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 2iu4_1_B DATA FIRST_RESID 2 DATA SEQUENCE EFYNSTNEIP EEMLKGIDLT YPQLTYLPET GILYDNTYNE KTVPIISGGG DATA SEQUENCE SGHEPAHVGY VGSGMLAAAV TGPLFIPPKS KNILKAIRQV NSGKGVFVII DATA SEQUENCE KNFEADLKEF NEAIKEARTE GIDVRYIVSH DDISVNAYNF HKRHRGVAGT DATA SEQUENCE ILLHKILGAF AKEGGSIDEI EQLALSLSPE IYTLGVALAP VHFPHQKTSF DATA SEQUENCE VLAEDEVSFG IGIXGEPGYR VEKFEGSERI AIELVNKLKA EINWQKKANK DATA SEQUENCE NYILLVNGLG STTLMELYSF QYDVMRLLEL EGLSVKFCKV GNLMTSCDMS DATA SEQUENCE GISLTLCSVK DPKWLDYLNV PTGAFAWLEH H 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.509 176.600 -0.151 0.000 1.382 2 E CA 0.000 56.145 56.400 -0.424 0.000 0.976 2 E CB 0.000 29.573 29.700 -0.212 0.000 0.812 3 F N 0.274 120.031 119.950 -0.321 0.000 2.766 3 F HA 0.535 5.064 4.527 0.004 0.000 0.355 3 F C -1.095 174.676 175.800 -0.050 0.000 1.434 3 F CA -1.245 56.651 58.000 -0.173 0.000 1.139 3 F CB -0.472 38.470 39.000 -0.097 0.000 1.816 3 F HN -0.298 nan 8.300 nan 0.000 0.600 4 Y N 0.998 121.265 120.300 -0.055 0.000 2.426 4 Y HA 0.203 4.756 4.550 0.004 0.000 0.344 4 Y C 0.920 176.798 175.900 -0.036 0.000 1.256 4 Y CA -0.970 57.071 58.100 -0.098 0.000 1.451 4 Y CB 0.308 38.717 38.460 -0.087 0.000 1.342 4 Y HN 0.413 nan 8.280 nan 0.000 0.600 5 N N -0.367 118.394 118.700 0.100 0.000 2.329 5 N HA -0.018 4.725 4.740 0.005 0.000 0.237 5 N C -0.116 175.411 175.510 0.029 0.000 1.258 5 N CA -0.079 52.992 53.050 0.035 0.000 0.866 5 N CB 0.202 38.666 38.487 -0.038 0.000 1.102 5 N HN 0.516 nan 8.380 nan 0.000 0.440 6 S N -0.359 115.356 115.700 0.025 0.000 2.572 6 S HA 0.037 4.510 4.470 0.005 0.000 0.279 6 S C 1.101 175.693 174.600 -0.012 0.000 1.341 6 S CA -0.336 57.873 58.200 0.016 0.000 1.043 6 S CB 0.291 63.503 63.200 0.021 0.000 0.887 6 S HN 0.531 nan 8.310 nan 0.000 0.516 7 T N 2.677 117.222 114.554 -0.015 0.000 3.067 7 T HA 0.040 4.393 4.350 0.005 0.000 0.261 7 T C 1.278 175.974 174.700 -0.007 0.000 1.110 7 T CA 0.789 62.872 62.100 -0.028 0.000 1.113 7 T CB -0.302 68.541 68.868 -0.041 0.000 0.917 7 T HN 0.801 nan 8.240 nan 0.000 0.499 8 N N 0.847 119.548 118.700 0.001 0.000 2.177 8 N HA 0.099 4.842 4.740 0.005 0.000 0.218 8 N C -0.265 175.253 175.510 0.015 0.000 1.182 8 N CA -0.161 52.893 53.050 0.008 0.000 0.882 8 N CB 0.746 39.237 38.487 0.006 0.000 1.052 8 N HN 0.397 nan 8.380 nan 0.000 0.519 9 E N 0.405 120.615 120.200 0.016 0.000 2.390 9 E HA 0.392 4.745 4.350 0.005 0.000 0.277 9 E C -0.660 175.957 176.600 0.028 0.000 0.939 9 E CA -0.876 55.540 56.400 0.025 0.000 0.769 9 E CB 2.180 31.897 29.700 0.028 0.000 1.251 9 E HN -0.052 nan 8.360 nan 0.000 0.450 10 I N 3.202 123.798 120.570 0.043 0.000 2.845 10 I HA -0.040 4.132 4.170 0.005 0.000 0.296 10 I C -1.699 174.439 176.117 0.036 0.000 1.216 10 I CA -0.876 60.456 61.300 0.053 0.000 1.438 10 I CB 0.162 38.220 38.000 0.096 0.000 1.342 10 I HN 0.250 nan 8.210 nan 0.000 0.577 11 P HA 0.067 nan 4.420 nan 0.000 0.237 11 P C 0.133 177.400 177.300 -0.057 0.000 1.788 11 P CA -0.032 63.059 63.100 -0.016 0.000 1.061 11 P CB 0.631 32.312 31.700 -0.031 0.000 1.967 12 E N 2.414 122.606 120.200 -0.014 0.000 2.077 12 E HA -0.209 4.144 4.350 0.005 0.000 0.193 12 E C 1.563 178.122 176.600 -0.069 0.000 0.989 12 E CA 1.550 57.941 56.400 -0.014 0.000 0.800 12 E CB -0.149 29.611 29.700 0.100 0.000 0.746 12 E HN 0.387 nan 8.360 nan 0.000 0.452 13 E N -0.097 120.090 120.200 -0.022 0.000 2.072 13 E HA -0.197 4.156 4.350 0.005 0.000 0.191 13 E C 2.089 178.663 176.600 -0.044 0.000 0.985 13 E CA 1.252 57.643 56.400 -0.015 0.000 0.801 13 E CB -0.223 29.486 29.700 0.014 0.000 0.750 13 E HN 0.398 nan 8.360 nan 0.000 0.452 14 M N 0.732 120.301 119.600 -0.051 0.000 2.117 14 M HA -0.175 4.308 4.480 0.005 0.000 0.262 14 M C 2.029 178.264 176.300 -0.109 0.000 1.065 14 M CA 1.477 56.748 55.300 -0.048 0.000 1.114 14 M CB 0.027 32.606 32.600 -0.035 0.000 1.361 14 M HN 0.096 nan 8.290 nan 0.000 0.408 15 L N 0.170 121.243 121.223 -0.250 0.000 2.056 15 L HA -0.195 4.148 4.340 0.005 0.000 0.207 15 L C 2.539 179.188 176.870 -0.368 0.000 1.078 15 L CA 1.047 55.619 54.840 -0.447 0.000 0.749 15 L CB -0.721 40.724 42.059 -1.022 0.000 0.901 15 L HN 0.246 nan 8.230 nan 0.000 0.433 16 K N 0.748 120.982 120.400 -0.277 0.000 2.097 16 K HA -0.079 4.244 4.320 0.005 0.000 0.205 16 K C 1.941 178.539 176.600 -0.003 0.000 1.050 16 K CA 1.413 57.692 56.287 -0.014 0.000 0.938 16 K CB -0.770 31.777 32.500 0.077 0.000 0.718 16 K HN 0.210 nan 8.250 nan 0.000 0.442 17 G N 0.746 109.527 108.800 -0.032 0.000 2.422 17 G HA2 -0.198 3.765 3.960 0.005 0.000 0.218 17 G HA3 -0.198 3.765 3.960 0.005 0.000 0.218 17 G C 1.604 176.486 174.900 -0.030 0.000 1.146 17 G CA 0.987 46.069 45.100 -0.029 0.000 0.769 17 G HN 0.329 nan 8.290 nan 0.000 0.547 18 I N 0.954 121.527 120.570 0.007 0.000 2.127 18 I HA -0.195 3.978 4.170 0.005 0.000 0.241 18 I C 2.586 178.795 176.117 0.153 0.000 1.075 18 I CA 1.605 62.971 61.300 0.110 0.000 1.334 18 I CB -0.232 37.868 38.000 0.166 0.000 1.040 18 I HN 0.167 nan 8.210 nan 0.000 0.405 19 D N 1.400 121.865 120.400 0.109 0.000 2.123 19 D HA -0.200 4.443 4.640 0.005 0.000 0.196 19 D C 2.204 178.536 176.300 0.053 0.000 0.992 19 D CA 1.584 55.649 54.000 0.109 0.000 0.833 19 D CB -0.083 40.800 40.800 0.138 0.000 0.954 19 D HN 0.322 nan 8.370 nan 0.000 0.455 20 L N 0.044 121.274 121.223 0.011 0.000 2.275 20 L HA -0.089 4.253 4.340 0.005 0.000 0.215 20 L C 2.548 179.354 176.870 -0.107 0.000 1.119 20 L CA 1.031 55.852 54.840 -0.032 0.000 0.790 20 L CB -0.277 41.762 42.059 -0.033 0.000 0.919 20 L HN 0.046 nan 8.230 nan 0.000 0.443 21 T N -1.996 112.440 114.554 -0.197 0.000 2.894 21 T HA -0.031 4.322 4.350 0.005 0.000 0.258 21 T C -0.149 174.196 174.700 -0.591 0.000 1.043 21 T CA 0.818 62.627 62.100 -0.484 0.000 1.141 21 T CB -0.050 68.370 68.868 -0.747 0.000 0.873 21 T HN 0.015 nan 8.240 nan 0.000 0.449 22 Y N 0.579 120.865 120.300 -0.022 0.000 2.328 22 Y HA 0.365 4.918 4.550 0.004 0.000 0.333 22 Y C -2.062 173.848 175.900 0.017 0.000 0.958 22 Y CA -2.961 55.145 58.100 0.010 0.000 1.167 22 Y CB 1.497 39.987 38.460 0.049 0.000 1.151 22 Y HN -0.026 nan 8.280 nan 0.000 0.470 23 P HA -0.194 nan 4.420 nan 0.000 0.220 23 P C 1.168 178.523 177.300 0.092 0.000 1.148 23 P CA 1.335 64.488 63.100 0.088 0.000 0.803 23 P CB 0.374 32.118 31.700 0.073 0.000 0.782 24 Q N -0.747 119.130 119.800 0.129 0.000 2.403 24 Q HA 0.047 4.390 4.340 0.005 0.000 0.203 24 Q C 0.124 176.156 176.000 0.054 0.000 0.932 24 Q CA 0.530 56.389 55.803 0.093 0.000 0.945 24 Q CB -0.254 28.548 28.738 0.106 0.000 1.045 24 Q HN 0.292 nan 8.270 nan 0.000 0.511 25 L N 1.446 122.708 121.223 0.064 0.000 2.341 25 L HA 0.519 4.862 4.340 0.005 0.000 0.278 25 L C -0.570 176.245 176.870 -0.092 0.000 1.005 25 L CA -0.557 54.285 54.840 0.002 0.000 0.818 25 L CB 2.215 44.344 42.059 0.116 0.000 1.259 25 L HN -0.153 nan 8.230 nan 0.000 0.418 26 T N 1.115 115.462 114.554 -0.346 0.000 2.841 26 T HA 0.378 4.731 4.350 0.005 0.000 0.283 26 T C -1.295 173.279 174.700 -0.211 0.000 1.000 26 T CA -0.421 61.452 62.100 -0.378 0.000 0.977 26 T CB 1.459 69.927 68.868 -0.667 0.000 0.979 26 T HN 0.269 nan 8.240 nan 0.000 0.446 27 Y N 3.234 123.483 120.300 -0.085 0.000 2.341 27 Y HA 0.612 5.165 4.550 0.005 0.000 0.337 27 Y C -1.163 174.795 175.900 0.097 0.000 1.014 27 Y CA -1.676 56.443 58.100 0.031 0.000 1.111 27 Y CB 0.662 39.148 38.460 0.044 0.000 1.194 27 Y HN 0.527 nan 8.280 nan 0.000 0.462 28 L N 9.535 130.391 121.223 -0.611 0.000 2.259 28 L HA 0.400 4.742 4.340 0.005 0.000 0.288 28 L C -2.265 174.066 176.870 -0.899 0.000 1.051 28 L CA -2.024 52.523 54.840 -0.488 0.000 0.824 28 L CB 0.967 42.940 42.059 -0.143 0.000 1.206 28 L HN 0.551 nan 8.230 nan 0.000 0.429 29 P HA 0.027 nan 4.420 nan 0.000 0.269 29 P C -0.015 177.184 177.300 -0.168 0.000 1.209 29 P CA 0.152 63.024 63.100 -0.380 0.000 0.776 29 P CB 0.472 32.119 31.700 -0.089 0.000 0.876 30 E N -0.717 119.500 120.200 0.029 0.000 3.496 30 E HA -0.208 4.145 4.350 0.005 0.000 0.300 30 E C 0.774 177.404 176.600 0.050 0.000 0.877 30 E CA 1.920 58.360 56.400 0.066 0.000 1.050 30 E CB -2.460 27.258 29.700 0.030 0.000 1.532 30 E HN 0.734 nan 8.360 nan 0.000 0.447 31 T N -4.829 109.743 114.554 0.031 0.000 2.959 31 T HA 0.431 4.783 4.350 0.005 0.000 0.254 31 T C 1.503 176.288 174.700 0.141 0.000 1.003 31 T CA 1.318 63.445 62.100 0.045 0.000 0.950 31 T CB 0.965 69.822 68.868 -0.018 0.000 1.090 31 T HN 0.715 nan 8.240 nan 0.000 0.503 32 G N 1.757 110.756 108.800 0.331 0.000 2.179 32 G HA2 -0.204 3.759 3.960 0.005 0.000 0.260 32 G HA3 -0.204 3.759 3.960 0.005 0.000 0.260 32 G C 0.002 175.126 174.900 0.374 0.000 0.977 32 G CA 0.208 45.528 45.100 0.366 0.000 0.641 32 G HN 0.680 nan 8.290 nan 0.000 0.533 33 I N 0.812 121.579 120.570 0.328 0.000 2.325 33 I HA 0.535 4.707 4.170 0.005 0.000 0.291 33 I C 0.112 176.463 176.117 0.389 0.000 1.019 33 I CA -0.812 60.645 61.300 0.262 0.000 1.302 33 I CB 1.368 39.458 38.000 0.150 0.000 1.401 33 I HN 0.098 nan 8.210 nan 0.000 0.485 34 L N 9.545 130.976 121.223 0.346 0.000 2.313 34 L HA 0.525 4.868 4.340 0.005 0.000 0.283 34 L C -0.966 176.063 176.870 0.264 0.000 1.013 34 L CA -0.294 54.732 54.840 0.310 0.000 0.816 34 L CB 1.004 43.200 42.059 0.229 0.000 1.236 34 L HN 0.477 nan 8.230 nan 0.000 0.419 35 Y N 0.961 121.334 120.300 0.121 0.000 2.536 35 Y HA 0.600 5.152 4.550 0.004 0.000 0.347 35 Y C -0.704 175.249 175.900 0.087 0.000 1.000 35 Y CA -1.568 56.580 58.100 0.079 0.000 1.051 35 Y CB 0.892 39.392 38.460 0.067 0.000 1.259 35 Y HN 0.650 nan 8.280 nan 0.000 0.468 36 D N 2.227 122.739 120.400 0.186 0.000 2.342 36 D HA 0.006 4.649 4.640 0.005 0.000 0.260 36 D C 0.337 176.792 176.300 0.259 0.000 1.278 36 D CA 0.035 54.121 54.000 0.144 0.000 0.910 36 D CB 0.223 41.095 40.800 0.121 0.000 1.079 36 D HN 0.751 nan 8.370 nan 0.000 0.496 37 N N 1.747 120.516 118.700 0.116 0.000 2.461 37 N HA -0.076 4.667 4.740 0.005 0.000 0.188 37 N C 0.999 176.622 175.510 0.188 0.000 1.134 37 N CA 0.237 53.399 53.050 0.187 0.000 0.878 37 N CB 0.230 38.722 38.487 0.009 0.000 0.972 37 N HN 0.244 nan 8.380 nan 0.000 0.456 38 T N -1.000 113.657 114.554 0.172 0.000 3.057 38 T HA 0.027 4.380 4.350 0.005 0.000 0.254 38 T C -0.553 174.244 174.700 0.163 0.000 1.094 38 T CA -0.227 61.955 62.100 0.137 0.000 1.088 38 T CB -0.385 68.552 68.868 0.115 0.000 0.934 38 T HN 0.356 nan 8.240 nan 0.000 0.497 39 Y N 3.965 124.317 120.300 0.087 0.000 2.442 39 Y HA 0.200 4.752 4.550 0.005 0.000 0.330 39 Y C 0.889 176.820 175.900 0.051 0.000 1.129 39 Y CA -1.051 57.088 58.100 0.064 0.000 1.365 39 Y CB 0.425 38.931 38.460 0.077 0.000 1.233 39 Y HN 0.127 nan 8.280 nan 0.000 0.529 40 N N 2.526 120.848 118.700 -0.629 0.000 2.187 40 N HA 0.038 4.781 4.740 0.005 0.000 0.212 40 N C -0.322 174.832 175.510 -0.592 0.000 1.152 40 N CA 0.517 53.299 53.050 -0.447 0.000 0.872 40 N CB -0.156 38.194 38.487 -0.228 0.000 1.025 40 N HN 0.870 nan 8.380 nan 0.000 0.514 41 E N -0.552 118.925 120.200 -1.205 0.000 3.170 41 E HA -0.260 4.092 4.350 0.005 0.000 0.284 41 E C 0.269 176.697 176.600 -0.287 0.000 0.967 41 E CA 0.816 56.835 56.400 -0.635 0.000 0.919 41 E CB -1.082 28.458 29.700 -0.267 0.000 1.469 41 E HN 0.493 nan 8.360 nan 0.000 0.444 42 K N 0.351 120.582 120.400 -0.280 0.000 2.400 42 K HA 0.008 4.331 4.320 0.005 0.000 0.194 42 K C 1.019 177.592 176.600 -0.045 0.000 1.033 42 K CA 1.333 57.548 56.287 -0.120 0.000 1.021 42 K CB 0.388 32.825 32.500 -0.105 0.000 0.808 42 K HN 0.322 nan 8.250 nan 0.000 0.505 43 T N -2.696 111.873 114.554 0.025 0.000 2.907 43 T HA 0.367 4.720 4.350 0.005 0.000 0.290 43 T C -0.024 174.764 174.700 0.148 0.000 1.066 43 T CA -0.934 61.205 62.100 0.066 0.000 1.012 43 T CB 1.882 70.790 68.868 0.065 0.000 1.184 43 T HN -0.268 nan 8.240 nan 0.000 0.522 44 V N 3.891 123.843 119.914 0.063 0.000 2.529 44 V HA 0.305 4.428 4.120 0.005 0.000 0.292 44 V C -1.767 174.364 176.094 0.062 0.000 1.028 44 V CA -1.030 61.312 62.300 0.069 0.000 1.074 44 V CB 0.187 32.020 31.823 0.016 0.000 0.958 44 V HN 0.789 nan 8.190 nan 0.000 0.481 45 P HA 0.424 nan 4.420 nan 0.000 0.284 45 P C -1.114 176.162 177.300 -0.040 0.000 1.253 45 P CA -0.390 62.635 63.100 -0.125 0.000 0.800 45 P CB 1.395 32.980 31.700 -0.192 0.000 0.961 46 I N 4.017 124.538 120.570 -0.080 0.000 2.441 46 I HA 0.485 4.657 4.170 0.005 0.000 0.295 46 I C 0.757 176.842 176.117 -0.052 0.000 0.994 46 I CA -0.976 60.331 61.300 0.012 0.000 1.144 46 I CB 1.309 39.313 38.000 0.008 0.000 1.314 46 I HN 0.418 nan 8.210 nan 0.000 0.445 47 I N 1.516 122.078 120.570 -0.014 0.000 3.042 47 I HA 0.872 5.044 4.170 0.005 0.000 0.310 47 I C -0.347 175.738 176.117 -0.053 0.000 1.117 47 I CA -0.446 60.832 61.300 -0.037 0.000 1.003 47 I CB 2.438 40.448 38.000 0.018 0.000 1.228 47 I HN 0.530 nan 8.210 nan 0.000 0.443 48 S N 1.163 116.818 115.700 -0.075 0.000 2.790 48 S HA 1.002 5.475 4.470 0.005 0.000 0.292 48 S C -0.682 173.960 174.600 0.070 0.000 1.197 48 S CA -0.030 58.091 58.200 -0.133 0.000 0.851 48 S CB 1.604 64.537 63.200 -0.444 0.000 1.217 48 S HN 1.560 nan 8.310 nan 0.000 0.526 49 G N -0.993 107.866 108.800 0.098 0.000 2.315 49 G HA2 0.590 4.553 3.960 0.005 0.000 0.294 49 G HA3 0.590 4.553 3.960 0.005 0.000 0.294 49 G C -0.296 174.930 174.900 0.542 0.000 1.300 49 G CA 0.298 45.648 45.100 0.416 0.000 0.843 49 G HN 1.808 nan 8.290 nan 0.000 0.527 50 G N -1.958 107.139 108.800 0.494 0.000 2.343 50 G HA2 0.654 4.617 3.960 0.005 0.000 0.289 50 G HA3 0.654 4.617 3.960 0.005 0.000 0.289 50 G C 0.213 175.310 174.900 0.328 0.000 1.295 50 G CA 0.402 45.760 45.100 0.430 0.000 0.869 50 G HN 1.919 nan 8.290 nan 0.000 0.522 51 G N -0.447 108.538 108.800 0.308 0.000 2.636 51 G HA2 0.530 4.493 3.960 0.005 0.000 0.246 51 G HA3 0.530 4.493 3.960 0.005 0.000 0.246 51 G C 0.705 175.699 174.900 0.156 0.000 1.216 51 G CA 1.139 46.374 45.100 0.224 0.000 0.854 51 G HN 1.440 nan 8.290 nan 0.000 0.572 52 S N -1.006 114.710 115.700 0.026 0.000 2.634 52 S HA 0.499 4.971 4.470 0.005 0.000 0.261 52 S C 1.521 175.940 174.600 -0.302 0.000 1.271 52 S CA 1.000 59.152 58.200 -0.080 0.000 0.985 52 S CB 0.537 63.692 63.200 -0.075 0.000 0.968 52 S HN 2.237 nan 8.310 nan 0.000 0.568 53 G N 1.110 109.710 108.800 -0.333 0.000 2.179 53 G HA2 -0.137 3.825 3.960 0.005 0.000 0.220 53 G HA3 -0.137 3.825 3.960 0.005 0.000 0.220 53 G C 0.296 174.990 174.900 -0.343 0.000 0.990 53 G CA 0.399 45.220 45.100 -0.465 0.000 0.646 53 G HN 0.791 nan 8.290 nan 0.000 0.517 54 H N 0.455 119.559 119.070 0.057 0.000 2.674 54 H HA 0.302 4.860 4.556 0.004 0.000 0.274 54 H C 0.610 175.940 175.328 0.003 0.000 1.121 54 H CA 0.125 56.195 56.048 0.036 0.000 1.132 54 H CB 0.516 30.279 29.762 0.003 0.000 1.606 54 H HN 0.485 nan 8.280 nan 0.000 0.558 55 E N 3.113 123.345 120.200 0.054 0.000 2.502 55 E HA -0.030 4.323 4.350 0.005 0.000 0.261 55 E C -1.336 175.300 176.600 0.060 0.000 0.974 55 E CA -0.940 55.491 56.400 0.052 0.000 0.936 55 E CB 0.783 30.513 29.700 0.050 0.000 0.926 55 E HN 0.209 nan 8.360 nan 0.000 0.459 56 P HA -0.013 nan 4.420 nan 0.000 0.245 56 P C -0.384 176.823 177.300 -0.156 0.000 1.212 56 P CA 0.311 63.355 63.100 -0.094 0.000 0.774 56 P CB 0.311 31.852 31.700 -0.265 0.000 0.999 57 A N 0.833 123.694 122.820 0.069 0.000 2.454 57 A HA 0.105 4.428 4.320 0.005 0.000 0.260 57 A C 0.576 178.122 177.584 -0.064 0.000 1.106 57 A CA 0.076 52.147 52.037 0.056 0.000 0.780 57 A CB -0.422 18.499 19.000 -0.131 0.000 1.044 57 A HN 0.202 nan 8.150 nan 0.000 0.498 58 H N 2.585 121.795 119.070 0.234 0.000 2.755 58 H HA 0.055 4.614 4.556 0.005 0.000 0.273 58 H C 1.784 177.152 175.328 0.066 0.000 1.055 58 H CA 1.145 57.368 56.048 0.291 0.000 1.191 58 H CB 0.127 30.044 29.762 0.257 0.000 1.536 58 H HN 0.642 nan 8.280 nan 0.000 0.529 59 V N -1.361 118.591 119.914 0.064 0.000 2.594 59 V HA -0.006 4.117 4.120 0.005 0.000 0.253 59 V C 2.196 178.079 176.094 -0.351 0.000 1.069 59 V CA 1.878 64.171 62.300 -0.012 0.000 1.082 59 V CB -0.984 30.900 31.823 0.101 0.000 0.680 59 V HN 0.308 nan 8.190 nan 0.000 0.469 60 G N -1.771 106.550 108.800 -0.798 0.000 2.985 60 G HA2 0.013 3.976 3.960 0.005 0.000 0.209 60 G HA3 0.013 3.976 3.960 0.005 0.000 0.209 60 G C 0.846 175.009 174.900 -1.229 0.000 1.165 60 G CA 0.296 44.314 45.100 -1.803 0.000 0.776 60 G HN 0.634 nan 8.290 nan 0.000 0.541 61 Y N -0.107 120.046 120.300 -0.244 0.000 2.531 61 Y HA 0.360 4.913 4.550 0.004 0.000 0.249 61 Y C 0.636 176.464 175.900 -0.120 0.000 1.168 61 Y CA -1.312 56.740 58.100 -0.080 0.000 1.226 61 Y CB 0.352 38.876 38.460 0.107 0.000 1.177 61 Y HN -0.112 nan 8.280 nan 0.000 0.527 62 V N 1.119 120.996 119.914 -0.063 0.000 2.432 62 V HA 0.773 4.896 4.120 0.005 0.000 0.271 62 V C 0.568 176.642 176.094 -0.032 0.000 1.046 62 V CA 0.095 62.374 62.300 -0.036 0.000 0.945 62 V CB 0.536 32.355 31.823 -0.006 0.000 0.992 62 V HN 0.449 nan 8.190 nan 0.000 0.471 63 G N 2.859 111.653 108.800 -0.009 0.000 2.328 63 G HA2 0.295 4.257 3.960 0.005 0.000 0.299 63 G HA3 0.295 4.257 3.960 0.005 0.000 0.299 63 G C -0.691 174.221 174.900 0.020 0.000 1.435 63 G CA -0.282 44.828 45.100 0.016 0.000 0.865 63 G HN 0.715 nan 8.290 nan 0.000 0.601 64 S N -0.523 115.206 115.700 0.048 0.000 2.544 64 S HA 0.452 4.925 4.470 0.005 0.000 0.290 64 S C 1.695 176.305 174.600 0.016 0.000 1.276 64 S CA 1.950 60.182 58.200 0.053 0.000 1.075 64 S CB 0.043 63.283 63.200 0.067 0.000 0.849 64 S HN 2.662 nan 8.310 nan 0.000 0.494 65 G N 3.785 112.581 108.800 -0.006 0.000 2.194 65 G HA2 -0.250 3.713 3.960 0.005 0.000 0.236 65 G HA3 -0.250 3.713 3.960 0.005 0.000 0.236 65 G C -0.004 174.842 174.900 -0.090 0.000 0.987 65 G CA 0.540 45.612 45.100 -0.046 0.000 0.635 65 G HN 0.709 nan 8.290 nan 0.000 0.520 66 M N -0.969 118.585 119.600 -0.077 0.000 2.341 66 M HA 0.670 5.153 4.480 0.005 0.000 0.262 66 M C -0.244 175.994 176.300 -0.103 0.000 1.520 66 M CA -0.576 54.668 55.300 -0.094 0.000 1.701 66 M CB 0.510 33.081 32.600 -0.049 0.000 1.612 66 M HN -0.003 nan 8.290 nan 0.000 0.876 67 L N 1.257 122.416 121.223 -0.107 0.000 2.397 67 L HA 0.257 4.600 4.340 0.005 0.000 0.271 67 L C 0.846 177.639 176.870 -0.129 0.000 1.148 67 L CA -0.335 54.419 54.840 -0.143 0.000 0.825 67 L CB 0.774 42.725 42.059 -0.180 0.000 1.117 67 L HN 0.792 nan 8.230 nan 0.000 0.456 68 A N 2.803 125.505 122.820 -0.198 0.000 2.067 68 A HA 0.477 4.800 4.320 0.005 0.000 0.217 68 A C 0.838 178.377 177.584 -0.076 0.000 1.156 68 A CA 1.103 52.977 52.037 -0.271 0.000 0.683 68 A CB -0.040 18.562 19.000 -0.663 0.000 0.808 68 A HN 0.804 nan 8.150 nan 0.000 0.455 69 A N -2.058 120.741 122.820 -0.035 0.000 2.605 69 A HA 0.698 5.021 4.320 0.005 0.000 0.294 69 A C -0.768 176.841 177.584 0.042 0.000 1.062 69 A CA 0.080 52.155 52.037 0.063 0.000 0.682 69 A CB 0.325 19.377 19.000 0.086 0.000 1.278 69 A HN 1.529 nan 8.150 nan 0.000 0.410 70 A N 0.434 123.312 122.820 0.097 0.000 2.414 70 A HA 0.750 5.073 4.320 0.005 0.000 0.306 70 A C -1.079 176.604 177.584 0.164 0.000 1.054 70 A CA -0.515 51.594 52.037 0.119 0.000 0.724 70 A CB 1.507 20.595 19.000 0.147 0.000 1.267 70 A HN 1.604 nan 8.150 nan 0.000 0.418 71 V N 1.979 121.999 119.914 0.177 0.000 2.384 71 V HA 0.548 4.671 4.120 0.005 0.000 0.287 71 V C 0.009 176.215 176.094 0.187 0.000 1.020 71 V CA -0.300 62.095 62.300 0.158 0.000 0.850 71 V CB 1.376 33.248 31.823 0.081 0.000 0.987 71 V HN 0.904 nan 8.190 nan 0.000 0.436 72 T N 3.965 118.622 114.554 0.173 0.000 2.797 72 T HA 0.652 5.005 4.350 0.005 0.000 0.279 72 T C 0.553 175.326 174.700 0.122 0.000 0.991 72 T CA -0.128 62.071 62.100 0.164 0.000 0.979 72 T CB 1.734 70.681 68.868 0.132 0.000 0.943 72 T HN 0.899 nan 8.240 nan 0.000 0.444 73 G N 3.050 111.920 108.800 0.116 0.000 2.568 73 G HA2 0.641 4.604 3.960 0.005 0.000 0.293 73 G HA3 0.641 4.604 3.960 0.005 0.000 0.293 73 G C -2.661 172.272 174.900 0.056 0.000 1.347 73 G CA -1.631 43.518 45.100 0.082 0.000 1.039 73 G HN 0.408 nan 8.290 nan 0.000 0.523 74 P HA 0.118 nan 4.420 nan 0.000 0.274 74 P C -0.012 177.279 177.300 -0.015 0.000 1.264 74 P CA -0.644 62.463 63.100 0.012 0.000 0.795 74 P CB 0.366 32.075 31.700 0.016 0.000 1.064 75 L N 1.761 122.936 121.223 -0.079 0.000 2.584 75 L HA 0.065 4.408 4.340 0.005 0.000 0.272 75 L C -0.023 176.790 176.870 -0.095 0.000 1.195 75 L CA 0.630 55.335 54.840 -0.225 0.000 0.920 75 L CB -1.573 40.290 42.059 -0.327 0.000 1.173 75 L HN 0.260 nan 8.230 nan 0.000 0.489 76 F N 3.506 123.389 119.950 -0.112 0.000 3.006 76 F HA -0.267 4.262 4.527 0.004 0.000 0.289 76 F C 0.192 175.983 175.800 -0.015 0.000 0.772 76 F CA 0.604 58.567 58.000 -0.062 0.000 1.162 76 F CB -2.329 36.645 39.000 -0.044 0.000 1.382 76 F HN 0.404 nan 8.300 nan 0.000 0.406 77 I N 1.873 122.544 120.570 0.168 0.000 2.466 77 I HA 0.323 4.495 4.170 0.005 0.000 0.289 77 I C -2.034 174.152 176.117 0.116 0.000 1.026 77 I CA -1.891 59.478 61.300 0.114 0.000 1.078 77 I CB 2.660 40.707 38.000 0.078 0.000 1.249 77 I HN -0.333 nan 8.210 nan 0.000 0.429 78 P HA 0.202 nan 4.420 nan 0.000 0.272 78 P C -2.657 174.690 177.300 0.079 0.000 1.240 78 P CA -1.443 61.746 63.100 0.148 0.000 0.791 78 P CB -0.354 31.459 31.700 0.188 0.000 0.978 79 P HA 0.128 nan 4.420 nan 0.000 0.272 79 P C -0.198 177.058 177.300 -0.073 0.000 1.223 79 P CA 0.050 63.143 63.100 -0.012 0.000 0.784 79 P CB 0.513 32.190 31.700 -0.038 0.000 0.923 80 K N 0.679 121.047 120.400 -0.052 0.000 2.414 80 K HA 0.036 4.358 4.320 0.005 0.000 0.272 80 K C 1.746 178.275 176.600 -0.119 0.000 0.993 80 K CA 0.195 56.444 56.287 -0.064 0.000 0.964 80 K CB 0.144 32.624 32.500 -0.034 0.000 0.925 80 K HN 0.458 nan 8.250 nan 0.000 0.487 81 S N 2.800 118.430 115.700 -0.116 0.000 2.400 81 S HA -0.254 4.218 4.470 0.005 0.000 0.232 81 S C 1.700 176.231 174.600 -0.115 0.000 1.025 81 S CA 1.580 59.693 58.200 -0.146 0.000 0.993 81 S CB -0.277 62.865 63.200 -0.097 0.000 0.808 81 S HN 0.735 nan 8.310 nan 0.000 0.478 82 K N 1.823 122.177 120.400 -0.076 0.000 2.103 82 K HA -0.123 4.199 4.320 0.005 0.000 0.207 82 K C 1.714 178.279 176.600 -0.060 0.000 1.048 82 K CA 1.845 58.098 56.287 -0.056 0.000 0.930 82 K CB -0.697 31.781 32.500 -0.037 0.000 0.716 82 K HN 0.522 nan 8.250 nan 0.000 0.444 83 N N 0.764 119.425 118.700 -0.065 0.000 2.300 83 N HA 0.040 4.783 4.740 0.005 0.000 0.179 83 N C 1.830 177.295 175.510 -0.076 0.000 1.016 83 N CA 0.951 53.970 53.050 -0.052 0.000 0.876 83 N CB -0.071 38.401 38.487 -0.024 0.000 0.979 83 N HN 0.123 nan 8.380 nan 0.000 0.432 84 I N 0.446 120.927 120.570 -0.149 0.000 2.226 84 I HA -0.226 3.947 4.170 0.005 0.000 0.245 84 I C 2.125 178.178 176.117 -0.107 0.000 1.100 84 I CA 0.710 61.894 61.300 -0.195 0.000 1.374 84 I CB -0.152 37.584 38.000 -0.441 0.000 1.057 84 I HN 0.181 nan 8.210 nan 0.000 0.413 85 L N 1.282 122.449 121.223 -0.094 0.000 2.046 85 L HA -0.232 4.111 4.340 0.005 0.000 0.208 85 L C 2.466 179.312 176.870 -0.041 0.000 1.077 85 L CA 1.917 56.724 54.840 -0.055 0.000 0.747 85 L CB -0.753 41.276 42.059 -0.050 0.000 0.896 85 L HN 0.111 nan 8.230 nan 0.000 0.432 86 K N -0.706 119.668 120.400 -0.044 0.000 2.044 86 K HA -0.221 4.102 4.320 0.005 0.000 0.210 86 K C 1.967 178.543 176.600 -0.041 0.000 1.049 86 K CA 1.617 57.880 56.287 -0.040 0.000 0.927 86 K CB -0.291 32.186 32.500 -0.038 0.000 0.713 86 K HN 0.472 nan 8.250 nan 0.000 0.443 87 A N 0.938 123.739 122.820 -0.032 0.000 1.930 87 A HA -0.106 4.217 4.320 0.005 0.000 0.217 87 A C 2.067 179.639 177.584 -0.020 0.000 1.175 87 A CA 1.365 53.389 52.037 -0.022 0.000 0.627 87 A CB -0.462 18.542 19.000 0.007 0.000 0.815 87 A HN 0.351 nan 8.150 nan 0.000 0.443 88 I N -1.028 119.535 120.570 -0.012 0.000 2.202 88 I HA -0.242 3.931 4.170 0.005 0.000 0.242 88 I C 2.778 178.894 176.117 -0.001 0.000 1.091 88 I CA 1.260 62.562 61.300 0.003 0.000 1.368 88 I CB -0.299 37.706 38.000 0.008 0.000 1.058 88 I HN 0.263 nan 8.210 nan 0.000 0.410 89 R N 0.172 120.664 120.500 -0.012 0.000 2.081 89 R HA -0.227 4.116 4.340 0.005 0.000 0.235 89 R C 2.315 178.604 176.300 -0.020 0.000 1.131 89 R CA 1.486 57.578 56.100 -0.013 0.000 0.960 89 R CB -0.353 29.935 30.300 -0.021 0.000 0.856 89 R HN 0.464 nan 8.270 nan 0.000 0.436 90 Q N 0.806 120.581 119.800 -0.042 0.000 2.119 90 Q HA -0.119 4.224 4.340 0.005 0.000 0.201 90 Q C 1.970 177.954 176.000 -0.027 0.000 0.972 90 Q CA 1.825 57.586 55.803 -0.070 0.000 0.847 90 Q CB 0.215 28.863 28.738 -0.150 0.000 0.903 90 Q HN 0.365 nan 8.270 nan 0.000 0.433 91 V N -1.111 118.807 119.914 0.007 0.000 3.129 91 V HA 0.041 4.164 4.120 0.005 0.000 0.259 91 V C 0.744 176.923 176.094 0.141 0.000 1.116 91 V CA 0.538 62.898 62.300 0.099 0.000 1.127 91 V CB -0.853 30.977 31.823 0.012 0.000 0.742 91 V HN 0.231 nan 8.190 nan 0.000 0.474 92 N N 2.114 120.856 118.700 0.071 0.000 2.483 92 N HA 0.105 4.848 4.740 0.005 0.000 0.264 92 N C 0.628 176.172 175.510 0.056 0.000 1.197 92 N CA 0.956 54.044 53.050 0.065 0.000 0.927 92 N CB 0.937 39.446 38.487 0.037 0.000 1.065 92 N HN 0.522 nan 8.380 nan 0.000 0.461 93 S N 1.507 117.241 115.700 0.056 0.000 2.952 93 S HA 0.340 4.813 4.470 0.005 0.000 0.251 93 S C 1.005 175.617 174.600 0.021 0.000 1.021 93 S CA -0.009 58.207 58.200 0.027 0.000 1.067 93 S CB -0.341 62.866 63.200 0.012 0.000 1.002 93 S HN 0.992 nan 8.310 nan 0.000 0.574 94 G N 2.784 111.601 108.800 0.028 0.000 2.141 94 G HA2 -0.302 3.660 3.960 0.005 0.000 0.242 94 G HA3 -0.302 3.660 3.960 0.005 0.000 0.242 94 G C 0.466 175.382 174.900 0.026 0.000 0.982 94 G CA 0.387 45.501 45.100 0.023 0.000 0.662 94 G HN 0.773 nan 8.290 nan 0.000 0.527 95 K N 0.208 120.628 120.400 0.035 0.000 2.397 95 K HA 0.534 4.857 4.320 0.005 0.000 0.202 95 K C 0.976 177.605 176.600 0.049 0.000 1.022 95 K CA 0.365 56.673 56.287 0.035 0.000 1.141 95 K CB 0.688 33.204 32.500 0.027 0.000 0.857 95 K HN 1.787 nan 8.250 nan 0.000 0.514 96 G N 0.265 109.100 108.800 0.058 0.000 2.619 96 G HA2 -0.076 3.887 3.960 0.005 0.000 0.686 96 G HA3 -0.076 3.887 3.960 0.005 0.000 0.686 96 G C -1.307 173.648 174.900 0.091 0.000 1.256 96 G CA -0.664 44.482 45.100 0.077 0.000 0.826 96 G HN 0.077 nan 8.290 nan 0.000 0.619 97 V N 0.986 120.963 119.914 0.105 0.000 2.733 97 V HA 0.690 4.813 4.120 0.005 0.000 0.306 97 V C -0.708 175.479 176.094 0.154 0.000 1.084 97 V CA -0.694 61.670 62.300 0.106 0.000 0.905 97 V CB 1.926 33.789 31.823 0.067 0.000 1.010 97 V HN 1.022 nan 8.190 nan 0.000 0.424 98 F N 4.492 124.449 119.950 0.011 0.000 2.443 98 F HA 0.796 5.325 4.527 0.004 0.000 0.335 98 F C -0.311 175.501 175.800 0.020 0.000 1.104 98 F CA -0.454 57.555 58.000 0.015 0.000 1.013 98 F CB 1.783 40.777 39.000 -0.011 0.000 1.136 98 F HN 0.258 nan 8.300 nan 0.000 0.470 99 V N 7.021 126.655 119.914 -0.467 0.000 2.540 99 V HA 0.425 4.548 4.120 0.005 0.000 0.302 99 V C -0.227 175.668 176.094 -0.332 0.000 1.035 99 V CA -0.820 61.341 62.300 -0.231 0.000 0.873 99 V CB 1.784 33.553 31.823 -0.090 0.000 0.992 99 V HN 0.540 nan 8.190 nan 0.000 0.428 100 I N 5.808 126.276 120.570 -0.170 0.000 2.339 100 I HA 0.525 4.698 4.170 0.005 0.000 0.290 100 I C -0.625 175.301 176.117 -0.319 0.000 0.994 100 I CA -0.165 61.059 61.300 -0.128 0.000 1.191 100 I CB 1.310 39.351 38.000 0.069 0.000 1.343 100 I HN 0.433 nan 8.210 nan 0.000 0.458 101 I N 6.228 126.607 120.570 -0.318 0.000 2.545 101 I HA 0.359 4.532 4.170 0.005 0.000 0.292 101 I C -0.301 175.708 176.117 -0.179 0.000 1.040 101 I CA -0.880 60.123 61.300 -0.494 0.000 1.068 101 I CB 1.846 39.526 38.000 -0.533 0.000 1.251 101 I HN 0.430 nan 8.210 nan 0.000 0.424 102 K N 3.063 123.428 120.400 -0.059 0.000 2.218 102 K HA 0.167 4.490 4.320 0.005 0.000 0.276 102 K C 0.066 176.714 176.600 0.080 0.000 1.022 102 K CA -0.600 55.742 56.287 0.092 0.000 0.946 102 K CB 0.585 33.267 32.500 0.304 0.000 1.000 102 K HN 0.363 nan 8.250 nan 0.000 0.468 103 N N 3.210 121.863 118.700 -0.078 0.000 2.744 103 N HA 0.048 4.791 4.740 0.005 0.000 0.290 103 N C -1.660 173.596 175.510 -0.423 0.000 1.206 103 N CA 0.258 53.209 53.050 -0.165 0.000 1.119 103 N CB -0.491 37.919 38.487 -0.129 0.000 1.449 103 N HN 0.306 nan 8.380 nan 0.000 0.514 104 F N -0.406 119.565 119.950 0.035 0.000 2.551 104 F HA 0.283 4.812 4.527 0.004 0.000 0.316 104 F C 1.559 177.388 175.800 0.049 0.000 1.089 104 F CA -0.987 57.039 58.000 0.043 0.000 0.915 104 F CB 1.648 40.674 39.000 0.044 0.000 1.186 104 F HN 0.228 nan 8.300 nan 0.000 0.456 105 E N 1.850 122.180 120.200 0.217 0.000 2.085 105 E HA -0.231 4.122 4.350 0.005 0.000 0.194 105 E C 1.997 178.683 176.600 0.143 0.000 0.994 105 E CA 1.799 58.281 56.400 0.137 0.000 0.801 105 E CB 0.082 29.847 29.700 0.109 0.000 0.743 105 E HN 0.798 nan 8.360 nan 0.000 0.453 106 A N 0.960 123.881 122.820 0.168 0.000 1.898 106 A HA -0.209 4.113 4.320 0.005 0.000 0.216 106 A C 1.719 179.403 177.584 0.166 0.000 1.181 106 A CA 1.936 54.055 52.037 0.136 0.000 0.620 106 A CB -0.530 18.539 19.000 0.116 0.000 0.819 106 A HN 0.286 nan 8.150 nan 0.000 0.442 107 D N 0.185 120.725 120.400 0.234 0.000 2.097 107 D HA -0.108 4.535 4.640 0.005 0.000 0.195 107 D C 1.891 178.380 176.300 0.314 0.000 0.989 107 D CA 1.091 55.285 54.000 0.323 0.000 0.827 107 D CB -0.331 40.672 40.800 0.338 0.000 0.966 107 D HN 0.428 nan 8.370 nan 0.000 0.456 108 L N 0.558 121.892 121.223 0.185 0.000 2.042 108 L HA -0.200 4.143 4.340 0.005 0.000 0.210 108 L C 2.415 179.338 176.870 0.087 0.000 1.076 108 L CA 1.224 56.123 54.840 0.099 0.000 0.749 108 L CB -0.513 41.568 42.059 0.037 0.000 0.893 108 L HN 0.045 nan 8.230 nan 0.000 0.432 109 K N 0.088 120.538 120.400 0.083 0.000 2.032 109 K HA -0.216 4.107 4.320 0.005 0.000 0.209 109 K C 2.030 178.652 176.600 0.037 0.000 1.048 109 K CA 1.576 57.893 56.287 0.049 0.000 0.927 109 K CB 0.081 32.608 32.500 0.045 0.000 0.712 109 K HN 0.241 nan 8.250 nan 0.000 0.441 110 E N -0.043 120.188 120.200 0.052 0.000 2.046 110 E HA -0.123 4.230 4.350 0.005 0.000 0.190 110 E C 2.039 178.583 176.600 -0.093 0.000 0.982 110 E CA 1.022 57.399 56.400 -0.039 0.000 0.800 110 E CB -0.346 29.302 29.700 -0.087 0.000 0.756 110 E HN 0.315 nan 8.360 nan 0.000 0.449 111 F N 1.966 121.893 119.950 -0.038 0.000 2.146 111 F HA -0.116 4.413 4.527 0.004 0.000 0.298 111 F C 2.102 177.829 175.800 -0.122 0.000 1.096 111 F CA 1.230 59.185 58.000 -0.075 0.000 1.275 111 F CB -0.457 38.491 39.000 -0.087 0.000 1.008 111 F HN 0.067 nan 8.300 nan 0.000 0.480 112 N N -0.284 118.437 118.700 0.035 0.000 2.104 112 N HA -0.236 4.506 4.740 0.005 0.000 0.190 112 N C 1.826 177.310 175.510 -0.044 0.000 1.024 112 N CA 1.175 54.185 53.050 -0.067 0.000 0.853 112 N CB -0.247 38.189 38.487 -0.086 0.000 1.008 112 N HN 0.350 nan 8.380 nan 0.000 0.424 113 E N 0.848 121.029 120.200 -0.032 0.000 2.077 113 E HA -0.182 4.171 4.350 0.005 0.000 0.193 113 E C 1.938 178.514 176.600 -0.041 0.000 0.989 113 E CA 1.163 57.542 56.400 -0.034 0.000 0.800 113 E CB -0.016 29.664 29.700 -0.035 0.000 0.746 113 E HN 0.394 nan 8.360 nan 0.000 0.452 114 A N 0.651 123.435 122.820 -0.059 0.000 1.897 114 A HA -0.100 4.222 4.320 0.005 0.000 0.215 114 A C 2.141 179.708 177.584 -0.028 0.000 1.181 114 A CA 1.056 53.055 52.037 -0.062 0.000 0.620 114 A CB -0.469 18.459 19.000 -0.119 0.000 0.821 114 A HN 0.314 nan 8.150 nan 0.000 0.443 115 I N -0.311 120.250 120.570 -0.015 0.000 2.202 115 I HA -0.255 3.918 4.170 0.005 0.000 0.242 115 I C 2.391 178.509 176.117 0.003 0.000 1.091 115 I CA 1.349 62.650 61.300 0.003 0.000 1.368 115 I CB -0.275 37.718 38.000 -0.011 0.000 1.058 115 I HN 0.276 nan 8.210 nan 0.000 0.410 116 K N 0.995 121.389 120.400 -0.010 0.000 2.063 116 K HA -0.223 4.099 4.320 0.005 0.000 0.208 116 K C 1.904 178.503 176.600 -0.001 0.000 1.048 116 K CA 1.852 58.138 56.287 -0.002 0.000 0.928 116 K CB -0.300 32.195 32.500 -0.009 0.000 0.713 116 K HN 0.523 nan 8.250 nan 0.000 0.442 117 E N 0.925 121.121 120.200 -0.008 0.000 2.107 117 E HA -0.113 4.239 4.350 0.005 0.000 0.191 117 E C 2.159 178.757 176.600 -0.003 0.000 0.982 117 E CA 0.851 57.246 56.400 -0.007 0.000 0.809 117 E CB -0.223 29.468 29.700 -0.015 0.000 0.756 117 E HN 0.272 nan 8.360 nan 0.000 0.459 118 A N 2.212 125.031 122.820 -0.001 0.000 1.883 118 A HA -0.213 4.109 4.320 0.005 0.000 0.217 118 A C 2.208 179.800 177.584 0.013 0.000 1.186 118 A CA 1.531 53.572 52.037 0.006 0.000 0.624 118 A CB -0.480 18.526 19.000 0.010 0.000 0.822 118 A HN 0.091 nan 8.150 nan 0.000 0.444 119 R N -0.745 119.766 120.500 0.018 0.000 2.092 119 R HA -0.097 4.245 4.340 0.005 0.000 0.231 119 R C 2.440 178.750 176.300 0.017 0.000 1.119 119 R CA 1.765 57.879 56.100 0.023 0.000 0.970 119 R CB -0.787 29.532 30.300 0.031 0.000 0.864 119 R HN 0.764 nan 8.270 nan 0.000 0.440 120 T N -0.994 113.567 114.554 0.011 0.000 2.962 120 T HA -0.086 4.267 4.350 0.005 0.000 0.270 120 T C 1.360 176.064 174.700 0.007 0.000 1.088 120 T CA 1.025 63.130 62.100 0.008 0.000 1.127 120 T CB -0.026 68.845 68.868 0.005 0.000 0.883 120 T HN 0.335 nan 8.240 nan 0.000 0.493 121 E N 0.722 120.925 120.200 0.006 0.000 2.489 121 E HA 0.324 4.677 4.350 0.005 0.000 0.193 121 E C 1.481 178.086 176.600 0.008 0.000 1.057 121 E CA 0.156 56.559 56.400 0.005 0.000 0.866 121 E CB -0.113 29.589 29.700 0.002 0.000 0.916 121 E HN 0.707 nan 8.360 nan 0.000 0.500 122 G N 1.626 110.433 108.800 0.012 0.000 2.159 122 G HA2 -0.254 3.708 3.960 0.005 0.000 0.227 122 G HA3 -0.254 3.708 3.960 0.005 0.000 0.227 122 G C 0.205 175.116 174.900 0.018 0.000 0.986 122 G CA -0.332 44.777 45.100 0.014 0.000 0.651 122 G HN 0.208 nan 8.290 nan 0.000 0.523 123 I N 1.451 122.033 120.570 0.020 0.000 2.371 123 I HA 0.216 4.388 4.170 0.005 0.000 0.290 123 I C 0.140 176.278 176.117 0.035 0.000 1.028 123 I CA -0.550 60.766 61.300 0.027 0.000 1.345 123 I CB 1.113 39.128 38.000 0.025 0.000 1.407 123 I HN -0.046 nan 8.210 nan 0.000 0.501 124 D N 7.176 127.600 120.400 0.041 0.000 2.541 124 D HA 0.108 4.750 4.640 0.005 0.000 0.231 124 D C -0.427 175.912 176.300 0.065 0.000 1.163 124 D CA 0.001 54.032 54.000 0.051 0.000 1.077 124 D CB 0.146 40.976 40.800 0.051 0.000 1.110 124 D HN 0.087 nan 8.370 nan 0.000 0.499 125 V N 4.502 124.454 119.914 0.063 0.000 2.465 125 V HA 0.426 4.549 4.120 0.005 0.000 0.279 125 V C 0.855 176.994 176.094 0.075 0.000 1.045 125 V CA -0.495 61.844 62.300 0.066 0.000 0.938 125 V CB 1.246 33.103 31.823 0.057 0.000 0.986 125 V HN 0.263 nan 8.190 nan 0.000 0.467 126 R N 3.450 123.972 120.500 0.037 0.000 2.888 126 R HA 0.740 5.083 4.340 0.005 0.000 0.266 126 R C -1.516 174.516 176.300 -0.447 0.000 1.020 126 R CA -0.763 55.305 56.100 -0.053 0.000 0.963 126 R CB 2.662 33.027 30.300 0.110 0.000 1.197 126 R HN 0.805 nan 8.270 nan 0.000 0.481 127 Y N -1.271 118.659 120.300 -0.616 0.000 2.625 127 Y HA 0.766 5.319 4.550 0.005 0.000 0.338 127 Y C -1.479 174.111 175.900 -0.517 0.000 1.123 127 Y CA -1.394 56.210 58.100 -0.825 0.000 1.046 127 Y CB 1.273 39.504 38.460 -0.383 0.000 1.299 127 Y HN 0.491 nan 8.280 nan 0.000 0.464 128 I N 1.413 121.838 120.570 -0.242 0.000 2.769 128 I HA 0.705 4.877 4.170 0.005 0.000 0.298 128 I C -1.635 174.544 176.117 0.104 0.000 1.128 128 I CA -1.186 60.128 61.300 0.024 0.000 1.031 128 I CB 2.433 40.538 38.000 0.174 0.000 1.235 128 I HN 0.615 nan 8.210 nan 0.000 0.423 129 V N 5.994 125.994 119.914 0.142 0.000 2.370 129 V HA 0.500 4.622 4.120 0.005 0.000 0.283 129 V C -0.014 176.152 176.094 0.120 0.000 1.023 129 V CA -0.581 61.778 62.300 0.098 0.000 0.857 129 V CB 1.370 33.256 31.823 0.106 0.000 0.985 129 V HN 0.855 nan 8.190 nan 0.000 0.443 130 S N 3.824 119.538 115.700 0.023 0.000 2.584 130 S HA 0.438 4.911 4.470 0.005 0.000 0.273 130 S C 0.181 174.777 174.600 -0.007 0.000 1.311 130 S CA -0.434 57.734 58.200 -0.054 0.000 1.034 130 S CB 0.444 63.584 63.200 -0.100 0.000 0.939 130 S HN 1.020 nan 8.310 nan 0.000 0.513 131 H N 0.621 119.647 119.070 -0.073 0.000 3.237 131 H HA 0.196 4.755 4.556 0.004 0.000 0.224 131 H C -0.683 174.623 175.328 -0.038 0.000 1.370 131 H CA -0.298 55.713 56.048 -0.062 0.000 1.112 131 H CB -0.928 28.797 29.762 -0.061 0.000 2.482 131 H HN 0.709 nan 8.280 nan 0.000 0.561 132 D N -0.365 119.932 120.400 -0.171 0.000 2.277 132 D HA -0.114 4.528 4.640 0.005 0.000 0.208 132 D C 0.335 176.615 176.300 -0.033 0.000 0.962 132 D CA 0.011 53.915 54.000 -0.160 0.000 0.865 132 D CB 0.016 40.737 40.800 -0.132 0.000 0.939 132 D HN 0.284 nan 8.370 nan 0.000 0.510 133 D N 1.101 121.502 120.400 0.003 0.000 2.434 133 D HA -0.041 4.601 4.640 0.005 0.000 0.252 133 D C 1.371 177.677 176.300 0.010 0.000 1.185 133 D CA -0.185 53.831 54.000 0.027 0.000 0.886 133 D CB 0.444 41.254 40.800 0.017 0.000 1.148 133 D HN 0.347 nan 8.370 nan 0.000 0.483 134 I N 0.589 121.184 120.570 0.040 0.000 3.812 134 I HA 0.070 4.242 4.170 0.005 0.000 0.320 134 I C 1.426 177.506 176.117 -0.062 0.000 1.276 134 I CA -0.420 60.883 61.300 0.005 0.000 1.164 134 I CB 0.144 38.198 38.000 0.089 0.000 1.009 134 I HN 0.057 nan 8.210 nan 0.000 0.431 135 S N 2.196 117.896 115.700 -0.001 0.000 2.372 135 S HA -0.229 4.244 4.470 0.005 0.000 0.227 135 S C 2.193 176.730 174.600 -0.105 0.000 1.044 135 S CA 2.164 60.417 58.200 0.088 0.000 1.050 135 S CB -0.713 62.646 63.200 0.265 0.000 0.901 135 S HN 0.678 nan 8.310 nan 0.000 0.447 136 V N 0.988 120.723 119.914 -0.299 0.000 2.490 136 V HA -0.170 3.953 4.120 0.005 0.000 0.250 136 V C 1.420 177.409 176.094 -0.175 0.000 1.061 136 V CA 2.184 64.278 62.300 -0.343 0.000 1.064 136 V CB -1.120 30.484 31.823 -0.364 0.000 0.670 136 V HN 0.405 nan 8.190 nan 0.000 0.461 137 N N 1.186 119.779 118.700 -0.178 0.000 2.300 137 N HA 0.146 4.889 4.740 0.005 0.000 0.179 137 N C 1.985 177.397 175.510 -0.162 0.000 1.016 137 N CA 1.138 54.127 53.050 -0.102 0.000 0.876 137 N CB -0.361 38.104 38.487 -0.037 0.000 0.979 137 N HN 0.595 nan 8.380 nan 0.000 0.432 138 A N 0.265 122.919 122.820 -0.277 0.000 1.898 138 A HA -0.099 4.224 4.320 0.005 0.000 0.216 138 A C 0.992 178.176 177.584 -0.667 0.000 1.181 138 A CA 1.265 52.962 52.037 -0.566 0.000 0.620 138 A CB -0.447 18.046 19.000 -0.845 0.000 0.819 138 A HN 0.360 nan 8.150 nan 0.000 0.442 139 Y N -1.436 118.879 120.300 0.024 0.000 2.481 139 Y HA 0.251 4.804 4.550 0.005 0.000 0.247 139 Y C 0.215 176.162 175.900 0.078 0.000 1.151 139 Y CA -0.610 57.563 58.100 0.121 0.000 1.238 139 Y CB 0.292 38.908 38.460 0.259 0.000 1.179 139 Y HN 0.343 nan 8.280 nan 0.000 0.524 140 N N 0.252 118.976 118.700 0.041 0.000 2.791 140 N HA -0.179 4.563 4.740 0.005 0.000 0.250 140 N C -1.407 173.831 175.510 -0.453 0.000 1.082 140 N CA 0.568 53.516 53.050 -0.169 0.000 0.680 140 N CB -1.876 36.491 38.487 -0.199 0.000 0.918 140 N HN 0.192 nan 8.380 nan 0.000 0.555 141 F N -0.249 119.500 119.950 -0.334 0.000 2.538 141 F HA 0.381 4.911 4.527 0.004 0.000 0.325 141 F C 1.125 176.757 175.800 -0.280 0.000 1.066 141 F CA -0.679 57.082 58.000 -0.398 0.000 0.946 141 F CB 1.017 39.729 39.000 -0.481 0.000 1.199 141 F HN 0.043 nan 8.300 nan 0.000 0.473 142 H N 2.451 121.583 119.070 0.103 0.000 2.508 142 H HA 0.380 4.939 4.556 0.005 0.000 0.224 142 H C -0.427 174.960 175.328 0.098 0.000 1.723 142 H CA -0.398 55.693 56.048 0.071 0.000 1.251 142 H CB -0.277 29.510 29.762 0.042 0.000 1.627 142 H HN 0.296 nan 8.280 nan 0.000 0.543 143 K N 0.843 121.351 120.400 0.180 0.000 2.372 143 K HA 0.375 4.698 4.320 0.005 0.000 0.251 143 K C 0.582 177.260 176.600 0.130 0.000 1.055 143 K CA -1.036 55.340 56.287 0.148 0.000 0.879 143 K CB 2.286 34.884 32.500 0.163 0.000 1.384 143 K HN 0.441 nan 8.250 nan 0.000 0.465 144 R N 0.645 121.214 120.500 0.115 0.000 2.641 144 R HA 0.172 4.514 4.340 0.005 0.000 0.269 144 R C -0.549 175.813 176.300 0.102 0.000 1.074 144 R CA 0.065 56.234 56.100 0.115 0.000 1.133 144 R CB 0.324 30.641 30.300 0.028 0.000 1.029 144 R HN 0.466 nan 8.270 nan 0.000 0.488 145 H N 3.448 122.485 119.070 -0.055 0.000 2.872 145 H HA 0.158 4.717 4.556 0.005 0.000 0.273 145 H C -0.044 175.216 175.328 -0.113 0.000 1.205 145 H CA -0.606 55.417 56.048 -0.041 0.000 1.342 145 H CB 0.578 30.345 29.762 0.008 0.000 1.469 145 H HN 0.327 nan 8.280 nan 0.000 0.487 146 R N 1.398 121.825 120.500 -0.122 0.000 2.679 146 R HA 0.060 4.402 4.340 0.005 0.000 0.268 146 R C 0.764 176.929 176.300 -0.225 0.000 1.044 146 R CA -0.146 55.719 56.100 -0.391 0.000 1.105 146 R CB 0.520 30.616 30.300 -0.339 0.000 0.989 146 R HN 0.563 nan 8.270 nan 0.000 0.447 147 G N 1.432 110.054 108.800 -0.296 0.000 2.320 147 G HA2 0.428 4.390 3.960 0.005 0.000 0.300 147 G HA3 0.428 4.390 3.960 0.005 0.000 0.300 147 G C 0.112 175.038 174.900 0.044 0.000 1.126 147 G CA -0.488 44.567 45.100 -0.075 0.000 0.896 147 G HN 0.459 nan 8.290 nan 0.000 0.436 148 V N 0.336 120.264 119.914 0.024 0.000 5.269 148 V HA 0.826 4.949 4.120 0.005 0.000 0.294 148 V C 1.903 178.005 176.094 0.012 0.000 1.520 148 V CA 0.255 62.582 62.300 0.046 0.000 0.796 148 V CB 0.556 32.414 31.823 0.058 0.000 1.354 148 V HN 0.791 nan 8.190 nan 0.000 0.438 149 A N 0.206 123.036 122.820 0.017 0.000 2.019 149 A HA 0.100 4.423 4.320 0.005 0.000 0.219 149 A C 2.055 179.632 177.584 -0.012 0.000 1.164 149 A CA 2.074 54.117 52.037 0.010 0.000 0.644 149 A CB -1.544 17.476 19.000 0.033 0.000 0.805 149 A HN 1.565 nan 8.150 nan 0.000 0.449 150 G N -0.967 107.828 108.800 -0.008 0.000 2.498 150 G HA2 -0.136 3.827 3.960 0.005 0.000 0.219 150 G HA3 -0.136 3.827 3.960 0.005 0.000 0.219 150 G C 1.403 176.243 174.900 -0.100 0.000 1.119 150 G CA 1.496 46.581 45.100 -0.025 0.000 0.766 150 G HN 0.438 nan 8.290 nan 0.000 0.552 151 T N 1.681 116.158 114.554 -0.129 0.000 2.778 151 T HA -0.222 4.131 4.350 0.005 0.000 0.269 151 T C 2.341 176.768 174.700 -0.454 0.000 1.050 151 T CA 1.312 63.273 62.100 -0.231 0.000 1.137 151 T CB -0.271 68.508 68.868 -0.148 0.000 0.860 151 T HN 0.659 nan 8.240 nan 0.000 0.468 152 I N -0.732 119.601 120.570 -0.395 0.000 2.614 152 I HA -0.017 4.156 4.170 0.005 0.000 0.258 152 I C 1.952 177.928 176.117 -0.234 0.000 1.189 152 I CA 1.187 62.187 61.300 -0.500 0.000 1.462 152 I CB -0.627 37.144 38.000 -0.381 0.000 1.092 152 I HN 0.165 nan 8.210 nan 0.000 0.442 153 L N 0.663 121.806 121.223 -0.133 0.000 2.131 153 L HA -0.144 4.199 4.340 0.005 0.000 0.210 153 L C 2.610 179.331 176.870 -0.248 0.000 1.092 153 L CA 1.212 55.980 54.840 -0.120 0.000 0.759 153 L CB -0.498 41.512 42.059 -0.081 0.000 0.903 153 L HN 0.349 nan 8.230 nan 0.000 0.435 154 L N -1.205 119.859 121.223 -0.264 0.000 2.056 154 L HA -0.219 4.123 4.340 0.005 0.000 0.207 154 L C 2.517 179.303 176.870 -0.140 0.000 1.078 154 L CA 1.326 56.032 54.840 -0.224 0.000 0.749 154 L CB -0.745 41.218 42.059 -0.161 0.000 0.901 154 L HN 0.302 nan 8.230 nan 0.000 0.433 155 H N -0.668 118.284 119.070 -0.197 0.000 2.352 155 H HA -0.219 4.340 4.556 0.004 0.000 0.299 155 H C 2.206 177.361 175.328 -0.288 0.000 1.097 155 H CA 1.359 57.288 56.048 -0.199 0.000 1.311 155 H CB 0.172 29.818 29.762 -0.194 0.000 1.377 155 H HN 0.100 nan 8.280 nan 0.000 0.504 156 K N 1.111 121.334 120.400 -0.295 0.000 2.076 156 K HA -0.005 4.317 4.320 0.005 0.000 0.204 156 K C 1.935 178.296 176.600 -0.399 0.000 1.051 156 K CA 0.831 56.791 56.287 -0.546 0.000 0.949 156 K CB -0.057 31.782 32.500 -1.102 0.000 0.726 156 K HN 0.198 nan 8.250 nan 0.000 0.443 157 I N 0.415 120.768 120.570 -0.361 0.000 2.286 157 I HA -0.191 3.981 4.170 0.005 0.000 0.245 157 I C 1.897 177.779 176.117 -0.392 0.000 1.104 157 I CA 0.833 61.922 61.300 -0.353 0.000 1.397 157 I CB -0.086 37.647 38.000 -0.445 0.000 1.072 157 I HN 0.096 nan 8.210 nan 0.000 0.417 158 L N 0.183 121.208 121.223 -0.329 0.000 2.093 158 L HA -0.083 4.259 4.340 0.005 0.000 0.208 158 L C 2.666 179.413 176.870 -0.205 0.000 1.085 158 L CA 1.416 56.087 54.840 -0.282 0.000 0.755 158 L CB -1.227 40.672 42.059 -0.268 0.000 0.904 158 L HN 0.313 nan 8.230 nan 0.000 0.435 159 G N -0.105 108.582 108.800 -0.190 0.000 2.418 159 G HA2 -0.233 3.730 3.960 0.005 0.000 0.217 159 G HA3 -0.233 3.730 3.960 0.005 0.000 0.217 159 G C 1.780 176.578 174.900 -0.170 0.000 1.158 159 G CA 0.866 45.871 45.100 -0.159 0.000 0.771 159 G HN 0.456 nan 8.290 nan 0.000 0.545 160 A N 0.319 123.013 122.820 -0.212 0.000 1.873 160 A HA 0.136 4.459 4.320 0.005 0.000 0.215 160 A C 2.171 179.611 177.584 -0.239 0.000 1.186 160 A CA 1.481 53.412 52.037 -0.178 0.000 0.616 160 A CB -0.564 18.370 19.000 -0.110 0.000 0.823 160 A HN 0.367 nan 8.150 nan 0.000 0.442 161 F N 1.184 120.762 119.950 -0.620 0.000 2.126 161 F HA -0.101 4.429 4.527 0.005 0.000 0.299 161 F C 2.478 178.093 175.800 -0.308 0.000 1.096 161 F CA 1.113 58.737 58.000 -0.625 0.000 1.255 161 F CB -0.449 38.100 39.000 -0.751 0.000 0.997 161 F HN 0.242 nan 8.300 nan 0.000 0.479 162 A N -0.093 122.560 122.820 -0.280 0.000 1.902 162 A HA -0.213 4.110 4.320 0.005 0.000 0.217 162 A C 2.148 179.601 177.584 -0.217 0.000 1.181 162 A CA 1.847 53.725 52.037 -0.265 0.000 0.623 162 A CB -0.761 18.156 19.000 -0.139 0.000 0.818 162 A HN 0.345 nan 8.150 nan 0.000 0.443 163 K N 0.518 120.822 120.400 -0.159 0.000 2.097 163 K HA -0.118 4.204 4.320 0.005 0.000 0.206 163 K C 1.557 178.089 176.600 -0.113 0.000 1.049 163 K CA 1.857 58.088 56.287 -0.093 0.000 0.933 163 K CB -0.293 32.168 32.500 -0.065 0.000 0.717 163 K HN 0.620 nan 8.250 nan 0.000 0.442 164 E N -1.607 118.493 120.200 -0.168 0.000 2.511 164 E HA 0.074 4.427 4.350 0.005 0.000 0.196 164 E C 0.441 176.912 176.600 -0.215 0.000 1.066 164 E CA 0.495 56.806 56.400 -0.148 0.000 0.871 164 E CB 0.248 29.898 29.700 -0.083 0.000 0.863 164 E HN 0.554 nan 8.360 nan 0.000 0.520 165 G N 0.733 109.362 108.800 -0.286 0.000 2.183 165 G HA2 -0.177 3.786 3.960 0.005 0.000 0.168 165 G HA3 -0.177 3.786 3.960 0.005 0.000 0.168 165 G C 0.452 175.133 174.900 -0.365 0.000 1.008 165 G CA -0.505 44.444 45.100 -0.252 0.000 0.677 165 G HN 0.409 nan 8.290 nan 0.000 0.498 166 G N 1.007 109.395 108.800 -0.687 0.000 2.380 166 G HA2 0.544 4.507 3.960 0.005 0.000 0.242 166 G HA3 0.544 4.507 3.960 0.005 0.000 0.242 166 G C 0.774 175.497 174.900 -0.296 0.000 1.298 166 G CA 1.080 45.682 45.100 -0.830 0.000 0.878 166 G HN 1.596 nan 8.290 nan 0.000 0.542 167 S N 2.048 117.676 115.700 -0.120 0.000 2.600 167 S HA 0.105 4.578 4.470 0.005 0.000 0.265 167 S C 1.582 176.186 174.600 0.007 0.000 1.325 167 S CA -0.400 57.779 58.200 -0.035 0.000 1.002 167 S CB 1.157 64.356 63.200 -0.001 0.000 0.921 167 S HN 0.612 nan 8.310 nan 0.000 0.554 168 I N 0.875 121.458 120.570 0.022 0.000 2.264 168 I HA -0.132 4.040 4.170 0.005 0.000 0.248 168 I C 1.858 178.006 176.117 0.052 0.000 1.111 168 I CA 1.833 63.164 61.300 0.053 0.000 1.382 168 I CB -0.648 37.403 38.000 0.086 0.000 1.060 168 I HN 0.942 nan 8.210 nan 0.000 0.418 169 D N -0.051 120.377 120.400 0.047 0.000 2.117 169 D HA -0.196 4.446 4.640 0.005 0.000 0.198 169 D C 2.088 178.409 176.300 0.034 0.000 0.982 169 D CA 1.343 55.367 54.000 0.040 0.000 0.828 169 D CB 0.020 40.840 40.800 0.034 0.000 0.967 169 D HN 0.470 nan 8.370 nan 0.000 0.464 170 E N -0.365 119.882 120.200 0.078 0.000 2.150 170 E HA -0.113 4.240 4.350 0.005 0.000 0.193 170 E C 2.146 178.792 176.600 0.075 0.000 0.985 170 E CA 0.509 56.990 56.400 0.134 0.000 0.814 170 E CB 0.065 29.964 29.700 0.332 0.000 0.752 170 E HN 0.416 nan 8.360 nan 0.000 0.466 171 I N 1.044 121.661 120.570 0.079 0.000 2.252 171 I HA -0.265 3.907 4.170 0.005 0.000 0.245 171 I C 2.600 178.443 176.117 -0.457 0.000 1.102 171 I CA 1.161 62.354 61.300 -0.179 0.000 1.385 171 I CB -0.148 37.668 38.000 -0.306 0.000 1.064 171 I HN 0.129 nan 8.210 nan 0.000 0.414 172 E N 0.513 120.544 120.200 -0.282 0.000 2.085 172 E HA -0.273 4.080 4.350 0.005 0.000 0.194 172 E C 2.224 178.764 176.600 -0.100 0.000 0.994 172 E CA 1.213 57.554 56.400 -0.098 0.000 0.801 172 E CB 0.114 29.866 29.700 0.088 0.000 0.743 172 E HN 0.401 nan 8.360 nan 0.000 0.453 173 Q N 0.191 119.934 119.800 -0.095 0.000 2.124 173 Q HA -0.159 4.183 4.340 0.005 0.000 0.202 173 Q C 2.305 178.228 176.000 -0.129 0.000 0.977 173 Q CA 0.771 56.524 55.803 -0.083 0.000 0.850 173 Q CB -0.370 28.335 28.738 -0.056 0.000 0.901 173 Q HN 0.311 nan 8.270 nan 0.000 0.429 174 L N 0.711 121.787 121.223 -0.246 0.000 2.056 174 L HA -0.048 4.295 4.340 0.005 0.000 0.207 174 L C 2.132 178.845 176.870 -0.260 0.000 1.078 174 L CA 2.042 56.695 54.840 -0.311 0.000 0.749 174 L CB -0.960 40.722 42.059 -0.629 0.000 0.901 174 L HN 0.111 nan 8.230 nan 0.000 0.433 175 A N -0.477 122.176 122.820 -0.278 0.000 1.908 175 A HA -0.197 4.126 4.320 0.005 0.000 0.218 175 A C 2.273 179.807 177.584 -0.084 0.000 1.181 175 A CA 2.094 54.021 52.037 -0.183 0.000 0.627 175 A CB -0.964 17.990 19.000 -0.076 0.000 0.818 175 A HN 0.506 nan 8.150 nan 0.000 0.445 176 L N -0.759 120.433 121.223 -0.052 0.000 2.201 176 L HA -0.112 4.231 4.340 0.005 0.000 0.212 176 L C 2.843 179.717 176.870 0.007 0.000 1.105 176 L CA 1.300 56.132 54.840 -0.014 0.000 0.775 176 L CB -0.215 41.836 42.059 -0.015 0.000 0.913 176 L HN 0.514 nan 8.230 nan 0.000 0.440 177 S N -0.156 115.550 115.700 0.011 0.000 2.388 177 S HA -0.094 4.379 4.470 0.005 0.000 0.223 177 S C 1.798 176.491 174.600 0.155 0.000 1.034 177 S CA 0.727 58.991 58.200 0.106 0.000 0.963 177 S CB 0.005 63.307 63.200 0.170 0.000 0.827 177 S HN 0.306 nan 8.310 nan 0.000 0.481 178 L N 1.307 122.506 121.223 -0.039 0.000 2.068 178 L HA 0.212 4.555 4.340 0.005 0.000 0.204 178 L C 2.434 179.216 176.870 -0.148 0.000 1.076 178 L CA 2.291 56.974 54.840 -0.262 0.000 0.753 178 L CB -1.328 40.313 42.059 -0.697 0.000 0.910 178 L HN 0.366 nan 8.230 nan 0.000 0.439 179 S N 0.456 116.075 115.700 -0.136 0.000 2.368 179 S HA -0.097 4.375 4.470 0.005 0.000 0.226 179 S C -0.478 174.015 174.600 -0.179 0.000 1.044 179 S CA 1.965 60.072 58.200 -0.155 0.000 1.062 179 S CB -1.384 61.758 63.200 -0.095 0.000 0.931 179 S HN 0.515 nan 8.310 nan 0.000 0.440 180 P HA 0.067 nan 4.420 nan 0.000 0.242 180 P C 0.488 177.757 177.300 -0.052 0.000 1.197 180 P CA 0.640 63.704 63.100 -0.060 0.000 0.765 180 P CB -0.081 31.646 31.700 0.046 0.000 0.936 181 E N -0.221 120.008 120.200 0.048 0.000 2.478 181 E HA 0.141 4.494 4.350 0.005 0.000 0.194 181 E C 0.828 177.579 176.600 0.251 0.000 1.045 181 E CA -0.002 56.538 56.400 0.235 0.000 0.868 181 E CB 0.150 30.054 29.700 0.341 0.000 0.885 181 E HN 0.432 nan 8.360 nan 0.000 0.505 182 I N 1.331 121.890 120.570 -0.018 0.000 2.315 182 I HA 0.151 4.324 4.170 0.005 0.000 0.291 182 I C -0.771 175.293 176.117 -0.088 0.000 1.006 182 I CA -0.546 60.770 61.300 0.026 0.000 1.265 182 I CB 0.457 38.413 38.000 -0.072 0.000 1.387 182 I HN -0.185 nan 8.210 nan 0.000 0.475 183 Y N 3.703 124.052 120.300 0.081 0.000 2.361 183 Y HA 0.515 5.068 4.550 0.004 0.000 0.337 183 Y C 0.038 175.987 175.900 0.081 0.000 0.965 183 Y CA -0.739 57.409 58.100 0.080 0.000 1.091 183 Y CB 2.330 40.857 38.460 0.111 0.000 1.182 183 Y HN 0.388 nan 8.280 nan 0.000 0.450 184 T N 4.584 119.252 114.554 0.190 0.000 2.886 184 T HA 0.651 5.004 4.350 0.005 0.000 0.292 184 T C -1.761 173.027 174.700 0.148 0.000 1.012 184 T CA -0.590 61.601 62.100 0.151 0.000 0.982 184 T CB 1.702 70.626 68.868 0.094 0.000 1.018 184 T HN 0.378 nan 8.240 nan 0.000 0.451 185 L N 2.034 123.356 121.223 0.164 0.000 2.455 185 L HA 0.883 5.226 4.340 0.005 0.000 0.264 185 L C -0.292 176.700 176.870 0.203 0.000 0.968 185 L CA 0.020 54.972 54.840 0.187 0.000 0.827 185 L CB 1.881 44.062 42.059 0.202 0.000 1.317 185 L HN 0.835 nan 8.230 nan 0.000 0.407 186 G N 2.101 111.020 108.800 0.199 0.000 2.630 186 G HA2 0.711 4.674 3.960 0.005 0.000 0.296 186 G HA3 0.711 4.674 3.960 0.005 0.000 0.296 186 G C -2.011 172.965 174.900 0.127 0.000 1.285 186 G CA -0.575 44.610 45.100 0.142 0.000 0.958 186 G HN 0.819 nan 8.290 nan 0.000 0.479 187 V N -0.557 119.351 119.914 -0.011 0.000 2.932 187 V HA 0.803 4.925 4.120 0.005 0.000 0.307 187 V C -0.592 175.391 176.094 -0.185 0.000 1.147 187 V CA -0.373 61.804 62.300 -0.206 0.000 0.951 187 V CB 1.697 33.190 31.823 -0.550 0.000 1.031 187 V HN 1.547 nan 8.190 nan 0.000 0.426 188 A N 5.804 128.529 122.820 -0.159 0.000 2.292 188 A HA 0.721 5.044 4.320 0.005 0.000 0.319 188 A C -0.016 177.506 177.584 -0.103 0.000 1.206 188 A CA -0.425 51.575 52.037 -0.061 0.000 0.835 188 A CB 1.233 20.313 19.000 0.133 0.000 1.164 188 A HN 0.859 nan 8.150 nan 0.000 0.505 189 L N 1.208 122.359 121.223 -0.121 0.000 2.513 189 L HA 0.447 4.790 4.340 0.005 0.000 0.222 189 L C 1.014 177.807 176.870 -0.128 0.000 1.096 189 L CA 1.177 55.926 54.840 -0.151 0.000 0.857 189 L CB -1.048 40.896 42.059 -0.192 0.000 1.026 189 L HN 0.891 nan 8.230 nan 0.000 0.469 190 A N -0.391 122.359 122.820 -0.117 0.000 2.594 190 A HA 0.686 5.009 4.320 0.005 0.000 0.296 190 A C -2.791 174.614 177.584 -0.299 0.000 1.061 190 A CA -0.713 51.218 52.037 -0.176 0.000 0.689 190 A CB 1.277 20.229 19.000 -0.081 0.000 1.280 190 A HN -0.167 nan 8.150 nan 0.000 0.406 191 P HA 0.403 nan 4.420 nan 0.000 0.277 191 P C -0.102 176.839 177.300 -0.598 0.000 1.271 191 P CA -0.249 62.316 63.100 -0.891 0.000 0.795 191 P CB 0.617 31.469 31.700 -1.413 0.000 1.101 192 V N 1.293 120.932 119.914 -0.459 0.000 2.655 192 V HA -0.015 4.108 4.120 0.005 0.000 0.300 192 V C 0.445 176.104 176.094 -0.726 0.000 1.044 192 V CA 0.487 62.502 62.300 -0.475 0.000 1.095 192 V CB -1.182 30.353 31.823 -0.479 0.000 0.952 192 V HN 0.494 nan 8.190 nan 0.000 0.485 193 H N 4.455 123.270 119.070 -0.425 0.000 2.489 193 H HA 0.594 5.152 4.556 0.004 0.000 0.322 193 H C -0.529 174.571 175.328 -0.379 0.000 1.091 193 H CA -0.182 55.668 56.048 -0.331 0.000 1.291 193 H CB 0.734 30.389 29.762 -0.179 0.000 1.436 193 H HN 0.491 nan 8.280 nan 0.000 0.480 194 F N 2.232 122.270 119.950 0.147 0.000 2.557 194 F HA 0.404 4.934 4.527 0.004 0.000 0.336 194 F C -1.831 173.968 175.800 -0.002 0.000 1.058 194 F CA -2.676 55.381 58.000 0.096 0.000 0.988 194 F CB 0.671 39.741 39.000 0.117 0.000 1.275 194 F HN 0.423 nan 8.300 nan 0.000 0.488 195 P HA -0.114 nan 4.420 nan 0.000 0.269 195 P C -0.551 176.776 177.300 0.045 0.000 1.185 195 P CA 0.921 63.982 63.100 -0.064 0.000 0.769 195 P CB 0.036 31.699 31.700 -0.062 0.000 0.809 196 H N 1.144 120.237 119.070 0.039 0.000 2.862 196 H HA -0.203 4.355 4.556 0.004 0.000 0.290 196 H C 0.152 175.507 175.328 0.046 0.000 1.211 196 H CA 0.926 56.994 56.048 0.033 0.000 1.140 196 H CB -2.094 27.685 29.762 0.028 0.000 1.341 196 H HN 0.647 nan 8.280 nan 0.000 0.392 197 Q N -1.839 118.024 119.800 0.105 0.000 2.489 197 Q HA -0.197 4.145 4.340 0.005 0.000 0.259 197 Q C 0.420 176.490 176.000 0.118 0.000 0.934 197 Q CA 1.719 57.580 55.803 0.095 0.000 1.131 197 Q CB -0.590 28.190 28.738 0.069 0.000 1.472 197 Q HN 0.782 nan 8.270 nan 0.000 0.560 198 K N 0.165 120.666 120.400 0.168 0.000 2.098 198 K HA 0.597 4.919 4.320 0.005 0.000 0.261 198 K C 0.259 176.970 176.600 0.185 0.000 0.987 198 K CA -0.144 56.252 56.287 0.181 0.000 0.916 198 K CB 1.333 33.960 32.500 0.212 0.000 1.039 198 K HN 0.038 nan 8.250 nan 0.000 0.455 199 T N -2.345 112.269 114.554 0.101 0.000 2.932 199 T HA 0.158 4.511 4.350 0.005 0.000 0.289 199 T C 1.173 175.946 174.700 0.122 0.000 1.039 199 T CA -0.589 61.465 62.100 -0.077 0.000 1.024 199 T CB 1.552 70.254 68.868 -0.278 0.000 1.090 199 T HN 0.628 nan 8.240 nan 0.000 0.496 200 S N 0.202 115.928 115.700 0.044 0.000 2.428 200 S HA 0.167 4.640 4.470 0.005 0.000 0.230 200 S C 0.376 175.141 174.600 0.275 0.000 1.014 200 S CA -0.015 58.371 58.200 0.311 0.000 0.957 200 S CB -1.007 62.382 63.200 0.314 0.000 0.784 200 S HN 0.887 nan 8.310 nan 0.000 0.499 201 F N -1.839 118.113 119.950 0.003 0.000 2.831 201 F HA 0.768 5.298 4.527 0.004 0.000 0.318 201 F C -1.480 174.294 175.800 -0.043 0.000 1.174 201 F CA -1.728 56.260 58.000 -0.020 0.000 0.918 201 F CB 1.198 40.171 39.000 -0.044 0.000 1.364 201 F HN -0.244 nan 8.300 nan 0.000 0.475 202 V N 2.985 123.011 119.914 0.188 0.000 2.370 202 V HA 0.473 4.596 4.120 0.005 0.000 0.279 202 V C -0.588 175.588 176.094 0.137 0.000 1.029 202 V CA -0.524 61.815 62.300 0.064 0.000 0.870 202 V CB 1.236 33.101 31.823 0.070 0.000 0.984 202 V HN 0.670 nan 8.190 nan 0.000 0.451 203 L N 4.659 125.887 121.223 0.009 0.000 2.404 203 L HA 0.683 5.025 4.340 0.005 0.000 0.272 203 L C 0.478 177.350 176.870 0.004 0.000 0.980 203 L CA -0.528 54.345 54.840 0.055 0.000 0.836 203 L CB 1.731 43.802 42.059 0.020 0.000 1.238 203 L HN 0.755 nan 8.230 nan 0.000 0.408 204 A N 3.107 125.944 122.820 0.029 0.000 2.536 204 A HA 0.031 4.354 4.320 0.005 0.000 0.234 204 A C 1.255 178.840 177.584 0.003 0.000 1.076 204 A CA 0.445 52.493 52.037 0.018 0.000 0.769 204 A CB 0.250 19.271 19.000 0.034 0.000 1.020 204 A HN 0.934 nan 8.150 nan 0.000 0.508 205 E N 0.583 120.780 120.200 -0.005 0.000 2.150 205 E HA -0.208 4.144 4.350 0.005 0.000 0.193 205 E C 0.239 176.825 176.600 -0.023 0.000 0.985 205 E CA 1.298 57.682 56.400 -0.026 0.000 0.814 205 E CB -0.248 29.439 29.700 -0.023 0.000 0.752 205 E HN 0.735 nan 8.360 nan 0.000 0.466 206 D N 0.844 121.260 120.400 0.026 0.000 2.370 206 D HA 0.072 4.714 4.640 0.005 0.000 0.230 206 D C -0.280 176.094 176.300 0.123 0.000 1.143 206 D CA -0.057 53.992 54.000 0.082 0.000 0.834 206 D CB -0.118 40.741 40.800 0.099 0.000 0.944 206 D HN 0.258 nan 8.370 nan 0.000 0.504 207 E N -0.371 119.873 120.200 0.074 0.000 2.312 207 E HA 0.527 4.880 4.350 0.005 0.000 0.267 207 E C -0.573 176.065 176.600 0.064 0.000 0.894 207 E CA -1.279 55.180 56.400 0.098 0.000 0.773 207 E CB 2.966 32.714 29.700 0.080 0.000 1.241 207 E HN 0.057 nan 8.360 nan 0.000 0.432 208 V N -1.588 118.372 119.914 0.076 0.000 3.074 208 V HA 0.741 4.863 4.120 0.005 0.000 0.314 208 V C -0.562 175.493 176.094 -0.064 0.000 1.117 208 V CA -0.770 61.508 62.300 -0.036 0.000 1.014 208 V CB 1.947 33.696 31.823 -0.123 0.000 1.057 208 V HN 0.538 nan 8.190 nan 0.000 0.438 209 S N 1.461 117.071 115.700 -0.151 0.000 2.669 209 S HA 0.690 5.163 4.470 0.005 0.000 0.315 209 S C -1.026 173.435 174.600 -0.233 0.000 1.106 209 S CA -0.412 57.703 58.200 -0.141 0.000 1.107 209 S CB -0.165 62.959 63.200 -0.126 0.000 0.990 209 S HN 0.539 nan 8.310 nan 0.000 0.471 210 F N 2.658 122.528 119.950 -0.134 0.000 2.375 210 F HA 0.550 5.080 4.527 0.004 0.000 0.333 210 F C 1.523 177.225 175.800 -0.164 0.000 1.104 210 F CA 0.638 58.572 58.000 -0.110 0.000 1.149 210 F CB 1.302 40.224 39.000 -0.129 0.000 1.190 210 F HN 0.818 nan 8.300 nan 0.000 0.533 211 G N 3.120 112.082 108.800 0.270 0.000 2.414 211 G HA2 -0.194 3.769 3.960 0.005 0.000 0.256 211 G HA3 -0.194 3.769 3.960 0.005 0.000 0.256 211 G C -0.692 174.269 174.900 0.100 0.000 1.128 211 G CA -0.226 45.063 45.100 0.315 0.000 0.944 211 G HN 0.660 nan 8.290 nan 0.000 0.500 212 I N -1.196 119.399 120.570 0.040 0.000 2.664 212 I HA 0.965 5.138 4.170 0.005 0.000 0.308 212 I C 1.092 177.213 176.117 0.008 0.000 0.984 212 I CA -0.427 60.842 61.300 -0.052 0.000 1.213 212 I CB 1.158 39.123 38.000 -0.057 0.000 1.379 212 I HN 0.229 nan 8.210 nan 0.000 0.501 213 G N 2.911 111.702 108.800 -0.015 0.000 3.365 213 G HA2 0.715 4.678 3.960 0.005 0.000 0.185 213 G HA3 0.715 4.678 3.960 0.005 0.000 0.185 213 G C -0.132 174.776 174.900 0.014 0.000 1.565 213 G CA -0.264 44.868 45.100 0.055 0.000 0.984 213 G HN 0.934 nan 8.290 nan 0.000 0.604 217 E N 1.629 121.822 120.200 -0.011 0.000 2.374 217 E HA 0.304 4.657 4.350 0.005 0.000 0.260 217 E C -2.203 174.193 176.600 -0.341 0.000 1.101 217 E CA -1.424 54.927 56.400 -0.082 0.000 0.907 217 E CB 1.036 30.649 29.700 -0.145 0.000 1.014 217 E HN 0.116 nan 8.360 nan 0.000 0.427 218 P HA 0.029 nan 4.420 nan 0.000 0.269 218 P C 0.157 176.948 177.300 -0.848 0.000 1.209 218 P CA -0.034 62.300 63.100 -1.276 0.000 0.776 218 P CB 0.410 31.606 31.700 -0.841 0.000 0.876 219 G N 0.394 108.725 108.800 -0.781 0.000 2.653 219 G HA2 0.078 4.041 3.960 0.005 0.000 0.265 219 G HA3 0.078 4.041 3.960 0.005 0.000 0.265 219 G C 0.062 174.615 174.900 -0.578 0.000 1.237 219 G CA -0.345 44.434 45.100 -0.536 0.000 0.946 219 G HN 0.440 nan 8.290 nan 0.000 0.522 220 Y N -0.957 119.110 120.300 -0.388 0.000 2.457 220 Y HA 0.156 4.709 4.550 0.005 0.000 0.292 220 Y C 1.600 177.286 175.900 -0.356 0.000 1.125 220 Y CA 0.759 58.544 58.100 -0.525 0.000 1.254 220 Y CB 0.474 38.568 38.460 -0.611 0.000 1.012 220 Y HN 0.301 nan 8.280 nan 0.000 0.555 221 R N 0.279 120.619 120.500 -0.266 0.000 2.539 221 R HA 0.394 4.736 4.340 0.005 0.000 0.295 221 R C -2.068 174.191 176.300 -0.069 0.000 1.138 221 R CA -0.357 55.614 56.100 -0.214 0.000 0.936 221 R CB 0.552 30.495 30.300 -0.595 0.000 1.182 221 R HN -0.165 nan 8.270 nan 0.000 0.459 222 V N 4.488 124.395 119.914 -0.012 0.000 2.530 222 V HA 0.392 4.515 4.120 0.005 0.000 0.282 222 V C 0.132 176.289 176.094 0.105 0.000 1.048 222 V CA -0.004 62.322 62.300 0.043 0.000 0.997 222 V CB 1.242 33.083 31.823 0.029 0.000 0.987 222 V HN 0.765 nan 8.190 nan 0.000 0.477 223 E N 2.625 122.926 120.200 0.168 0.000 2.393 223 E HA 0.463 4.816 4.350 0.005 0.000 0.273 223 E C -1.117 175.594 176.600 0.184 0.000 0.918 223 E CA -1.202 55.316 56.400 0.196 0.000 0.773 223 E CB 2.516 32.405 29.700 0.315 0.000 1.275 223 E HN 0.497 nan 8.360 nan 0.000 0.451 224 K N 1.217 121.710 120.400 0.155 0.000 2.326 224 K HA 0.150 4.473 4.320 0.005 0.000 0.275 224 K C -0.878 175.845 176.600 0.204 0.000 1.018 224 K CA -0.186 56.194 56.287 0.156 0.000 0.962 224 K CB 0.357 32.922 32.500 0.108 0.000 0.953 224 K HN 0.336 nan 8.250 nan 0.000 0.475 225 F N 3.424 123.418 119.950 0.075 0.000 2.467 225 F HA 0.139 4.668 4.527 0.004 0.000 0.362 225 F C 0.358 176.206 175.800 0.079 0.000 1.090 225 F CA 0.186 58.233 58.000 0.077 0.000 1.202 225 F CB 0.794 39.820 39.000 0.043 0.000 1.113 225 F HN 0.590 nan 8.300 nan 0.000 0.541 226 E N 4.525 124.334 120.200 -0.651 0.000 2.812 226 E HA 0.309 4.662 4.350 0.005 0.000 0.211 226 E C 0.251 176.463 176.600 -0.647 0.000 0.986 226 E CA 0.260 56.372 56.400 -0.481 0.000 1.119 226 E CB 0.423 30.019 29.700 -0.175 0.000 1.046 226 E HN 0.916 nan 8.360 nan 0.000 0.474 227 G N 0.949 108.893 108.800 -1.426 0.000 2.539 227 G HA2 -0.218 3.745 3.960 0.005 0.000 0.686 227 G HA3 -0.218 3.745 3.960 0.005 0.000 0.686 227 G C 0.730 175.476 174.900 -0.257 0.000 1.258 227 G CA -0.156 44.520 45.100 -0.707 0.000 0.846 227 G HN 0.079 nan 8.290 nan 0.000 0.647 228 S N -0.335 115.458 115.700 0.155 0.000 2.399 228 S HA -0.120 4.352 4.470 0.005 0.000 0.231 228 S C 1.847 176.618 174.600 0.284 0.000 1.022 228 S CA 2.010 60.419 58.200 0.348 0.000 0.983 228 S CB -0.110 63.328 63.200 0.397 0.000 0.803 228 S HN 1.046 nan 8.310 nan 0.000 0.480 229 E N 1.738 122.018 120.200 0.132 0.000 2.077 229 E HA -0.082 4.271 4.350 0.005 0.000 0.193 229 E C 2.237 178.878 176.600 0.069 0.000 0.989 229 E CA 1.059 57.499 56.400 0.068 0.000 0.800 229 E CB -0.133 29.583 29.700 0.027 0.000 0.746 229 E HN 0.283 nan 8.360 nan 0.000 0.452 230 R N 0.110 120.639 120.500 0.049 0.000 2.148 230 R HA 0.007 4.350 4.340 0.005 0.000 0.227 230 R C 2.397 178.797 176.300 0.167 0.000 1.103 230 R CA 0.840 56.972 56.100 0.054 0.000 0.983 230 R CB -0.570 29.723 30.300 -0.012 0.000 0.874 230 R HN 0.392 nan 8.270 nan 0.000 0.451 231 I N 0.462 121.195 120.570 0.273 0.000 2.179 231 I HA -0.251 3.921 4.170 0.005 0.000 0.242 231 I C 2.451 178.869 176.117 0.503 0.000 1.088 231 I CA 1.400 62.997 61.300 0.495 0.000 1.357 231 I CB -0.507 37.793 38.000 0.501 0.000 1.051 231 I HN 0.070 nan 8.210 nan 0.000 0.409 232 A N 1.074 124.122 122.820 0.380 0.000 1.908 232 A HA -0.188 4.135 4.320 0.005 0.000 0.218 232 A C 2.277 179.906 177.584 0.075 0.000 1.181 232 A CA 1.557 53.642 52.037 0.080 0.000 0.627 232 A CB -0.851 17.920 19.000 -0.382 0.000 0.818 232 A HN 0.388 nan 8.150 nan 0.000 0.445 233 I N -0.620 119.987 120.570 0.062 0.000 2.226 233 I HA -0.258 3.915 4.170 0.005 0.000 0.245 233 I C 2.520 178.660 176.117 0.038 0.000 1.100 233 I CA 1.815 63.134 61.300 0.032 0.000 1.374 233 I CB -0.239 37.769 38.000 0.014 0.000 1.057 233 I HN 0.523 nan 8.210 nan 0.000 0.413 234 E N 1.503 121.737 120.200 0.057 0.000 2.051 234 E HA -0.198 4.154 4.350 0.005 0.000 0.192 234 E C 2.172 178.776 176.600 0.006 0.000 0.991 234 E CA 1.459 57.830 56.400 -0.049 0.000 0.799 234 E CB -0.263 29.277 29.700 -0.265 0.000 0.748 234 E HN 0.413 nan 8.360 nan 0.000 0.449 235 L N -0.176 121.149 121.223 0.170 0.000 2.056 235 L HA -0.133 4.210 4.340 0.005 0.000 0.207 235 L C 2.474 179.421 176.870 0.128 0.000 1.078 235 L CA 0.909 55.877 54.840 0.214 0.000 0.749 235 L CB -0.371 41.893 42.059 0.342 0.000 0.901 235 L HN 0.129 nan 8.230 nan 0.000 0.433 236 V N 0.136 120.116 119.914 0.111 0.000 2.453 236 V HA -0.247 3.875 4.120 0.005 0.000 0.247 236 V C 2.348 178.492 176.094 0.082 0.000 1.048 236 V CA 1.752 64.130 62.300 0.130 0.000 1.049 236 V CB -0.797 31.092 31.823 0.109 0.000 0.672 236 V HN 0.576 nan 8.190 nan 0.000 0.457 237 N N 0.705 119.414 118.700 0.014 0.000 2.061 237 N HA -0.255 4.488 4.740 0.005 0.000 0.193 237 N C 1.858 177.293 175.510 -0.124 0.000 1.030 237 N CA 1.612 54.626 53.050 -0.061 0.000 0.856 237 N CB -0.040 38.407 38.487 -0.067 0.000 1.023 237 N HN 0.308 nan 8.380 nan 0.000 0.424 238 K N 0.964 121.299 120.400 -0.107 0.000 2.057 238 K HA -0.012 4.311 4.320 0.005 0.000 0.206 238 K C 2.323 178.842 176.600 -0.135 0.000 1.050 238 K CA 0.446 56.640 56.287 -0.154 0.000 0.935 238 K CB -0.636 31.759 32.500 -0.175 0.000 0.715 238 K HN 0.309 nan 8.250 nan 0.000 0.439 239 L N 1.050 122.234 121.223 -0.065 0.000 2.046 239 L HA -0.166 4.177 4.340 0.005 0.000 0.208 239 L C 2.667 179.354 176.870 -0.306 0.000 1.077 239 L CA 1.295 56.101 54.840 -0.056 0.000 0.747 239 L CB -0.352 41.770 42.059 0.104 0.000 0.896 239 L HN 0.183 nan 8.230 nan 0.000 0.432 240 K N 0.319 120.420 120.400 -0.498 0.000 2.063 240 K HA -0.221 4.102 4.320 0.005 0.000 0.208 240 K C 2.073 178.244 176.600 -0.714 0.000 1.048 240 K CA 1.499 57.099 56.287 -1.146 0.000 0.928 240 K CB -0.137 31.803 32.500 -0.934 0.000 0.713 240 K HN 0.282 nan 8.250 nan 0.000 0.442 241 A N 0.960 123.532 122.820 -0.413 0.000 2.019 241 A HA -0.138 4.185 4.320 0.005 0.000 0.219 241 A C 1.757 179.203 177.584 -0.230 0.000 1.164 241 A CA 1.502 53.366 52.037 -0.288 0.000 0.644 241 A CB -0.286 18.588 19.000 -0.210 0.000 0.805 241 A HN 0.347 nan 8.150 nan 0.000 0.449 242 E N -0.303 119.771 120.200 -0.211 0.000 2.140 242 E HA 0.049 4.402 4.350 0.005 0.000 0.191 242 E C 1.903 178.398 176.600 -0.175 0.000 0.973 242 E CA 0.715 57.065 56.400 -0.084 0.000 0.829 242 E CB -0.272 29.487 29.700 0.098 0.000 0.781 242 E HN 0.716 nan 8.360 nan 0.000 0.466 243 I N 0.660 120.969 120.570 -0.436 0.000 2.480 243 I HA -0.124 4.049 4.170 0.005 0.000 0.251 243 I C -0.294 175.652 176.117 -0.286 0.000 1.124 243 I CA 0.282 61.281 61.300 -0.500 0.000 1.444 243 I CB -0.379 37.335 38.000 -0.477 0.000 1.098 243 I HN 0.029 nan 8.210 nan 0.000 0.428 244 N N 0.653 119.089 118.700 -0.440 0.000 2.714 244 N HA -0.242 4.500 4.740 0.005 0.000 0.253 244 N C 0.240 175.634 175.510 -0.194 0.000 1.024 244 N CA 0.623 53.456 53.050 -0.361 0.000 0.726 244 N CB -1.255 37.125 38.487 -0.179 0.000 0.908 244 N HN 0.621 nan 8.380 nan 0.000 0.542 245 W N 0.341 121.603 121.300 -0.063 0.000 2.595 245 W HA -0.073 4.590 4.660 0.004 0.000 0.257 245 W C 1.927 178.451 176.519 0.009 0.000 1.267 245 W CA 0.960 58.307 57.345 0.003 0.000 1.300 245 W CB -0.614 28.818 29.460 -0.047 0.000 1.120 245 W HN 0.374 nan 8.180 nan 0.000 0.618 246 Q N 1.835 121.754 119.800 0.199 0.000 2.364 246 Q HA -0.131 4.212 4.340 0.005 0.000 0.207 246 Q C 1.219 177.278 176.000 0.097 0.000 0.970 246 Q CA 1.568 57.480 55.803 0.182 0.000 0.888 246 Q CB -0.684 28.095 28.738 0.068 0.000 0.951 246 Q HN 0.480 nan 8.270 nan 0.000 0.469 247 K N 0.450 120.887 120.400 0.062 0.000 2.393 247 K HA 0.163 4.485 4.320 0.005 0.000 0.193 247 K C 0.090 176.725 176.600 0.059 0.000 1.026 247 K CA 0.084 56.395 56.287 0.039 0.000 1.064 247 K CB 0.558 33.061 32.500 0.005 0.000 0.833 247 K HN 0.086 nan 8.250 nan 0.000 0.521 248 K N 0.254 120.716 120.400 0.102 0.000 2.159 248 K HA 0.289 4.612 4.320 0.005 0.000 0.266 248 K C 0.571 177.217 176.600 0.076 0.000 0.975 248 K CA -0.361 55.982 56.287 0.093 0.000 0.865 248 K CB 1.675 34.259 32.500 0.141 0.000 1.087 248 K HN -0.093 nan 8.250 nan 0.000 0.446 249 A N 2.728 125.570 122.820 0.037 0.000 1.933 249 A HA -0.137 4.185 4.320 0.005 0.000 0.218 249 A C 0.989 178.580 177.584 0.012 0.000 1.175 249 A CA 1.194 53.243 52.037 0.020 0.000 0.628 249 A CB -0.318 18.682 19.000 0.001 0.000 0.814 249 A HN 0.721 nan 8.150 nan 0.000 0.444 250 N N 0.580 119.276 118.700 -0.005 0.000 2.406 250 N HA 0.117 4.859 4.740 0.005 0.000 0.251 250 N C 0.052 175.546 175.510 -0.027 0.000 1.069 250 N CA -0.074 52.946 53.050 -0.050 0.000 0.947 250 N CB 0.687 39.108 38.487 -0.110 0.000 1.111 250 N HN 0.018 nan 8.380 nan 0.000 0.497 251 K N 2.175 122.574 120.400 -0.002 0.000 2.387 251 K HA 0.167 4.489 4.320 0.005 0.000 0.198 251 K C -0.475 176.167 176.600 0.071 0.000 1.022 251 K CA -0.071 56.268 56.287 0.086 0.000 1.128 251 K CB -0.329 32.200 32.500 0.048 0.000 0.853 251 K HN 0.574 nan 8.250 nan 0.000 0.523 252 N N 0.564 119.194 118.700 -0.116 0.000 2.434 252 N HA 0.227 4.970 4.740 0.005 0.000 0.272 252 N C -1.080 174.245 175.510 -0.309 0.000 1.040 252 N CA -0.287 52.699 53.050 -0.107 0.000 0.956 252 N CB 0.571 38.995 38.487 -0.104 0.000 1.108 252 N HN -0.088 nan 8.380 nan 0.000 0.481 253 Y N 0.967 121.275 120.300 0.013 0.000 2.536 253 Y HA 0.504 5.056 4.550 0.005 0.000 0.347 253 Y C -0.146 175.821 175.900 0.112 0.000 1.000 253 Y CA -0.905 57.226 58.100 0.052 0.000 1.051 253 Y CB 1.361 39.815 38.460 -0.010 0.000 1.259 253 Y HN 0.281 nan 8.280 nan 0.000 0.468 254 I N 3.216 123.977 120.570 0.318 0.000 2.385 254 I HA 0.340 4.513 4.170 0.005 0.000 0.294 254 I C -1.097 175.201 176.117 0.302 0.000 0.988 254 I CA -0.634 60.867 61.300 0.335 0.000 1.265 254 I CB 1.356 39.543 38.000 0.313 0.000 1.388 254 I HN 0.314 nan 8.210 nan 0.000 0.480 255 L N 7.677 129.056 121.223 0.261 0.000 2.362 255 L HA 0.622 4.965 4.340 0.005 0.000 0.275 255 L C -1.340 175.627 176.870 0.162 0.000 0.998 255 L CA -0.215 54.729 54.840 0.173 0.000 0.820 255 L CB 1.436 43.549 42.059 0.091 0.000 1.270 255 L HN 0.421 nan 8.230 nan 0.000 0.415 256 L N 5.604 126.909 121.223 0.136 0.000 2.329 256 L HA 0.664 5.007 4.340 0.005 0.000 0.279 256 L C -0.895 176.016 176.870 0.067 0.000 1.014 256 L CA -1.040 53.852 54.840 0.087 0.000 0.814 256 L CB 1.949 44.060 42.059 0.086 0.000 1.257 256 L HN 0.302 nan 8.230 nan 0.000 0.424 257 V N 2.174 122.104 119.914 0.026 0.000 2.326 257 V HA 0.304 4.427 4.120 0.005 0.000 0.281 257 V C -0.440 175.649 176.094 -0.009 0.000 1.015 257 V CA -0.545 61.781 62.300 0.044 0.000 0.823 257 V CB 1.451 33.299 31.823 0.041 0.000 1.009 257 V HN 0.733 nan 8.190 nan 0.000 0.436 258 N N 3.754 122.463 118.700 0.014 0.000 2.417 258 N HA 0.602 5.344 4.740 0.005 0.000 0.274 258 N C 0.073 175.568 175.510 -0.024 0.000 0.987 258 N CA -0.113 52.935 53.050 -0.004 0.000 0.912 258 N CB 1.873 40.375 38.487 0.024 0.000 1.177 258 N HN 0.728 nan 8.380 nan 0.000 0.490 259 G N 2.259 111.035 108.800 -0.040 0.000 2.372 259 G HA2 0.338 4.301 3.960 0.005 0.000 0.283 259 G HA3 0.338 4.301 3.960 0.005 0.000 0.283 259 G C 0.609 175.494 174.900 -0.024 0.000 1.177 259 G CA -0.475 44.595 45.100 -0.051 0.000 0.842 259 G HN 0.687 nan 8.290 nan 0.000 0.503 260 L N 1.829 123.033 121.223 -0.031 0.000 2.591 260 L HA 0.288 4.631 4.340 0.005 0.000 0.228 260 L C 1.906 178.772 176.870 -0.005 0.000 1.133 260 L CA 1.082 55.918 54.840 -0.006 0.000 0.880 260 L CB 0.232 42.286 42.059 -0.009 0.000 1.033 260 L HN 0.891 nan 8.230 nan 0.000 0.450 261 G N -1.322 107.465 108.800 -0.021 0.000 4.373 261 G HA2 -0.210 3.752 3.960 0.005 0.000 0.195 261 G HA3 -0.210 3.752 3.960 0.005 0.000 0.195 261 G C 0.836 175.719 174.900 -0.029 0.000 1.377 261 G CA 0.333 45.420 45.100 -0.022 0.000 0.858 261 G HN 0.183 nan 8.290 nan 0.000 0.307 262 S N 0.828 116.506 115.700 -0.037 0.000 2.539 262 S HA 0.339 4.812 4.470 0.005 0.000 0.221 262 S C 0.614 175.184 174.600 -0.050 0.000 0.987 262 S CA 0.944 59.119 58.200 -0.042 0.000 0.929 262 S CB 0.347 63.521 63.200 -0.044 0.000 0.832 262 S HN 0.380 nan 8.310 nan 0.000 0.492 263 T N 4.312 118.832 114.554 -0.057 0.000 2.870 263 T HA 0.348 4.700 4.350 0.005 0.000 0.300 263 T C 0.569 175.243 174.700 -0.044 0.000 0.989 263 T CA 0.180 62.241 62.100 -0.066 0.000 1.139 263 T CB 0.933 69.744 68.868 -0.095 0.000 0.920 263 T HN 0.616 nan 8.240 nan 0.000 0.537 264 T N 1.653 116.189 114.554 -0.030 0.000 2.868 264 T HA 0.228 4.581 4.350 0.005 0.000 0.292 264 T C 1.426 176.133 174.700 0.013 0.000 1.028 264 T CA -0.955 61.143 62.100 -0.005 0.000 1.059 264 T CB 0.533 69.404 68.868 0.005 0.000 0.991 264 T HN 0.187 nan 8.240 nan 0.000 0.531 265 L N 1.492 122.741 121.223 0.043 0.000 2.127 265 L HA 0.000 4.343 4.340 0.005 0.000 0.211 265 L C 2.685 179.659 176.870 0.175 0.000 1.089 265 L CA 1.685 56.585 54.840 0.099 0.000 0.757 265 L CB -1.061 41.103 42.059 0.175 0.000 0.899 265 L HN 0.909 nan 8.230 nan 0.000 0.434 266 M N -1.032 118.645 119.600 0.128 0.000 2.117 266 M HA -0.264 4.218 4.480 0.005 0.000 0.262 266 M C 2.063 178.440 176.300 0.128 0.000 1.065 266 M CA 1.823 57.201 55.300 0.130 0.000 1.114 266 M CB -0.081 32.564 32.600 0.075 0.000 1.361 266 M HN 0.283 nan 8.290 nan 0.000 0.408 267 E N 0.294 120.544 120.200 0.083 0.000 2.077 267 E HA -0.192 4.160 4.350 0.005 0.000 0.193 267 E C 2.041 178.701 176.600 0.101 0.000 0.989 267 E CA 1.523 57.971 56.400 0.080 0.000 0.800 267 E CB -0.247 29.463 29.700 0.016 0.000 0.746 267 E HN 0.552 nan 8.360 nan 0.000 0.452 268 L N -0.225 121.017 121.223 0.032 0.000 2.017 268 L HA -0.200 4.143 4.340 0.005 0.000 0.208 268 L C 2.328 179.190 176.870 -0.013 0.000 1.073 268 L CA 1.355 56.175 54.840 -0.032 0.000 0.745 268 L CB -0.494 41.452 42.059 -0.187 0.000 0.894 268 L HN 0.189 nan 8.230 nan 0.000 0.432 269 Y N -0.390 119.971 120.300 0.101 0.000 2.263 269 Y HA -0.189 4.364 4.550 0.004 0.000 0.292 269 Y C 2.909 178.890 175.900 0.135 0.000 1.130 269 Y CA 1.225 59.383 58.100 0.096 0.000 1.179 269 Y CB -0.204 38.285 38.460 0.049 0.000 0.998 269 Y HN 0.118 nan 8.280 nan 0.000 0.532 270 S N -0.001 115.866 115.700 0.279 0.000 2.368 270 S HA -0.210 4.263 4.470 0.005 0.000 0.225 270 S C 1.744 176.518 174.600 0.290 0.000 1.030 270 S CA 1.364 59.712 58.200 0.246 0.000 0.999 270 S CB -0.662 62.657 63.200 0.197 0.000 0.844 270 S HN 0.425 nan 8.310 nan 0.000 0.459 271 F N 2.486 122.508 119.950 0.119 0.000 2.146 271 F HA -0.098 4.432 4.527 0.005 0.000 0.298 271 F C 2.701 178.551 175.800 0.082 0.000 1.096 271 F CA 1.490 59.545 58.000 0.093 0.000 1.275 271 F CB -0.531 38.503 39.000 0.057 0.000 1.008 271 F HN 0.138 nan 8.300 nan 0.000 0.480 272 Q N -0.571 119.341 119.800 0.188 0.000 2.112 272 Q HA -0.318 4.024 4.340 0.005 0.000 0.206 272 Q C 2.260 178.289 176.000 0.049 0.000 0.987 272 Q CA 2.244 58.097 55.803 0.084 0.000 0.858 272 Q CB -0.950 27.854 28.738 0.111 0.000 0.905 272 Q HN 0.603 nan 8.270 nan 0.000 0.420 273 Y N 1.833 122.145 120.300 0.019 0.000 2.145 273 Y HA -0.229 4.324 4.550 0.004 0.000 0.286 273 Y C 1.804 177.665 175.900 -0.065 0.000 1.145 273 Y CA 2.171 60.268 58.100 -0.006 0.000 1.148 273 Y CB -0.300 38.176 38.460 0.027 0.000 0.981 273 Y HN 0.193 nan 8.280 nan 0.000 0.507 274 D N -0.520 119.806 120.400 -0.124 0.000 2.117 274 D HA -0.181 4.462 4.640 0.005 0.000 0.197 274 D C 2.410 178.499 176.300 -0.353 0.000 0.987 274 D CA 1.751 55.594 54.000 -0.261 0.000 0.829 274 D CB -0.466 40.217 40.800 -0.195 0.000 0.961 274 D HN 0.337 nan 8.370 nan 0.000 0.460 275 V N 1.289 120.969 119.914 -0.391 0.000 2.358 275 V HA -0.220 3.903 4.120 0.005 0.000 0.246 275 V C 2.525 178.468 176.094 -0.253 0.000 1.047 275 V CA 1.130 63.232 62.300 -0.330 0.000 1.035 275 V CB -0.309 31.323 31.823 -0.318 0.000 0.658 275 V HN 0.203 nan 8.190 nan 0.000 0.452 276 M N -0.816 118.641 119.600 -0.239 0.000 2.159 276 M HA -0.111 4.371 4.480 0.005 0.000 0.263 276 M C 2.351 178.491 176.300 -0.267 0.000 1.063 276 M CA 1.599 56.772 55.300 -0.213 0.000 1.110 276 M CB -1.094 31.413 32.600 -0.155 0.000 1.374 276 M HN 0.263 nan 8.290 nan 0.000 0.411 277 R N 0.356 120.622 120.500 -0.390 0.000 2.096 277 R HA -0.027 4.315 4.340 0.005 0.000 0.235 277 R C 2.210 178.372 176.300 -0.230 0.000 1.127 277 R CA 1.087 56.979 56.100 -0.348 0.000 0.968 277 R CB -0.799 29.211 30.300 -0.483 0.000 0.861 277 R HN 0.422 nan 8.270 nan 0.000 0.440 278 L N 0.440 121.531 121.223 -0.220 0.000 2.056 278 L HA -0.134 4.208 4.340 0.005 0.000 0.207 278 L C 2.405 179.174 176.870 -0.168 0.000 1.078 278 L CA 1.022 55.768 54.840 -0.156 0.000 0.749 278 L CB -0.409 41.571 42.059 -0.132 0.000 0.901 278 L HN 0.120 nan 8.230 nan 0.000 0.433 279 L N -0.696 120.392 121.223 -0.226 0.000 2.141 279 L HA -0.159 4.184 4.340 0.005 0.000 0.209 279 L C 2.437 179.144 176.870 -0.272 0.000 1.094 279 L CA 0.971 55.616 54.840 -0.326 0.000 0.763 279 L CB -0.491 41.351 42.059 -0.362 0.000 0.908 279 L HN 0.284 nan 8.230 nan 0.000 0.437 280 E N 0.518 120.599 120.200 -0.198 0.000 2.051 280 E HA -0.216 4.137 4.350 0.005 0.000 0.192 280 E C 2.318 178.846 176.600 -0.119 0.000 0.991 280 E CA 1.143 57.455 56.400 -0.146 0.000 0.799 280 E CB -0.157 29.468 29.700 -0.126 0.000 0.748 280 E HN 0.461 nan 8.360 nan 0.000 0.449 281 L N 1.038 122.195 121.223 -0.110 0.000 2.191 281 L HA -0.156 4.186 4.340 0.005 0.000 0.212 281 L C 2.068 178.906 176.870 -0.054 0.000 1.103 281 L CA 0.771 55.569 54.840 -0.070 0.000 0.769 281 L CB -0.292 41.732 42.059 -0.057 0.000 0.908 281 L HN 0.075 nan 8.230 nan 0.000 0.438 282 E N 0.106 120.252 120.200 -0.090 0.000 2.502 282 E HA 0.012 4.365 4.350 0.005 0.000 0.194 282 E C 1.492 178.026 176.600 -0.111 0.000 1.062 282 E CA 0.769 57.134 56.400 -0.058 0.000 0.867 282 E CB 0.381 30.016 29.700 -0.109 0.000 0.888 282 E HN 0.526 nan 8.360 nan 0.000 0.510 283 G N 1.163 109.888 108.800 -0.125 0.000 2.141 283 G HA2 -0.250 3.713 3.960 0.005 0.000 0.231 283 G HA3 -0.250 3.713 3.960 0.005 0.000 0.231 283 G C 0.268 175.094 174.900 -0.122 0.000 0.984 283 G CA 0.107 45.155 45.100 -0.087 0.000 0.660 283 G HN 0.175 nan 8.290 nan 0.000 0.525 284 L N 0.759 121.847 121.223 -0.225 0.000 2.399 284 L HA 0.656 4.999 4.340 0.005 0.000 0.266 284 L C 0.356 177.170 176.870 -0.094 0.000 1.114 284 L CA -0.516 54.206 54.840 -0.197 0.000 0.804 284 L CB 1.661 43.458 42.059 -0.437 0.000 1.146 284 L HN 0.107 nan 8.230 nan 0.000 0.451 285 S N 1.158 116.852 115.700 -0.009 0.000 2.566 285 S HA 0.360 4.833 4.470 0.005 0.000 0.324 285 S C -0.318 174.310 174.600 0.047 0.000 1.081 285 S CA -0.534 57.668 58.200 0.003 0.000 1.105 285 S CB 1.580 64.785 63.200 0.008 0.000 0.981 285 S HN 0.260 nan 8.310 nan 0.000 0.464 286 V N 5.110 125.042 119.914 0.030 0.000 2.408 286 V HA 0.255 4.377 4.120 0.005 0.000 0.267 286 V C 0.750 176.896 176.094 0.087 0.000 1.047 286 V CA -0.140 62.204 62.300 0.073 0.000 0.937 286 V CB 1.067 32.909 31.823 0.031 0.000 0.999 286 V HN 0.698 nan 8.190 nan 0.000 0.472 287 K N 3.896 124.378 120.400 0.137 0.000 2.354 287 K HA 0.306 4.629 4.320 0.005 0.000 0.194 287 K C -0.317 176.436 176.600 0.255 0.000 1.038 287 K CA 0.395 56.772 56.287 0.150 0.000 1.052 287 K CB 0.486 33.067 32.500 0.134 0.000 0.861 287 K HN 0.535 nan 8.250 nan 0.000 0.535 288 F N -0.253 119.759 119.950 0.103 0.000 2.615 288 F HA 0.328 4.857 4.527 0.004 0.000 0.312 288 F C -1.634 174.232 175.800 0.110 0.000 1.119 288 F CA -1.165 56.909 58.000 0.124 0.000 0.979 288 F CB 1.234 40.335 39.000 0.168 0.000 1.266 288 F HN -0.150 nan 8.300 nan 0.000 0.444 289 C N 6.521 125.508 119.300 -0.521 0.000 2.626 289 C HA 0.795 5.258 4.460 0.005 0.000 0.310 289 C C -1.503 173.188 174.990 -0.499 0.000 1.191 289 C CA -0.574 58.283 59.018 -0.268 0.000 1.517 289 C CB 1.309 28.970 27.740 -0.131 0.000 2.102 289 C HN 0.998 nan 8.230 nan 0.000 0.479 290 K N 4.209 124.488 120.400 -0.202 0.000 2.482 290 K HA 0.809 5.132 4.320 0.005 0.000 0.251 290 K C -1.827 174.682 176.600 -0.152 0.000 0.936 290 K CA -0.458 55.693 56.287 -0.228 0.000 0.791 290 K CB 1.885 34.228 32.500 -0.260 0.000 1.213 290 K HN 0.590 nan 8.250 nan 0.000 0.428 291 V N 2.619 122.431 119.914 -0.169 0.000 2.588 291 V HA 0.885 5.008 4.120 0.005 0.000 0.304 291 V C 0.176 176.129 176.094 -0.235 0.000 1.042 291 V CA -0.091 62.060 62.300 -0.249 0.000 0.877 291 V CB 1.327 32.840 31.823 -0.516 0.000 0.996 291 V HN 1.077 nan 8.190 nan 0.000 0.425 292 G N 3.397 112.084 108.800 -0.188 0.000 2.345 292 G HA2 0.114 4.077 3.960 0.005 0.000 0.285 292 G HA3 0.114 4.077 3.960 0.005 0.000 0.285 292 G C -1.520 173.347 174.900 -0.055 0.000 1.297 292 G CA -0.947 44.083 45.100 -0.116 0.000 0.875 292 G HN 0.476 nan 8.290 nan 0.000 0.506 293 N N 1.365 120.058 118.700 -0.012 0.000 2.448 293 N HA 0.390 5.133 4.740 0.005 0.000 0.250 293 N C 1.345 176.888 175.510 0.056 0.000 1.136 293 N CA -0.159 52.901 53.050 0.017 0.000 0.953 293 N CB 0.663 39.164 38.487 0.024 0.000 1.251 293 N HN 0.441 nan 8.380 nan 0.000 0.502 294 L N 0.290 121.557 121.223 0.074 0.000 2.425 294 L HA 0.384 4.726 4.340 0.005 0.000 0.215 294 L C 0.710 177.707 176.870 0.211 0.000 1.065 294 L CA 0.457 55.396 54.840 0.165 0.000 0.842 294 L CB 0.195 42.318 42.059 0.108 0.000 1.033 294 L HN 0.358 nan 8.230 nan 0.000 0.474 295 M N 1.006 120.679 119.600 0.122 0.000 2.265 295 M HA 0.289 4.772 4.480 0.005 0.000 0.262 295 M C -0.908 175.446 176.300 0.091 0.000 1.026 295 M CA -0.251 55.114 55.300 0.107 0.000 0.987 295 M CB 1.832 34.465 32.600 0.055 0.000 1.937 295 M HN 0.073 nan 8.290 nan 0.000 0.481 296 T N -0.015 114.618 114.554 0.132 0.000 2.870 296 T HA 0.693 5.045 4.350 0.005 0.000 0.277 296 T C -0.347 174.476 174.700 0.205 0.000 1.000 296 T CA -0.819 61.347 62.100 0.111 0.000 0.982 296 T CB 1.797 70.701 68.868 0.061 0.000 1.249 296 T HN 0.551 nan 8.240 nan 0.000 0.589 297 S N -0.139 115.645 115.700 0.140 0.000 2.383 297 S HA 0.492 4.965 4.470 0.005 0.000 0.196 297 S C 0.534 175.181 174.600 0.078 0.000 1.364 297 S CA -0.460 57.870 58.200 0.217 0.000 1.212 297 S CB -1.472 61.814 63.200 0.143 0.000 1.171 297 S HN 1.054 nan 8.310 nan 0.000 0.456 298 C N 2.526 121.776 119.300 -0.083 0.000 0.169 298 C HA -0.263 4.200 4.460 0.005 0.000 0.017 298 C C 1.387 176.245 174.990 -0.219 0.000 0.171 298 C CA 1.562 60.329 59.018 -0.418 0.000 0.499 298 C CB -1.349 25.911 27.740 -0.800 0.000 3.212 298 C HN 0.951 nan 8.230 nan 0.000 1.118 299 D N 1.486 121.786 120.400 -0.166 0.000 2.491 299 D HA 0.217 4.860 4.640 0.005 0.000 0.228 299 D C 0.176 176.465 176.300 -0.020 0.000 1.183 299 D CA -0.013 53.971 54.000 -0.026 0.000 0.827 299 D CB -0.583 40.264 40.800 0.079 0.000 0.989 299 D HN 0.787 nan 8.370 nan 0.000 0.494 300 M N 0.933 120.504 119.600 -0.048 0.000 2.248 300 M HA 0.024 4.507 4.480 0.005 0.000 0.345 300 M C -0.142 176.132 176.300 -0.042 0.000 1.243 300 M CA 0.108 55.380 55.300 -0.048 0.000 1.090 300 M CB 0.746 33.331 32.600 -0.025 0.000 1.683 300 M HN -0.060 nan 8.290 nan 0.000 0.450 301 S N 3.540 119.208 115.700 -0.055 0.000 2.475 301 S HA 0.811 5.284 4.470 0.005 0.000 0.281 301 S C -0.308 174.237 174.600 -0.092 0.000 1.198 301 S CA 0.174 58.329 58.200 -0.074 0.000 1.063 301 S CB 0.434 63.583 63.200 -0.084 0.000 0.972 301 S HN 1.034 nan 8.310 nan 0.000 0.486 302 G N 3.340 112.075 108.800 -0.108 0.000 2.338 302 G HA2 0.448 4.410 3.960 0.005 0.000 0.295 302 G HA3 0.448 4.410 3.960 0.005 0.000 0.295 302 G C -1.957 172.857 174.900 -0.143 0.000 1.461 302 G CA -0.745 44.279 45.100 -0.125 0.000 0.817 302 G HN 0.728 nan 8.290 nan 0.000 0.556 303 I N 0.716 121.186 120.570 -0.166 0.000 2.722 303 I HA 0.557 4.729 4.170 0.005 0.000 0.295 303 I C -0.038 176.053 176.117 -0.044 0.000 1.161 303 I CA -0.969 60.240 61.300 -0.153 0.000 1.032 303 I CB 2.573 40.347 38.000 -0.378 0.000 1.244 303 I HN 0.723 nan 8.210 nan 0.000 0.421 304 S N 6.255 121.968 115.700 0.021 0.000 2.532 304 S HA 0.802 5.275 4.470 0.005 0.000 0.301 304 S C -1.005 173.671 174.600 0.126 0.000 1.083 304 S CA -0.796 57.456 58.200 0.086 0.000 1.025 304 S CB 1.863 65.108 63.200 0.075 0.000 1.056 304 S HN 0.503 nan 8.310 nan 0.000 0.494 305 L N 2.143 123.468 121.223 0.170 0.000 2.329 305 L HA 0.591 4.934 4.340 0.005 0.000 0.279 305 L C -0.318 176.642 176.870 0.151 0.000 1.014 305 L CA -0.506 54.437 54.840 0.171 0.000 0.814 305 L CB 2.226 44.404 42.059 0.199 0.000 1.257 305 L HN 0.746 nan 8.230 nan 0.000 0.424 306 T N 4.026 118.663 114.554 0.139 0.000 2.824 306 T HA 0.622 4.974 4.350 0.005 0.000 0.282 306 T C -0.393 174.414 174.700 0.177 0.000 0.993 306 T CA -0.404 61.788 62.100 0.155 0.000 0.967 306 T CB 1.509 70.453 68.868 0.127 0.000 0.960 306 T HN 0.272 nan 8.240 nan 0.000 0.441 307 L N 2.004 123.361 121.223 0.223 0.000 2.342 307 L HA 0.802 5.144 4.340 0.005 0.000 0.271 307 L C -0.496 176.607 176.870 0.388 0.000 1.008 307 L CA -0.901 54.096 54.840 0.261 0.000 0.818 307 L CB 1.938 44.089 42.059 0.154 0.000 1.296 307 L HN 0.711 nan 8.230 nan 0.000 0.427 308 C N 1.657 121.230 119.300 0.455 0.000 2.607 308 C HA 0.420 4.882 4.460 0.005 0.000 0.350 308 C C 0.214 175.417 174.990 0.355 0.000 1.101 308 C CA -0.669 58.602 59.018 0.421 0.000 1.282 308 C CB 1.272 29.180 27.740 0.282 0.000 1.825 308 C HN 0.860 nan 8.230 nan 0.000 0.460 309 S N 3.692 119.515 115.700 0.206 0.000 2.552 309 S HA 0.213 4.686 4.470 0.005 0.000 0.289 309 S C 0.230 174.792 174.600 -0.064 0.000 1.304 309 S CA -0.104 57.909 58.200 -0.312 0.000 1.063 309 S CB 0.478 63.548 63.200 -0.217 0.000 0.848 309 S HN 0.920 nan 8.310 nan 0.000 0.499 310 V N 7.741 127.536 119.914 -0.199 0.000 2.242 310 V HA 0.109 4.232 4.120 0.005 0.000 0.242 310 V C 1.569 177.431 176.094 -0.388 0.000 1.240 310 V CA 0.133 62.354 62.300 -0.132 0.000 1.211 310 V CB -0.333 31.435 31.823 -0.091 0.000 1.338 310 V HN 0.961 nan 8.190 nan 0.000 0.499 311 K N 2.048 122.039 120.400 -0.682 0.000 2.103 311 K HA -0.070 4.253 4.320 0.005 0.000 0.204 311 K C 0.625 176.754 176.600 -0.785 0.000 1.052 311 K CA 0.966 56.834 56.287 -0.699 0.000 0.945 311 K CB 0.324 32.358 32.500 -0.778 0.000 0.722 311 K HN 0.631 nan 8.250 nan 0.000 0.443 312 D N -0.124 119.521 120.400 -1.257 0.000 2.492 312 D HA 0.153 4.795 4.640 0.005 0.000 0.248 312 D C -1.964 173.962 176.300 -0.623 0.000 1.101 312 D CA -2.561 50.905 54.000 -0.890 0.000 0.840 312 D CB 1.967 42.131 40.800 -1.060 0.000 1.209 312 D HN -0.107 nan 8.370 nan 0.000 0.524 313 P HA -0.159 nan 4.420 nan 0.000 0.219 313 P C 0.876 178.062 177.300 -0.191 0.000 1.146 313 P CA 0.919 63.891 63.100 -0.214 0.000 0.808 313 P CB 0.443 32.052 31.700 -0.152 0.000 0.779 314 K N -1.300 118.955 120.400 -0.242 0.000 2.211 314 K HA -0.155 4.167 4.320 0.005 0.000 0.204 314 K C 1.956 178.340 176.600 -0.360 0.000 1.047 314 K CA 1.202 57.293 56.287 -0.328 0.000 0.935 314 K CB -0.431 31.872 32.500 -0.328 0.000 0.728 314 K HN 0.213 nan 8.250 nan 0.000 0.452 315 W N 1.219 122.335 121.300 -0.306 0.000 2.374 315 W HA -0.084 4.579 4.660 0.004 0.000 0.288 315 W C 1.710 178.133 176.519 -0.161 0.000 1.218 315 W CA 0.574 57.823 57.345 -0.159 0.000 1.245 315 W CB -0.860 28.568 29.460 -0.053 0.000 1.126 315 W HN 0.038 nan 8.180 nan 0.000 0.545 316 L N -0.297 120.967 121.223 0.068 0.000 2.093 316 L HA -0.197 4.146 4.340 0.005 0.000 0.208 316 L C 2.150 179.017 176.870 -0.006 0.000 1.085 316 L CA 1.261 56.124 54.840 0.038 0.000 0.755 316 L CB -0.805 41.294 42.059 0.065 0.000 0.904 316 L HN -0.141 nan 8.230 nan 0.000 0.435 317 D N -0.286 120.052 120.400 -0.103 0.000 2.097 317 D HA -0.211 4.432 4.640 0.005 0.000 0.195 317 D C 2.146 178.418 176.300 -0.046 0.000 0.989 317 D CA 1.574 55.500 54.000 -0.123 0.000 0.827 317 D CB -0.334 40.325 40.800 -0.235 0.000 0.966 317 D HN 0.388 nan 8.370 nan 0.000 0.456 318 Y N 0.779 121.084 120.300 0.007 0.000 2.207 318 Y HA -0.116 4.437 4.550 0.004 0.000 0.287 318 Y C 2.581 178.392 175.900 -0.148 0.000 1.156 318 Y CA 0.091 58.156 58.100 -0.058 0.000 1.182 318 Y CB -0.226 38.193 38.460 -0.068 0.000 0.979 318 Y HN -0.077 nan 8.280 nan 0.000 0.521 319 L N -0.070 121.127 121.223 -0.043 0.000 2.201 319 L HA -0.199 4.144 4.340 0.005 0.000 0.212 319 L C 1.507 178.353 176.870 -0.041 0.000 1.105 319 L CA 0.883 55.570 54.840 -0.255 0.000 0.775 319 L CB -0.316 41.355 42.059 -0.646 0.000 0.913 319 L HN 0.323 nan 8.230 nan 0.000 0.440 320 N N -0.412 118.341 118.700 0.089 0.000 2.299 320 N HA 0.039 4.782 4.740 0.005 0.000 0.187 320 N C 0.240 175.883 175.510 0.221 0.000 1.099 320 N CA 0.160 53.367 53.050 0.262 0.000 0.867 320 N CB 0.556 39.202 38.487 0.264 0.000 0.974 320 N HN 0.123 nan 8.380 nan 0.000 0.477 321 V N 0.590 120.568 119.914 0.108 0.000 2.655 321 V HA 0.323 4.446 4.120 0.005 0.000 0.300 321 V C -2.454 173.697 176.094 0.096 0.000 1.044 321 V CA -1.745 60.598 62.300 0.072 0.000 1.095 321 V CB 0.311 32.155 31.823 0.035 0.000 0.952 321 V HN -0.097 nan 8.190 nan 0.000 0.485 322 P HA 0.380 nan 4.420 nan 0.000 0.275 322 P C -0.119 177.212 177.300 0.052 0.000 1.228 322 P CA 0.129 63.279 63.100 0.083 0.000 0.786 322 P CB 0.892 32.447 31.700 -0.243 0.000 0.927 323 T N -1.924 112.694 114.554 0.106 0.000 2.864 323 T HA 0.611 4.964 4.350 0.005 0.000 0.289 323 T C 0.840 175.600 174.700 0.101 0.000 1.082 323 T CA -0.624 61.513 62.100 0.061 0.000 1.009 323 T CB 1.463 70.341 68.868 0.015 0.000 1.234 323 T HN 0.287 nan 8.240 nan 0.000 0.526 324 G N -0.359 108.487 108.800 0.075 0.000 3.284 324 G HA2 0.506 4.469 3.960 0.005 0.000 0.236 324 G HA3 0.506 4.469 3.960 0.005 0.000 0.236 324 G C 0.474 175.415 174.900 0.068 0.000 1.158 324 G CA -0.032 45.120 45.100 0.086 0.000 0.774 324 G HN 1.137 nan 8.290 nan 0.000 0.545 325 A N 0.685 123.543 122.820 0.064 0.000 2.320 325 A HA 0.521 4.844 4.320 0.005 0.000 0.287 325 A C 0.911 178.481 177.584 -0.023 0.000 1.181 325 A CA -0.710 51.319 52.037 -0.013 0.000 0.831 325 A CB 0.190 19.207 19.000 0.029 0.000 1.102 325 A HN 0.585 nan 8.150 nan 0.000 0.513 326 F N 1.924 121.764 119.950 -0.182 0.000 2.269 326 F HA 0.075 4.605 4.527 0.004 0.000 0.301 326 F C 1.507 177.271 175.800 -0.060 0.000 1.082 326 F CA 1.205 59.076 58.000 -0.214 0.000 1.360 326 F CB -0.388 38.230 39.000 -0.636 0.000 1.041 326 F HN 0.413 nan 8.300 nan 0.000 0.512 327 A N -1.831 120.803 122.820 -0.309 0.000 2.308 327 A HA 0.134 4.457 4.320 0.005 0.000 0.217 327 A C 0.389 178.093 177.584 0.201 0.000 1.216 327 A CA -0.076 51.896 52.037 -0.107 0.000 0.864 327 A CB -0.687 18.011 19.000 -0.504 0.000 0.902 327 A HN 0.597 nan 8.150 nan 0.000 0.499 328 W N 0.437 121.791 121.300 0.091 0.000 1.504 328 W HA 0.399 5.062 4.660 0.005 0.000 0.313 328 W C -0.810 175.816 176.519 0.178 0.000 0.936 328 W CA -0.715 56.749 57.345 0.199 0.000 1.471 328 W CB 0.051 29.685 29.460 0.289 0.000 1.627 328 W HN 0.111 nan 8.180 nan 0.000 0.408 329 L N 1.074 122.571 121.223 0.456 0.000 2.592 329 L HA 0.093 4.435 4.340 0.005 0.000 0.227 329 L C 0.718 177.838 176.870 0.416 0.000 1.127 329 L CA 0.220 55.287 54.840 0.379 0.000 0.884 329 L CB -0.061 42.163 42.059 0.275 0.000 1.065 329 L HN -0.125 nan 8.230 nan 0.000 0.457 330 E N 0.494 120.958 120.200 0.441 0.000 2.404 330 E HA 0.279 4.632 4.350 0.005 0.000 0.261 330 E C -0.426 176.433 176.600 0.432 0.000 1.074 330 E CA 0.062 56.646 56.400 0.306 0.000 0.917 330 E CB 0.284 30.133 29.700 0.249 0.000 0.965 330 E HN 0.277 nan 8.360 nan 0.000 0.433 331 H N -2.409 116.839 119.070 0.297 0.000 3.017 331 H HA 0.351 4.910 4.556 0.005 0.000 0.346 331 H C -0.158 175.356 175.328 0.310 0.000 1.286 331 H CA -1.196 55.039 56.048 0.311 0.000 1.120 331 H CB 0.397 30.315 29.762 0.260 0.000 1.860 331 H HN 0.642 nan 8.280 nan 0.000 0.542 332 H N 0.000 119.259 119.070 0.316 0.000 2.539 332 H HA 0.000 4.559 4.556 0.004 0.000 0.296 332 H CA 0.000 56.178 56.048 0.216 0.000 1.023 332 H CB 0.000 29.878 29.762 0.194 0.000 1.292 332 H HN 0.000 nan 8.280 nan 0.000 0.496