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 3enz_1_F DATA FIRST_RESID 3 DATA SEQUENCE NLLRHLKISK EQITPVVLVV GDPGRVDKIK VVCDSYVDLA YNREYKSVEC DATA SEQUENCE HYKGQKFLCV SHGVGSAGCA VCFEELCQNG AKVIIRAGSC GSLQPDLIKR DATA SEQUENCE GDICICNAAV REDRVSHLLI HGDFPAVGDF DVYDTLNKCA QELNVPVFNG DATA SEQUENCE ISVSSDMYYP NKIIPSRLED YSKANAAVVE MELATLMVIG TLRKVKTGGI DATA SEQUENCE LIVDGCPFKW DEGDFDNNLV PHQLENMIKI ALGACAKLAT KYA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.509 175.510 -0.002 0.000 1.280 3 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 3 N CB 0.000 38.487 38.487 0.000 0.000 1.341 4 L N 3.119 124.339 121.223 -0.006 0.000 2.312 4 L HA 0.503 4.844 4.340 0.001 0.000 0.281 4 L C 0.085 176.946 176.870 -0.016 0.000 1.070 4 L CA -0.512 54.324 54.840 -0.006 0.000 0.805 4 L CB 0.917 42.972 42.059 -0.007 0.000 1.174 4 L HN 0.199 nan 8.230 nan 0.000 0.434 5 L N 3.651 124.867 121.223 -0.010 0.000 2.514 5 L HA 0.021 4.362 4.340 0.001 0.000 0.280 5 L C 1.702 178.544 176.870 -0.048 0.000 1.223 5 L CA 0.014 54.844 54.840 -0.017 0.000 0.864 5 L CB -0.053 42.004 42.059 -0.004 0.000 1.118 5 L HN 0.664 nan 8.230 nan 0.000 0.494 6 R N 0.972 121.425 120.500 -0.078 0.000 2.081 6 R HA -0.155 4.185 4.340 0.001 0.000 0.235 6 R C 1.556 177.638 176.300 -0.363 0.000 1.131 6 R CA 1.766 57.731 56.100 -0.225 0.000 0.960 6 R CB -0.088 30.038 30.300 -0.289 0.000 0.856 6 R HN 0.677 nan 8.270 nan 0.000 0.436 7 H N -1.192 117.824 119.070 -0.089 0.000 2.615 7 H HA 0.155 4.711 4.556 0.001 0.000 0.275 7 H C 1.713 176.982 175.328 -0.097 0.000 0.981 7 H CA 0.350 56.330 56.048 -0.113 0.000 1.252 7 H CB 0.319 29.905 29.762 -0.292 0.000 1.447 7 H HN 0.003 nan 8.280 nan 0.000 0.498 8 L N 0.293 121.502 121.223 -0.022 0.000 2.313 8 L HA -0.011 4.330 4.340 0.001 0.000 0.214 8 L C 0.390 177.298 176.870 0.064 0.000 1.119 8 L CA 0.321 55.176 54.840 0.025 0.000 0.809 8 L CB 0.024 42.083 42.059 0.001 0.000 0.933 8 L HN 0.125 nan 8.230 nan 0.000 0.449 9 K N 1.115 121.533 120.400 0.030 0.000 3.069 9 K HA -0.185 4.135 4.320 0.001 0.000 0.267 9 K C -0.208 176.413 176.600 0.036 0.000 1.082 9 K CA 0.973 57.277 56.287 0.027 0.000 0.782 9 K CB -2.339 30.185 32.500 0.041 0.000 1.230 9 K HN 0.584 nan 8.250 nan 0.000 0.488 10 I N -2.926 117.663 120.570 0.032 0.000 2.910 10 I HA 0.532 4.703 4.170 0.001 0.000 0.310 10 I C 0.783 176.913 176.117 0.022 0.000 1.043 10 I CA -0.994 60.326 61.300 0.032 0.000 1.053 10 I CB 2.161 40.185 38.000 0.041 0.000 1.242 10 I HN 0.065 nan 8.210 nan 0.000 0.452 11 S N 2.279 117.992 115.700 0.022 0.000 2.652 11 S HA 0.365 4.836 4.470 0.001 0.000 0.270 11 S C 0.695 175.306 174.600 0.020 0.000 1.243 11 S CA -0.648 57.563 58.200 0.018 0.000 0.999 11 S CB 1.572 64.782 63.200 0.017 0.000 0.973 11 S HN 0.789 nan 8.310 nan 0.000 0.544 12 K N 0.771 121.182 120.400 0.017 0.000 2.074 12 K HA -0.178 4.143 4.320 0.001 0.000 0.209 12 K C 1.829 178.442 176.600 0.021 0.000 1.048 12 K CA 2.028 58.326 56.287 0.018 0.000 0.926 12 K CB -0.327 32.183 32.500 0.016 0.000 0.713 12 K HN 0.629 nan 8.250 nan 0.000 0.444 13 E N 0.934 121.147 120.200 0.021 0.000 2.204 13 E HA -0.157 4.194 4.350 0.001 0.000 0.195 13 E C 1.672 178.288 176.600 0.028 0.000 0.990 13 E CA 1.072 57.486 56.400 0.024 0.000 0.821 13 E CB 0.025 29.738 29.700 0.022 0.000 0.750 13 E HN 0.333 nan 8.360 nan 0.000 0.477 14 Q N -0.330 119.487 119.800 0.028 0.000 2.432 14 Q HA 0.109 4.449 4.340 0.001 0.000 0.205 14 Q C 0.014 176.035 176.000 0.035 0.000 0.945 14 Q CA 0.026 55.849 55.803 0.033 0.000 0.924 14 Q CB 0.270 29.028 28.738 0.033 0.000 1.016 14 Q HN 0.292 nan 8.270 nan 0.000 0.503 15 I N 2.269 122.857 120.570 0.031 0.000 2.533 15 I HA -0.021 4.150 4.170 0.001 0.000 0.284 15 I C 0.665 176.797 176.117 0.024 0.000 1.109 15 I CA -0.078 61.239 61.300 0.028 0.000 1.412 15 I CB 0.944 38.958 38.000 0.022 0.000 1.396 15 I HN 0.037 nan 8.210 nan 0.000 0.543 16 T N 3.314 117.886 114.554 0.030 0.000 2.899 16 T HA 0.308 4.659 4.350 0.001 0.000 0.284 16 T C -1.842 172.834 174.700 -0.040 0.000 1.004 16 T CA -1.798 60.317 62.100 0.024 0.000 1.043 16 T CB 1.297 70.210 68.868 0.076 0.000 1.013 16 T HN 0.296 nan 8.240 nan 0.000 0.518 17 P HA -0.005 nan 4.420 nan 0.000 0.216 17 P C 0.012 177.145 177.300 -0.279 0.000 1.150 17 P CA 0.545 63.432 63.100 -0.355 0.000 0.837 17 P CB 0.022 31.298 31.700 -0.706 0.000 0.786 18 V N -0.007 119.834 119.914 -0.122 0.000 2.435 18 V HA 0.275 4.396 4.120 0.001 0.000 0.290 18 V C -0.009 176.108 176.094 0.038 0.000 1.030 18 V CA -0.608 61.654 62.300 -0.063 0.000 0.881 18 V CB 2.176 33.965 31.823 -0.057 0.000 0.983 18 V HN -0.303 nan 8.190 nan 0.000 0.445 19 V N 5.563 125.481 119.914 0.006 0.000 2.588 19 V HA 0.439 4.560 4.120 0.001 0.000 0.304 19 V C -0.566 175.551 176.094 0.037 0.000 1.042 19 V CA -0.669 61.671 62.300 0.068 0.000 0.877 19 V CB 1.897 33.755 31.823 0.058 0.000 0.996 19 V HN 0.682 nan 8.190 nan 0.000 0.425 20 L N 7.103 128.385 121.223 0.098 0.000 2.265 20 L HA 0.697 5.038 4.340 0.001 0.000 0.288 20 L C -0.141 176.785 176.870 0.092 0.000 1.058 20 L CA 0.149 55.024 54.840 0.058 0.000 0.809 20 L CB 1.428 43.529 42.059 0.069 0.000 1.179 20 L HN 0.612 nan 8.230 nan 0.000 0.429 21 V N 4.620 124.599 119.914 0.108 0.000 2.581 21 V HA 0.931 5.051 4.120 0.001 0.000 0.303 21 V C -0.395 175.783 176.094 0.139 0.000 1.041 21 V CA -0.436 61.984 62.300 0.200 0.000 0.907 21 V CB 1.511 33.602 31.823 0.447 0.000 0.994 21 V HN 0.763 nan 8.190 nan 0.000 0.442 22 V N 0.878 120.779 119.914 -0.021 0.000 3.078 22 V HA 0.890 5.011 4.120 0.001 0.000 0.311 22 V C 0.975 176.690 176.094 -0.632 0.000 1.138 22 V CA 0.167 62.362 62.300 -0.175 0.000 1.007 22 V CB 1.300 33.058 31.823 -0.108 0.000 1.045 22 V HN 1.073 nan 8.190 nan 0.000 0.432 23 G N 0.588 109.057 108.800 -0.552 0.000 2.404 23 G HA2 -0.073 3.888 3.960 0.001 0.000 0.215 23 G HA3 -0.073 3.888 3.960 0.001 0.000 0.215 23 G C 0.338 175.061 174.900 -0.296 0.000 1.174 23 G CA 1.158 45.928 45.100 -0.551 0.000 0.780 23 G HN 0.884 nan 8.290 nan 0.000 0.537 24 D N 0.230 120.514 120.400 -0.192 0.000 2.274 24 D HA 0.279 4.920 4.640 0.001 0.000 0.239 24 D C -1.115 175.102 176.300 -0.138 0.000 1.104 24 D CA -2.625 51.296 54.000 -0.131 0.000 0.840 24 D CB 2.028 42.770 40.800 -0.097 0.000 1.100 24 D HN -0.019 nan 8.370 nan 0.000 0.477 25 P HA -0.099 nan 4.420 nan 0.000 0.219 25 P C 1.320 178.502 177.300 -0.197 0.000 1.146 25 P CA 0.876 63.870 63.100 -0.176 0.000 0.808 25 P CB 0.169 31.778 31.700 -0.152 0.000 0.779 26 G N 0.387 109.106 108.800 -0.134 0.000 2.432 26 G HA2 -0.273 3.688 3.960 0.001 0.000 0.219 26 G HA3 -0.273 3.688 3.960 0.001 0.000 0.219 26 G C 1.893 176.717 174.900 -0.127 0.000 1.135 26 G CA 0.669 45.697 45.100 -0.121 0.000 0.767 26 G HN 0.233 nan 8.290 nan 0.000 0.550 27 R N 0.304 120.730 120.500 -0.122 0.000 2.115 27 R HA 0.036 4.377 4.340 0.001 0.000 0.230 27 R C 2.522 178.742 176.300 -0.133 0.000 1.111 27 R CA 1.206 57.237 56.100 -0.116 0.000 0.976 27 R CB -0.742 29.498 30.300 -0.101 0.000 0.870 27 R HN 0.200 nan 8.270 nan 0.000 0.445 28 V N 1.373 121.196 119.914 -0.152 0.000 2.332 28 V HA -0.272 3.849 4.120 0.001 0.000 0.248 28 V C 1.579 177.544 176.094 -0.215 0.000 1.055 28 V CA 2.266 64.466 62.300 -0.167 0.000 1.038 28 V CB -0.553 31.163 31.823 -0.179 0.000 0.651 28 V HN 0.368 nan 8.190 nan 0.000 0.450 29 D N -0.016 120.250 120.400 -0.223 0.000 2.178 29 D HA -0.135 4.506 4.640 0.001 0.000 0.202 29 D C 2.226 178.392 176.300 -0.223 0.000 0.974 29 D CA 1.161 55.014 54.000 -0.246 0.000 0.841 29 D CB -0.110 40.572 40.800 -0.197 0.000 0.953 29 D HN 0.466 nan 8.370 nan 0.000 0.478 30 K N 0.006 120.306 120.400 -0.167 0.000 2.228 30 K HA 0.087 4.407 4.320 0.001 0.000 0.202 30 K C 2.190 178.709 176.600 -0.135 0.000 1.051 30 K CA 0.271 56.479 56.287 -0.132 0.000 0.960 30 K CB 0.387 32.827 32.500 -0.100 0.000 0.743 30 K HN 0.126 nan 8.250 nan 0.000 0.458 31 I N 1.809 122.289 120.570 -0.149 0.000 2.277 31 I HA -0.243 3.928 4.170 0.001 0.000 0.243 31 I C 2.391 178.405 176.117 -0.172 0.000 1.094 31 I CA 0.981 62.199 61.300 -0.136 0.000 1.393 31 I CB -0.161 37.773 38.000 -0.111 0.000 1.078 31 I HN 0.132 nan 8.210 nan 0.000 0.417 32 K N 1.649 121.891 120.400 -0.263 0.000 2.063 32 K HA -0.171 4.150 4.320 0.001 0.000 0.208 32 K C 1.877 178.255 176.600 -0.370 0.000 1.048 32 K CA 2.134 58.185 56.287 -0.393 0.000 0.928 32 K CB -0.969 31.122 32.500 -0.683 0.000 0.713 32 K HN 0.346 nan 8.250 nan 0.000 0.442 33 V N -0.844 118.862 119.914 -0.345 0.000 2.913 33 V HA -0.087 4.034 4.120 0.001 0.000 0.260 33 V C 2.007 178.095 176.094 -0.011 0.000 1.098 33 V CA 1.124 63.343 62.300 -0.134 0.000 1.121 33 V CB -0.191 31.566 31.823 -0.109 0.000 0.714 33 V HN 0.180 nan 8.190 nan 0.000 0.487 34 V N -0.379 119.511 119.914 -0.039 0.000 3.052 34 V HA 0.051 4.171 4.120 0.001 0.000 0.254 34 V C 1.663 177.805 176.094 0.079 0.000 1.100 34 V CA 0.601 62.908 62.300 0.012 0.000 1.112 34 V CB -0.310 31.497 31.823 -0.026 0.000 0.738 34 V HN 0.655 nan 8.190 nan 0.000 0.469 35 C N 0.931 120.272 119.300 0.069 0.000 2.639 35 C HA 0.077 4.537 4.460 0.001 0.000 0.360 35 C C 2.046 177.165 174.990 0.215 0.000 1.351 35 C CA -0.509 58.615 59.018 0.177 0.000 2.408 35 C CB 0.281 28.062 27.740 0.068 0.000 2.517 35 C HN 0.511 nan 8.230 nan 0.000 0.696 36 D N 0.358 120.907 120.400 0.248 0.000 2.144 36 D HA -0.032 4.609 4.640 0.001 0.000 0.199 36 D C 0.942 177.326 176.300 0.140 0.000 0.984 36 D CA 1.749 55.845 54.000 0.159 0.000 0.834 36 D CB -0.038 40.833 40.800 0.118 0.000 0.955 36 D HN 0.771 nan 8.370 nan 0.000 0.465 37 S N -1.700 114.095 115.700 0.158 0.000 2.655 37 S HA 0.565 5.035 4.470 0.001 0.000 0.266 37 S C -1.408 173.204 174.600 0.020 0.000 1.149 37 S CA -1.135 57.126 58.200 0.102 0.000 0.818 37 S CB 1.580 64.856 63.200 0.127 0.000 1.130 37 S HN 0.242 nan 8.310 nan 0.000 0.476 38 Y N -2.337 117.866 120.300 -0.162 0.000 2.677 38 Y HA 0.815 5.365 4.550 0.001 0.000 0.334 38 Y C -1.979 173.813 175.900 -0.180 0.000 1.196 38 Y CA -1.436 56.475 58.100 -0.315 0.000 1.059 38 Y CB 0.913 39.242 38.460 -0.219 0.000 1.315 38 Y HN 0.630 nan 8.280 nan 0.000 0.455 39 V N 2.192 122.087 119.914 -0.032 0.000 2.524 39 V HA 0.276 4.396 4.120 0.001 0.000 0.297 39 V C -1.161 174.983 176.094 0.083 0.000 1.035 39 V CA -0.842 61.456 62.300 -0.002 0.000 0.867 39 V CB 1.407 33.233 31.823 0.004 0.000 1.004 39 V HN 0.765 nan 8.190 nan 0.000 0.426 40 D N 3.795 124.273 120.400 0.131 0.000 2.425 40 D HA 0.259 4.899 4.640 0.001 0.000 0.247 40 D C 0.800 177.135 176.300 0.059 0.000 1.147 40 D CA 0.257 54.314 54.000 0.095 0.000 0.879 40 D CB 1.816 42.675 40.800 0.099 0.000 1.179 40 D HN 0.380 nan 8.370 nan 0.000 0.456 41 L N 0.780 122.033 121.223 0.049 0.000 2.435 41 L HA 0.411 4.751 4.340 0.001 0.000 0.195 41 L C 0.902 177.812 176.870 0.067 0.000 1.072 41 L CA 0.244 55.115 54.840 0.051 0.000 0.833 41 L CB -0.017 42.069 42.059 0.045 0.000 1.081 41 L HN 0.385 nan 8.230 nan 0.000 0.485 42 A N -1.294 121.577 122.820 0.086 0.000 2.610 42 A HA 0.605 4.926 4.320 0.001 0.000 0.291 42 A C -2.155 175.555 177.584 0.210 0.000 1.086 42 A CA -0.281 51.831 52.037 0.126 0.000 0.677 42 A CB 1.333 20.398 19.000 0.108 0.000 1.278 42 A HN 0.139 nan 8.150 nan 0.000 0.414 43 Y N 1.323 121.651 120.300 0.048 0.000 2.298 43 Y HA 0.519 5.069 4.550 0.001 0.000 0.322 43 Y C -1.021 174.914 175.900 0.059 0.000 1.138 43 Y CA -0.638 57.493 58.100 0.052 0.000 1.127 43 Y CB 1.471 39.946 38.460 0.026 0.000 1.178 43 Y HN 0.933 nan 8.280 nan 0.000 0.428 44 N N 4.952 123.754 118.700 0.170 0.000 2.336 44 N HA 0.548 5.289 4.740 0.001 0.000 0.290 44 N C -0.672 174.872 175.510 0.056 0.000 1.058 44 N CA -0.226 52.841 53.050 0.028 0.000 0.865 44 N CB 1.613 40.165 38.487 0.109 0.000 1.581 44 N HN 0.869 nan 8.380 nan 0.000 0.480 45 R N 0.317 120.765 120.500 -0.088 0.000 3.853 45 R HA -0.244 4.097 4.340 0.001 0.000 0.440 45 R C 0.234 176.424 176.300 -0.183 0.000 0.241 45 R CA 2.036 58.069 56.100 -0.112 0.000 1.395 45 R CB -1.009 29.298 30.300 0.012 0.000 0.984 45 R HN 0.855 nan 8.270 nan 0.000 0.570 46 E N 1.646 121.656 120.200 -0.317 0.000 2.465 46 E HA -0.002 4.349 4.350 0.001 0.000 0.191 46 E C -0.386 176.109 176.600 -0.176 0.000 1.053 46 E CA 0.567 56.824 56.400 -0.239 0.000 0.869 46 E CB 0.188 29.678 29.700 -0.351 0.000 0.977 46 E HN 0.525 nan 8.360 nan 0.000 0.483 47 Y N 1.933 122.359 120.300 0.210 0.000 2.504 47 Y HA 0.323 4.874 4.550 0.001 0.000 0.339 47 Y C 0.326 176.379 175.900 0.255 0.000 0.974 47 Y CA -0.745 57.459 58.100 0.173 0.000 1.232 47 Y CB 0.945 39.483 38.460 0.129 0.000 1.108 47 Y HN -0.170 nan 8.280 nan 0.000 0.509 48 K N 2.171 122.706 120.400 0.225 0.000 2.206 48 K HA 0.584 4.904 4.320 0.001 0.000 0.264 48 K C -0.890 175.727 176.600 0.028 0.000 0.967 48 K CA -0.412 55.889 56.287 0.022 0.000 0.844 48 K CB 0.896 33.123 32.500 -0.455 0.000 1.099 48 K HN 0.492 nan 8.250 nan 0.000 0.441 49 S N 2.429 118.155 115.700 0.044 0.000 2.519 49 S HA 0.490 4.961 4.470 0.001 0.000 0.309 49 S C -1.323 173.283 174.600 0.009 0.000 1.100 49 S CA -0.736 57.489 58.200 0.042 0.000 1.059 49 S CB 1.693 64.937 63.200 0.073 0.000 1.008 49 S HN 0.370 nan 8.310 nan 0.000 0.478 50 V N 2.754 122.660 119.914 -0.013 0.000 2.686 50 V HA 0.376 4.496 4.120 0.001 0.000 0.306 50 V C -0.196 175.868 176.094 -0.050 0.000 1.065 50 V CA -0.837 61.446 62.300 -0.028 0.000 0.894 50 V CB 1.959 33.735 31.823 -0.078 0.000 1.004 50 V HN 0.881 nan 8.190 nan 0.000 0.424 51 E N 2.989 123.153 120.200 -0.059 0.000 2.223 51 E HA 0.281 4.632 4.350 0.001 0.000 0.282 51 E C -0.974 175.424 176.600 -0.337 0.000 1.046 51 E CA -0.315 56.004 56.400 -0.136 0.000 0.857 51 E CB 0.736 30.401 29.700 -0.059 0.000 1.055 51 E HN 0.777 nan 8.360 nan 0.000 0.409 52 C N 4.168 123.193 119.300 -0.458 0.000 2.358 52 C HA 0.423 4.883 4.460 0.001 0.000 0.342 52 C C -0.475 174.087 174.990 -0.714 0.000 1.234 52 C CA -0.621 58.028 59.018 -0.615 0.000 1.969 52 C CB 0.118 27.465 27.740 -0.654 0.000 2.346 52 C HN 0.772 nan 8.230 nan 0.000 0.525 53 H N 0.857 119.799 119.070 -0.214 0.000 2.539 53 H HA 0.533 5.089 4.556 0.001 0.000 0.332 53 H C -1.234 174.122 175.328 0.048 0.000 1.031 53 H CA -0.320 55.658 56.048 -0.115 0.000 1.206 53 H CB 1.160 30.896 29.762 -0.043 0.000 1.446 53 H HN 0.689 nan 8.280 nan 0.000 0.496 54 Y N 1.919 122.252 120.300 0.056 0.000 2.441 54 Y HA 0.173 4.724 4.550 0.001 0.000 0.334 54 Y C -0.327 175.677 175.900 0.173 0.000 1.061 54 Y CA -1.502 56.682 58.100 0.140 0.000 1.032 54 Y CB 1.164 39.775 38.460 0.253 0.000 1.266 54 Y HN 0.711 nan 8.280 nan 0.000 0.441 55 K N 4.357 124.561 120.400 -0.326 0.000 3.071 55 K HA -0.240 4.080 4.320 0.001 0.000 0.262 55 K C 0.865 177.443 176.600 -0.036 0.000 0.977 55 K CA 1.213 57.357 56.287 -0.239 0.000 0.721 55 K CB -1.524 30.801 32.500 -0.291 0.000 1.293 55 K HN 1.376 nan 8.250 nan 0.000 0.475 56 G N -1.027 107.774 108.800 0.002 0.000 2.179 56 G HA2 -0.296 3.665 3.960 0.001 0.000 0.260 56 G HA3 -0.296 3.665 3.960 0.001 0.000 0.260 56 G C -0.135 174.804 174.900 0.064 0.000 0.977 56 G CA 0.527 45.639 45.100 0.020 0.000 0.641 56 G HN 0.295 nan 8.290 nan 0.000 0.533 57 Q N -0.237 119.648 119.800 0.141 0.000 2.351 57 Q HA 0.677 5.018 4.340 0.001 0.000 0.273 57 Q C 0.085 176.227 176.000 0.237 0.000 1.077 57 Q CA -0.486 55.442 55.803 0.208 0.000 0.843 57 Q CB 1.964 30.877 28.738 0.290 0.000 1.367 57 Q HN 0.697 nan 8.270 nan 0.000 0.449 58 K N -0.110 120.431 120.400 0.235 0.000 2.375 58 K HA 0.820 5.141 4.320 0.001 0.000 0.249 58 K C -1.005 175.735 176.600 0.234 0.000 0.942 58 K CA -0.699 55.685 56.287 0.161 0.000 0.806 58 K CB 1.475 34.108 32.500 0.222 0.000 1.227 58 K HN 0.466 nan 8.250 nan 0.000 0.430 59 F N -0.463 119.546 119.950 0.099 0.000 2.688 59 F HA 0.398 4.926 4.527 0.001 0.000 0.308 59 F C -1.456 174.357 175.800 0.021 0.000 1.117 59 F CA -1.507 56.519 58.000 0.043 0.000 0.976 59 F CB 0.846 39.864 39.000 0.030 0.000 1.291 59 F HN 0.278 nan 8.300 nan 0.000 0.439 60 L N 2.174 123.499 121.223 0.170 0.000 2.439 60 L HA 0.394 4.734 4.340 0.001 0.000 0.269 60 L C -0.021 176.943 176.870 0.156 0.000 1.179 60 L CA -0.596 54.298 54.840 0.089 0.000 0.828 60 L CB 1.104 43.209 42.059 0.077 0.000 1.106 60 L HN 0.920 nan 8.230 nan 0.000 0.467 61 C N 3.750 123.089 119.300 0.066 0.000 2.322 61 C HA 0.751 5.211 4.460 0.001 0.000 0.324 61 C C -0.187 174.824 174.990 0.035 0.000 1.284 61 C CA -0.289 58.768 59.018 0.065 0.000 1.606 61 C CB 0.541 28.290 27.740 0.016 0.000 2.251 61 C HN 0.561 nan 8.230 nan 0.000 0.502 62 V N 6.326 126.279 119.914 0.066 0.000 2.686 62 V HA 0.541 4.662 4.120 0.001 0.000 0.306 62 V C 0.095 176.240 176.094 0.085 0.000 1.065 62 V CA -0.364 61.989 62.300 0.087 0.000 0.894 62 V CB 2.277 34.184 31.823 0.140 0.000 1.004 62 V HN 0.984 nan 8.190 nan 0.000 0.424 63 S N 1.832 117.565 115.700 0.055 0.000 2.586 63 S HA 0.466 4.936 4.470 0.001 0.000 0.274 63 S C 0.342 175.024 174.600 0.137 0.000 1.281 63 S CA -0.201 57.988 58.200 -0.018 0.000 1.035 63 S CB 0.975 64.124 63.200 -0.086 0.000 0.962 63 S HN 1.076 nan 8.310 nan 0.000 0.512 64 H N -0.121 119.026 119.070 0.128 0.000 2.893 64 H HA 0.539 5.096 4.556 0.001 0.000 0.270 64 H C 0.909 176.230 175.328 -0.011 0.000 1.095 64 H CA -0.352 55.768 56.048 0.119 0.000 1.186 64 H CB -0.447 29.302 29.762 -0.022 0.000 1.562 64 H HN 1.207 nan 8.280 nan 0.000 0.536 65 G N 0.134 108.935 108.800 0.001 0.000 2.795 65 G HA2 -0.186 3.774 3.960 0.001 0.000 0.664 65 G HA3 -0.186 3.774 3.960 0.001 0.000 0.664 65 G C -0.758 174.208 174.900 0.109 0.000 1.381 65 G CA -0.456 44.624 45.100 -0.034 0.000 0.853 65 G HN 0.440 nan 8.290 nan 0.000 0.545 66 V N 1.913 121.838 119.914 0.019 0.000 2.470 66 V HA 0.618 4.738 4.120 0.001 0.000 0.276 66 V C 1.254 177.364 176.094 0.028 0.000 1.040 66 V CA 1.596 63.916 62.300 0.034 0.000 1.008 66 V CB 0.171 31.978 31.823 -0.027 0.000 0.990 66 V HN 2.684 nan 8.190 nan 0.000 0.477 67 G N 3.887 112.712 108.800 0.042 0.000 2.617 67 G HA2 -0.041 3.920 3.960 0.001 0.000 0.686 67 G HA3 -0.041 3.920 3.960 0.001 0.000 0.686 67 G C 0.474 175.361 174.900 -0.023 0.000 1.214 67 G CA -0.098 45.012 45.100 0.017 0.000 0.796 67 G HN 1.109 nan 8.290 nan 0.000 0.654 68 S N 0.291 115.984 115.700 -0.011 0.000 2.356 68 S HA 0.056 4.527 4.470 0.001 0.000 0.223 68 S C 2.741 177.304 174.600 -0.060 0.000 1.032 68 S CA 2.206 60.388 58.200 -0.030 0.000 1.005 68 S CB -0.450 62.762 63.200 0.019 0.000 0.867 68 S HN 2.246 nan 8.310 nan 0.000 0.449 69 A N 1.946 124.745 122.820 -0.035 0.000 1.930 69 A HA 0.244 4.564 4.320 0.001 0.000 0.217 69 A C 2.384 179.924 177.584 -0.074 0.000 1.175 69 A CA 1.527 53.539 52.037 -0.043 0.000 0.627 69 A CB -1.672 17.316 19.000 -0.020 0.000 0.815 69 A HN 0.644 nan 8.150 nan 0.000 0.443 70 G N -0.367 108.397 108.800 -0.059 0.000 2.402 70 G HA2 -0.277 3.683 3.960 0.001 0.000 0.216 70 G HA3 -0.277 3.683 3.960 0.001 0.000 0.216 70 G C 1.785 176.647 174.900 -0.063 0.000 1.162 70 G CA 1.509 46.596 45.100 -0.021 0.000 0.777 70 G HN 0.969 nan 8.290 nan 0.000 0.539 71 C N 0.247 119.411 119.300 -0.227 0.000 2.446 71 C HA 0.491 4.952 4.460 0.001 0.000 0.279 71 C C 3.145 177.591 174.990 -0.906 0.000 1.366 71 C CA 0.660 59.286 59.018 -0.653 0.000 1.763 71 C CB -0.963 26.171 27.740 -1.010 0.000 1.929 71 C HN 0.470 nan 8.230 nan 0.000 0.509 72 A N 1.257 123.820 122.820 -0.429 0.000 1.930 72 A HA 0.051 4.371 4.320 0.001 0.000 0.217 72 A C 2.415 179.890 177.584 -0.181 0.000 1.175 72 A CA 2.008 53.917 52.037 -0.213 0.000 0.627 72 A CB -0.795 18.160 19.000 -0.075 0.000 0.815 72 A HN 0.503 nan 8.150 nan 0.000 0.443 73 V N -0.782 118.995 119.914 -0.227 0.000 2.255 73 V HA -0.334 3.787 4.120 0.001 0.000 0.247 73 V C 2.727 178.643 176.094 -0.297 0.000 1.051 73 V CA 2.008 64.143 62.300 -0.275 0.000 1.018 73 V CB -1.250 30.316 31.823 -0.427 0.000 0.641 73 V HN 0.820 nan 8.190 nan 0.000 0.445 74 C N -0.053 119.020 119.300 -0.377 0.000 2.413 74 C HA -0.218 4.243 4.460 0.001 0.000 0.277 74 C C 2.601 177.594 174.990 0.006 0.000 1.228 74 C CA 1.341 60.190 59.018 -0.282 0.000 1.731 74 C CB -1.297 26.344 27.740 -0.165 0.000 2.042 74 C HN 0.577 nan 8.230 nan 0.000 0.468 75 F N 0.741 120.668 119.950 -0.038 0.000 2.134 75 F HA -0.107 4.421 4.527 0.001 0.000 0.299 75 F C 2.758 178.538 175.800 -0.033 0.000 1.097 75 F CA 1.228 59.212 58.000 -0.027 0.000 1.264 75 F CB -0.497 38.482 39.000 -0.034 0.000 1.001 75 F HN 0.262 nan 8.300 nan 0.000 0.479 76 E N 0.897 121.177 120.200 0.133 0.000 2.058 76 E HA -0.221 4.130 4.350 0.001 0.000 0.194 76 E C 1.923 178.547 176.600 0.041 0.000 0.997 76 E CA 1.372 57.808 56.400 0.060 0.000 0.801 76 E CB -0.503 29.207 29.700 0.017 0.000 0.746 76 E HN 0.570 nan 8.360 nan 0.000 0.450 77 E N 0.461 120.673 120.200 0.019 0.000 2.110 77 E HA -0.147 4.203 4.350 0.001 0.000 0.193 77 E C 2.354 178.972 176.600 0.030 0.000 0.988 77 E CA 0.714 57.122 56.400 0.013 0.000 0.804 77 E CB -0.113 29.577 29.700 -0.017 0.000 0.745 77 E HN 0.202 nan 8.360 nan 0.000 0.458 78 L N 0.085 121.343 121.223 0.058 0.000 2.044 78 L HA -0.172 4.168 4.340 0.001 0.000 0.205 78 L C 2.587 179.479 176.870 0.038 0.000 1.075 78 L CA 0.747 55.622 54.840 0.058 0.000 0.747 78 L CB -0.323 41.792 42.059 0.093 0.000 0.903 78 L HN 0.268 nan 8.230 nan 0.000 0.435 79 C N -0.587 118.739 119.300 0.045 0.000 2.432 79 C HA -0.106 4.355 4.460 0.001 0.000 0.280 79 C C 2.599 177.600 174.990 0.019 0.000 1.353 79 C CA 0.449 59.481 59.018 0.023 0.000 1.766 79 C CB -0.762 26.993 27.740 0.025 0.000 1.924 79 C HN 0.520 nan 8.230 nan 0.000 0.509 80 Q N 0.250 120.063 119.800 0.022 0.000 2.403 80 Q HA 0.083 4.424 4.340 0.001 0.000 0.203 80 Q C 0.642 176.652 176.000 0.016 0.000 0.932 80 Q CA 0.483 56.296 55.803 0.017 0.000 0.945 80 Q CB 0.032 28.779 28.738 0.015 0.000 1.045 80 Q HN 0.707 nan 8.270 nan 0.000 0.511 81 N N -0.887 117.823 118.700 0.017 0.000 2.241 81 N HA 0.131 4.872 4.740 0.001 0.000 0.238 81 N C 0.384 175.903 175.510 0.014 0.000 1.244 81 N CA 0.653 53.713 53.050 0.016 0.000 0.880 81 N CB 2.014 40.511 38.487 0.017 0.000 1.179 81 N HN 0.288 nan 8.380 nan 0.000 0.513 82 G N 0.310 109.115 108.800 0.010 0.000 2.227 82 G HA2 -0.151 3.810 3.960 0.001 0.000 0.168 82 G HA3 -0.151 3.810 3.960 0.001 0.000 0.168 82 G C 0.214 175.099 174.900 -0.026 0.000 1.006 82 G CA -0.113 44.988 45.100 0.002 0.000 0.684 82 G HN 0.464 nan 8.290 nan 0.000 0.489 83 A N 0.292 123.097 122.820 -0.025 0.000 2.498 83 A HA 0.622 4.942 4.320 0.001 0.000 0.239 83 A C 1.273 178.807 177.584 -0.083 0.000 1.068 83 A CA 1.012 53.015 52.037 -0.056 0.000 0.766 83 A CB 0.409 19.392 19.000 -0.027 0.000 1.003 83 A HN 0.213 nan 8.150 nan 0.000 0.497 84 K N 0.735 121.038 120.400 -0.161 0.000 2.436 84 K HA 0.263 4.583 4.320 0.001 0.000 0.198 84 K C -0.630 175.908 176.600 -0.104 0.000 1.174 84 K CA 0.564 56.760 56.287 -0.151 0.000 0.951 84 K CB 0.933 33.227 32.500 -0.344 0.000 1.040 84 K HN 0.465 nan 8.250 nan 0.000 0.536 85 V N 2.576 122.411 119.914 -0.132 0.000 2.668 85 V HA 0.456 4.576 4.120 0.001 0.000 0.304 85 V C -0.893 175.143 176.094 -0.097 0.000 1.071 85 V CA -0.733 61.512 62.300 -0.091 0.000 0.894 85 V CB 2.402 34.175 31.823 -0.084 0.000 1.008 85 V HN 0.032 nan 8.190 nan 0.000 0.425 86 I N 5.599 126.108 120.570 -0.103 0.000 2.468 86 I HA 0.519 4.689 4.170 0.001 0.000 0.285 86 I C -0.859 175.184 176.117 -0.123 0.000 1.039 86 I CA -0.379 60.849 61.300 -0.120 0.000 1.074 86 I CB 2.088 39.980 38.000 -0.181 0.000 1.228 86 I HN 0.428 nan 8.210 nan 0.000 0.436 87 I N 5.895 126.407 120.570 -0.098 0.000 2.339 87 I HA 0.375 4.546 4.170 0.001 0.000 0.290 87 I C 0.289 176.382 176.117 -0.040 0.000 0.994 87 I CA -0.557 60.694 61.300 -0.081 0.000 1.191 87 I CB 1.463 39.405 38.000 -0.096 0.000 1.343 87 I HN 0.545 nan 8.210 nan 0.000 0.458 88 R N 5.860 126.346 120.500 -0.022 0.000 2.265 88 R HA 0.676 5.017 4.340 0.001 0.000 0.314 88 R C -0.837 175.494 176.300 0.051 0.000 1.053 88 R CA -0.301 55.838 56.100 0.065 0.000 0.931 88 R CB 0.980 31.339 30.300 0.098 0.000 1.024 88 R HN 0.744 nan 8.270 nan 0.000 0.457 89 A N 3.327 126.181 122.820 0.057 0.000 2.303 89 A HA 0.733 5.053 4.320 0.001 0.000 0.320 89 A C -0.438 177.174 177.584 0.046 0.000 1.192 89 A CA -0.236 51.818 52.037 0.029 0.000 0.821 89 A CB 1.677 20.672 19.000 -0.007 0.000 1.188 89 A HN 0.920 nan 8.150 nan 0.000 0.492 90 G N 0.189 109.019 108.800 0.049 0.000 2.782 90 G HA2 0.674 4.634 3.960 0.001 0.000 0.304 90 G HA3 0.674 4.634 3.960 0.001 0.000 0.304 90 G C -0.483 174.444 174.900 0.045 0.000 1.315 90 G CA 0.216 45.352 45.100 0.060 0.000 0.791 90 G HN 1.522 nan 8.290 nan 0.000 0.519 91 S N -2.202 113.533 115.700 0.058 0.000 2.648 91 S HA 0.824 5.294 4.470 0.001 0.000 0.305 91 S C -0.098 174.554 174.600 0.086 0.000 1.094 91 S CA -0.148 58.086 58.200 0.057 0.000 0.983 91 S CB 1.151 64.380 63.200 0.048 0.000 1.101 91 S HN 2.146 nan 8.310 nan 0.000 0.514 92 C N -0.805 118.545 119.300 0.083 0.000 3.311 92 C HA 0.946 5.407 4.460 0.001 0.000 0.325 92 C C 0.319 175.360 174.990 0.085 0.000 1.352 92 C CA -0.351 58.717 59.018 0.083 0.000 1.308 92 C CB 0.700 28.468 27.740 0.046 0.000 1.619 92 C HN 1.271 nan 8.230 nan 0.000 0.469 93 G N 0.610 109.444 108.800 0.056 0.000 2.412 93 G HA2 0.556 4.517 3.960 0.001 0.000 0.318 93 G HA3 0.556 4.517 3.960 0.001 0.000 0.318 93 G C -0.376 174.480 174.900 -0.073 0.000 1.146 93 G CA -0.081 45.026 45.100 0.011 0.000 0.882 93 G HN 1.383 nan 8.290 nan 0.000 0.501 94 S N 0.278 115.927 115.700 -0.086 0.000 2.523 94 S HA 0.207 4.678 4.470 0.001 0.000 0.275 94 S C 1.149 175.658 174.600 -0.151 0.000 1.281 94 S CA -0.706 57.431 58.200 -0.105 0.000 1.050 94 S CB 0.350 63.500 63.200 -0.083 0.000 0.937 94 S HN 0.411 nan 8.310 nan 0.000 0.492 95 L N 3.959 125.131 121.223 -0.086 0.000 2.607 95 L HA 0.282 4.622 4.340 0.001 0.000 0.228 95 L C 0.421 177.387 176.870 0.160 0.000 1.123 95 L CA 0.066 54.931 54.840 0.043 0.000 0.890 95 L CB -0.003 42.095 42.059 0.064 0.000 1.103 95 L HN 0.569 nan 8.230 nan 0.000 0.468 96 Q N 0.431 120.253 119.800 0.037 0.000 3.075 96 Q HA 0.230 4.570 4.340 0.001 0.000 0.318 96 Q C -1.927 174.058 176.000 -0.024 0.000 0.907 96 Q CA -1.394 54.413 55.803 0.007 0.000 0.882 96 Q CB 1.234 29.941 28.738 -0.051 0.000 1.386 96 Q HN 0.073 nan 8.270 nan 0.000 0.408 97 P HA -0.116 nan 4.420 nan 0.000 0.223 97 P C 0.358 177.659 177.300 0.003 0.000 1.151 97 P CA 0.893 64.005 63.100 0.020 0.000 0.787 97 P CB 0.545 32.291 31.700 0.077 0.000 0.788 98 D N -0.858 119.543 120.400 0.002 0.000 2.312 98 D HA -0.043 4.597 4.640 0.001 0.000 0.211 98 D C 1.746 178.044 176.300 -0.003 0.000 0.964 98 D CA 0.686 54.688 54.000 0.004 0.000 0.877 98 D CB 0.006 40.810 40.800 0.006 0.000 0.924 98 D HN 0.209 nan 8.370 nan 0.000 0.515 99 L N -0.742 120.455 121.223 -0.044 0.000 2.586 99 L HA 0.303 4.644 4.340 0.001 0.000 0.204 99 L C 0.087 176.817 176.870 -0.233 0.000 1.053 99 L CA 0.394 55.191 54.840 -0.072 0.000 0.856 99 L CB 0.703 42.716 42.059 -0.077 0.000 1.192 99 L HN -0.258 nan 8.230 nan 0.000 0.484 100 I N 1.729 122.089 120.570 -0.351 0.000 2.355 100 I HA 0.326 4.497 4.170 0.001 0.000 0.288 100 I C -0.578 175.416 176.117 -0.205 0.000 0.999 100 I CA -0.651 60.326 61.300 -0.539 0.000 1.163 100 I CB 1.158 38.763 38.000 -0.658 0.000 1.316 100 I HN -0.025 nan 8.210 nan 0.000 0.454 101 K N 5.209 125.549 120.400 -0.099 0.000 2.258 101 K HA 0.519 4.839 4.320 0.001 0.000 0.236 101 K C -0.237 176.365 176.600 0.003 0.000 1.008 101 K CA -1.167 55.111 56.287 -0.015 0.000 0.869 101 K CB 1.278 33.796 32.500 0.031 0.000 1.171 101 K HN 0.460 nan 8.250 nan 0.000 0.447 102 R N -0.116 120.391 120.500 0.012 0.000 2.523 102 R HA -0.009 4.332 4.340 0.001 0.000 0.281 102 R C 0.921 177.225 176.300 0.006 0.000 0.969 102 R CA 1.996 58.097 56.100 0.002 0.000 1.093 102 R CB -0.267 30.031 30.300 -0.004 0.000 0.917 102 R HN 0.929 nan 8.270 nan 0.000 0.408 103 G N 2.728 111.522 108.800 -0.011 0.000 2.253 103 G HA2 -0.262 3.699 3.960 0.001 0.000 0.251 103 G HA3 -0.262 3.699 3.960 0.001 0.000 0.251 103 G C -0.136 174.785 174.900 0.035 0.000 0.998 103 G CA 0.238 45.332 45.100 -0.010 0.000 0.621 103 G HN 0.645 nan 8.290 nan 0.000 0.524 104 D N 0.476 120.920 120.400 0.072 0.000 2.400 104 D HA 0.477 5.118 4.640 0.001 0.000 0.238 104 D C 0.794 177.179 176.300 0.142 0.000 1.157 104 D CA 0.346 54.442 54.000 0.159 0.000 0.889 104 D CB 0.805 41.745 40.800 0.234 0.000 1.199 104 D HN 0.370 nan 8.370 nan 0.000 0.436 105 I N 0.995 121.677 120.570 0.187 0.000 2.404 105 I HA 0.215 4.386 4.170 0.001 0.000 0.293 105 I C -0.350 175.876 176.117 0.181 0.000 0.992 105 I CA -0.630 60.745 61.300 0.124 0.000 1.149 105 I CB 1.804 39.837 38.000 0.055 0.000 1.315 105 I HN 0.194 nan 8.210 nan 0.000 0.446 106 C N 7.829 127.207 119.300 0.131 0.000 2.369 106 C HA 0.609 5.070 4.460 0.001 0.000 0.322 106 C C -0.223 174.816 174.990 0.081 0.000 1.258 106 C CA -0.546 58.558 59.018 0.144 0.000 1.487 106 C CB 0.028 27.844 27.740 0.126 0.000 2.165 106 C HN 0.654 nan 8.230 nan 0.000 0.483 107 I N 5.644 126.253 120.570 0.065 0.000 2.321 107 I HA 0.353 4.523 4.170 0.001 0.000 0.291 107 I C -0.090 176.116 176.117 0.148 0.000 0.998 107 I CA -0.018 61.301 61.300 0.031 0.000 1.227 107 I CB 0.837 38.771 38.000 -0.109 0.000 1.368 107 I HN 0.577 nan 8.210 nan 0.000 0.466 108 C N 5.293 124.691 119.300 0.164 0.000 2.351 108 C HA 0.272 4.732 4.460 0.001 0.000 0.326 108 C C 1.452 176.556 174.990 0.191 0.000 1.272 108 C CA -0.764 58.359 59.018 0.175 0.000 1.650 108 C CB 0.910 28.700 27.740 0.083 0.000 2.257 108 C HN 0.817 nan 8.230 nan 0.000 0.505 109 N N 1.289 120.038 118.700 0.081 0.000 2.299 109 N HA 0.219 4.960 4.740 0.001 0.000 0.187 109 N C -0.059 175.390 175.510 -0.102 0.000 1.099 109 N CA 0.256 53.224 53.050 -0.137 0.000 0.867 109 N CB 0.584 38.716 38.487 -0.592 0.000 0.974 109 N HN 0.763 nan 8.380 nan 0.000 0.477 110 A N -0.496 122.291 122.820 -0.056 0.000 2.599 110 A HA 0.829 5.149 4.320 0.001 0.000 0.290 110 A C -1.790 175.767 177.584 -0.045 0.000 1.101 110 A CA -0.258 51.743 52.037 -0.059 0.000 0.674 110 A CB 1.150 20.104 19.000 -0.076 0.000 1.277 110 A HN 0.433 nan 8.150 nan 0.000 0.419 111 A N -0.307 122.480 122.820 -0.054 0.000 2.572 111 A HA 0.681 5.002 4.320 0.001 0.000 0.295 111 A C -0.979 176.550 177.584 -0.092 0.000 1.072 111 A CA -0.431 51.567 52.037 -0.064 0.000 0.691 111 A CB 1.070 20.048 19.000 -0.038 0.000 1.291 111 A HN 1.667 nan 8.150 nan 0.000 0.404 112 V N 1.978 121.798 119.914 -0.156 0.000 2.470 112 V HA 0.175 4.296 4.120 0.001 0.000 0.276 112 V C 0.827 176.867 176.094 -0.091 0.000 1.040 112 V CA 0.041 62.213 62.300 -0.214 0.000 1.008 112 V CB 0.550 32.045 31.823 -0.547 0.000 0.990 112 V HN 0.801 nan 8.190 nan 0.000 0.477 113 R N 3.205 123.701 120.500 -0.006 0.000 4.556 113 R HA 0.109 4.449 4.340 0.001 0.000 0.197 113 R C 0.579 177.005 176.300 0.209 0.000 1.791 113 R CA -0.017 56.138 56.100 0.090 0.000 1.526 113 R CB -0.124 30.208 30.300 0.055 0.000 1.410 113 R HN 0.718 nan 8.270 nan 0.000 0.826 114 E N 2.459 122.722 120.200 0.106 0.000 2.452 114 E HA -0.043 4.308 4.350 0.001 0.000 0.293 114 E C -0.395 176.268 176.600 0.106 0.000 1.535 114 E CA -0.243 56.227 56.400 0.116 0.000 1.816 114 E CB -0.004 29.756 29.700 0.101 0.000 1.494 114 E HN 0.394 nan 8.360 nan 0.000 0.464 115 D N -0.891 119.603 120.400 0.157 0.000 2.712 115 D HA 0.175 4.815 4.640 0.001 0.000 0.252 115 D C 0.714 177.108 176.300 0.156 0.000 1.123 115 D CA -0.690 53.389 54.000 0.132 0.000 1.109 115 D CB 0.855 41.726 40.800 0.119 0.000 1.313 115 D HN 0.008 nan 8.370 nan 0.000 0.629 116 R N -0.691 119.885 120.500 0.127 0.000 2.194 116 R HA 0.201 4.541 4.340 0.001 0.000 0.194 116 R C 1.869 178.261 176.300 0.154 0.000 0.985 116 R CA 0.666 56.838 56.100 0.120 0.000 1.104 116 R CB -0.836 29.491 30.300 0.045 0.000 1.092 116 R HN 0.282 nan 8.270 nan 0.000 0.555 117 V N 1.076 121.047 119.914 0.095 0.000 2.392 117 V HA -0.226 3.895 4.120 0.001 0.000 0.249 117 V C 1.895 178.015 176.094 0.043 0.000 1.059 117 V CA 2.614 64.946 62.300 0.053 0.000 1.051 117 V CB -0.440 31.396 31.823 0.022 0.000 0.658 117 V HN 0.657 nan 8.190 nan 0.000 0.455 118 S N -0.906 114.821 115.700 0.045 0.000 2.382 118 S HA -0.287 4.184 4.470 0.001 0.000 0.228 118 S C 1.880 176.404 174.600 -0.126 0.000 1.027 118 S CA 1.761 59.927 58.200 -0.057 0.000 0.991 118 S CB -0.928 62.213 63.200 -0.098 0.000 0.823 118 S HN 0.824 nan 8.310 nan 0.000 0.469 119 H N 1.112 120.182 119.070 -0.001 0.000 2.495 119 H HA 0.188 4.745 4.556 0.001 0.000 0.287 119 H C 1.831 177.137 175.328 -0.036 0.000 1.033 119 H CA 1.223 57.267 56.048 -0.006 0.000 1.307 119 H CB -0.098 29.677 29.762 0.022 0.000 1.401 119 H HN 0.419 nan 8.280 nan 0.000 0.555 120 L N 0.493 121.756 121.223 0.067 0.000 2.492 120 L HA -0.027 4.314 4.340 0.001 0.000 0.223 120 L C 1.942 178.783 176.870 -0.049 0.000 1.132 120 L CA 0.291 55.138 54.840 0.012 0.000 0.850 120 L CB 0.054 42.123 42.059 0.018 0.000 0.966 120 L HN 0.169 nan 8.230 nan 0.000 0.454 121 L N -1.163 120.010 121.223 -0.083 0.000 2.357 121 L HA 0.250 4.591 4.340 0.001 0.000 0.211 121 L C 0.149 176.875 176.870 -0.240 0.000 1.075 121 L CA 0.218 54.975 54.840 -0.137 0.000 0.830 121 L CB 0.642 42.630 42.059 -0.119 0.000 0.996 121 L HN 0.091 nan 8.230 nan 0.000 0.467 122 I N -2.130 118.270 120.570 -0.282 0.000 2.842 122 I HA 0.295 4.465 4.170 0.001 0.000 0.297 122 I C -0.570 175.360 176.117 -0.312 0.000 1.380 122 I CA -0.607 60.437 61.300 -0.427 0.000 1.018 122 I CB 1.516 39.174 38.000 -0.571 0.000 1.311 122 I HN -0.043 nan 8.210 nan 0.000 0.439 123 H N 4.803 123.838 119.070 -0.058 0.000 3.038 123 H HA 0.082 4.639 4.556 0.001 0.000 0.338 123 H C 1.222 176.583 175.328 0.054 0.000 1.041 123 H CA 0.964 57.029 56.048 0.030 0.000 1.394 123 H CB 0.446 30.237 29.762 0.048 0.000 1.357 123 H HN 0.877 nan 8.280 nan 0.000 0.600 124 G N 2.587 111.533 108.800 0.243 0.000 2.479 124 G HA2 -0.257 3.703 3.960 0.001 0.000 0.220 124 G HA3 -0.257 3.703 3.960 0.001 0.000 0.220 124 G C 1.099 176.105 174.900 0.176 0.000 1.115 124 G CA 0.534 45.760 45.100 0.211 0.000 0.757 124 G HN 0.543 nan 8.290 nan 0.000 0.560 125 D N -0.568 119.947 120.400 0.191 0.000 2.310 125 D HA -0.019 4.622 4.640 0.001 0.000 0.212 125 D C 0.670 177.063 176.300 0.154 0.000 0.965 125 D CA -0.040 54.048 54.000 0.148 0.000 0.879 125 D CB -0.112 40.761 40.800 0.123 0.000 0.921 125 D HN 0.287 nan 8.370 nan 0.000 0.510 126 F N 2.675 122.642 119.950 0.028 0.000 2.529 126 F HA 0.176 4.704 4.527 0.001 0.000 0.365 126 F C -1.810 173.976 175.800 -0.024 0.000 1.102 126 F CA -1.992 56.010 58.000 0.002 0.000 1.271 126 F CB 0.551 39.545 39.000 -0.010 0.000 1.120 126 F HN -0.166 nan 8.300 nan 0.000 0.579 127 P HA 0.207 nan 4.420 nan 0.000 0.279 127 P C -1.574 175.649 177.300 -0.128 0.000 1.239 127 P CA -0.493 62.480 63.100 -0.213 0.000 0.789 127 P CB 1.224 32.760 31.700 -0.272 0.000 0.933 128 A N 3.202 125.994 122.820 -0.047 0.000 2.415 128 A HA 0.454 4.774 4.320 0.001 0.000 0.309 128 A C -0.240 177.309 177.584 -0.057 0.000 1.356 128 A CA -0.407 51.616 52.037 -0.022 0.000 0.998 128 A CB -0.310 18.683 19.000 -0.012 0.000 1.145 128 A HN 0.464 nan 8.150 nan 0.000 0.545 129 V N 3.071 122.947 119.914 -0.064 0.000 2.789 129 V HA 0.808 4.929 4.120 0.001 0.000 0.311 129 V C 0.555 176.619 176.094 -0.051 0.000 1.073 129 V CA 0.209 62.463 62.300 -0.076 0.000 0.921 129 V CB 2.016 33.772 31.823 -0.112 0.000 1.009 129 V HN 1.104 nan 8.190 nan 0.000 0.426 130 G N 3.047 111.817 108.800 -0.051 0.000 2.528 130 G HA2 0.399 4.360 3.960 0.001 0.000 0.289 130 G HA3 0.399 4.360 3.960 0.001 0.000 0.289 130 G C -0.679 174.214 174.900 -0.012 0.000 1.192 130 G CA -0.388 44.694 45.100 -0.029 0.000 0.921 130 G HN 0.915 nan 8.290 nan 0.000 0.512 131 D N -0.867 119.539 120.400 0.010 0.000 2.389 131 D HA 0.104 4.744 4.640 0.001 0.000 0.247 131 D C 1.091 177.438 176.300 0.078 0.000 1.128 131 D CA -0.466 53.562 54.000 0.046 0.000 0.884 131 D CB 0.539 41.361 40.800 0.037 0.000 1.194 131 D HN 0.125 nan 8.370 nan 0.000 0.441 132 F N 3.173 123.126 119.950 0.005 0.000 2.065 132 F HA -0.212 4.316 4.527 0.001 0.000 0.298 132 F C 1.698 177.556 175.800 0.097 0.000 1.112 132 F CA 1.711 59.735 58.000 0.040 0.000 1.212 132 F CB -0.086 38.923 39.000 0.016 0.000 0.975 132 F HN 0.463 nan 8.300 nan 0.000 0.476 133 D N -0.053 120.328 120.400 -0.032 0.000 2.144 133 D HA -0.152 4.489 4.640 0.001 0.000 0.199 133 D C 2.537 178.737 176.300 -0.167 0.000 0.984 133 D CA 1.581 55.504 54.000 -0.128 0.000 0.834 133 D CB -0.450 40.370 40.800 0.034 0.000 0.955 133 D HN 0.266 nan 8.370 nan 0.000 0.465 134 V N 0.633 120.497 119.914 -0.084 0.000 2.270 134 V HA -0.266 3.855 4.120 0.001 0.000 0.245 134 V C 2.224 178.267 176.094 -0.085 0.000 1.043 134 V CA 1.404 63.662 62.300 -0.070 0.000 1.014 134 V CB -0.749 31.052 31.823 -0.035 0.000 0.645 134 V HN 0.148 nan 8.190 nan 0.000 0.447 135 Y N 1.546 121.717 120.300 -0.215 0.000 2.069 135 Y HA -0.352 4.198 4.550 0.001 0.000 0.278 135 Y C 2.399 178.125 175.900 -0.291 0.000 1.175 135 Y CA 2.437 60.406 58.100 -0.218 0.000 1.134 135 Y CB -0.493 37.851 38.460 -0.194 0.000 0.965 135 Y HN 0.397 nan 8.280 nan 0.000 0.498 136 D N -1.273 118.882 120.400 -0.409 0.000 2.144 136 D HA -0.155 4.485 4.640 0.001 0.000 0.199 136 D C 2.022 178.142 176.300 -0.299 0.000 0.984 136 D CA 1.995 55.708 54.000 -0.478 0.000 0.834 136 D CB -0.232 40.094 40.800 -0.790 0.000 0.955 136 D HN 0.429 nan 8.370 nan 0.000 0.465 137 T N 0.050 114.461 114.554 -0.238 0.000 2.737 137 T HA -0.076 4.274 4.350 0.001 0.000 0.265 137 T C 2.093 176.700 174.700 -0.155 0.000 1.038 137 T CA 0.744 62.751 62.100 -0.154 0.000 1.144 137 T CB -0.299 68.501 68.868 -0.113 0.000 0.866 137 T HN 0.128 nan 8.240 nan 0.000 0.434 138 L N 1.265 122.379 121.223 -0.183 0.000 1.989 138 L HA -0.174 4.167 4.340 0.001 0.000 0.211 138 L C 2.687 179.436 176.870 -0.202 0.000 1.071 138 L CA 1.213 55.947 54.840 -0.178 0.000 0.749 138 L CB -0.635 41.316 42.059 -0.179 0.000 0.890 138 L HN 0.218 nan 8.230 nan 0.000 0.431 139 N N 0.076 118.595 118.700 -0.300 0.000 2.104 139 N HA -0.200 4.541 4.740 0.001 0.000 0.190 139 N C 1.803 177.210 175.510 -0.171 0.000 1.024 139 N CA 1.402 54.285 53.050 -0.277 0.000 0.853 139 N CB -0.138 38.119 38.487 -0.384 0.000 1.008 139 N HN 0.372 nan 8.380 nan 0.000 0.424 140 K N 0.051 120.361 120.400 -0.149 0.000 2.103 140 K HA 0.048 4.368 4.320 0.001 0.000 0.204 140 K C 2.205 178.762 176.600 -0.071 0.000 1.052 140 K CA 0.677 56.907 56.287 -0.094 0.000 0.945 140 K CB 0.005 32.457 32.500 -0.079 0.000 0.722 140 K HN 0.181 nan 8.250 nan 0.000 0.443 141 C N 0.518 119.774 119.300 -0.074 0.000 2.440 141 C HA -0.043 4.417 4.460 0.001 0.000 0.278 141 C C 2.826 177.788 174.990 -0.047 0.000 1.295 141 C CA 0.735 59.724 59.018 -0.048 0.000 1.738 141 C CB -0.792 26.922 27.740 -0.044 0.000 1.987 141 C HN 0.525 nan 8.230 nan 0.000 0.492 142 A N 0.071 122.849 122.820 -0.070 0.000 1.858 142 A HA -0.284 4.037 4.320 0.001 0.000 0.216 142 A C 2.144 179.693 177.584 -0.057 0.000 1.190 142 A CA 1.996 53.993 52.037 -0.066 0.000 0.617 142 A CB -0.839 18.106 19.000 -0.091 0.000 0.827 142 A HN 0.692 nan 8.150 nan 0.000 0.443 143 Q N -0.582 119.179 119.800 -0.065 0.000 2.084 143 Q HA -0.238 4.102 4.340 0.001 0.000 0.202 143 Q C 2.030 178.009 176.000 -0.036 0.000 0.978 143 Q CA 1.839 57.611 55.803 -0.052 0.000 0.844 143 Q CB -0.188 28.518 28.738 -0.054 0.000 0.898 143 Q HN 0.784 nan 8.270 nan 0.000 0.426 144 E N -0.160 120.021 120.200 -0.031 0.000 2.171 144 E HA -0.185 4.166 4.350 0.001 0.000 0.197 144 E C 1.244 177.838 176.600 -0.011 0.000 0.997 144 E CA 1.050 57.438 56.400 -0.018 0.000 0.810 144 E CB 0.045 29.736 29.700 -0.014 0.000 0.738 144 E HN 0.433 nan 8.360 nan 0.000 0.467 145 L N 0.567 121.783 121.223 -0.013 0.000 2.667 145 L HA 0.137 4.478 4.340 0.001 0.000 0.232 145 L C -0.044 176.821 176.870 -0.009 0.000 1.138 145 L CA -0.305 54.533 54.840 -0.004 0.000 0.921 145 L CB 0.044 42.105 42.059 0.003 0.000 1.180 145 L HN 0.052 nan 8.230 nan 0.000 0.487 146 N N 0.942 119.631 118.700 -0.018 0.000 2.705 146 N HA -0.150 4.590 4.740 0.001 0.000 0.255 146 N C -0.648 174.847 175.510 -0.025 0.000 1.008 146 N CA 0.427 53.463 53.050 -0.024 0.000 0.742 146 N CB -1.070 37.407 38.487 -0.018 0.000 0.906 146 N HN 0.042 nan 8.380 nan 0.000 0.541 147 V N 1.181 121.076 119.914 -0.032 0.000 2.334 147 V HA 0.301 4.421 4.120 0.001 0.000 0.281 147 V C -1.784 174.273 176.094 -0.061 0.000 1.016 147 V CA -1.425 60.855 62.300 -0.033 0.000 0.832 147 V CB 1.769 33.579 31.823 -0.023 0.000 0.999 147 V HN 0.022 nan 8.190 nan 0.000 0.439 148 P HA 0.210 nan 4.420 nan 0.000 0.265 148 P C -0.620 176.584 177.300 -0.161 0.000 1.193 148 P CA 0.249 63.265 63.100 -0.140 0.000 0.765 148 P CB 0.692 32.304 31.700 -0.148 0.000 0.823 149 V N 0.347 120.127 119.914 -0.222 0.000 3.040 149 V HA 0.622 4.742 4.120 0.001 0.000 0.312 149 V C -0.753 175.141 176.094 -0.334 0.000 1.115 149 V CA -1.029 61.159 62.300 -0.187 0.000 0.998 149 V CB 1.672 33.439 31.823 -0.094 0.000 1.042 149 V HN 0.182 nan 8.190 nan 0.000 0.433 150 F N 1.414 121.361 119.950 -0.005 0.000 2.403 150 F HA 0.631 5.158 4.527 0.001 0.000 0.326 150 F C 0.724 176.534 175.800 0.017 0.000 1.081 150 F CA -0.356 57.651 58.000 0.011 0.000 1.041 150 F CB 1.458 40.470 39.000 0.020 0.000 1.234 150 F HN 0.556 nan 8.300 nan 0.000 0.503 151 N N 0.374 119.220 118.700 0.243 0.000 2.225 151 N HA 0.719 5.460 4.740 0.001 0.000 0.298 151 N C -0.367 175.266 175.510 0.206 0.000 1.076 151 N CA -0.420 52.758 53.050 0.214 0.000 0.792 151 N CB 2.201 40.829 38.487 0.236 0.000 1.498 151 N HN 0.851 nan 8.380 nan 0.000 0.474 152 G N 0.262 109.169 108.800 0.178 0.000 2.325 152 G HA2 0.286 4.246 3.960 0.001 0.000 0.295 152 G HA3 0.286 4.246 3.960 0.001 0.000 0.295 152 G C -1.508 173.435 174.900 0.071 0.000 1.274 152 G CA -0.746 44.421 45.100 0.112 0.000 0.857 152 G HN 0.381 nan 8.290 nan 0.000 0.499 153 I N 1.261 121.851 120.570 0.032 0.000 2.428 153 I HA 0.443 4.614 4.170 0.001 0.000 0.289 153 I C 0.683 176.793 176.117 -0.011 0.000 1.019 153 I CA -0.322 60.977 61.300 -0.003 0.000 1.351 153 I CB 1.741 39.726 38.000 -0.025 0.000 1.412 153 I HN 0.348 nan 8.210 nan 0.000 0.513 154 S N 4.984 120.670 115.700 -0.022 0.000 2.525 154 S HA 0.380 4.851 4.470 0.001 0.000 0.278 154 S C -0.325 174.223 174.600 -0.086 0.000 1.234 154 S CA -0.724 57.456 58.200 -0.033 0.000 1.058 154 S CB 0.920 64.116 63.200 -0.008 0.000 0.983 154 S HN 0.307 nan 8.310 nan 0.000 0.495 155 V N 5.486 125.334 119.914 -0.110 0.000 2.446 155 V HA 0.183 4.304 4.120 0.001 0.000 0.276 155 V C 0.261 176.310 176.094 -0.075 0.000 1.030 155 V CA -0.111 62.093 62.300 -0.161 0.000 1.033 155 V CB 0.632 32.365 31.823 -0.151 0.000 0.993 155 V HN 0.893 nan 8.190 nan 0.000 0.477 156 S N 4.087 119.751 115.700 -0.060 0.000 2.464 156 S HA 0.313 4.784 4.470 0.001 0.000 0.313 156 S C 0.178 174.788 174.600 0.017 0.000 1.078 156 S CA -0.262 57.937 58.200 -0.001 0.000 1.096 156 S CB 0.925 64.134 63.200 0.016 0.000 1.032 156 S HN 0.781 nan 8.310 nan 0.000 0.498 157 S N 1.700 117.419 115.700 0.031 0.000 2.451 157 S HA 0.266 4.737 4.470 0.001 0.000 0.301 157 S C 0.344 174.985 174.600 0.068 0.000 1.116 157 S CA -0.765 57.466 58.200 0.051 0.000 1.093 157 S CB 0.773 64.001 63.200 0.046 0.000 1.017 157 S HN 0.512 nan 8.310 nan 0.000 0.482 158 D N 2.994 123.435 120.400 0.070 0.000 2.378 158 D HA 0.024 4.665 4.640 0.001 0.000 0.222 158 D C 0.300 176.653 176.300 0.088 0.000 0.980 158 D CA 0.884 54.928 54.000 0.072 0.000 0.907 158 D CB -0.010 40.826 40.800 0.060 0.000 0.899 158 D HN 0.508 nan 8.370 nan 0.000 0.527 159 M N 0.186 119.839 119.600 0.090 0.000 2.072 159 M HA 0.144 4.624 4.480 0.001 0.000 0.331 159 M C -0.291 176.077 176.300 0.113 0.000 1.004 159 M CA -0.630 54.735 55.300 0.107 0.000 0.952 159 M CB 1.243 33.895 32.600 0.086 0.000 1.511 159 M HN -0.070 nan 8.290 nan 0.000 0.422 160 Y N 4.872 125.166 120.300 -0.011 0.000 2.301 160 Y HA 0.168 4.718 4.550 0.001 0.000 0.295 160 Y C -0.696 175.141 175.900 -0.105 0.000 1.119 160 Y CA 0.934 58.970 58.100 -0.107 0.000 1.162 160 Y CB 0.573 38.865 38.460 -0.280 0.000 1.046 160 Y HN 0.589 nan 8.280 nan 0.000 0.538 161 Y N 3.390 123.882 120.300 0.321 0.000 2.491 161 Y HA 0.346 4.897 4.550 0.001 0.000 0.334 161 Y C -2.048 173.930 175.900 0.129 0.000 0.969 161 Y CA -3.006 55.237 58.100 0.239 0.000 1.241 161 Y CB 0.295 38.883 38.460 0.212 0.000 1.105 161 Y HN 0.049 nan 8.280 nan 0.000 0.503 162 P HA 0.109 nan 4.420 nan 0.000 0.274 162 P C -0.786 176.586 177.300 0.120 0.000 1.231 162 P CA -0.346 62.828 63.100 0.124 0.000 0.790 162 P CB 1.237 32.971 31.700 0.057 0.000 0.951 163 N N 0.640 119.389 118.700 0.082 0.000 2.671 163 N HA 0.197 4.938 4.740 0.001 0.000 0.303 163 N C 0.051 175.587 175.510 0.043 0.000 1.277 163 N CA -0.722 52.365 53.050 0.062 0.000 0.933 163 N CB 0.777 39.295 38.487 0.052 0.000 1.190 163 N HN 0.211 nan 8.380 nan 0.000 0.600 164 K N -0.245 120.175 120.400 0.033 0.000 2.410 164 K HA 0.352 4.673 4.320 0.001 0.000 0.200 164 K C 0.624 177.233 176.600 0.016 0.000 1.023 164 K CA 0.048 56.349 56.287 0.023 0.000 1.149 164 K CB -0.081 32.431 32.500 0.021 0.000 0.859 164 K HN 0.493 nan 8.250 nan 0.000 0.514 165 I N 0.226 120.807 120.570 0.017 0.000 2.900 165 I HA 0.034 4.205 4.170 0.001 0.000 0.251 165 I C 0.552 176.674 176.117 0.009 0.000 1.102 165 I CA 0.205 61.512 61.300 0.012 0.000 1.457 165 I CB 0.344 38.352 38.000 0.013 0.000 1.285 165 I HN -0.031 nan 8.210 nan 0.000 0.459 166 I N 2.771 123.348 120.570 0.012 0.000 2.321 166 I HA 0.319 4.490 4.170 0.001 0.000 0.291 166 I C -2.283 173.838 176.117 0.008 0.000 0.998 166 I CA -2.231 59.073 61.300 0.008 0.000 1.227 166 I CB 0.140 38.147 38.000 0.011 0.000 1.368 166 I HN -0.173 nan 8.210 nan 0.000 0.466 167 P HA 0.022 nan 4.420 nan 0.000 0.265 167 P C 0.181 177.479 177.300 -0.003 0.000 1.193 167 P CA 0.178 63.274 63.100 -0.006 0.000 0.765 167 P CB 0.533 32.221 31.700 -0.021 0.000 0.823 168 S N 2.477 118.180 115.700 0.005 0.000 2.558 168 S HA 0.018 4.489 4.470 0.001 0.000 0.288 168 S C 1.104 175.701 174.600 -0.005 0.000 1.318 168 S CA -0.172 58.035 58.200 0.011 0.000 1.056 168 S CB 0.154 63.360 63.200 0.009 0.000 0.853 168 S HN 0.281 nan 8.310 nan 0.000 0.505 169 R N 3.489 123.984 120.500 -0.008 0.000 2.313 169 R HA 0.192 4.532 4.340 0.001 0.000 0.199 169 R C 1.631 177.893 176.300 -0.064 0.000 0.958 169 R CA 0.142 56.169 56.100 -0.121 0.000 1.047 169 R CB -0.193 29.971 30.300 -0.228 0.000 0.955 169 R HN 0.643 nan 8.270 nan 0.000 0.481 170 L N 0.533 121.817 121.223 0.102 0.000 2.046 170 L HA -0.214 4.126 4.340 0.001 0.000 0.208 170 L C 2.508 179.568 176.870 0.317 0.000 1.077 170 L CA 1.522 56.495 54.840 0.222 0.000 0.747 170 L CB -0.372 41.746 42.059 0.098 0.000 0.896 170 L HN 0.321 nan 8.230 nan 0.000 0.432 171 E N 0.259 120.583 120.200 0.207 0.000 2.051 171 E HA -0.251 4.099 4.350 0.001 0.000 0.192 171 E C 1.677 178.243 176.600 -0.057 0.000 0.991 171 E CA 1.512 57.896 56.400 -0.026 0.000 0.799 171 E CB 0.116 29.713 29.700 -0.173 0.000 0.748 171 E HN 0.415 nan 8.360 nan 0.000 0.449 172 D N -0.181 120.149 120.400 -0.116 0.000 2.116 172 D HA -0.209 4.432 4.640 0.001 0.000 0.193 172 D C 1.756 177.984 176.300 -0.119 0.000 0.998 172 D CA 1.385 55.271 54.000 -0.189 0.000 0.836 172 D CB -0.585 39.996 40.800 -0.364 0.000 0.951 172 D HN 0.420 nan 8.370 nan 0.000 0.449 173 Y N 0.354 120.676 120.300 0.038 0.000 2.373 173 Y HA -0.119 4.432 4.550 0.001 0.000 0.293 173 Y C 2.780 178.710 175.900 0.049 0.000 1.129 173 Y CA 0.716 58.839 58.100 0.039 0.000 1.226 173 Y CB -0.066 38.417 38.460 0.038 0.000 1.000 173 Y HN -0.094 nan 8.280 nan 0.000 0.549 174 S N 0.554 116.386 115.700 0.220 0.000 2.359 174 S HA -0.221 4.250 4.470 0.001 0.000 0.224 174 S C 1.913 176.555 174.600 0.069 0.000 1.035 174 S CA 1.607 59.900 58.200 0.156 0.000 1.018 174 S CB -0.164 63.136 63.200 0.167 0.000 0.876 174 S HN 0.400 nan 8.310 nan 0.000 0.448 175 K N 0.738 121.153 120.400 0.025 0.000 2.147 175 K HA 0.066 4.387 4.320 0.001 0.000 0.205 175 K C 2.037 178.654 176.600 0.028 0.000 1.049 175 K CA 1.115 57.401 56.287 -0.001 0.000 0.936 175 K CB -0.264 32.215 32.500 -0.035 0.000 0.722 175 K HN 0.416 nan 8.250 nan 0.000 0.446 176 A N 1.161 124.021 122.820 0.067 0.000 2.235 176 A HA -0.042 4.279 4.320 0.001 0.000 0.208 176 A C 0.074 177.708 177.584 0.083 0.000 1.172 176 A CA 0.313 52.404 52.037 0.089 0.000 0.786 176 A CB -0.174 18.924 19.000 0.163 0.000 0.804 176 A HN 0.412 nan 8.150 nan 0.000 0.479 177 N N -2.505 116.240 118.700 0.074 0.000 2.952 177 N HA -0.149 4.591 4.740 0.001 0.000 0.245 177 N C 0.258 175.804 175.510 0.059 0.000 1.029 177 N CA 0.858 53.943 53.050 0.059 0.000 0.870 177 N CB -1.937 36.577 38.487 0.046 0.000 1.121 177 N HN 0.779 nan 8.380 nan 0.000 0.559 178 A N 0.278 123.144 122.820 0.076 0.000 2.511 178 A HA 0.589 4.909 4.320 0.001 0.000 0.242 178 A C 1.502 179.110 177.584 0.040 0.000 1.069 178 A CA 0.755 52.819 52.037 0.046 0.000 0.763 178 A CB 0.427 19.446 19.000 0.032 0.000 1.001 178 A HN 0.416 nan 8.150 nan 0.000 0.498 179 A N 2.364 125.196 122.820 0.019 0.000 1.874 179 A HA 0.387 4.708 4.320 0.001 0.000 0.214 179 A C 1.059 178.627 177.584 -0.027 0.000 1.189 179 A CA 1.813 53.848 52.037 -0.003 0.000 0.615 179 A CB -0.666 18.342 19.000 0.013 0.000 0.830 179 A HN 2.110 nan 8.150 nan 0.000 0.443 180 V N -4.580 115.321 119.914 -0.022 0.000 3.206 180 V HA 0.779 4.899 4.120 0.001 0.000 0.305 180 V C -0.868 175.199 176.094 -0.044 0.000 1.257 180 V CA -0.678 61.599 62.300 -0.039 0.000 1.057 180 V CB 1.386 33.198 31.823 -0.019 0.000 1.075 180 V HN 0.542 nan 8.190 nan 0.000 0.443 181 V N 1.957 121.837 119.914 -0.057 0.000 2.638 181 V HA 0.962 5.083 4.120 0.001 0.000 0.306 181 V C -0.503 175.590 176.094 -0.002 0.000 1.052 181 V CA 0.548 62.815 62.300 -0.054 0.000 0.885 181 V CB 1.567 33.318 31.823 -0.120 0.000 0.999 181 V HN 1.455 nan 8.190 nan 0.000 0.424 182 E N 5.676 125.891 120.200 0.025 0.000 2.245 182 E HA 0.549 4.899 4.350 0.001 0.000 0.199 182 E C -0.301 176.348 176.600 0.081 0.000 0.951 182 E CA -0.564 55.882 56.400 0.077 0.000 0.866 182 E CB 1.054 30.808 29.700 0.090 0.000 2.026 182 E HN 0.400 nan 8.360 nan 0.000 0.436 183 M N -0.825 118.835 119.600 0.100 0.000 2.268 183 M HA 0.355 4.836 4.480 0.001 0.000 0.355 183 M C -0.098 176.243 176.300 0.068 0.000 0.938 183 M CA 0.294 55.648 55.300 0.091 0.000 1.025 183 M CB 0.784 33.452 32.600 0.112 0.000 1.773 183 M HN 0.451 nan 8.290 nan 0.000 0.613 184 E N -0.234 120.007 120.200 0.069 0.000 2.576 184 E HA 0.133 4.484 4.350 0.001 0.000 0.214 184 E C 1.264 177.919 176.600 0.091 0.000 0.859 184 E CA -0.035 56.394 56.400 0.048 0.000 1.399 184 E CB 0.418 30.086 29.700 -0.054 0.000 1.374 184 E HN 0.107 nan 8.360 nan 0.000 0.718 185 L N 1.283 122.546 121.223 0.067 0.000 2.046 185 L HA 0.001 4.342 4.340 0.001 0.000 0.208 185 L C 2.089 178.972 176.870 0.022 0.000 1.077 185 L CA 2.107 56.971 54.840 0.040 0.000 0.747 185 L CB -0.568 41.509 42.059 0.029 0.000 0.896 185 L HN 0.166 nan 8.230 nan 0.000 0.432 186 A N -1.695 121.139 122.820 0.025 0.000 1.940 186 A HA -0.215 4.106 4.320 0.001 0.000 0.219 186 A C 2.264 179.871 177.584 0.038 0.000 1.176 186 A CA 2.309 54.356 52.037 0.016 0.000 0.631 186 A CB -1.186 17.820 19.000 0.009 0.000 0.814 186 A HN 0.508 nan 8.150 nan 0.000 0.446 187 T N 0.124 114.723 114.554 0.075 0.000 2.708 187 T HA -0.151 4.199 4.350 0.001 0.000 0.266 187 T C 1.846 176.642 174.700 0.160 0.000 1.037 187 T CA 1.524 63.695 62.100 0.118 0.000 1.146 187 T CB -0.430 68.516 68.868 0.131 0.000 0.865 187 T HN 0.343 nan 8.240 nan 0.000 0.435 188 L N 0.871 122.177 121.223 0.139 0.000 2.013 188 L HA -0.069 4.272 4.340 0.001 0.000 0.212 188 L C 2.329 179.113 176.870 -0.144 0.000 1.073 188 L CA 1.862 56.563 54.840 -0.232 0.000 0.753 188 L CB -0.645 41.078 42.059 -0.560 0.000 0.890 188 L HN 0.273 nan 8.230 nan 0.000 0.432 189 M N -2.003 117.557 119.600 -0.067 0.000 2.086 189 M HA -0.202 4.278 4.480 0.001 0.000 0.261 189 M C 2.090 178.400 176.300 0.017 0.000 1.067 189 M CA 1.787 57.065 55.300 -0.036 0.000 1.116 189 M CB -0.450 32.136 32.600 -0.023 0.000 1.348 189 M HN 0.167 nan 8.290 nan 0.000 0.407 190 V N 0.747 120.688 119.914 0.046 0.000 2.261 190 V HA -0.275 3.845 4.120 0.001 0.000 0.246 190 V C 2.221 178.344 176.094 0.050 0.000 1.047 190 V CA 1.880 64.235 62.300 0.092 0.000 1.015 190 V CB -0.623 31.236 31.823 0.061 0.000 0.642 190 V HN 0.437 nan 8.190 nan 0.000 0.446 191 I N 0.738 121.326 120.570 0.030 0.000 2.208 191 I HA -0.211 3.960 4.170 0.001 0.000 0.245 191 I C 2.587 178.707 176.117 0.006 0.000 1.097 191 I CA 1.747 63.062 61.300 0.024 0.000 1.363 191 I CB -0.947 37.099 38.000 0.078 0.000 1.051 191 I HN 0.430 nan 8.210 nan 0.000 0.413 192 G N 0.195 108.984 108.800 -0.018 0.000 2.446 192 G HA2 -0.240 3.721 3.960 0.001 0.000 0.217 192 G HA3 -0.240 3.721 3.960 0.001 0.000 0.217 192 G C 1.647 176.558 174.900 0.019 0.000 1.168 192 G CA 1.462 46.547 45.100 -0.025 0.000 0.771 192 G HN 0.292 nan 8.290 nan 0.000 0.551 193 T N 1.499 116.089 114.554 0.059 0.000 2.746 193 T HA -0.028 4.323 4.350 0.001 0.000 0.267 193 T C 2.413 177.171 174.700 0.096 0.000 1.039 193 T CA 0.929 63.099 62.100 0.116 0.000 1.142 193 T CB -0.223 68.794 68.868 0.250 0.000 0.866 193 T HN 0.146 nan 8.240 nan 0.000 0.444 194 L N 0.264 121.513 121.223 0.044 0.000 2.191 194 L HA -0.009 4.331 4.340 0.001 0.000 0.212 194 L C 2.431 179.297 176.870 -0.007 0.000 1.103 194 L CA 1.057 55.882 54.840 -0.024 0.000 0.769 194 L CB -0.368 41.639 42.059 -0.086 0.000 0.908 194 L HN 0.096 nan 8.230 nan 0.000 0.438 195 R N 0.309 120.813 120.500 0.006 0.000 2.393 195 R HA 0.113 4.454 4.340 0.001 0.000 0.244 195 R C 0.006 176.317 176.300 0.018 0.000 0.920 195 R CA -0.117 55.988 56.100 0.008 0.000 1.076 195 R CB 0.239 30.543 30.300 0.007 0.000 1.119 195 R HN 0.226 nan 8.270 nan 0.000 0.524 196 K N 0.598 121.015 120.400 0.028 0.000 3.150 196 K HA -0.126 4.194 4.320 0.001 0.000 0.267 196 K C -0.757 175.862 176.600 0.032 0.000 1.028 196 K CA 0.421 56.730 56.287 0.036 0.000 0.753 196 K CB -1.518 31.005 32.500 0.039 0.000 1.288 196 K HN -0.042 nan 8.250 nan 0.000 0.473 197 V N 0.931 120.855 119.914 0.016 0.000 2.555 197 V HA 0.224 4.345 4.120 0.001 0.000 0.302 197 V C 0.296 176.386 176.094 -0.008 0.000 1.038 197 V CA -0.829 61.470 62.300 -0.001 0.000 0.887 197 V CB 1.923 33.730 31.823 -0.026 0.000 0.991 197 V HN 0.136 nan 8.190 nan 0.000 0.434 198 K N 2.999 123.397 120.400 -0.005 0.000 2.297 198 K HA 0.541 4.861 4.320 0.001 0.000 0.286 198 K C 0.116 176.692 176.600 -0.040 0.000 1.053 198 K CA -0.180 56.105 56.287 -0.003 0.000 0.940 198 K CB 1.162 33.677 32.500 0.024 0.000 1.019 198 K HN 0.925 nan 8.250 nan 0.000 0.475 199 T N -0.971 113.556 114.554 -0.045 0.000 2.916 199 T HA 0.835 5.186 4.350 0.001 0.000 0.292 199 T C 0.051 174.721 174.700 -0.050 0.000 1.064 199 T CA -0.874 61.179 62.100 -0.078 0.000 1.011 199 T CB 2.169 70.967 68.868 -0.118 0.000 1.152 199 T HN 0.632 nan 8.240 nan 0.000 0.510 200 G N -1.350 107.415 108.800 -0.059 0.000 2.559 200 G HA2 0.678 4.638 3.960 0.001 0.000 0.291 200 G HA3 0.678 4.638 3.960 0.001 0.000 0.291 200 G C -0.931 173.955 174.900 -0.023 0.000 1.424 200 G CA -0.441 44.647 45.100 -0.019 0.000 0.786 200 G HN 1.198 nan 8.290 nan 0.000 0.485 201 G N -0.863 107.943 108.800 0.011 0.000 2.740 201 G HA2 0.642 4.602 3.960 0.001 0.000 0.296 201 G HA3 0.642 4.602 3.960 0.001 0.000 0.296 201 G C -1.643 173.270 174.900 0.022 0.000 1.439 201 G CA -0.492 44.618 45.100 0.017 0.000 1.066 201 G HN 0.999 nan 8.290 nan 0.000 0.527 202 I N 1.809 122.386 120.570 0.012 0.000 2.498 202 I HA 0.730 4.901 4.170 0.001 0.000 0.290 202 I C -1.326 174.804 176.117 0.021 0.000 1.032 202 I CA -1.134 60.171 61.300 0.008 0.000 1.073 202 I CB 1.620 39.607 38.000 -0.022 0.000 1.251 202 I HN 0.363 nan 8.210 nan 0.000 0.426 203 L N 7.826 129.067 121.223 0.031 0.000 2.401 203 L HA 0.586 4.926 4.340 0.001 0.000 0.266 203 L C -0.819 176.070 176.870 0.033 0.000 0.991 203 L CA -0.675 54.186 54.840 0.036 0.000 0.818 203 L CB 2.262 44.349 42.059 0.046 0.000 1.321 203 L HN 0.544 nan 8.230 nan 0.000 0.413 204 I N 1.979 122.563 120.570 0.022 0.000 2.377 204 I HA 0.410 4.581 4.170 0.001 0.000 0.293 204 I C -0.495 175.629 176.117 0.012 0.000 0.987 204 I CA -0.779 60.529 61.300 0.013 0.000 1.185 204 I CB 1.785 39.778 38.000 -0.012 0.000 1.341 204 I HN 0.275 nan 8.210 nan 0.000 0.455 205 V N 7.457 127.378 119.914 0.012 0.000 2.470 205 V HA 0.083 4.204 4.120 0.001 0.000 0.276 205 V C 0.522 176.608 176.094 -0.013 0.000 1.040 205 V CA -0.047 62.257 62.300 0.008 0.000 1.008 205 V CB 0.972 32.794 31.823 -0.003 0.000 0.990 205 V HN 0.887 nan 8.190 nan 0.000 0.477 206 D N 2.517 122.915 120.400 -0.002 0.000 2.407 206 D HA 0.355 4.996 4.640 0.001 0.000 0.208 206 D C 0.570 176.816 176.300 -0.090 0.000 1.083 206 D CA 0.770 54.711 54.000 -0.099 0.000 0.844 206 D CB 1.108 41.816 40.800 -0.152 0.000 0.967 206 D HN 0.683 nan 8.370 nan 0.000 0.506 207 G N -1.186 107.678 108.800 0.106 0.000 2.325 207 G HA2 0.355 4.316 3.960 0.001 0.000 0.295 207 G HA3 0.355 4.316 3.960 0.001 0.000 0.295 207 G C -1.896 173.123 174.900 0.199 0.000 1.274 207 G CA -0.290 44.955 45.100 0.241 0.000 0.857 207 G HN 0.325 nan 8.290 nan 0.000 0.499 208 C N 1.939 121.355 119.300 0.193 0.000 2.381 208 C HA 0.742 5.202 4.460 0.001 0.000 0.328 208 C C -1.354 173.377 174.990 -0.431 0.000 1.190 208 C CA -1.543 57.421 59.018 -0.090 0.000 1.369 208 C CB 1.491 29.208 27.740 -0.038 0.000 2.029 208 C HN 0.534 nan 8.230 nan 0.000 0.448 209 P HA -0.079 nan 4.420 nan 0.000 0.222 209 P C 1.212 177.862 177.300 -1.084 0.000 1.147 209 P CA 1.477 63.491 63.100 -1.809 0.000 0.790 209 P CB -0.081 30.673 31.700 -1.576 0.000 0.780 210 F N 0.365 120.048 119.950 -0.445 0.000 2.502 210 F HA 0.001 4.528 4.527 0.001 0.000 0.298 210 F C 1.889 177.597 175.800 -0.153 0.000 1.111 210 F CA 0.680 58.529 58.000 -0.251 0.000 1.445 210 F CB -0.351 38.554 39.000 -0.159 0.000 1.081 210 F HN -0.096 nan 8.300 nan 0.000 0.558 211 K N -1.526 118.877 120.400 0.005 0.000 2.501 211 K HA 0.032 4.353 4.320 0.001 0.000 0.204 211 K C 0.757 177.487 176.600 0.217 0.000 1.067 211 K CA -0.349 56.003 56.287 0.108 0.000 1.060 211 K CB 0.118 32.689 32.500 0.118 0.000 0.873 211 K HN 0.062 nan 8.250 nan 0.000 0.540 212 W N 2.676 123.997 121.300 0.034 0.000 2.338 212 W HA -0.197 4.463 4.660 0.001 0.000 0.304 212 W C 1.488 178.027 176.519 0.034 0.000 1.212 212 W CA 1.581 58.938 57.345 0.021 0.000 1.264 212 W CB -0.844 28.582 29.460 -0.057 0.000 1.142 212 W HN 0.284 nan 8.180 nan 0.000 0.512 213 D N 0.492 121.050 120.400 0.263 0.000 2.392 213 D HA -0.177 4.463 4.640 0.001 0.000 0.228 213 D C 0.816 177.192 176.300 0.126 0.000 1.003 213 D CA 1.137 55.234 54.000 0.162 0.000 0.917 213 D CB -0.844 40.029 40.800 0.122 0.000 0.890 213 D HN 0.517 nan 8.370 nan 0.000 0.532 214 E N -1.638 118.647 120.200 0.143 0.000 2.876 214 E HA 0.356 4.707 4.350 0.001 0.000 0.208 214 E C 0.894 177.568 176.600 0.124 0.000 0.981 214 E CA -0.095 56.373 56.400 0.112 0.000 1.174 214 E CB 0.002 29.756 29.700 0.090 0.000 1.047 214 E HN 0.101 nan 8.360 nan 0.000 0.477 215 G N 1.746 110.640 108.800 0.158 0.000 2.157 215 G HA2 -0.245 3.715 3.960 0.001 0.000 0.239 215 G HA3 -0.245 3.715 3.960 0.001 0.000 0.239 215 G C -0.036 174.982 174.900 0.196 0.000 0.982 215 G CA 0.145 45.338 45.100 0.156 0.000 0.650 215 G HN 0.365 nan 8.290 nan 0.000 0.527 216 D N 0.127 120.675 120.400 0.247 0.000 2.671 216 D HA 0.499 5.140 4.640 0.001 0.000 0.228 216 D C -0.438 176.112 176.300 0.417 0.000 1.102 216 D CA 0.276 54.431 54.000 0.258 0.000 1.044 216 D CB -0.610 40.316 40.800 0.210 0.000 1.113 216 D HN 0.268 nan 8.370 nan 0.000 0.480 217 F N 0.992 121.018 119.950 0.125 0.000 2.725 217 F HA 0.257 4.785 4.527 0.001 0.000 0.311 217 F C -2.064 173.744 175.800 0.014 0.000 1.121 217 F CA -0.879 57.163 58.000 0.069 0.000 0.978 217 F CB 1.707 40.668 39.000 -0.065 0.000 1.274 217 F HN -0.190 nan 8.300 nan 0.000 0.440 218 D N 3.559 123.417 120.400 -0.903 0.000 2.861 218 D HA 0.237 4.878 4.640 0.001 0.000 0.216 218 D C -0.412 175.383 176.300 -0.842 0.000 1.323 218 D CA -0.245 53.399 54.000 -0.594 0.000 0.917 218 D CB 1.282 41.924 40.800 -0.263 0.000 1.582 218 D HN 0.545 nan 8.370 nan 0.000 0.576 219 N N 1.906 120.293 118.700 -0.522 0.000 2.520 219 N HA -0.049 4.692 4.740 0.001 0.000 0.185 219 N C -0.398 175.005 175.510 -0.178 0.000 1.068 219 N CA 0.476 53.365 53.050 -0.268 0.000 0.911 219 N CB -0.044 38.444 38.487 0.001 0.000 0.961 219 N HN 0.365 nan 8.380 nan 0.000 0.446 220 N N 0.456 119.054 118.700 -0.171 0.000 2.406 220 N HA 0.197 4.938 4.740 0.001 0.000 0.251 220 N C -0.569 174.848 175.510 -0.155 0.000 1.069 220 N CA -0.111 52.862 53.050 -0.128 0.000 0.947 220 N CB 0.939 39.371 38.487 -0.091 0.000 1.111 220 N HN 0.061 nan 8.380 nan 0.000 0.497 221 L N 1.833 122.973 121.223 -0.139 0.000 2.380 221 L HA 0.199 4.540 4.340 0.001 0.000 0.273 221 L C 0.149 176.920 176.870 -0.164 0.000 1.138 221 L CA -0.895 53.859 54.840 -0.142 0.000 0.832 221 L CB 0.506 42.497 42.059 -0.112 0.000 1.124 221 L HN 0.221 nan 8.230 nan 0.000 0.454 222 V N 5.737 125.534 119.914 -0.195 0.000 2.536 222 V HA -0.085 4.036 4.120 0.001 0.000 0.287 222 V C -1.193 174.621 176.094 -0.466 0.000 0.979 222 V CA -0.531 61.572 62.300 -0.329 0.000 1.161 222 V CB 0.096 31.743 31.823 -0.294 0.000 0.915 222 V HN 0.741 nan 8.190 nan 0.000 0.467 223 P HA -0.169 nan 4.420 nan 0.000 0.216 223 P C 1.372 178.564 177.300 -0.180 0.000 1.150 223 P CA 1.642 64.604 63.100 -0.231 0.000 0.843 223 P CB -0.008 31.657 31.700 -0.058 0.000 0.787 224 H N -1.719 117.344 119.070 -0.011 0.000 2.415 224 H HA 0.107 4.664 4.556 0.001 0.000 0.297 224 H C 1.726 177.051 175.328 -0.006 0.000 1.048 224 H CA 0.744 56.788 56.048 -0.007 0.000 1.365 224 H CB -0.952 28.808 29.762 -0.003 0.000 1.421 224 H HN 0.134 nan 8.280 nan 0.000 0.533 225 Q N 0.748 120.488 119.800 -0.100 0.000 2.119 225 Q HA -0.041 4.300 4.340 0.001 0.000 0.201 225 Q C 2.557 178.526 176.000 -0.053 0.000 0.972 225 Q CA 0.561 56.339 55.803 -0.042 0.000 0.847 225 Q CB -0.305 28.395 28.738 -0.062 0.000 0.903 225 Q HN 0.346 nan 8.270 nan 0.000 0.433 226 L N 1.213 122.379 121.223 -0.096 0.000 2.027 226 L HA -0.135 4.206 4.340 0.001 0.000 0.206 226 L C 2.255 179.097 176.870 -0.046 0.000 1.074 226 L CA 1.948 56.745 54.840 -0.071 0.000 0.745 226 L CB -0.536 41.468 42.059 -0.090 0.000 0.898 226 L HN 0.204 nan 8.230 nan 0.000 0.433 227 E N -0.618 119.563 120.200 -0.032 0.000 2.097 227 E HA -0.282 4.068 4.350 0.001 0.000 0.196 227 E C 1.844 178.442 176.600 -0.003 0.000 1.000 227 E CA 1.560 57.955 56.400 -0.009 0.000 0.804 227 E CB -0.046 29.666 29.700 0.019 0.000 0.740 227 E HN 0.572 nan 8.360 nan 0.000 0.454 228 N N 0.494 119.198 118.700 0.006 0.000 2.084 228 N HA -0.191 4.549 4.740 0.001 0.000 0.190 228 N C 1.852 177.356 175.510 -0.011 0.000 1.030 228 N CA 1.426 54.480 53.050 0.007 0.000 0.849 228 N CB -0.459 38.038 38.487 0.017 0.000 1.012 228 N HN 0.310 nan 8.380 nan 0.000 0.423 229 M N 0.499 120.088 119.600 -0.018 0.000 2.082 229 M HA -0.155 4.325 4.480 0.001 0.000 0.258 229 M C 1.742 178.017 176.300 -0.041 0.000 1.069 229 M CA 1.546 56.830 55.300 -0.027 0.000 1.102 229 M CB -0.117 32.469 32.600 -0.024 0.000 1.336 229 M HN 0.048 nan 8.290 nan 0.000 0.404 230 I N -0.105 120.437 120.570 -0.047 0.000 2.315 230 I HA -0.286 3.885 4.170 0.001 0.000 0.248 230 I C 2.425 178.487 176.117 -0.090 0.000 1.117 230 I CA 1.140 62.398 61.300 -0.070 0.000 1.404 230 I CB -0.413 37.545 38.000 -0.070 0.000 1.071 230 I HN 0.311 nan 8.210 nan 0.000 0.419 231 K N 0.863 121.230 120.400 -0.054 0.000 2.057 231 K HA -0.155 4.166 4.320 0.001 0.000 0.207 231 K C 2.116 178.704 176.600 -0.021 0.000 1.049 231 K CA 1.504 57.776 56.287 -0.024 0.000 0.931 231 K CB -0.152 32.365 32.500 0.029 0.000 0.714 231 K HN 0.278 nan 8.250 nan 0.000 0.440 232 I N 0.722 121.274 120.570 -0.030 0.000 2.179 232 I HA -0.298 3.872 4.170 0.001 0.000 0.242 232 I C 2.486 178.563 176.117 -0.067 0.000 1.088 232 I CA 1.272 62.549 61.300 -0.039 0.000 1.357 232 I CB -0.376 37.596 38.000 -0.047 0.000 1.051 232 I HN 0.157 nan 8.210 nan 0.000 0.409 233 A N 0.874 123.642 122.820 -0.086 0.000 1.877 233 A HA -0.146 4.175 4.320 0.001 0.000 0.216 233 A C 2.305 179.782 177.584 -0.177 0.000 1.186 233 A CA 1.423 53.390 52.037 -0.117 0.000 0.620 233 A CB -0.844 18.099 19.000 -0.094 0.000 0.822 233 A HN 0.368 nan 8.150 nan 0.000 0.443 234 L N -0.792 120.312 121.223 -0.198 0.000 2.027 234 L HA -0.095 4.245 4.340 0.001 0.000 0.206 234 L C 2.892 179.696 176.870 -0.110 0.000 1.074 234 L CA 1.080 55.748 54.840 -0.287 0.000 0.745 234 L CB -0.946 40.701 42.059 -0.688 0.000 0.898 234 L HN 0.489 nan 8.230 nan 0.000 0.433 235 G N -0.223 108.610 108.800 0.055 0.000 2.476 235 G HA2 -0.304 3.657 3.960 0.001 0.000 0.218 235 G HA3 -0.304 3.657 3.960 0.001 0.000 0.218 235 G C 1.766 176.684 174.900 0.031 0.000 1.164 235 G CA 0.958 46.175 45.100 0.194 0.000 0.768 235 G HN 0.475 nan 8.290 nan 0.000 0.560 236 A N -0.014 122.768 122.820 -0.064 0.000 1.877 236 A HA -0.102 4.218 4.320 0.001 0.000 0.216 236 A C 2.604 180.079 177.584 -0.180 0.000 1.186 236 A CA 1.862 53.833 52.037 -0.109 0.000 0.620 236 A CB -1.092 17.834 19.000 -0.123 0.000 0.822 236 A HN 0.437 nan 8.150 nan 0.000 0.443 237 C N -1.016 118.074 119.300 -0.351 0.000 2.413 237 C HA -0.014 4.447 4.460 0.001 0.000 0.276 237 C C 3.313 178.027 174.990 -0.460 0.000 1.248 237 C CA 0.883 59.517 59.018 -0.640 0.000 1.742 237 C CB -1.427 25.426 27.740 -1.479 0.000 2.017 237 C HN 0.703 nan 8.230 nan 0.000 0.481 238 A N 0.418 123.118 122.820 -0.201 0.000 1.873 238 A HA -0.148 4.172 4.320 0.001 0.000 0.215 238 A C 2.195 179.818 177.584 0.064 0.000 1.186 238 A CA 1.487 53.593 52.037 0.115 0.000 0.616 238 A CB -0.384 18.794 19.000 0.296 0.000 0.823 238 A HN 0.536 nan 8.150 nan 0.000 0.442 239 K N -0.210 120.203 120.400 0.021 0.000 2.063 239 K HA -0.072 4.248 4.320 0.001 0.000 0.208 239 K C 1.887 178.498 176.600 0.019 0.000 1.048 239 K CA 1.279 57.576 56.287 0.017 0.000 0.928 239 K CB -0.666 31.832 32.500 -0.004 0.000 0.713 239 K HN 0.526 nan 8.250 nan 0.000 0.442 240 L N 0.492 121.709 121.223 -0.011 0.000 2.156 240 L HA -0.087 4.254 4.340 0.001 0.000 0.208 240 L C 2.465 179.385 176.870 0.083 0.000 1.095 240 L CA 0.920 55.770 54.840 0.017 0.000 0.770 240 L CB -0.471 41.569 42.059 -0.031 0.000 0.914 240 L HN 0.085 nan 8.230 nan 0.000 0.439 241 A N -0.783 122.078 122.820 0.069 0.000 2.019 241 A HA -0.168 4.152 4.320 0.001 0.000 0.219 241 A C 2.334 180.020 177.584 0.171 0.000 1.164 241 A CA 2.219 54.340 52.037 0.140 0.000 0.644 241 A CB -0.641 18.464 19.000 0.175 0.000 0.805 241 A HN 0.376 nan 8.150 nan 0.000 0.449 242 T N -1.017 113.610 114.554 0.121 0.000 2.939 242 T HA -0.011 4.340 4.350 0.001 0.000 0.254 242 T C 1.984 176.730 174.700 0.076 0.000 1.041 242 T CA 1.324 63.479 62.100 0.092 0.000 1.142 242 T CB -0.060 68.847 68.868 0.064 0.000 0.874 242 T HN 0.533 nan 8.240 nan 0.000 0.452 243 K N 0.145 120.589 120.400 0.074 0.000 2.032 243 K HA -0.150 4.171 4.320 0.001 0.000 0.209 243 K C 2.130 178.765 176.600 0.057 0.000 1.048 243 K CA 1.353 57.673 56.287 0.054 0.000 0.927 243 K CB -0.311 32.219 32.500 0.050 0.000 0.712 243 K HN 0.341 nan 8.250 nan 0.000 0.441 244 Y N 1.171 121.479 120.300 0.015 0.000 2.097 244 Y HA -0.168 4.383 4.550 0.001 0.000 0.282 244 Y C 0.959 176.873 175.900 0.023 0.000 1.152 244 Y CA 1.030 59.142 58.100 0.019 0.000 1.136 244 Y CB -0.731 37.742 38.460 0.021 0.000 0.975 244 Y HN 0.181 nan 8.280 nan 0.000 0.498 245 A N 0.000 122.878 122.820 0.097 0.000 2.254 245 A HA 0.000 4.321 4.320 0.001 0.000 0.244 245 A CA 0.000 52.069 52.037 0.054 0.000 0.836 245 A CB 0.000 19.047 19.000 0.079 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486