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 3fvr_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQLFDLSLEE LKKYKPKKTA RPDFSDFWKK SLEELRQVEA EPTLESYDYP DATA SEQUENCE VKGVKVYRLT YQSFGHSKIE GFYAVPDQTG PHPALVRFHG YNASYDGGIH DATA SEQUENCE DIVNWALHGY ATFGMLVRGQ GGSEDTSVTP GGHALGWMTK GILSKDTYYY DATA SEQUENCE RGVYLDAVRA LEVIQSFPEV DEHRIGVIGG SQGGALAIAA AALSDIPKVV DATA SEQUENCE VADYPYLSNF ERAVDVALEQ PYLEINSYFR RNSDPKVEEK AFETLSYFDL DATA SEQUENCE INLAGWVKQP TLMAIGLIDK ITPPSTVFAA YNHLETDKDL KVYRYFGHEF DATA SEQUENCE IPAFQTEKLS FLQKHLLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 Q N 0.766 120.602 119.800 0.059 0.000 3.129 2 Q HA -0.128 4.210 4.340 -0.002 0.000 0.168 2 Q C -0.710 175.386 176.000 0.160 0.000 1.717 2 Q CA 0.789 56.646 55.803 0.089 0.000 0.276 2 Q CB 0.267 29.046 28.738 0.068 0.000 0.873 2 Q HN 0.433 nan 8.270 nan 0.000 0.418 3 L N 4.010 125.318 121.223 0.141 0.000 2.516 3 L HA 0.014 4.352 4.340 -0.002 0.000 0.288 3 L C 1.067 178.090 176.870 0.255 0.000 1.246 3 L CA 1.698 56.633 54.840 0.159 0.000 0.844 3 L CB -0.497 41.578 42.059 0.027 0.000 1.106 3 L HN 0.841 nan 8.230 nan 0.000 0.509 4 F N -2.462 117.472 119.950 -0.026 0.000 2.764 4 F HA 0.341 4.867 4.527 -0.002 0.000 0.393 4 F C 0.499 176.273 175.800 -0.044 0.000 0.854 4 F CA -0.613 57.371 58.000 -0.027 0.000 1.003 4 F CB -0.305 38.687 39.000 -0.013 0.000 1.085 4 F HN 0.367 nan 8.300 nan 0.000 0.592 5 D N 1.826 121.523 120.400 -1.173 0.000 2.425 5 D HA 0.306 4.945 4.640 -0.002 0.000 0.274 5 D C 0.348 176.373 176.300 -0.458 0.000 1.242 5 D CA -0.111 53.365 54.000 -0.874 0.000 1.060 5 D CB 0.767 40.993 40.800 -0.957 0.000 1.112 5 D HN 0.095 nan 8.370 nan 0.000 0.561 6 L N 0.351 121.329 121.223 -0.409 0.000 2.482 6 L HA 0.039 4.378 4.340 -0.002 0.000 0.273 6 L C 1.130 177.822 176.870 -0.297 0.000 1.228 6 L CA -0.246 54.399 54.840 -0.324 0.000 0.827 6 L CB 0.256 42.097 42.059 -0.363 0.000 1.099 6 L HN 0.358 nan 8.230 nan 0.000 0.494 7 S N 1.039 116.602 115.700 -0.229 0.000 2.584 7 S HA 0.043 4.512 4.470 -0.002 0.000 0.270 7 S C 0.855 175.309 174.600 -0.243 0.000 1.346 7 S CA -0.669 57.414 58.200 -0.195 0.000 1.018 7 S CB 0.868 63.984 63.200 -0.139 0.000 0.899 7 S HN 0.559 nan 8.310 nan 0.000 0.542 8 L N 1.158 122.256 121.223 -0.208 0.000 2.043 8 L HA -0.095 4.243 4.340 -0.002 0.000 0.212 8 L C 2.427 179.166 176.870 -0.219 0.000 1.075 8 L CA 1.961 56.663 54.840 -0.231 0.000 0.752 8 L CB -1.252 40.730 42.059 -0.128 0.000 0.891 8 L HN 0.924 nan 8.230 nan 0.000 0.432 9 E N -0.609 119.503 120.200 -0.146 0.000 2.085 9 E HA -0.255 4.094 4.350 -0.002 0.000 0.194 9 E C 2.067 178.592 176.600 -0.124 0.000 0.994 9 E CA 1.646 57.983 56.400 -0.106 0.000 0.801 9 E CB -0.064 29.590 29.700 -0.076 0.000 0.743 9 E HN 0.655 nan 8.360 nan 0.000 0.453 10 E N 0.365 120.469 120.200 -0.160 0.000 2.107 10 E HA -0.117 4.231 4.350 -0.002 0.000 0.191 10 E C 2.222 178.703 176.600 -0.199 0.000 0.982 10 E CA 0.435 56.744 56.400 -0.151 0.000 0.809 10 E CB 0.047 29.648 29.700 -0.165 0.000 0.756 10 E HN 0.209 nan 8.360 nan 0.000 0.459 11 L N 1.070 122.054 121.223 -0.398 0.000 2.042 11 L HA -0.228 4.110 4.340 -0.002 0.000 0.210 11 L C 2.271 178.841 176.870 -0.500 0.000 1.076 11 L CA 1.341 55.749 54.840 -0.720 0.000 0.749 11 L CB -0.392 40.731 42.059 -1.559 0.000 0.893 11 L HN 0.056 nan 8.230 nan 0.000 0.432 12 K N 0.178 120.409 120.400 -0.282 0.000 2.209 12 K HA -0.155 4.163 4.320 -0.002 0.000 0.204 12 K C 1.733 178.399 176.600 0.110 0.000 1.048 12 K CA 1.093 57.438 56.287 0.096 0.000 0.940 12 K CB -0.038 32.508 32.500 0.077 0.000 0.729 12 K HN 0.358 nan 8.250 nan 0.000 0.451 13 K N -0.215 120.205 120.400 0.033 0.000 2.353 13 K HA 0.014 4.333 4.320 -0.002 0.000 0.195 13 K C -0.090 176.545 176.600 0.057 0.000 1.031 13 K CA -0.209 56.098 56.287 0.034 0.000 1.079 13 K CB 0.251 32.755 32.500 0.006 0.000 0.857 13 K HN 0.025 nan 8.250 nan 0.000 0.535 14 Y N 3.299 123.567 120.300 -0.054 0.000 2.587 14 Y HA -0.007 4.542 4.550 -0.002 0.000 0.344 14 Y C -0.163 175.720 175.900 -0.029 0.000 1.061 14 Y CA 0.018 58.089 58.100 -0.049 0.000 1.370 14 Y CB 0.195 38.614 38.460 -0.067 0.000 1.163 14 Y HN -0.199 nan 8.280 nan 0.000 0.527 15 K N 9.350 129.438 120.400 -0.521 0.000 2.865 15 K HA 0.297 4.615 4.320 -0.002 0.000 0.215 15 K C -2.969 173.341 176.600 -0.484 0.000 1.120 15 K CA -1.755 54.206 56.287 -0.544 0.000 1.037 15 K CB 0.710 32.959 32.500 -0.419 0.000 1.233 15 K HN 0.413 nan 8.250 nan 0.000 0.577 16 P HA -0.003 nan 4.420 nan 0.000 0.267 16 P C -0.759 176.517 177.300 -0.039 0.000 1.200 16 P CA -0.196 62.724 63.100 -0.300 0.000 0.772 16 P CB 0.610 32.129 31.700 -0.303 0.000 0.855 17 K N 2.645 123.007 120.400 -0.063 0.000 2.448 17 K HA 0.077 4.395 4.320 -0.002 0.000 0.278 17 K C 0.643 177.173 176.600 -0.117 0.000 1.009 17 K CA 0.185 56.439 56.287 -0.056 0.000 0.995 17 K CB 0.172 32.631 32.500 -0.069 0.000 0.917 17 K HN 0.417 nan 8.250 nan 0.000 0.481 18 K N 0.696 120.985 120.400 -0.184 0.000 2.469 18 K HA -0.039 4.279 4.320 -0.002 0.000 0.274 18 K C 1.005 177.452 176.600 -0.256 0.000 0.983 18 K CA 0.564 56.657 56.287 -0.323 0.000 0.974 18 K CB 0.234 32.495 32.500 -0.398 0.000 0.913 18 K HN 0.667 nan 8.250 nan 0.000 0.493 19 T N -2.012 112.371 114.554 -0.285 0.000 3.129 19 T HA 0.254 4.603 4.350 -0.002 0.000 0.267 19 T C 0.478 174.994 174.700 -0.307 0.000 1.018 19 T CA -0.585 61.375 62.100 -0.233 0.000 0.903 19 T CB 0.396 69.166 68.868 -0.163 0.000 1.067 19 T HN 0.523 nan 8.240 nan 0.000 0.549 20 A N 2.052 124.611 122.820 -0.435 0.000 2.520 20 A HA 0.545 4.863 4.320 -0.002 0.000 0.245 20 A C 0.496 177.898 177.584 -0.305 0.000 1.072 20 A CA -0.308 51.399 52.037 -0.549 0.000 0.761 20 A CB 0.087 18.530 19.000 -0.929 0.000 1.004 20 A HN 0.401 nan 8.150 nan 0.000 0.499 21 R N 2.473 122.816 120.500 -0.262 0.000 2.637 21 R HA 0.343 4.682 4.340 -0.002 0.000 0.269 21 R C -1.703 174.632 176.300 0.058 0.000 1.089 21 R CA -1.776 54.264 56.100 -0.099 0.000 1.177 21 R CB -0.284 29.963 30.300 -0.087 0.000 1.091 21 R HN 0.450 nan 8.270 nan 0.000 0.540 22 P HA -0.143 nan 4.420 nan 0.000 0.217 22 P C -0.093 177.313 177.300 0.177 0.000 1.148 22 P CA 1.370 64.532 63.100 0.103 0.000 0.828 22 P CB 0.163 31.906 31.700 0.072 0.000 0.783 23 D N -2.030 118.504 120.400 0.224 0.000 2.358 23 D HA -0.032 4.606 4.640 -0.002 0.000 0.224 23 D C 1.421 177.953 176.300 0.386 0.000 1.123 23 D CA -0.520 53.631 54.000 0.253 0.000 0.833 23 D CB -0.994 39.917 40.800 0.186 0.000 0.946 23 D HN 0.104 nan 8.370 nan 0.000 0.505 24 F N 2.007 122.132 119.950 0.291 0.000 2.043 24 F HA -0.277 4.248 4.527 -0.003 0.000 0.297 24 F C 2.451 178.548 175.800 0.494 0.000 1.121 24 F CA 2.029 60.258 58.000 0.380 0.000 1.199 24 F CB -0.478 38.618 39.000 0.160 0.000 0.968 24 F HN 0.062 nan 8.300 nan 0.000 0.478 25 S N -0.596 115.439 115.700 0.557 0.000 2.368 25 S HA -0.264 4.205 4.470 -0.002 0.000 0.225 25 S C 1.894 176.666 174.600 0.287 0.000 1.030 25 S CA 1.814 60.342 58.200 0.545 0.000 0.999 25 S CB -0.780 62.737 63.200 0.529 0.000 0.844 25 S HN 0.645 nan 8.310 nan 0.000 0.459 26 D N -0.228 120.299 120.400 0.211 0.000 2.144 26 D HA -0.125 4.513 4.640 -0.002 0.000 0.199 26 D C 1.685 178.001 176.300 0.027 0.000 0.984 26 D CA 1.136 55.198 54.000 0.105 0.000 0.834 26 D CB -0.421 40.437 40.800 0.097 0.000 0.955 26 D HN 0.474 nan 8.370 nan 0.000 0.465 27 F N -0.470 119.391 119.950 -0.148 0.000 2.095 27 F HA -0.102 4.423 4.527 -0.002 0.000 0.298 27 F C 1.657 177.183 175.800 -0.456 0.000 1.104 27 F CA 1.555 59.314 58.000 -0.402 0.000 1.232 27 F CB -0.641 37.934 39.000 -0.708 0.000 0.987 27 F HN 0.058 nan 8.300 nan 0.000 0.475 28 W N 0.797 121.928 121.300 -0.282 0.000 2.436 28 W HA -0.053 4.606 4.660 -0.002 0.000 0.284 28 W C 2.580 178.940 176.519 -0.265 0.000 1.225 28 W CA 0.799 57.948 57.345 -0.327 0.000 1.271 28 W CB -0.296 29.134 29.460 -0.051 0.000 1.114 28 W HN -0.145 nan 8.180 nan 0.000 0.559 29 K N 0.939 121.342 120.400 0.006 0.000 2.026 29 K HA -0.191 4.128 4.320 -0.002 0.000 0.208 29 K C 1.769 178.311 176.600 -0.098 0.000 1.048 29 K CA 1.329 57.593 56.287 -0.037 0.000 0.929 29 K CB -0.055 32.431 32.500 -0.023 0.000 0.713 29 K HN -0.060 nan 8.250 nan 0.000 0.439 30 K N 0.503 120.803 120.400 -0.166 0.000 2.097 30 K HA 0.005 4.323 4.320 -0.002 0.000 0.205 30 K C 2.104 178.565 176.600 -0.231 0.000 1.050 30 K CA 1.241 57.421 56.287 -0.178 0.000 0.938 30 K CB -0.330 32.061 32.500 -0.183 0.000 0.718 30 K HN 0.030 nan 8.250 nan 0.000 0.442 31 S N 0.738 116.183 115.700 -0.426 0.000 2.368 31 S HA -0.048 4.421 4.470 -0.002 0.000 0.225 31 S C 1.796 176.297 174.600 -0.165 0.000 1.030 31 S CA 0.970 58.909 58.200 -0.436 0.000 0.999 31 S CB -0.243 62.480 63.200 -0.796 0.000 0.844 31 S HN 0.171 nan 8.310 nan 0.000 0.459 32 L N 1.213 122.390 121.223 -0.076 0.000 2.141 32 L HA -0.102 4.237 4.340 -0.002 0.000 0.209 32 L C 2.497 179.356 176.870 -0.018 0.000 1.094 32 L CA 1.128 55.960 54.840 -0.013 0.000 0.763 32 L CB -0.495 41.562 42.059 -0.003 0.000 0.908 32 L HN 0.367 nan 8.230 nan 0.000 0.437 33 E N -0.049 120.129 120.200 -0.037 0.000 2.107 33 E HA -0.196 4.153 4.350 -0.002 0.000 0.191 33 E C 1.980 178.582 176.600 0.002 0.000 0.982 33 E CA 0.849 57.236 56.400 -0.022 0.000 0.809 33 E CB 0.040 29.721 29.700 -0.032 0.000 0.756 33 E HN 0.521 nan 8.360 nan 0.000 0.459 34 E N 0.816 121.029 120.200 0.021 0.000 2.204 34 E HA -0.134 4.214 4.350 -0.002 0.000 0.194 34 E C 2.163 178.830 176.600 0.111 0.000 0.989 34 E CA 0.342 56.791 56.400 0.081 0.000 0.824 34 E CB 0.042 29.859 29.700 0.194 0.000 0.756 34 E HN 0.220 nan 8.360 nan 0.000 0.477 35 L N 1.560 122.856 121.223 0.122 0.000 2.044 35 L HA -0.154 4.185 4.340 -0.002 0.000 0.205 35 L C 2.611 179.507 176.870 0.043 0.000 1.075 35 L CA 1.577 56.489 54.840 0.121 0.000 0.747 35 L CB -0.265 41.851 42.059 0.095 0.000 0.903 35 L HN 0.086 nan 8.230 nan 0.000 0.435 36 R N -0.378 120.134 120.500 0.019 0.000 2.193 36 R HA -0.199 4.139 4.340 -0.002 0.000 0.229 36 R C 1.745 178.046 176.300 0.001 0.000 1.110 36 R CA 1.407 57.507 56.100 -0.000 0.000 0.988 36 R CB -0.564 29.730 30.300 -0.011 0.000 0.871 36 R HN 0.481 nan 8.270 nan 0.000 0.458 37 Q N 0.809 120.610 119.800 0.002 0.000 2.488 37 Q HA 0.088 4.426 4.340 -0.002 0.000 0.211 37 Q C -0.379 175.626 176.000 0.008 0.000 0.967 37 Q CA 0.317 56.123 55.803 0.004 0.000 0.926 37 Q CB 0.635 29.374 28.738 0.001 0.000 0.992 37 Q HN 0.132 nan 8.270 nan 0.000 0.506 38 V N 2.338 122.245 119.914 -0.012 0.000 2.370 38 V HA 0.102 4.220 4.120 -0.002 0.000 0.283 38 V C 0.053 176.170 176.094 0.038 0.000 1.023 38 V CA -0.725 61.575 62.300 -0.000 0.000 0.857 38 V CB 1.480 33.243 31.823 -0.098 0.000 0.985 38 V HN 0.110 nan 8.190 nan 0.000 0.443 39 E N 3.163 123.403 120.200 0.066 0.000 2.366 39 E HA 0.195 4.544 4.350 -0.002 0.000 0.266 39 E C 1.147 177.779 176.600 0.054 0.000 1.015 39 E CA 0.305 56.732 56.400 0.045 0.000 0.906 39 E CB 1.554 31.281 29.700 0.045 0.000 0.979 39 E HN 0.738 nan 8.360 nan 0.000 0.443 40 A N 4.447 127.282 122.820 0.025 0.000 1.883 40 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 40 A C 0.644 178.271 177.584 0.072 0.000 1.186 40 A CA 1.378 53.436 52.037 0.035 0.000 0.624 40 A CB -0.534 18.431 19.000 -0.058 0.000 0.822 40 A HN 0.851 nan 8.150 nan 0.000 0.444 41 E N -0.641 119.584 120.200 0.042 0.000 2.199 41 E HA -0.157 4.191 4.350 -0.002 0.000 0.208 41 E C -2.124 174.515 176.600 0.066 0.000 1.310 41 E CA 0.325 56.753 56.400 0.047 0.000 0.709 41 E CB -1.855 27.874 29.700 0.049 0.000 1.127 41 E HN 0.657 nan 8.360 nan 0.000 0.354 42 P HA 0.011 nan 4.420 nan 0.000 0.269 42 P C -0.032 177.308 177.300 0.067 0.000 1.215 42 P CA 0.340 63.496 63.100 0.094 0.000 0.780 42 P CB 1.112 32.861 31.700 0.082 0.000 0.898 43 T N -0.266 114.324 114.554 0.060 0.000 2.912 43 T HA 0.602 4.950 4.350 -0.002 0.000 0.299 43 T C -0.851 173.865 174.700 0.027 0.000 1.052 43 T CA -0.842 61.279 62.100 0.036 0.000 0.996 43 T CB 0.995 69.887 68.868 0.041 0.000 1.070 43 T HN 0.110 nan 8.240 nan 0.000 0.465 44 L N 2.500 123.726 121.223 0.006 0.000 2.386 44 L HA 0.688 5.026 4.340 -0.002 0.000 0.271 44 L C -0.148 176.797 176.870 0.124 0.000 0.993 44 L CA -0.533 54.317 54.840 0.017 0.000 0.819 44 L CB 1.629 43.573 42.059 -0.191 0.000 1.294 44 L HN 1.089 nan 8.230 nan 0.000 0.414 45 E N 1.241 121.594 120.200 0.254 0.000 2.278 45 E HA 0.420 4.769 4.350 -0.002 0.000 0.272 45 E C -0.822 176.013 176.600 0.393 0.000 0.890 45 E CA -0.616 55.950 56.400 0.276 0.000 0.770 45 E CB 1.942 31.760 29.700 0.198 0.000 1.212 45 E HN 0.534 nan 8.360 nan 0.000 0.415 46 S N 3.379 119.285 115.700 0.344 0.000 2.558 46 S HA 0.053 4.521 4.470 -0.002 0.000 0.288 46 S C -0.542 174.164 174.600 0.176 0.000 1.318 46 S CA -0.300 57.988 58.200 0.146 0.000 1.056 46 S CB 0.179 63.404 63.200 0.041 0.000 0.853 46 S HN 0.584 nan 8.310 nan 0.000 0.505 47 Y N 1.072 121.345 120.300 -0.045 0.000 2.346 47 Y HA 0.362 4.910 4.550 -0.003 0.000 0.332 47 Y C -0.911 174.972 175.900 -0.028 0.000 0.985 47 Y CA -1.056 57.059 58.100 0.025 0.000 1.112 47 Y CB 1.216 39.746 38.460 0.117 0.000 1.170 47 Y HN 0.716 nan 8.280 nan 0.000 0.447 48 D N 4.415 124.591 120.400 -0.374 0.000 2.424 48 D HA 0.128 4.766 4.640 -0.002 0.000 0.244 48 D C -1.421 174.777 176.300 -0.169 0.000 1.134 48 D CA 1.214 55.067 54.000 -0.245 0.000 0.881 48 D CB 0.401 41.056 40.800 -0.242 0.000 1.191 48 D HN 0.540 nan 8.370 nan 0.000 0.445 49 Y N 2.130 122.337 120.300 -0.155 0.000 2.442 49 Y HA 0.256 4.804 4.550 -0.002 0.000 0.330 49 Y C -2.300 173.561 175.900 -0.066 0.000 1.100 49 Y CA -1.876 56.171 58.100 -0.088 0.000 1.034 49 Y CB 2.032 40.467 38.460 -0.041 0.000 1.285 49 Y HN 0.246 nan 8.280 nan 0.000 0.440 50 P HA 0.130 nan 4.420 nan 0.000 0.238 50 P C -1.066 176.163 177.300 -0.118 0.000 1.729 50 P CA 0.553 63.489 63.100 -0.275 0.000 1.055 50 P CB 0.303 31.806 31.700 -0.328 0.000 1.980 51 V N 1.650 121.600 119.914 0.061 0.000 2.932 51 V HA 0.385 4.503 4.120 -0.002 0.000 0.307 51 V C -0.924 175.205 176.094 0.058 0.000 1.147 51 V CA -1.047 61.323 62.300 0.117 0.000 0.951 51 V CB 3.091 35.081 31.823 0.279 0.000 1.031 51 V HN 0.262 nan 8.190 nan 0.000 0.426 52 K N 4.018 124.436 120.400 0.030 0.000 2.159 52 K HA 0.657 4.975 4.320 -0.002 0.000 0.266 52 K C 0.642 177.245 176.600 0.005 0.000 0.975 52 K CA 0.466 56.759 56.287 0.009 0.000 0.865 52 K CB 1.323 33.822 32.500 -0.001 0.000 1.087 52 K HN 1.673 nan 8.250 nan 0.000 0.446 53 G N 1.400 110.200 108.800 -0.001 0.000 2.141 53 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.231 53 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.231 53 G C -0.634 174.254 174.900 -0.020 0.000 0.984 53 G CA 0.029 45.123 45.100 -0.009 0.000 0.660 53 G HN 0.525 nan 8.290 nan 0.000 0.525 54 V N 0.209 120.112 119.914 -0.019 0.000 2.851 54 V HA 0.534 4.652 4.120 -0.002 0.000 0.307 54 V C -0.355 175.705 176.094 -0.057 0.000 1.129 54 V CA -1.135 61.139 62.300 -0.043 0.000 0.932 54 V CB 2.098 33.896 31.823 -0.043 0.000 1.024 54 V HN 0.285 nan 8.190 nan 0.000 0.426 55 K N 3.190 123.539 120.400 -0.086 0.000 2.206 55 K HA 0.786 5.105 4.320 -0.002 0.000 0.264 55 K C -1.175 175.259 176.600 -0.277 0.000 0.967 55 K CA -0.642 55.537 56.287 -0.179 0.000 0.844 55 K CB 2.387 34.816 32.500 -0.119 0.000 1.099 55 K HN 0.410 nan 8.250 nan 0.000 0.441 56 V N 3.638 123.338 119.914 -0.356 0.000 2.581 56 V HA 0.472 4.590 4.120 -0.002 0.000 0.303 56 V C -1.013 174.888 176.094 -0.321 0.000 1.041 56 V CA -0.794 61.375 62.300 -0.218 0.000 0.907 56 V CB 0.752 32.528 31.823 -0.079 0.000 0.994 56 V HN 0.612 nan 8.190 nan 0.000 0.442 57 Y N 1.779 122.229 120.300 0.251 0.000 2.609 57 Y HA 0.748 5.297 4.550 -0.002 0.000 0.342 57 Y C -0.124 176.008 175.900 0.386 0.000 1.058 57 Y CA -1.213 57.077 58.100 0.316 0.000 1.055 57 Y CB 1.605 40.237 38.460 0.288 0.000 1.292 57 Y HN 0.514 nan 8.280 nan 0.000 0.476 58 R N 1.920 122.704 120.500 0.474 0.000 2.255 58 R HA 0.610 4.949 4.340 -0.002 0.000 0.326 58 R C -1.957 174.479 176.300 0.228 0.000 0.986 58 R CA -0.573 55.690 56.100 0.271 0.000 0.847 58 R CB 0.542 30.942 30.300 0.167 0.000 1.111 58 R HN 0.661 nan 8.270 nan 0.000 0.452 59 L N 3.809 125.158 121.223 0.210 0.000 2.334 59 L HA 0.747 5.086 4.340 -0.002 0.000 0.276 59 L C -0.858 176.052 176.870 0.068 0.000 1.014 59 L CA 0.154 55.063 54.840 0.115 0.000 0.815 59 L CB 2.068 44.120 42.059 -0.011 0.000 1.268 59 L HN 0.914 nan 8.230 nan 0.000 0.428 60 T N 1.459 116.031 114.554 0.031 0.000 2.896 60 T HA 0.816 5.164 4.350 -0.002 0.000 0.297 60 T C -0.997 173.724 174.700 0.034 0.000 1.108 60 T CA -0.473 61.597 62.100 -0.050 0.000 1.004 60 T CB 1.571 70.415 68.868 -0.039 0.000 1.159 60 T HN 0.829 nan 8.240 nan 0.000 0.499 61 Y N -1.278 119.019 120.300 -0.005 0.000 2.641 61 Y HA 0.662 5.211 4.550 -0.002 0.000 0.333 61 Y C -1.195 174.713 175.900 0.013 0.000 1.174 61 Y CA -1.508 56.582 58.100 -0.016 0.000 1.057 61 Y CB 0.933 39.354 38.460 -0.064 0.000 1.322 61 Y HN 0.549 nan 8.280 nan 0.000 0.457 62 Q N 1.935 121.884 119.800 0.249 0.000 2.259 62 Q HA 0.617 4.955 4.340 -0.002 0.000 0.249 62 Q C -0.630 175.519 176.000 0.248 0.000 0.914 62 Q CA -0.267 55.642 55.803 0.177 0.000 0.904 62 Q CB 2.009 30.833 28.738 0.144 0.000 1.213 62 Q HN 0.851 nan 8.270 nan 0.000 0.428 63 S N 0.926 116.730 115.700 0.174 0.000 2.903 63 S HA 0.523 4.992 4.470 -0.002 0.000 0.314 63 S C -1.002 173.657 174.600 0.099 0.000 1.177 63 S CA -0.698 57.616 58.200 0.190 0.000 0.859 63 S CB 0.382 63.752 63.200 0.283 0.000 1.265 63 S HN 0.465 nan 8.310 nan 0.000 0.584 64 F N 2.288 122.233 119.950 -0.009 0.000 2.623 64 F HA 0.339 4.865 4.527 -0.003 0.000 0.381 64 F C 1.552 177.298 175.800 -0.089 0.000 1.081 64 F CA 1.749 59.711 58.000 -0.063 0.000 1.293 64 F CB -0.207 38.783 39.000 -0.017 0.000 1.006 64 F HN 0.938 nan 8.300 nan 0.000 0.578 65 G N 5.192 113.435 108.800 -0.928 0.000 2.168 65 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.257 65 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.257 65 G C 0.258 174.996 174.900 -0.271 0.000 0.997 65 G CA 0.318 45.005 45.100 -0.688 0.000 0.708 65 G HN 1.488 nan 8.290 nan 0.000 0.520 66 H N -1.499 117.489 119.070 -0.137 0.000 2.839 66 H HA -0.162 4.392 4.556 -0.003 0.000 0.298 66 H C 0.640 175.944 175.328 -0.041 0.000 1.224 66 H CA 1.196 57.208 56.048 -0.062 0.000 1.144 66 H CB -1.925 27.798 29.762 -0.066 0.000 1.372 66 H HN 0.604 nan 8.280 nan 0.000 0.408 67 S N 0.590 116.311 115.700 0.034 0.000 2.537 67 S HA 0.270 4.738 4.470 -0.002 0.000 0.275 67 S C 0.826 175.431 174.600 0.008 0.000 1.272 67 S CA -0.771 57.443 58.200 0.023 0.000 1.050 67 S CB 2.240 65.451 63.200 0.018 0.000 0.961 67 S HN 0.300 nan 8.310 nan 0.000 0.496 68 K N 3.810 124.200 120.400 -0.018 0.000 2.284 68 K HA 0.247 4.566 4.320 -0.002 0.000 0.287 68 K C -0.694 175.821 176.600 -0.142 0.000 1.081 68 K CA -0.415 55.832 56.287 -0.066 0.000 0.910 68 K CB 0.108 32.583 32.500 -0.042 0.000 1.088 68 K HN 0.397 nan 8.250 nan 0.000 0.478 69 I N 3.600 123.986 120.570 -0.306 0.000 2.440 69 I HA 0.285 4.453 4.170 -0.002 0.000 0.294 69 I C 0.438 176.303 176.117 -0.420 0.000 0.995 69 I CA -0.286 60.775 61.300 -0.399 0.000 1.306 69 I CB 1.311 38.953 38.000 -0.598 0.000 1.407 69 I HN 0.724 nan 8.210 nan 0.000 0.501 70 E N 2.357 122.441 120.200 -0.193 0.000 2.423 70 E HA 0.849 5.197 4.350 -0.002 0.000 0.269 70 E C -0.553 176.056 176.600 0.015 0.000 0.948 70 E CA -1.086 55.263 56.400 -0.086 0.000 0.802 70 E CB 2.973 32.594 29.700 -0.131 0.000 1.339 70 E HN 0.814 nan 8.360 nan 0.000 0.445 71 G N 0.133 108.946 108.800 0.022 0.000 2.340 71 G HA2 0.273 4.232 3.960 -0.002 0.000 0.300 71 G HA3 0.273 4.232 3.960 -0.002 0.000 0.300 71 G C -1.733 173.174 174.900 0.012 0.000 1.488 71 G CA -1.044 43.977 45.100 -0.133 0.000 0.878 71 G HN 0.279 nan 8.290 nan 0.000 0.618 72 F N 0.266 120.267 119.950 0.084 0.000 2.384 72 F HA 0.578 5.104 4.527 -0.003 0.000 0.338 72 F C 0.047 176.088 175.800 0.402 0.000 1.103 72 F CA -0.340 57.747 58.000 0.145 0.000 1.157 72 F CB 1.529 40.492 39.000 -0.062 0.000 1.167 72 F HN 0.494 nan 8.300 nan 0.000 0.529 73 Y N 2.843 123.451 120.300 0.513 0.000 2.326 73 Y HA 0.681 5.230 4.550 -0.003 0.000 0.329 73 Y C -1.053 175.062 175.900 0.359 0.000 0.973 73 Y CA -1.345 57.034 58.100 0.465 0.000 1.162 73 Y CB 0.936 39.650 38.460 0.424 0.000 1.147 73 Y HN 0.619 nan 8.280 nan 0.000 0.456 74 A N 5.720 128.497 122.820 -0.071 0.000 2.318 74 A HA 0.822 5.141 4.320 -0.002 0.000 0.324 74 A C -1.657 175.728 177.584 -0.331 0.000 1.170 74 A CA -0.627 51.311 52.037 -0.166 0.000 0.810 74 A CB 0.978 19.931 19.000 -0.078 0.000 1.198 74 A HN 0.557 nan 8.150 nan 0.000 0.484 75 V N 3.814 123.567 119.914 -0.268 0.000 2.588 75 V HA 0.384 4.502 4.120 -0.002 0.000 0.304 75 V C -2.538 173.437 176.094 -0.198 0.000 1.042 75 V CA -1.919 60.227 62.300 -0.256 0.000 0.877 75 V CB 2.009 33.727 31.823 -0.174 0.000 0.996 75 V HN 0.772 nan 8.190 nan 0.000 0.425 76 P HA 0.044 nan 4.420 nan 0.000 0.264 76 P C -0.503 176.699 177.300 -0.164 0.000 1.193 76 P CA 0.096 63.025 63.100 -0.285 0.000 0.763 76 P CB 0.298 31.706 31.700 -0.487 0.000 0.810 77 D N 3.910 124.276 120.400 -0.056 0.000 2.600 77 D HA 0.043 4.681 4.640 -0.002 0.000 0.226 77 D C -0.148 176.179 176.300 0.046 0.000 1.119 77 D CA 0.227 54.232 54.000 0.009 0.000 1.051 77 D CB -0.330 40.472 40.800 0.003 0.000 1.106 77 D HN 0.259 nan 8.370 nan 0.000 0.491 78 Q N -0.315 119.552 119.800 0.112 0.000 2.756 78 Q HA 0.226 4.564 4.340 -0.002 0.000 0.295 78 Q C -1.072 175.053 176.000 0.207 0.000 0.903 78 Q CA -0.963 54.922 55.803 0.138 0.000 0.768 78 Q CB 0.045 28.856 28.738 0.121 0.000 1.472 78 Q HN -0.031 nan 8.270 nan 0.000 0.416 79 T N 1.574 116.188 114.554 0.099 0.000 2.908 79 T HA 0.329 4.678 4.350 -0.002 0.000 0.301 79 T C 0.502 175.122 174.700 -0.134 0.000 1.019 79 T CA 0.850 62.959 62.100 0.016 0.000 1.152 79 T CB 0.361 69.227 68.868 -0.004 0.000 0.966 79 T HN 0.583 nan 8.240 nan 0.000 0.540 80 G N 3.808 112.409 108.800 -0.331 0.000 2.574 80 G HA2 0.552 4.510 3.960 -0.002 0.000 0.248 80 G HA3 0.552 4.510 3.960 -0.002 0.000 0.248 80 G C -2.286 172.429 174.900 -0.308 0.000 1.422 80 G CA -1.100 43.561 45.100 -0.731 0.000 1.051 80 G HN 0.480 nan 8.290 nan 0.000 0.560 81 P HA 0.257 nan 4.420 nan 0.000 0.272 81 P C -0.711 176.408 177.300 -0.302 0.000 1.223 81 P CA 0.086 63.046 63.100 -0.234 0.000 0.784 81 P CB 0.549 32.202 31.700 -0.078 0.000 0.923 82 H N 1.131 120.232 119.070 0.053 0.000 2.573 82 H HA 0.346 4.901 4.556 -0.001 0.000 0.351 82 H C -2.210 173.160 175.328 0.070 0.000 1.163 82 H CA -2.061 54.015 56.048 0.046 0.000 1.205 82 H CB 1.188 30.985 29.762 0.057 0.000 1.605 82 H HN 0.328 nan 8.280 nan 0.000 0.525 83 P HA 0.300 nan 4.420 nan 0.000 0.274 83 P C -0.870 176.601 177.300 0.285 0.000 1.237 83 P CA -0.345 62.873 63.100 0.196 0.000 0.793 83 P CB 1.214 33.010 31.700 0.161 0.000 0.977 84 A N 2.079 125.054 122.820 0.259 0.000 2.479 84 A HA 0.829 5.148 4.320 -0.002 0.000 0.296 84 A C -1.192 176.463 177.584 0.117 0.000 1.121 84 A CA -0.816 51.361 52.037 0.234 0.000 0.743 84 A CB 1.207 20.329 19.000 0.203 0.000 1.323 84 A HN 0.478 nan 8.150 nan 0.000 0.415 85 L N 0.526 121.774 121.223 0.042 0.000 2.431 85 L HA 0.574 4.912 4.340 -0.002 0.000 0.266 85 L C -1.240 175.561 176.870 -0.116 0.000 0.978 85 L CA -0.943 53.802 54.840 -0.158 0.000 0.822 85 L CB 2.334 44.123 42.059 -0.449 0.000 1.310 85 L HN 0.415 nan 8.230 nan 0.000 0.409 86 V N 2.779 122.572 119.914 -0.201 0.000 2.334 86 V HA 0.432 4.550 4.120 -0.002 0.000 0.281 86 V C -0.070 175.658 176.094 -0.610 0.000 1.016 86 V CA -0.527 61.593 62.300 -0.301 0.000 0.832 86 V CB 1.542 33.212 31.823 -0.255 0.000 0.999 86 V HN 0.691 nan 8.190 nan 0.000 0.439 87 R N 4.625 124.774 120.500 -0.586 0.000 2.346 87 R HA 0.606 4.944 4.340 -0.002 0.000 0.311 87 R C -1.544 174.402 176.300 -0.589 0.000 0.983 87 R CA -0.384 55.415 56.100 -0.502 0.000 0.880 87 R CB 0.895 31.034 30.300 -0.268 0.000 1.100 87 R HN 0.489 nan 8.270 nan 0.000 0.453 88 F N 3.738 123.656 119.950 -0.054 0.000 2.458 88 F HA 0.293 4.819 4.527 -0.003 0.000 0.336 88 F C 0.432 176.222 175.800 -0.017 0.000 1.114 88 F CA -0.855 57.101 58.000 -0.072 0.000 0.987 88 F CB 1.294 40.246 39.000 -0.079 0.000 1.130 88 F HN 0.680 nan 8.300 nan 0.000 0.458 89 H N 0.224 119.406 119.070 0.187 0.000 2.499 89 H HA 0.724 5.279 4.556 -0.002 0.000 0.352 89 H C 0.326 175.764 175.328 0.183 0.000 1.237 89 H CA -0.996 55.144 56.048 0.153 0.000 1.343 89 H CB 0.414 30.236 29.762 0.099 0.000 1.578 89 H HN 0.717 nan 8.280 nan 0.000 0.577 90 G N -0.608 108.410 108.800 0.363 0.000 2.606 90 G HA2 0.091 4.049 3.960 -0.002 0.000 0.252 90 G HA3 0.091 4.049 3.960 -0.002 0.000 0.252 90 G C -1.059 174.061 174.900 0.368 0.000 1.206 90 G CA -0.740 44.554 45.100 0.324 0.000 0.861 90 G HN 0.740 nan 8.290 nan 0.000 0.561 91 Y N 0.920 121.318 120.300 0.164 0.000 2.745 91 Y HA -0.070 4.478 4.550 -0.003 0.000 0.335 91 Y C 1.400 177.399 175.900 0.165 0.000 1.212 91 Y CA 1.089 59.273 58.100 0.139 0.000 1.535 91 Y CB 0.008 38.497 38.460 0.049 0.000 1.220 91 Y HN 0.851 nan 8.280 nan 0.000 0.531 92 N N 2.764 121.327 118.700 -0.228 0.000 2.693 92 N HA -0.271 4.467 4.740 -0.002 0.000 0.249 92 N C -0.465 175.054 175.510 0.015 0.000 1.119 92 N CA 1.201 54.179 53.050 -0.121 0.000 0.717 92 N CB -1.117 37.355 38.487 -0.026 0.000 1.071 92 N HN 0.704 nan 8.380 nan 0.000 0.555 93 A N -1.111 121.776 122.820 0.111 0.000 2.630 93 A HA 0.440 4.759 4.320 -0.002 0.000 0.290 93 A C 0.458 178.153 177.584 0.184 0.000 1.267 93 A CA 0.319 52.486 52.037 0.216 0.000 0.950 93 A CB 0.293 19.470 19.000 0.295 0.000 1.144 93 A HN 0.385 nan 8.150 nan 0.000 0.527 94 S N 0.228 115.858 115.700 -0.117 0.000 2.433 94 S HA 0.646 5.114 4.470 -0.002 0.000 0.310 94 S C -1.370 173.145 174.600 -0.142 0.000 1.097 94 S CA -0.262 57.808 58.200 -0.215 0.000 1.103 94 S CB 0.084 62.794 63.200 -0.815 0.000 0.992 94 S HN 0.286 nan 8.310 nan 0.000 0.469 95 Y N 2.749 123.016 120.300 -0.054 0.000 2.328 95 Y HA 0.310 4.859 4.550 -0.003 0.000 0.337 95 Y C 0.446 176.363 175.900 0.027 0.000 0.966 95 Y CA -1.010 57.092 58.100 0.003 0.000 1.136 95 Y CB 1.068 39.554 38.460 0.042 0.000 1.170 95 Y HN 0.678 nan 8.280 nan 0.000 0.470 96 D N 2.616 123.104 120.400 0.147 0.000 2.708 96 D HA -0.187 4.452 4.640 -0.002 0.000 0.236 96 D C 1.373 177.784 176.300 0.186 0.000 1.146 96 D CA 1.824 55.918 54.000 0.156 0.000 0.662 96 D CB -1.084 39.821 40.800 0.176 0.000 1.059 96 D HN 1.090 nan 8.370 nan 0.000 0.428 97 G N -1.160 107.700 108.800 0.099 0.000 2.166 97 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.260 97 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.260 97 G C 1.169 176.148 174.900 0.132 0.000 0.986 97 G CA 1.000 46.158 45.100 0.097 0.000 0.683 97 G HN 1.655 nan 8.290 nan 0.000 0.527 98 G N -0.656 108.202 108.800 0.097 0.000 2.283 98 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.280 98 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.280 98 G C 1.170 176.079 174.900 0.015 0.000 1.029 98 G CA 0.912 46.062 45.100 0.083 0.000 0.840 98 G HN 1.559 nan 8.290 nan 0.000 0.505 99 I N -0.553 119.952 120.570 -0.110 0.000 2.248 99 I HA -0.238 3.931 4.170 -0.002 0.000 0.248 99 I C 2.549 178.405 176.117 -0.435 0.000 1.107 99 I CA 1.959 63.030 61.300 -0.381 0.000 1.373 99 I CB -0.063 37.465 38.000 -0.787 0.000 1.055 99 I HN 0.465 nan 8.210 nan 0.000 0.418 100 H N 0.367 119.404 119.070 -0.056 0.000 2.387 100 H HA -0.137 4.418 4.556 -0.002 0.000 0.299 100 H C 1.686 176.977 175.328 -0.062 0.000 1.090 100 H CA 1.602 57.634 56.048 -0.027 0.000 1.332 100 H CB -0.431 29.365 29.762 0.056 0.000 1.386 100 H HN 0.479 nan 8.280 nan 0.000 0.516 101 D N 0.614 121.049 120.400 0.058 0.000 2.149 101 D HA -0.082 4.557 4.640 -0.002 0.000 0.201 101 D C 2.271 178.623 176.300 0.086 0.000 0.972 101 D CA 0.276 54.293 54.000 0.027 0.000 0.835 101 D CB 0.225 41.072 40.800 0.079 0.000 0.966 101 D HN 0.215 nan 8.370 nan 0.000 0.476 102 I N 1.201 121.821 120.570 0.084 0.000 2.179 102 I HA -0.185 3.983 4.170 -0.002 0.000 0.242 102 I C 2.651 178.805 176.117 0.063 0.000 1.088 102 I CA 0.704 62.083 61.300 0.131 0.000 1.357 102 I CB -1.248 36.788 38.000 0.060 0.000 1.051 102 I HN -0.103 nan 8.210 nan 0.000 0.409 103 V N 1.671 121.511 119.914 -0.123 0.000 2.332 103 V HA -0.266 3.853 4.120 -0.002 0.000 0.248 103 V C 2.297 178.377 176.094 -0.023 0.000 1.055 103 V CA 1.769 63.966 62.300 -0.173 0.000 1.038 103 V CB -0.881 30.661 31.823 -0.467 0.000 0.651 103 V HN 0.415 nan 8.190 nan 0.000 0.450 104 N N -0.946 117.745 118.700 -0.015 0.000 2.166 104 N HA -0.189 4.550 4.740 -0.002 0.000 0.186 104 N C 1.578 177.139 175.510 0.084 0.000 1.019 104 N CA 1.558 54.605 53.050 -0.004 0.000 0.856 104 N CB -0.413 38.009 38.487 -0.108 0.000 0.993 104 N HN 0.639 nan 8.380 nan 0.000 0.426 105 W N 1.520 122.878 121.300 0.097 0.000 2.363 105 W HA -0.048 4.610 4.660 -0.002 0.000 0.296 105 W C 2.470 179.114 176.519 0.208 0.000 1.212 105 W CA 1.102 58.525 57.345 0.130 0.000 1.260 105 W CB -0.180 29.302 29.460 0.036 0.000 1.131 105 W HN 0.052 nan 8.180 nan 0.000 0.530 106 A N -0.148 122.867 122.820 0.326 0.000 1.933 106 A HA -0.162 4.156 4.320 -0.002 0.000 0.218 106 A C 1.871 179.528 177.584 0.121 0.000 1.175 106 A CA 1.187 53.327 52.037 0.171 0.000 0.628 106 A CB -0.938 18.081 19.000 0.032 0.000 0.814 106 A HN 0.308 nan 8.150 nan 0.000 0.444 107 L N -1.281 120.012 121.223 0.116 0.000 2.275 107 L HA -0.149 4.190 4.340 -0.002 0.000 0.215 107 L C 2.156 179.044 176.870 0.031 0.000 1.119 107 L CA 0.870 55.735 54.840 0.041 0.000 0.790 107 L CB -0.504 41.561 42.059 0.010 0.000 0.919 107 L HN 0.508 nan 8.230 nan 0.000 0.443 108 H N -0.470 118.671 119.070 0.117 0.000 2.547 108 H HA 0.040 4.594 4.556 -0.003 0.000 0.266 108 H C 1.504 176.862 175.328 0.049 0.000 0.988 108 H CA 0.871 57.015 56.048 0.159 0.000 1.147 108 H CB 0.586 30.568 29.762 0.366 0.000 1.365 108 H HN 0.480 nan 8.280 nan 0.000 0.589 109 G N 0.114 108.961 108.800 0.079 0.000 2.168 109 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.197 109 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.197 109 G C -0.631 174.128 174.900 -0.236 0.000 0.997 109 G CA -0.441 44.575 45.100 -0.140 0.000 0.658 109 G HN 0.297 nan 8.290 nan 0.000 0.513 110 Y N 0.732 121.109 120.300 0.129 0.000 2.352 110 Y HA 0.676 5.224 4.550 -0.003 0.000 0.339 110 Y C 0.672 176.599 175.900 0.046 0.000 0.992 110 Y CA -0.469 57.691 58.100 0.100 0.000 1.100 110 Y CB 1.913 40.438 38.460 0.108 0.000 1.192 110 Y HN 0.413 nan 8.280 nan 0.000 0.458 111 A N 2.814 125.752 122.820 0.197 0.000 2.438 111 A HA 0.489 4.808 4.320 -0.002 0.000 0.280 111 A C -0.179 177.536 177.584 0.219 0.000 1.160 111 A CA -0.082 52.026 52.037 0.119 0.000 0.821 111 A CB -0.453 18.697 19.000 0.250 0.000 1.101 111 A HN 0.707 nan 8.150 nan 0.000 0.515 112 T N 2.834 117.482 114.554 0.156 0.000 2.807 112 T HA 0.536 4.884 4.350 -0.002 0.000 0.279 112 T C -1.044 173.894 174.700 0.396 0.000 0.993 112 T CA -0.118 62.111 62.100 0.216 0.000 0.970 112 T CB 0.824 69.783 68.868 0.151 0.000 0.950 112 T HN 0.479 nan 8.240 nan 0.000 0.441 113 F N 2.270 122.345 119.950 0.208 0.000 2.477 113 F HA 0.657 5.183 4.527 -0.002 0.000 0.335 113 F C 0.178 176.003 175.800 0.042 0.000 1.130 113 F CA -1.185 56.952 58.000 0.228 0.000 0.948 113 F CB 1.289 40.418 39.000 0.214 0.000 1.154 113 F HN 0.634 nan 8.300 nan 0.000 0.439 114 G N 7.615 116.088 108.800 -0.545 0.000 2.741 114 G HA2 0.292 4.251 3.960 -0.002 0.000 0.336 114 G HA3 0.292 4.251 3.960 -0.002 0.000 0.336 114 G C -0.314 174.052 174.900 -0.890 0.000 1.022 114 G CA -0.698 44.079 45.100 -0.538 0.000 1.193 114 G HN 0.775 nan 8.290 nan 0.000 0.455 115 M N 3.019 122.005 119.600 -1.023 0.000 2.269 115 M HA 0.200 4.678 4.480 -0.002 0.000 0.350 115 M C -0.449 175.774 176.300 -0.129 0.000 1.429 115 M CA 0.163 55.101 55.300 -0.603 0.000 1.063 115 M CB 0.322 32.890 32.600 -0.054 0.000 1.841 115 M HN 0.186 nan 8.290 nan 0.000 0.455 116 L N 6.142 127.331 121.223 -0.057 0.000 2.276 116 L HA 0.325 4.664 4.340 -0.002 0.000 0.286 116 L C -0.420 176.524 176.870 0.123 0.000 1.061 116 L CA -0.947 53.962 54.840 0.115 0.000 0.807 116 L CB 1.136 43.174 42.059 -0.035 0.000 1.177 116 L HN 0.441 nan 8.230 nan 0.000 0.429 117 V N 4.415 124.457 119.914 0.214 0.000 2.521 117 V HA 0.090 4.209 4.120 -0.002 0.000 0.286 117 V C 0.821 176.878 176.094 -0.062 0.000 1.034 117 V CA -0.527 61.770 62.300 -0.006 0.000 1.045 117 V CB 0.412 32.150 31.823 -0.141 0.000 0.974 117 V HN 0.726 nan 8.190 nan 0.000 0.480 118 R N 4.172 124.619 120.500 -0.090 0.000 2.870 118 R HA -0.078 4.260 4.340 -0.002 0.000 0.283 118 R C 1.523 177.785 176.300 -0.064 0.000 0.805 118 R CA 0.979 57.038 56.100 -0.068 0.000 1.110 118 R CB -0.602 29.634 30.300 -0.107 0.000 0.900 118 R HN 1.221 nan 8.270 nan 0.000 0.406 119 G N 2.007 110.799 108.800 -0.014 0.000 2.220 119 G HA2 -0.386 3.573 3.960 -0.002 0.000 0.269 119 G HA3 -0.386 3.573 3.960 -0.002 0.000 0.269 119 G C 0.711 175.580 174.900 -0.052 0.000 0.977 119 G CA 0.934 46.070 45.100 0.060 0.000 0.634 119 G HN 0.655 nan 8.290 nan 0.000 0.539 120 Q N -0.903 118.703 119.800 -0.323 0.000 2.010 120 Q HA 0.362 4.700 4.340 -0.002 0.000 0.215 120 Q C 2.760 178.646 176.000 -0.190 0.000 0.984 120 Q CA 0.602 56.151 55.803 -0.424 0.000 0.853 120 Q CB -0.327 28.070 28.738 -0.567 0.000 0.922 120 Q HN 0.414 nan 8.270 nan 0.000 0.478 121 G N -0.547 108.141 108.800 -0.186 0.000 2.712 121 G HA2 0.341 4.300 3.960 -0.002 0.000 0.212 121 G HA3 0.341 4.300 3.960 -0.002 0.000 0.212 121 G C 0.333 175.141 174.900 -0.154 0.000 1.142 121 G CA 0.658 45.596 45.100 -0.270 0.000 0.789 121 G HN 0.510 nan 8.290 nan 0.000 0.535 122 G N -1.937 106.806 108.800 -0.094 0.000 2.333 122 G HA2 0.501 4.460 3.960 -0.002 0.000 0.288 122 G HA3 0.501 4.460 3.960 -0.002 0.000 0.288 122 G C -0.605 174.260 174.900 -0.058 0.000 1.286 122 G CA 0.200 45.252 45.100 -0.081 0.000 0.865 122 G HN 1.084 nan 8.290 nan 0.000 0.506 123 S N -1.357 114.303 115.700 -0.067 0.000 3.235 123 S HA -0.079 4.389 4.470 -0.002 0.000 0.853 123 S C -0.166 174.414 174.600 -0.033 0.000 1.080 123 S CA 0.746 58.909 58.200 -0.063 0.000 1.163 123 S CB -0.320 62.845 63.200 -0.059 0.000 0.812 123 S HN 1.225 nan 8.310 nan 0.000 0.260 124 E N 0.627 120.809 120.200 -0.030 0.000 2.277 124 E HA 0.451 4.799 4.350 -0.002 0.000 0.274 124 E C -0.952 175.655 176.600 0.011 0.000 1.022 124 E CA -0.578 55.821 56.400 -0.002 0.000 0.853 124 E CB 0.895 30.592 29.700 -0.004 0.000 1.086 124 E HN 0.476 nan 8.360 nan 0.000 0.397 125 D N 2.622 123.045 120.400 0.038 0.000 2.440 125 D HA 0.093 4.732 4.640 -0.002 0.000 0.252 125 D C 0.429 176.760 176.300 0.052 0.000 1.180 125 D CA -0.429 53.602 54.000 0.052 0.000 0.894 125 D CB 1.322 42.184 40.800 0.104 0.000 1.111 125 D HN 0.473 nan 8.370 nan 0.000 0.544 126 T N -0.337 114.235 114.554 0.030 0.000 3.088 126 T HA 0.024 4.373 4.350 -0.002 0.000 0.259 126 T C 0.902 175.614 174.700 0.020 0.000 1.122 126 T CA -0.064 62.047 62.100 0.018 0.000 1.095 126 T CB -0.319 68.546 68.868 -0.003 0.000 0.930 126 T HN 0.296 nan 8.240 nan 0.000 0.508 127 S N 1.746 117.470 115.700 0.040 0.000 2.533 127 S HA 0.402 4.870 4.470 -0.002 0.000 0.282 127 S C 0.280 174.922 174.600 0.070 0.000 1.304 127 S CA -0.940 57.295 58.200 0.058 0.000 1.063 127 S CB 0.537 63.797 63.200 0.100 0.000 0.881 127 S HN 0.227 nan 8.310 nan 0.000 0.493 128 V N 3.256 123.206 119.914 0.061 0.000 3.051 128 V HA 0.188 4.306 4.120 -0.002 0.000 0.306 128 V C 0.886 177.028 176.094 0.081 0.000 1.083 128 V CA -0.393 61.944 62.300 0.063 0.000 1.104 128 V CB 1.050 32.903 31.823 0.050 0.000 1.027 128 V HN 1.014 nan 8.190 nan 0.000 0.483 129 T N 5.218 119.823 114.554 0.085 0.000 2.811 129 T HA 0.248 4.597 4.350 -0.002 0.000 0.309 129 T C -1.488 173.271 174.700 0.098 0.000 1.005 129 T CA -0.661 61.505 62.100 0.111 0.000 0.955 129 T CB 1.103 70.047 68.868 0.126 0.000 0.970 129 T HN 0.621 nan 8.240 nan 0.000 0.496 130 P HA 0.057 nan 4.420 nan 0.000 0.216 130 P C 0.890 178.242 177.300 0.088 0.000 1.153 130 P CA 0.867 64.019 63.100 0.087 0.000 0.858 130 P CB 0.227 31.982 31.700 0.092 0.000 0.789 131 G N -2.770 106.099 108.800 0.115 0.000 2.570 131 G HA2 0.490 4.449 3.960 -0.002 0.000 0.310 131 G HA3 0.490 4.449 3.960 -0.002 0.000 0.310 131 G C -0.763 174.207 174.900 0.116 0.000 1.266 131 G CA -0.213 44.947 45.100 0.100 0.000 0.825 131 G HN 0.191 nan 8.290 nan 0.000 0.483 132 G N -0.903 107.947 108.800 0.085 0.000 2.491 132 G HA2 0.574 4.533 3.960 -0.002 0.000 0.242 132 G HA3 0.574 4.533 3.960 -0.002 0.000 0.242 132 G C -0.168 174.860 174.900 0.214 0.000 1.266 132 G CA 0.877 46.003 45.100 0.042 0.000 0.844 132 G HN 1.513 nan 8.290 nan 0.000 0.571 133 H N -1.543 117.620 119.070 0.155 0.000 2.981 133 H HA 0.718 5.272 4.556 -0.002 0.000 0.327 133 H C -0.146 175.270 175.328 0.147 0.000 1.342 133 H CA -0.508 55.688 56.048 0.247 0.000 1.123 133 H CB 0.690 30.486 29.762 0.056 0.000 1.851 133 H HN 0.749 nan 8.280 nan 0.000 0.531 134 A N 1.005 124.073 122.820 0.413 0.000 2.366 134 A HA 0.413 4.732 4.320 -0.002 0.000 0.249 134 A C -0.150 177.551 177.584 0.195 0.000 1.084 134 A CA -0.486 51.679 52.037 0.213 0.000 0.794 134 A CB -0.020 19.084 19.000 0.173 0.000 1.034 134 A HN 0.800 nan 8.150 nan 0.000 0.491 135 L N 1.785 123.037 121.223 0.049 0.000 2.628 135 L HA 0.414 4.753 4.340 -0.002 0.000 0.274 135 L C 0.727 177.579 176.870 -0.029 0.000 1.209 135 L CA 2.249 57.077 54.840 -0.020 0.000 0.930 135 L CB -0.857 41.176 42.059 -0.043 0.000 1.183 135 L HN 1.732 nan 8.230 nan 0.000 0.492 136 G N 4.227 112.931 108.800 -0.160 0.000 2.353 136 G HA2 -0.148 3.810 3.960 -0.002 0.000 0.615 136 G HA3 -0.148 3.810 3.960 -0.002 0.000 0.615 136 G C -0.156 174.504 174.900 -0.401 0.000 1.280 136 G CA -0.165 44.770 45.100 -0.276 0.000 1.000 136 G HN 0.597 nan 8.290 nan 0.000 0.516 137 W N -0.208 121.013 121.300 -0.131 0.000 2.996 137 W HA 0.154 4.813 4.660 -0.002 0.000 0.270 137 W C 2.403 178.664 176.519 -0.431 0.000 1.280 137 W CA 0.466 57.479 57.345 -0.554 0.000 1.549 137 W CB -0.274 28.569 29.460 -1.028 0.000 1.079 137 W HN 0.361 nan 8.180 nan 0.000 0.629 138 M N 0.414 120.093 119.600 0.132 0.000 2.195 138 M HA -0.121 4.358 4.480 -0.002 0.000 0.260 138 M C 1.614 177.939 176.300 0.041 0.000 1.066 138 M CA 1.942 57.335 55.300 0.155 0.000 1.089 138 M CB -1.931 30.765 32.600 0.159 0.000 1.377 138 M HN -0.042 nan 8.290 nan 0.000 0.411 139 T N -3.709 110.750 114.554 -0.159 0.000 3.182 139 T HA 0.192 4.540 4.350 -0.002 0.000 0.277 139 T C 0.447 174.918 174.700 -0.382 0.000 1.013 139 T CA -0.450 61.470 62.100 -0.300 0.000 0.900 139 T CB 0.337 68.909 68.868 -0.494 0.000 1.098 139 T HN 0.181 nan 8.240 nan 0.000 0.543 140 K N 1.698 121.792 120.400 -0.510 0.000 2.383 140 K HA 0.390 4.709 4.320 -0.002 0.000 0.286 140 K C 1.205 177.734 176.600 -0.119 0.000 1.051 140 K CA 0.775 56.739 56.287 -0.539 0.000 0.974 140 K CB -0.320 31.864 32.500 -0.526 0.000 0.968 140 K HN 0.450 nan 8.250 nan 0.000 0.475 141 G N 4.558 113.354 108.800 -0.006 0.000 2.225 141 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.267 141 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.267 141 G C 0.491 175.473 174.900 0.138 0.000 1.024 141 G CA 0.396 45.547 45.100 0.085 0.000 0.784 141 G HN 0.806 nan 8.290 nan 0.000 0.507 142 I N -0.430 120.170 120.570 0.050 0.000 3.001 142 I HA 0.073 4.242 4.170 -0.002 0.000 0.268 142 I C 2.147 178.205 176.117 -0.098 0.000 1.267 142 I CA 0.615 61.864 61.300 -0.086 0.000 1.472 142 I CB 0.037 37.816 38.000 -0.367 0.000 1.089 142 I HN 0.357 nan 8.210 nan 0.000 0.468 143 L N -0.423 120.803 121.223 0.005 0.000 2.627 143 L HA 0.089 4.427 4.340 -0.002 0.000 0.233 143 L C 0.544 177.434 176.870 0.033 0.000 1.144 143 L CA 0.154 55.020 54.840 0.044 0.000 0.892 143 L CB -0.393 41.724 42.059 0.098 0.000 1.039 143 L HN 0.147 nan 8.230 nan 0.000 0.442 144 S N -0.533 115.183 115.700 0.026 0.000 2.563 144 S HA 0.172 4.640 4.470 -0.002 0.000 0.279 144 S C 0.669 175.282 174.600 0.022 0.000 1.155 144 S CA -0.876 57.333 58.200 0.015 0.000 0.928 144 S CB 1.261 64.481 63.200 0.033 0.000 1.107 144 S HN 0.333 nan 8.310 nan 0.000 0.462 145 K N 2.340 122.681 120.400 -0.099 0.000 2.211 145 K HA -0.095 4.223 4.320 -0.002 0.000 0.204 145 K C 0.373 177.002 176.600 0.047 0.000 1.047 145 K CA 1.582 57.752 56.287 -0.196 0.000 0.935 145 K CB -0.235 31.556 32.500 -1.180 0.000 0.728 145 K HN 0.481 nan 8.250 nan 0.000 0.452 146 D N 1.319 121.763 120.400 0.073 0.000 2.234 146 D HA -0.077 4.562 4.640 -0.002 0.000 0.205 146 D C 1.766 178.185 176.300 0.198 0.000 0.962 146 D CA 1.805 55.920 54.000 0.191 0.000 0.855 146 D CB 0.204 41.086 40.800 0.136 0.000 0.951 146 D HN 0.567 nan 8.370 nan 0.000 0.500 147 T N -2.757 111.895 114.554 0.164 0.000 3.022 147 T HA -0.025 4.324 4.350 -0.002 0.000 0.250 147 T C 0.846 175.637 174.700 0.152 0.000 1.060 147 T CA -0.507 61.685 62.100 0.153 0.000 1.013 147 T CB -0.349 68.590 68.868 0.117 0.000 0.982 147 T HN -0.099 nan 8.240 nan 0.000 0.508 148 Y N 2.431 122.727 120.300 -0.007 0.000 2.712 148 Y HA 0.111 4.660 4.550 -0.003 0.000 0.333 148 Y C 1.395 177.192 175.900 -0.171 0.000 1.225 148 Y CA -1.739 56.278 58.100 -0.138 0.000 1.499 148 Y CB 0.100 38.370 38.460 -0.316 0.000 1.288 148 Y HN 0.227 nan 8.280 nan 0.000 0.575 149 Y N 5.045 124.835 120.300 -0.849 0.000 2.102 149 Y HA -0.381 4.168 4.550 -0.002 0.000 0.280 149 Y C 1.420 176.839 175.900 -0.803 0.000 1.178 149 Y CA 2.349 59.992 58.100 -0.761 0.000 1.146 149 Y CB -0.677 37.300 38.460 -0.804 0.000 0.968 149 Y HN 0.746 nan 8.280 nan 0.000 0.504 150 Y N 0.215 119.865 120.300 -1.082 0.000 2.616 150 Y HA -0.066 4.483 4.550 -0.003 0.000 0.296 150 Y C 2.597 178.144 175.900 -0.589 0.000 1.154 150 Y CA 1.090 58.690 58.100 -0.833 0.000 1.325 150 Y CB -0.476 37.514 38.460 -0.783 0.000 1.007 150 Y HN 0.135 nan 8.280 nan 0.000 0.542 151 R N -0.075 120.252 120.500 -0.287 0.000 2.062 151 R HA -0.124 4.215 4.340 -0.002 0.000 0.231 151 R C 2.531 178.782 176.300 -0.082 0.000 1.136 151 R CA 1.451 57.613 56.100 0.104 0.000 0.948 151 R CB -0.763 29.590 30.300 0.088 0.000 0.845 151 R HN 0.427 nan 8.270 nan 0.000 0.430 152 G N 0.015 108.714 108.800 -0.169 0.000 2.418 152 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.217 152 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.217 152 G C 1.434 176.323 174.900 -0.019 0.000 1.158 152 G CA 0.888 45.966 45.100 -0.037 0.000 0.771 152 G HN 0.227 nan 8.290 nan 0.000 0.545 153 V N 0.074 119.898 119.914 -0.150 0.000 2.287 153 V HA -0.213 3.905 4.120 -0.002 0.000 0.248 153 V C 2.480 178.717 176.094 0.238 0.000 1.053 153 V CA 1.536 63.821 62.300 -0.026 0.000 1.027 153 V CB -0.729 31.021 31.823 -0.120 0.000 0.646 153 V HN 0.368 nan 8.190 nan 0.000 0.447 154 Y N 0.059 120.416 120.300 0.094 0.000 2.165 154 Y HA -0.158 4.391 4.550 -0.002 0.000 0.286 154 Y C 2.321 178.257 175.900 0.059 0.000 1.155 154 Y CA 0.931 59.084 58.100 0.088 0.000 1.164 154 Y CB -0.916 37.682 38.460 0.232 0.000 0.978 154 Y HN 0.170 nan 8.280 nan 0.000 0.513 155 L N -0.551 120.830 121.223 0.262 0.000 2.093 155 L HA -0.212 4.126 4.340 -0.002 0.000 0.208 155 L C 2.002 178.971 176.870 0.165 0.000 1.085 155 L CA 1.278 56.213 54.840 0.158 0.000 0.755 155 L CB -0.518 41.574 42.059 0.055 0.000 0.904 155 L HN 0.121 nan 8.230 nan 0.000 0.435 156 D N 0.413 120.931 120.400 0.197 0.000 2.117 156 D HA -0.165 4.474 4.640 -0.002 0.000 0.197 156 D C 2.246 178.725 176.300 0.298 0.000 0.987 156 D CA 1.523 55.687 54.000 0.273 0.000 0.829 156 D CB -0.005 40.935 40.800 0.234 0.000 0.961 156 D HN 0.323 nan 8.370 nan 0.000 0.460 157 A N 0.728 123.684 122.820 0.227 0.000 1.902 157 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 157 A C 2.566 180.259 177.584 0.181 0.000 1.181 157 A CA 1.225 53.416 52.037 0.257 0.000 0.623 157 A CB -0.738 18.200 19.000 -0.102 0.000 0.818 157 A HN 0.145 nan 8.150 nan 0.000 0.443 158 V N 0.117 120.078 119.914 0.080 0.000 2.295 158 V HA -0.221 3.898 4.120 -0.002 0.000 0.246 158 V C 2.679 178.762 176.094 -0.018 0.000 1.049 158 V CA 2.295 64.607 62.300 0.021 0.000 1.024 158 V CB -0.802 31.022 31.823 0.003 0.000 0.648 158 V HN 0.628 nan 8.190 nan 0.000 0.447 159 R N 1.241 121.734 120.500 -0.011 0.000 2.120 159 R HA -0.086 4.253 4.340 -0.002 0.000 0.234 159 R C 2.083 178.153 176.300 -0.383 0.000 1.123 159 R CA 1.830 57.841 56.100 -0.149 0.000 0.975 159 R CB -1.035 29.237 30.300 -0.046 0.000 0.866 159 R HN 0.454 nan 8.270 nan 0.000 0.446 160 A N 0.365 123.060 122.820 -0.208 0.000 1.902 160 A HA -0.096 4.222 4.320 -0.002 0.000 0.217 160 A C 2.265 179.709 177.584 -0.233 0.000 1.181 160 A CA 1.522 53.427 52.037 -0.220 0.000 0.623 160 A CB -0.562 18.621 19.000 0.306 0.000 0.818 160 A HN 0.361 nan 8.150 nan 0.000 0.443 161 L N -0.721 120.435 121.223 -0.112 0.000 2.093 161 L HA -0.186 4.152 4.340 -0.002 0.000 0.208 161 L C 2.547 179.283 176.870 -0.223 0.000 1.085 161 L CA 1.550 56.316 54.840 -0.123 0.000 0.755 161 L CB -0.550 41.481 42.059 -0.047 0.000 0.904 161 L HN 0.468 nan 8.230 nan 0.000 0.435 162 E N -0.510 119.544 120.200 -0.244 0.000 2.150 162 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 162 E C 2.242 178.610 176.600 -0.387 0.000 0.985 162 E CA 1.103 57.346 56.400 -0.263 0.000 0.814 162 E CB -0.019 29.553 29.700 -0.213 0.000 0.752 162 E HN 0.293 nan 8.360 nan 0.000 0.466 163 V N 1.486 121.076 119.914 -0.540 0.000 2.346 163 V HA -0.202 3.917 4.120 -0.002 0.000 0.244 163 V C 2.205 177.628 176.094 -1.118 0.000 1.037 163 V CA 1.026 62.881 62.300 -0.743 0.000 1.029 163 V CB -0.266 31.056 31.823 -0.834 0.000 0.663 163 V HN 0.258 nan 8.190 nan 0.000 0.454 164 I N 0.309 120.334 120.570 -0.907 0.000 2.226 164 I HA -0.282 3.886 4.170 -0.002 0.000 0.245 164 I C 2.560 178.329 176.117 -0.580 0.000 1.100 164 I CA 1.768 62.560 61.300 -0.846 0.000 1.374 164 I CB -1.278 36.531 38.000 -0.320 0.000 1.057 164 I HN 0.477 nan 8.210 nan 0.000 0.413 165 Q N 0.855 120.419 119.800 -0.394 0.000 2.226 165 Q HA -0.200 4.139 4.340 -0.002 0.000 0.204 165 Q C 2.168 178.024 176.000 -0.240 0.000 0.975 165 Q CA 2.137 57.791 55.803 -0.248 0.000 0.866 165 Q CB 0.052 28.669 28.738 -0.201 0.000 0.915 165 Q HN 0.581 nan 8.270 nan 0.000 0.440 166 S N -0.706 114.786 115.700 -0.347 0.000 2.522 166 S HA 0.038 4.506 4.470 -0.002 0.000 0.227 166 S C 0.220 174.787 174.600 -0.054 0.000 0.986 166 S CA -0.447 57.624 58.200 -0.215 0.000 0.929 166 S CB -0.116 62.945 63.200 -0.231 0.000 0.769 166 S HN 0.181 nan 8.310 nan 0.000 0.529 167 F N 3.066 122.950 119.950 -0.108 0.000 2.495 167 F HA 0.375 4.900 4.527 -0.003 0.000 0.365 167 F C -1.381 174.395 175.800 -0.039 0.000 1.090 167 F CA -2.714 55.237 58.000 -0.080 0.000 1.235 167 F CB 0.034 38.990 39.000 -0.074 0.000 1.119 167 F HN 0.030 nan 8.300 nan 0.000 0.562 168 P HA -0.192 nan 4.420 nan 0.000 0.216 168 P C 1.309 178.651 177.300 0.070 0.000 1.150 168 P CA 1.498 64.644 63.100 0.075 0.000 0.837 168 P CB 0.038 31.762 31.700 0.041 0.000 0.786 169 E N -0.149 120.116 120.200 0.108 0.000 2.478 169 E HA -0.021 4.327 4.350 -0.002 0.000 0.198 169 E C 0.106 176.793 176.600 0.144 0.000 1.046 169 E CA 0.501 56.965 56.400 0.106 0.000 0.870 169 E CB -0.509 29.303 29.700 0.187 0.000 0.818 169 E HN 0.075 nan 8.360 nan 0.000 0.527 170 V N 2.331 122.348 119.914 0.173 0.000 2.472 170 V HA 0.107 4.225 4.120 -0.002 0.000 0.290 170 V C -0.274 175.852 176.094 0.053 0.000 1.037 170 V CA -0.823 61.573 62.300 0.161 0.000 0.908 170 V CB 1.621 33.562 31.823 0.198 0.000 0.985 170 V HN 0.044 nan 8.190 nan 0.000 0.454 171 D N 3.900 124.326 120.400 0.044 0.000 2.411 171 D HA 0.084 4.723 4.640 -0.002 0.000 0.225 171 D C 1.416 177.676 176.300 -0.067 0.000 1.156 171 D CA -0.348 53.645 54.000 -0.012 0.000 0.874 171 D CB 1.064 41.884 40.800 0.033 0.000 1.034 171 D HN 0.731 nan 8.370 nan 0.000 0.502 172 E N 3.506 123.584 120.200 -0.202 0.000 2.333 172 E HA -0.245 4.103 4.350 -0.002 0.000 0.200 172 E C 0.267 176.717 176.600 -0.250 0.000 1.010 172 E CA 1.112 57.356 56.400 -0.260 0.000 0.841 172 E CB -0.284 29.211 29.700 -0.341 0.000 0.757 172 E HN 0.601 nan 8.360 nan 0.000 0.508 173 H N 0.665 119.742 119.070 0.011 0.000 2.539 173 H HA 0.287 4.842 4.556 -0.002 0.000 0.269 173 H C 0.381 175.724 175.328 0.024 0.000 0.980 173 H CA 0.186 56.241 56.048 0.011 0.000 1.152 173 H CB 0.369 30.135 29.762 0.008 0.000 1.407 173 H HN 0.118 nan 8.280 nan 0.000 0.564 174 R N 0.851 121.417 120.500 0.109 0.000 2.782 174 R HA 0.371 4.709 4.340 -0.002 0.000 0.293 174 R C -0.701 175.659 176.300 0.100 0.000 1.333 174 R CA -0.103 56.062 56.100 0.108 0.000 1.479 174 R CB 0.807 31.178 30.300 0.118 0.000 1.306 174 R HN 0.032 nan 8.270 nan 0.000 0.654 175 I N 0.273 120.881 120.570 0.063 0.000 2.404 175 I HA 0.490 4.659 4.170 -0.002 0.000 0.293 175 I C 0.533 176.660 176.117 0.016 0.000 0.992 175 I CA -0.843 60.483 61.300 0.042 0.000 1.149 175 I CB 2.137 40.144 38.000 0.012 0.000 1.315 175 I HN 0.245 nan 8.210 nan 0.000 0.446 176 G N 4.599 113.388 108.800 -0.019 0.000 2.481 176 G HA2 0.693 4.652 3.960 -0.002 0.000 0.315 176 G HA3 0.693 4.652 3.960 -0.002 0.000 0.315 176 G C -0.996 173.856 174.900 -0.080 0.000 1.231 176 G CA -0.554 44.515 45.100 -0.052 0.000 0.968 176 G HN 0.476 nan 8.290 nan 0.000 0.482 177 V N -0.477 119.417 119.914 -0.033 0.000 2.448 177 V HA 0.851 4.969 4.120 -0.002 0.000 0.295 177 V C -0.042 176.051 176.094 -0.001 0.000 1.025 177 V CA -0.942 61.366 62.300 0.014 0.000 0.859 177 V CB 0.659 32.588 31.823 0.177 0.000 0.988 177 V HN 0.941 nan 8.190 nan 0.000 0.431 178 I N 1.162 121.698 120.570 -0.056 0.000 3.074 178 I HA 1.132 5.301 4.170 -0.002 0.000 0.310 178 I C 0.039 176.191 176.117 0.058 0.000 1.153 178 I CA -0.799 60.471 61.300 -0.048 0.000 0.993 178 I CB 2.433 40.303 38.000 -0.217 0.000 1.237 178 I HN 1.140 nan 8.210 nan 0.000 0.443 179 G N 0.781 109.623 108.800 0.070 0.000 2.340 179 G HA2 0.509 4.467 3.960 -0.002 0.000 0.300 179 G HA3 0.509 4.467 3.960 -0.002 0.000 0.300 179 G C -1.483 173.443 174.900 0.043 0.000 1.488 179 G CA -0.241 44.928 45.100 0.115 0.000 0.878 179 G HN 1.080 nan 8.290 nan 0.000 0.618 180 G N -0.781 108.049 108.800 0.050 0.000 2.452 180 G HA2 0.734 4.693 3.960 -0.002 0.000 0.324 180 G HA3 0.734 4.693 3.960 -0.002 0.000 0.324 180 G C 0.556 175.515 174.900 0.097 0.000 1.214 180 G CA 1.022 46.072 45.100 -0.083 0.000 0.947 180 G HN 2.149 nan 8.290 nan 0.000 0.478 181 S N 0.342 116.132 115.700 0.150 0.000 4.150 181 S HA -0.395 4.073 4.470 -0.002 0.000 0.575 181 S C 2.022 176.791 174.600 0.282 0.000 1.878 181 S CA 2.133 60.560 58.200 0.378 0.000 4.245 181 S CB -1.585 61.898 63.200 0.470 0.000 0.231 181 S HN 1.080 nan 8.310 nan 0.000 0.469 182 Q N 1.096 121.056 119.800 0.268 0.000 2.135 182 Q HA -0.061 4.278 4.340 -0.002 0.000 0.204 182 Q C 2.142 178.247 176.000 0.174 0.000 0.981 182 Q CA 2.172 58.157 55.803 0.304 0.000 0.856 182 Q CB -1.075 27.878 28.738 0.357 0.000 0.902 182 Q HN 0.784 nan 8.270 nan 0.000 0.425 183 G N -0.302 108.594 108.800 0.161 0.000 2.408 183 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.217 183 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.217 183 G C 1.292 176.253 174.900 0.101 0.000 1.150 183 G CA 0.583 45.779 45.100 0.160 0.000 0.776 183 G HN 0.521 nan 8.290 nan 0.000 0.542 184 G N 1.016 109.856 108.800 0.067 0.000 2.408 184 G HA2 0.086 4.045 3.960 -0.002 0.000 0.217 184 G HA3 0.086 4.045 3.960 -0.002 0.000 0.217 184 G C 2.011 176.895 174.900 -0.026 0.000 1.150 184 G CA 1.428 46.535 45.100 0.012 0.000 0.776 184 G HN 0.593 nan 8.290 nan 0.000 0.542 185 A N 0.658 123.471 122.820 -0.010 0.000 1.898 185 A HA 0.128 4.446 4.320 -0.002 0.000 0.216 185 A C 2.404 179.830 177.584 -0.264 0.000 1.181 185 A CA 1.105 53.096 52.037 -0.078 0.000 0.620 185 A CB -0.377 18.621 19.000 -0.003 0.000 0.819 185 A HN 0.337 nan 8.150 nan 0.000 0.442 186 L N -0.886 120.135 121.223 -0.337 0.000 2.093 186 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 186 L C 3.083 179.490 176.870 -0.771 0.000 1.085 186 L CA 1.007 55.416 54.840 -0.718 0.000 0.755 186 L CB -0.683 40.767 42.059 -1.016 0.000 0.904 186 L HN 0.468 nan 8.230 nan 0.000 0.435 187 A N 0.572 123.155 122.820 -0.395 0.000 1.877 187 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 187 A C 2.197 179.706 177.584 -0.125 0.000 1.186 187 A CA 1.440 53.429 52.037 -0.080 0.000 0.620 187 A CB -0.564 18.494 19.000 0.097 0.000 0.822 187 A HN 0.316 nan 8.150 nan 0.000 0.443 188 I N -0.325 120.157 120.570 -0.147 0.000 2.252 188 I HA -0.257 3.911 4.170 -0.002 0.000 0.245 188 I C 2.973 178.975 176.117 -0.191 0.000 1.102 188 I CA 1.011 62.236 61.300 -0.125 0.000 1.385 188 I CB -0.316 37.627 38.000 -0.095 0.000 1.064 188 I HN 0.362 nan 8.210 nan 0.000 0.414 189 A N 0.738 123.351 122.820 -0.346 0.000 1.902 189 A HA -0.163 4.155 4.320 -0.002 0.000 0.217 189 A C 2.542 179.898 177.584 -0.381 0.000 1.181 189 A CA 1.840 53.588 52.037 -0.482 0.000 0.623 189 A CB -0.832 17.527 19.000 -1.069 0.000 0.818 189 A HN 0.428 nan 8.150 nan 0.000 0.443 190 A N -0.100 122.508 122.820 -0.353 0.000 1.877 190 A HA 0.144 4.463 4.320 -0.002 0.000 0.216 190 A C 2.488 180.009 177.584 -0.106 0.000 1.186 190 A CA 2.124 54.041 52.037 -0.200 0.000 0.620 190 A CB -1.025 17.904 19.000 -0.118 0.000 0.822 190 A HN 1.109 nan 8.150 nan 0.000 0.443 191 A N -0.504 122.269 122.820 -0.079 0.000 2.015 191 A HA 0.231 4.550 4.320 -0.002 0.000 0.219 191 A C 2.357 179.929 177.584 -0.020 0.000 1.163 191 A CA 1.835 53.852 52.037 -0.034 0.000 0.646 191 A CB -0.697 18.294 19.000 -0.016 0.000 0.806 191 A HN 0.993 nan 8.150 nan 0.000 0.448 192 A N -0.657 122.148 122.820 -0.026 0.000 1.970 192 A HA 0.219 4.538 4.320 -0.002 0.000 0.216 192 A C 1.916 179.546 177.584 0.076 0.000 1.170 192 A CA 1.050 53.137 52.037 0.084 0.000 0.645 192 A CB -0.295 18.760 19.000 0.092 0.000 0.816 192 A HN 0.438 nan 8.150 nan 0.000 0.447 193 L N -1.065 120.125 121.223 -0.056 0.000 2.529 193 L HA 0.172 4.511 4.340 -0.002 0.000 0.223 193 L C 0.870 177.677 176.870 -0.105 0.000 1.113 193 L CA 0.361 55.136 54.840 -0.109 0.000 0.861 193 L CB 0.275 42.226 42.059 -0.179 0.000 1.012 193 L HN 0.341 nan 8.230 nan 0.000 0.461 194 S N -0.413 115.239 115.700 -0.081 0.000 2.546 194 S HA 0.231 4.700 4.470 -0.002 0.000 0.274 194 S C -0.302 174.266 174.600 -0.054 0.000 1.121 194 S CA -0.714 57.444 58.200 -0.070 0.000 0.887 194 S CB 1.566 64.732 63.200 -0.057 0.000 1.094 194 S HN 0.294 nan 8.310 nan 0.000 0.474 195 D N 3.727 124.096 120.400 -0.053 0.000 2.363 195 D HA 0.112 4.750 4.640 -0.002 0.000 0.214 195 D C 1.383 177.670 176.300 -0.021 0.000 1.093 195 D CA -0.100 53.879 54.000 -0.035 0.000 0.837 195 D CB -0.169 40.607 40.800 -0.040 0.000 0.948 195 D HN 0.564 nan 8.370 nan 0.000 0.507 196 I N 0.242 120.795 120.570 -0.029 0.000 2.202 196 I HA -0.067 4.101 4.170 -0.002 0.000 0.242 196 I C -1.188 174.923 176.117 -0.010 0.000 1.091 196 I CA 0.421 61.704 61.300 -0.028 0.000 1.368 196 I CB -1.314 36.656 38.000 -0.051 0.000 1.058 196 I HN -0.050 nan 8.210 nan 0.000 0.410 197 P HA -0.013 nan 4.420 nan 0.000 0.268 197 P C 0.254 177.560 177.300 0.009 0.000 1.205 197 P CA 0.441 63.544 63.100 0.005 0.000 0.771 197 P CB 0.720 32.428 31.700 0.013 0.000 0.858 198 K N 2.108 122.516 120.400 0.012 0.000 2.202 198 K HA 0.088 4.407 4.320 -0.002 0.000 0.201 198 K C 0.365 176.948 176.600 -0.028 0.000 1.051 198 K CA 0.754 57.046 56.287 0.007 0.000 0.977 198 K CB 0.305 32.821 32.500 0.027 0.000 0.792 198 K HN 0.401 nan 8.250 nan 0.000 0.469 199 V N -1.779 118.121 119.914 -0.023 0.000 3.130 199 V HA 0.635 4.754 4.120 -0.002 0.000 0.310 199 V C -0.932 175.204 176.094 0.070 0.000 1.158 199 V CA -1.064 61.232 62.300 -0.007 0.000 1.029 199 V CB 2.050 33.811 31.823 -0.104 0.000 1.057 199 V HN -0.236 nan 8.190 nan 0.000 0.436 200 V N 1.223 121.216 119.914 0.132 0.000 2.709 200 V HA 0.718 4.836 4.120 -0.002 0.000 0.308 200 V C -0.739 175.376 176.094 0.035 0.000 1.062 200 V CA -0.481 61.862 62.300 0.073 0.000 0.901 200 V CB 1.956 33.797 31.823 0.031 0.000 1.003 200 V HN 0.849 nan 8.190 nan 0.000 0.425 201 V N 3.083 122.997 119.914 0.000 0.000 2.482 201 V HA 0.861 4.979 4.120 -0.002 0.000 0.295 201 V C -0.007 176.085 176.094 -0.003 0.000 1.026 201 V CA -0.477 61.794 62.300 -0.049 0.000 0.856 201 V CB 1.651 33.442 31.823 -0.053 0.000 1.001 201 V HN 1.037 nan 8.190 nan 0.000 0.424 202 A N 3.207 126.020 122.820 -0.011 0.000 2.357 202 A HA 0.769 5.087 4.320 -0.002 0.000 0.295 202 A C -0.918 176.567 177.584 -0.163 0.000 1.121 202 A CA -0.655 51.350 52.037 -0.052 0.000 0.742 202 A CB 0.753 19.725 19.000 -0.047 0.000 1.181 202 A HN 0.808 nan 8.150 nan 0.000 0.454 203 D N 2.367 122.586 120.400 -0.300 0.000 2.317 203 D HA 0.392 5.030 4.640 -0.002 0.000 0.252 203 D C -0.236 175.485 176.300 -0.965 0.000 1.174 203 D CA 0.324 53.852 54.000 -0.787 0.000 0.866 203 D CB 0.015 40.192 40.800 -1.039 0.000 1.127 203 D HN 0.584 nan 8.370 nan 0.000 0.467 204 Y N -0.045 120.188 120.300 -0.113 0.000 3.010 204 Y HA -0.202 4.347 4.550 -0.002 0.000 0.208 204 Y C -2.220 173.736 175.900 0.094 0.000 1.265 204 Y CA -1.355 56.745 58.100 -0.001 0.000 0.797 204 Y CB -2.185 36.304 38.460 0.048 0.000 1.228 204 Y HN 0.292 nan 8.280 nan 0.000 0.393 205 P HA -0.041 nan 4.420 nan 0.000 0.265 205 P C 0.053 177.519 177.300 0.276 0.000 1.193 205 P CA 0.359 63.556 63.100 0.161 0.000 0.765 205 P CB 1.007 32.745 31.700 0.063 0.000 0.823 206 Y N 4.506 124.867 120.300 0.102 0.000 2.453 206 Y HA 0.268 4.816 4.550 -0.003 0.000 0.344 206 Y C 1.219 177.117 175.900 -0.003 0.000 1.323 206 Y CA -0.981 57.143 58.100 0.040 0.000 1.526 206 Y CB 0.072 38.519 38.460 -0.022 0.000 1.603 206 Y HN 0.282 nan 8.280 nan 0.000 0.563 207 L N 1.823 122.621 121.223 -0.708 0.000 3.660 207 L HA -0.244 4.094 4.340 -0.002 0.000 0.440 207 L C -0.395 176.131 176.870 -0.574 0.000 1.262 207 L CA 0.981 55.415 54.840 -0.677 0.000 0.837 207 L CB -1.992 39.912 42.059 -0.258 0.000 1.689 207 L HN 0.452 nan 8.230 nan 0.000 0.890 208 S N 0.517 115.924 115.700 -0.487 0.000 2.557 208 S HA 0.604 5.073 4.470 -0.002 0.000 0.291 208 S C 0.425 174.835 174.600 -0.317 0.000 1.116 208 S CA -0.170 57.852 58.200 -0.297 0.000 0.992 208 S CB 1.573 64.741 63.200 -0.053 0.000 1.028 208 S HN 0.503 nan 8.310 nan 0.000 0.484 209 N N 3.073 121.647 118.700 -0.211 0.000 2.714 209 N HA -0.170 4.569 4.740 -0.002 0.000 0.253 209 N C 0.116 175.552 175.510 -0.122 0.000 1.024 209 N CA 0.722 53.716 53.050 -0.093 0.000 0.726 209 N CB -1.816 36.684 38.487 0.020 0.000 0.908 209 N HN 0.608 nan 8.380 nan 0.000 0.542 210 F N 0.549 120.499 119.950 0.001 0.000 2.115 210 F HA -0.225 4.301 4.527 -0.003 0.000 0.300 210 F C 2.154 178.009 175.800 0.091 0.000 1.092 210 F CA 2.108 60.128 58.000 0.033 0.000 1.245 210 F CB -0.243 38.876 39.000 0.199 0.000 0.995 210 F HN 0.412 nan 8.300 nan 0.000 0.481 211 E N -0.657 119.668 120.200 0.209 0.000 2.153 211 E HA -0.227 4.121 4.350 -0.002 0.000 0.194 211 E C 2.270 178.857 176.600 -0.021 0.000 0.988 211 E CA 1.036 57.400 56.400 -0.060 0.000 0.811 211 E CB -0.200 29.327 29.700 -0.288 0.000 0.746 211 E HN 0.382 nan 8.360 nan 0.000 0.466 212 R N 0.488 120.987 120.500 -0.003 0.000 2.112 212 R HA 0.057 4.396 4.340 -0.002 0.000 0.216 212 R C 2.265 178.536 176.300 -0.048 0.000 1.080 212 R CA 0.879 56.973 56.100 -0.011 0.000 0.996 212 R CB -0.055 30.264 30.300 0.031 0.000 0.902 212 R HN 0.107 nan 8.270 nan 0.000 0.449 213 A N 1.139 123.870 122.820 -0.148 0.000 1.892 213 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 213 A C 2.161 179.653 177.584 -0.153 0.000 1.188 213 A CA 2.041 53.858 52.037 -0.366 0.000 0.631 213 A CB -0.982 17.347 19.000 -1.117 0.000 0.822 213 A HN 0.340 nan 8.150 nan 0.000 0.447 214 V N -2.698 117.229 119.914 0.023 0.000 2.913 214 V HA -0.118 4.000 4.120 -0.002 0.000 0.260 214 V C 1.113 177.291 176.094 0.141 0.000 1.098 214 V CA 2.417 64.814 62.300 0.162 0.000 1.121 214 V CB -0.662 31.363 31.823 0.336 0.000 0.714 214 V HN 0.377 nan 8.190 nan 0.000 0.487 215 D N -0.511 119.943 120.400 0.090 0.000 2.389 215 D HA 0.213 4.852 4.640 -0.002 0.000 0.206 215 D C 1.725 178.064 176.300 0.065 0.000 1.055 215 D CA 0.716 54.761 54.000 0.075 0.000 0.856 215 D CB 1.171 41.997 40.800 0.044 0.000 0.957 215 D HN 0.473 nan 8.370 nan 0.000 0.509 216 V N 0.070 120.024 119.914 0.066 0.000 3.359 216 V HA 0.317 4.435 4.120 -0.002 0.000 0.245 216 V C 0.995 177.201 176.094 0.187 0.000 1.247 216 V CA 0.107 62.472 62.300 0.109 0.000 1.145 216 V CB 0.238 32.095 31.823 0.058 0.000 0.906 216 V HN 0.104 nan 8.190 nan 0.000 0.464 217 A N 0.422 123.338 122.820 0.159 0.000 2.531 217 A HA 0.357 4.676 4.320 -0.002 0.000 0.236 217 A C 0.634 178.291 177.584 0.122 0.000 1.062 217 A CA 0.517 52.671 52.037 0.195 0.000 0.760 217 A CB 0.078 19.249 19.000 0.285 0.000 0.995 217 A HN 0.453 nan 8.150 nan 0.000 0.501 218 L N -0.063 121.188 121.223 0.045 0.000 2.858 218 L HA 0.316 4.655 4.340 -0.002 0.000 0.251 218 L C 0.503 177.365 176.870 -0.014 0.000 1.149 218 L CA 0.179 55.009 54.840 -0.017 0.000 0.955 218 L CB 0.134 42.110 42.059 -0.137 0.000 1.289 218 L HN 0.808 nan 8.230 nan 0.000 0.542 219 E N -0.584 119.621 120.200 0.009 0.000 2.446 219 E HA 0.344 4.692 4.350 -0.002 0.000 0.276 219 E C -0.904 175.711 176.600 0.025 0.000 0.969 219 E CA -0.609 55.789 56.400 -0.002 0.000 0.800 219 E CB 1.179 30.849 29.700 -0.050 0.000 1.341 219 E HN -0.155 nan 8.360 nan 0.000 0.460 220 Q N 1.010 120.817 119.800 0.011 0.000 2.492 220 Q HA 0.212 4.550 4.340 -0.002 0.000 0.238 220 Q C -1.688 174.255 176.000 -0.095 0.000 1.045 220 Q CA -1.246 54.563 55.803 0.010 0.000 0.934 220 Q CB 0.201 28.963 28.738 0.039 0.000 1.276 220 Q HN 0.438 nan 8.270 nan 0.000 0.521 221 P HA 0.047 nan 4.420 nan 0.000 0.275 221 P C 0.466 177.808 177.300 0.070 0.000 1.310 221 P CA 0.272 63.299 63.100 -0.122 0.000 0.904 221 P CB 0.243 31.646 31.700 -0.494 0.000 1.381 222 Y N 1.235 121.658 120.300 0.205 0.000 2.207 222 Y HA -0.123 4.425 4.550 -0.003 0.000 0.287 222 Y C 2.306 178.291 175.900 0.142 0.000 1.156 222 Y CA 1.133 59.378 58.100 0.242 0.000 1.182 222 Y CB -1.368 37.238 38.460 0.244 0.000 0.979 222 Y HN -0.131 nan 8.280 nan 0.000 0.521 223 L N -0.241 121.143 121.223 0.268 0.000 2.549 223 L HA -0.194 4.145 4.340 -0.002 0.000 0.230 223 L C 1.963 178.897 176.870 0.107 0.000 1.162 223 L CA 0.943 55.884 54.840 0.167 0.000 0.834 223 L CB -0.501 41.635 42.059 0.128 0.000 0.947 223 L HN 0.291 nan 8.230 nan 0.000 0.452 224 E N 0.516 120.777 120.200 0.102 0.000 2.204 224 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 224 E C 2.248 178.844 176.600 -0.007 0.000 0.989 224 E CA 0.908 57.344 56.400 0.060 0.000 0.824 224 E CB 0.035 29.778 29.700 0.071 0.000 0.756 224 E HN 0.545 nan 8.360 nan 0.000 0.477 225 I N 1.328 121.868 120.570 -0.050 0.000 2.252 225 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 225 I C 1.662 177.528 176.117 -0.418 0.000 1.102 225 I CA 0.970 62.084 61.300 -0.309 0.000 1.385 225 I CB -0.295 37.548 38.000 -0.262 0.000 1.064 225 I HN 0.082 nan 8.210 nan 0.000 0.414 226 N N 0.626 119.272 118.700 -0.090 0.000 2.120 226 N HA -0.150 4.589 4.740 -0.002 0.000 0.188 226 N C 1.921 177.457 175.510 0.043 0.000 1.024 226 N CA 1.463 54.548 53.050 0.058 0.000 0.852 226 N CB -0.403 38.167 38.487 0.139 0.000 1.003 226 N HN 0.145 nan 8.380 nan 0.000 0.424 227 S N -0.195 115.522 115.700 0.028 0.000 2.383 227 S HA -0.160 4.308 4.470 -0.002 0.000 0.229 227 S C 1.659 176.284 174.600 0.041 0.000 1.030 227 S CA 0.778 59.005 58.200 0.044 0.000 1.002 227 S CB -0.444 62.785 63.200 0.050 0.000 0.829 227 S HN 0.440 nan 8.310 nan 0.000 0.467 228 Y N 1.635 121.845 120.300 -0.150 0.000 2.145 228 Y HA -0.167 4.381 4.550 -0.002 0.000 0.286 228 Y C 1.736 177.615 175.900 -0.035 0.000 1.145 228 Y CA 1.371 59.379 58.100 -0.154 0.000 1.148 228 Y CB -0.550 37.717 38.460 -0.322 0.000 0.981 228 Y HN 0.187 nan 8.280 nan 0.000 0.507 229 F N 0.307 120.261 119.950 0.007 0.000 2.216 229 F HA -0.102 4.423 4.527 -0.003 0.000 0.300 229 F C 2.378 178.125 175.800 -0.087 0.000 1.085 229 F CA 1.284 59.238 58.000 -0.078 0.000 1.326 229 F CB -0.984 38.038 39.000 0.038 0.000 1.027 229 F HN 0.006 nan 8.300 nan 0.000 0.497 230 R N 0.005 120.580 120.500 0.125 0.000 2.115 230 R HA -0.068 4.271 4.340 -0.002 0.000 0.230 230 R C 2.104 178.403 176.300 -0.002 0.000 1.111 230 R CA 1.085 57.222 56.100 0.062 0.000 0.976 230 R CB -0.246 30.088 30.300 0.056 0.000 0.870 230 R HN 0.242 nan 8.270 nan 0.000 0.445 231 R N -0.199 120.269 120.500 -0.054 0.000 2.246 231 R HA 0.106 4.444 4.340 -0.002 0.000 0.199 231 R C 0.150 176.366 176.300 -0.140 0.000 0.984 231 R CA 0.461 56.507 56.100 -0.090 0.000 1.015 231 R CB 0.227 30.473 30.300 -0.090 0.000 0.930 231 R HN 0.179 nan 8.270 nan 0.000 0.475 232 N N 0.563 119.144 118.700 -0.199 0.000 2.762 232 N HA 0.029 4.768 4.740 -0.002 0.000 0.252 232 N C -0.120 175.334 175.510 -0.092 0.000 1.269 232 N CA -0.023 52.909 53.050 -0.196 0.000 0.799 232 N CB 1.834 40.077 38.487 -0.406 0.000 1.173 232 N HN 0.058 nan 8.380 nan 0.000 0.516 233 S N -0.806 114.864 115.700 -0.049 0.000 2.555 233 S HA -0.106 4.363 4.470 -0.002 0.000 0.230 233 S C 0.650 175.230 174.600 -0.033 0.000 0.978 233 S CA 0.235 58.419 58.200 -0.026 0.000 0.934 233 S CB 0.019 63.209 63.200 -0.017 0.000 0.766 233 S HN 0.412 nan 8.310 nan 0.000 0.533 234 D N 3.477 123.857 120.400 -0.032 0.000 2.472 234 D HA 0.116 4.754 4.640 -0.002 0.000 0.248 234 D C -1.545 174.735 176.300 -0.034 0.000 1.174 234 D CA -1.762 52.223 54.000 -0.024 0.000 0.883 234 D CB 1.139 41.932 40.800 -0.011 0.000 1.149 234 D HN 0.059 nan 8.370 nan 0.000 0.488 235 P HA -0.152 nan 4.420 nan 0.000 0.216 235 P C 0.964 178.240 177.300 -0.041 0.000 1.150 235 P CA 1.469 64.536 63.100 -0.054 0.000 0.843 235 P CB 0.219 31.896 31.700 -0.038 0.000 0.787 236 K N -0.796 119.596 120.400 -0.014 0.000 2.209 236 K HA -0.056 4.262 4.320 -0.002 0.000 0.204 236 K C 1.849 178.466 176.600 0.027 0.000 1.048 236 K CA 0.881 57.172 56.287 0.007 0.000 0.940 236 K CB -0.578 31.930 32.500 0.014 0.000 0.729 236 K HN 0.043 nan 8.250 nan 0.000 0.451 237 V N 1.349 121.282 119.914 0.031 0.000 2.358 237 V HA -0.220 3.899 4.120 -0.002 0.000 0.246 237 V C 2.244 178.411 176.094 0.122 0.000 1.047 237 V CA 1.691 64.050 62.300 0.099 0.000 1.035 237 V CB -0.289 31.595 31.823 0.102 0.000 0.658 237 V HN 0.365 nan 8.190 nan 0.000 0.452 238 E N 0.077 120.242 120.200 -0.058 0.000 2.077 238 E HA -0.277 4.071 4.350 -0.002 0.000 0.193 238 E C 2.286 178.889 176.600 0.005 0.000 0.989 238 E CA 1.525 57.728 56.400 -0.328 0.000 0.800 238 E CB -0.071 29.233 29.700 -0.659 0.000 0.746 238 E HN 0.706 nan 8.360 nan 0.000 0.452 239 E N 0.492 120.716 120.200 0.041 0.000 2.058 239 E HA -0.280 4.068 4.350 -0.002 0.000 0.194 239 E C 2.054 178.725 176.600 0.118 0.000 0.997 239 E CA 1.483 57.944 56.400 0.102 0.000 0.801 239 E CB -0.006 29.720 29.700 0.043 0.000 0.746 239 E HN -0.051 nan 8.360 nan 0.000 0.450 240 K N 0.593 121.045 120.400 0.086 0.000 2.097 240 K HA -0.085 4.234 4.320 -0.002 0.000 0.206 240 K C 1.797 178.434 176.600 0.061 0.000 1.049 240 K CA 1.419 57.751 56.287 0.076 0.000 0.933 240 K CB -0.450 32.095 32.500 0.074 0.000 0.717 240 K HN 0.207 nan 8.250 nan 0.000 0.442 241 A N -0.186 122.676 122.820 0.070 0.000 1.883 241 A HA -0.107 4.211 4.320 -0.002 0.000 0.217 241 A C 2.127 179.617 177.584 -0.157 0.000 1.186 241 A CA 1.580 53.585 52.037 -0.053 0.000 0.624 241 A CB -0.934 18.113 19.000 0.078 0.000 0.822 241 A HN 0.393 nan 8.150 nan 0.000 0.444 242 F N -0.242 119.741 119.950 0.056 0.000 2.293 242 F HA -0.083 4.443 4.527 -0.003 0.000 0.300 242 F C 2.358 178.125 175.800 -0.054 0.000 1.086 242 F CA 1.311 59.310 58.000 -0.001 0.000 1.375 242 F CB 0.021 39.039 39.000 0.031 0.000 1.045 242 F HN 0.408 nan 8.300 nan 0.000 0.516 243 E N 0.143 120.416 120.200 0.122 0.000 2.047 243 E HA -0.177 4.171 4.350 -0.002 0.000 0.191 243 E C 1.960 178.576 176.600 0.027 0.000 0.987 243 E CA 1.824 58.246 56.400 0.038 0.000 0.799 243 E CB -0.075 29.663 29.700 0.062 0.000 0.752 243 E HN 0.242 nan 8.360 nan 0.000 0.449 244 T N 1.790 116.367 114.554 0.037 0.000 2.674 244 T HA -0.144 4.205 4.350 -0.002 0.000 0.265 244 T C 1.936 176.674 174.700 0.065 0.000 1.039 244 T CA 1.351 63.488 62.100 0.060 0.000 1.150 244 T CB -0.278 68.502 68.868 -0.146 0.000 0.864 244 T HN 0.165 nan 8.240 nan 0.000 0.427 245 L N 1.763 122.888 121.223 -0.163 0.000 2.127 245 L HA -0.151 4.187 4.340 -0.002 0.000 0.211 245 L C 2.909 179.872 176.870 0.155 0.000 1.089 245 L CA 1.469 56.193 54.840 -0.193 0.000 0.757 245 L CB -0.925 40.810 42.059 -0.539 0.000 0.899 245 L HN 0.413 nan 8.230 nan 0.000 0.434 246 S N -0.855 114.872 115.700 0.044 0.000 2.419 246 S HA -0.233 4.235 4.470 -0.002 0.000 0.235 246 S C 1.820 176.400 174.600 -0.034 0.000 1.019 246 S CA 1.037 59.213 58.200 -0.039 0.000 0.982 246 S CB -0.755 62.297 63.200 -0.246 0.000 0.789 246 S HN 0.433 nan 8.310 nan 0.000 0.490 247 Y N 0.600 120.903 120.300 0.006 0.000 2.509 247 Y HA 0.219 4.767 4.550 -0.003 0.000 0.293 247 Y C 1.210 177.070 175.900 -0.066 0.000 1.133 247 Y CA 0.360 58.388 58.100 -0.120 0.000 1.283 247 Y CB -0.383 37.488 38.460 -0.981 0.000 1.001 247 Y HN 0.355 nan 8.280 nan 0.000 0.555 248 F N -1.819 118.469 119.950 0.565 0.000 2.706 248 F HA 0.158 4.683 4.527 -0.002 0.000 0.313 248 F C 0.644 176.762 175.800 0.530 0.000 1.096 248 F CA -0.774 57.583 58.000 0.596 0.000 1.219 248 F CB 0.240 39.470 39.000 0.383 0.000 1.051 248 F HN -0.227 nan 8.300 nan 0.000 0.568 249 D N 1.998 122.730 120.400 0.554 0.000 2.417 249 D HA 0.036 4.674 4.640 -0.002 0.000 0.250 249 D C 1.430 177.805 176.300 0.125 0.000 1.166 249 D CA 0.294 54.492 54.000 0.330 0.000 0.881 249 D CB 1.106 42.056 40.800 0.249 0.000 1.164 249 D HN 0.188 nan 8.370 nan 0.000 0.467 250 L N 4.564 125.808 121.223 0.035 0.000 2.187 250 L HA -0.195 4.143 4.340 -0.002 0.000 0.213 250 L C 2.311 179.124 176.870 -0.096 0.000 1.100 250 L CA 0.860 55.686 54.840 -0.023 0.000 0.765 250 L CB -0.496 41.545 42.059 -0.030 0.000 0.904 250 L HN 0.626 nan 8.230 nan 0.000 0.437 251 I N -2.996 117.493 120.570 -0.135 0.000 2.756 251 I HA -0.164 4.005 4.170 -0.002 0.000 0.262 251 I C 1.725 177.538 176.117 -0.507 0.000 1.225 251 I CA 1.288 62.422 61.300 -0.277 0.000 1.472 251 I CB -0.358 37.485 38.000 -0.261 0.000 1.094 251 I HN 0.235 nan 8.210 nan 0.000 0.454 252 N N 1.055 119.506 118.700 -0.415 0.000 2.388 252 N HA 0.190 4.929 4.740 -0.002 0.000 0.176 252 N C 1.760 176.910 175.510 -0.600 0.000 1.062 252 N CA 0.725 53.386 53.050 -0.648 0.000 0.895 252 N CB 0.434 38.410 38.487 -0.853 0.000 1.018 252 N HN 0.417 nan 8.380 nan 0.000 0.456 253 L N 0.403 121.447 121.223 -0.299 0.000 2.354 253 L HA 0.237 4.576 4.340 -0.002 0.000 0.212 253 L C 2.325 179.071 176.870 -0.206 0.000 1.091 253 L CA 0.232 54.912 54.840 -0.265 0.000 0.828 253 L CB -0.246 41.758 42.059 -0.093 0.000 0.973 253 L HN -0.019 nan 8.230 nan 0.000 0.461 254 A N 0.833 123.560 122.820 -0.156 0.000 1.927 254 A HA -0.234 4.085 4.320 -0.002 0.000 0.220 254 A C 2.343 179.900 177.584 -0.045 0.000 1.185 254 A CA 2.011 54.002 52.037 -0.076 0.000 0.639 254 A CB -1.386 17.588 19.000 -0.043 0.000 0.820 254 A HN 0.443 nan 8.150 nan 0.000 0.451 255 G N -2.262 106.475 108.800 -0.105 0.000 2.479 255 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.220 255 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.220 255 G C 1.124 176.120 174.900 0.161 0.000 1.115 255 G CA 0.902 45.990 45.100 -0.020 0.000 0.757 255 G HN 0.631 nan 8.290 nan 0.000 0.560 256 W N 0.370 121.666 121.300 -0.006 0.000 3.003 256 W HA 0.323 4.982 4.660 -0.001 0.000 0.257 256 W C 0.542 177.044 176.519 -0.029 0.000 1.308 256 W CA -1.064 56.276 57.345 -0.009 0.000 1.529 256 W CB -0.629 28.827 29.460 -0.007 0.000 1.115 256 W HN -0.175 nan 8.180 nan 0.000 0.659 257 V N 2.363 122.378 119.914 0.168 0.000 2.479 257 V HA -0.030 4.088 4.120 -0.002 0.000 0.281 257 V C 1.013 177.139 176.094 0.055 0.000 1.031 257 V CA 0.451 62.799 62.300 0.079 0.000 1.038 257 V CB 0.650 32.493 31.823 0.033 0.000 0.981 257 V HN 0.018 nan 8.190 nan 0.000 0.478 258 K N 2.496 122.919 120.400 0.038 0.000 2.380 258 K HA 0.192 4.510 4.320 -0.002 0.000 0.198 258 K C 0.280 176.890 176.600 0.017 0.000 1.070 258 K CA -0.191 56.111 56.287 0.025 0.000 1.040 258 K CB 0.557 33.067 32.500 0.016 0.000 0.903 258 K HN 0.623 nan 8.250 nan 0.000 0.549 259 Q N 1.285 121.094 119.800 0.015 0.000 2.306 259 Q HA 0.176 4.515 4.340 -0.002 0.000 0.241 259 Q C -2.590 173.422 176.000 0.019 0.000 0.948 259 Q CA -1.990 53.818 55.803 0.008 0.000 0.886 259 Q CB 0.160 28.901 28.738 0.006 0.000 1.227 259 Q HN -0.130 nan 8.270 nan 0.000 0.457 260 P HA 0.041 nan 4.420 nan 0.000 0.268 260 P C -1.032 176.367 177.300 0.165 0.000 1.204 260 P CA 0.186 63.320 63.100 0.056 0.000 0.768 260 P CB 0.772 32.404 31.700 -0.114 0.000 0.842 261 T N 3.621 118.258 114.554 0.138 0.000 2.861 261 T HA 0.552 4.901 4.350 -0.002 0.000 0.287 261 T C -0.986 173.645 174.700 -0.116 0.000 1.003 261 T CA -0.395 61.728 62.100 0.038 0.000 0.977 261 T CB 0.903 69.784 68.868 0.021 0.000 0.996 261 T HN 0.124 nan 8.240 nan 0.000 0.448 262 L N 3.700 124.709 121.223 -0.358 0.000 2.349 262 L HA 0.772 5.110 4.340 -0.002 0.000 0.278 262 L C -1.134 175.663 176.870 -0.121 0.000 0.996 262 L CA -0.408 54.189 54.840 -0.404 0.000 0.825 262 L CB 1.162 42.620 42.059 -1.002 0.000 1.243 262 L HN 0.711 nan 8.230 nan 0.000 0.412 263 M N 3.686 123.242 119.600 -0.075 0.000 2.690 263 M HA 0.892 5.371 4.480 -0.002 0.000 0.302 263 M C -0.785 175.290 176.300 -0.375 0.000 1.234 263 M CA -0.648 54.555 55.300 -0.162 0.000 0.853 263 M CB 2.398 34.909 32.600 -0.147 0.000 1.748 263 M HN 0.728 nan 8.290 nan 0.000 0.469 264 A N 1.631 124.083 122.820 -0.612 0.000 2.498 264 A HA 0.955 5.273 4.320 -0.002 0.000 0.298 264 A C -1.836 175.554 177.584 -0.325 0.000 1.075 264 A CA -0.563 51.029 52.037 -0.741 0.000 0.714 264 A CB 1.742 19.676 19.000 -1.778 0.000 1.299 264 A HN 0.738 nan 8.150 nan 0.000 0.407 265 I N 0.321 120.819 120.570 -0.119 0.000 2.680 265 I HA 0.631 4.799 4.170 -0.002 0.000 0.291 265 I C -0.016 176.205 176.117 0.174 0.000 1.244 265 I CA 0.008 61.345 61.300 0.062 0.000 1.042 265 I CB 2.000 39.985 38.000 -0.026 0.000 1.277 265 I HN 0.913 nan 8.210 nan 0.000 0.423 266 G N 6.653 115.586 108.800 0.222 0.000 2.332 266 G HA2 0.481 4.440 3.960 -0.002 0.000 0.310 266 G HA3 0.481 4.440 3.960 -0.002 0.000 0.310 266 G C 0.453 175.476 174.900 0.206 0.000 1.123 266 G CA -0.567 44.683 45.100 0.250 0.000 0.873 266 G HN 0.742 nan 8.290 nan 0.000 0.460 267 L N 2.444 123.766 121.223 0.165 0.000 2.549 267 L HA 0.068 4.407 4.340 -0.002 0.000 0.229 267 L C 1.824 178.800 176.870 0.177 0.000 1.158 267 L CA 0.763 55.673 54.840 0.117 0.000 0.842 267 L CB -0.249 41.825 42.059 0.024 0.000 0.952 267 L HN 0.741 nan 8.230 nan 0.000 0.452 268 I N -4.542 116.159 120.570 0.219 0.000 3.877 268 I HA 0.244 4.412 4.170 -0.002 0.000 0.332 268 I C 0.147 176.419 176.117 0.259 0.000 1.525 268 I CA -0.473 60.998 61.300 0.284 0.000 1.146 268 I CB 0.046 38.140 38.000 0.157 0.000 1.137 268 I HN -0.101 nan 8.210 nan 0.000 0.424 269 D N 2.985 123.557 120.400 0.287 0.000 2.382 269 D HA 0.041 4.680 4.640 -0.002 0.000 0.259 269 D C 0.506 176.941 176.300 0.225 0.000 1.224 269 D CA 0.351 54.472 54.000 0.202 0.000 0.894 269 D CB 1.309 42.224 40.800 0.192 0.000 1.127 269 D HN 0.342 nan 8.370 nan 0.000 0.487 270 K N 2.986 123.383 120.400 -0.005 0.000 2.361 270 K HA 0.195 4.514 4.320 -0.002 0.000 0.194 270 K C 1.546 178.125 176.600 -0.035 0.000 1.032 270 K CA 0.123 56.320 56.287 -0.151 0.000 1.048 270 K CB 0.765 33.087 32.500 -0.297 0.000 0.842 270 K HN 0.461 nan 8.250 nan 0.000 0.526 271 I N 0.315 120.830 120.570 -0.092 0.000 2.512 271 I HA -0.077 4.092 4.170 -0.002 0.000 0.247 271 I C 0.613 176.720 176.117 -0.017 0.000 1.094 271 I CA 0.729 61.897 61.300 -0.221 0.000 1.427 271 I CB 0.259 37.797 38.000 -0.770 0.000 1.149 271 I HN 0.020 nan 8.210 nan 0.000 0.438 272 T N 0.015 114.604 114.554 0.058 0.000 3.154 272 T HA 0.421 4.770 4.350 -0.002 0.000 0.381 272 T C -2.589 172.309 174.700 0.330 0.000 1.368 272 T CA -2.093 60.206 62.100 0.333 0.000 1.155 272 T CB 0.477 69.584 68.868 0.398 0.000 1.120 272 T HN -0.184 nan 8.240 nan 0.000 0.570 273 P HA 0.067 nan 4.420 nan 0.000 0.263 273 P C -1.735 175.694 177.300 0.214 0.000 1.175 273 P CA -0.924 62.363 63.100 0.311 0.000 0.761 273 P CB 0.218 32.068 31.700 0.250 0.000 0.794 274 P HA -0.286 nan 4.420 nan 0.000 0.216 274 P C 1.586 179.035 177.300 0.248 0.000 1.157 274 P CA 2.181 65.404 63.100 0.205 0.000 0.880 274 P CB -0.330 31.410 31.700 0.067 0.000 0.791 275 S N -1.161 114.553 115.700 0.024 0.000 2.383 275 S HA -0.204 4.264 4.470 -0.002 0.000 0.229 275 S C 1.990 176.731 174.600 0.234 0.000 1.030 275 S CA 2.149 60.344 58.200 -0.007 0.000 1.002 275 S CB -2.198 60.790 63.200 -0.354 0.000 0.829 275 S HN 0.335 nan 8.310 nan 0.000 0.467 276 T N -0.183 114.479 114.554 0.181 0.000 2.867 276 T HA 0.068 4.417 4.350 -0.002 0.000 0.268 276 T C 1.760 176.589 174.700 0.215 0.000 1.057 276 T CA 1.038 63.250 62.100 0.187 0.000 1.136 276 T CB -0.803 68.130 68.868 0.107 0.000 0.874 276 T HN 0.264 nan 8.240 nan 0.000 0.466 277 V N 0.117 120.177 119.914 0.243 0.000 2.407 277 V HA 0.075 4.194 4.120 -0.002 0.000 0.245 277 V C 2.306 178.503 176.094 0.172 0.000 1.041 277 V CA 1.134 63.543 62.300 0.183 0.000 1.040 277 V CB -0.892 31.020 31.823 0.148 0.000 0.671 277 V HN 0.346 nan 8.190 nan 0.000 0.455 278 F N 1.014 121.039 119.950 0.124 0.000 2.171 278 F HA -0.127 4.399 4.527 -0.002 0.000 0.300 278 F C 2.431 178.337 175.800 0.176 0.000 1.090 278 F CA 1.364 59.453 58.000 0.147 0.000 1.293 278 F CB -0.759 38.319 39.000 0.129 0.000 1.013 278 F HN 0.088 nan 8.300 nan 0.000 0.486 279 A N 0.015 123.054 122.820 0.366 0.000 1.883 279 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 279 A C 2.435 180.107 177.584 0.147 0.000 1.186 279 A CA 2.038 54.175 52.037 0.168 0.000 0.624 279 A CB -1.371 17.729 19.000 0.167 0.000 0.822 279 A HN 0.324 nan 8.150 nan 0.000 0.444 280 A N -1.557 121.351 122.820 0.147 0.000 1.877 280 A HA -0.108 4.210 4.320 -0.002 0.000 0.216 280 A C 2.176 179.819 177.584 0.098 0.000 1.186 280 A CA 1.722 53.821 52.037 0.104 0.000 0.620 280 A CB -0.934 18.109 19.000 0.072 0.000 0.822 280 A HN 0.770 nan 8.150 nan 0.000 0.443 281 Y N 1.533 121.817 120.300 -0.026 0.000 2.128 281 Y HA -0.226 4.323 4.550 -0.002 0.000 0.284 281 Y C 1.921 177.788 175.900 -0.055 0.000 1.154 281 Y CA 2.201 60.258 58.100 -0.071 0.000 1.149 281 Y CB -0.259 38.100 38.460 -0.169 0.000 0.976 281 Y HN 0.323 nan 8.280 nan 0.000 0.505 282 N N -0.784 117.897 118.700 -0.031 0.000 2.573 282 N HA -0.144 4.594 4.740 -0.002 0.000 0.187 282 N C 0.929 176.244 175.510 -0.325 0.000 1.107 282 N CA 0.926 53.862 53.050 -0.191 0.000 0.918 282 N CB -0.347 38.090 38.487 -0.084 0.000 0.966 282 N HN 0.543 nan 8.380 nan 0.000 0.448 283 H N -0.220 118.759 119.070 -0.151 0.000 2.551 283 H HA 0.259 4.814 4.556 -0.003 0.000 0.271 283 H C 0.296 175.530 175.328 -0.157 0.000 0.984 283 H CA -0.135 55.823 56.048 -0.150 0.000 1.164 283 H CB 0.771 30.446 29.762 -0.145 0.000 1.437 283 H HN 0.084 nan 8.280 nan 0.000 0.550 284 L N 1.626 122.775 121.223 -0.123 0.000 2.349 284 L HA 0.117 4.456 4.340 -0.002 0.000 0.275 284 L C 0.349 177.132 176.870 -0.144 0.000 1.115 284 L CA 0.018 54.777 54.840 -0.134 0.000 0.820 284 L CB 0.930 42.868 42.059 -0.202 0.000 1.135 284 L HN -0.085 nan 8.230 nan 0.000 0.445 285 E N 2.685 122.841 120.200 -0.073 0.000 2.795 285 E HA 0.371 4.720 4.350 -0.002 0.000 0.226 285 E C -0.630 175.952 176.600 -0.031 0.000 1.088 285 E CA -0.049 56.318 56.400 -0.054 0.000 0.812 285 E CB 1.584 31.274 29.700 -0.017 0.000 1.328 285 E HN 0.632 nan 8.360 nan 0.000 0.410 286 T N 0.325 114.852 114.554 -0.045 0.000 2.663 286 T HA 0.133 4.482 4.350 -0.002 0.000 0.305 286 T C -1.560 173.136 174.700 -0.006 0.000 1.660 286 T CA -0.730 61.362 62.100 -0.013 0.000 0.976 286 T CB 0.696 69.563 68.868 -0.002 0.000 1.705 286 T HN 0.011 nan 8.240 nan 0.000 0.494 287 D N 2.436 122.853 120.400 0.029 0.000 2.349 287 D HA 0.382 5.021 4.640 -0.002 0.000 0.266 287 D C 0.167 176.515 176.300 0.079 0.000 1.293 287 D CA 0.441 54.479 54.000 0.062 0.000 0.926 287 D CB 0.283 41.139 40.800 0.092 0.000 1.090 287 D HN 0.583 nan 8.370 nan 0.000 0.502 288 K N 0.777 121.220 120.400 0.071 0.000 2.433 288 K HA 0.777 5.096 4.320 -0.002 0.000 0.252 288 K C -1.254 175.460 176.600 0.190 0.000 1.015 288 K CA -1.047 55.302 56.287 0.103 0.000 0.860 288 K CB 2.478 34.976 32.500 -0.004 0.000 1.359 288 K HN 0.052 nan 8.250 nan 0.000 0.452 289 D N 0.731 121.282 120.400 0.252 0.000 2.878 289 D HA 0.260 4.899 4.640 -0.002 0.000 0.211 289 D C -2.054 174.236 176.300 -0.018 0.000 1.271 289 D CA -0.527 53.568 54.000 0.158 0.000 0.845 289 D CB 2.110 42.956 40.800 0.077 0.000 1.679 289 D HN 0.463 nan 8.370 nan 0.000 0.536 290 L N 3.326 124.343 121.223 -0.344 0.000 2.319 290 L HA 0.482 4.821 4.340 -0.002 0.000 0.281 290 L C -0.906 175.700 176.870 -0.440 0.000 1.005 290 L CA -0.463 53.990 54.840 -0.644 0.000 0.828 290 L CB 1.073 42.240 42.059 -1.486 0.000 1.227 290 L HN 0.098 nan 8.230 nan 0.000 0.415 291 K N 4.719 124.920 120.400 -0.332 0.000 2.276 291 K HA 0.443 4.761 4.320 -0.002 0.000 0.285 291 K C -0.968 175.309 176.600 -0.538 0.000 1.062 291 K CA -0.389 55.682 56.287 -0.361 0.000 0.918 291 K CB 1.708 34.162 32.500 -0.077 0.000 1.055 291 K HN 0.435 nan 8.250 nan 0.000 0.477 292 V N 4.844 124.406 119.914 -0.586 0.000 2.370 292 V HA 0.264 4.382 4.120 -0.002 0.000 0.283 292 V C -0.894 174.868 176.094 -0.554 0.000 1.023 292 V CA -0.794 61.264 62.300 -0.403 0.000 0.857 292 V CB 0.491 32.219 31.823 -0.159 0.000 0.985 292 V HN 0.509 nan 8.190 nan 0.000 0.443 293 Y N 4.369 124.663 120.300 -0.011 0.000 2.464 293 Y HA 0.427 4.975 4.550 -0.003 0.000 0.326 293 Y C 1.118 177.068 175.900 0.083 0.000 0.969 293 Y CA -0.859 57.275 58.100 0.056 0.000 1.270 293 Y CB 1.196 39.671 38.460 0.026 0.000 1.103 293 Y HN 0.611 nan 8.280 nan 0.000 0.491 294 R N 1.516 122.045 120.500 0.049 0.000 2.113 294 R HA -0.221 4.118 4.340 -0.002 0.000 0.244 294 R C 0.379 176.515 176.300 -0.273 0.000 1.142 294 R CA 2.097 58.063 56.100 -0.224 0.000 0.953 294 R CB -0.533 29.428 30.300 -0.565 0.000 0.860 294 R HN 0.690 nan 8.270 nan 0.000 0.438 295 Y N -1.301 119.141 120.300 0.237 0.000 2.461 295 Y HA 0.294 4.843 4.550 -0.002 0.000 0.277 295 Y C -0.264 175.591 175.900 -0.076 0.000 1.182 295 Y CA -0.478 57.666 58.100 0.073 0.000 1.276 295 Y CB 0.054 38.503 38.460 -0.017 0.000 1.087 295 Y HN -0.121 nan 8.280 nan 0.000 0.519 296 F N -0.965 119.084 119.950 0.165 0.000 2.556 296 F HA 0.707 5.233 4.527 -0.002 0.000 0.327 296 F C 0.944 176.793 175.800 0.082 0.000 1.059 296 F CA -1.118 56.948 58.000 0.110 0.000 0.953 296 F CB 1.288 40.326 39.000 0.063 0.000 1.227 296 F HN -0.118 nan 8.300 nan 0.000 0.478 297 G N -1.071 107.866 108.800 0.228 0.000 3.175 297 G HA2 0.162 4.120 3.960 -0.002 0.000 0.153 297 G HA3 0.162 4.120 3.960 -0.002 0.000 0.153 297 G C -1.306 173.598 174.900 0.006 0.000 1.216 297 G CA -0.433 44.742 45.100 0.125 0.000 0.943 297 G HN 0.588 nan 8.290 nan 0.000 0.611 298 H N 1.432 120.393 119.070 -0.181 0.000 3.216 298 H HA 0.386 4.941 4.556 -0.002 0.000 0.263 298 H C 0.248 175.438 175.328 -0.231 0.000 1.601 298 H CA 0.382 56.162 56.048 -0.446 0.000 1.509 298 H CB -0.631 28.958 29.762 -0.289 0.000 1.759 298 H HN 0.547 nan 8.280 nan 0.000 0.533 299 E N 1.976 122.042 120.200 -0.224 0.000 2.442 299 E HA 0.081 4.429 4.350 -0.002 0.000 0.278 299 E C -1.252 175.486 176.600 0.230 0.000 1.082 299 E CA -1.147 55.302 56.400 0.082 0.000 0.861 299 E CB 0.510 30.319 29.700 0.182 0.000 1.462 299 E HN 0.180 nan 8.360 nan 0.000 0.458 300 F N 1.901 121.932 119.950 0.134 0.000 2.541 300 F HA 0.344 4.870 4.527 -0.003 0.000 0.378 300 F C -0.418 175.407 175.800 0.041 0.000 1.068 300 F CA -0.150 57.913 58.000 0.105 0.000 1.199 300 F CB 0.274 39.320 39.000 0.078 0.000 1.091 300 F HN 0.294 nan 8.300 nan 0.000 0.555 301 I N 9.946 130.055 120.570 -0.768 0.000 2.337 301 I HA 0.200 4.368 4.170 -0.002 0.000 0.285 301 I C -1.744 173.681 176.117 -1.153 0.000 1.041 301 I CA -1.811 58.863 61.300 -1.044 0.000 1.199 301 I CB 1.209 38.557 38.000 -1.086 0.000 1.370 301 I HN 0.491 nan 8.210 nan 0.000 0.470 302 P HA -0.285 nan 4.420 nan 0.000 0.215 302 P C 1.615 178.686 177.300 -0.382 0.000 1.163 302 P CA 1.653 64.429 63.100 -0.540 0.000 0.894 302 P CB 0.316 31.935 31.700 -0.136 0.000 0.791 303 A N -1.595 120.993 122.820 -0.386 0.000 1.940 303 A HA -0.217 4.102 4.320 -0.002 0.000 0.219 303 A C 2.098 179.596 177.584 -0.142 0.000 1.176 303 A CA 1.486 53.411 52.037 -0.186 0.000 0.631 303 A CB -1.805 17.159 19.000 -0.059 0.000 0.814 303 A HN 0.173 nan 8.150 nan 0.000 0.446 304 F N 0.332 119.962 119.950 -0.534 0.000 2.325 304 F HA -0.060 4.465 4.527 -0.002 0.000 0.299 304 F C 2.233 177.911 175.800 -0.203 0.000 1.090 304 F CA 1.721 59.532 58.000 -0.314 0.000 1.392 304 F CB -0.284 38.436 39.000 -0.466 0.000 1.053 304 F HN 0.305 nan 8.300 nan 0.000 0.521 305 Q N 0.170 119.769 119.800 -0.334 0.000 2.124 305 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 305 Q C 2.023 177.910 176.000 -0.189 0.000 0.977 305 Q CA 2.549 58.206 55.803 -0.245 0.000 0.850 305 Q CB -0.759 27.927 28.738 -0.087 0.000 0.901 305 Q HN 0.366 nan 8.270 nan 0.000 0.429 306 T N 0.920 115.392 114.554 -0.137 0.000 2.708 306 T HA -0.113 4.236 4.350 -0.002 0.000 0.266 306 T C 1.379 176.034 174.700 -0.075 0.000 1.037 306 T CA 1.322 63.387 62.100 -0.058 0.000 1.146 306 T CB -0.180 68.680 68.868 -0.014 0.000 0.865 306 T HN 0.337 nan 8.240 nan 0.000 0.435 307 E N 1.276 121.387 120.200 -0.147 0.000 2.058 307 E HA -0.146 4.203 4.350 -0.002 0.000 0.194 307 E C 2.203 178.680 176.600 -0.205 0.000 0.997 307 E CA 1.042 57.357 56.400 -0.140 0.000 0.801 307 E CB -0.264 29.350 29.700 -0.143 0.000 0.746 307 E HN 0.481 nan 8.360 nan 0.000 0.450 308 K N 0.899 121.012 120.400 -0.479 0.000 2.009 308 K HA -0.134 4.185 4.320 -0.002 0.000 0.210 308 K C 2.396 179.003 176.600 0.013 0.000 1.049 308 K CA 1.052 57.133 56.287 -0.343 0.000 0.929 308 K CB -0.159 32.065 32.500 -0.460 0.000 0.714 308 K HN 0.030 nan 8.250 nan 0.000 0.440 309 L N 0.357 121.602 121.223 0.036 0.000 2.083 309 L HA -0.157 4.181 4.340 -0.002 0.000 0.209 309 L C 2.678 179.656 176.870 0.180 0.000 1.083 309 L CA 1.068 55.999 54.840 0.153 0.000 0.752 309 L CB -0.437 41.690 42.059 0.113 0.000 0.899 309 L HN 0.241 nan 8.230 nan 0.000 0.433 310 S N -0.479 115.300 115.700 0.133 0.000 2.368 310 S HA -0.192 4.276 4.470 -0.002 0.000 0.224 310 S C 1.912 176.627 174.600 0.192 0.000 1.029 310 S CA 1.185 59.468 58.200 0.139 0.000 0.988 310 S CB -0.275 62.988 63.200 0.106 0.000 0.838 310 S HN 0.404 nan 8.310 nan 0.000 0.462 311 F N 1.953 121.939 119.950 0.061 0.000 2.102 311 F HA -0.024 4.502 4.527 -0.001 0.000 0.298 311 F C 1.814 177.731 175.800 0.196 0.000 1.105 311 F CA 1.470 59.549 58.000 0.131 0.000 1.239 311 F CB -0.269 38.779 39.000 0.080 0.000 0.991 311 F HN 0.156 nan 8.300 nan 0.000 0.474 312 L N -0.030 121.371 121.223 0.295 0.000 2.083 312 L HA -0.233 4.106 4.340 -0.002 0.000 0.209 312 L C 2.593 179.602 176.870 0.231 0.000 1.083 312 L CA 1.671 56.618 54.840 0.178 0.000 0.752 312 L CB -0.931 41.172 42.059 0.074 0.000 0.899 312 L HN 0.297 nan 8.230 nan 0.000 0.433 313 Q N 0.718 120.666 119.800 0.247 0.000 2.050 313 Q HA -0.278 4.060 4.340 -0.002 0.000 0.202 313 Q C 2.300 178.339 176.000 0.065 0.000 0.980 313 Q CA 1.896 57.817 55.803 0.197 0.000 0.840 313 Q CB 0.023 28.863 28.738 0.170 0.000 0.898 313 Q HN 0.335 nan 8.270 nan 0.000 0.424 314 K N -0.853 119.536 120.400 -0.019 0.000 2.057 314 K HA -0.196 4.123 4.320 -0.002 0.000 0.207 314 K C 1.731 178.157 176.600 -0.289 0.000 1.049 314 K CA 1.587 57.768 56.287 -0.177 0.000 0.931 314 K CB -0.077 32.256 32.500 -0.277 0.000 0.714 314 K HN 0.427 nan 8.250 nan 0.000 0.440 315 H N -0.657 118.302 119.070 -0.185 0.000 2.547 315 H HA 0.093 4.647 4.556 -0.003 0.000 0.272 315 H C 1.754 177.045 175.328 -0.060 0.000 0.971 315 H CA 0.946 56.884 56.048 -0.183 0.000 1.245 315 H CB 0.557 30.095 29.762 -0.374 0.000 1.440 315 H HN 0.214 nan 8.280 nan 0.000 0.540 316 L N -1.137 120.161 121.223 0.125 0.000 2.666 316 L HA 0.015 4.353 4.340 -0.002 0.000 0.184 316 L C 2.062 179.004 176.870 0.121 0.000 1.092 316 L CA 0.003 54.944 54.840 0.168 0.000 0.857 316 L CB -0.176 42.069 42.059 0.309 0.000 1.281 316 L HN -0.001 nan 8.230 nan 0.000 0.489 317 L N 0.407 121.700 121.223 0.116 0.000 2.012 317 L HA 0.004 4.342 4.340 -0.002 0.000 0.210 317 L C 0.892 177.760 176.870 -0.004 0.000 1.073 317 L CA 1.567 56.393 54.840 -0.024 0.000 0.748 317 L CB -0.232 41.799 42.059 -0.047 0.000 0.891 317 L HN 0.107 nan 8.230 nan 0.000 0.431 318 L N 0.000 121.230 121.223 0.011 0.000 2.949 318 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 318 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 318 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502