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 3dhr_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSANDKSNV KAVFAKIGGQ AGDLGGEALE RLFITYPQTK TYFPHFDLSH DATA SEQUENCE GSAQIKGHGK KVAEALVEAA NHIDDIAGAL SKLSDLHAQK LRVDPVNFKL DATA SEQUENCE LGHCFLVVVA VHFPSLLTPE VHASLDKFVL AVGTVLTAKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.116 176.094 0.036 0.000 1.182 1 V CA 0.000 62.313 62.300 0.021 0.000 1.235 1 V CB 0.000 31.833 31.823 0.017 0.000 1.184 2 L N 4.167 125.414 121.223 0.041 0.000 2.476 2 L HA 0.634 4.974 4.340 0.000 0.000 0.269 2 L C 0.382 177.276 176.870 0.039 0.000 0.965 2 L CA -0.356 54.517 54.840 0.054 0.000 0.845 2 L CB 2.564 44.669 42.059 0.078 0.000 1.259 2 L HN 0.809 nan 8.230 nan 0.000 0.403 3 S N 1.584 117.306 115.700 0.036 0.000 2.624 3 S HA 0.432 4.902 4.470 0.000 0.000 0.263 3 S C 1.238 175.852 174.600 0.023 0.000 1.287 3 S CA 0.036 58.251 58.200 0.026 0.000 0.990 3 S CB 1.595 64.809 63.200 0.023 0.000 0.950 3 S HN 0.693 nan 8.310 nan 0.000 0.561 4 A N 1.149 123.978 122.820 0.015 0.000 1.933 4 A HA -0.115 4.205 4.320 0.000 0.000 0.218 4 A C 2.071 179.661 177.584 0.009 0.000 1.175 4 A CA 1.940 53.983 52.037 0.009 0.000 0.628 4 A CB -1.417 17.586 19.000 0.005 0.000 0.814 4 A HN 0.892 nan 8.150 nan 0.000 0.444 5 N N 0.103 118.811 118.700 0.013 0.000 2.216 5 N HA -0.121 4.620 4.740 0.000 0.000 0.183 5 N C 1.171 176.693 175.510 0.020 0.000 1.017 5 N CA 1.536 54.595 53.050 0.014 0.000 0.861 5 N CB -0.246 38.251 38.487 0.015 0.000 0.986 5 N HN 0.372 nan 8.380 nan 0.000 0.428 6 D N 0.367 120.785 120.400 0.030 0.000 2.097 6 D HA -0.125 4.515 4.640 0.000 0.000 0.195 6 D C 1.674 177.993 176.300 0.031 0.000 0.989 6 D CA 1.055 55.081 54.000 0.044 0.000 0.827 6 D CB -0.087 40.750 40.800 0.061 0.000 0.966 6 D HN 0.380 nan 8.370 nan 0.000 0.456 7 K N 0.404 120.816 120.400 0.020 0.000 2.097 7 K HA -0.079 4.241 4.320 0.000 0.000 0.206 7 K C 2.250 178.839 176.600 -0.019 0.000 1.049 7 K CA 0.972 57.258 56.287 -0.002 0.000 0.933 7 K CB -0.168 32.332 32.500 -0.000 0.000 0.717 7 K HN -0.076 nan 8.250 nan 0.000 0.442 8 S N 0.940 116.635 115.700 -0.008 0.000 2.383 8 S HA -0.115 4.355 4.470 0.000 0.000 0.227 8 S C 1.530 176.125 174.600 -0.009 0.000 1.026 8 S CA 1.409 59.603 58.200 -0.010 0.000 0.981 8 S CB -0.229 62.968 63.200 -0.005 0.000 0.818 8 S HN 0.322 nan 8.310 nan 0.000 0.472 9 N N 0.101 118.802 118.700 0.001 0.000 2.142 9 N HA -0.049 4.691 4.740 0.000 0.000 0.186 9 N C 1.656 177.167 175.510 0.002 0.000 1.023 9 N CA 1.299 54.353 53.050 0.007 0.000 0.852 9 N CB -0.127 38.377 38.487 0.028 0.000 0.998 9 N HN 0.178 nan 8.380 nan 0.000 0.424 10 V N 1.556 121.460 119.914 -0.017 0.000 2.343 10 V HA -0.220 3.900 4.120 0.000 0.000 0.247 10 V C 2.013 178.113 176.094 0.010 0.000 1.051 10 V CA 1.611 63.878 62.300 -0.055 0.000 1.036 10 V CB -0.402 31.257 31.823 -0.273 0.000 0.654 10 V HN 0.261 nan 8.190 nan 0.000 0.451 11 K N 0.247 120.628 120.400 -0.032 0.000 2.097 11 K HA -0.116 4.205 4.320 0.000 0.000 0.206 11 K C 2.289 178.897 176.600 0.013 0.000 1.049 11 K CA 1.450 57.729 56.287 -0.013 0.000 0.933 11 K CB -0.403 32.076 32.500 -0.035 0.000 0.717 11 K HN 0.484 nan 8.250 nan 0.000 0.442 12 A N 0.832 123.647 122.820 -0.008 0.000 1.930 12 A HA -0.105 4.215 4.320 0.000 0.000 0.217 12 A C 2.333 179.878 177.584 -0.065 0.000 1.175 12 A CA 1.249 53.267 52.037 -0.032 0.000 0.627 12 A CB -0.559 18.422 19.000 -0.032 0.000 0.815 12 A HN 0.059 nan 8.150 nan 0.000 0.443 13 V N -1.332 118.547 119.914 -0.057 0.000 2.261 13 V HA -0.245 3.875 4.120 0.000 0.000 0.246 13 V C 2.284 178.240 176.094 -0.231 0.000 1.047 13 V CA 2.178 64.380 62.300 -0.164 0.000 1.015 13 V CB -0.933 30.800 31.823 -0.150 0.000 0.642 13 V HN 0.583 nan 8.190 nan 0.000 0.446 14 F N 0.277 120.159 119.950 -0.113 0.000 2.325 14 F HA 0.030 4.557 4.527 0.000 0.000 0.299 14 F C 2.315 178.061 175.800 -0.090 0.000 1.090 14 F CA 0.988 58.940 58.000 -0.080 0.000 1.392 14 F CB -0.560 38.397 39.000 -0.073 0.000 1.053 14 F HN 0.077 nan 8.300 nan 0.000 0.521 15 A N -0.084 122.766 122.820 0.050 0.000 1.898 15 A HA -0.201 4.119 4.320 0.000 0.000 0.216 15 A C 2.123 179.656 177.584 -0.085 0.000 1.181 15 A CA 1.749 53.780 52.037 -0.010 0.000 0.620 15 A CB -0.504 18.484 19.000 -0.019 0.000 0.819 15 A HN 0.230 nan 8.150 nan 0.000 0.442 16 K N 0.379 120.674 120.400 -0.175 0.000 2.025 16 K HA 0.001 4.321 4.320 0.000 0.000 0.207 16 K C 1.604 177.962 176.600 -0.404 0.000 1.049 16 K CA 1.597 57.700 56.287 -0.308 0.000 0.933 16 K CB -0.569 31.669 32.500 -0.438 0.000 0.714 16 K HN 0.468 nan 8.250 nan 0.000 0.438 17 I N 0.120 120.438 120.570 -0.420 0.000 2.163 17 I HA -0.188 3.982 4.170 0.000 0.000 0.243 17 I C 1.809 177.873 176.117 -0.090 0.000 1.085 17 I CA 1.192 62.312 61.300 -0.299 0.000 1.347 17 I CB -0.891 36.958 38.000 -0.252 0.000 1.044 17 I HN 0.562 nan 8.210 nan 0.000 0.408 18 G N 0.605 109.383 108.800 -0.036 0.000 2.629 18 G HA2 -0.380 3.580 3.960 0.000 0.000 0.313 18 G HA3 -0.380 3.580 3.960 0.000 0.000 0.313 18 G C 0.989 175.915 174.900 0.044 0.000 1.217 18 G CA 0.310 45.419 45.100 0.014 0.000 0.994 18 G HN 0.506 nan 8.290 nan 0.000 0.549 19 G N -0.430 108.391 108.800 0.034 0.000 2.744 19 G HA2 0.210 4.170 3.960 0.000 0.000 0.211 19 G HA3 0.210 4.170 3.960 0.000 0.000 0.211 19 G C 1.543 176.468 174.900 0.042 0.000 1.143 19 G CA 1.354 46.478 45.100 0.041 0.000 0.788 19 G HN 0.712 nan 8.290 nan 0.000 0.534 20 Q N 0.028 119.853 119.800 0.041 0.000 2.435 20 Q HA 0.184 4.525 4.340 0.000 0.000 0.207 20 Q C 2.824 178.848 176.000 0.039 0.000 0.956 20 Q CA 0.400 56.222 55.803 0.032 0.000 0.917 20 Q CB -0.049 28.717 28.738 0.046 0.000 0.997 20 Q HN 0.460 nan 8.270 nan 0.000 0.497 21 A N 1.236 124.100 122.820 0.075 0.000 1.896 21 A HA -0.259 4.061 4.320 0.000 0.000 0.220 21 A C 2.228 179.884 177.584 0.120 0.000 1.206 21 A CA 2.028 54.142 52.037 0.129 0.000 0.647 21 A CB -1.473 17.637 19.000 0.184 0.000 0.828 21 A HN 0.509 nan 8.150 nan 0.000 0.455 22 G N -0.428 108.424 108.800 0.086 0.000 2.459 22 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 22 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 22 G C 1.179 176.114 174.900 0.059 0.000 1.183 22 G CA 1.246 46.388 45.100 0.071 0.000 0.776 22 G HN 0.534 nan 8.290 nan 0.000 0.552 23 D N 0.500 120.920 120.400 0.034 0.000 2.178 23 D HA -0.055 4.585 4.640 0.000 0.000 0.201 23 D C 2.650 178.954 176.300 0.008 0.000 0.980 23 D CA 0.473 54.481 54.000 0.013 0.000 0.842 23 D CB -0.141 40.649 40.800 -0.017 0.000 0.948 23 D HN 0.319 nan 8.370 nan 0.000 0.472 24 L N 0.605 121.828 121.223 0.000 0.000 2.093 24 L HA -0.034 4.306 4.340 0.000 0.000 0.208 24 L C 2.649 179.588 176.870 0.114 0.000 1.085 24 L CA 1.191 56.035 54.840 0.006 0.000 0.755 24 L CB -0.791 41.261 42.059 -0.011 0.000 0.904 24 L HN 0.058 nan 8.230 nan 0.000 0.435 25 G N 0.093 108.984 108.800 0.152 0.000 2.418 25 G HA2 -0.198 3.763 3.960 0.000 0.000 0.217 25 G HA3 -0.198 3.763 3.960 0.000 0.000 0.217 25 G C 1.592 176.550 174.900 0.097 0.000 1.158 25 G CA 0.774 45.965 45.100 0.152 0.000 0.771 25 G HN 0.475 nan 8.290 nan 0.000 0.545 26 G N 0.214 109.063 108.800 0.081 0.000 2.418 26 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 26 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 26 G C 1.544 176.484 174.900 0.065 0.000 1.158 26 G CA 1.119 46.264 45.100 0.075 0.000 0.771 26 G HN 0.523 nan 8.290 nan 0.000 0.545 27 E N 0.332 120.572 120.200 0.067 0.000 2.106 27 E HA 0.001 4.351 4.350 0.000 0.000 0.192 27 E C 2.793 179.414 176.600 0.035 0.000 0.984 27 E CA 0.786 57.228 56.400 0.070 0.000 0.806 27 E CB -0.170 29.584 29.700 0.090 0.000 0.750 27 E HN 0.340 nan 8.360 nan 0.000 0.458 28 A N 1.092 123.938 122.820 0.043 0.000 1.902 28 A HA -0.159 4.161 4.320 0.000 0.000 0.217 28 A C 2.179 179.718 177.584 -0.076 0.000 1.181 28 A CA 0.988 53.043 52.037 0.030 0.000 0.623 28 A CB -0.636 18.453 19.000 0.148 0.000 0.818 28 A HN 0.298 nan 8.150 nan 0.000 0.443 29 L N -0.933 120.213 121.223 -0.129 0.000 2.017 29 L HA -0.217 4.123 4.340 0.000 0.000 0.208 29 L C 2.721 179.286 176.870 -0.509 0.000 1.073 29 L CA 1.938 56.532 54.840 -0.409 0.000 0.745 29 L CB -0.442 41.459 42.059 -0.263 0.000 0.894 29 L HN 0.626 nan 8.230 nan 0.000 0.432 30 E N 0.251 120.375 120.200 -0.126 0.000 2.058 30 E HA -0.257 4.093 4.350 0.000 0.000 0.194 30 E C 2.328 178.928 176.600 -0.000 0.000 0.997 30 E CA 1.274 57.698 56.400 0.040 0.000 0.801 30 E CB 0.077 29.854 29.700 0.128 0.000 0.746 30 E HN 0.352 nan 8.360 nan 0.000 0.450 31 R N 0.020 120.499 120.500 -0.035 0.000 2.096 31 R HA -0.142 4.198 4.340 0.000 0.000 0.235 31 R C 2.566 178.846 176.300 -0.033 0.000 1.127 31 R CA 1.061 57.142 56.100 -0.032 0.000 0.968 31 R CB -0.364 29.917 30.300 -0.032 0.000 0.861 31 R HN 0.226 nan 8.270 nan 0.000 0.440 32 L N 0.201 121.368 121.223 -0.094 0.000 1.989 32 L HA -0.163 4.177 4.340 0.000 0.000 0.211 32 L C 1.806 178.702 176.870 0.043 0.000 1.071 32 L CA 1.798 56.621 54.840 -0.028 0.000 0.749 32 L CB -0.393 41.511 42.059 -0.259 0.000 0.890 32 L HN -0.024 nan 8.230 nan 0.000 0.431 33 F N -0.383 119.601 119.950 0.056 0.000 2.134 33 F HA -0.157 4.370 4.527 0.000 0.000 0.299 33 F C 2.371 178.189 175.800 0.031 0.000 1.097 33 F CA 1.298 59.321 58.000 0.038 0.000 1.264 33 F CB -0.934 38.060 39.000 -0.010 0.000 1.001 33 F HN 0.060 nan 8.300 nan 0.000 0.479 34 I N -0.413 120.262 120.570 0.175 0.000 2.233 34 I HA -0.237 3.934 4.170 0.000 0.000 0.243 34 I C 2.544 178.651 176.117 -0.017 0.000 1.093 34 I CA 1.835 63.178 61.300 0.072 0.000 1.380 34 I CB -0.606 37.418 38.000 0.040 0.000 1.067 34 I HN 0.224 nan 8.210 nan 0.000 0.413 35 T N -1.990 112.494 114.554 -0.115 0.000 3.014 35 T HA -0.076 4.274 4.350 0.000 0.000 0.263 35 T C 0.349 174.748 174.700 -0.502 0.000 1.078 35 T CA 0.656 62.544 62.100 -0.355 0.000 1.135 35 T CB -0.194 68.354 68.868 -0.533 0.000 0.895 35 T HN 0.191 nan 8.240 nan 0.000 0.480 36 Y N 1.411 121.758 120.300 0.078 0.000 2.837 36 Y HA 0.457 5.007 4.550 0.000 0.000 0.356 36 Y C -2.256 173.717 175.900 0.121 0.000 1.035 36 Y CA -3.087 55.065 58.100 0.086 0.000 1.165 36 Y CB 1.386 39.892 38.460 0.077 0.000 1.147 36 Y HN 0.112 nan 8.280 nan 0.000 0.628 37 P HA -0.162 nan 4.420 nan 0.000 0.222 37 P C 1.147 178.548 177.300 0.168 0.000 1.147 37 P CA 1.421 64.619 63.100 0.164 0.000 0.790 37 P CB 0.380 32.136 31.700 0.094 0.000 0.780 38 Q N -0.857 119.049 119.800 0.177 0.000 2.291 38 Q HA -0.113 4.227 4.340 0.000 0.000 0.206 38 Q C 1.900 178.028 176.000 0.213 0.000 0.976 38 Q CA 1.887 57.781 55.803 0.152 0.000 0.875 38 Q CB -0.792 28.027 28.738 0.135 0.000 0.927 38 Q HN 0.417 nan 8.270 nan 0.000 0.450 39 T N -1.578 113.159 114.554 0.304 0.000 2.962 39 T HA -0.059 4.291 4.350 0.000 0.000 0.270 39 T C 1.521 176.528 174.700 0.512 0.000 1.088 39 T CA 0.608 62.969 62.100 0.437 0.000 1.127 39 T CB -0.016 69.091 68.868 0.399 0.000 0.883 39 T HN 0.174 nan 8.240 nan 0.000 0.493 40 K N 1.387 121.973 120.400 0.310 0.000 2.211 40 K HA -0.097 4.223 4.320 0.000 0.000 0.204 40 K C 2.658 179.290 176.600 0.053 0.000 1.047 40 K CA 1.690 58.015 56.287 0.065 0.000 0.935 40 K CB -0.588 31.877 32.500 -0.059 0.000 0.728 40 K HN 0.698 nan 8.250 nan 0.000 0.452 41 T N -1.678 112.898 114.554 0.036 0.000 2.929 41 T HA -0.171 4.180 4.350 0.000 0.000 0.271 41 T C 1.602 176.158 174.700 -0.240 0.000 1.085 41 T CA 0.963 62.986 62.100 -0.129 0.000 1.125 41 T CB -0.345 68.403 68.868 -0.201 0.000 0.874 41 T HN 0.208 nan 8.240 nan 0.000 0.494 42 Y N 0.160 120.408 120.300 -0.087 0.000 2.519 42 Y HA 0.376 4.926 4.550 0.000 0.000 0.287 42 Y C 0.548 176.066 175.900 -0.637 0.000 1.128 42 Y CA -0.344 57.560 58.100 -0.326 0.000 1.282 42 Y CB 0.098 38.332 38.460 -0.376 0.000 1.027 42 Y HN 0.253 nan 8.280 nan 0.000 0.551 43 F N 0.470 120.338 119.950 -0.136 0.000 2.597 43 F HA 0.338 4.865 4.527 0.000 0.000 0.336 43 F C -1.805 173.867 175.800 -0.214 0.000 1.432 43 F CA -2.156 55.651 58.000 -0.323 0.000 1.120 43 F CB 0.626 39.121 39.000 -0.842 0.000 1.253 43 F HN -0.117 nan 8.300 nan 0.000 0.546 44 P HA -0.151 nan 4.420 nan 0.000 0.223 44 P C 0.714 177.816 177.300 -0.330 0.000 1.151 44 P CA 1.609 64.536 63.100 -0.289 0.000 0.787 44 P CB 0.192 31.601 31.700 -0.486 0.000 0.788 45 H N -2.483 116.680 119.070 0.156 0.000 2.672 45 H HA 0.256 4.812 4.556 0.000 0.000 0.277 45 H C 0.461 175.901 175.328 0.186 0.000 1.074 45 H CA -0.621 55.509 56.048 0.137 0.000 1.173 45 H CB -0.348 29.473 29.762 0.098 0.000 1.558 45 H HN 0.157 nan 8.280 nan 0.000 0.539 46 F N 2.288 122.275 119.950 0.061 0.000 2.529 46 F HA -0.040 4.487 4.527 0.000 0.000 0.365 46 F C 1.132 176.923 175.800 -0.015 0.000 1.102 46 F CA -0.486 57.525 58.000 0.019 0.000 1.271 46 F CB 0.683 39.648 39.000 -0.059 0.000 1.120 46 F HN 0.010 nan 8.300 nan 0.000 0.579 47 D N 4.829 125.243 120.400 0.023 0.000 2.346 47 D HA 0.063 4.703 4.640 0.000 0.000 0.260 47 D C 0.302 176.643 176.300 0.069 0.000 1.252 47 D CA 0.354 54.367 54.000 0.022 0.000 0.895 47 D CB 0.587 41.370 40.800 -0.029 0.000 1.097 47 D HN 0.481 nan 8.370 nan 0.000 0.489 48 L N 2.593 123.852 121.223 0.061 0.000 2.640 48 L HA 0.081 4.421 4.340 0.000 0.000 0.230 48 L C 0.904 177.827 176.870 0.089 0.000 1.123 48 L CA -0.265 54.616 54.840 0.068 0.000 0.900 48 L CB -0.155 41.897 42.059 -0.011 0.000 1.146 48 L HN 0.334 nan 8.230 nan 0.000 0.484 49 S N -1.143 114.600 115.700 0.072 0.000 2.558 49 S HA -0.082 4.388 4.470 0.000 0.000 0.288 49 S C 0.177 174.844 174.600 0.112 0.000 1.318 49 S CA -0.403 57.848 58.200 0.084 0.000 1.056 49 S CB 0.159 63.392 63.200 0.056 0.000 0.853 49 S HN 0.336 nan 8.310 nan 0.000 0.505 50 H N 2.325 121.424 119.070 0.048 0.000 3.167 50 H HA 0.304 4.860 4.556 0.000 0.000 0.306 50 H C 1.571 176.928 175.328 0.048 0.000 0.965 50 H CA 1.425 57.504 56.048 0.051 0.000 1.408 50 H CB -0.594 29.191 29.762 0.037 0.000 1.406 50 H HN 1.332 nan 8.280 nan 0.000 0.576 51 G N 3.924 112.476 108.800 -0.415 0.000 2.221 51 G HA2 -0.296 3.665 3.960 0.000 0.000 0.265 51 G HA3 -0.296 3.665 3.960 0.000 0.000 0.265 51 G C 0.333 175.157 174.900 -0.127 0.000 1.041 51 G CA 0.515 45.407 45.100 -0.348 0.000 0.807 51 G HN 1.098 nan 8.290 nan 0.000 0.502 52 S N -0.973 114.701 115.700 -0.044 0.000 2.579 52 S HA 0.652 5.122 4.470 0.000 0.000 0.275 52 S C 1.826 176.419 174.600 -0.013 0.000 1.345 52 S CA 0.502 58.692 58.200 -0.015 0.000 1.031 52 S CB 1.755 64.961 63.200 0.011 0.000 0.892 52 S HN 1.737 nan 8.310 nan 0.000 0.529 53 A N 1.555 124.359 122.820 -0.026 0.000 1.972 53 A HA -0.115 4.205 4.320 0.000 0.000 0.219 53 A C 2.335 179.904 177.584 -0.024 0.000 1.169 53 A CA 1.592 53.616 52.037 -0.022 0.000 0.635 53 A CB -0.897 18.085 19.000 -0.030 0.000 0.810 53 A HN 0.931 nan 8.150 nan 0.000 0.446 54 Q N -0.723 119.030 119.800 -0.079 0.000 2.049 54 Q HA -0.061 4.279 4.340 0.000 0.000 0.198 54 Q C 2.051 178.096 176.000 0.074 0.000 0.971 54 Q CA 1.387 57.082 55.803 -0.180 0.000 0.833 54 Q CB -0.220 28.167 28.738 -0.585 0.000 0.896 54 Q HN 0.742 nan 8.270 nan 0.000 0.434 55 I N 0.721 121.396 120.570 0.175 0.000 2.179 55 I HA -0.317 3.853 4.170 0.000 0.000 0.242 55 I C 2.245 178.489 176.117 0.211 0.000 1.088 55 I CA 1.291 62.772 61.300 0.300 0.000 1.357 55 I CB -0.185 37.967 38.000 0.253 0.000 1.051 55 I HN 0.139 nan 8.210 nan 0.000 0.409 56 K N 0.590 121.060 120.400 0.116 0.000 2.057 56 K HA -0.143 4.177 4.320 0.000 0.000 0.207 56 K C 2.160 178.819 176.600 0.098 0.000 1.049 56 K CA 1.556 57.891 56.287 0.081 0.000 0.931 56 K CB -0.557 31.962 32.500 0.032 0.000 0.714 56 K HN 0.459 nan 8.250 nan 0.000 0.440 57 G N 0.402 109.265 108.800 0.105 0.000 2.433 57 G HA2 -0.314 3.646 3.960 0.000 0.000 0.216 57 G HA3 -0.314 3.646 3.960 0.000 0.000 0.216 57 G C 1.336 176.340 174.900 0.173 0.000 1.186 57 G CA 1.339 46.506 45.100 0.112 0.000 0.779 57 G HN 0.371 nan 8.290 nan 0.000 0.543 58 H N 0.611 119.787 119.070 0.177 0.000 2.389 58 H HA 0.044 4.600 4.556 0.000 0.000 0.299 58 H C 2.675 178.104 175.328 0.169 0.000 1.081 58 H CA 1.737 57.928 56.048 0.238 0.000 1.345 58 H CB -0.435 29.584 29.762 0.428 0.000 1.393 58 H HN 0.265 nan 8.280 nan 0.000 0.520 59 G N 0.284 109.186 108.800 0.170 0.000 2.418 59 G HA2 -0.329 3.632 3.960 0.000 0.000 0.217 59 G HA3 -0.329 3.632 3.960 0.000 0.000 0.217 59 G C 1.701 176.628 174.900 0.045 0.000 1.158 59 G CA 0.837 45.988 45.100 0.086 0.000 0.771 59 G HN 0.424 nan 8.290 nan 0.000 0.545 60 K N 0.483 120.915 120.400 0.053 0.000 2.032 60 K HA -0.083 4.237 4.320 0.000 0.000 0.209 60 K C 2.499 179.108 176.600 0.016 0.000 1.048 60 K CA 1.430 57.743 56.287 0.044 0.000 0.927 60 K CB -0.154 32.374 32.500 0.048 0.000 0.712 60 K HN 0.216 nan 8.250 nan 0.000 0.441 61 K N 0.054 120.441 120.400 -0.022 0.000 2.057 61 K HA -0.110 4.210 4.320 0.000 0.000 0.207 61 K C 2.020 178.571 176.600 -0.081 0.000 1.049 61 K CA 1.443 57.696 56.287 -0.055 0.000 0.931 61 K CB -0.071 32.380 32.500 -0.082 0.000 0.714 61 K HN -0.008 nan 8.250 nan 0.000 0.440 62 V N 1.421 121.251 119.914 -0.140 0.000 2.295 62 V HA -0.273 3.847 4.120 0.000 0.000 0.246 62 V C 2.363 178.441 176.094 -0.026 0.000 1.049 62 V CA 2.129 64.376 62.300 -0.089 0.000 1.024 62 V CB -0.680 31.094 31.823 -0.081 0.000 0.648 62 V HN 0.374 nan 8.190 nan 0.000 0.447 63 A N -0.645 122.189 122.820 0.023 0.000 1.930 63 A HA -0.229 4.091 4.320 0.000 0.000 0.217 63 A C 2.169 179.812 177.584 0.097 0.000 1.175 63 A CA 1.782 53.876 52.037 0.094 0.000 0.627 63 A CB -0.461 18.627 19.000 0.147 0.000 0.815 63 A HN 0.624 nan 8.150 nan 0.000 0.443 64 E N -0.291 119.942 120.200 0.055 0.000 2.110 64 E HA -0.108 4.242 4.350 0.000 0.000 0.193 64 E C 2.291 178.898 176.600 0.012 0.000 0.988 64 E CA 0.865 57.289 56.400 0.041 0.000 0.804 64 E CB -0.257 29.459 29.700 0.027 0.000 0.745 64 E HN 0.630 nan 8.360 nan 0.000 0.458 65 A N 1.072 123.888 122.820 -0.006 0.000 1.902 65 A HA -0.148 4.172 4.320 0.000 0.000 0.217 65 A C 2.155 179.714 177.584 -0.041 0.000 1.181 65 A CA 0.969 52.988 52.037 -0.029 0.000 0.623 65 A CB -0.541 18.442 19.000 -0.028 0.000 0.818 65 A HN 0.139 nan 8.150 nan 0.000 0.443 66 L N -0.635 120.575 121.223 -0.022 0.000 2.093 66 L HA -0.139 4.202 4.340 0.000 0.000 0.208 66 L C 2.491 179.291 176.870 -0.118 0.000 1.085 66 L CA 0.828 55.670 54.840 0.002 0.000 0.755 66 L CB -0.422 41.671 42.059 0.056 0.000 0.904 66 L HN 0.249 nan 8.230 nan 0.000 0.435 67 V N -0.596 119.272 119.914 -0.077 0.000 2.358 67 V HA -0.215 3.905 4.120 0.000 0.000 0.246 67 V C 2.522 178.530 176.094 -0.143 0.000 1.047 67 V CA 1.481 63.674 62.300 -0.178 0.000 1.035 67 V CB -0.381 31.465 31.823 0.038 0.000 0.658 67 V HN 0.396 nan 8.190 nan 0.000 0.452 68 E N 0.397 120.562 120.200 -0.058 0.000 2.077 68 E HA -0.175 4.175 4.350 0.000 0.000 0.193 68 E C 2.373 178.972 176.600 -0.001 0.000 0.989 68 E CA 1.532 57.917 56.400 -0.026 0.000 0.800 68 E CB -0.596 29.051 29.700 -0.088 0.000 0.746 68 E HN 0.556 nan 8.360 nan 0.000 0.452 69 A N 1.354 124.161 122.820 -0.021 0.000 1.908 69 A HA -0.124 4.196 4.320 0.000 0.000 0.218 69 A C 2.403 180.072 177.584 0.143 0.000 1.181 69 A CA 2.214 54.284 52.037 0.056 0.000 0.627 69 A CB -0.559 18.452 19.000 0.019 0.000 0.818 69 A HN 0.272 nan 8.150 nan 0.000 0.445 70 A N 0.092 122.879 122.820 -0.055 0.000 1.898 70 A HA -0.155 4.165 4.320 0.000 0.000 0.216 70 A C 1.872 179.351 177.584 -0.174 0.000 1.181 70 A CA 1.688 53.519 52.037 -0.343 0.000 0.620 70 A CB -0.563 17.817 19.000 -1.033 0.000 0.819 70 A HN 0.522 nan 8.150 nan 0.000 0.442 71 N N -0.216 118.432 118.700 -0.086 0.000 2.309 71 N HA -0.081 4.659 4.740 0.000 0.000 0.182 71 N C -0.004 175.461 175.510 -0.075 0.000 1.018 71 N CA 1.031 54.058 53.050 -0.039 0.000 0.876 71 N CB -0.337 38.172 38.487 0.038 0.000 0.972 71 N HN 0.637 nan 8.380 nan 0.000 0.434 72 H N -0.425 118.615 119.070 -0.051 0.000 2.507 72 H HA 0.312 4.868 4.556 0.000 0.000 0.271 72 H C 1.131 176.454 175.328 -0.008 0.000 1.224 72 H CA -0.283 55.748 56.048 -0.027 0.000 1.000 72 H CB -0.042 29.705 29.762 -0.024 0.000 1.663 72 H HN 0.067 nan 8.280 nan 0.000 0.548 73 I N -0.162 120.444 120.570 0.060 0.000 2.567 73 I HA -0.204 3.966 4.170 0.000 0.000 0.257 73 I C 0.928 177.083 176.117 0.063 0.000 1.184 73 I CA 1.334 62.678 61.300 0.075 0.000 1.451 73 I CB 0.305 38.320 38.000 0.025 0.000 1.089 73 I HN 0.397 nan 8.210 nan 0.000 0.441 74 D N 0.045 120.467 120.400 0.037 0.000 2.348 74 D HA -0.042 4.598 4.640 0.000 0.000 0.211 74 D C 0.098 176.418 176.300 0.034 0.000 0.998 74 D CA 0.700 54.716 54.000 0.027 0.000 0.873 74 D CB 0.224 41.028 40.800 0.006 0.000 0.925 74 D HN 0.276 nan 8.370 nan 0.000 0.524 75 D N 0.097 120.532 120.400 0.058 0.000 2.735 75 D HA 0.181 4.821 4.640 0.000 0.000 0.291 75 D C 1.192 177.524 176.300 0.053 0.000 1.205 75 D CA -0.254 53.778 54.000 0.053 0.000 0.777 75 D CB 0.007 40.847 40.800 0.065 0.000 1.234 75 D HN -0.082 nan 8.370 nan 0.000 0.520 76 I N 0.518 121.106 120.570 0.031 0.000 2.315 76 I HA -0.158 4.012 4.170 0.000 0.000 0.248 76 I C 2.405 178.497 176.117 -0.043 0.000 1.117 76 I CA 1.040 62.339 61.300 -0.002 0.000 1.404 76 I CB -0.023 37.964 38.000 -0.022 0.000 1.071 76 I HN 0.277 nan 8.210 nan 0.000 0.419 77 A N 0.925 123.721 122.820 -0.039 0.000 1.933 77 A HA -0.122 4.198 4.320 0.000 0.000 0.218 77 A C 2.406 179.961 177.584 -0.048 0.000 1.175 77 A CA 1.935 53.941 52.037 -0.051 0.000 0.628 77 A CB -1.283 17.692 19.000 -0.042 0.000 0.814 77 A HN 0.470 nan 8.150 nan 0.000 0.444 78 G N -1.084 107.696 108.800 -0.033 0.000 2.430 78 G HA2 0.165 4.125 3.960 0.000 0.000 0.216 78 G HA3 0.165 4.125 3.960 0.000 0.000 0.216 78 G C 1.607 176.465 174.900 -0.069 0.000 1.146 78 G CA 1.085 46.164 45.100 -0.035 0.000 0.793 78 G HN 0.724 nan 8.290 nan 0.000 0.537 79 A N 0.475 123.236 122.820 -0.097 0.000 1.929 79 A HA 0.286 4.606 4.320 0.000 0.000 0.216 79 A C 1.901 179.400 177.584 -0.141 0.000 1.176 79 A CA 0.650 52.572 52.037 -0.192 0.000 0.628 79 A CB -0.167 18.679 19.000 -0.257 0.000 0.816 79 A HN 0.322 nan 8.150 nan 0.000 0.444 80 L N -0.486 120.676 121.223 -0.101 0.000 2.928 80 L HA 0.192 4.532 4.340 0.000 0.000 0.246 80 L C 1.908 178.742 176.870 -0.061 0.000 1.239 80 L CA 0.255 55.047 54.840 -0.080 0.000 1.035 80 L CB 0.129 42.132 42.059 -0.093 0.000 1.360 80 L HN 0.349 nan 8.230 nan 0.000 0.529 81 S N 1.195 116.859 115.700 -0.060 0.000 2.353 81 S HA -0.197 4.273 4.470 0.000 0.000 0.222 81 S C 1.965 176.543 174.600 -0.037 0.000 1.035 81 S CA 1.720 59.890 58.200 -0.050 0.000 1.025 81 S CB 0.132 63.305 63.200 -0.045 0.000 0.902 81 S HN 0.474 nan 8.310 nan 0.000 0.440 82 K N 0.430 120.812 120.400 -0.029 0.000 2.148 82 K HA 0.079 4.399 4.320 0.000 0.000 0.204 82 K C 2.031 178.630 176.600 -0.000 0.000 1.050 82 K CA 1.046 57.322 56.287 -0.018 0.000 0.942 82 K CB -0.261 32.229 32.500 -0.016 0.000 0.724 82 K HN 0.364 nan 8.250 nan 0.000 0.446 83 L N 0.668 121.905 121.223 0.022 0.000 2.217 83 L HA -0.121 4.219 4.340 0.000 0.000 0.211 83 L C 2.100 179.065 176.870 0.158 0.000 1.107 83 L CA 0.771 55.674 54.840 0.104 0.000 0.783 83 L CB -0.178 41.958 42.059 0.128 0.000 0.919 83 L HN 0.092 nan 8.230 nan 0.000 0.442 84 S N -0.501 115.218 115.700 0.031 0.000 2.402 84 S HA -0.214 4.256 4.470 0.000 0.000 0.229 84 S C 1.533 176.100 174.600 -0.057 0.000 1.021 84 S CA 1.498 59.679 58.200 -0.033 0.000 0.974 84 S CB -0.196 62.950 63.200 -0.089 0.000 0.800 84 S HN 0.504 nan 8.310 nan 0.000 0.484 85 D N 1.045 121.418 120.400 -0.045 0.000 2.097 85 D HA -0.081 4.559 4.640 0.000 0.000 0.197 85 D C 1.922 178.185 176.300 -0.062 0.000 0.984 85 D CA 0.670 54.633 54.000 -0.061 0.000 0.826 85 D CB -0.201 40.573 40.800 -0.044 0.000 0.973 85 D HN 0.186 nan 8.370 nan 0.000 0.460 86 L N -0.080 121.112 121.223 -0.052 0.000 2.017 86 L HA -0.140 4.200 4.340 0.000 0.000 0.208 86 L C 1.903 178.685 176.870 -0.146 0.000 1.073 86 L CA 2.039 56.810 54.840 -0.114 0.000 0.745 86 L CB -0.790 41.167 42.059 -0.170 0.000 0.894 86 L HN 0.183 nan 8.230 nan 0.000 0.432 87 H N -1.159 117.906 119.070 -0.007 0.000 2.363 87 H HA 0.121 4.677 4.556 0.000 0.000 0.301 87 H C 2.057 177.358 175.328 -0.045 0.000 1.074 87 H CA 1.395 57.471 56.048 0.047 0.000 1.354 87 H CB -0.179 29.690 29.762 0.178 0.000 1.397 87 H HN 0.492 nan 8.280 nan 0.000 0.516 88 A N 0.439 123.165 122.820 -0.157 0.000 1.861 88 A HA -0.097 4.223 4.320 0.000 0.000 0.212 88 A C 2.086 179.431 177.584 -0.399 0.000 1.199 88 A CA 1.098 52.710 52.037 -0.707 0.000 0.613 88 A CB -0.226 18.174 19.000 -1.000 0.000 0.846 88 A HN 0.353 nan 8.150 nan 0.000 0.446 89 Q N -0.478 119.197 119.800 -0.208 0.000 2.062 89 Q HA -0.046 4.295 4.340 0.000 0.000 0.196 89 Q C 2.028 178.017 176.000 -0.019 0.000 0.967 89 Q CA 1.351 57.104 55.803 -0.083 0.000 0.832 89 Q CB -0.058 28.640 28.738 -0.068 0.000 0.899 89 Q HN 0.586 nan 8.270 nan 0.000 0.442 90 K N 0.243 120.627 120.400 -0.028 0.000 2.078 90 K HA 0.056 4.376 4.320 0.000 0.000 0.203 90 K C 1.959 178.567 176.600 0.013 0.000 1.043 90 K CA 0.639 56.919 56.287 -0.011 0.000 0.960 90 K CB 0.174 32.655 32.500 -0.032 0.000 0.761 90 K HN 0.062 nan 8.250 nan 0.000 0.448 91 L N 0.515 121.747 121.223 0.015 0.000 2.446 91 L HA 0.102 4.443 4.340 0.000 0.000 0.219 91 L C 0.017 176.990 176.870 0.171 0.000 1.116 91 L CA -0.054 54.824 54.840 0.063 0.000 0.844 91 L CB 0.012 42.078 42.059 0.012 0.000 0.970 91 L HN 0.149 nan 8.230 nan 0.000 0.457 92 R N 0.166 120.784 120.500 0.197 0.000 3.333 92 R HA -0.129 4.211 4.340 0.000 0.000 0.256 92 R C -0.589 175.956 176.300 0.409 0.000 1.010 92 R CA 0.185 56.482 56.100 0.328 0.000 0.680 92 R CB -2.815 27.625 30.300 0.233 0.000 1.102 92 R HN 0.094 nan 8.270 nan 0.000 0.440 93 V N 1.439 121.597 119.914 0.407 0.000 2.529 93 V HA -0.014 4.107 4.120 0.000 0.000 0.292 93 V C 1.349 177.658 176.094 0.358 0.000 1.028 93 V CA -0.237 62.229 62.300 0.277 0.000 1.074 93 V CB 1.008 32.854 31.823 0.038 0.000 0.958 93 V HN 0.174 nan 8.190 nan 0.000 0.481 94 D N 7.357 127.920 120.400 0.271 0.000 2.472 94 D HA 0.036 4.676 4.640 0.000 0.000 0.248 94 D C -1.415 175.006 176.300 0.201 0.000 1.174 94 D CA -1.335 52.778 54.000 0.188 0.000 0.883 94 D CB 1.775 42.677 40.800 0.171 0.000 1.149 94 D HN 0.272 nan 8.370 nan 0.000 0.488 95 P HA -0.192 nan 4.420 nan 0.000 0.217 95 P C 1.535 178.984 177.300 0.248 0.000 1.148 95 P CA 1.004 64.285 63.100 0.303 0.000 0.834 95 P CB 0.038 31.793 31.700 0.092 0.000 0.783 96 V N -2.810 117.168 119.914 0.107 0.000 2.594 96 V HA -0.238 3.883 4.120 0.000 0.000 0.253 96 V C 1.642 177.729 176.094 -0.012 0.000 1.069 96 V CA 2.009 64.332 62.300 0.039 0.000 1.082 96 V CB -1.910 29.916 31.823 0.004 0.000 0.680 96 V HN 0.063 nan 8.190 nan 0.000 0.469 97 N N 0.373 119.041 118.700 -0.054 0.000 2.309 97 N HA -0.007 4.733 4.740 0.000 0.000 0.182 97 N C 1.504 176.851 175.510 -0.272 0.000 1.018 97 N CA 1.635 54.554 53.050 -0.218 0.000 0.876 97 N CB -0.372 37.899 38.487 -0.361 0.000 0.972 97 N HN 0.563 nan 8.380 nan 0.000 0.434 98 F N 1.333 121.225 119.950 -0.096 0.000 2.234 98 F HA -0.013 4.514 4.527 0.000 0.000 0.299 98 F C 2.082 177.837 175.800 -0.074 0.000 1.087 98 F CA 0.846 58.787 58.000 -0.098 0.000 1.340 98 F CB -0.088 38.849 39.000 -0.105 0.000 1.031 98 F HN -0.092 nan 8.300 nan 0.000 0.500 99 K N 0.416 120.876 120.400 0.100 0.000 2.097 99 K HA -0.129 4.192 4.320 0.000 0.000 0.206 99 K C 1.961 178.562 176.600 0.002 0.000 1.049 99 K CA 1.273 57.585 56.287 0.042 0.000 0.933 99 K CB -0.373 32.132 32.500 0.008 0.000 0.717 99 K HN 0.286 nan 8.250 nan 0.000 0.442 100 L N 0.351 121.505 121.223 -0.115 0.000 2.027 100 L HA -0.159 4.181 4.340 0.000 0.000 0.206 100 L C 2.386 179.238 176.870 -0.029 0.000 1.074 100 L CA 0.545 55.243 54.840 -0.237 0.000 0.745 100 L CB -0.482 41.220 42.059 -0.595 0.000 0.898 100 L HN 0.148 nan 8.230 nan 0.000 0.433 101 L N 0.608 121.805 121.223 -0.043 0.000 2.093 101 L HA -0.025 4.315 4.340 0.000 0.000 0.208 101 L C 2.378 179.304 176.870 0.092 0.000 1.085 101 L CA 1.969 56.810 54.840 0.003 0.000 0.755 101 L CB -1.115 40.903 42.059 -0.069 0.000 0.904 101 L HN 0.130 nan 8.230 nan 0.000 0.435 102 G N -1.723 107.139 108.800 0.104 0.000 2.446 102 G HA2 -0.401 3.559 3.960 0.000 0.000 0.217 102 G HA3 -0.401 3.559 3.960 0.000 0.000 0.217 102 G C 1.581 176.621 174.900 0.234 0.000 1.168 102 G CA 1.096 46.293 45.100 0.161 0.000 0.771 102 G HN 0.619 nan 8.290 nan 0.000 0.551 103 H N -0.126 119.016 119.070 0.120 0.000 2.352 103 H HA -0.084 4.472 4.556 0.000 0.000 0.299 103 H C 2.437 177.845 175.328 0.133 0.000 1.097 103 H CA 1.806 57.929 56.048 0.126 0.000 1.311 103 H CB -0.637 29.193 29.762 0.114 0.000 1.377 103 H HN 0.262 nan 8.280 nan 0.000 0.504 104 C N -0.188 119.129 119.300 0.028 0.000 2.425 104 C HA -0.090 4.370 4.460 0.000 0.000 0.277 104 C C 2.645 177.634 174.990 -0.001 0.000 1.280 104 C CA 0.949 59.949 59.018 -0.029 0.000 1.744 104 C CB -1.568 26.218 27.740 0.076 0.000 1.989 104 C HN 0.675 nan 8.230 nan 0.000 0.491 105 F N 1.251 121.177 119.950 -0.041 0.000 2.134 105 F HA -0.096 4.431 4.527 0.000 0.000 0.299 105 F C 2.077 177.855 175.800 -0.036 0.000 1.097 105 F CA 1.493 59.485 58.000 -0.012 0.000 1.264 105 F CB -0.424 38.602 39.000 0.044 0.000 1.001 105 F HN 0.118 nan 8.300 nan 0.000 0.479 106 L N -0.895 120.313 121.223 -0.025 0.000 2.046 106 L HA -0.227 4.113 4.340 0.000 0.000 0.208 106 L C 2.394 179.112 176.870 -0.254 0.000 1.077 106 L CA 0.997 55.744 54.840 -0.156 0.000 0.747 106 L CB -0.857 41.154 42.059 -0.080 0.000 0.896 106 L HN -0.009 nan 8.230 nan 0.000 0.432 107 V N -0.598 119.147 119.914 -0.282 0.000 2.287 107 V HA -0.287 3.834 4.120 0.000 0.000 0.248 107 V C 2.439 178.410 176.094 -0.204 0.000 1.053 107 V CA 1.741 63.889 62.300 -0.254 0.000 1.027 107 V CB -0.350 31.304 31.823 -0.282 0.000 0.646 107 V HN 0.202 nan 8.190 nan 0.000 0.447 108 V N -0.338 119.457 119.914 -0.199 0.000 2.287 108 V HA -0.239 3.882 4.120 0.000 0.000 0.248 108 V C 2.414 178.427 176.094 -0.135 0.000 1.053 108 V CA 2.017 64.234 62.300 -0.137 0.000 1.027 108 V CB -0.473 31.274 31.823 -0.127 0.000 0.646 108 V HN 0.417 nan 8.190 nan 0.000 0.447 109 V N 0.320 120.060 119.914 -0.291 0.000 2.332 109 V HA -0.282 3.838 4.120 0.000 0.000 0.248 109 V C 2.709 178.760 176.094 -0.072 0.000 1.055 109 V CA 2.083 64.282 62.300 -0.167 0.000 1.038 109 V CB -1.214 30.429 31.823 -0.301 0.000 0.651 109 V HN 0.570 nan 8.190 nan 0.000 0.450 110 A N -0.293 122.443 122.820 -0.141 0.000 1.902 110 A HA -0.166 4.154 4.320 0.000 0.000 0.217 110 A C 2.410 179.904 177.584 -0.150 0.000 1.181 110 A CA 2.106 54.070 52.037 -0.122 0.000 0.623 110 A CB -0.707 18.209 19.000 -0.140 0.000 0.818 110 A HN 0.334 nan 8.150 nan 0.000 0.443 111 V N -0.364 119.424 119.914 -0.211 0.000 2.295 111 V HA -0.254 3.867 4.120 0.000 0.000 0.246 111 V C 2.416 178.236 176.094 -0.457 0.000 1.049 111 V CA 2.173 64.278 62.300 -0.326 0.000 1.024 111 V CB -0.920 30.663 31.823 -0.400 0.000 0.648 111 V HN 0.672 nan 8.190 nan 0.000 0.447 112 H N -1.922 116.889 119.070 -0.431 0.000 2.465 112 H HA 0.137 4.693 4.556 0.000 0.000 0.289 112 H C 0.287 175.042 175.328 -0.956 0.000 1.022 112 H CA 0.898 56.464 56.048 -0.803 0.000 1.340 112 H CB 0.319 29.360 29.762 -1.202 0.000 1.437 112 H HN 0.455 nan 8.280 nan 0.000 0.539 113 F N 1.226 121.174 119.950 -0.003 0.000 2.584 113 F HA 0.281 4.808 4.527 0.000 0.000 0.328 113 F C -1.813 173.954 175.800 -0.055 0.000 1.407 113 F CA -2.389 55.589 58.000 -0.036 0.000 1.145 113 F CB 1.149 40.114 39.000 -0.057 0.000 1.440 113 F HN -0.069 nan 8.300 nan 0.000 0.580 114 P HA -0.162 nan 4.420 nan 0.000 0.217 114 P C 1.537 178.860 177.300 0.037 0.000 1.150 114 P CA 1.571 64.680 63.100 0.015 0.000 0.832 114 P CB 0.195 31.884 31.700 -0.018 0.000 0.787 115 S N -0.899 114.833 115.700 0.055 0.000 2.461 115 S HA -0.021 4.450 4.470 0.000 0.000 0.228 115 S C 2.072 176.697 174.600 0.042 0.000 1.005 115 S CA 0.117 58.343 58.200 0.044 0.000 0.942 115 S CB -1.417 61.808 63.200 0.041 0.000 0.776 115 S HN 0.051 nan 8.310 nan 0.000 0.514 116 L N 0.093 121.352 121.223 0.059 0.000 2.044 116 L HA 0.256 4.596 4.340 0.000 0.000 0.205 116 L C 0.967 177.849 176.870 0.021 0.000 1.075 116 L CA 0.967 55.819 54.840 0.021 0.000 0.747 116 L CB -0.182 41.875 42.059 -0.004 0.000 0.903 116 L HN 0.352 nan 8.230 nan 0.000 0.435 117 L N 1.642 122.884 121.223 0.032 0.000 2.437 117 L HA 0.089 4.429 4.340 0.000 0.000 0.243 117 L C 0.690 177.594 176.870 0.056 0.000 1.346 117 L CA -0.002 54.855 54.840 0.028 0.000 1.233 117 L CB -0.274 41.775 42.059 -0.016 0.000 1.436 117 L HN 0.209 nan 8.230 nan 0.000 0.416 118 T N -0.196 114.394 114.554 0.059 0.000 2.802 118 T HA 0.207 4.557 4.350 0.000 0.000 0.305 118 T C -1.431 173.332 174.700 0.104 0.000 1.053 118 T CA -1.284 60.855 62.100 0.066 0.000 1.058 118 T CB 0.446 69.341 68.868 0.045 0.000 0.988 118 T HN 0.208 nan 8.240 nan 0.000 0.539 119 P HA -0.191 nan 4.420 nan 0.000 0.216 119 P C 1.519 178.861 177.300 0.069 0.000 1.154 119 P CA 1.736 64.884 63.100 0.080 0.000 0.865 119 P CB -0.041 31.680 31.700 0.036 0.000 0.789 120 E N -0.924 119.311 120.200 0.059 0.000 2.152 120 E HA -0.082 4.269 4.350 0.000 0.000 0.192 120 E C 1.646 178.291 176.600 0.076 0.000 0.983 120 E CA 0.922 57.353 56.400 0.051 0.000 0.818 120 E CB -0.987 28.733 29.700 0.035 0.000 0.758 120 E HN 0.006 nan 8.360 nan 0.000 0.467 121 V N 1.269 121.236 119.914 0.089 0.000 2.453 121 V HA -0.224 3.896 4.120 0.000 0.000 0.247 121 V C 2.414 178.603 176.094 0.158 0.000 1.048 121 V CA 2.063 64.419 62.300 0.093 0.000 1.049 121 V CB -0.864 30.994 31.823 0.058 0.000 0.672 121 V HN 0.474 nan 8.190 nan 0.000 0.457 122 H N 0.582 119.683 119.070 0.052 0.000 2.289 122 H HA -0.235 4.321 4.556 0.001 0.000 0.296 122 H C 2.275 177.654 175.328 0.086 0.000 1.091 122 H CA 1.684 57.774 56.048 0.069 0.000 1.274 122 H CB 0.056 29.853 29.762 0.057 0.000 1.364 122 H HN 0.406 nan 8.280 nan 0.000 0.490 123 A N 0.153 123.078 122.820 0.175 0.000 1.883 123 A HA -0.209 4.111 4.320 0.000 0.000 0.217 123 A C 2.597 180.264 177.584 0.139 0.000 1.186 123 A CA 2.010 54.100 52.037 0.088 0.000 0.624 123 A CB -0.857 18.158 19.000 0.024 0.000 0.822 123 A HN 0.540 nan 8.150 nan 0.000 0.444 124 S N -0.566 115.218 115.700 0.139 0.000 2.356 124 S HA -0.121 4.349 4.470 0.000 0.000 0.223 124 S C 1.821 176.549 174.600 0.214 0.000 1.032 124 S CA 1.416 59.702 58.200 0.143 0.000 1.005 124 S CB -0.430 62.832 63.200 0.103 0.000 0.867 124 S HN 0.391 nan 8.310 nan 0.000 0.449 125 L N 2.081 123.446 121.223 0.237 0.000 2.141 125 L HA -0.066 4.274 4.340 0.000 0.000 0.209 125 L C 1.892 178.984 176.870 0.370 0.000 1.094 125 L CA 1.665 56.703 54.840 0.329 0.000 0.763 125 L CB -0.801 41.418 42.059 0.267 0.000 0.908 125 L HN 0.223 nan 8.230 nan 0.000 0.437 126 D N -0.796 119.789 120.400 0.309 0.000 2.097 126 D HA -0.213 4.427 4.640 0.000 0.000 0.195 126 D C 2.113 178.533 176.300 0.200 0.000 0.989 126 D CA 1.469 55.628 54.000 0.265 0.000 0.827 126 D CB 0.087 41.042 40.800 0.260 0.000 0.966 126 D HN 0.232 nan 8.370 nan 0.000 0.456 127 K N -0.807 119.704 120.400 0.184 0.000 2.103 127 K HA -0.143 4.177 4.320 0.000 0.000 0.207 127 K C 2.086 178.784 176.600 0.163 0.000 1.048 127 K CA 0.981 57.353 56.287 0.142 0.000 0.930 127 K CB -0.351 32.224 32.500 0.125 0.000 0.716 127 K HN 0.240 nan 8.250 nan 0.000 0.444 128 F N 1.368 121.369 119.950 0.085 0.000 2.113 128 F HA -0.183 4.345 4.527 0.000 0.000 0.297 128 F C 1.953 177.787 175.800 0.056 0.000 1.103 128 F CA 1.066 59.109 58.000 0.072 0.000 1.248 128 F CB -0.375 38.694 39.000 0.115 0.000 0.999 128 F HN -0.296 nan 8.300 nan 0.000 0.475 129 V N 0.976 120.867 119.914 -0.038 0.000 2.427 129 V HA -0.284 3.836 4.120 0.000 0.000 0.248 129 V C 2.428 178.437 176.094 -0.142 0.000 1.051 129 V CA 1.927 64.132 62.300 -0.160 0.000 1.048 129 V CB -0.604 31.278 31.823 0.098 0.000 0.666 129 V HN 0.398 nan 8.190 nan 0.000 0.456 130 L N -0.186 121.010 121.223 -0.046 0.000 2.141 130 L HA -0.079 4.261 4.340 0.000 0.000 0.209 130 L C 2.646 179.456 176.870 -0.101 0.000 1.094 130 L CA 1.280 56.096 54.840 -0.041 0.000 0.763 130 L CB -0.743 41.322 42.059 0.011 0.000 0.908 130 L HN 0.346 nan 8.230 nan 0.000 0.437 131 A N -0.229 122.513 122.820 -0.130 0.000 1.930 131 A HA -0.104 4.216 4.320 0.000 0.000 0.217 131 A C 2.348 179.793 177.584 -0.231 0.000 1.175 131 A CA 1.362 53.310 52.037 -0.148 0.000 0.627 131 A CB -0.647 18.291 19.000 -0.103 0.000 0.815 131 A HN 0.163 nan 8.150 nan 0.000 0.443 132 V N -0.009 119.692 119.914 -0.354 0.000 2.295 132 V HA -0.192 3.928 4.120 0.000 0.000 0.246 132 V C 2.835 178.747 176.094 -0.303 0.000 1.049 132 V CA 2.030 64.111 62.300 -0.365 0.000 1.024 132 V CB -1.439 30.092 31.823 -0.486 0.000 0.648 132 V HN 0.597 nan 8.190 nan 0.000 0.447 133 G N -0.643 108.000 108.800 -0.262 0.000 2.422 133 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 133 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 133 G C 1.684 176.316 174.900 -0.446 0.000 1.146 133 G CA 1.560 46.447 45.100 -0.356 0.000 0.769 133 G HN 0.477 nan 8.290 nan 0.000 0.547 134 T N 0.772 115.168 114.554 -0.264 0.000 2.708 134 T HA -0.108 4.242 4.350 0.000 0.000 0.266 134 T C 2.546 177.118 174.700 -0.213 0.000 1.037 134 T CA 1.220 63.200 62.100 -0.201 0.000 1.146 134 T CB -0.284 68.509 68.868 -0.124 0.000 0.865 134 T HN 0.061 nan 8.240 nan 0.000 0.435 135 V N 1.601 121.386 119.914 -0.216 0.000 2.343 135 V HA -0.098 4.022 4.120 0.000 0.000 0.247 135 V C 2.380 178.333 176.094 -0.234 0.000 1.051 135 V CA 1.472 63.659 62.300 -0.189 0.000 1.036 135 V CB -0.621 31.102 31.823 -0.166 0.000 0.654 135 V HN 0.464 nan 8.190 nan 0.000 0.451 136 L N 0.492 121.503 121.223 -0.353 0.000 2.465 136 L HA -0.048 4.292 4.340 0.000 0.000 0.224 136 L C 1.966 178.557 176.870 -0.465 0.000 1.145 136 L CA 1.548 56.139 54.840 -0.415 0.000 0.834 136 L CB -0.660 41.051 42.059 -0.579 0.000 0.944 136 L HN 0.560 nan 8.230 nan 0.000 0.451 137 T N -4.926 109.365 114.554 -0.437 0.000 3.129 137 T HA 0.351 4.701 4.350 0.000 0.000 0.267 137 T C 1.583 176.254 174.700 -0.049 0.000 1.018 137 T CA 0.330 62.318 62.100 -0.187 0.000 0.903 137 T CB 0.648 69.480 68.868 -0.059 0.000 1.067 137 T HN 0.147 nan 8.240 nan 0.000 0.549 138 A N 2.413 125.156 122.820 -0.128 0.000 1.902 138 A HA 0.066 4.386 4.320 0.000 0.000 0.217 138 A C 1.165 178.734 177.584 -0.025 0.000 1.181 138 A CA 0.860 52.858 52.037 -0.066 0.000 0.623 138 A CB -0.200 18.749 19.000 -0.085 0.000 0.818 138 A HN 0.535 nan 8.150 nan 0.000 0.443 139 K N -1.116 119.228 120.400 -0.093 0.000 2.527 139 K HA 0.423 4.743 4.320 0.000 0.000 0.240 139 K C -0.911 175.614 176.600 -0.126 0.000 0.989 139 K CA -0.237 56.012 56.287 -0.063 0.000 0.985 139 K CB 0.972 33.431 32.500 -0.068 0.000 1.221 139 K HN 0.367 nan 8.250 nan 0.000 0.458 140 Y N 0.870 121.165 120.300 -0.008 0.000 2.479 140 Y HA 0.131 4.681 4.550 0.000 0.000 0.283 140 Y C 1.164 177.068 175.900 0.007 0.000 1.109 140 Y CA 0.190 58.293 58.100 0.006 0.000 1.239 140 Y CB 0.537 39.002 38.460 0.009 0.000 1.108 140 Y HN 0.276 nan 8.280 nan 0.000 0.548 141 R N 0.000 120.585 120.500 0.141 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.150 56.100 0.082 0.000 0.921 141 R CB 0.000 30.334 30.300 0.056 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535