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 2bne_1_B DATA FIRST_RESID 3 DATA SEQUENCE TNAKPVYKRI LLKLSGEALQ GTEXFGIDAS ILDRMAQEIK ELVELGIQVG DATA SEQUENCE VVIGGGNLFR GAGLAKAGMN RVVGDHMGML ATVMNGLAMR DALHRAYVNA DATA SEQUENCE RLMSAIPLNG VCDSYSWAEA ISLLRNNRVV ILSAGTGNPF FTTDSAACLR DATA SEQUENCE GIEIEANVVL KATKVDGVFT ADPAKDPTAT MYEQLTYSEV LEKELKVMDL DATA SEQUENCE AAFTLARDHK LPIRVFNMNK PGALRRVVMG EKEGTLITE 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.695 174.700 -0.008 0.000 1.109 3 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 3 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 4 N N -0.418 118.277 118.700 -0.008 0.000 2.887 4 N HA 0.122 4.862 4.740 -0.000 0.000 0.219 4 N C 1.486 176.988 175.510 -0.013 0.000 0.855 4 N CA 2.712 55.757 53.050 -0.009 0.000 1.164 4 N CB -1.940 36.542 38.487 -0.009 0.000 0.969 4 N HN 2.560 nan 8.380 nan 0.000 0.610 5 A N -0.065 122.747 122.820 -0.015 0.000 2.425 5 A HA 0.585 4.905 4.320 -0.000 0.000 0.242 5 A C 0.473 178.044 177.584 -0.021 0.000 1.077 5 A CA 0.929 52.954 52.037 -0.021 0.000 0.781 5 A CB 0.270 19.257 19.000 -0.022 0.000 1.020 5 A HN 0.843 nan 8.150 nan 0.000 0.494 6 K N 1.305 121.688 120.400 -0.029 0.000 2.443 6 K HA 0.532 4.852 4.320 -0.000 0.000 0.251 6 K C -2.786 173.789 176.600 -0.042 0.000 0.972 6 K CA -1.863 54.407 56.287 -0.028 0.000 0.833 6 K CB 1.690 34.176 32.500 -0.024 0.000 1.317 6 K HN 0.565 nan 8.250 nan 0.000 0.441 7 P HA -0.049 nan 4.420 nan 0.000 0.268 7 P C 0.610 177.849 177.300 -0.101 0.000 1.208 7 P CA -0.177 62.894 63.100 -0.048 0.000 0.777 7 P CB 0.674 32.373 31.700 -0.003 0.000 0.875 8 V N -1.522 118.261 119.914 -0.217 0.000 3.647 8 V HA 0.223 4.343 4.120 -0.000 0.000 0.279 8 V C -0.198 175.602 176.094 -0.489 0.000 1.314 8 V CA 0.517 62.581 62.300 -0.393 0.000 1.125 8 V CB -1.369 30.102 31.823 -0.586 0.000 0.907 8 V HN 0.288 nan 8.190 nan 0.000 0.434 9 Y N -0.150 120.145 120.300 -0.008 0.000 2.499 9 Y HA 0.735 5.285 4.550 -0.000 0.000 0.347 9 Y C 0.870 176.770 175.900 -0.000 0.000 0.987 9 Y CA -1.261 56.838 58.100 -0.002 0.000 1.044 9 Y CB 2.250 40.708 38.460 -0.004 0.000 1.245 9 Y HN -0.136 nan 8.280 nan 0.000 0.461 10 K N 1.131 121.641 120.400 0.184 0.000 2.313 10 K HA 0.251 4.571 4.320 -0.000 0.000 0.197 10 K C -0.214 176.434 176.600 0.080 0.000 1.061 10 K CA 0.580 56.927 56.287 0.099 0.000 0.980 10 K CB 0.627 33.169 32.500 0.071 0.000 0.888 10 K HN 0.655 nan 8.250 nan 0.000 0.502 11 R N 0.966 121.516 120.500 0.083 0.000 2.522 11 R HA 0.379 4.719 4.340 -0.000 0.000 0.283 11 R C -1.306 174.991 176.300 -0.004 0.000 1.074 11 R CA -0.674 55.449 56.100 0.038 0.000 0.925 11 R CB 0.845 31.163 30.300 0.031 0.000 1.205 11 R HN 0.243 nan 8.270 nan 0.000 0.436 12 I N 0.909 121.463 120.570 -0.027 0.000 3.002 12 I HA 0.533 4.703 4.170 -0.000 0.000 0.310 12 I C -1.591 174.500 176.117 -0.042 0.000 1.087 12 I CA -1.274 59.973 61.300 -0.088 0.000 1.017 12 I CB 2.305 40.231 38.000 -0.123 0.000 1.226 12 I HN 0.395 nan 8.210 nan 0.000 0.443 13 L N 5.270 126.465 121.223 -0.047 0.000 2.324 13 L HA 0.489 4.829 4.340 -0.000 0.000 0.274 13 L C -1.273 175.600 176.870 0.005 0.000 1.012 13 L CA -0.608 54.225 54.840 -0.011 0.000 0.859 13 L CB 1.241 43.296 42.059 -0.007 0.000 1.224 13 L HN 0.695 nan 8.230 nan 0.000 0.429 14 L N 6.071 127.309 121.223 0.024 0.000 2.260 14 L HA 0.381 4.721 4.340 -0.000 0.000 0.289 14 L C -0.102 176.801 176.870 0.055 0.000 1.057 14 L CA 0.235 55.114 54.840 0.065 0.000 0.811 14 L CB 0.547 42.652 42.059 0.076 0.000 1.184 14 L HN 0.488 nan 8.230 nan 0.000 0.429 15 K N 6.872 127.311 120.400 0.064 0.000 2.334 15 K HA 0.335 4.654 4.320 -0.000 0.000 0.265 15 K C -1.391 175.221 176.600 0.020 0.000 1.039 15 K CA -0.438 55.870 56.287 0.034 0.000 0.920 15 K CB 0.424 32.945 32.500 0.034 0.000 1.160 15 K HN 0.706 nan 8.250 nan 0.000 0.451 16 L N 3.458 124.685 121.223 0.007 0.000 2.261 16 L HA 0.213 4.553 4.340 -0.000 0.000 0.289 16 L C 0.386 177.239 176.870 -0.028 0.000 1.059 16 L CA -0.479 54.352 54.840 -0.015 0.000 0.816 16 L CB 1.249 43.304 42.059 -0.006 0.000 1.191 16 L HN 0.480 nan 8.230 nan 0.000 0.431 17 S N 1.793 117.465 115.700 -0.047 0.000 2.564 17 S HA 0.115 4.585 4.470 -0.000 0.000 0.278 17 S C 1.354 175.930 174.600 -0.042 0.000 1.333 17 S CA -0.073 58.103 58.200 -0.040 0.000 1.048 17 S CB 1.649 64.819 63.200 -0.051 0.000 0.900 17 S HN 0.849 nan 8.310 nan 0.000 0.505 18 G N 2.206 110.986 108.800 -0.033 0.000 2.440 18 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 18 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 18 G C 1.250 176.122 174.900 -0.047 0.000 1.154 18 G CA 1.104 46.179 45.100 -0.042 0.000 0.767 18 G HN 0.896 nan 8.290 nan 0.000 0.552 19 E N 0.902 121.078 120.200 -0.040 0.000 2.065 19 E HA -0.146 4.204 4.350 -0.000 0.000 0.201 19 E C 2.522 179.094 176.600 -0.046 0.000 1.016 19 E CA 1.337 57.713 56.400 -0.039 0.000 0.818 19 E CB -0.645 29.032 29.700 -0.038 0.000 0.749 19 E HN 0.342 nan 8.360 nan 0.000 0.453 20 A N 0.982 123.768 122.820 -0.056 0.000 2.178 20 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 20 A C 2.114 179.669 177.584 -0.049 0.000 1.157 20 A CA 0.858 52.860 52.037 -0.060 0.000 0.689 20 A CB -0.494 18.456 19.000 -0.083 0.000 0.787 20 A HN 0.303 nan 8.150 nan 0.000 0.465 21 L N -1.277 119.916 121.223 -0.049 0.000 2.567 21 L HA -0.013 4.327 4.340 -0.000 0.000 0.225 21 L C 2.438 179.278 176.870 -0.051 0.000 1.119 21 L CA 0.051 54.862 54.840 -0.050 0.000 0.871 21 L CB -0.248 41.776 42.059 -0.059 0.000 1.036 21 L HN 0.327 nan 8.230 nan 0.000 0.459 22 Q N 1.092 120.864 119.800 -0.046 0.000 1.994 22 Q HA -0.029 4.311 4.340 -0.000 0.000 0.198 22 Q C 1.294 177.281 176.000 -0.021 0.000 0.976 22 Q CA 1.204 56.987 55.803 -0.034 0.000 0.828 22 Q CB -0.399 28.328 28.738 -0.020 0.000 0.894 22 Q HN 0.488 nan 8.270 nan 0.000 0.432 23 G N 2.628 111.416 108.800 -0.021 0.000 2.372 23 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.290 23 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.290 23 G C -0.215 174.680 174.900 -0.008 0.000 0.965 23 G CA 0.691 45.782 45.100 -0.015 0.000 1.263 23 G HN 0.380 nan 8.290 nan 0.000 0.498 24 T N -1.474 113.076 114.554 -0.006 0.000 0.541 24 T HA -0.105 4.245 4.350 -0.000 0.000 0.774 24 T C 0.546 175.253 174.700 0.010 0.000 0.992 24 T CA 1.010 63.109 62.100 -0.001 0.000 4.077 24 T CB -0.470 68.396 68.868 -0.003 0.000 2.303 24 T HN 1.915 nan 8.240 nan 0.000 0.398 28 G N 1.787 110.359 108.800 -0.381 0.000 2.527 28 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.227 28 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.227 28 G C -1.457 173.300 174.900 -0.240 0.000 1.291 28 G CA -0.296 44.541 45.100 -0.439 0.000 0.904 28 G HN 0.932 nan 8.290 nan 0.000 0.577 29 I N 0.503 120.982 120.570 -0.153 0.000 2.646 29 I HA 0.402 4.572 4.170 -0.000 0.000 0.299 29 I C -0.932 175.150 176.117 -0.058 0.000 1.036 29 I CA -0.743 60.495 61.300 -0.103 0.000 1.074 29 I CB 2.132 40.071 38.000 -0.102 0.000 1.258 29 I HN 0.492 nan 8.210 nan 0.000 0.430 30 D N 4.012 124.385 120.400 -0.044 0.000 2.396 30 D HA 0.360 5.000 4.640 -0.000 0.000 0.225 30 D C 0.810 177.094 176.300 -0.026 0.000 1.121 30 D CA -0.171 53.812 54.000 -0.027 0.000 0.853 30 D CB 1.921 42.709 40.800 -0.020 0.000 1.043 30 D HN 0.678 nan 8.370 nan 0.000 0.500 31 A N 3.257 126.064 122.820 -0.022 0.000 1.892 31 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 31 A C 2.157 179.732 177.584 -0.015 0.000 1.188 31 A CA 2.399 54.424 52.037 -0.021 0.000 0.631 31 A CB -0.658 18.332 19.000 -0.016 0.000 0.822 31 A HN 0.646 nan 8.150 nan 0.000 0.447 32 S N -0.204 115.490 115.700 -0.009 0.000 2.419 32 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 32 S C 1.825 176.423 174.600 -0.003 0.000 1.016 32 S CA 1.439 59.637 58.200 -0.004 0.000 0.974 32 S CB -0.703 62.497 63.200 -0.001 0.000 0.786 32 S HN 0.511 nan 8.310 nan 0.000 0.492 33 I N 0.329 120.894 120.570 -0.007 0.000 2.286 33 I HA -0.060 4.110 4.170 -0.000 0.000 0.245 33 I C 2.305 178.419 176.117 -0.006 0.000 1.104 33 I CA 0.632 61.929 61.300 -0.005 0.000 1.397 33 I CB -0.324 37.669 38.000 -0.012 0.000 1.072 33 I HN 0.259 nan 8.210 nan 0.000 0.417 34 L N 0.655 121.870 121.223 -0.015 0.000 2.046 34 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 34 L C 2.009 178.871 176.870 -0.013 0.000 1.077 34 L CA 1.910 56.738 54.840 -0.019 0.000 0.747 34 L CB -0.881 41.159 42.059 -0.032 0.000 0.896 34 L HN 0.193 nan 8.230 nan 0.000 0.432 35 D N -1.283 119.110 120.400 -0.011 0.000 2.178 35 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 35 D C 2.351 178.654 176.300 0.006 0.000 0.980 35 D CA 0.682 54.679 54.000 -0.006 0.000 0.842 35 D CB -0.041 40.757 40.800 -0.003 0.000 0.948 35 D HN 0.185 nan 8.370 nan 0.000 0.472 36 R N -0.030 120.476 120.500 0.010 0.000 2.073 36 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 36 R C 1.903 178.219 176.300 0.027 0.000 1.120 36 R CA 0.607 56.720 56.100 0.021 0.000 0.967 36 R CB -0.038 30.276 30.300 0.023 0.000 0.862 36 R HN 0.090 nan 8.270 nan 0.000 0.436 37 M N 0.282 119.896 119.600 0.024 0.000 2.159 37 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 37 M C 2.353 178.669 176.300 0.027 0.000 1.063 37 M CA 1.474 56.794 55.300 0.033 0.000 1.110 37 M CB -1.202 31.413 32.600 0.026 0.000 1.374 37 M HN 0.166 nan 8.290 nan 0.000 0.411 38 A N -0.267 122.561 122.820 0.013 0.000 1.933 38 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 38 A C 2.160 179.759 177.584 0.024 0.000 1.175 38 A CA 1.232 53.276 52.037 0.010 0.000 0.628 38 A CB -0.464 18.532 19.000 -0.006 0.000 0.814 38 A HN 0.458 nan 8.150 nan 0.000 0.444 39 Q N -0.149 119.668 119.800 0.028 0.000 2.119 39 Q HA -0.143 4.197 4.340 -0.000 0.000 0.201 39 Q C 1.863 177.885 176.000 0.036 0.000 0.972 39 Q CA 1.602 57.426 55.803 0.036 0.000 0.847 39 Q CB -0.342 28.417 28.738 0.034 0.000 0.903 39 Q HN 0.809 nan 8.270 nan 0.000 0.433 40 E N 0.145 120.368 120.200 0.038 0.000 2.107 40 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 40 E C 2.100 178.722 176.600 0.037 0.000 0.982 40 E CA 0.520 56.944 56.400 0.039 0.000 0.809 40 E CB 0.012 29.743 29.700 0.052 0.000 0.756 40 E HN 0.319 nan 8.360 nan 0.000 0.459 41 I N 1.280 121.873 120.570 0.038 0.000 2.353 41 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 41 I C 2.591 178.728 176.117 0.034 0.000 1.119 41 I CA 0.862 62.184 61.300 0.035 0.000 1.417 41 I CB -0.156 37.863 38.000 0.033 0.000 1.078 41 I HN 0.022 nan 8.210 nan 0.000 0.421 42 K N 1.453 121.875 120.400 0.037 0.000 2.032 42 K HA -0.294 4.026 4.320 -0.000 0.000 0.209 42 K C 2.082 178.705 176.600 0.038 0.000 1.048 42 K CA 2.080 58.393 56.287 0.043 0.000 0.927 42 K CB -0.129 32.402 32.500 0.052 0.000 0.712 42 K HN 0.281 nan 8.250 nan 0.000 0.441 43 E N 0.517 120.737 120.200 0.033 0.000 2.085 43 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 43 E C 2.023 178.638 176.600 0.024 0.000 0.994 43 E CA 1.262 57.678 56.400 0.027 0.000 0.801 43 E CB -0.074 29.640 29.700 0.024 0.000 0.743 43 E HN 0.371 nan 8.360 nan 0.000 0.453 44 L N 0.197 121.435 121.223 0.025 0.000 2.056 44 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 44 L C 2.580 179.466 176.870 0.027 0.000 1.078 44 L CA 0.732 55.587 54.840 0.025 0.000 0.749 44 L CB -0.498 41.577 42.059 0.026 0.000 0.901 44 L HN 0.112 nan 8.230 nan 0.000 0.433 45 V N 0.280 120.211 119.914 0.029 0.000 2.287 45 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 45 V C 2.383 178.492 176.094 0.025 0.000 1.053 45 V CA 1.975 64.292 62.300 0.028 0.000 1.027 45 V CB -0.537 31.306 31.823 0.033 0.000 0.646 45 V HN 0.487 nan 8.190 nan 0.000 0.447 46 E N -0.089 120.126 120.200 0.026 0.000 2.153 46 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 46 E C 1.956 178.567 176.600 0.017 0.000 0.988 46 E CA 0.905 57.318 56.400 0.022 0.000 0.811 46 E CB -0.181 29.533 29.700 0.022 0.000 0.746 46 E HN 0.507 nan 8.360 nan 0.000 0.466 47 L N -0.110 121.123 121.223 0.018 0.000 2.610 47 L HA 0.058 4.398 4.340 -0.000 0.000 0.232 47 L C 1.365 178.245 176.870 0.017 0.000 1.149 47 L CA 0.415 55.264 54.840 0.015 0.000 0.872 47 L CB -0.180 41.888 42.059 0.015 0.000 0.992 47 L HN 0.341 nan 8.230 nan 0.000 0.447 48 G N 0.464 109.274 108.800 0.018 0.000 2.179 48 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 48 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 48 G C 0.285 175.200 174.900 0.024 0.000 0.977 48 G CA -0.203 44.907 45.100 0.018 0.000 0.641 48 G HN 0.304 nan 8.290 nan 0.000 0.533 49 I N 1.559 122.147 120.570 0.029 0.000 2.416 49 I HA 0.199 4.369 4.170 -0.000 0.000 0.288 49 I C 0.843 176.978 176.117 0.030 0.000 1.051 49 I CA -0.248 61.075 61.300 0.038 0.000 1.375 49 I CB 0.887 38.916 38.000 0.048 0.000 1.407 49 I HN 0.170 nan 8.210 nan 0.000 0.516 50 Q N 5.679 125.496 119.800 0.028 0.000 2.288 50 Q HA 0.392 4.732 4.340 -0.000 0.000 0.258 50 Q C -0.962 175.049 176.000 0.018 0.000 0.957 50 Q CA -0.437 55.378 55.803 0.018 0.000 0.919 50 Q CB 1.739 30.485 28.738 0.012 0.000 1.185 50 Q HN 0.435 nan 8.270 nan 0.000 0.408 51 V N 1.745 121.669 119.914 0.017 0.000 2.409 51 V HA 0.598 4.718 4.120 -0.000 0.000 0.291 51 V C 0.305 176.409 176.094 0.016 0.000 1.020 51 V CA -0.838 61.472 62.300 0.016 0.000 0.848 51 V CB 1.657 33.493 31.823 0.021 0.000 0.990 51 V HN 0.864 nan 8.190 nan 0.000 0.430 52 G N 3.166 111.975 108.800 0.015 0.000 2.372 52 G HA2 0.631 4.591 3.960 -0.000 0.000 0.323 52 G HA3 0.631 4.591 3.960 -0.000 0.000 0.323 52 G C -1.100 173.809 174.900 0.015 0.000 1.152 52 G CA -0.492 44.619 45.100 0.018 0.000 0.906 52 G HN 0.563 nan 8.290 nan 0.000 0.460 53 V N 2.625 122.547 119.914 0.012 0.000 2.444 53 V HA 0.385 4.505 4.120 -0.000 0.000 0.294 53 V C -0.252 175.840 176.094 -0.003 0.000 1.022 53 V CA -0.776 61.530 62.300 0.010 0.000 0.850 53 V CB 1.643 33.472 31.823 0.009 0.000 0.992 53 V HN 0.518 nan 8.190 nan 0.000 0.426 54 V N 6.457 126.368 119.914 -0.004 0.000 2.370 54 V HA 0.500 4.620 4.120 -0.000 0.000 0.283 54 V C -0.157 175.932 176.094 -0.010 0.000 1.023 54 V CA -0.361 61.929 62.300 -0.017 0.000 0.857 54 V CB 1.692 33.502 31.823 -0.020 0.000 0.985 54 V HN 0.772 nan 8.190 nan 0.000 0.443 55 I N 3.853 124.413 120.570 -0.016 0.000 2.460 55 I HA 0.773 4.943 4.170 -0.000 0.000 0.298 55 I C 0.921 177.030 176.117 -0.013 0.000 0.989 55 I CA -0.076 61.215 61.300 -0.015 0.000 1.173 55 I CB 1.646 39.633 38.000 -0.022 0.000 1.338 55 I HN 0.685 nan 8.210 nan 0.000 0.456 56 G N 3.250 112.042 108.800 -0.012 0.000 2.535 56 G HA2 0.459 4.419 3.960 -0.000 0.000 0.282 56 G HA3 0.459 4.419 3.960 -0.000 0.000 0.282 56 G C 0.416 175.311 174.900 -0.008 0.000 1.350 56 G CA 0.045 45.142 45.100 -0.005 0.000 1.039 56 G HN 0.890 nan 8.290 nan 0.000 0.509 57 G N -2.229 106.572 108.800 0.002 0.000 3.531 57 G HA2 0.306 4.266 3.960 -0.000 0.000 0.212 57 G HA3 0.306 4.266 3.960 -0.000 0.000 0.212 57 G C 1.256 176.160 174.900 0.007 0.000 1.146 57 G CA 1.095 46.198 45.100 0.005 0.000 0.916 57 G HN 1.061 nan 8.290 nan 0.000 0.637 58 G N 2.078 110.883 108.800 0.010 0.000 2.564 58 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 58 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 58 G C 1.410 176.299 174.900 -0.018 0.000 1.120 58 G CA 1.223 46.331 45.100 0.012 0.000 0.752 58 G HN 0.545 nan 8.290 nan 0.000 0.558 59 N N 0.093 118.760 118.700 -0.056 0.000 2.461 59 N HA 0.068 4.808 4.740 -0.000 0.000 0.188 59 N C 1.506 176.904 175.510 -0.187 0.000 1.134 59 N CA 0.439 53.437 53.050 -0.087 0.000 0.878 59 N CB 0.050 38.473 38.487 -0.107 0.000 0.972 59 N HN 0.428 nan 8.380 nan 0.000 0.456 60 L N -2.034 119.061 121.223 -0.214 0.000 2.775 60 L HA 0.440 4.780 4.340 -0.000 0.000 0.175 60 L C -0.385 176.157 176.870 -0.548 0.000 1.110 60 L CA 0.168 54.735 54.840 -0.455 0.000 0.862 60 L CB 0.187 42.026 42.059 -0.366 0.000 1.381 60 L HN -0.150 nan 8.230 nan 0.000 0.499 61 F N -0.181 119.797 119.950 0.048 0.000 2.591 61 F HA 0.528 5.055 4.527 -0.000 0.000 0.309 61 F C -0.450 175.371 175.800 0.034 0.000 1.098 61 F CA -0.641 57.395 58.000 0.060 0.000 0.937 61 F CB 1.997 41.028 39.000 0.051 0.000 1.250 61 F HN -0.223 nan 8.300 nan 0.000 0.447 62 R N 0.882 121.525 120.500 0.240 0.000 2.451 62 R HA 0.361 4.701 4.340 -0.000 0.000 0.307 62 R C 0.891 177.261 176.300 0.117 0.000 0.965 62 R CA -0.569 55.612 56.100 0.135 0.000 0.865 62 R CB 1.790 32.143 30.300 0.089 0.000 1.174 62 R HN 0.939 nan 8.270 nan 0.000 0.455 63 G N 2.082 110.926 108.800 0.073 0.000 2.529 63 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.219 63 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.219 63 G C 1.377 176.294 174.900 0.028 0.000 1.177 63 G CA 1.247 46.361 45.100 0.023 0.000 0.773 63 G HN 0.658 nan 8.290 nan 0.000 0.573 64 A N 0.836 123.680 122.820 0.040 0.000 1.892 64 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 64 A C 2.766 180.377 177.584 0.045 0.000 1.188 64 A CA 2.453 54.517 52.037 0.045 0.000 0.631 64 A CB -1.262 17.766 19.000 0.048 0.000 0.822 64 A HN 0.711 nan 8.150 nan 0.000 0.447 65 G N -0.442 108.392 108.800 0.056 0.000 2.440 65 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 65 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 65 G C 1.548 176.486 174.900 0.064 0.000 1.154 65 G CA 1.076 46.212 45.100 0.060 0.000 0.767 65 G HN 0.455 nan 8.290 nan 0.000 0.552 66 L N 0.572 121.840 121.223 0.075 0.000 2.141 66 L HA 0.024 4.364 4.340 -0.000 0.000 0.209 66 L C 3.370 180.257 176.870 0.028 0.000 1.094 66 L CA 0.813 55.690 54.840 0.061 0.000 0.763 66 L CB -0.322 41.765 42.059 0.046 0.000 0.908 66 L HN 0.297 nan 8.230 nan 0.000 0.437 67 A N 0.327 123.160 122.820 0.022 0.000 1.902 67 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 67 A C 2.311 179.907 177.584 0.021 0.000 1.181 67 A CA 1.591 53.638 52.037 0.017 0.000 0.623 67 A CB -0.336 18.680 19.000 0.026 0.000 0.818 67 A HN 0.308 nan 8.150 nan 0.000 0.443 68 K N -0.221 120.194 120.400 0.026 0.000 2.152 68 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 68 K C 1.996 178.607 176.600 0.018 0.000 1.048 68 K CA 1.124 57.424 56.287 0.022 0.000 0.933 68 K CB -0.319 32.194 32.500 0.022 0.000 0.721 68 K HN 0.447 nan 8.250 nan 0.000 0.447 69 A N 0.188 123.022 122.820 0.022 0.000 2.209 69 A HA 0.090 4.410 4.320 -0.000 0.000 0.212 69 A C 1.555 179.147 177.584 0.013 0.000 1.158 69 A CA 1.297 53.345 52.037 0.019 0.000 0.742 69 A CB -0.250 18.767 19.000 0.028 0.000 0.790 69 A HN 0.476 nan 8.150 nan 0.000 0.472 70 G N -2.138 106.668 108.800 0.011 0.000 2.284 70 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.201 70 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.201 70 G C 0.299 175.199 174.900 0.000 0.000 0.998 70 G CA 0.078 45.181 45.100 0.006 0.000 0.651 70 G HN 0.486 nan 8.290 nan 0.000 0.489 71 M N 1.707 121.305 119.600 -0.004 0.000 2.240 71 M HA 0.353 4.833 4.480 -0.000 0.000 0.333 71 M C 0.075 176.361 176.300 -0.023 0.000 1.110 71 M CA -0.367 54.922 55.300 -0.019 0.000 1.173 71 M CB 0.218 32.800 32.600 -0.030 0.000 1.458 71 M HN 0.143 nan 8.290 nan 0.000 0.458 72 N N 2.712 121.390 118.700 -0.036 0.000 2.454 72 N HA -0.047 4.693 4.740 -0.000 0.000 0.260 72 N C 0.541 176.010 175.510 -0.068 0.000 1.218 72 N CA 0.120 53.146 53.050 -0.039 0.000 0.904 72 N CB 0.895 39.351 38.487 -0.051 0.000 1.065 72 N HN 0.563 nan 8.380 nan 0.000 0.462 73 R N 2.987 123.465 120.500 -0.037 0.000 2.103 73 R HA -0.111 4.229 4.340 -0.000 0.000 0.242 73 R C 1.426 177.583 176.300 -0.238 0.000 1.142 73 R CA 1.454 57.513 56.100 -0.070 0.000 0.960 73 R CB -0.822 29.518 30.300 0.067 0.000 0.858 73 R HN 0.495 nan 8.270 nan 0.000 0.439 74 V N -0.391 119.348 119.914 -0.292 0.000 2.343 74 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 74 V C 2.304 178.015 176.094 -0.638 0.000 1.051 74 V CA 1.826 63.822 62.300 -0.506 0.000 1.036 74 V CB -0.388 31.199 31.823 -0.394 0.000 0.654 74 V HN 0.199 nan 8.190 nan 0.000 0.451 75 V N 0.891 120.555 119.914 -0.417 0.000 2.515 75 V HA -0.122 3.998 4.120 -0.000 0.000 0.250 75 V C 2.597 178.567 176.094 -0.206 0.000 1.058 75 V CA 1.929 64.040 62.300 -0.315 0.000 1.064 75 V CB -1.329 30.397 31.823 -0.162 0.000 0.675 75 V HN 0.604 nan 8.190 nan 0.000 0.461 76 G N -0.305 108.387 108.800 -0.179 0.000 2.418 76 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 76 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 76 G C 1.246 176.089 174.900 -0.095 0.000 1.158 76 G CA 0.925 45.954 45.100 -0.118 0.000 0.771 76 G HN 0.482 nan 8.290 nan 0.000 0.545 77 D N -0.105 120.208 120.400 -0.145 0.000 2.178 77 D HA -0.023 4.617 4.640 -0.000 0.000 0.202 77 D C 2.055 178.376 176.300 0.034 0.000 0.974 77 D CA 0.633 54.584 54.000 -0.082 0.000 0.841 77 D CB -0.358 40.334 40.800 -0.181 0.000 0.953 77 D HN 0.531 nan 8.370 nan 0.000 0.478 78 H N -0.412 118.595 119.070 -0.105 0.000 2.387 78 H HA 0.006 4.562 4.556 -0.000 0.000 0.299 78 H C 2.151 177.428 175.328 -0.085 0.000 1.090 78 H CA 0.577 56.574 56.048 -0.085 0.000 1.332 78 H CB 0.161 29.872 29.762 -0.085 0.000 1.386 78 H HN 0.081 nan 8.280 nan 0.000 0.516 79 M N -0.116 119.488 119.600 0.006 0.000 2.132 79 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 79 M C 2.750 179.041 176.300 -0.015 0.000 1.065 79 M CA 1.413 56.647 55.300 -0.111 0.000 1.122 79 M CB -0.185 32.212 32.600 -0.338 0.000 1.365 79 M HN 0.351 nan 8.290 nan 0.000 0.411 80 G N 0.165 108.988 108.800 0.038 0.000 2.446 80 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 80 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 80 G C 1.523 176.467 174.900 0.074 0.000 1.168 80 G CA 0.802 45.964 45.100 0.103 0.000 0.771 80 G HN 0.343 nan 8.290 nan 0.000 0.551 81 M N -0.125 119.504 119.600 0.048 0.000 2.117 81 M HA 0.060 4.540 4.480 -0.000 0.000 0.262 81 M C 2.593 178.902 176.300 0.015 0.000 1.065 81 M CA 1.000 56.316 55.300 0.025 0.000 1.114 81 M CB -0.357 32.249 32.600 0.010 0.000 1.361 81 M HN 0.150 nan 8.290 nan 0.000 0.408 82 L N -0.332 120.900 121.223 0.014 0.000 2.083 82 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 82 L C 2.783 179.674 176.870 0.034 0.000 1.083 82 L CA 1.086 55.931 54.840 0.009 0.000 0.752 82 L CB -0.834 41.224 42.059 -0.003 0.000 0.899 82 L HN 0.311 nan 8.230 nan 0.000 0.433 83 A N 0.169 123.035 122.820 0.077 0.000 1.933 83 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 83 A C 2.415 180.016 177.584 0.027 0.000 1.175 83 A CA 2.255 54.348 52.037 0.094 0.000 0.628 83 A CB -0.890 18.217 19.000 0.178 0.000 0.814 83 A HN 0.544 nan 8.150 nan 0.000 0.444 84 T N -2.919 111.647 114.554 0.021 0.000 2.867 84 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 84 T C 1.626 176.319 174.700 -0.012 0.000 1.057 84 T CA 1.418 63.517 62.100 -0.002 0.000 1.136 84 T CB -0.601 68.266 68.868 -0.001 0.000 0.874 84 T HN 0.074 nan 8.240 nan 0.000 0.466 85 V N 1.499 121.408 119.914 -0.008 0.000 2.515 85 V HA -0.057 4.063 4.120 -0.000 0.000 0.250 85 V C 2.745 178.827 176.094 -0.019 0.000 1.058 85 V CA 1.731 64.023 62.300 -0.014 0.000 1.064 85 V CB -0.707 31.109 31.823 -0.011 0.000 0.675 85 V HN 0.497 nan 8.190 nan 0.000 0.461 86 M N -0.104 119.486 119.600 -0.016 0.000 2.132 86 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 86 M C 2.126 178.399 176.300 -0.046 0.000 1.065 86 M CA 1.555 56.839 55.300 -0.028 0.000 1.122 86 M CB -0.583 32.002 32.600 -0.025 0.000 1.365 86 M HN 0.352 nan 8.290 nan 0.000 0.411 87 N N 0.635 119.306 118.700 -0.048 0.000 2.142 87 N HA -0.069 4.671 4.740 -0.000 0.000 0.186 87 N C 1.858 177.337 175.510 -0.051 0.000 1.023 87 N CA 1.631 54.648 53.050 -0.056 0.000 0.852 87 N CB -0.736 37.719 38.487 -0.053 0.000 0.998 87 N HN 0.418 nan 8.380 nan 0.000 0.424 88 G N 1.257 110.031 108.800 -0.042 0.000 2.442 88 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 88 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 88 G C 1.568 176.432 174.900 -0.060 0.000 1.141 88 G CA 0.379 45.452 45.100 -0.045 0.000 0.763 88 G HN 0.149 nan 8.290 nan 0.000 0.554 89 L N 1.236 122.427 121.223 -0.054 0.000 2.017 89 L HA 0.134 4.474 4.340 -0.000 0.000 0.208 89 L C 3.222 180.046 176.870 -0.077 0.000 1.073 89 L CA 1.858 56.661 54.840 -0.061 0.000 0.745 89 L CB -0.983 41.050 42.059 -0.042 0.000 0.894 89 L HN 0.272 nan 8.230 nan 0.000 0.432 90 A N -1.485 121.294 122.820 -0.068 0.000 1.902 90 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 90 A C 2.287 179.822 177.584 -0.081 0.000 1.181 90 A CA 2.099 54.094 52.037 -0.070 0.000 0.623 90 A CB -0.587 18.375 19.000 -0.064 0.000 0.818 90 A HN 0.429 nan 8.150 nan 0.000 0.443 91 M N -0.179 119.373 119.600 -0.079 0.000 2.086 91 M HA -0.084 4.396 4.480 -0.000 0.000 0.261 91 M C 2.093 178.320 176.300 -0.121 0.000 1.067 91 M CA 1.924 57.177 55.300 -0.079 0.000 1.116 91 M CB -0.578 31.986 32.600 -0.059 0.000 1.348 91 M HN 0.455 nan 8.290 nan 0.000 0.407 92 R N -0.431 119.972 120.500 -0.162 0.000 2.083 92 R HA -0.217 4.123 4.340 -0.000 0.000 0.237 92 R C 1.881 177.926 176.300 -0.425 0.000 1.137 92 R CA 2.332 58.252 56.100 -0.300 0.000 0.951 92 R CB -0.750 29.365 30.300 -0.309 0.000 0.851 92 R HN 0.492 nan 8.270 nan 0.000 0.434 93 D N -0.290 119.945 120.400 -0.275 0.000 2.123 93 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 93 D C 1.728 177.951 176.300 -0.129 0.000 0.992 93 D CA 1.699 55.586 54.000 -0.189 0.000 0.833 93 D CB -0.066 40.677 40.800 -0.094 0.000 0.954 93 D HN 0.397 nan 8.370 nan 0.000 0.455 94 A N -0.196 122.558 122.820 -0.110 0.000 1.940 94 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 94 A C 2.029 179.568 177.584 -0.075 0.000 1.176 94 A CA 0.928 52.919 52.037 -0.077 0.000 0.631 94 A CB -0.601 18.365 19.000 -0.058 0.000 0.814 94 A HN 0.300 nan 8.150 nan 0.000 0.446 95 L N -0.597 120.569 121.223 -0.095 0.000 2.056 95 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 95 L C 2.276 179.154 176.870 0.013 0.000 1.078 95 L CA 2.008 56.820 54.840 -0.048 0.000 0.749 95 L CB -1.581 40.440 42.059 -0.063 0.000 0.901 95 L HN 0.578 nan 8.230 nan 0.000 0.433 96 H N -1.149 117.862 119.070 -0.098 0.000 2.353 96 H HA -0.083 4.473 4.556 -0.000 0.000 0.300 96 H C 2.126 177.273 175.328 -0.302 0.000 1.090 96 H CA 0.829 56.792 56.048 -0.142 0.000 1.327 96 H CB 0.186 29.887 29.762 -0.101 0.000 1.383 96 H HN 0.235 nan 8.280 nan 0.000 0.508 97 R N 0.411 120.822 120.500 -0.148 0.000 2.237 97 R HA 0.012 4.352 4.340 -0.000 0.000 0.219 97 R C 1.728 177.740 176.300 -0.480 0.000 1.080 97 R CA 0.631 56.534 56.100 -0.329 0.000 0.995 97 R CB 0.237 30.442 30.300 -0.159 0.000 0.875 97 R HN 0.213 nan 8.270 nan 0.000 0.462 98 A N -0.389 122.265 122.820 -0.278 0.000 2.345 98 A HA 0.084 4.404 4.320 -0.000 0.000 0.225 98 A C -0.488 177.098 177.584 0.004 0.000 1.243 98 A CA -0.372 51.602 52.037 -0.106 0.000 0.875 98 A CB -0.104 18.891 19.000 -0.007 0.000 0.929 98 A HN 0.430 nan 8.150 nan 0.000 0.502 99 Y N -2.533 117.797 120.300 0.050 0.000 3.305 99 Y HA -0.172 4.378 4.550 -0.000 0.000 0.209 99 Y C -0.169 175.755 175.900 0.041 0.000 1.354 99 Y CA 0.229 58.350 58.100 0.036 0.000 1.392 99 Y CB -2.535 35.936 38.460 0.018 0.000 1.446 99 Y HN 0.100 nan 8.280 nan 0.000 0.553 100 V N 0.732 120.714 119.914 0.114 0.000 2.448 100 V HA 0.278 4.398 4.120 -0.000 0.000 0.295 100 V C 0.354 176.527 176.094 0.133 0.000 1.025 100 V CA -1.376 60.989 62.300 0.108 0.000 0.859 100 V CB 1.925 33.796 31.823 0.079 0.000 0.988 100 V HN 0.365 nan 8.190 nan 0.000 0.431 101 N N 3.064 121.822 118.700 0.096 0.000 2.452 101 N HA 0.530 5.270 4.740 -0.000 0.000 0.266 101 N C -0.219 175.365 175.510 0.123 0.000 1.209 101 N CA 0.187 53.290 53.050 0.088 0.000 0.929 101 N CB 0.795 39.309 38.487 0.045 0.000 1.063 101 N HN 0.938 nan 8.380 nan 0.000 0.472 102 A N 2.375 125.325 122.820 0.217 0.000 2.549 102 A HA 0.676 4.996 4.320 -0.000 0.000 0.297 102 A C -0.949 176.751 177.584 0.193 0.000 1.061 102 A CA -0.863 51.269 52.037 0.158 0.000 0.690 102 A CB 1.515 20.551 19.000 0.062 0.000 1.287 102 A HN 0.456 nan 8.150 nan 0.000 0.402 103 R N 0.516 121.067 120.500 0.085 0.000 2.670 103 R HA 0.577 4.917 4.340 -0.000 0.000 0.289 103 R C -1.712 174.606 176.300 0.031 0.000 0.965 103 R CA -0.800 55.340 56.100 0.067 0.000 0.899 103 R CB 1.798 32.128 30.300 0.050 0.000 1.173 103 R HN 0.660 nan 8.270 nan 0.000 0.456 104 L N 3.307 124.544 121.223 0.023 0.000 2.287 104 L HA 0.526 4.866 4.340 -0.000 0.000 0.287 104 L C -0.747 176.144 176.870 0.035 0.000 1.022 104 L CA 0.058 54.905 54.840 0.011 0.000 0.814 104 L CB 1.079 43.130 42.059 -0.014 0.000 1.217 104 L HN 0.561 nan 8.230 nan 0.000 0.420 105 M N 3.359 122.993 119.600 0.058 0.000 2.508 105 M HA 0.504 4.984 4.480 -0.000 0.000 0.327 105 M C -0.371 175.979 176.300 0.083 0.000 1.160 105 M CA -0.461 54.898 55.300 0.099 0.000 0.980 105 M CB 2.184 34.902 32.600 0.197 0.000 1.693 105 M HN 0.657 nan 8.290 nan 0.000 0.452 106 S N 0.302 116.055 115.700 0.089 0.000 2.521 106 S HA 0.648 5.118 4.470 -0.000 0.000 0.295 106 S C 0.504 175.147 174.600 0.073 0.000 1.098 106 S CA -0.329 57.900 58.200 0.048 0.000 0.999 106 S CB 1.724 64.936 63.200 0.019 0.000 1.034 106 S HN 0.778 nan 8.310 nan 0.000 0.483 107 A N 4.189 127.020 122.820 0.019 0.000 1.972 107 A HA 0.127 4.447 4.320 -0.000 0.000 0.219 107 A C 1.024 178.617 177.584 0.015 0.000 1.169 107 A CA 1.205 53.252 52.037 0.017 0.000 0.635 107 A CB -0.768 18.195 19.000 -0.061 0.000 0.810 107 A HN 0.987 nan 8.150 nan 0.000 0.446 108 I N -1.814 118.747 120.570 -0.015 0.000 2.355 108 I HA 0.402 4.572 4.170 -0.000 0.000 0.288 108 I C -2.777 173.329 176.117 -0.019 0.000 0.999 108 I CA -2.860 58.419 61.300 -0.035 0.000 1.163 108 I CB 1.739 39.687 38.000 -0.087 0.000 1.316 108 I HN -0.094 nan 8.210 nan 0.000 0.454 109 P HA -0.012 nan 4.420 nan 0.000 0.260 109 P C -0.372 176.920 177.300 -0.013 0.000 1.172 109 P CA 0.334 63.432 63.100 -0.003 0.000 0.760 109 P CB 0.845 32.543 31.700 -0.004 0.000 0.773 110 L N 2.049 123.268 121.223 -0.007 0.000 3.313 110 L HA 0.197 4.537 4.340 -0.000 0.000 0.320 110 L C 0.468 177.337 176.870 -0.003 0.000 1.304 110 L CA -0.690 54.144 54.840 -0.009 0.000 0.920 110 L CB -0.192 41.861 42.059 -0.010 0.000 1.357 110 L HN 0.240 nan 8.230 nan 0.000 0.602 111 N N 2.107 120.806 118.700 -0.001 0.000 1.990 111 N HA -0.092 4.648 4.740 -0.000 0.000 0.291 111 N C 1.261 176.772 175.510 0.001 0.000 1.249 111 N CA 1.666 54.717 53.050 0.001 0.000 0.808 111 N CB 0.697 39.183 38.487 -0.001 0.000 1.040 111 N HN 0.581 nan 8.380 nan 0.000 0.484 112 G N -0.088 108.715 108.800 0.004 0.000 2.611 112 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.208 112 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.208 112 G C 0.807 175.711 174.900 0.007 0.000 1.201 112 G CA 0.238 45.341 45.100 0.004 0.000 0.739 112 G HN 0.436 nan 8.290 nan 0.000 0.528 113 V N 1.192 121.109 119.914 0.005 0.000 2.725 113 V HA 0.299 4.419 4.120 -0.000 0.000 0.247 113 V C 1.443 177.543 176.094 0.009 0.000 1.058 113 V CA 1.630 63.934 62.300 0.006 0.000 1.080 113 V CB -0.095 31.729 31.823 0.001 0.000 0.713 113 V HN 1.648 nan 8.190 nan 0.000 0.465 114 C N -2.805 116.501 119.300 0.010 0.000 3.292 114 C HA 0.554 5.014 4.460 -0.000 0.000 0.338 114 C C -1.073 173.927 174.990 0.018 0.000 1.323 114 C CA -1.392 57.635 59.018 0.015 0.000 1.232 114 C CB 0.803 28.549 27.740 0.011 0.000 1.517 114 C HN 0.206 nan 8.230 nan 0.000 0.470 115 D N 1.516 121.930 120.400 0.024 0.000 2.368 115 D HA 0.419 5.059 4.640 -0.000 0.000 0.240 115 D C 0.148 176.469 176.300 0.035 0.000 1.169 115 D CA 0.699 54.713 54.000 0.024 0.000 0.906 115 D CB 1.225 42.039 40.800 0.024 0.000 1.187 115 D HN 0.764 nan 8.370 nan 0.000 0.435 116 S N 0.935 116.652 115.700 0.028 0.000 2.513 116 S HA 0.151 4.621 4.470 -0.000 0.000 0.276 116 S C -0.672 173.968 174.600 0.067 0.000 1.254 116 S CA -0.680 57.547 58.200 0.045 0.000 1.053 116 S CB 0.018 63.230 63.200 0.021 0.000 0.958 116 S HN 0.327 nan 8.310 nan 0.000 0.491 117 Y N 4.588 124.890 120.300 0.003 0.000 2.810 117 Y HA 0.292 4.842 4.550 -0.000 0.000 0.332 117 Y C 0.203 176.122 175.900 0.033 0.000 1.243 117 Y CA 0.628 58.737 58.100 0.015 0.000 1.537 117 Y CB 0.253 38.722 38.460 0.016 0.000 1.265 117 Y HN 0.529 nan 8.280 nan 0.000 0.572 118 S N 6.864 122.088 115.700 -0.793 0.000 2.736 118 S HA 0.107 4.577 4.470 -0.000 0.000 0.285 118 S C 0.045 174.236 174.600 -0.681 0.000 1.163 118 S CA -0.816 57.001 58.200 -0.638 0.000 1.025 118 S CB -0.155 62.893 63.200 -0.253 0.000 1.030 118 S HN 0.929 nan 8.310 nan 0.000 0.486 119 W N 5.990 126.836 121.300 -0.757 0.000 2.315 119 W HA -0.159 4.501 4.660 0.000 0.000 0.323 119 W C 2.024 178.441 176.519 -0.169 0.000 1.233 119 W CA 2.818 59.961 57.345 -0.336 0.000 1.267 119 W CB -0.723 28.655 29.460 -0.137 0.000 1.160 119 W HN 0.839 nan 8.180 nan 0.000 0.474 120 A N -0.001 122.703 122.820 -0.194 0.000 1.883 120 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 120 A C 1.864 179.229 177.584 -0.366 0.000 1.186 120 A CA 2.311 54.099 52.037 -0.415 0.000 0.624 120 A CB -1.158 17.797 19.000 -0.076 0.000 0.822 120 A HN 0.400 nan 8.150 nan 0.000 0.444 121 E N 0.060 120.115 120.200 -0.241 0.000 2.051 121 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 121 E C 2.130 178.614 176.600 -0.193 0.000 0.991 121 E CA 1.626 57.917 56.400 -0.182 0.000 0.799 121 E CB -0.570 29.048 29.700 -0.136 0.000 0.748 121 E HN 0.476 nan 8.360 nan 0.000 0.449 122 A N 0.880 123.569 122.820 -0.218 0.000 1.892 122 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 122 A C 2.199 179.666 177.584 -0.193 0.000 1.188 122 A CA 1.770 53.726 52.037 -0.136 0.000 0.631 122 A CB -0.722 18.266 19.000 -0.020 0.000 0.822 122 A HN 0.336 nan 8.150 nan 0.000 0.447 123 I N -0.354 119.990 120.570 -0.376 0.000 2.226 123 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 123 I C 2.730 178.708 176.117 -0.231 0.000 1.100 123 I CA 1.880 62.965 61.300 -0.357 0.000 1.374 123 I CB -1.457 36.179 38.000 -0.606 0.000 1.057 123 I HN 0.405 nan 8.210 nan 0.000 0.413 124 S N 0.733 116.295 115.700 -0.231 0.000 2.368 124 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 124 S C 2.143 176.684 174.600 -0.098 0.000 1.030 124 S CA 1.102 59.213 58.200 -0.147 0.000 0.999 124 S CB -0.157 62.962 63.200 -0.134 0.000 0.844 124 S HN 0.343 nan 8.310 nan 0.000 0.459 125 L N 0.861 122.030 121.223 -0.090 0.000 2.027 125 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 125 L C 2.426 179.273 176.870 -0.039 0.000 1.074 125 L CA 1.090 55.900 54.840 -0.051 0.000 0.745 125 L CB -0.523 41.515 42.059 -0.035 0.000 0.898 125 L HN 0.330 nan 8.230 nan 0.000 0.433 126 L N -0.569 120.625 121.223 -0.049 0.000 2.042 126 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 126 L C 2.789 179.641 176.870 -0.030 0.000 1.076 126 L CA 1.366 56.187 54.840 -0.032 0.000 0.749 126 L CB -0.532 41.505 42.059 -0.037 0.000 0.893 126 L HN 0.222 nan 8.230 nan 0.000 0.432 127 R N -0.108 120.363 120.500 -0.048 0.000 2.152 127 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 127 R C 1.335 177.620 176.300 -0.026 0.000 1.117 127 R CA 1.176 57.254 56.100 -0.037 0.000 0.981 127 R CB -0.455 29.814 30.300 -0.052 0.000 0.870 127 R HN 0.491 nan 8.270 nan 0.000 0.451 128 N N 1.028 119.711 118.700 -0.027 0.000 2.313 128 N HA 0.030 4.770 4.740 -0.000 0.000 0.207 128 N C -0.624 174.882 175.510 -0.007 0.000 1.141 128 N CA -0.241 52.798 53.050 -0.018 0.000 0.830 128 N CB 0.277 38.751 38.487 -0.021 0.000 1.008 128 N HN 0.165 nan 8.380 nan 0.000 0.481 129 N N 0.848 119.545 118.700 -0.004 0.000 2.754 129 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 129 N C -0.832 174.686 175.510 0.013 0.000 1.093 129 N CA 0.868 53.922 53.050 0.006 0.000 0.699 129 N CB -0.808 37.685 38.487 0.010 0.000 1.016 129 N HN 0.264 nan 8.380 nan 0.000 0.552 130 R N -0.040 120.466 120.500 0.010 0.000 2.407 130 R HA 0.502 4.842 4.340 -0.000 0.000 0.303 130 R C -0.010 176.303 176.300 0.023 0.000 0.981 130 R CA -0.586 55.527 56.100 0.021 0.000 0.905 130 R CB 1.243 31.553 30.300 0.017 0.000 1.099 130 R HN -0.039 nan 8.270 nan 0.000 0.459 131 V N 4.301 124.235 119.914 0.033 0.000 2.508 131 V HA 0.166 4.286 4.120 -0.000 0.000 0.281 131 V C -0.145 175.965 176.094 0.026 0.000 1.041 131 V CA -0.336 61.981 62.300 0.027 0.000 1.016 131 V CB 1.294 33.134 31.823 0.028 0.000 0.984 131 V HN 0.405 nan 8.190 nan 0.000 0.478 132 V N 7.143 127.071 119.914 0.024 0.000 2.370 132 V HA 0.448 4.568 4.120 -0.000 0.000 0.283 132 V C 0.009 176.119 176.094 0.026 0.000 1.023 132 V CA -0.396 61.922 62.300 0.031 0.000 0.857 132 V CB 1.486 33.334 31.823 0.040 0.000 0.985 132 V HN 0.636 nan 8.190 nan 0.000 0.443 133 I N 5.996 126.578 120.570 0.019 0.000 2.321 133 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 133 I C -0.912 175.212 176.117 0.012 0.000 0.998 133 I CA -0.638 60.664 61.300 0.005 0.000 1.227 133 I CB 1.447 39.437 38.000 -0.017 0.000 1.368 133 I HN 0.271 nan 8.210 nan 0.000 0.466 134 L N 6.607 127.825 121.223 -0.007 0.000 2.262 134 L HA 0.396 4.736 4.340 -0.000 0.000 0.288 134 L C 0.423 177.264 176.870 -0.050 0.000 1.035 134 L CA -0.101 54.716 54.840 -0.038 0.000 0.820 134 L CB 0.764 42.758 42.059 -0.109 0.000 1.204 134 L HN 0.669 nan 8.230 nan 0.000 0.424 135 S N 1.305 116.982 115.700 -0.037 0.000 2.704 135 S HA 0.854 5.324 4.470 -0.000 0.000 0.305 135 S C 0.689 175.264 174.600 -0.042 0.000 1.107 135 S CA -0.153 58.027 58.200 -0.034 0.000 0.993 135 S CB 2.055 65.243 63.200 -0.020 0.000 1.110 135 S HN 1.309 nan 8.310 nan 0.000 0.534 136 A N -0.347 122.454 122.820 -0.032 0.000 2.952 136 A HA 0.101 4.421 4.320 -0.000 0.000 0.252 136 A C 1.870 179.426 177.584 -0.046 0.000 1.323 136 A CA 1.233 53.250 52.037 -0.033 0.000 0.957 136 A CB -2.442 16.535 19.000 -0.039 0.000 1.130 136 A HN 2.887 nan 8.150 nan 0.000 0.799 137 G N -0.966 107.804 108.800 -0.050 0.000 2.698 137 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.337 137 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.337 137 G C 1.709 176.544 174.900 -0.108 0.000 1.286 137 G CA 2.799 47.864 45.100 -0.059 0.000 1.000 137 G HN 2.343 nan 8.290 nan 0.000 0.547 138 T N -1.370 113.123 114.554 -0.103 0.000 3.113 138 T HA 0.412 4.762 4.350 -0.000 0.000 0.256 138 T C 2.461 177.065 174.700 -0.160 0.000 1.131 138 T CA 1.658 63.652 62.100 -0.176 0.000 1.074 138 T CB 0.070 68.759 68.868 -0.298 0.000 0.944 138 T HN 2.738 nan 8.240 nan 0.000 0.516 139 G N 1.289 110.027 108.800 -0.105 0.000 2.199 139 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.254 139 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.254 139 G C -0.061 174.798 174.900 -0.069 0.000 0.982 139 G CA 0.000 45.051 45.100 -0.082 0.000 0.632 139 G HN 0.640 nan 8.290 nan 0.000 0.529 140 N N 1.414 120.059 118.700 -0.092 0.000 2.370 140 N HA 0.570 5.310 4.740 -0.000 0.000 0.303 140 N C -2.473 173.089 175.510 0.087 0.000 1.103 140 N CA -1.226 51.807 53.050 -0.028 0.000 0.848 140 N CB 2.499 40.902 38.487 -0.141 0.000 1.235 140 N HN 0.165 nan 8.380 nan 0.000 0.496 141 P HA 0.250 nan 4.420 nan 0.000 0.274 141 P C -0.369 176.966 177.300 0.058 0.000 1.256 141 P CA -0.058 62.950 63.100 -0.153 0.000 0.795 141 P CB 0.576 31.936 31.700 -0.566 0.000 1.038 142 F N -4.726 115.337 119.950 0.189 0.000 2.840 142 F HA -0.205 4.322 4.527 -0.000 0.000 0.310 142 F C 0.018 175.776 175.800 -0.070 0.000 0.688 142 F CA 0.730 58.773 58.000 0.071 0.000 1.286 142 F CB -2.743 36.283 39.000 0.043 0.000 1.612 142 F HN 0.094 nan 8.300 nan 0.000 0.335 143 F N -0.890 119.133 119.950 0.121 0.000 2.640 143 F HA 0.719 5.246 4.527 -0.000 0.000 0.324 143 F C 0.660 176.492 175.800 0.053 0.000 1.077 143 F CA -0.611 57.441 58.000 0.087 0.000 0.965 143 F CB 1.565 40.606 39.000 0.068 0.000 1.351 143 F HN -0.124 nan 8.300 nan 0.000 0.487 144 T N -4.002 110.692 114.554 0.234 0.000 2.940 144 T HA 0.339 4.689 4.350 -0.000 0.000 0.288 144 T C 0.781 175.556 174.700 0.126 0.000 1.045 144 T CA 0.018 62.200 62.100 0.137 0.000 1.018 144 T CB 1.304 70.227 68.868 0.091 0.000 1.151 144 T HN 0.714 nan 8.240 nan 0.000 0.529 145 T N -1.868 112.732 114.554 0.077 0.000 2.962 145 T HA -0.058 4.292 4.350 -0.000 0.000 0.270 145 T C 1.166 175.899 174.700 0.055 0.000 1.088 145 T CA 1.010 63.141 62.100 0.050 0.000 1.127 145 T CB -0.603 68.281 68.868 0.027 0.000 0.883 145 T HN 0.567 nan 8.240 nan 0.000 0.493 146 D N 1.414 121.857 120.400 0.071 0.000 2.144 146 D HA -0.019 4.621 4.640 -0.000 0.000 0.199 146 D C 2.371 178.729 176.300 0.097 0.000 0.984 146 D CA 0.948 54.995 54.000 0.079 0.000 0.834 146 D CB -0.317 40.535 40.800 0.087 0.000 0.955 146 D HN 0.388 nan 8.370 nan 0.000 0.465 147 S N 0.014 115.792 115.700 0.129 0.000 2.383 147 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 147 S C 2.038 176.691 174.600 0.088 0.000 1.026 147 S CA 0.905 59.202 58.200 0.162 0.000 0.981 147 S CB -0.028 63.370 63.200 0.329 0.000 0.818 147 S HN 0.347 nan 8.310 nan 0.000 0.472 148 A N 1.561 124.412 122.820 0.052 0.000 1.898 148 A HA 0.128 4.448 4.320 -0.000 0.000 0.216 148 A C 2.332 179.900 177.584 -0.027 0.000 1.181 148 A CA 1.636 53.659 52.037 -0.023 0.000 0.620 148 A CB -1.030 17.944 19.000 -0.043 0.000 0.819 148 A HN 0.501 nan 8.150 nan 0.000 0.442 149 A N -0.951 121.872 122.820 0.004 0.000 1.902 149 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 149 A C 2.313 179.902 177.584 0.009 0.000 1.181 149 A CA 1.782 53.823 52.037 0.007 0.000 0.623 149 A CB -1.231 17.787 19.000 0.029 0.000 0.818 149 A HN 0.600 nan 8.150 nan 0.000 0.443 150 C N -1.549 117.766 119.300 0.025 0.000 2.466 150 C HA 0.024 4.484 4.460 -0.000 0.000 0.278 150 C C 2.539 177.516 174.990 -0.023 0.000 1.288 150 C CA 0.932 59.960 59.018 0.016 0.000 1.722 150 C CB -1.344 26.422 27.740 0.043 0.000 2.017 150 C HN 0.689 nan 8.230 nan 0.000 0.488 151 L N 1.302 122.508 121.223 -0.028 0.000 1.994 151 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 151 L C 2.641 179.476 176.870 -0.059 0.000 1.071 151 L CA 1.960 56.761 54.840 -0.064 0.000 0.745 151 L CB -0.612 41.405 42.059 -0.070 0.000 0.892 151 L HN 0.157 nan 8.230 nan 0.000 0.431 152 R N 0.061 120.526 120.500 -0.058 0.000 2.092 152 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 152 R C 2.225 178.534 176.300 0.017 0.000 1.119 152 R CA 1.094 57.173 56.100 -0.035 0.000 0.970 152 R CB -1.638 28.607 30.300 -0.093 0.000 0.864 152 R HN 0.575 nan 8.270 nan 0.000 0.440 153 G N 1.200 109.998 108.800 -0.003 0.000 2.418 153 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 153 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 153 G C 1.617 176.523 174.900 0.011 0.000 1.158 153 G CA 0.525 45.629 45.100 0.007 0.000 0.771 153 G HN 0.242 nan 8.290 nan 0.000 0.545 154 I N 0.272 120.825 120.570 -0.029 0.000 2.252 154 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 154 I C 2.741 178.856 176.117 -0.002 0.000 1.102 154 I CA 1.037 62.295 61.300 -0.069 0.000 1.385 154 I CB -0.225 37.626 38.000 -0.250 0.000 1.064 154 I HN 0.223 nan 8.210 nan 0.000 0.414 155 E N 1.000 121.224 120.200 0.039 0.000 2.058 155 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 155 E C 2.047 178.874 176.600 0.378 0.000 0.997 155 E CA 1.681 58.184 56.400 0.172 0.000 0.801 155 E CB -0.149 29.692 29.700 0.236 0.000 0.746 155 E HN 0.635 nan 8.360 nan 0.000 0.450 156 I N -1.562 119.162 120.570 0.257 0.000 3.735 156 I HA 0.110 4.280 4.170 -0.000 0.000 0.310 156 I C -0.418 175.779 176.117 0.133 0.000 1.270 156 I CA 0.195 61.612 61.300 0.195 0.000 1.207 156 I CB -0.138 37.925 38.000 0.105 0.000 1.013 156 I HN -0.041 nan 8.210 nan 0.000 0.452 157 E N 1.222 121.500 120.200 0.130 0.000 2.320 157 E HA -0.202 4.148 4.350 -0.000 0.000 0.234 157 E C 0.448 177.085 176.600 0.061 0.000 1.183 157 E CA 0.184 56.640 56.400 0.093 0.000 0.713 157 E CB -1.179 28.587 29.700 0.111 0.000 1.226 157 E HN 0.774 nan 8.360 nan 0.000 0.382 158 A N 0.314 123.159 122.820 0.042 0.000 2.425 158 A HA 0.200 4.520 4.320 -0.000 0.000 0.242 158 A C 0.875 178.463 177.584 0.007 0.000 1.077 158 A CA 0.440 52.484 52.037 0.013 0.000 0.781 158 A CB 0.262 19.256 19.000 -0.011 0.000 1.020 158 A HN 0.431 nan 8.150 nan 0.000 0.494 159 N N -0.913 117.782 118.700 -0.008 0.000 2.457 159 N HA 0.201 4.941 4.740 -0.000 0.000 0.180 159 N C -0.098 175.367 175.510 -0.075 0.000 1.050 159 N CA 1.003 54.067 53.050 0.023 0.000 0.906 159 N CB 0.392 38.968 38.487 0.149 0.000 0.968 159 N HN 0.467 nan 8.380 nan 0.000 0.445 160 V N -0.537 119.256 119.914 -0.201 0.000 3.234 160 V HA 0.264 4.384 4.120 -0.000 0.000 0.280 160 V C -1.781 174.207 176.094 -0.177 0.000 1.580 160 V CA -0.876 61.280 62.300 -0.240 0.000 1.032 160 V CB 1.867 33.331 31.823 -0.599 0.000 1.203 160 V HN -0.344 nan 8.190 nan 0.000 0.459 161 V N 5.935 125.800 119.914 -0.082 0.000 2.370 161 V HA 0.517 4.637 4.120 -0.000 0.000 0.283 161 V C -0.172 175.926 176.094 0.008 0.000 1.023 161 V CA -0.445 61.842 62.300 -0.021 0.000 0.857 161 V CB 1.399 33.239 31.823 0.029 0.000 0.985 161 V HN 0.652 nan 8.190 nan 0.000 0.443 162 L N 5.440 126.687 121.223 0.040 0.000 2.264 162 L HA 0.497 4.837 4.340 -0.000 0.000 0.287 162 L C 0.313 177.328 176.870 0.242 0.000 1.039 162 L CA -0.325 54.613 54.840 0.163 0.000 0.829 162 L CB 1.009 43.159 42.059 0.152 0.000 1.211 162 L HN 0.545 nan 8.230 nan 0.000 0.427 163 K N 3.409 123.936 120.400 0.212 0.000 2.273 163 K HA 0.484 4.804 4.320 -0.000 0.000 0.287 163 K C -0.230 176.322 176.600 -0.079 0.000 1.089 163 K CA -0.356 55.986 56.287 0.092 0.000 0.909 163 K CB 0.970 33.514 32.500 0.074 0.000 1.123 163 K HN 0.674 nan 8.250 nan 0.000 0.473 164 A N 3.732 126.429 122.820 -0.205 0.000 2.309 164 A HA 0.339 4.659 4.320 -0.000 0.000 0.290 164 A C 0.218 177.572 177.584 -0.383 0.000 1.206 164 A CA -0.325 51.312 52.037 -0.666 0.000 0.850 164 A CB 0.468 19.232 19.000 -0.392 0.000 1.118 164 A HN 0.864 nan 8.150 nan 0.000 0.523 165 T N -0.344 113.960 114.554 -0.416 0.000 2.604 165 T HA 0.499 4.848 4.350 -0.000 0.000 0.267 165 T C 0.437 175.026 174.700 -0.185 0.000 0.923 165 T CA -0.487 61.486 62.100 -0.211 0.000 1.077 165 T CB 0.989 69.781 68.868 -0.128 0.000 1.392 165 T HN 0.389 nan 8.240 nan 0.000 0.531 166 K N 0.242 120.573 120.400 -0.115 0.000 2.358 166 K HA 0.399 4.719 4.320 -0.000 0.000 0.200 166 K C 0.201 176.754 176.600 -0.078 0.000 1.030 166 K CA -0.091 56.141 56.287 -0.091 0.000 1.097 166 K CB 0.757 33.211 32.500 -0.077 0.000 0.862 166 K HN 0.541 nan 8.250 nan 0.000 0.534 167 V N -2.079 117.797 119.914 -0.063 0.000 2.715 167 V HA 0.283 4.403 4.120 -0.000 0.000 0.310 167 V C 0.569 176.726 176.094 0.105 0.000 1.054 167 V CA -0.869 61.416 62.300 -0.026 0.000 0.928 167 V CB 1.949 33.714 31.823 -0.097 0.000 1.007 167 V HN -0.029 nan 8.190 nan 0.000 0.437 168 D N 2.376 122.906 120.400 0.218 0.000 2.315 168 D HA 0.103 4.743 4.640 -0.000 0.000 0.211 168 D C 0.847 177.292 176.300 0.242 0.000 0.977 168 D CA 2.184 56.327 54.000 0.239 0.000 0.894 168 D CB 0.398 41.351 40.800 0.255 0.000 0.910 168 D HN 1.056 nan 8.370 nan 0.000 0.490 169 G N -1.069 107.927 108.800 0.327 0.000 2.364 169 G HA2 0.191 4.151 3.960 -0.000 0.000 0.286 169 G HA3 0.191 4.151 3.960 -0.000 0.000 0.286 169 G C -1.503 173.561 174.900 0.274 0.000 1.241 169 G CA -0.596 44.633 45.100 0.214 0.000 0.887 169 G HN -0.056 nan 8.290 nan 0.000 0.484 170 V N 1.871 121.883 119.914 0.163 0.000 2.356 170 V HA 0.437 4.557 4.120 -0.000 0.000 0.258 170 V C -0.269 175.933 176.094 0.179 0.000 1.065 170 V CA -0.106 62.306 62.300 0.187 0.000 0.935 170 V CB -0.524 31.376 31.823 0.130 0.000 1.061 170 V HN 0.392 nan 8.190 nan 0.000 0.484 171 F N 2.559 122.551 119.950 0.069 0.000 2.368 171 F HA 0.262 4.789 4.527 -0.000 0.000 0.308 171 F C 1.999 177.847 175.800 0.080 0.000 1.198 171 F CA -0.087 57.939 58.000 0.043 0.000 1.130 171 F CB 0.904 39.906 39.000 0.003 0.000 1.300 171 F HN 0.517 nan 8.300 nan 0.000 0.537 172 T N -1.213 113.467 114.554 0.211 0.000 3.113 172 T HA 0.578 4.928 4.350 -0.000 0.000 0.256 172 T C 0.154 174.940 174.700 0.143 0.000 1.131 172 T CA 0.460 62.662 62.100 0.170 0.000 1.074 172 T CB -0.366 68.547 68.868 0.075 0.000 0.944 172 T HN 0.749 nan 8.240 nan 0.000 0.516 173 A N 0.633 123.555 122.820 0.169 0.000 2.571 173 A HA 0.428 4.748 4.320 -0.000 0.000 0.296 173 A C -1.370 176.249 177.584 0.059 0.000 1.005 173 A CA -0.870 51.224 52.037 0.094 0.000 0.682 173 A CB 0.142 19.178 19.000 0.061 0.000 1.292 173 A HN 0.099 nan 8.150 nan 0.000 0.420 174 D N 2.592 122.993 120.400 0.002 0.000 2.536 174 D HA 0.016 4.656 4.640 -0.000 0.000 0.260 174 D C -0.832 175.391 176.300 -0.128 0.000 1.270 174 D CA -0.305 53.655 54.000 -0.067 0.000 0.934 174 D CB 0.804 41.574 40.800 -0.051 0.000 1.129 174 D HN 0.238 nan 8.370 nan 0.000 0.533 175 P HA -0.142 nan 4.420 nan 0.000 0.221 175 P C 0.699 177.870 177.300 -0.215 0.000 1.145 175 P CA 0.812 63.692 63.100 -0.367 0.000 0.795 175 P CB 0.185 31.351 31.700 -0.891 0.000 0.775 176 A N -0.709 122.007 122.820 -0.173 0.000 2.275 176 A HA 0.089 4.409 4.320 -0.000 0.000 0.212 176 A C 1.834 179.373 177.584 -0.074 0.000 1.201 176 A CA 0.453 52.422 52.037 -0.113 0.000 0.843 176 A CB -0.359 18.580 19.000 -0.102 0.000 0.873 176 A HN 0.172 nan 8.150 nan 0.000 0.492 177 K N -1.182 119.178 120.400 -0.068 0.000 2.544 177 K HA 0.107 4.427 4.320 -0.000 0.000 0.213 177 K C -0.743 175.838 176.600 -0.031 0.000 1.392 177 K CA -0.067 56.194 56.287 -0.043 0.000 0.980 177 K CB 0.853 33.331 32.500 -0.036 0.000 1.177 177 K HN 0.224 nan 8.250 nan 0.000 0.570 178 D N 1.841 122.221 120.400 -0.033 0.000 2.481 178 D HA 0.153 4.793 4.640 -0.000 0.000 0.246 178 D C -2.061 174.233 176.300 -0.010 0.000 1.109 178 D CA -2.047 51.945 54.000 -0.013 0.000 0.845 178 D CB 2.149 42.949 40.800 0.001 0.000 1.160 178 D HN -0.141 nan 8.370 nan 0.000 0.534 179 P HA -0.041 nan 4.420 nan 0.000 0.237 179 P C 1.008 178.319 177.300 0.018 0.000 1.178 179 P CA 0.601 63.702 63.100 0.002 0.000 0.766 179 P CB 0.122 31.821 31.700 -0.001 0.000 0.876 180 T N -3.424 111.143 114.554 0.022 0.000 3.100 180 T HA 0.304 4.654 4.350 -0.000 0.000 0.253 180 T C 1.083 175.815 174.700 0.053 0.000 1.118 180 T CA -0.019 62.097 62.100 0.027 0.000 1.058 180 T CB -0.718 68.162 68.868 0.019 0.000 0.953 180 T HN 0.102 nan 8.240 nan 0.000 0.515 181 A N 2.434 125.304 122.820 0.084 0.000 2.580 181 A HA 0.446 4.766 4.320 -0.000 0.000 0.244 181 A C 0.785 178.548 177.584 0.298 0.000 1.045 181 A CA 0.402 52.558 52.037 0.197 0.000 0.761 181 A CB -0.539 18.548 19.000 0.145 0.000 0.962 181 A HN 0.803 nan 8.150 nan 0.000 0.512 182 T N 0.801 115.478 114.554 0.205 0.000 2.933 182 T HA 0.634 4.984 4.350 -0.000 0.000 0.305 182 T C -0.455 173.883 174.700 -0.604 0.000 1.092 182 T CA -0.530 61.477 62.100 -0.154 0.000 1.008 182 T CB 1.227 69.960 68.868 -0.224 0.000 1.102 182 T HN 1.138 nan 8.240 nan 0.000 0.469 183 M N 1.316 120.245 119.600 -1.119 0.000 2.578 183 M HA 0.786 5.266 4.480 -0.000 0.000 0.321 183 M C -1.547 174.380 176.300 -0.621 0.000 1.182 183 M CA -0.993 53.684 55.300 -1.038 0.000 0.965 183 M CB 1.207 32.893 32.600 -1.524 0.000 1.694 183 M HN 0.601 nan 8.290 nan 0.000 0.461 184 Y N 0.195 120.342 120.300 -0.255 0.000 2.432 184 Y HA 0.367 4.917 4.550 0.000 0.000 0.322 184 Y C 0.777 176.607 175.900 -0.117 0.000 1.246 184 Y CA -0.436 57.577 58.100 -0.145 0.000 1.268 184 Y CB 1.014 39.420 38.460 -0.091 0.000 1.276 184 Y HN 0.765 nan 8.280 nan 0.000 0.499 185 E N 0.093 120.345 120.200 0.086 0.000 2.431 185 E HA 0.106 4.456 4.350 -0.000 0.000 0.200 185 E C -0.609 176.023 176.600 0.054 0.000 0.995 185 E CA 0.274 56.700 56.400 0.043 0.000 0.915 185 E CB 0.642 30.352 29.700 0.018 0.000 0.930 185 E HN 0.599 nan 8.360 nan 0.000 0.496 186 Q N 0.538 120.379 119.800 0.068 0.000 2.340 186 Q HA 0.599 4.939 4.340 -0.000 0.000 0.276 186 Q C -1.425 174.564 176.000 -0.017 0.000 1.048 186 Q CA -0.310 55.508 55.803 0.024 0.000 0.832 186 Q CB 2.738 31.486 28.738 0.016 0.000 1.373 186 Q HN -0.044 nan 8.270 nan 0.000 0.409 187 L N 0.387 121.575 121.223 -0.060 0.000 2.622 187 L HA 0.655 4.995 4.340 -0.000 0.000 0.258 187 L C -0.621 176.179 176.870 -0.116 0.000 0.996 187 L CA -0.931 53.840 54.840 -0.116 0.000 0.858 187 L CB 2.626 44.590 42.059 -0.159 0.000 1.449 187 L HN 0.768 nan 8.230 nan 0.000 0.411 188 T N -3.738 110.758 114.554 -0.097 0.000 2.950 188 T HA 0.435 4.785 4.350 -0.000 0.000 0.288 188 T C 0.860 175.558 174.700 -0.005 0.000 1.035 188 T CA -0.478 61.559 62.100 -0.106 0.000 1.028 188 T CB 0.948 69.808 68.868 -0.013 0.000 1.109 188 T HN 0.421 nan 8.240 nan 0.000 0.514 189 Y N 0.622 121.020 120.300 0.162 0.000 2.193 189 Y HA -0.144 4.406 4.550 0.000 0.000 0.285 189 Y C 3.191 179.300 175.900 0.348 0.000 1.166 189 Y CA 1.639 59.948 58.100 0.349 0.000 1.181 189 Y CB -0.702 37.729 38.460 -0.047 0.000 0.976 189 Y HN 0.615 nan 8.280 nan 0.000 0.520 190 S N -0.058 115.818 115.700 0.294 0.000 2.343 190 S HA -0.211 4.259 4.470 -0.000 0.000 0.219 190 S C 1.811 176.462 174.600 0.085 0.000 1.033 190 S CA 1.475 59.777 58.200 0.169 0.000 1.014 190 S CB -0.362 62.901 63.200 0.105 0.000 0.915 190 S HN 0.499 nan 8.310 nan 0.000 0.435 191 E N 0.535 120.751 120.200 0.026 0.000 2.171 191 E HA -0.123 4.227 4.350 -0.000 0.000 0.197 191 E C 1.656 178.189 176.600 -0.111 0.000 0.997 191 E CA 1.085 57.446 56.400 -0.065 0.000 0.810 191 E CB -0.186 29.439 29.700 -0.126 0.000 0.738 191 E HN 0.252 nan 8.360 nan 0.000 0.467 192 V N 0.976 120.845 119.914 -0.074 0.000 3.510 192 V HA -0.114 4.006 4.120 -0.000 0.000 0.270 192 V C 1.639 177.609 176.094 -0.206 0.000 1.201 192 V CA 0.968 63.144 62.300 -0.205 0.000 1.166 192 V CB -0.284 31.327 31.823 -0.353 0.000 0.825 192 V HN 0.255 nan 8.190 nan 0.000 0.484 193 L N -0.413 120.772 121.223 -0.063 0.000 2.577 193 L HA 0.114 4.454 4.340 -0.000 0.000 0.225 193 L C 2.510 179.365 176.870 -0.026 0.000 1.053 193 L CA 0.610 55.433 54.840 -0.028 0.000 0.866 193 L CB -0.153 41.948 42.059 0.070 0.000 1.132 193 L HN 0.392 nan 8.230 nan 0.000 0.486 194 E N 0.933 121.119 120.200 -0.024 0.000 2.086 194 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 194 E C 1.478 178.058 176.600 -0.033 0.000 0.975 194 E CA 0.659 57.047 56.400 -0.020 0.000 0.813 194 E CB -0.108 29.584 29.700 -0.014 0.000 0.768 194 E HN 0.298 nan 8.360 nan 0.000 0.457 195 K N 0.768 121.130 120.400 -0.063 0.000 2.525 195 K HA 0.008 4.328 4.320 -0.000 0.000 0.192 195 K C -0.251 176.318 176.600 -0.051 0.000 1.029 195 K CA 0.358 56.608 56.287 -0.061 0.000 1.029 195 K CB 0.042 32.458 32.500 -0.141 0.000 0.814 195 K HN 0.167 nan 8.250 nan 0.000 0.503 196 E N 1.036 121.198 120.200 -0.065 0.000 2.325 196 E HA -0.238 4.112 4.350 -0.000 0.000 0.232 196 E C -0.635 175.922 176.600 -0.071 0.000 1.276 196 E CA 0.158 56.518 56.400 -0.066 0.000 0.717 196 E CB -1.593 28.087 29.700 -0.034 0.000 1.192 196 E HN 0.374 nan 8.360 nan 0.000 0.380 197 L N 0.605 121.766 121.223 -0.104 0.000 2.464 197 L HA 0.140 4.480 4.340 -0.000 0.000 0.264 197 L C 0.789 177.597 176.870 -0.103 0.000 1.199 197 L CA -0.108 54.688 54.840 -0.073 0.000 0.818 197 L CB 0.247 42.243 42.059 -0.105 0.000 1.102 197 L HN 0.015 nan 8.230 nan 0.000 0.473 198 K N 1.044 121.423 120.400 -0.035 0.000 2.234 198 K HA 0.470 4.790 4.320 -0.000 0.000 0.277 198 K C -0.407 176.179 176.600 -0.024 0.000 1.038 198 K CA -0.649 55.614 56.287 -0.039 0.000 0.888 198 K CB 1.684 34.186 32.500 0.004 0.000 1.091 198 K HN 0.297 nan 8.250 nan 0.000 0.467 199 V N 1.934 121.815 119.914 -0.057 0.000 3.177 199 V HA 0.338 4.458 4.120 -0.000 0.000 0.219 199 V C 0.199 176.320 176.094 0.046 0.000 1.344 199 V CA 0.334 62.638 62.300 0.007 0.000 1.324 199 V CB -0.127 31.700 31.823 0.006 0.000 1.165 199 V HN 0.848 nan 8.190 nan 0.000 0.510 200 M N 0.201 119.824 119.600 0.038 0.000 2.924 200 M HA 0.401 4.881 4.480 -0.000 0.000 0.271 200 M C -1.878 174.455 176.300 0.054 0.000 1.280 200 M CA -0.788 54.560 55.300 0.080 0.000 0.813 200 M CB 1.651 34.349 32.600 0.163 0.000 1.658 200 M HN 0.312 nan 8.290 nan 0.000 0.467 201 D N 0.727 121.167 120.400 0.066 0.000 2.424 201 D HA 0.176 4.816 4.640 -0.000 0.000 0.244 201 D C 0.865 177.214 176.300 0.081 0.000 1.134 201 D CA -0.450 53.576 54.000 0.043 0.000 0.881 201 D CB 1.049 41.864 40.800 0.026 0.000 1.191 201 D HN 0.682 nan 8.370 nan 0.000 0.445 202 L N 2.246 123.500 121.223 0.051 0.000 2.089 202 L HA -0.322 4.018 4.340 -0.000 0.000 0.213 202 L C 2.213 179.167 176.870 0.140 0.000 1.079 202 L CA 2.004 56.905 54.840 0.102 0.000 0.758 202 L CB -0.404 41.684 42.059 0.049 0.000 0.891 202 L HN 0.693 nan 8.230 nan 0.000 0.433 203 A N -0.345 122.519 122.820 0.074 0.000 1.883 203 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 203 A C 2.408 180.072 177.584 0.133 0.000 1.186 203 A CA 2.021 54.100 52.037 0.071 0.000 0.624 203 A CB -0.984 18.002 19.000 -0.024 0.000 0.822 203 A HN 0.626 nan 8.150 nan 0.000 0.444 204 A N -1.185 121.728 122.820 0.155 0.000 1.832 204 A HA 0.049 4.369 4.320 -0.000 0.000 0.214 204 A C 2.012 179.706 177.584 0.184 0.000 1.200 204 A CA 1.511 53.649 52.037 0.168 0.000 0.610 204 A CB -0.993 18.107 19.000 0.167 0.000 0.842 204 A HN 0.642 nan 8.150 nan 0.000 0.444 205 F N 1.654 121.651 119.950 0.079 0.000 2.063 205 F HA -0.304 4.223 4.527 0.000 0.000 0.297 205 F C 2.562 178.405 175.800 0.072 0.000 1.099 205 F CA 2.670 60.733 58.000 0.104 0.000 1.220 205 F CB -0.901 38.161 39.000 0.103 0.000 0.972 205 F HN 0.263 nan 8.300 nan 0.000 0.487 206 T N 1.123 115.772 114.554 0.158 0.000 2.699 206 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 206 T C 1.819 176.478 174.700 -0.067 0.000 1.036 206 T CA 1.606 63.717 62.100 0.018 0.000 1.147 206 T CB -0.740 68.178 68.868 0.084 0.000 0.862 206 T HN 0.266 nan 8.240 nan 0.000 0.446 207 L N 1.437 122.665 121.223 0.009 0.000 2.017 207 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 207 L C 2.658 179.525 176.870 -0.005 0.000 1.073 207 L CA 1.995 56.858 54.840 0.038 0.000 0.745 207 L CB -1.118 40.974 42.059 0.055 0.000 0.894 207 L HN 0.241 nan 8.230 nan 0.000 0.432 208 A N -0.556 122.214 122.820 -0.082 0.000 1.933 208 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 208 A C 2.531 179.897 177.584 -0.363 0.000 1.175 208 A CA 1.847 53.813 52.037 -0.118 0.000 0.628 208 A CB -0.635 18.336 19.000 -0.048 0.000 0.814 208 A HN 0.537 nan 8.150 nan 0.000 0.444 209 R N -0.210 119.876 120.500 -0.690 0.000 2.061 209 R HA -0.137 4.203 4.340 -0.000 0.000 0.230 209 R C 1.391 177.315 176.300 -0.627 0.000 1.140 209 R CA 1.674 57.038 56.100 -1.226 0.000 0.940 209 R CB -0.427 29.232 30.300 -1.068 0.000 0.839 209 R HN 0.408 nan 8.270 nan 0.000 0.429 210 D N -0.233 119.958 120.400 -0.349 0.000 2.271 210 D HA -0.171 4.469 4.640 -0.000 0.000 0.207 210 D C 0.975 177.058 176.300 -0.361 0.000 0.983 210 D CA 1.436 55.268 54.000 -0.280 0.000 0.878 210 D CB -0.121 40.563 40.800 -0.193 0.000 0.920 210 D HN 0.513 nan 8.370 nan 0.000 0.479 211 H N -0.447 118.510 119.070 -0.189 0.000 2.594 211 H HA 0.228 4.784 4.556 -0.000 0.000 0.279 211 H C 0.004 175.271 175.328 -0.102 0.000 1.042 211 H CA -0.193 55.786 56.048 -0.114 0.000 1.177 211 H CB 0.447 30.164 29.762 -0.075 0.000 1.524 211 H HN -0.102 nan 8.280 nan 0.000 0.537 212 K N 0.557 120.894 120.400 -0.104 0.000 3.096 212 K HA -0.176 4.144 4.320 -0.000 0.000 0.266 212 K C -0.734 175.919 176.600 0.089 0.000 1.043 212 K CA 0.119 56.392 56.287 -0.024 0.000 0.758 212 K CB -1.365 31.145 32.500 0.017 0.000 1.260 212 K HN 0.374 nan 8.250 nan 0.000 0.481 213 L N 2.211 123.482 121.223 0.080 0.000 2.283 213 L HA 0.250 4.590 4.340 -0.000 0.000 0.287 213 L C -1.690 175.290 176.870 0.182 0.000 1.073 213 L CA -1.923 52.979 54.840 0.104 0.000 0.822 213 L CB 0.631 42.724 42.059 0.056 0.000 1.186 213 L HN -0.056 nan 8.230 nan 0.000 0.436 214 P HA 0.175 nan 4.420 nan 0.000 0.271 214 P C -0.908 176.434 177.300 0.069 0.000 1.218 214 P CA 0.020 63.189 63.100 0.115 0.000 0.780 214 P CB 1.314 33.072 31.700 0.096 0.000 0.901 215 I N 2.011 122.613 120.570 0.052 0.000 2.498 215 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 215 I C 0.458 176.620 176.117 0.076 0.000 1.032 215 I CA -0.780 60.563 61.300 0.073 0.000 1.073 215 I CB 2.599 40.675 38.000 0.126 0.000 1.251 215 I HN 0.230 nan 8.210 nan 0.000 0.426 216 R N 5.587 126.145 120.500 0.096 0.000 2.439 216 R HA 0.675 5.015 4.340 -0.000 0.000 0.310 216 R C -1.719 174.711 176.300 0.216 0.000 0.955 216 R CA -0.515 55.665 56.100 0.134 0.000 0.853 216 R CB 1.827 32.200 30.300 0.122 0.000 1.171 216 R HN 0.456 nan 8.270 nan 0.000 0.449 217 V N 6.564 126.602 119.914 0.205 0.000 2.394 217 V HA 0.528 4.648 4.120 -0.000 0.000 0.282 217 V C -0.343 175.921 176.094 0.285 0.000 1.031 217 V CA -0.366 62.059 62.300 0.207 0.000 0.881 217 V CB 0.759 32.663 31.823 0.134 0.000 0.982 217 V HN 0.701 nan 8.190 nan 0.000 0.451 218 F N 2.360 122.351 119.950 0.067 0.000 2.664 218 F HA 0.652 5.179 4.527 -0.000 0.000 0.317 218 F C -0.713 175.125 175.800 0.064 0.000 1.108 218 F CA -1.213 56.828 58.000 0.068 0.000 0.957 218 F CB 1.837 40.872 39.000 0.058 0.000 1.365 218 F HN 0.312 nan 8.300 nan 0.000 0.475 219 N N 2.326 121.008 118.700 -0.030 0.000 2.419 219 N HA 0.234 4.974 4.740 -0.000 0.000 0.264 219 N C 0.153 175.578 175.510 -0.141 0.000 1.031 219 N CA -0.502 52.467 53.050 -0.135 0.000 0.951 219 N CB 1.565 40.071 38.487 0.031 0.000 1.101 219 N HN 0.959 nan 8.380 nan 0.000 0.488 220 M N 1.788 121.207 119.600 -0.302 0.000 2.561 220 M HA 0.265 4.745 4.480 -0.000 0.000 0.238 220 M C 0.094 176.403 176.300 0.015 0.000 1.131 220 M CA 0.480 55.734 55.300 -0.077 0.000 1.046 220 M CB 0.163 32.676 32.600 -0.144 0.000 1.532 220 M HN 0.156 nan 8.290 nan 0.000 0.497 221 N N 1.979 120.673 118.700 -0.010 0.000 2.463 221 N HA 0.054 4.793 4.740 -0.000 0.000 0.181 221 N C -0.364 175.169 175.510 0.038 0.000 1.078 221 N CA 0.495 53.550 53.050 0.007 0.000 0.902 221 N CB 0.181 38.661 38.487 -0.011 0.000 0.970 221 N HN 0.548 nan 8.380 nan 0.000 0.451 222 K N 2.035 122.478 120.400 0.072 0.000 2.263 222 K HA 0.276 4.596 4.320 -0.000 0.000 0.282 222 K C -2.516 174.142 176.600 0.098 0.000 1.089 222 K CA -1.628 54.711 56.287 0.087 0.000 0.907 222 K CB 0.996 33.564 32.500 0.114 0.000 1.148 222 K HN -0.088 nan 8.250 nan 0.000 0.470 223 P HA -0.083 nan 4.420 nan 0.000 0.261 223 P C 0.728 178.067 177.300 0.064 0.000 1.183 223 P CA 0.867 64.005 63.100 0.063 0.000 0.761 223 P CB 0.676 32.403 31.700 0.044 0.000 0.785 224 G N 2.963 111.802 108.800 0.065 0.000 2.176 224 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.253 224 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.253 224 G C 1.174 176.098 174.900 0.040 0.000 0.979 224 G CA 0.402 45.529 45.100 0.045 0.000 0.641 224 G HN 0.655 nan 8.290 nan 0.000 0.530 225 A N -0.210 122.661 122.820 0.086 0.000 1.933 225 A HA 0.289 4.609 4.320 -0.000 0.000 0.218 225 A C 2.350 179.864 177.584 -0.118 0.000 1.175 225 A CA 2.226 54.312 52.037 0.081 0.000 0.628 225 A CB -0.257 18.910 19.000 0.278 0.000 0.814 225 A HN 1.353 nan 8.150 nan 0.000 0.444 226 L N 0.040 121.193 121.223 -0.115 0.000 2.083 226 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 226 L C 2.372 179.119 176.870 -0.205 0.000 1.083 226 L CA 2.420 57.047 54.840 -0.355 0.000 0.752 226 L CB -0.631 41.384 42.059 -0.074 0.000 0.899 226 L HN 0.476 nan 8.230 nan 0.000 0.433 227 R N -0.655 119.795 120.500 -0.084 0.000 2.075 227 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 227 R C 2.416 178.682 176.300 -0.056 0.000 1.126 227 R CA 1.336 57.407 56.100 -0.048 0.000 0.963 227 R CB -0.154 30.138 30.300 -0.015 0.000 0.858 227 R HN 0.362 nan 8.270 nan 0.000 0.435 228 R N -0.077 120.386 120.500 -0.062 0.000 2.083 228 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 228 R C 2.340 178.600 176.300 -0.066 0.000 1.137 228 R CA 1.808 57.879 56.100 -0.049 0.000 0.951 228 R CB -0.546 29.736 30.300 -0.030 0.000 0.851 228 R HN 0.090 nan 8.270 nan 0.000 0.434 229 V N 0.590 120.426 119.914 -0.129 0.000 2.252 229 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 229 V C 2.339 178.434 176.094 0.003 0.000 1.056 229 V CA 1.855 64.094 62.300 -0.102 0.000 1.022 229 V CB -0.438 31.214 31.823 -0.285 0.000 0.641 229 V HN 0.166 nan 8.190 nan 0.000 0.445 230 V N -0.489 119.424 119.914 -0.001 0.000 2.568 230 V HA -0.248 3.872 4.120 -0.000 0.000 0.253 230 V C 2.175 178.259 176.094 -0.017 0.000 1.072 230 V CA 1.650 63.994 62.300 0.073 0.000 1.084 230 V CB -0.475 31.374 31.823 0.043 0.000 0.676 230 V HN 0.463 nan 8.190 nan 0.000 0.469 231 M N -0.824 118.752 119.600 -0.040 0.000 2.495 231 M HA 0.294 4.774 4.480 -0.000 0.000 0.237 231 M C 1.559 177.812 176.300 -0.078 0.000 1.131 231 M CA 0.921 56.188 55.300 -0.056 0.000 1.032 231 M CB -0.531 32.047 32.600 -0.036 0.000 1.513 231 M HN 0.480 nan 8.290 nan 0.000 0.488 232 G N 1.755 110.502 108.800 -0.087 0.000 2.171 232 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.238 232 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.238 232 G C -0.290 174.580 174.900 -0.050 0.000 1.039 232 G CA -0.125 44.920 45.100 -0.092 0.000 0.759 232 G HN 0.490 nan 8.290 nan 0.000 0.501 233 E N -0.253 119.927 120.200 -0.034 0.000 2.202 233 E HA 0.355 4.705 4.350 -0.000 0.000 0.272 233 E C 0.385 176.981 176.600 -0.005 0.000 0.951 233 E CA -1.040 55.349 56.400 -0.019 0.000 0.813 233 E CB 1.458 31.148 29.700 -0.016 0.000 1.151 233 E HN 0.238 nan 8.360 nan 0.000 0.398 234 K N 2.823 123.225 120.400 0.002 0.000 2.365 234 K HA -0.133 4.187 4.320 -0.000 0.000 0.268 234 K C -0.709 175.907 176.600 0.026 0.000 1.173 234 K CA 1.045 57.340 56.287 0.014 0.000 1.204 234 K CB 0.140 32.647 32.500 0.012 0.000 0.832 234 K HN 0.335 nan 8.250 nan 0.000 0.481 235 E N 2.569 122.793 120.200 0.039 0.000 2.388 235 E HA 0.252 4.602 4.350 -0.000 0.000 0.289 235 E C -0.085 176.579 176.600 0.107 0.000 0.944 235 E CA 0.311 56.752 56.400 0.070 0.000 0.792 235 E CB 1.681 31.410 29.700 0.049 0.000 1.239 235 E HN 0.842 nan 8.360 nan 0.000 0.412 236 G N 2.304 111.189 108.800 0.142 0.000 2.601 236 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.252 236 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.252 236 G C -0.504 174.462 174.900 0.110 0.000 1.294 236 G CA 0.047 45.246 45.100 0.166 0.000 0.912 236 G HN 0.475 nan 8.290 nan 0.000 0.574 237 T N 0.710 115.336 114.554 0.119 0.000 2.792 237 T HA 0.531 4.881 4.350 -0.000 0.000 0.280 237 T C -0.195 174.556 174.700 0.085 0.000 0.990 237 T CA -0.245 61.907 62.100 0.087 0.000 0.960 237 T CB 1.705 70.626 68.868 0.087 0.000 0.939 237 T HN 0.959 nan 8.240 nan 0.000 0.439 238 L N 4.770 126.028 121.223 0.059 0.000 2.292 238 L HA 0.645 4.985 4.340 -0.000 0.000 0.284 238 L C -1.044 175.825 176.870 -0.001 0.000 1.065 238 L CA -0.387 54.479 54.840 0.044 0.000 0.806 238 L CB 0.363 42.447 42.059 0.041 0.000 1.175 238 L HN 0.630 nan 8.230 nan 0.000 0.431 239 I N 5.331 125.883 120.570 -0.031 0.000 2.420 239 I HA 0.400 4.570 4.170 -0.000 0.000 0.282 239 I C -0.031 175.896 176.117 -0.317 0.000 1.019 239 I CA -0.282 60.934 61.300 -0.142 0.000 1.130 239 I CB 1.477 39.447 38.000 -0.049 0.000 1.262 239 I HN 0.769 nan 8.210 nan 0.000 0.454 240 T N 1.571 115.903 114.554 -0.371 0.000 2.724 240 T HA 0.538 4.888 4.350 -0.000 0.000 0.274 240 T C -0.113 174.324 174.700 -0.438 0.000 0.984 240 T CA -0.884 61.011 62.100 -0.342 0.000 1.024 240 T CB 1.756 70.578 68.868 -0.077 0.000 1.320 240 T HN 0.429 nan 8.240 nan 0.000 0.555 241 E N 0.000 120.219 120.200 0.032 0.000 2.725 241 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 241 E CA 0.000 56.547 56.400 0.246 0.000 0.976 241 E CB 0.000 29.877 29.700 0.294 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440