.427 163 S N 4.687 120.206 115.700 -0.302 0.000 2.545 163 S HA 0.681 5.152 4.470 0.003 0.000 0.275 163 S C -0.156 174.241 174.600 -0.338 0.000 1.299 163 S CA 0.177 58.152 58.200 -0.374 0.000 1.048 163 S CB 0.843 63.649 63.200 -0.658 0.000 0.938 163 S HN 1.045 nan 8.310 nan 0.000 0.496 164 T N 4.449 118.899 114.554 -0.173 0.000 3.008 164 T HA 0.374 4.726 4.350 0.003 0.000 0.328 164 T C -0.764 173.913 174.700 -0.038 0.000 1.020 164 T CA -0.661 61.381 62.100 -0.096 0.000 1.043 164 T CB 1.014 69.843 68.868 -0.064 0.000 1.010 164 T HN 0.677 nan 8.240 nan 0.000 0.466 165 T N 3.226 117.782 114.554 0.003 0.000 2.837 165 T HA 0.426 4.778 4.350 0.003 0.000 0.285 165 T C 0.103 174.831 174.700 0.048 0.000 0.984 165 T CA -0.893 61.231 62.100 0.040 0.000 1.049 165 T CB 1.428 70.353 68.868 0.095 0.000 0.947 165 T HN 0.430 nan 8.240 nan 0.000 0.472 166 Q N 1.717 121.540 119.800 0.039 0.000 2.259 166 Q HA 0.593 4.935 4.340 0.003 0.000 0.246 166 Q C -0.658 175.375 176.000 0.054 0.000 0.920 166 Q CA -0.449 55.379 55.803 0.042 0.000 0.895 166 Q CB 1.077 29.834 28.738 0.031 0.000 1.220 166 Q HN 0.531 nan 8.270 nan 0.000 0.439 167 L N 0.918 122.177 121.223 0.060 0.000 2.283 167 L HA 0.695 5.036 4.340 0.003 0.000 0.259 167 L C -0.372 176.536 176.870 0.064 0.000 1.027 167 L CA -1.001 53.877 54.840 0.063 0.000 0.828 167 L CB 2.097 44.200 42.059 0.072 0.000 1.380 167 L HN 0.495 nan 8.230 nan 0.000 0.425 168 R N -0.175 120.361 120.500 0.060 0.000 2.837 168 R HA 0.862 5.203 4.340 0.003 0.000 0.271 168 R C -0.870 175.459 176.300 0.047 0.000 0.993 168 R CA 0.074 56.221 56.100 0.079 0.000 0.931 168 R CB 2.541 32.895 30.300 0.090 0.000 1.206 168 R HN 0.846 nan 8.270 nan 0.000 0.474 169 G N 1.222 110.070 108.800 0.080 0.000 2.350 169 G HA2 0.257 4.218 3.960 0.003 0.000 0.276 169 G HA3 0.257 4.218 3.960 0.003 0.000 0.276 169 G C -1.782 173.131 174.900 0.023 0.000 1.313 169 G CA -0.255 44.802 45.100 -0.073 0.000 0.903 169 G HN 0.551 nan 8.290 nan 0.000 0.490 170 F N -2.175 117.784 119.950 0.015 0.000 2.824 170 F HA 0.904 5.433 4.527 0.003 0.000 0.330 170 F C -1.255 174.472 175.800 -0.122 0.000 1.175 170 F CA -2.575 55.330 58.000 -0.159 0.000 0.974 170 F CB 1.276 39.975 39.000 -0.502 0.000 1.430 170 F HN 0.861 nan 8.300 nan 0.000 0.507 171 Y N 1.509 121.845 120.300 0.060 0.000 2.338 171 Y HA 0.419 4.971 4.550 0.002 0.000 0.333 171 Y C -1.217 174.466 175.900 -0.361 0.000 0.968 171 Y CA -1.563 56.457 58.100 -0.134 0.000 1.123 171 Y CB 1.476 39.741 38.460 -0.326 0.000 1.165 171 Y HN 0.876 nan 8.280 nan 0.000 0.452 172 N N 5.706 123.945 118.700 -0.768 0.000 2.420 172 N HA 0.155 4.896 4.740 0.003 0.000 0.249 172 N C 0.255 175.060 175.510 -1.176 0.000 1.033 172 N CA -0.294 52.250 53.050 -0.844 0.000 0.944 172 N CB 0.500 38.733 38.487 -0.424 0.000 1.113 172 N HN 0.755 nan 8.380 nan 0.000 0.502 173 F N 2.395 121.806 119.950 -0.898 0.000 2.134 173 F HA -0.043 4.485 4.527 0.003 0.000 0.299 173 F C 2.428 177.790 175.800 -0.729 0.000 1.097 173 F CA 1.222 58.797 58.000 -0.708 0.000 1.264 173 F CB -0.301 38.488 39.000 -0.352 0.000 1.001 173 F HN 0.640 nan 8.300 nan 0.000 0.479 174 G N 0.364 108.759 108.800 -0.675 0.000 2.639 174 G HA2 -0.237 3.725 3.960 0.003 0.000 0.216 174 G HA3 -0.237 3.725 3.960 0.003 0.000 0.216 174 G C 1.658 176.173 174.900 -0.643 0.000 1.267 174 G CA 0.655 45.065 45.100 -1.150 0.000 0.801 174 G HN 0.080 nan 8.290 nan 0.000 0.592 175 K N 0.018 120.164 120.400 -0.422 0.000 2.442 175 K HA 0.011 4.333 4.320 0.003 0.000 0.198 175 K C 1.289 177.771 176.600 -0.197 0.000 1.042 175 K CA 0.305 56.435 56.287 -0.262 0.000 0.958 175 K CB -0.066 32.314 32.500 -0.200 0.000 0.766 175 K HN 0.371 nan 8.250 nan 0.000 0.474 176 R N 1.225 121.563 120.500 -0.269 0.000 3.525 176 R HA -0.181 4.160 4.340 0.003 0.000 0.276 176 R C -0.597 175.782 176.300 0.131 0.000 1.116 176 R CA 0.971 57.030 56.100 -0.069 0.000 0.745 176 R CB -1.491 28.832 30.300 0.039 0.000 1.185 176 R HN 0.442 nan 8.270 nan 0.000 0.454 177 E N 0.629 120.821 120.200 -0.014 0.000 2.199 177 E HA 0.343 4.695 4.350 0.003 0.000 0.269 177 E C -1.228 175.492 176.600 0.200 0.000 0.899 177 E CA -1.015 55.447 56.400 0.104 0.000 0.772 177 E CB 1.071 30.762 29.700 -0.015 0.000 1.155 177 E HN 0.094 nan 8.360 nan 0.000 0.408 178 L N 5.472 126.848 121.223 0.256 0.000 2.264 178 L HA 0.395 4.737 4.340 0.003 0.000 0.289 178 L C -1.311 175.589 176.870 0.050 0.000 1.044 178 L CA -0.384 54.587 54.840 0.217 0.000 0.807 178 L CB 1.055 43.258 42.059 0.240 0.000 1.192 178 L HN 0.677 nan 8.230 nan 0.000 0.425 179 L N 6.768 127.958 121.223 -0.056 0.000 2.345 179 L HA 0.532 4.874 4.340 0.003 0.000 0.274 179 L C -1.406 175.321 176.870 -0.240 0.000 0.999 179 L CA -0.337 54.390 54.840 -0.188 0.000 0.849 179 L CB 0.818 42.685 42.059 -0.321 0.000 1.220 179 L HN 0.590 nan 8.230 nan 0.000 0.422 180 L N 4.162 125.325 121.223 -0.101 0.000 2.342 180 L HA 0.916 5.257 4.340 0.003 0.000 0.271 180 L C -0.284 176.576 176.870 -0.016 0.000 1.008 180 L CA -0.567 54.241 54.840 -0.054 0.000 0.818 180 L CB 1.913 43.984 42.059 0.021 0.000 1.296 180 L HN 0.609 nan 8.230 nan 0.000 0.427 181 A N 2.608 125.428 122.820 -0.001 0.000 2.527 181 A HA 0.924 5.246 4.320 0.003 0.000 0.293 181 A C -2.809 174.803 177.584 0.046 0.000 1.117 181 A CA -1.599 50.456 52.037 0.029 0.000 0.723 181 A CB 1.890 20.899 19.000 0.016 0.000 1.313 181 A HN 0.428 nan 8.150 nan 0.000 0.411 182 P HA 0.108 nan 4.420 nan 0.000 0.271 182 P C 0.566 177.890 177.300 0.040 0.000 1.218 182 P CA -0.090 63.038 63.100 0.047 0.000 0.780 182 P CB 0.820 32.540 31.700 0.034 0.000 0.901 183 L N 0.802 122.048 121.223 0.038 0.000 2.450 183 L HA -0.125 4.217 4.340 0.003 0.000 0.224 183 L C 0.568 177.456 176.870 0.031 0.000 1.149 183 L CA 1.087 55.950 54.840 0.037 0.000 0.816 183 L CB -0.554 41.526 42.059 0.034 0.000 0.932 183 L HN 0.555 nan 8.230 nan 0.000 0.449 184 K N 0.228 120.643 120.400 0.025 0.000 5.381 184 K HA -0.061 4.261 4.320 0.003 0.000 0.853 184 K C -0.181 176.428 176.600 0.015 0.000 1.661 184 K CA 0.746 57.046 56.287 0.021 0.000 1.556 184 K CB -1.430 31.085 32.500 0.026 0.000 2.466 184 K HN 0.435 nan 8.250 nan 0.000 0.269 185 G N 3.464 112.270 108.800 0.010 0.000 2.953 185 G HA2 0.013 3.975 3.960 0.003 0.000 0.203 185 G HA3 0.013 3.975 3.960 0.003 0.000 0.203 185 G C -0.298 174.605 174.900 0.004 0.000 1.094 185 G CA 0.211 45.315 45.100 0.007 0.000 1.016 185 G HN 1.223 nan 8.290 nan 0.000 0.535 186 Q N -1.644 118.156 119.800 0.000 0.000 2.643 186 Q HA 0.576 4.918 4.340 0.003 0.000 0.267 186 Q C 0.697 176.692 176.000 -0.008 0.000 0.702 186 Q CA 0.659 56.461 55.803 -0.002 0.000 1.046 186 Q CB -0.094 28.646 28.738 0.004 0.000 1.449 186 Q HN 2.010 nan 8.270 nan 0.000 0.362 187 S N -0.025 115.668 115.700 -0.013 0.000 2.827 187 S HA -0.200 4.272 4.470 0.003 0.000 0.269 187 S C 0.375 174.950 174.600 -0.042 0.000 1.323 187 S CA 0.943 59.130 58.200 -0.021 0.000 1.176 187 S CB -1.595 nan 63.200 nan 0.000 1.436 187 S HN 0.550 nan 8.310 nan 0.000 0.673 188 E N 0.278 120.455 120.200 -0.040 0.000 2.216 188 E HA 0.011 4.362 4.350 0.003 0.000 0.162 188 E C 1.035 177.549 176.600 -0.143 0.000 1.642 188 E CA 1.315 57.677 56.400 -0.062 0.000 0.599 188 E CB -1.398 28.273 29.700 -0.048 0.000 1.045 188 E HN 1.342 nan 8.360 nan 0.000 0.308 189 G N 0.528 109.243 108.800 -0.142 0.000 3.086 189 G HA2 0.417 4.378 3.960 0.003 0.000 0.159 189 G HA3 0.417 4.378 3.960 0.003 0.000 0.159 189 G C -0.427 174.195 174.900 -0.463 0.000 1.654 189 G CA -0.262 44.670 45.100 -0.279 0.000 1.078 189 G HN 0.298 nan 8.290 nan 0.000 0.558 190 Y N -1.543 118.865 120.300 0.181 0.000 2.654 190 Y HA 0.619 5.171 4.550 0.003 0.000 0.327 190 Y C 0.962 176.932 175.900 0.117 0.000 1.122 190 Y CA -0.218 57.975 58.100 0.155 0.000 1.227 190 Y CB 1.527 40.101 38.460 0.190 0.000 1.370 190 Y HN 0.660 nan 8.280 nan 0.000 0.528 191 G N -0.490 108.477 108.800 0.279 0.000 3.075 191 G HA2 0.614 4.576 3.960 0.003 0.000 0.253 191 G HA3 0.614 4.576 3.960 0.003 0.000 0.253 191 G C -1.676 173.300 174.900 0.127 0.000 1.353 191 G CA -0.850 44.341 45.100 0.153 0.000 1.051 191 G HN 0.687 nan 8.290 nan 0.000 0.553 192 V N -0.601 119.350 119.914 0.061 0.000 2.966 192 V HA 0.513 4.635 4.120 0.003 0.000 0.288 192 V C -1.894 174.182 176.094 -0.029 0.000 1.380 192 V CA -0.873 61.442 62.300 0.025 0.000 0.966 192 V CB 1.866 33.747 31.823 0.096 0.000 1.115 192 V HN 0.621 nan 8.190 nan 0.000 0.436 193 I N 5.263 125.775 120.570 -0.096 0.000 2.436 193 I HA 0.575 4.747 4.170 0.003 0.000 0.289 193 I C -0.374 175.623 176.117 -0.199 0.000 1.010 193 I CA -0.360 60.871 61.300 -0.116 0.000 1.098 193 I CB 1.295 39.227 38.000 -0.115 0.000 1.266 193 I HN 0.643 nan 8.210 nan 0.000 0.434 194 c N 4.177 122.677 118.600 -0.167 0.000 2.364 194 c HA 0.443 5.014 4.570 0.003 0.000 0.324 194 c C -0.059 173.877 174.090 -0.257 0.000 1.234 194 c CA -0.667 55.471 56.329 -0.318 0.000 1.417 194 c CB 1.262 43.566 42.510 -0.344 0.000 2.101 194 c HN 0.698 nan 8.230 nan 0.000 0.466 195 D N 1.104 121.293 120.400 -0.351 0.000 2.193 195 D HA 0.418 5.059 4.640 0.003 0.000 0.244 195 D C -0.203 175.883 176.300 -0.357 0.000 1.064 195 D CA -0.225 53.651 54.000 -0.208 0.000 0.845 195 D CB 0.737 41.441 40.800 -0.160 0.000 1.148 195 D HN 0.453 nan 8.370 nan 0.000 0.464 196 F N 1.429 121.322 119.950 -0.096 0.000 2.730 196 F HA 0.136 4.665 4.527 0.002 0.000 0.295 196 F C 1.239 177.012 175.800 -0.046 0.000 1.143 196 F CA -0.533 57.415 58.000 -0.087 0.000 1.367 196 F CB -0.385 38.564 39.000 -0.085 0.000 0.970 196 F HN 0.262 nan 8.300 nan 0.000 0.514 197 N N -0.357 118.359 118.700 0.026 0.000 2.567 197 N HA -0.104 4.638 4.740 0.003 0.000 0.195 197 N C 1.198 176.710 175.510 0.004 0.000 1.242 197 N CA 0.555 53.615 53.050 0.018 0.000 0.884 197 N CB -0.193 38.289 38.487 -0.009 0.000 1.007 197 N HN 0.249 nan 8.380 nan 0.000 0.450 198 L N -0.578 120.642 121.223 -0.005 0.000 2.610 198 L HA 0.199 4.541 4.340 0.003 0.000 0.232 198 L C 1.398 178.257 176.870 -0.019 0.000 1.149 198 L CA 1.250 56.077 54.840 -0.021 0.000 0.872 198 L CB -1.207 40.836 42.059 -0.027 0.000 0.992 198 L HN 0.601 nan 8.230 nan 0.000 0.447 199 G N -0.150 108.659 108.800 0.015 0.000 2.397 199 G HA2 -0.212 3.749 3.960 0.003 0.000 0.211 199 G HA3 -0.212 3.749 3.960 0.003 0.000 0.211 199 G C 0.169 175.085 174.900 0.026 0.000 1.077 199 G CA 0.196 45.300 45.100 0.005 0.000 0.649 199 G HN 0.464 nan 8.290 nan 0.000 0.511 200 D N -0.197 120.231 120.400 0.047 0.000 2.687 200 D HA 0.505 5.146 4.640 0.003 0.000 0.264 200 D C -0.706 175.688 176.300 0.157 0.000 1.091 200 D CA -0.433 53.615 54.000 0.080 0.000 1.123 200 D CB 0.864 41.700 40.800 0.060 0.000 1.407 200 D HN -0.078 nan 8.370 nan 0.000 0.591 201 D N -0.640 119.839 120.400 0.132 0.000 2.328 201 D HA 0.060 4.701 4.640 0.003 0.000 0.226 201 D C 0.008 176.439 176.300 0.218 0.000 1.066 201 D CA 0.369 54.431 54.000 0.104 0.000 0.861 201 D CB 0.311 41.119 40.800 0.013 0.000 0.912 201 D HN 0.291 nan 8.370 nan 0.000 0.521 202 D N -0.930 119.663 120.400 0.320 0.000 2.479 202 D HA 0.036 4.677 4.640 0.003 0.000 0.216 202 D C 0.039 176.489 176.300 0.251 0.000 1.110 202 D CA 0.083 54.280 54.000 0.329 0.000 0.841 202 D CB 0.629 41.546 40.800 0.195 0.000 1.040 202 D HN 0.223 nan 8.370 nan 0.000 0.505 203 H N 0.332 119.478 119.070 0.127 0.000 2.524 203 H HA 0.750 5.308 4.556 0.003 0.000 0.353 203 H C -0.401 174.769 175.328 -0.264 0.000 1.136 203 H CA -0.751 55.277 56.048 -0.033 0.000 1.193 203 H CB 2.046 31.782 29.762 -0.042 0.000 1.558 203 H HN -0.044 nan 8.280 nan 0.000 0.515 204 A N 1.511 124.088 122.820 -0.405 0.000 2.587 204 A HA 0.426 4.748 4.320 0.003 0.000 0.293 204 A C -1.213 176.030 177.584 -0.567 0.000 1.087 204 A CA -0.789 50.754 52.037 -0.825 0.000 0.692 204 A CB 1.386 19.238 19.000 -1.914 0.000 1.291 204 A HN 0.728 nan 8.150 nan 0.000 0.407 205 D N 0.862 120.935 120.400 -0.546 0.000 2.540 205 D HA 0.462 5.103 4.640 0.003 0.000 0.251 205 D C -0.364 175.550 176.300 -0.643 0.000 1.159 205 D CA 0.022 53.738 54.000 -0.473 0.000 0.974 205 D CB -0.087 40.551 40.800 -0.270 0.000 0.996 205 D HN 0.574 nan 8.370 nan 0.000 0.512 206 c N 3.190 121.226 118.600 -0.940 0.000 2.534 206 c HA 0.530 5.101 4.570 0.003 0.000 0.385 206 c C -0.038 173.362 174.090 -1.151 0.000 1.264 206 c CA -0.737 54.939 56.329 -1.088 0.000 2.342 206 c CB 0.181 41.761 42.510 -1.550 0.000 2.564 206 c HN 0.512 nan 8.230 nan 0.000 0.603 207 K N 2.311 122.299 120.400 -0.687 0.000 2.565 207 K HA 0.521 4.842 4.320 0.003 0.000 0.249 207 K C -1.473 174.958 176.600 -0.281 0.000 0.958 207 K CA -0.406 55.601 56.287 -0.467 0.000 0.806 207 K CB 0.976 33.288 32.500 -0.312 0.000 1.194 207 K HN 0.578 nan 8.250 nan 0.000 0.434 208 I N 3.641 124.056 120.570 -0.257 0.000 2.505 208 I HA 0.012 4.184 4.170 0.003 0.000 0.287 208 I C 0.714 176.696 176.117 -0.225 0.000 1.104 208 I CA -0.529 60.636 61.300 -0.224 0.000 1.387 208 I CB 0.658 38.363 38.000 -0.493 0.000 1.404 208 I HN 0.494 nan 8.210 nan 0.000 0.528 209 V N 5.648 125.522 119.914 -0.066 0.000 3.234 209 V HA 0.574 4.696 4.120 0.003 0.000 0.317 209 V C -0.339 175.867 176.094 0.186 0.000 1.147 209 V CA -0.768 61.526 62.300 -0.010 0.000 1.037 209 V CB 2.128 33.949 31.823 -0.002 0.000 1.148 209 V HN 0.424 nan 8.190 nan 0.000 0.455 210 V N 3.719 123.757 119.914 0.208 0.000 2.333 210 V HA 0.476 4.597 4.120 0.003 0.000 0.274 210 V C -0.785 175.413 176.094 0.175 0.000 1.028 210 V CA -1.568 60.902 62.300 0.282 0.000 0.851 210 V CB 1.114 33.122 31.823 0.309 0.000 1.000 210 V HN 0.974 nan 8.190 nan 0.000 0.456 211 P HA -0.297 nan 4.420 nan 0.000 0.221 211 P C 1.812 179.163 177.300 0.085 0.000 1.160 211 P CA 2.458 65.612 63.100 0.089 0.000 0.933 211 P CB 0.097 31.837 31.700 0.065 0.000 0.793 212 S N -0.004 115.748 115.700 0.086 0.000 2.389 212 S HA -0.194 4.278 4.470 0.003 0.000 0.229 212 S C 1.970 176.623 174.600 0.088 0.000 1.048 212 S CA 2.973 61.220 58.200 0.079 0.000 1.117 212 S CB -0.921 62.324 63.200 0.075 0.000 1.020 212 S HN 0.478 nan 8.310 nan 0.000 0.430 213 S N 0.084 115.854 115.700 0.118 0.000 2.578 213 S HA 0.412 4.883 4.470 0.003 0.000 0.231 213 S C 0.755 175.447 174.600 0.152 0.000 0.994 213 S CA 0.113 58.388 58.200 0.125 0.000 0.956 213 S CB -0.048 63.227 63.200 0.124 0.000 0.870 213 S HN 0.567 nan 8.310 nan 0.000 0.494 214 L N 0.487 121.792 121.223 0.137 0.000 4.137 214 L HA -0.185 4.156 4.340 0.003 0.000 0.421 214 L C 0.035 176.987 176.870 0.138 0.000 1.162 214 L CA 0.247 55.150 54.840 0.105 0.000 0.978 214 L CB -1.823 40.278 42.059 0.070 0.000 1.957 214 L HN 0.569 nan 8.230 nan 0.000 0.978 215 F N 1.705 121.679 119.950 0.041 0.000 2.467 215 F HA 0.367 4.896 4.527 0.003 0.000 0.362 215 F C 1.019 176.836 175.800 0.028 0.000 1.090 215 F CA -0.645 57.376 58.000 0.034 0.000 1.202 215 F CB 0.847 39.875 39.000 0.046 0.000 1.113 215 F HN -0.049 nan 8.300 nan 0.000 0.541 216 V N 5.802 125.263 119.914 -0.754 0.000 2.450 216 V HA -0.065 4.057 4.120 0.003 0.000 0.264 216 V C 0.980 176.638 176.094 -0.726 0.000 0.996 216 V CA -0.407 61.510 62.300 -0.638 0.000 1.138 216 V CB -1.138 30.407 31.823 -0.463 0.000 1.051 216 V HN 1.026 nan 8.190 nan 0.000 0.470 217 c N 3.614 121.950 118.600 -0.439 0.000 2.467 217 c HA 0.552 5.123 4.570 0.003 0.000 0.279 217 c C 1.439 175.346 174.090 -0.305 0.000 1.347 217 c CA 0.976 57.127 56.329 -0.298 0.000 1.748 217 c CB -0.899 41.452 42.510 -0.264 0.000 1.977 217 c HN 1.158 nan 8.230 nan 0.000 0.501 218 A N -1.550 120.985 122.820 -0.476 0.000 2.586 218 A HA 0.616 4.937 4.320 0.003 0.000 0.291 218 A C -1.395 175.963 177.584 -0.377 0.000 1.062 218 A CA -0.336 51.379 52.037 -0.536 0.000 0.666 218 A CB 0.545 18.752 19.000 -1.322 0.000 1.281 218 A HN 0.409 nan 8.150 nan 0.000 0.421 219 H N 0.346 119.203 119.070 -0.355 0.000 2.637 219 H HA 0.772 5.330 4.556 0.002 0.000 0.363 219 H C -2.028 173.218 175.328 -0.136 0.000 1.131 219 H CA -0.901 54.986 56.048 -0.269 0.000 1.183 219 H CB 1.551 31.173 29.762 -0.235 0.000 1.637 219 H HN 1.121 nan 8.280 nan 0.000 0.531 220 F N 2.877 122.395 119.950 -0.721 0.000 2.605 220 F HA 0.294 4.823 4.527 0.002 0.000 0.320 220 F C -1.377 174.127 175.800 -0.493 0.000 1.159 220 F CA -1.059 56.696 58.000 -0.409 0.000 0.999 220 F CB 0.964 39.793 39.000 -0.285 0.000 1.258 220 F HN 0.371 nan 8.300 nan 0.000 0.464 221 N N 3.059 121.652 118.700 -0.179 0.000 2.411 221 N HA 0.546 5.287 4.740 0.003 0.000 0.259 221 N C -0.762 174.728 175.510 -0.033 0.000 1.103 221 N CA 0.331 53.278 53.050 -0.173 0.000 0.954 221 N CB 1.574 40.068 38.487 0.012 0.000 1.085 221 N HN 1.005 nan 8.380 nan 0.000 0.485 222 A N 3.109 125.856 122.820 -0.122 0.000 2.311 222 A HA 0.515 4.836 4.320 0.003 0.000 0.334 222 A C -0.273 177.287 177.584 -0.039 0.000 1.139 222 A CA -0.579 51.493 52.037 0.057 0.000 0.830 222 A CB 1.354 20.477 19.000 0.205 0.000 1.234 222 A HN 0.751 nan 8.150 nan 0.000 0.483 223 Q N -0.045 119.771 119.800 0.026 0.000 2.458 223 Q HA 0.528 4.869 4.340 0.003 0.000 0.282 223 Q C -0.740 175.292 176.000 0.053 0.000 1.106 223 Q CA -0.872 54.822 55.803 -0.181 0.000 0.814 223 Q CB 1.842 30.377 28.738 -0.339 0.000 1.425 223 Q HN 0.788 nan 8.270 nan 0.000 0.437 224 R N 2.329 122.783 120.500 -0.077 0.000 2.474 224 R HA 0.570 4.912 4.340 0.003 0.000 0.295 224 R C -1.367 174.918 176.300 -0.025 0.000 0.980 224 R CA 0.089 56.245 56.100 0.093 0.000 0.934 224 R CB 0.773 31.184 30.300 0.186 0.000 1.101 224 R HN 0.847 nan 8.270 nan 0.000 0.469 225 Y N 0.000 120.254 120.300 -0.077 0.000 2.660 225 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 225 Y CA 0.000 58.049 58.100 -0.085 0.000 1.940 225 Y CB 0.000 38.429 38.460 -0.051 0.000 1.050 225 Y HN 0.000 nan 8.280 nan 0.000 0.758