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 1svu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAXXXXXXX XXXXXXRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGWGER IYSTRGIAIT DATA SEQUENCE LSAYGGGIFA KTGGYLVNGK TRKLHPRECA RVMGYPDSYK VHPSTSQAYK DATA SEQUENCE QFGNSVVINV LQYIAYNIGS SLNFKPY 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 0.000 176.263 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.543 32.600 -0.094 0.000 1.302 2 I N -1.109 119.393 120.570 -0.112 0.000 3.062 2 I HA 0.622 4.794 4.170 0.003 0.000 0.318 2 I C -0.435 175.619 176.117 -0.105 0.000 1.026 2 I CA -0.548 60.682 61.300 -0.117 0.000 1.096 2 I CB 1.433 39.316 38.000 -0.194 0.000 1.348 2 I HN 0.750 nan 8.210 nan 0.000 0.543 3 E N 2.760 122.905 120.200 -0.090 0.000 2.101 3 E HA 0.389 4.741 4.350 0.003 0.000 0.260 3 E C -1.093 175.454 176.600 -0.087 0.000 0.897 3 E CA -0.741 55.618 56.400 -0.068 0.000 0.744 3 E CB 1.166 30.841 29.700 -0.042 0.000 1.140 3 E HN 0.523 nan 8.360 nan 0.000 0.419 4 I N 5.445 125.965 120.570 -0.084 0.000 2.372 4 I HA -0.017 4.155 4.170 0.003 0.000 0.298 4 I C 1.598 177.695 176.117 -0.034 0.000 1.137 4 I CA -0.218 61.027 61.300 -0.092 0.000 1.314 4 I CB 0.313 38.291 38.000 -0.036 0.000 1.444 4 I HN 0.214 nan 8.210 nan 0.000 0.541 5 K N 3.163 123.532 120.400 -0.052 0.000 2.026 5 K HA -0.076 4.246 4.320 0.003 0.000 0.208 5 K C 0.242 176.863 176.600 0.035 0.000 1.048 5 K CA 1.219 57.499 56.287 -0.012 0.000 0.929 5 K CB -0.084 32.401 32.500 -0.026 0.000 0.713 5 K HN 0.525 nan 8.250 nan 0.000 0.439 6 D N 2.481 122.926 120.400 0.074 0.000 2.352 6 D HA 0.001 4.643 4.640 0.003 0.000 0.245 6 D C -0.170 176.254 176.300 0.207 0.000 1.224 6 D CA -0.002 54.102 54.000 0.174 0.000 0.879 6 D CB 0.718 41.716 40.800 0.329 0.000 1.057 6 D HN -0.202 nan 8.370 nan 0.000 0.491 7 K N 2.733 123.205 120.400 0.119 0.000 2.155 7 K HA 0.037 4.359 4.320 0.003 0.000 0.240 7 K C 0.826 177.472 176.600 0.077 0.000 1.193 7 K CA -0.077 56.270 56.287 0.100 0.000 1.104 7 K CB -0.014 32.527 32.500 0.069 0.000 1.558 7 K HN 0.379 nan 8.250 nan 0.000 0.313 8 Q N 1.414 121.258 119.800 0.073 0.000 2.283 8 Q HA 0.113 4.455 4.340 0.003 0.000 0.223 8 Q C 0.550 176.542 176.000 -0.014 0.000 0.918 8 Q CA 0.284 56.069 55.803 -0.030 0.000 0.952 8 Q CB 0.134 28.734 28.738 -0.230 0.000 1.030 8 Q HN 0.459 nan 8.270 nan 0.000 0.452 9 L N -2.423 118.820 121.223 0.034 0.000 3.500 9 L HA 0.049 4.391 4.340 0.003 0.000 0.320 9 L C 1.545 178.453 176.870 0.064 0.000 1.205 9 L CA 0.130 55.001 54.840 0.053 0.000 1.117 9 L CB 0.360 42.468 42.059 0.081 0.000 1.542 9 L HN 0.123 nan 8.230 nan 0.000 0.622 10 T N 0.920 115.507 114.554 0.054 0.000 2.578 10 T HA -0.319 4.033 4.350 0.003 0.000 0.252 10 T C 1.696 176.421 174.700 0.041 0.000 1.192 10 T CA 2.582 64.711 62.100 0.049 0.000 1.143 10 T CB -0.464 68.425 68.868 0.036 0.000 0.848 10 T HN 0.588 nan 8.240 nan 0.000 0.450 11 G N 1.366 110.184 108.800 0.030 0.000 2.418 11 G HA2 0.039 4.000 3.960 0.003 0.000 0.217 11 G HA3 0.039 4.000 3.960 0.003 0.000 0.217 11 G C 0.741 175.659 174.900 0.030 0.000 1.158 11 G CA 0.306 45.419 45.100 0.022 0.000 0.771 11 G HN 0.480 nan 8.290 nan 0.000 0.545 12 L N -0.582 120.668 121.223 0.045 0.000 2.453 12 L HA 0.197 4.539 4.340 0.003 0.000 0.283 12 L C 0.545 177.458 176.870 0.072 0.000 1.284 12 L CA 0.552 55.431 54.840 0.066 0.000 0.822 12 L CB 0.072 42.187 42.059 0.092 0.000 1.081 12 L HN 0.218 nan 8.230 nan 0.000 0.562 13 R N -0.003 120.550 120.500 0.089 0.000 2.563 13 R HA 0.402 4.744 4.340 0.003 0.000 0.262 13 R C -1.235 175.125 176.300 0.099 0.000 1.128 13 R CA -0.517 55.598 56.100 0.025 0.000 0.969 13 R CB 1.637 31.926 30.300 -0.018 0.000 1.251 13 R HN 0.411 nan 8.270 nan 0.000 0.442 14 F N 1.698 121.676 119.950 0.047 0.000 2.712 14 F HA 0.847 5.375 4.527 0.002 0.000 0.367 14 F C -0.574 175.196 175.800 -0.051 0.000 1.132 14 F CA -1.532 56.478 58.000 0.016 0.000 1.066 14 F CB 1.109 40.104 39.000 -0.009 0.000 1.416 14 F HN 0.404 nan 8.300 nan 0.000 0.515 15 I N -0.768 119.894 120.570 0.153 0.000 2.607 15 I HA 0.461 4.633 4.170 0.003 0.000 0.290 15 I C -1.822 174.361 176.117 0.110 0.000 1.129 15 I CA -0.667 60.622 61.300 -0.019 0.000 1.042 15 I CB 2.148 39.985 38.000 -0.271 0.000 1.242 15 I HN 0.492 nan 8.210 nan 0.000 0.421 16 D N 7.193 127.665 120.400 0.120 0.000 2.441 16 D HA 0.420 5.061 4.640 0.003 0.000 0.221 16 D C -0.724 175.529 176.300 -0.078 0.000 1.156 16 D CA 0.003 54.071 54.000 0.113 0.000 0.896 16 D CB 1.065 42.038 40.800 0.289 0.000 1.028 16 D HN 0.531 nan 8.370 nan 0.000 0.509 17 L N 4.402 125.544 121.223 -0.136 0.000 2.275 17 L HA 0.358 4.700 4.340 0.003 0.000 0.288 17 L C 0.615 177.457 176.870 -0.047 0.000 1.046 17 L CA -0.705 53.974 54.840 -0.269 0.000 0.805 17 L CB 0.620 42.360 42.059 -0.531 0.000 1.193 17 L HN 0.545 nan 8.230 nan 0.000 0.426 18 F N 1.069 121.000 119.950 -0.031 0.000 3.056 18 F HA -0.302 4.227 4.527 0.003 0.000 0.301 18 F C 1.730 177.588 175.800 0.096 0.000 0.907 18 F CA -0.166 57.853 58.000 0.032 0.000 1.113 18 F CB -1.206 37.855 39.000 0.101 0.000 1.123 18 F HN 0.761 nan 8.300 nan 0.000 0.661 19 A N 0.556 123.515 122.820 0.232 0.000 1.894 19 A HA 0.085 4.406 4.320 0.003 0.000 0.220 19 A C 2.183 179.959 177.584 0.321 0.000 1.237 19 A CA 3.028 55.224 52.037 0.264 0.000 0.660 19 A CB -1.094 17.929 19.000 0.039 0.000 0.835 19 A HN 1.970 nan 8.150 nan 0.000 0.461 20 G N -1.885 107.077 108.800 0.270 0.000 2.514 20 G HA2 -0.266 3.696 3.960 0.003 0.000 0.265 20 G HA3 -0.266 3.696 3.960 0.003 0.000 0.265 20 G C 0.506 175.609 174.900 0.337 0.000 1.150 20 G CA 0.176 45.416 45.100 0.233 0.000 0.959 20 G HN 0.922 nan 8.290 nan 0.000 0.556 21 L N 2.589 123.963 121.223 0.252 0.000 2.645 21 L HA 0.401 4.743 4.340 0.003 0.000 0.235 21 L C 2.080 179.298 176.870 0.580 0.000 1.150 21 L CA 0.995 56.028 54.840 0.321 0.000 0.911 21 L CB -0.522 41.500 42.059 -0.061 0.000 1.077 21 L HN 2.042 nan 8.230 nan 0.000 0.438 22 G N -0.415 108.769 108.800 0.640 0.000 2.160 22 G HA2 -0.281 3.681 3.960 0.003 0.000 0.244 22 G HA3 -0.281 3.681 3.960 0.003 0.000 0.244 22 G C 0.991 176.083 174.900 0.320 0.000 1.022 22 G CA 0.178 45.663 45.100 0.642 0.000 0.741 22 G HN 0.486 nan 8.290 nan 0.000 0.508 23 G N 0.099 108.998 108.800 0.166 0.000 2.599 23 G HA2 -0.205 3.757 3.960 0.003 0.000 0.219 23 G HA3 -0.205 3.757 3.960 0.003 0.000 0.219 23 G C 1.522 176.335 174.900 -0.145 0.000 1.193 23 G CA 1.597 46.647 45.100 -0.083 0.000 0.778 23 G HN 0.583 nan 8.290 nan 0.000 0.589 24 F N 0.453 120.350 119.950 -0.088 0.000 2.011 24 F HA -0.116 4.412 4.527 0.002 0.000 0.296 24 F C 2.875 178.458 175.800 -0.362 0.000 1.144 24 F CA 1.561 59.425 58.000 -0.227 0.000 1.185 24 F CB -0.267 38.584 39.000 -0.249 0.000 0.961 24 F HN -0.016 nan 8.300 nan 0.000 0.485 25 R N 1.093 121.510 120.500 -0.139 0.000 2.350 25 R HA -0.243 4.099 4.340 0.003 0.000 0.246 25 R C 1.862 178.039 176.300 -0.206 0.000 1.182 25 R CA 1.372 57.303 56.100 -0.280 0.000 1.030 25 R CB -0.676 29.506 30.300 -0.197 0.000 0.861 25 R HN 0.411 nan 8.270 nan 0.000 0.483 26 L N -1.612 119.540 121.223 -0.117 0.000 2.307 26 L HA 0.299 4.641 4.340 0.003 0.000 0.211 26 L C 2.449 179.293 176.870 -0.045 0.000 1.099 26 L CA 1.575 56.413 54.840 -0.004 0.000 0.816 26 L CB -1.224 40.850 42.059 0.025 0.000 0.952 26 L HN 0.394 nan 8.230 nan 0.000 0.455 27 A N -0.812 121.959 122.820 -0.081 0.000 1.871 27 A HA 0.119 4.441 4.320 0.003 0.000 0.211 27 A C 2.298 179.860 177.584 -0.037 0.000 1.207 27 A CA 1.084 53.092 52.037 -0.049 0.000 0.620 27 A CB -0.418 18.582 19.000 0.001 0.000 0.860 27 A HN 0.475 nan 8.150 nan 0.000 0.450 28 L N -0.140 121.008 121.223 -0.126 0.000 1.990 28 L HA -0.247 4.095 4.340 0.003 0.000 0.213 28 L C 2.558 179.448 176.870 0.034 0.000 1.072 28 L CA 2.056 56.821 54.840 -0.124 0.000 0.755 28 L CB -1.036 40.691 42.059 -0.552 0.000 0.889 28 L HN 0.516 nan 8.230 nan 0.000 0.432 29 E N 0.045 120.291 120.200 0.076 0.000 2.219 29 E HA -0.199 4.153 4.350 0.003 0.000 0.198 29 E C 2.069 178.725 176.600 0.093 0.000 0.998 29 E CA 1.579 58.077 56.400 0.163 0.000 0.818 29 E CB -0.045 29.755 29.700 0.166 0.000 0.741 29 E HN 0.546 nan 8.360 nan 0.000 0.477 30 S N -0.242 115.488 115.700 0.050 0.000 2.515 30 S HA -0.062 4.410 4.470 0.003 0.000 0.231 30 S C 1.764 176.395 174.600 0.051 0.000 0.987 30 S CA 0.467 58.687 58.200 0.034 0.000 0.936 30 S CB 0.090 63.287 63.200 -0.006 0.000 0.766 30 S HN 0.303 nan 8.310 nan 0.000 0.528 31 C N 0.862 120.205 119.300 0.072 0.000 3.038 31 C HA 0.674 5.136 4.460 0.003 0.000 0.279 31 C C 2.070 177.118 174.990 0.095 0.000 1.276 31 C CA -0.261 58.816 59.018 0.099 0.000 1.697 31 C CB -0.717 27.087 27.740 0.106 0.000 2.032 31 C HN 0.729 nan 8.230 nan 0.000 0.636 32 G N 0.881 109.741 108.800 0.100 0.000 2.284 32 G HA2 -0.036 3.926 3.960 0.003 0.000 0.216 32 G HA3 -0.036 3.926 3.960 0.003 0.000 0.216 32 G C 0.367 175.347 174.900 0.132 0.000 1.009 32 G CA 0.103 45.263 45.100 0.100 0.000 0.625 32 G HN 0.915 nan 8.290 nan 0.000 0.501 33 A N 0.600 123.532 122.820 0.186 0.000 2.547 33 A HA 0.445 4.767 4.320 0.003 0.000 0.233 33 A C 0.542 178.304 177.584 0.298 0.000 1.067 33 A CA 1.415 53.622 52.037 0.284 0.000 0.763 33 A CB 0.193 19.467 19.000 0.457 0.000 1.007 33 A HN 1.087 nan 8.150 nan 0.000 0.506 34 E N 1.112 121.353 120.200 0.068 0.000 2.187 34 E HA 0.360 4.712 4.350 0.003 0.000 0.268 34 E C -1.132 175.012 176.600 -0.761 0.000 0.896 34 E CA -0.710 55.583 56.400 -0.179 0.000 0.766 34 E CB 1.394 31.037 29.700 -0.096 0.000 1.142 34 E HN 0.675 nan 8.360 nan 0.000 0.408 35 C N 5.250 123.978 119.300 -0.955 0.000 2.566 35 C HA 0.209 4.671 4.460 0.003 0.000 0.393 35 C C 1.499 176.217 174.990 -0.453 0.000 1.309 35 C CA -0.236 58.092 59.018 -1.151 0.000 1.801 35 C CB -0.872 26.495 27.740 -0.622 0.000 2.493 35 C HN 0.661 nan 8.230 nan 0.000 0.575 36 V N 3.860 123.564 119.914 -0.349 0.000 3.431 36 V HA 0.301 4.423 4.120 0.003 0.000 0.253 36 V C 0.044 176.158 176.094 0.033 0.000 1.184 36 V CA 0.306 62.538 62.300 -0.114 0.000 1.104 36 V CB -0.815 30.969 31.823 -0.066 0.000 0.799 36 V HN 0.764 nan 8.190 nan 0.000 0.462 37 Y N 1.157 121.348 120.300 -0.181 0.000 2.544 37 Y HA 0.710 5.262 4.550 0.003 0.000 0.342 37 Y C -0.910 174.934 175.900 -0.093 0.000 1.062 37 Y CA -1.013 57.014 58.100 -0.122 0.000 1.023 37 Y CB 2.200 40.580 38.460 -0.134 0.000 1.308 37 Y HN 0.173 nan 8.280 nan 0.000 0.457 38 S N 5.060 120.251 115.700 -0.849 0.000 2.540 38 S HA 0.614 5.086 4.470 0.003 0.000 0.275 38 S C -1.641 172.350 174.600 -1.014 0.000 1.123 38 S CA -0.977 56.772 58.200 -0.752 0.000 0.907 38 S CB 2.302 65.257 63.200 -0.409 0.000 1.081 38 S HN 0.736 nan 8.310 nan 0.000 0.476 39 N N 0.675 118.976 118.700 -0.665 0.000 2.277 39 N HA 0.587 5.329 4.740 0.003 0.000 0.286 39 N C -1.993 173.412 175.510 -0.174 0.000 1.140 39 N CA -0.196 52.620 53.050 -0.390 0.000 0.799 39 N CB 2.421 40.730 38.487 -0.296 0.000 1.596 39 N HN 0.897 nan 8.380 nan 0.000 0.473 40 E N 2.190 122.349 120.200 -0.069 0.000 3.337 40 E HA 0.124 4.476 4.350 0.003 0.000 0.344 40 E C -0.686 176.013 176.600 0.166 0.000 1.073 40 E CA -0.556 55.871 56.400 0.045 0.000 0.873 40 E CB -0.571 29.140 29.700 0.017 0.000 1.231 40 E HN 0.519 nan 8.360 nan 0.000 0.474 41 W N 3.277 124.574 121.300 -0.005 0.000 3.077 41 W HA 0.392 5.054 4.660 0.003 0.000 0.266 41 W C 0.051 176.550 176.519 -0.033 0.000 1.300 41 W CA 0.197 57.532 57.345 -0.016 0.000 1.586 41 W CB -0.848 28.607 29.460 -0.009 0.000 1.103 41 W HN 0.552 nan 8.180 nan 0.000 0.652 42 D N 1.815 122.376 120.400 0.269 0.000 2.401 42 D HA 0.263 4.905 4.640 0.003 0.000 0.254 42 D C 1.856 178.110 176.300 -0.077 0.000 1.192 42 D CA 1.136 55.136 54.000 0.001 0.000 0.885 42 D CB 1.488 42.343 40.800 0.090 0.000 1.147 42 D HN 0.081 nan 8.370 nan 0.000 0.478 43 K N 3.004 123.232 120.400 -0.287 0.000 2.127 43 K HA -0.249 4.073 4.320 0.003 0.000 0.208 43 K C 1.717 178.149 176.600 -0.280 0.000 1.047 43 K CA 2.043 58.118 56.287 -0.353 0.000 0.927 43 K CB -1.446 30.715 32.500 -0.565 0.000 0.716 43 K HN 0.739 nan 8.250 nan 0.000 0.450 44 Y N 0.161 120.546 120.300 0.141 0.000 2.184 44 Y HA 0.063 4.615 4.550 0.003 0.000 0.290 44 Y C 3.157 179.200 175.900 0.238 0.000 1.129 44 Y CA 0.495 58.758 58.100 0.272 0.000 1.144 44 Y CB -0.302 38.293 38.460 0.224 0.000 0.995 44 Y HN 0.330 nan 8.280 nan 0.000 0.513 45 A N 0.780 123.778 122.820 0.296 0.000 1.842 45 A HA -0.342 3.980 4.320 0.003 0.000 0.217 45 A C 2.022 179.748 177.584 0.238 0.000 1.206 45 A CA 2.269 54.465 52.037 0.267 0.000 0.630 45 A CB -1.161 17.976 19.000 0.228 0.000 0.839 45 A HN 0.527 nan 8.150 nan 0.000 0.447 46 Q N -0.954 118.943 119.800 0.160 0.000 2.224 46 Q HA -0.275 4.067 4.340 0.003 0.000 0.213 46 Q C 2.257 178.334 176.000 0.128 0.000 0.998 46 Q CA 2.802 58.680 55.803 0.126 0.000 0.895 46 Q CB -0.679 28.096 28.738 0.062 0.000 0.926 46 Q HN 0.864 nan 8.270 nan 0.000 0.417 47 E N 0.396 120.661 120.200 0.109 0.000 2.012 47 E HA -0.179 4.173 4.350 0.003 0.000 0.197 47 E C 2.087 178.685 176.600 -0.003 0.000 1.007 47 E CA 1.867 58.296 56.400 0.047 0.000 0.816 47 E CB -1.094 28.643 29.700 0.061 0.000 0.762 47 E HN 0.243 nan 8.360 nan 0.000 0.451 48 V N -0.532 119.393 119.914 0.018 0.000 2.270 48 V HA -0.184 3.938 4.120 0.003 0.000 0.245 48 V C 2.421 178.471 176.094 -0.073 0.000 1.043 48 V CA 1.773 64.040 62.300 -0.054 0.000 1.014 48 V CB -0.749 31.101 31.823 0.045 0.000 0.645 48 V HN 0.678 nan 8.190 nan 0.000 0.447 49 Y N 0.905 121.201 120.300 -0.006 0.000 2.283 49 Y HA -0.323 4.230 4.550 0.004 0.000 0.285 49 Y C 2.531 178.440 175.900 0.015 0.000 1.176 49 Y CA 2.292 60.440 58.100 0.079 0.000 1.229 49 Y CB 0.081 38.698 38.460 0.262 0.000 0.975 49 Y HN 0.404 nan 8.280 nan 0.000 0.537 50 E N -0.139 120.169 120.200 0.180 0.000 1.999 50 E HA -0.239 4.113 4.350 0.003 0.000 0.194 50 E C 2.221 178.792 176.600 -0.049 0.000 0.995 50 E CA 1.836 58.299 56.400 0.104 0.000 0.825 50 E CB -0.247 29.493 29.700 0.067 0.000 0.777 50 E HN 0.470 nan 8.360 nan 0.000 0.459 51 M N 0.412 119.942 119.600 -0.116 0.000 2.153 51 M HA -0.249 4.233 4.480 0.003 0.000 0.253 51 M C 1.606 177.727 176.300 -0.298 0.000 1.081 51 M CA 1.665 56.856 55.300 -0.182 0.000 1.076 51 M CB -0.746 31.734 32.600 -0.201 0.000 1.350 51 M HN 0.135 nan 8.290 nan 0.000 0.401 52 N N -0.334 118.054 118.700 -0.520 0.000 2.402 52 N HA 0.105 4.847 4.740 0.003 0.000 0.174 52 N C 0.771 175.862 175.510 -0.697 0.000 1.027 52 N CA 0.961 53.516 53.050 -0.824 0.000 0.891 52 N CB 0.257 37.810 38.487 -1.558 0.000 1.016 52 N HN 0.435 nan 8.380 nan 0.000 0.439 53 F N -0.174 119.659 119.950 -0.195 0.000 2.735 53 F HA 0.338 4.867 4.527 0.003 0.000 0.304 53 F C 1.541 177.336 175.800 -0.008 0.000 1.119 53 F CA -0.442 57.480 58.000 -0.132 0.000 1.280 53 F CB 0.704 39.527 39.000 -0.294 0.000 0.994 53 F HN -0.047 nan 8.300 nan 0.000 0.520 54 G N 1.005 109.870 108.800 0.109 0.000 2.238 54 G HA2 -0.320 3.642 3.960 0.003 0.000 0.270 54 G HA3 -0.320 3.642 3.960 0.003 0.000 0.270 54 G C 0.174 175.153 174.900 0.131 0.000 0.977 54 G CA 1.000 46.159 45.100 0.098 0.000 0.639 54 G HN 0.529 nan 8.290 nan 0.000 0.544 55 E N -1.376 118.956 120.200 0.220 0.000 2.423 55 E HA 0.763 5.115 4.350 0.003 0.000 0.269 55 E C -0.884 175.873 176.600 0.262 0.000 0.948 55 E CA -1.308 55.223 56.400 0.218 0.000 0.802 55 E CB 1.533 31.364 29.700 0.218 0.000 1.339 55 E HN 0.032 nan 8.360 nan 0.000 0.445 56 K N 1.743 122.238 120.400 0.158 0.000 2.579 56 K HA 0.284 4.606 4.320 0.003 0.000 0.225 56 K C -2.474 174.133 176.600 0.011 0.000 0.992 56 K CA -2.207 54.143 56.287 0.106 0.000 1.018 56 K CB 1.235 33.781 32.500 0.078 0.000 1.249 56 K HN 0.381 nan 8.250 nan 0.000 0.489 57 P HA -0.204 nan 4.420 nan 0.000 0.267 57 P C -0.059 177.174 177.300 -0.112 0.000 1.145 57 P CA 0.722 63.660 63.100 -0.271 0.000 0.753 57 P CB 0.529 31.952 31.700 -0.462 0.000 0.748 58 E N 0.808 120.951 120.200 -0.095 0.000 2.447 58 E HA 0.152 4.504 4.350 0.003 0.000 0.259 58 E C 1.328 177.949 176.600 0.035 0.000 1.196 58 E CA 0.140 56.563 56.400 0.040 0.000 0.995 58 E CB 0.353 30.169 29.700 0.193 0.000 0.974 58 E HN 0.570 nan 8.360 nan 0.000 0.465 59 G N 0.855 109.706 108.800 0.086 0.000 2.873 59 G HA2 -0.086 3.876 3.960 0.003 0.000 0.170 59 G HA3 -0.086 3.876 3.960 0.003 0.000 0.170 59 G C -0.233 174.730 174.900 0.105 0.000 1.608 59 G CA -0.277 44.901 45.100 0.129 0.000 1.084 59 G HN 0.664 nan 8.290 nan 0.000 0.563 60 D N 0.040 120.531 120.400 0.152 0.000 2.586 60 D HA -0.082 4.560 4.640 0.003 0.000 0.234 60 D C 1.256 177.541 176.300 -0.026 0.000 1.132 60 D CA -0.250 53.767 54.000 0.028 0.000 0.860 60 D CB 0.606 41.494 40.800 0.147 0.000 1.159 60 D HN -0.061 nan 8.370 nan 0.000 0.490 61 I N 3.524 124.027 120.570 -0.111 0.000 2.235 61 I HA -0.195 3.977 4.170 0.003 0.000 0.241 61 I C 2.488 178.592 176.117 -0.021 0.000 1.085 61 I CA 0.929 62.218 61.300 -0.019 0.000 1.378 61 I CB -1.241 36.797 38.000 0.063 0.000 1.076 61 I HN 0.460 nan 8.210 nan 0.000 0.415 62 T N 1.315 115.836 114.554 -0.055 0.000 2.848 62 T HA -0.173 4.179 4.350 0.003 0.000 0.269 62 T C 0.980 175.680 174.700 -0.001 0.000 1.081 62 T CA 1.009 63.094 62.100 -0.025 0.000 1.125 62 T CB -0.143 68.707 68.868 -0.028 0.000 0.848 62 T HN 0.226 nan 8.240 nan 0.000 0.503 63 Q N 1.158 120.962 119.800 0.008 0.000 3.035 63 Q HA 0.471 4.813 4.340 0.003 0.000 0.354 63 Q C -1.081 174.934 176.000 0.027 0.000 1.247 63 Q CA -0.066 55.753 55.803 0.027 0.000 1.068 63 Q CB 0.413 29.182 28.738 0.053 0.000 1.424 63 Q HN 0.194 nan 8.270 nan 0.000 0.486 64 V N 0.824 120.746 119.914 0.014 0.000 2.851 64 V HA 0.155 4.277 4.120 0.003 0.000 0.290 64 V C -0.380 175.707 176.094 -0.012 0.000 1.330 64 V CA -1.149 61.156 62.300 0.010 0.000 0.944 64 V CB 2.407 34.252 31.823 0.036 0.000 1.090 64 V HN 0.391 nan 8.190 nan 0.000 0.436 65 N N 3.375 122.060 118.700 -0.026 0.000 2.492 65 N HA 0.089 4.830 4.740 0.003 0.000 0.262 65 N C 1.315 176.794 175.510 -0.051 0.000 1.202 65 N CA 0.016 53.044 53.050 -0.036 0.000 0.926 65 N CB 1.529 39.993 38.487 -0.037 0.000 1.078 65 N HN 0.854 nan 8.380 nan 0.000 0.454 66 E N 3.463 123.635 120.200 -0.046 0.000 2.153 66 E HA -0.204 4.148 4.350 0.003 0.000 0.194 66 E C 0.563 177.129 176.600 -0.056 0.000 0.988 66 E CA 1.446 57.816 56.400 -0.050 0.000 0.811 66 E CB -0.160 29.513 29.700 -0.044 0.000 0.746 66 E HN 0.542 nan 8.360 nan 0.000 0.466 67 K N 0.679 121.046 120.400 -0.056 0.000 2.366 67 K HA 0.078 4.400 4.320 0.003 0.000 0.198 67 K C 1.970 178.519 176.600 -0.086 0.000 1.044 67 K CA 1.034 57.286 56.287 -0.059 0.000 0.973 67 K CB -0.035 32.438 32.500 -0.046 0.000 0.767 67 K HN 0.019 nan 8.250 nan 0.000 0.475 68 T N 1.064 115.555 114.554 -0.105 0.000 2.962 68 T HA -0.003 4.349 4.350 0.003 0.000 0.270 68 T C 0.508 175.053 174.700 -0.259 0.000 1.088 68 T CA 0.492 62.502 62.100 -0.149 0.000 1.127 68 T CB -0.128 68.659 68.868 -0.136 0.000 0.883 68 T HN -0.016 nan 8.240 nan 0.000 0.493 69 I N 3.320 123.742 120.570 -0.245 0.000 2.581 69 I HA 0.172 4.344 4.170 0.003 0.000 0.285 69 I C -2.108 173.905 176.117 -0.174 0.000 1.129 69 I CA -2.715 58.399 61.300 -0.310 0.000 1.397 69 I CB 0.243 38.172 38.000 -0.118 0.000 1.399 69 I HN -0.036 nan 8.210 nan 0.000 0.537 70 P HA 0.065 nan 4.420 nan 0.000 0.271 70 P C -0.797 176.541 177.300 0.063 0.000 1.233 70 P CA -0.355 62.701 63.100 -0.073 0.000 0.789 70 P CB 0.393 32.046 31.700 -0.079 0.000 0.951 71 D N 0.045 120.461 120.400 0.026 0.000 2.419 71 D HA 0.269 4.911 4.640 0.003 0.000 0.236 71 D C 0.109 176.467 176.300 0.097 0.000 1.165 71 D CA 1.202 55.208 54.000 0.010 0.000 0.882 71 D CB -0.054 40.728 40.800 -0.030 0.000 1.201 71 D HN 0.606 nan 8.370 nan 0.000 0.443 72 H N -2.444 116.613 119.070 -0.021 0.000 3.024 72 H HA 0.291 4.849 4.556 0.003 0.000 0.324 72 H C -0.904 174.430 175.328 0.010 0.000 1.347 72 H CA -0.835 55.207 56.048 -0.010 0.000 1.182 72 H CB 0.790 30.549 29.762 -0.004 0.000 1.889 72 H HN 0.123 nan 8.280 nan 0.000 0.528 73 D N 0.754 121.210 120.400 0.093 0.000 2.197 73 D HA 0.149 4.791 4.640 0.003 0.000 0.212 73 D C 0.399 176.777 176.300 0.130 0.000 0.963 73 D CA 1.153 55.189 54.000 0.060 0.000 0.864 73 D CB 0.943 41.788 40.800 0.075 0.000 1.009 73 D HN 0.371 nan 8.370 nan 0.000 0.479 74 I N 0.876 121.593 120.570 0.246 0.000 2.569 74 I HA 0.293 4.465 4.170 0.003 0.000 0.296 74 I C -0.738 175.537 176.117 0.263 0.000 1.028 74 I CA -0.869 60.557 61.300 0.210 0.000 1.082 74 I CB 3.069 41.159 38.000 0.150 0.000 1.264 74 I HN -0.202 nan 8.210 nan 0.000 0.429 75 L N 6.336 127.624 121.223 0.109 0.000 2.366 75 L HA 0.521 4.863 4.340 0.003 0.000 0.266 75 L C -0.908 175.836 176.870 -0.209 0.000 1.010 75 L CA -0.135 54.668 54.840 -0.062 0.000 0.879 75 L CB 0.449 42.488 42.059 -0.033 0.000 1.228 75 L HN 0.661 nan 8.230 nan 0.000 0.439 76 C N 4.407 123.506 119.300 -0.334 0.000 2.527 76 C HA 0.835 5.297 4.460 0.003 0.000 0.396 76 C C 0.669 175.228 174.990 -0.719 0.000 1.289 76 C CA -0.300 58.174 59.018 -0.908 0.000 2.047 76 C CB -0.117 26.814 27.740 -1.348 0.000 2.568 76 C HN 0.914 nan 8.230 nan 0.000 0.573 77 A N 2.418 124.855 122.820 -0.638 0.000 2.541 77 A HA 0.626 4.948 4.320 0.003 0.000 0.285 77 A C -0.299 177.518 177.584 0.389 0.000 1.058 77 A CA -0.020 52.003 52.037 -0.023 0.000 0.886 77 A CB 0.061 18.904 19.000 -0.262 0.000 1.411 77 A HN 1.178 nan 8.150 nan 0.000 0.403 78 G N 1.458 110.655 108.800 0.662 0.000 2.338 78 G HA2 0.684 4.646 3.960 0.003 0.000 0.298 78 G HA3 0.684 4.646 3.960 0.003 0.000 0.298 78 G C -0.437 174.778 174.900 0.525 0.000 1.140 78 G CA -0.319 45.017 45.100 0.393 0.000 0.860 78 G HN 1.520 nan 8.290 nan 0.000 0.470 79 F N 1.576 121.737 119.950 0.352 0.000 2.629 79 F HA 0.827 5.356 4.527 0.003 0.000 0.316 79 F C -2.701 173.231 175.800 0.220 0.000 1.081 79 F CA -3.564 54.685 58.000 0.416 0.000 0.954 79 F CB 1.480 40.880 39.000 0.667 0.000 1.337 79 F HN 0.268 nan 8.300 nan 0.000 0.474 80 P HA 0.085 nan 4.420 nan 0.000 0.276 80 P C -0.256 177.240 177.300 0.326 0.000 1.253 80 P CA -0.156 63.056 63.100 0.186 0.000 0.766 80 P CB 0.814 32.579 31.700 0.107 0.000 0.845 81 C N 4.471 123.831 119.300 0.101 0.000 2.657 81 C HA 0.239 4.701 4.460 0.003 0.000 0.420 81 C C 0.315 175.290 174.990 -0.026 0.000 1.323 81 C CA 0.489 59.514 59.018 0.012 0.000 1.894 81 C CB -1.103 26.410 27.740 -0.378 0.000 2.681 81 C HN 0.663 nan 8.230 nan 0.000 0.613 82 Q N 2.412 122.185 119.800 -0.044 0.000 2.983 82 Q HA 0.819 5.161 4.340 0.003 0.000 0.366 82 Q C -0.848 175.122 176.000 -0.049 0.000 0.772 82 Q CA -0.469 55.325 55.803 -0.014 0.000 0.857 82 Q CB 2.004 30.789 28.738 0.080 0.000 1.286 82 Q HN 1.044 nan 8.270 nan 0.000 0.489 98 G N -1.705 107.137 108.800 0.071 0.000 2.148 98 G HA2 0.489 4.451 3.960 0.003 0.000 0.120 98 G HA3 0.489 4.451 3.960 0.003 0.000 0.120 98 G C 0.501 175.433 174.900 0.054 0.000 1.034 98 G CA 1.375 46.505 45.100 0.051 0.000 0.710 98 G HN 2.273 nan 8.290 nan 0.000 0.495 99 T N -1.270 113.324 114.554 0.066 0.000 3.175 99 T HA 0.669 5.021 4.350 0.003 0.000 0.120 99 T C 0.880 175.619 174.700 0.065 0.000 0.818 99 T CA 0.872 63.013 62.100 0.067 0.000 0.721 99 T CB -0.049 68.868 68.868 0.083 0.000 1.629 99 T HN 1.077 nan 8.240 nan 0.000 0.289 100 L N -0.062 121.220 121.223 0.098 0.000 3.259 100 L HA 0.596 4.938 4.340 0.003 0.000 0.292 100 L C 0.821 177.774 176.870 0.137 0.000 1.219 100 L CA -0.004 54.901 54.840 0.108 0.000 1.035 100 L CB 0.415 42.523 42.059 0.082 0.000 1.424 100 L HN 0.558 nan 8.230 nan 0.000 0.603 101 F N -0.389 119.492 119.950 -0.115 0.000 2.500 101 F HA 0.243 4.772 4.527 0.003 0.000 0.285 101 F C 2.156 177.848 175.800 -0.180 0.000 1.088 101 F CA 1.065 58.879 58.000 -0.309 0.000 1.432 101 F CB -0.059 38.734 39.000 -0.346 0.000 1.131 101 F HN -0.042 nan 8.300 nan 0.000 0.582 102 F N 0.242 120.181 119.950 -0.018 0.000 2.772 102 F HA 0.129 4.658 4.527 0.003 0.000 0.301 102 F C 1.047 176.778 175.800 -0.115 0.000 1.250 102 F CA 1.335 59.289 58.000 -0.076 0.000 1.441 102 F CB -1.658 37.351 39.000 0.014 0.000 1.112 102 F HN 0.125 nan 8.300 nan 0.000 0.563 103 D N -1.116 119.192 120.400 -0.153 0.000 2.431 103 D HA 0.157 4.799 4.640 0.003 0.000 0.227 103 D C 2.162 178.317 176.300 -0.242 0.000 1.030 103 D CA 0.421 54.350 54.000 -0.119 0.000 0.897 103 D CB 0.345 41.142 40.800 -0.005 0.000 1.058 103 D HN 0.441 nan 8.370 nan 0.000 0.500 104 I N 1.102 121.422 120.570 -0.418 0.000 2.162 104 I HA -0.160 4.012 4.170 0.003 0.000 0.238 104 I C 2.423 178.247 176.117 -0.489 0.000 1.076 104 I CA 0.785 61.749 61.300 -0.559 0.000 1.353 104 I CB -0.234 37.239 38.000 -0.879 0.000 1.063 104 I HN -0.018 nan 8.210 nan 0.000 0.408 105 A N 1.575 124.040 122.820 -0.592 0.000 1.852 105 A HA -0.328 3.994 4.320 0.003 0.000 0.217 105 A C 2.371 179.827 177.584 -0.213 0.000 1.215 105 A CA 2.602 54.411 52.037 -0.379 0.000 0.641 105 A CB -1.107 17.717 19.000 -0.294 0.000 0.838 105 A HN 0.504 nan 8.150 nan 0.000 0.450 106 R N -0.226 120.174 120.500 -0.167 0.000 2.198 106 R HA -0.205 4.137 4.340 0.003 0.000 0.258 106 R C 1.784 178.027 176.300 -0.095 0.000 1.173 106 R CA 2.215 58.254 56.100 -0.102 0.000 0.991 106 R CB -0.540 29.710 30.300 -0.083 0.000 0.879 106 R HN 0.585 nan 8.270 nan 0.000 0.460 107 I N 0.169 120.661 120.570 -0.129 0.000 2.260 107 I HA -0.172 4.000 4.170 0.003 0.000 0.237 107 I C 2.381 178.454 176.117 -0.073 0.000 1.075 107 I CA 0.775 62.021 61.300 -0.091 0.000 1.376 107 I CB -0.436 37.496 38.000 -0.113 0.000 1.107 107 I HN 0.028 nan 8.210 nan 0.000 0.420 108 V N 1.617 121.451 119.914 -0.134 0.000 2.370 108 V HA -0.368 3.754 4.120 0.003 0.000 0.252 108 V C 3.076 179.145 176.094 -0.042 0.000 1.068 108 V CA 2.743 64.964 62.300 -0.131 0.000 1.061 108 V CB -1.451 30.198 31.823 -0.292 0.000 0.656 108 V HN 0.584 nan 8.190 nan 0.000 0.455 109 R N -0.107 120.368 120.500 -0.043 0.000 2.161 109 R HA -0.024 4.318 4.340 0.003 0.000 0.213 109 R C 2.039 178.338 176.300 -0.001 0.000 1.055 109 R CA 1.428 57.532 56.100 0.007 0.000 0.996 109 R CB -0.504 29.793 30.300 -0.004 0.000 0.901 109 R HN 0.654 nan 8.270 nan 0.000 0.456 110 E N 0.624 120.811 120.200 -0.021 0.000 2.042 110 E HA 0.004 4.356 4.350 0.003 0.000 0.189 110 E C 1.385 177.970 176.600 -0.025 0.000 0.974 110 E CA 1.077 57.464 56.400 -0.023 0.000 0.806 110 E CB 0.186 29.868 29.700 -0.030 0.000 0.769 110 E HN 0.375 nan 8.360 nan 0.000 0.451 111 K N 0.965 121.350 120.400 -0.026 0.000 2.446 111 K HA 0.067 4.389 4.320 0.003 0.000 0.203 111 K C -0.481 176.061 176.600 -0.097 0.000 1.027 111 K CA -0.163 56.093 56.287 -0.053 0.000 1.166 111 K CB 0.298 32.787 32.500 -0.019 0.000 0.869 111 K HN -0.024 nan 8.250 nan 0.000 0.504 112 K N 2.222 122.603 120.400 -0.033 0.000 4.918 112 K HA -0.169 4.153 4.320 0.003 0.000 0.303 112 K C -2.487 174.096 176.600 -0.029 0.000 0.665 112 K CA 0.489 56.789 56.287 0.021 0.000 0.792 112 K CB -0.937 31.567 32.500 0.007 0.000 2.088 112 K HN 0.312 nan 8.250 nan 0.000 0.354 113 P HA 0.149 nan 4.420 nan 0.000 0.286 113 P C 0.670 178.049 177.300 0.131 0.000 1.261 113 P CA -0.272 62.773 63.100 -0.091 0.000 0.821 113 P CB 0.989 32.602 31.700 -0.143 0.000 1.013 114 K N 1.450 121.886 120.400 0.060 0.000 2.152 114 K HA 0.018 4.340 4.320 0.003 0.000 0.206 114 K C 0.953 177.680 176.600 0.211 0.000 1.048 114 K CA 1.730 58.075 56.287 0.096 0.000 0.933 114 K CB -0.713 31.821 32.500 0.057 0.000 0.721 114 K HN 0.466 nan 8.250 nan 0.000 0.447 115 V N -0.424 119.589 119.914 0.166 0.000 2.888 115 V HA 0.490 4.611 4.120 0.003 0.000 0.309 115 V C -1.154 174.904 176.094 -0.060 0.000 1.114 115 V CA -1.143 61.184 62.300 0.045 0.000 0.940 115 V CB 2.308 34.081 31.823 -0.083 0.000 1.021 115 V HN 0.017 nan 8.190 nan 0.000 0.426 116 V N 4.415 124.196 119.914 -0.223 0.000 2.350 116 V HA 0.457 4.578 4.120 0.003 0.000 0.285 116 V C -1.042 174.945 176.094 -0.179 0.000 1.014 116 V CA -0.363 61.784 62.300 -0.256 0.000 0.831 116 V CB 1.468 33.026 31.823 -0.442 0.000 1.000 116 V HN 0.693 nan 8.190 nan 0.000 0.433 117 F N 7.257 127.008 119.950 -0.332 0.000 2.332 117 F HA 0.758 5.287 4.527 0.004 0.000 0.368 117 F C -0.259 175.357 175.800 -0.307 0.000 1.110 117 F CA -1.412 56.390 58.000 -0.330 0.000 1.087 117 F CB 1.087 39.859 39.000 -0.381 0.000 1.235 117 F HN 0.387 nan 8.300 nan 0.000 0.470 118 M N 4.245 123.860 119.600 0.024 0.000 2.690 118 M HA 0.500 4.982 4.480 0.003 0.000 0.302 118 M C -0.780 175.576 176.300 0.093 0.000 1.234 118 M CA -0.721 54.606 55.300 0.046 0.000 0.853 118 M CB 2.936 35.676 32.600 0.233 0.000 1.748 118 M HN 0.458 nan 8.290 nan 0.000 0.469 119 E N 1.077 121.321 120.200 0.073 0.000 2.430 119 E HA 0.527 4.879 4.350 0.003 0.000 0.279 119 E C -2.086 174.343 176.600 -0.287 0.000 1.003 119 E CA -0.429 55.913 56.400 -0.098 0.000 0.801 119 E CB 2.680 32.350 29.700 -0.049 0.000 1.313 119 E HN 0.830 nan 8.360 nan 0.000 0.459 120 N N -0.199 118.262 118.700 -0.398 0.000 3.364 120 N HA 0.235 4.977 4.740 0.003 0.000 0.294 120 N C -0.744 174.646 175.510 -0.200 0.000 1.562 120 N CA -0.027 52.811 53.050 -0.354 0.000 0.862 120 N CB 1.525 39.675 38.487 -0.561 0.000 1.691 120 N HN 0.344 nan 8.380 nan 0.000 0.572 121 V N 0.741 120.631 119.914 -0.040 0.000 2.999 121 V HA 0.122 4.244 4.120 0.003 0.000 0.307 121 V C 1.983 178.101 176.094 0.041 0.000 1.084 121 V CA -0.141 62.162 62.300 0.005 0.000 1.155 121 V CB 0.725 32.575 31.823 0.044 0.000 0.975 121 V HN 0.742 nan 8.190 nan 0.000 0.490 122 K N 3.638 124.048 120.400 0.016 0.000 1.990 122 K HA -0.266 4.056 4.320 0.003 0.000 0.225 122 K C 1.410 178.059 176.600 0.082 0.000 1.053 122 K CA 2.860 59.166 56.287 0.033 0.000 0.982 122 K CB -0.736 31.785 32.500 0.035 0.000 0.734 122 K HN 0.952 nan 8.250 nan 0.000 0.448 123 N N 0.550 119.297 118.700 0.078 0.000 2.668 123 N HA -0.084 4.658 4.740 0.003 0.000 0.201 123 N C 1.059 176.640 175.510 0.118 0.000 1.408 123 N CA 0.092 53.191 53.050 0.083 0.000 0.905 123 N CB -0.414 38.104 38.487 0.052 0.000 1.093 123 N HN 0.217 nan 8.380 nan 0.000 0.453 124 F N 1.390 121.341 119.950 0.003 0.000 2.171 124 F HA -0.177 4.352 4.527 0.004 0.000 0.300 124 F C 2.249 178.066 175.800 0.029 0.000 1.090 124 F CA 0.902 58.893 58.000 -0.014 0.000 1.293 124 F CB 0.037 38.985 39.000 -0.086 0.000 1.013 124 F HN 0.161 nan 8.300 nan 0.000 0.486 125 A N -0.012 122.984 122.820 0.293 0.000 1.845 125 A HA -0.198 4.124 4.320 0.003 0.000 0.215 125 A C 2.305 179.951 177.584 0.104 0.000 1.195 125 A CA 2.134 54.292 52.037 0.202 0.000 0.616 125 A CB -1.376 17.711 19.000 0.144 0.000 0.832 125 A HN 0.450 nan 8.150 nan 0.000 0.443 126 S N -0.362 115.384 115.700 0.077 0.000 2.400 126 S HA -0.164 4.308 4.470 0.003 0.000 0.232 126 S C 1.089 175.691 174.600 0.004 0.000 1.025 126 S CA 0.654 58.874 58.200 0.032 0.000 0.993 126 S CB -0.869 62.345 63.200 0.023 0.000 0.808 126 S HN 0.678 nan 8.310 nan 0.000 0.478 127 H N 3.387 122.396 119.070 -0.102 0.000 3.173 127 H HA -0.079 4.479 4.556 0.003 0.000 0.311 127 H C 0.301 175.543 175.328 -0.142 0.000 0.972 127 H CA 1.492 57.442 56.048 -0.164 0.000 1.384 127 H CB -0.266 29.303 29.762 -0.323 0.000 1.349 127 H HN 0.253 nan 8.280 nan 0.000 0.582 128 D N 3.489 123.634 120.400 -0.425 0.000 2.740 128 D HA -0.292 4.350 4.640 0.003 0.000 0.231 128 D C 0.593 176.852 176.300 -0.069 0.000 1.194 128 D CA 1.768 55.649 54.000 -0.198 0.000 0.673 128 D CB -1.910 38.860 40.800 -0.050 0.000 0.995 128 D HN 1.041 nan 8.370 nan 0.000 0.411 129 N N -1.393 117.263 118.700 -0.073 0.000 2.693 129 N HA -0.171 4.571 4.740 0.003 0.000 0.249 129 N C 1.941 177.445 175.510 -0.011 0.000 1.119 129 N CA 1.819 54.848 53.050 -0.034 0.000 0.717 129 N CB -2.098 36.371 38.487 -0.031 0.000 1.071 129 N HN 1.840 nan 8.380 nan 0.000 0.555 130 G N -1.073 107.728 108.800 0.002 0.000 2.328 130 G HA2 -0.316 3.645 3.960 0.003 0.000 0.256 130 G HA3 -0.316 3.645 3.960 0.003 0.000 0.256 130 G C 0.785 175.691 174.900 0.010 0.000 1.014 130 G CA 0.856 45.966 45.100 0.017 0.000 0.620 130 G HN 1.289 nan 8.290 nan 0.000 0.530 131 N N 0.981 119.684 118.700 0.005 0.000 2.735 131 N HA 0.108 4.849 4.740 0.003 0.000 0.200 131 N C 1.654 177.164 175.510 -0.000 0.000 1.383 131 N CA 1.485 54.536 53.050 0.002 0.000 0.939 131 N CB -0.159 38.329 38.487 0.002 0.000 1.074 131 N HN 0.631 nan 8.380 nan 0.000 0.449 132 T N -0.772 113.775 114.554 -0.012 0.000 3.151 132 T HA 0.108 4.460 4.350 0.003 0.000 0.239 132 T C 1.598 176.308 174.700 0.016 0.000 0.979 132 T CA -0.323 61.736 62.100 -0.069 0.000 1.194 132 T CB 0.003 68.710 68.868 -0.267 0.000 0.982 132 T HN -0.005 nan 8.240 nan 0.000 0.428 133 L N 2.296 123.577 121.223 0.097 0.000 2.012 133 L HA 0.021 4.363 4.340 0.003 0.000 0.210 133 L C 2.337 179.196 176.870 -0.018 0.000 1.073 133 L CA 1.873 56.830 54.840 0.195 0.000 0.748 133 L CB -0.966 41.203 42.059 0.184 0.000 0.891 133 L HN 0.294 nan 8.230 nan 0.000 0.431 134 E N -0.728 119.454 120.200 -0.030 0.000 2.055 134 E HA -0.269 4.083 4.350 0.003 0.000 0.209 134 E C 2.074 178.642 176.600 -0.052 0.000 1.036 134 E CA 2.678 59.042 56.400 -0.059 0.000 0.849 134 E CB -0.199 29.486 29.700 -0.025 0.000 0.767 134 E HN 0.353 nan 8.360 nan 0.000 0.461 135 V N 0.727 120.629 119.914 -0.020 0.000 2.220 135 V HA -0.338 3.784 4.120 0.003 0.000 0.250 135 V C 2.559 178.664 176.094 0.018 0.000 1.056 135 V CA 1.998 64.300 62.300 0.003 0.000 1.016 135 V CB -0.808 31.015 31.823 -0.000 0.000 0.639 135 V HN 0.197 nan 8.190 nan 0.000 0.446 136 V N -0.109 119.779 119.914 -0.043 0.000 2.222 136 V HA -0.435 3.687 4.120 0.003 0.000 0.252 136 V C 2.428 178.628 176.094 0.176 0.000 1.060 136 V CA 2.821 65.117 62.300 -0.007 0.000 1.027 136 V CB -0.775 31.003 31.823 -0.076 0.000 0.644 136 V HN 0.639 nan 8.190 nan 0.000 0.448 137 K N -0.069 120.245 120.400 -0.143 0.000 1.998 137 K HA -0.323 3.999 4.320 0.003 0.000 0.228 137 K C 2.002 178.638 176.600 0.059 0.000 1.053 137 K CA 2.524 58.600 56.287 -0.353 0.000 0.988 137 K CB -0.438 31.683 32.500 -0.632 0.000 0.735 137 K HN 0.521 nan 8.250 nan 0.000 0.448 138 N N 0.150 118.859 118.700 0.016 0.000 2.021 138 N HA -0.178 4.564 4.740 0.003 0.000 0.198 138 N C 1.857 177.443 175.510 0.125 0.000 1.041 138 N CA 2.372 55.462 53.050 0.067 0.000 0.862 138 N CB -1.272 37.239 38.487 0.040 0.000 1.048 138 N HN 0.426 nan 8.380 nan 0.000 0.427 139 T N 1.295 115.942 114.554 0.155 0.000 2.721 139 T HA -0.148 4.204 4.350 0.003 0.000 0.268 139 T C 1.909 176.722 174.700 0.190 0.000 1.038 139 T CA 1.210 63.419 62.100 0.181 0.000 1.145 139 T CB -0.090 68.947 68.868 0.281 0.000 0.858 139 T HN 0.085 nan 8.240 nan 0.000 0.459 140 M N 1.719 121.475 119.600 0.259 0.000 2.098 140 M HA 0.044 4.526 4.480 0.003 0.000 0.262 140 M C 2.179 178.638 176.300 0.265 0.000 1.072 140 M CA 0.977 56.425 55.300 0.247 0.000 1.133 140 M CB -1.427 31.405 32.600 0.387 0.000 1.344 140 M HN 0.184 nan 8.290 nan 0.000 0.414 141 N N 0.465 119.316 118.700 0.251 0.000 2.037 141 N HA -0.235 4.506 4.740 0.003 0.000 0.196 141 N C 1.694 177.303 175.510 0.165 0.000 1.034 141 N CA 1.625 54.794 53.050 0.197 0.000 0.861 141 N CB -0.553 38.015 38.487 0.135 0.000 1.039 141 N HN 0.413 nan 8.380 nan 0.000 0.427 142 E N 0.700 120.983 120.200 0.138 0.000 2.169 142 E HA -0.110 4.242 4.350 0.003 0.000 0.202 142 E C 1.584 178.258 176.600 0.123 0.000 1.016 142 E CA 0.774 57.238 56.400 0.108 0.000 0.817 142 E CB -0.090 29.666 29.700 0.095 0.000 0.736 142 E HN 0.287 nan 8.360 nan 0.000 0.462 143 L N 0.044 121.376 121.223 0.183 0.000 2.610 143 L HA -0.039 4.303 4.340 0.003 0.000 0.232 143 L C 0.420 177.469 176.870 0.299 0.000 1.149 143 L CA 0.537 55.523 54.840 0.244 0.000 0.872 143 L CB -0.067 42.139 42.059 0.245 0.000 0.992 143 L HN 0.273 nan 8.230 nan 0.000 0.447 144 D N -1.569 118.943 120.400 0.187 0.000 3.102 144 D HA -0.201 4.441 4.640 0.003 0.000 0.210 144 D C -0.593 175.653 176.300 -0.091 0.000 1.077 144 D CA 0.708 54.712 54.000 0.007 0.000 0.969 144 D CB -1.149 39.576 40.800 -0.125 0.000 1.084 144 D HN 0.196 nan 8.370 nan 0.000 0.432 145 Y N 0.580 120.905 120.300 0.042 0.000 2.420 145 Y HA 0.542 5.094 4.550 0.003 0.000 0.334 145 Y C 1.284 177.219 175.900 0.059 0.000 1.094 145 Y CA -0.472 57.652 58.100 0.040 0.000 1.126 145 Y CB 1.466 39.923 38.460 -0.004 0.000 1.217 145 Y HN -0.065 nan 8.280 nan 0.000 0.462 146 S N 1.272 117.093 115.700 0.202 0.000 2.608 146 S HA 0.442 4.914 4.470 0.003 0.000 0.261 146 S C -0.943 173.675 174.600 0.031 0.000 1.314 146 S CA -0.580 57.683 58.200 0.104 0.000 0.992 146 S CB 0.660 63.938 63.200 0.130 0.000 0.935 146 S HN 0.537 nan 8.310 nan 0.000 0.564 147 F N 1.477 121.282 119.950 -0.241 0.000 2.496 147 F HA 0.357 4.886 4.527 0.004 0.000 0.341 147 F C -0.439 175.163 175.800 -0.331 0.000 1.134 147 F CA -0.576 57.307 58.000 -0.195 0.000 0.968 147 F CB 1.056 40.033 39.000 -0.038 0.000 1.205 147 F HN 0.641 nan 8.300 nan 0.000 0.436 148 H N 5.253 124.296 119.070 -0.045 0.000 2.595 148 H HA 0.704 5.263 4.556 0.004 0.000 0.313 148 H C -0.923 174.635 175.328 0.384 0.000 1.023 148 H CA -0.626 55.520 56.048 0.163 0.000 1.218 148 H CB 1.490 31.146 29.762 -0.177 0.000 1.403 148 H HN 0.669 nan 8.280 nan 0.000 0.477 149 A N 3.837 127.130 122.820 0.788 0.000 2.414 149 A HA 0.497 4.819 4.320 0.003 0.000 0.286 149 A C -0.545 177.265 177.584 0.376 0.000 1.073 149 A CA -0.748 51.688 52.037 0.665 0.000 0.727 149 A CB 1.817 21.260 19.000 0.739 0.000 1.215 149 A HN 0.595 nan 8.150 nan 0.000 0.430 150 K N 1.570 121.914 120.400 -0.092 0.000 2.444 150 K HA 0.746 5.068 4.320 0.003 0.000 0.252 150 K C -1.661 174.838 176.600 -0.169 0.000 0.993 150 K CA -0.595 55.512 56.287 -0.301 0.000 0.847 150 K CB 2.417 34.398 32.500 -0.864 0.000 1.340 150 K HN 0.425 nan 8.250 nan 0.000 0.446 151 V N 4.107 123.990 119.914 -0.052 0.000 2.347 151 V HA 0.350 4.472 4.120 0.003 0.000 0.280 151 V C -0.409 175.760 176.094 0.125 0.000 1.021 151 V CA -0.725 61.603 62.300 0.047 0.000 0.847 151 V CB 1.113 32.961 31.823 0.041 0.000 0.990 151 V HN 0.532 nan 8.190 nan 0.000 0.444 152 L N 4.676 126.092 121.223 0.323 0.000 2.296 152 L HA 0.525 4.867 4.340 0.003 0.000 0.286 152 L C 0.103 177.227 176.870 0.423 0.000 1.023 152 L CA -0.537 54.548 54.840 0.408 0.000 0.812 152 L CB 1.594 43.854 42.059 0.336 0.000 1.223 152 L HN 0.505 nan 8.230 nan 0.000 0.421 153 N N 1.800 120.680 118.700 0.300 0.000 2.401 153 N HA 0.172 4.914 4.740 0.003 0.000 0.255 153 N C 0.811 176.444 175.510 0.206 0.000 1.110 153 N CA 0.068 53.220 53.050 0.171 0.000 0.949 153 N CB 1.926 40.433 38.487 0.033 0.000 1.110 153 N HN 0.777 nan 8.380 nan 0.000 0.490 154 A N 3.869 126.835 122.820 0.244 0.000 1.958 154 A HA -0.229 4.093 4.320 0.003 0.000 0.221 154 A C 2.069 179.704 177.584 0.084 0.000 1.178 154 A CA 1.604 53.789 52.037 0.248 0.000 0.642 154 A CB -0.665 18.446 19.000 0.185 0.000 0.816 154 A HN 0.794 nan 8.150 nan 0.000 0.453 155 L N -2.594 118.626 121.223 -0.004 0.000 2.349 155 L HA -0.086 4.256 4.340 0.003 0.000 0.220 155 L C 1.125 177.838 176.870 -0.262 0.000 1.130 155 L CA 2.391 57.171 54.840 -0.100 0.000 0.791 155 L CB -0.456 41.562 42.059 -0.069 0.000 0.918 155 L HN 0.132 nan 8.230 nan 0.000 0.444 156 D N -1.269 118.896 120.400 -0.393 0.000 2.328 156 D HA 0.063 4.705 4.640 0.003 0.000 0.221 156 D C -0.163 175.354 176.300 -1.305 0.000 1.072 156 D CA 0.399 53.933 54.000 -0.777 0.000 0.850 156 D CB 0.200 40.533 40.800 -0.778 0.000 0.922 156 D HN 0.569 nan 8.370 nan 0.000 0.516 157 Y N -0.983 119.094 120.300 -0.373 0.000 2.578 157 Y HA 0.328 4.879 4.550 0.002 0.000 0.317 157 Y C 1.461 177.334 175.900 -0.045 0.000 0.940 157 Y CA -0.497 57.439 58.100 -0.273 0.000 1.174 157 Y CB 1.200 39.760 38.460 0.167 0.000 1.198 157 Y HN -0.059 nan 8.280 nan 0.000 0.597 158 G N 0.548 109.126 108.800 -0.369 0.000 2.184 158 G HA2 -0.266 3.695 3.960 0.003 0.000 0.264 158 G HA3 -0.266 3.695 3.960 0.003 0.000 0.264 158 G C -0.141 174.757 174.900 -0.002 0.000 0.975 158 G CA -0.050 45.045 45.100 -0.007 0.000 0.642 158 G HN 0.277 nan 8.290 nan 0.000 0.536 159 I N 1.960 122.521 120.570 -0.016 0.000 2.339 159 I HA 0.302 4.474 4.170 0.003 0.000 0.290 159 I C -1.963 174.121 176.117 -0.054 0.000 0.994 159 I CA -2.820 58.477 61.300 -0.004 0.000 1.191 159 I CB 1.558 39.596 38.000 0.063 0.000 1.343 159 I HN -0.139 nan 8.210 nan 0.000 0.458 160 P HA 0.097 nan 4.420 nan 0.000 0.235 160 P C -0.487 176.805 177.300 -0.014 0.000 1.765 160 P CA 0.116 63.189 63.100 -0.045 0.000 1.034 160 P CB 0.099 31.780 31.700 -0.032 0.000 1.984 161 Q N 1.416 121.210 119.800 -0.010 0.000 2.296 161 Q HA 0.157 4.499 4.340 0.003 0.000 0.254 161 Q C -0.699 175.302 176.000 0.001 0.000 0.936 161 Q CA -0.706 55.094 55.803 -0.005 0.000 0.834 161 Q CB 1.825 30.565 28.738 0.003 0.000 1.340 161 Q HN 0.018 nan 8.270 nan 0.000 0.428 162 K N 4.536 124.929 120.400 -0.012 0.000 2.165 162 K HA 0.092 4.414 4.320 0.003 0.000 0.270 162 K C -1.015 175.591 176.600 0.011 0.000 1.091 162 K CA 0.313 56.595 56.287 -0.008 0.000 1.019 162 K CB 0.161 32.642 32.500 -0.031 0.000 1.101 162 K HN 0.610 nan 8.250 nan 0.000 0.397 163 R N 3.954 124.474 120.500 0.034 0.000 2.518 163 R HA 0.165 4.507 4.340 0.003 0.000 0.296 163 R C -1.121 175.222 176.300 0.073 0.000 1.080 163 R CA -0.465 55.667 56.100 0.053 0.000 0.922 163 R CB 1.031 31.369 30.300 0.063 0.000 1.184 163 R HN 0.476 nan 8.270 nan 0.000 0.445 164 E N 3.735 123.970 120.200 0.058 0.000 2.216 164 E HA 0.376 4.728 4.350 0.003 0.000 0.279 164 E C -0.523 176.090 176.600 0.022 0.000 0.997 164 E CA -0.853 55.585 56.400 0.063 0.000 0.817 164 E CB 1.628 31.358 29.700 0.052 0.000 1.096 164 E HN 0.301 nan 8.360 nan 0.000 0.393 165 R N 1.656 122.153 120.500 -0.006 0.000 2.771 165 R HA 0.486 4.828 4.340 0.003 0.000 0.274 165 R C -0.552 175.532 176.300 -0.359 0.000 0.987 165 R CA -0.873 55.088 56.100 -0.231 0.000 0.908 165 R CB 1.691 31.741 30.300 -0.417 0.000 1.213 165 R HN 0.583 nan 8.270 nan 0.000 0.468 166 I N 2.337 122.663 120.570 -0.407 0.000 2.353 166 I HA 0.353 4.525 4.170 0.003 0.000 0.293 166 I C -1.023 174.823 176.117 -0.451 0.000 0.992 166 I CA -0.658 60.474 61.300 -0.280 0.000 1.268 166 I CB 0.644 38.558 38.000 -0.143 0.000 1.387 166 I HN 0.479 nan 8.210 nan 0.000 0.478 167 Y N 6.860 127.185 120.300 0.041 0.000 2.350 167 Y HA 0.488 5.041 4.550 0.005 0.000 0.338 167 Y C -0.327 175.732 175.900 0.265 0.000 0.961 167 Y CA -0.775 57.426 58.100 0.170 0.000 1.100 167 Y CB 1.950 40.570 38.460 0.267 0.000 1.179 167 Y HN 0.402 nan 8.280 nan 0.000 0.454 168 M N 5.407 125.219 119.600 0.354 0.000 2.311 168 M HA 0.565 5.047 4.480 0.003 0.000 0.325 168 M C -1.445 174.886 176.300 0.051 0.000 1.061 168 M CA -0.545 54.827 55.300 0.120 0.000 0.957 168 M CB 1.645 34.193 32.600 -0.086 0.000 1.646 168 M HN 0.359 nan 8.290 nan 0.000 0.434 169 I N 3.156 123.602 120.570 -0.206 0.000 2.447 169 I HA 0.472 4.644 4.170 0.003 0.000 0.287 169 I C -0.970 174.731 176.117 -0.693 0.000 1.023 169 I CA -0.888 60.085 61.300 -0.544 0.000 1.083 169 I CB 1.170 38.618 38.000 -0.921 0.000 1.245 169 I HN 0.743 nan 8.210 nan 0.000 0.434 170 C N 5.201 124.068 119.300 -0.720 0.000 2.432 170 C HA 0.718 5.180 4.460 0.003 0.000 0.334 170 C C -0.308 174.484 174.990 -0.330 0.000 1.155 170 C CA -0.938 57.794 59.018 -0.477 0.000 1.335 170 C CB -0.128 27.407 27.740 -0.342 0.000 1.964 170 C HN 0.510 nan 8.230 nan 0.000 0.444 171 F N 0.710 120.722 119.950 0.104 0.000 2.399 171 F HA 0.621 5.150 4.527 0.003 0.000 0.328 171 F C 0.984 176.809 175.800 0.041 0.000 1.084 171 F CA -0.784 57.277 58.000 0.101 0.000 1.053 171 F CB 0.839 39.832 39.000 -0.010 0.000 1.209 171 F HN 0.565 nan 8.300 nan 0.000 0.502 172 R N 1.420 121.905 120.500 -0.024 0.000 2.537 172 R HA 0.043 4.385 4.340 0.003 0.000 0.280 172 R C 1.132 177.303 176.300 -0.215 0.000 1.058 172 R CA -0.144 55.615 56.100 -0.569 0.000 1.057 172 R CB 0.260 30.290 30.300 -0.450 0.000 0.973 172 R HN 0.610 nan 8.270 nan 0.000 0.438 173 N N 2.319 120.881 118.700 -0.229 0.000 2.417 173 N HA -0.171 4.571 4.740 0.003 0.000 0.187 173 N C 0.194 175.656 175.510 -0.080 0.000 1.027 173 N CA 1.102 54.097 53.050 -0.092 0.000 0.891 173 N CB 0.057 38.499 38.487 -0.075 0.000 0.956 173 N HN 0.558 nan 8.380 nan 0.000 0.442 174 D N 0.716 121.049 120.400 -0.111 0.000 2.077 174 D HA -0.049 4.593 4.640 0.003 0.000 0.196 174 D C 1.902 178.158 176.300 -0.074 0.000 0.986 174 D CA 0.541 54.489 54.000 -0.087 0.000 0.829 174 D CB -0.504 40.239 40.800 -0.095 0.000 0.983 174 D HN 0.230 nan 8.370 nan 0.000 0.453 175 L N 1.079 122.259 121.223 -0.072 0.000 2.661 175 L HA -0.118 4.223 4.340 0.003 0.000 0.236 175 L C 0.901 177.710 176.870 -0.103 0.000 1.176 175 L CA 0.363 55.157 54.840 -0.077 0.000 0.836 175 L CB -1.223 40.806 42.059 -0.051 0.000 0.960 175 L HN 0.243 nan 8.230 nan 0.000 0.455 176 N N 1.429 120.081 118.700 -0.079 0.000 2.693 176 N HA -0.232 4.510 4.740 0.003 0.000 0.255 176 N C 0.036 175.478 175.510 -0.113 0.000 0.975 176 N CA -0.082 52.925 53.050 -0.071 0.000 0.792 176 N CB -0.297 38.155 38.487 -0.058 0.000 0.931 176 N HN 0.238 nan 8.380 nan 0.000 0.541 177 I N 1.911 122.349 120.570 -0.220 0.000 2.517 177 I HA -0.048 4.124 4.170 0.003 0.000 0.285 177 I C 1.450 177.418 176.117 -0.247 0.000 1.106 177 I CA 0.517 61.598 61.300 -0.365 0.000 1.402 177 I CB 1.473 38.916 38.000 -0.928 0.000 1.399 177 I HN 0.356 nan 8.210 nan 0.000 0.535 178 Q N 5.073 124.799 119.800 -0.124 0.000 2.422 178 Q HA 0.032 4.374 4.340 0.003 0.000 0.255 178 Q C 1.251 177.225 176.000 -0.043 0.000 0.864 178 Q CA 0.355 56.140 55.803 -0.031 0.000 0.968 178 Q CB -0.207 28.538 28.738 0.012 0.000 1.130 178 Q HN 0.728 nan 8.270 nan 0.000 0.556 179 N N 0.524 119.185 118.700 -0.064 0.000 2.635 179 N HA -0.099 4.642 4.740 0.003 0.000 0.191 179 N C 0.195 175.619 175.510 -0.143 0.000 1.155 179 N CA -0.121 52.872 53.050 -0.095 0.000 0.927 179 N CB -0.301 38.123 38.487 -0.105 0.000 0.976 179 N HN 0.011 nan 8.380 nan 0.000 0.448 180 F N 3.168 122.939 119.950 -0.299 0.000 2.538 180 F HA -0.008 4.522 4.527 0.004 0.000 0.371 180 F C 0.268 175.880 175.800 -0.314 0.000 1.087 180 F CA -0.241 57.568 58.000 -0.319 0.000 1.250 180 F CB 0.627 39.418 39.000 -0.348 0.000 1.110 180 F HN 0.136 nan 8.300 nan 0.000 0.570 181 Q N 6.249 125.345 119.800 -1.173 0.000 2.315 181 Q HA 0.331 4.673 4.340 0.003 0.000 0.273 181 Q C -1.727 173.759 176.000 -0.857 0.000 1.053 181 Q CA -0.837 54.530 55.803 -0.728 0.000 0.817 181 Q CB 1.423 29.958 28.738 -0.338 0.000 1.326 181 Q HN 0.600 nan 8.270 nan 0.000 0.423 182 F N 3.249 123.031 119.950 -0.280 0.000 2.518 182 F HA 0.217 4.746 4.527 0.003 0.000 0.359 182 F C -1.410 174.303 175.800 -0.146 0.000 1.118 182 F CA -1.062 56.862 58.000 -0.127 0.000 1.287 182 F CB 0.329 39.374 39.000 0.074 0.000 1.132 182 F HN 0.448 nan 8.300 nan 0.000 0.587 183 P HA -0.110 nan 4.420 nan 0.000 0.269 183 P C -0.985 176.380 177.300 0.108 0.000 1.200 183 P CA -0.053 63.019 63.100 -0.046 0.000 0.779 183 P CB 0.537 32.095 31.700 -0.237 0.000 0.841 184 K N 2.696 123.152 120.400 0.094 0.000 2.234 184 K HA 0.385 4.706 4.320 0.003 0.000 0.277 184 K C -2.251 174.527 176.600 0.297 0.000 1.038 184 K CA -2.015 54.363 56.287 0.152 0.000 0.888 184 K CB -0.081 32.450 32.500 0.052 0.000 1.091 184 K HN 0.273 nan 8.250 nan 0.000 0.467 185 P HA 0.192 nan 4.420 nan 0.000 0.274 185 P C -1.051 176.316 177.300 0.113 0.000 1.237 185 P CA -0.232 62.849 63.100 -0.033 0.000 0.793 185 P CB 0.383 31.873 31.700 -0.350 0.000 0.977 186 F N -2.507 117.326 119.950 -0.196 0.000 2.849 186 F HA 0.593 5.124 4.527 0.007 0.000 0.341 186 F C 0.116 175.841 175.800 -0.124 0.000 1.185 186 F CA -1.543 56.383 58.000 -0.124 0.000 1.007 186 F CB 0.748 39.691 39.000 -0.096 0.000 1.454 186 F HN 0.152 nan 8.300 nan 0.000 0.518 187 E N 1.146 121.379 120.200 0.055 0.000 2.373 187 E HA 0.224 4.576 4.350 0.003 0.000 0.267 187 E C -1.398 175.106 176.600 -0.160 0.000 1.032 187 E CA -0.639 55.728 56.400 -0.055 0.000 0.889 187 E CB 1.353 31.071 29.700 0.030 0.000 0.984 187 E HN 0.586 nan 8.360 nan 0.000 0.425 188 L N 4.948 126.027 121.223 -0.239 0.000 2.262 188 L HA 0.328 4.670 4.340 0.003 0.000 0.288 188 L C -0.959 175.694 176.870 -0.363 0.000 1.035 188 L CA -0.149 54.492 54.840 -0.333 0.000 0.820 188 L CB 0.647 42.487 42.059 -0.366 0.000 1.204 188 L HN 0.359 nan 8.230 nan 0.000 0.424 189 N N 2.854 121.370 118.700 -0.306 0.000 2.541 189 N HA 0.313 5.055 4.740 0.003 0.000 0.297 189 N C -1.092 174.176 175.510 -0.404 0.000 1.503 189 N CA -0.088 52.766 53.050 -0.328 0.000 0.919 189 N CB 0.859 39.299 38.487 -0.079 0.000 1.305 189 N HN 0.629 nan 8.380 nan 0.000 0.501 190 T N 0.254 114.406 114.554 -0.670 0.000 2.949 190 T HA 0.484 4.836 4.350 0.003 0.000 0.300 190 T C -0.919 173.410 174.700 -0.619 0.000 0.988 190 T CA -0.294 61.547 62.100 -0.432 0.000 0.993 190 T CB 0.737 69.481 68.868 -0.207 0.000 0.984 190 T HN -0.052 nan 8.240 nan 0.000 0.442 191 F N 0.916 120.853 119.950 -0.022 0.000 2.598 191 F HA 0.434 4.963 4.527 0.004 0.000 0.327 191 F C 1.617 177.386 175.800 -0.053 0.000 1.057 191 F CA -1.201 56.778 58.000 -0.035 0.000 0.957 191 F CB 0.985 39.969 39.000 -0.026 0.000 1.278 191 F HN 0.233 nan 8.300 nan 0.000 0.484 192 V N 1.050 121.057 119.914 0.155 0.000 2.317 192 V HA -0.361 3.761 4.120 0.003 0.000 0.251 192 V C 1.983 178.066 176.094 -0.018 0.000 1.065 192 V CA 2.384 64.677 62.300 -0.012 0.000 1.049 192 V CB -1.011 30.751 31.823 -0.102 0.000 0.651 192 V HN 0.745 nan 8.190 nan 0.000 0.450 193 K N 0.769 121.191 120.400 0.037 0.000 2.001 193 K HA -0.243 4.079 4.320 0.003 0.000 0.214 193 K C 1.757 178.366 176.600 0.014 0.000 1.050 193 K CA 2.053 58.351 56.287 0.018 0.000 0.934 193 K CB -0.808 31.714 32.500 0.037 0.000 0.718 193 K HN 0.537 nan 8.250 nan 0.000 0.443 194 D N 1.259 121.685 120.400 0.044 0.000 2.190 194 D HA -0.178 4.464 4.640 0.003 0.000 0.200 194 D C 1.969 178.264 176.300 -0.007 0.000 0.992 194 D CA 1.194 55.208 54.000 0.023 0.000 0.854 194 D CB -0.118 40.702 40.800 0.032 0.000 0.936 194 D HN 0.270 nan 8.370 nan 0.000 0.462 195 L N 0.511 121.718 121.223 -0.026 0.000 2.307 195 L HA 0.103 4.445 4.340 0.003 0.000 0.211 195 L C 1.347 178.178 176.870 -0.066 0.000 1.099 195 L CA 0.026 54.836 54.840 -0.050 0.000 0.816 195 L CB -0.180 41.839 42.059 -0.067 0.000 0.952 195 L HN -0.032 nan 8.230 nan 0.000 0.455 196 L N 0.928 122.110 121.223 -0.069 0.000 2.517 196 L HA -0.089 4.253 4.340 0.003 0.000 0.294 196 L C 0.266 177.107 176.870 -0.049 0.000 1.264 196 L CA 0.270 55.067 54.840 -0.071 0.000 0.839 196 L CB 0.173 42.193 42.059 -0.063 0.000 1.098 196 L HN 0.080 nan 8.230 nan 0.000 0.525 197 L N 1.996 123.195 121.223 -0.041 0.000 2.431 197 L HA 0.355 4.697 4.340 0.003 0.000 0.260 197 L C -1.898 174.970 176.870 -0.004 0.000 1.098 197 L CA -1.825 52.999 54.840 -0.026 0.000 0.800 197 L CB 0.629 42.674 42.059 -0.023 0.000 1.210 197 L HN 0.417 nan 8.230 nan 0.000 0.465 198 P HA -0.057 nan 4.420 nan 0.000 0.260 198 P C -0.064 177.248 177.300 0.020 0.000 1.185 198 P CA 0.146 63.254 63.100 0.013 0.000 0.763 198 P CB 0.337 32.048 31.700 0.018 0.000 0.776 199 D N 1.778 122.186 120.400 0.013 0.000 2.239 199 D HA -0.166 4.476 4.640 0.003 0.000 0.202 199 D C 1.605 177.919 176.300 0.022 0.000 0.993 199 D CA 1.863 55.870 54.000 0.013 0.000 0.874 199 D CB 0.098 40.904 40.800 0.009 0.000 0.922 199 D HN 0.419 nan 8.370 nan 0.000 0.464 200 S N -0.345 115.372 115.700 0.029 0.000 2.345 200 S HA -0.088 4.384 4.470 0.003 0.000 0.219 200 S C 1.799 176.436 174.600 0.062 0.000 1.031 200 S CA 1.260 59.483 58.200 0.039 0.000 0.984 200 S CB -0.647 62.573 63.200 0.034 0.000 0.874 200 S HN 0.304 nan 8.310 nan 0.000 0.451 201 E N 1.090 121.333 120.200 0.072 0.000 2.528 201 E HA 0.478 4.830 4.350 0.003 0.000 0.237 201 E C 1.045 177.740 176.600 0.158 0.000 1.408 201 E CA 0.385 56.856 56.400 0.119 0.000 1.571 201 E CB -1.042 nan 29.700 nan 0.000 1.395 201 E HN 1.085 nan 8.360 nan 0.000 0.438 202 V N -6.838 113.130 119.914 0.089 0.000 3.213 202 V HA 0.323 4.445 4.120 0.003 0.000 0.260 202 V C 2.215 178.208 176.094 -0.169 0.000 1.663 202 V CA 1.009 63.281 62.300 -0.046 0.000 1.026 202 V CB -0.092 31.719 31.823 -0.020 0.000 0.874 202 V HN 0.436 nan 8.190 nan 0.000 0.410 203 E N 2.504 122.689 120.200 -0.026 0.000 2.196 203 E HA -0.446 3.906 4.350 0.003 0.000 0.222 203 E C 1.752 178.332 176.600 -0.033 0.000 1.072 203 E CA 3.247 59.643 56.400 -0.008 0.000 0.902 203 E CB -1.860 27.867 29.700 0.045 0.000 0.780 203 E HN 1.255 nan 8.360 nan 0.000 0.467 204 H N -0.731 118.348 119.070 0.015 0.000 2.566 204 H HA 0.191 4.749 4.556 0.003 0.000 0.285 204 H C 1.635 176.969 175.328 0.011 0.000 1.041 204 H CA 1.186 57.238 56.048 0.007 0.000 1.207 204 H CB -0.018 29.738 29.762 -0.010 0.000 1.353 204 H HN 0.379 nan 8.280 nan 0.000 0.604 205 L N 0.359 121.328 121.223 -0.425 0.000 2.817 205 L HA 0.265 4.607 4.340 0.003 0.000 0.248 205 L C 0.201 177.038 176.870 -0.054 0.000 1.133 205 L CA -0.035 54.647 54.840 -0.264 0.000 0.935 205 L CB 0.564 42.406 42.059 -0.361 0.000 1.266 205 L HN 0.182 nan 8.230 nan 0.000 0.535 206 V N 1.008 120.898 119.914 -0.040 0.000 3.237 206 V HA 0.079 4.201 4.120 0.003 0.000 0.305 206 V C -0.012 176.128 176.094 0.078 0.000 1.096 206 V CA 0.207 62.522 62.300 0.025 0.000 1.130 206 V CB 1.818 33.650 31.823 0.014 0.000 1.048 206 V HN 0.029 nan 8.190 nan 0.000 0.484 207 I N 1.704 122.345 120.570 0.119 0.000 2.571 207 I HA 0.346 4.518 4.170 0.003 0.000 0.289 207 I C -0.921 175.257 176.117 0.102 0.000 1.115 207 I CA -0.192 61.189 61.300 0.135 0.000 1.045 207 I CB 1.976 40.127 38.000 0.252 0.000 1.238 207 I HN 0.520 nan 8.210 nan 0.000 0.424 208 D N 6.067 126.502 120.400 0.058 0.000 2.198 208 D HA 0.590 5.231 4.640 0.003 0.000 0.245 208 D C -0.728 175.584 176.300 0.021 0.000 1.079 208 D CA -0.230 53.793 54.000 0.038 0.000 0.854 208 D CB 1.200 42.015 40.800 0.025 0.000 1.148 208 D HN 0.361 nan 8.370 nan 0.000 0.456 209 R N 1.787 122.297 120.500 0.016 0.000 2.536 209 R HA 0.357 4.699 4.340 0.003 0.000 0.269 209 R C 0.709 177.005 176.300 -0.007 0.000 1.113 209 R CA -0.471 55.625 56.100 -0.006 0.000 0.948 209 R CB 1.343 31.626 30.300 -0.029 0.000 1.237 209 R HN 0.318 nan 8.270 nan 0.000 0.441 210 K N 1.360 121.751 120.400 -0.014 0.000 2.147 210 K HA -0.159 4.163 4.320 0.003 0.000 0.205 210 K C 1.005 177.595 176.600 -0.017 0.000 1.049 210 K CA 2.195 58.474 56.287 -0.013 0.000 0.936 210 K CB -0.521 nan 32.500 nan 0.000 0.722 210 K HN 0.748 nan 8.250 nan 0.000 0.446 211 D N -0.343 120.042 120.400 -0.025 0.000 2.317 211 D HA -0.029 4.613 4.640 0.003 0.000 0.211 211 D C 0.889 177.173 176.300 -0.026 0.000 0.966 211 D CA -0.260 53.722 54.000 -0.030 0.000 0.876 211 D CB -0.825 39.950 40.800 -0.042 0.000 0.927 211 D HN 0.444 nan 8.370 nan 0.000 0.519 212 L N 1.328 122.542 121.223 -0.014 0.000 2.667 212 L HA -0.015 4.327 4.340 0.003 0.000 0.278 212 L C -0.830 176.030 176.870 -0.016 0.000 1.217 212 L CA 0.189 55.028 54.840 -0.001 0.000 0.935 212 L CB 0.305 42.377 42.059 0.021 0.000 1.193 212 L HN -0.185 nan 8.230 nan 0.000 0.493 213 V N 6.314 126.211 119.914 -0.028 0.000 2.735 213 V HA 0.336 4.458 4.120 0.003 0.000 0.310 213 V C 0.038 176.102 176.094 -0.050 0.000 1.061 213 V CA -0.785 61.493 62.300 -0.037 0.000 0.913 213 V CB 1.911 33.709 31.823 -0.041 0.000 1.005 213 V HN 0.660 nan 8.190 nan 0.000 0.428 214 M N 3.612 123.183 119.600 -0.047 0.000 2.261 214 M HA 0.230 4.712 4.480 0.003 0.000 0.349 214 M C 1.257 177.521 176.300 -0.061 0.000 1.305 214 M CA -0.288 54.978 55.300 -0.056 0.000 1.240 214 M CB 0.415 32.987 32.600 -0.045 0.000 1.394 214 M HN 0.905 nan 8.290 nan 0.000 0.438 215 T N 0.003 114.510 114.554 -0.080 0.000 3.067 215 T HA 0.175 4.527 4.350 0.003 0.000 0.261 215 T C 0.620 175.278 174.700 -0.071 0.000 1.110 215 T CA 0.497 62.551 62.100 -0.078 0.000 1.113 215 T CB 0.123 68.931 68.868 -0.101 0.000 0.917 215 T HN 0.485 nan 8.240 nan 0.000 0.499 216 N N 0.153 118.809 118.700 -0.073 0.000 2.484 216 N HA 0.479 5.221 4.740 0.003 0.000 0.269 216 N C -0.463 175.015 175.510 -0.055 0.000 1.237 216 N CA -0.296 52.718 53.050 -0.061 0.000 0.838 216 N CB 1.567 40.014 38.487 -0.066 0.000 1.593 216 N HN 0.481 nan 8.380 nan 0.000 0.485 217 Q N 0.133 119.906 119.800 -0.044 0.000 2.631 217 Q HA 0.200 4.542 4.340 0.003 0.000 0.210 217 Q C -0.004 175.971 176.000 -0.042 0.000 1.094 217 Q CA 0.243 56.023 55.803 -0.039 0.000 1.055 217 Q CB 0.070 28.788 28.738 -0.033 0.000 1.261 217 Q HN 0.633 nan 8.270 nan 0.000 0.615 218 E N 0.753 120.930 120.200 -0.038 0.000 2.035 218 E HA 0.381 4.733 4.350 0.003 0.000 0.271 218 E C 0.067 176.642 176.600 -0.042 0.000 0.953 218 E CA -0.584 55.792 56.400 -0.039 0.000 0.777 218 E CB -0.492 29.187 29.700 -0.035 0.000 1.104 218 E HN 0.652 nan 8.360 nan 0.000 0.408 219 I N 1.453 121.995 120.570 -0.048 0.000 2.948 219 I HA -0.057 4.115 4.170 0.003 0.000 0.303 219 I C 0.597 176.678 176.117 -0.060 0.000 1.224 219 I CA 0.140 61.407 61.300 -0.055 0.000 1.442 219 I CB 0.789 38.746 38.000 -0.071 0.000 1.328 219 I HN 0.478 nan 8.210 nan 0.000 0.578 220 E N 2.543 122.710 120.200 -0.055 0.000 2.250 220 E HA -0.024 4.328 4.350 0.003 0.000 0.192 220 E C 0.474 177.031 176.600 -0.072 0.000 0.986 220 E CA 0.592 56.961 56.400 -0.052 0.000 0.849 220 E CB 0.043 29.720 29.700 -0.038 0.000 0.797 220 E HN 0.631 nan 8.360 nan 0.000 0.482 221 Q N 1.787 121.539 119.800 -0.081 0.000 2.267 221 Q HA 0.108 4.449 4.340 0.003 0.000 0.255 221 Q C -0.405 175.482 176.000 -0.188 0.000 0.923 221 Q CA -0.182 55.558 55.803 -0.106 0.000 0.925 221 Q CB 0.997 29.690 28.738 -0.076 0.000 1.195 221 Q HN 0.124 nan 8.270 nan 0.000 0.417 222 T N 0.140 114.515 114.554 -0.299 0.000 2.813 222 T HA 0.639 4.991 4.350 0.003 0.000 0.297 222 T C -0.250 174.106 174.700 -0.573 0.000 1.036 222 T CA -0.497 61.216 62.100 -0.645 0.000 1.044 222 T CB 0.771 68.897 68.868 -1.236 0.000 0.993 222 T HN 0.510 nan 8.240 nan 0.000 0.535 223 T N 2.298 116.449 114.554 -0.671 0.000 3.291 223 T HA 0.383 4.735 4.350 0.003 0.000 0.344 223 T C -2.993 171.751 174.700 0.073 0.000 1.293 223 T CA -1.018 60.967 62.100 -0.191 0.000 1.108 223 T CB 2.002 70.808 68.868 -0.104 0.000 1.231 223 T HN 0.509 nan 8.240 nan 0.000 0.474 224 P HA 0.152 nan 4.420 nan 0.000 0.238 224 P C -0.713 176.637 177.300 0.083 0.000 1.679 224 P CA 0.103 63.331 63.100 0.214 0.000 1.080 224 P CB -0.922 30.844 31.700 0.110 0.000 1.961 225 K N -1.159 119.284 120.400 0.072 0.000 2.712 225 K HA 0.272 4.594 4.320 0.003 0.000 0.274 225 K C -0.760 175.849 176.600 0.016 0.000 1.025 225 K CA -0.881 55.421 56.287 0.026 0.000 0.904 225 K CB -0.235 32.274 32.500 0.014 0.000 1.392 225 K HN -0.008 nan 8.250 nan 0.000 0.392 226 T N -0.621 113.921 114.554 -0.020 0.000 2.926 226 T HA 0.418 4.770 4.350 0.003 0.000 0.307 226 T C 0.262 175.007 174.700 0.074 0.000 1.059 226 T CA -0.495 61.568 62.100 -0.061 0.000 1.122 226 T CB 0.655 69.349 68.868 -0.290 0.000 0.972 226 T HN 0.509 nan 8.240 nan 0.000 0.545 227 V N 2.130 122.170 119.914 0.210 0.000 2.501 227 V HA 0.417 4.538 4.120 0.003 0.000 0.277 227 V C 0.264 176.467 176.094 0.181 0.000 1.004 227 V CA -1.094 61.317 62.300 0.186 0.000 0.862 227 V CB 0.848 32.708 31.823 0.061 0.000 1.035 227 V HN 0.969 nan 8.190 nan 0.000 0.448 228 R N 2.890 123.417 120.500 0.046 0.000 2.449 228 R HA 0.362 4.704 4.340 0.003 0.000 0.296 228 R C 0.461 176.626 176.300 -0.225 0.000 1.047 228 R CA -0.040 55.818 56.100 -0.402 0.000 1.018 228 R CB 0.727 30.724 30.300 -0.504 0.000 0.962 228 R HN 0.794 nan 8.270 nan 0.000 0.428 229 L N 3.048 124.127 121.223 -0.240 0.000 2.513 229 L HA 0.325 4.667 4.340 0.003 0.000 0.222 229 L C 1.082 177.863 176.870 -0.149 0.000 1.096 229 L CA 0.304 55.056 54.840 -0.148 0.000 0.857 229 L CB 0.452 42.441 42.059 -0.116 0.000 1.026 229 L HN 0.866 nan 8.230 nan 0.000 0.469 230 G N 0.438 109.116 108.800 -0.202 0.000 2.322 230 G HA2 0.436 4.398 3.960 0.003 0.000 0.295 230 G HA3 0.436 4.398 3.960 0.003 0.000 0.295 230 G C -1.845 172.940 174.900 -0.191 0.000 1.369 230 G CA -0.496 44.510 45.100 -0.158 0.000 0.821 230 G HN 0.002 nan 8.290 nan 0.000 0.536 231 I N -2.504 117.987 120.570 -0.132 0.000 3.002 231 I HA 0.921 5.093 4.170 0.003 0.000 0.310 231 I C -1.095 174.989 176.117 -0.056 0.000 1.087 231 I CA -1.432 59.799 61.300 -0.116 0.000 1.017 231 I CB 2.308 40.234 38.000 -0.123 0.000 1.226 231 I HN 0.419 nan 8.210 nan 0.000 0.443 232 V N 3.219 123.114 119.914 -0.032 0.000 2.656 232 V HA 0.818 4.940 4.120 0.003 0.000 0.307 232 V C 0.749 176.799 176.094 -0.074 0.000 1.051 232 V CA 0.526 62.803 62.300 -0.038 0.000 0.893 232 V CB 0.764 32.577 31.823 -0.018 0.000 0.999 232 V HN 1.349 nan 8.190 nan 0.000 0.426 233 G N 4.196 112.956 108.800 -0.067 0.000 2.552 233 G HA2 -0.254 3.708 3.960 0.003 0.000 0.265 233 G HA3 -0.254 3.708 3.960 0.003 0.000 0.265 233 G C 0.812 175.683 174.900 -0.049 0.000 1.234 233 G CA 0.594 45.656 45.100 -0.064 0.000 0.944 233 G HN 0.679 nan 8.290 nan 0.000 0.568 234 K N 1.338 121.714 120.400 -0.039 0.000 2.211 234 K HA 0.037 4.359 4.320 0.003 0.000 0.204 234 K C 1.982 178.565 176.600 -0.029 0.000 1.047 234 K CA 1.700 57.972 56.287 -0.024 0.000 0.935 234 K CB -0.505 31.990 32.500 -0.008 0.000 0.728 234 K HN 2.086 nan 8.250 nan 0.000 0.452 235 G N 0.110 108.884 108.800 -0.043 0.000 2.131 235 G HA2 -0.190 3.772 3.960 0.003 0.000 0.201 235 G HA3 -0.190 3.772 3.960 0.003 0.000 0.201 235 G C 0.370 175.230 174.900 -0.066 0.000 1.000 235 G CA -0.053 45.008 45.100 -0.065 0.000 0.680 235 G HN 0.536 nan 8.290 nan 0.000 0.514 236 G N -0.882 107.913 108.800 -0.007 0.000 2.468 236 G HA2 0.402 4.364 3.960 0.003 0.000 0.264 236 G HA3 0.402 4.364 3.960 0.003 0.000 0.264 236 G C 0.168 175.076 174.900 0.012 0.000 1.460 236 G CA -0.438 44.709 45.100 0.079 0.000 1.060 236 G HN 0.329 nan 8.290 nan 0.000 0.543 237 W N -0.842 120.474 121.300 0.027 0.000 2.238 237 W HA 0.493 5.155 4.660 0.003 0.000 0.321 237 W C 1.140 177.695 176.519 0.059 0.000 1.293 237 W CA 0.743 58.120 57.345 0.054 0.000 1.204 237 W CB 0.573 30.063 29.460 0.050 0.000 1.167 237 W HN 1.107 nan 8.180 nan 0.000 0.553 238 G N 1.869 110.806 108.800 0.228 0.000 2.148 238 G HA2 -0.362 3.600 3.960 0.003 0.000 0.254 238 G HA3 -0.362 3.600 3.960 0.003 0.000 0.254 238 G C 0.386 175.383 174.900 0.161 0.000 0.981 238 G CA 0.360 45.598 45.100 0.231 0.000 0.670 238 G HN 0.551 nan 8.290 nan 0.000 0.528 239 E N -0.720 119.544 120.200 0.107 0.000 3.105 239 E HA 0.376 4.728 4.350 0.003 0.000 0.198 239 E C 0.688 177.285 176.600 -0.004 0.000 0.976 239 E CA -0.304 56.109 56.400 0.021 0.000 1.219 239 E CB 0.449 30.131 29.700 -0.030 0.000 1.081 239 E HN 0.666 nan 8.360 nan 0.000 0.464 240 R N -0.603 119.904 120.500 0.012 0.000 2.817 240 R HA 0.663 5.005 4.340 0.003 0.000 0.268 240 R C -1.235 174.829 176.300 -0.394 0.000 1.027 240 R CA -0.957 54.986 56.100 -0.262 0.000 0.928 240 R CB 1.428 31.426 30.300 -0.503 0.000 1.228 240 R HN -0.109 nan 8.270 nan 0.000 0.469 241 I N 1.215 121.409 120.570 -0.628 0.000 2.569 241 I HA 0.380 4.552 4.170 0.003 0.000 0.290 241 I C -1.365 174.306 176.117 -0.743 0.000 1.088 241 I CA -0.483 60.445 61.300 -0.619 0.000 1.047 241 I CB 1.687 39.480 38.000 -0.345 0.000 1.237 241 I HN 0.443 nan 8.210 nan 0.000 0.421 242 Y N 2.569 122.601 120.300 -0.446 0.000 2.524 242 Y HA 0.611 5.163 4.550 0.003 0.000 0.344 242 Y C 0.599 176.431 175.900 -0.113 0.000 1.012 242 Y CA -1.174 56.770 58.100 -0.259 0.000 1.068 242 Y CB 1.662 39.981 38.460 -0.235 0.000 1.249 242 Y HN 0.462 nan 8.280 nan 0.000 0.468 243 S N 0.095 115.862 115.700 0.113 0.000 2.572 243 S HA 0.039 4.511 4.470 0.003 0.000 0.279 243 S C 1.277 175.968 174.600 0.151 0.000 1.341 243 S CA 0.205 58.454 58.200 0.081 0.000 1.043 243 S CB 0.393 63.600 63.200 0.012 0.000 0.887 243 S HN 0.901 nan 8.310 nan 0.000 0.516 244 T N 2.244 116.865 114.554 0.112 0.000 3.113 244 T HA 0.129 4.481 4.350 0.003 0.000 0.256 244 T C 1.278 175.986 174.700 0.013 0.000 1.131 244 T CA 0.325 62.477 62.100 0.086 0.000 1.074 244 T CB -0.153 68.738 68.868 0.038 0.000 0.944 244 T HN 0.565 nan 8.240 nan 0.000 0.516 245 R N 1.083 121.546 120.500 -0.062 0.000 2.328 245 R HA 0.434 4.776 4.340 0.003 0.000 0.206 245 R C 1.185 177.259 176.300 -0.376 0.000 0.990 245 R CA 0.220 56.172 56.100 -0.247 0.000 1.085 245 R CB -0.201 29.951 30.300 -0.247 0.000 0.998 245 R HN 0.616 nan 8.270 nan 0.000 0.484 246 G N -0.466 108.280 108.800 -0.089 0.000 3.217 246 G HA2 0.516 4.477 3.960 0.003 0.000 0.213 246 G HA3 0.516 4.477 3.960 0.003 0.000 0.213 246 G C -0.771 174.245 174.900 0.192 0.000 1.294 246 G CA -0.763 44.348 45.100 0.019 0.000 0.987 246 G HN 0.175 nan 8.290 nan 0.000 0.584 247 I N -1.637 119.018 120.570 0.143 0.000 2.404 247 I HA 0.723 4.895 4.170 0.003 0.000 0.293 247 I C 0.531 176.666 176.117 0.030 0.000 0.992 247 I CA -1.062 60.296 61.300 0.096 0.000 1.149 247 I CB 1.590 39.630 38.000 0.065 0.000 1.315 247 I HN 0.616 nan 8.210 nan 0.000 0.446 248 A N 6.131 128.950 122.820 -0.001 0.000 2.609 248 A HA 0.204 4.526 4.320 0.003 0.000 0.232 248 A C 0.436 177.997 177.584 -0.039 0.000 1.041 248 A CA 0.077 52.119 52.037 0.008 0.000 0.753 248 A CB -0.365 18.584 19.000 -0.085 0.000 0.966 248 A HN 0.700 nan 8.150 nan 0.000 0.510 249 I N 0.415 120.913 120.570 -0.120 0.000 3.437 249 I HA 0.219 4.391 4.170 0.003 0.000 0.274 249 I C 1.004 177.084 176.117 -0.062 0.000 1.215 249 I CA -0.158 61.002 61.300 -0.234 0.000 1.215 249 I CB -0.536 37.204 38.000 -0.433 0.000 1.441 249 I HN 0.501 nan 8.210 nan 0.000 0.677 250 T N 3.847 118.391 114.554 -0.017 0.000 2.754 250 T HA 0.177 4.529 4.350 0.003 0.000 0.282 250 T C 0.073 174.802 174.700 0.048 0.000 0.923 250 T CA -0.223 61.897 62.100 0.033 0.000 1.164 250 T CB -0.576 68.331 68.868 0.066 0.000 0.873 250 T HN 0.267 nan 8.240 nan 0.000 0.537 251 L N 4.727 125.969 121.223 0.031 0.000 2.742 251 L HA 0.076 4.418 4.340 0.003 0.000 0.275 251 L C 0.911 177.804 176.870 0.037 0.000 1.141 251 L CA 0.586 55.438 54.840 0.021 0.000 0.987 251 L CB -0.416 41.648 42.059 0.007 0.000 1.319 251 L HN 0.624 nan 8.230 nan 0.000 0.478 252 S N 2.661 118.387 115.700 0.045 0.000 2.617 252 S HA 0.717 5.189 4.470 0.003 0.000 0.283 252 S C 0.929 175.534 174.600 0.007 0.000 1.189 252 S CA -0.102 58.127 58.200 0.047 0.000 1.036 252 S CB 1.659 64.912 63.200 0.088 0.000 1.014 252 S HN 0.646 nan 8.310 nan 0.000 0.522 253 A N 2.695 125.501 122.820 -0.024 0.000 2.014 253 A HA 0.315 4.637 4.320 0.003 0.000 0.210 253 A C 0.837 178.259 177.584 -0.271 0.000 1.188 253 A CA 0.151 52.103 52.037 -0.142 0.000 0.731 253 A CB -0.364 18.521 19.000 -0.192 0.000 0.858 253 A HN 0.882 nan 8.150 nan 0.000 0.464 254 Y N 0.412 120.733 120.300 0.034 0.000 2.774 254 Y HA 0.386 4.938 4.550 0.003 0.000 0.305 254 Y C 1.304 177.208 175.900 0.007 0.000 1.067 254 Y CA -0.568 57.544 58.100 0.020 0.000 1.304 254 Y CB 0.364 38.829 38.460 0.009 0.000 1.209 254 Y HN 0.367 nan 8.280 nan 0.000 0.543 255 G N -0.561 108.319 108.800 0.134 0.000 2.537 255 G HA2 0.587 4.549 3.960 0.003 0.000 0.297 255 G HA3 0.587 4.549 3.960 0.003 0.000 0.297 255 G C -0.131 174.839 174.900 0.117 0.000 1.310 255 G CA -0.003 45.165 45.100 0.113 0.000 1.027 255 G HN 0.342 nan 8.290 nan 0.000 0.505 256 G N -2.884 105.988 108.800 0.121 0.000 2.870 256 G HA2 0.840 4.802 3.960 0.003 0.000 0.299 256 G HA3 0.840 4.802 3.960 0.003 0.000 0.299 256 G C -0.099 174.873 174.900 0.119 0.000 1.324 256 G CA 0.153 45.316 45.100 0.105 0.000 0.808 256 G HN 2.106 nan 8.290 nan 0.000 0.535 257 G N -1.550 107.297 108.800 0.079 0.000 2.525 257 G HA2 0.239 4.201 3.960 0.003 0.000 0.685 257 G HA3 0.239 4.201 3.960 0.003 0.000 0.685 257 G C 0.773 175.670 174.900 -0.005 0.000 1.290 257 G CA 0.368 45.498 45.100 0.050 0.000 0.915 257 G HN 1.854 nan 8.290 nan 0.000 0.548 258 I N -0.743 119.759 120.570 -0.113 0.000 2.142 258 I HA 0.208 4.380 4.170 0.003 0.000 0.240 258 I C 1.890 177.912 176.117 -0.158 0.000 1.078 258 I CA 1.888 63.043 61.300 -0.241 0.000 1.343 258 I CB -0.250 37.436 38.000 -0.524 0.000 1.046 258 I HN 0.434 nan 8.210 nan 0.000 0.405 259 F N 1.898 121.855 119.950 0.013 0.000 2.701 259 F HA 0.465 4.994 4.527 0.004 0.000 0.295 259 F C 1.291 177.094 175.800 0.004 0.000 1.165 259 F CA -0.447 57.556 58.000 0.004 0.000 1.399 259 F CB -0.468 38.522 39.000 -0.016 0.000 0.996 259 F HN 0.100 nan 8.300 nan 0.000 0.513 260 A N 1.397 124.310 122.820 0.155 0.000 2.563 260 A HA 0.094 4.416 4.320 0.003 0.000 0.256 260 A C 1.180 178.780 177.584 0.027 0.000 1.056 260 A CA 0.691 52.795 52.037 0.111 0.000 0.775 260 A CB -0.149 18.906 19.000 0.092 0.000 0.973 260 A HN 0.778 nan 8.150 nan 0.000 0.516 261 K N -0.532 119.889 120.400 0.036 0.000 2.614 261 K HA -0.190 4.132 4.320 0.003 0.000 0.420 261 K C 1.569 178.080 176.600 -0.148 0.000 0.431 261 K CA 1.615 57.859 56.287 -0.072 0.000 1.854 261 K CB -1.561 30.828 32.500 -0.184 0.000 0.734 261 K HN 0.988 nan 8.250 nan 0.000 0.397 262 T N -1.415 113.024 114.554 -0.191 0.000 3.044 262 T HA 0.448 4.800 4.350 0.003 0.000 0.237 262 T C 0.810 175.577 174.700 0.110 0.000 1.001 262 T CA 1.648 63.673 62.100 -0.125 0.000 1.160 262 T CB 0.952 69.698 68.868 -0.203 0.000 0.889 262 T HN 0.941 nan 8.240 nan 0.000 0.442 263 G N -0.461 108.399 108.800 0.100 0.000 2.515 263 G HA2 0.364 4.326 3.960 0.003 0.000 0.686 263 G HA3 0.364 4.326 3.960 0.003 0.000 0.686 263 G C -0.157 174.599 174.900 -0.240 0.000 1.274 263 G CA -0.439 44.687 45.100 0.044 0.000 0.874 263 G HN 0.889 nan 8.290 nan 0.000 0.631 264 G N -0.536 107.889 108.800 -0.624 0.000 2.322 264 G HA2 0.693 4.655 3.960 0.003 0.000 0.309 264 G HA3 0.693 4.655 3.960 0.003 0.000 0.309 264 G C -0.953 173.370 174.900 -0.961 0.000 1.121 264 G CA -0.403 43.997 45.100 -1.167 0.000 0.886 264 G HN 0.746 nan 8.290 nan 0.000 0.447 265 Y N 0.855 120.934 120.300 -0.368 0.000 2.477 265 Y HA 0.343 4.896 4.550 0.004 0.000 0.347 265 Y C -0.066 175.737 175.900 -0.162 0.000 0.981 265 Y CA -1.077 56.919 58.100 -0.174 0.000 1.033 265 Y CB 2.551 40.946 38.460 -0.109 0.000 1.245 265 Y HN 0.449 nan 8.280 nan 0.000 0.455 266 L N 4.418 125.648 121.223 0.012 0.000 2.404 266 L HA 0.414 4.756 4.340 0.003 0.000 0.277 266 L C -1.071 175.809 176.870 0.017 0.000 1.184 266 L CA -0.045 54.789 54.840 -0.010 0.000 1.013 266 L CB -0.546 41.497 42.059 -0.027 0.000 1.318 266 L HN 0.440 nan 8.230 nan 0.000 0.435 267 V N 5.265 125.187 119.914 0.014 0.000 2.318 267 V HA 0.259 4.381 4.120 0.003 0.000 0.271 267 V C 0.672 176.767 176.094 0.002 0.000 1.030 267 V CA -0.673 61.633 62.300 0.009 0.000 0.844 267 V CB 0.345 32.171 31.823 0.005 0.000 1.015 267 V HN 0.886 nan 8.190 nan 0.000 0.460 268 N N 4.248 122.948 118.700 0.000 0.000 2.641 268 N HA -0.235 4.507 4.740 0.003 0.000 0.267 268 N C 1.293 176.802 175.510 -0.001 0.000 1.087 268 N CA 0.359 53.408 53.050 -0.001 0.000 0.731 268 N CB -0.599 37.889 38.487 0.001 0.000 0.886 268 N HN 1.280 nan 8.380 nan 0.000 0.547 269 G N -1.381 107.416 108.800 -0.004 0.000 2.530 269 G HA2 -0.441 3.521 3.960 0.003 0.000 0.247 269 G HA3 -0.441 3.521 3.960 0.003 0.000 0.247 269 G C 0.369 175.268 174.900 -0.002 0.000 1.067 269 G CA 1.849 46.946 45.100 -0.005 0.000 0.650 269 G HN 0.904 nan 8.290 nan 0.000 0.531 270 K N -0.001 120.400 120.400 0.002 0.000 2.102 270 K HA 0.804 5.126 4.320 0.003 0.000 0.244 270 K C 0.356 176.957 176.600 0.001 0.000 1.021 270 K CA 0.728 57.021 56.287 0.009 0.000 0.913 270 K CB 0.777 33.285 32.500 0.013 0.000 1.062 270 K HN 1.246 nan 8.250 nan 0.000 0.485 271 T N -0.123 114.440 114.554 0.015 0.000 2.841 271 T HA 0.694 5.046 4.350 0.003 0.000 0.283 271 T C -0.712 173.970 174.700 -0.029 0.000 1.000 271 T CA -0.475 61.607 62.100 -0.029 0.000 0.977 271 T CB 0.258 69.142 68.868 0.027 0.000 0.979 271 T HN 0.984 nan 8.240 nan 0.000 0.446 272 R N 2.182 122.577 120.500 -0.174 0.000 2.741 272 R HA 0.511 4.853 4.340 0.003 0.000 0.276 272 R C -1.466 174.730 176.300 -0.173 0.000 1.028 272 R CA -1.259 54.775 56.100 -0.109 0.000 0.865 272 R CB 0.922 31.219 30.300 -0.005 0.000 1.268 272 R HN 0.633 nan 8.270 nan 0.000 0.475 273 K N 2.055 122.438 120.400 -0.028 0.000 2.144 273 K HA 0.345 4.667 4.320 0.003 0.000 0.270 273 K C -0.325 176.312 176.600 0.060 0.000 1.005 273 K CA -0.767 55.540 56.287 0.034 0.000 0.932 273 K CB 1.092 33.659 32.500 0.113 0.000 1.021 273 K HN 0.445 nan 8.250 nan 0.000 0.462 274 L N 1.731 122.980 121.223 0.042 0.000 2.482 274 L HA 0.025 4.367 4.340 0.003 0.000 0.273 274 L C 0.871 177.841 176.870 0.167 0.000 1.228 274 L CA -0.316 54.527 54.840 0.005 0.000 0.827 274 L CB -0.228 41.765 42.059 -0.110 0.000 1.099 274 L HN 0.636 nan 8.230 nan 0.000 0.494 275 H N 2.872 121.963 119.070 0.035 0.000 2.502 275 H HA 0.219 4.777 4.556 0.004 0.000 0.327 275 H C -2.011 173.359 175.328 0.069 0.000 1.099 275 H CA -2.534 53.564 56.048 0.083 0.000 1.323 275 H CB 1.662 31.429 29.762 0.009 0.000 1.450 275 H HN 0.240 nan 8.280 nan 0.000 0.502 276 P HA -0.320 nan 4.420 nan 0.000 0.225 276 P C 1.574 178.791 177.300 -0.139 0.000 1.154 276 P CA 2.499 65.749 63.100 0.250 0.000 0.933 276 P CB 0.234 32.049 31.700 0.190 0.000 0.790 277 R N 0.417 120.799 120.500 -0.197 0.000 2.080 277 R HA -0.188 4.154 4.340 0.003 0.000 0.236 277 R C 2.192 178.291 176.300 -0.336 0.000 1.137 277 R CA 2.104 58.003 56.100 -0.334 0.000 0.943 277 R CB -1.020 29.016 30.300 -0.440 0.000 0.846 277 R HN 0.205 nan 8.270 nan 0.000 0.431 278 E N -0.197 119.849 120.200 -0.257 0.000 2.070 278 E HA -0.275 4.076 4.350 0.003 0.000 0.197 278 E C 2.271 178.709 176.600 -0.271 0.000 1.004 278 E CA 1.554 57.833 56.400 -0.202 0.000 0.805 278 E CB -0.421 29.203 29.700 -0.127 0.000 0.744 278 E HN 0.416 nan 8.360 nan 0.000 0.451 279 C N 0.799 119.914 119.300 -0.309 0.000 2.385 279 C HA -0.248 4.214 4.460 0.003 0.000 0.275 279 C C 2.984 177.528 174.990 -0.742 0.000 1.207 279 C CA 1.073 59.833 59.018 -0.430 0.000 1.760 279 C CB -1.144 26.356 27.740 -0.400 0.000 2.051 279 C HN 0.585 nan 8.230 nan 0.000 0.467 280 A N 0.758 122.867 122.820 -1.185 0.000 1.849 280 A HA -0.246 4.075 4.320 0.003 0.000 0.217 280 A C 2.188 179.610 177.584 -0.270 0.000 1.202 280 A CA 2.035 53.449 52.037 -1.040 0.000 0.629 280 A CB -0.707 17.945 19.000 -0.580 0.000 0.834 280 A HN 0.704 nan 8.150 nan 0.000 0.447 281 R N -0.678 119.704 120.500 -0.195 0.000 2.103 281 R HA -0.129 4.213 4.340 0.003 0.000 0.242 281 R C 1.813 178.081 176.300 -0.053 0.000 1.142 281 R CA 1.617 57.674 56.100 -0.072 0.000 0.960 281 R CB -0.898 29.349 30.300 -0.089 0.000 0.858 281 R HN 0.402 nan 8.270 nan 0.000 0.439 282 V N 0.946 120.796 119.914 -0.106 0.000 3.241 282 V HA -0.102 4.019 4.120 0.003 0.000 0.269 282 V C 1.625 177.718 176.094 -0.002 0.000 1.151 282 V CA 1.057 63.316 62.300 -0.069 0.000 1.158 282 V CB -0.278 31.478 31.823 -0.111 0.000 0.764 282 V HN 0.287 nan 8.190 nan 0.000 0.508 283 M N -0.166 119.453 119.600 0.032 0.000 2.549 283 M HA 0.339 4.821 4.480 0.003 0.000 0.273 283 M C 1.683 178.157 176.300 0.290 0.000 1.213 283 M CA 0.439 55.848 55.300 0.183 0.000 0.976 283 M CB -0.506 32.245 32.600 0.251 0.000 1.457 283 M HN 0.449 nan 8.290 nan 0.000 0.485 284 G N 0.145 109.040 108.800 0.159 0.000 2.228 284 G HA2 -0.328 3.634 3.960 0.003 0.000 0.270 284 G HA3 -0.328 3.634 3.960 0.003 0.000 0.270 284 G C 0.153 175.119 174.900 0.110 0.000 0.976 284 G CA 0.431 45.596 45.100 0.107 0.000 0.636 284 G HN 0.447 nan 8.290 nan 0.000 0.542 285 Y N 1.850 122.156 120.300 0.010 0.000 2.459 285 Y HA 0.354 4.907 4.550 0.004 0.000 0.349 285 Y C -0.267 175.643 175.900 0.016 0.000 1.266 285 Y CA -0.834 57.274 58.100 0.014 0.000 1.483 285 Y CB 0.272 38.757 38.460 0.042 0.000 1.362 285 Y HN 0.144 nan 8.280 nan 0.000 0.628 286 P HA 0.172 nan 4.420 nan 0.000 0.341 286 P C -0.343 177.039 177.300 0.137 0.000 1.368 286 P CA 0.318 63.492 63.100 0.123 0.000 0.835 286 P CB 1.210 32.972 31.700 0.103 0.000 2.010 287 D N -2.083 118.382 120.400 0.110 0.000 2.469 287 D HA 0.022 4.664 4.640 0.003 0.000 0.240 287 D C 1.940 178.305 176.300 0.109 0.000 1.087 287 D CA 0.623 54.675 54.000 0.088 0.000 0.876 287 D CB -0.287 40.537 40.800 0.040 0.000 1.160 287 D HN 0.157 nan 8.370 nan 0.000 0.497 288 S N -0.196 115.569 115.700 0.108 0.000 2.440 288 S HA -0.177 4.295 4.470 0.003 0.000 0.238 288 S C 0.904 175.567 174.600 0.105 0.000 1.010 288 S CA 0.254 58.504 58.200 0.084 0.000 0.972 288 S CB -0.541 62.702 63.200 0.071 0.000 0.774 288 S HN 0.352 nan 8.310 nan 0.000 0.501 289 Y N 3.496 123.832 120.300 0.060 0.000 2.436 289 Y HA 0.219 4.770 4.550 0.003 0.000 0.336 289 Y C -0.105 175.817 175.900 0.036 0.000 1.049 289 Y CA -0.789 57.344 58.100 0.055 0.000 1.294 289 Y CB 0.422 39.009 38.460 0.212 0.000 1.179 289 Y HN -0.171 nan 8.280 nan 0.000 0.520 290 K N 7.030 127.285 120.400 -0.242 0.000 2.336 290 K HA 0.140 4.462 4.320 0.003 0.000 0.290 290 K C -0.287 176.346 176.600 0.054 0.000 1.067 290 K CA -0.127 56.096 56.287 -0.107 0.000 0.962 290 K CB -0.409 31.960 32.500 -0.217 0.000 1.008 290 K HN 0.580 nan 8.250 nan 0.000 0.467 291 V N 0.274 120.332 119.914 0.240 0.000 3.139 291 V HA -0.002 4.120 4.120 0.003 0.000 0.307 291 V C 1.025 177.233 176.094 0.191 0.000 1.095 291 V CA -0.561 61.935 62.300 0.327 0.000 1.160 291 V CB 0.281 32.304 31.823 0.334 0.000 1.003 291 V HN 0.674 nan 8.190 nan 0.000 0.489 292 H N 5.185 124.326 119.070 0.118 0.000 2.928 292 H HA 0.162 4.720 4.556 0.003 0.000 0.338 292 H C -1.559 173.780 175.328 0.017 0.000 1.047 292 H CA -1.317 54.760 56.048 0.047 0.000 1.435 292 H CB 1.710 31.482 29.762 0.016 0.000 1.428 292 H HN 0.540 nan 8.280 nan 0.000 0.590 293 P HA -0.149 nan 4.420 nan 0.000 0.215 293 P C 0.550 177.947 177.300 0.162 0.000 1.157 293 P CA 0.947 64.128 63.100 0.136 0.000 0.868 293 P CB -0.039 31.687 31.700 0.044 0.000 0.788 294 S N 0.051 115.913 115.700 0.271 0.000 2.519 294 S HA 0.045 4.517 4.470 0.003 0.000 0.320 294 S C 1.519 176.010 174.600 -0.182 0.000 1.179 294 S CA 0.204 58.364 58.200 -0.067 0.000 1.173 294 S CB -0.865 62.162 63.200 -0.288 0.000 1.224 294 S HN 0.209 nan 8.310 nan 0.000 0.542 295 T N 3.639 118.087 114.554 -0.177 0.000 2.760 295 T HA -0.199 4.153 4.350 0.003 0.000 0.269 295 T C 1.950 176.376 174.700 -0.457 0.000 1.047 295 T CA 2.413 64.309 62.100 -0.339 0.000 1.139 295 T CB -0.670 67.973 68.868 -0.375 0.000 0.855 295 T HN 0.765 nan 8.240 nan 0.000 0.471 296 S N -0.662 114.871 115.700 -0.278 0.000 2.383 296 S HA -0.122 4.350 4.470 0.003 0.000 0.227 296 S C 2.165 176.663 174.600 -0.169 0.000 1.026 296 S CA 1.448 59.558 58.200 -0.150 0.000 0.981 296 S CB -0.481 62.655 63.200 -0.107 0.000 0.818 296 S HN 0.485 nan 8.310 nan 0.000 0.472 297 Q N 1.424 121.011 119.800 -0.355 0.000 1.990 297 Q HA 0.214 4.556 4.340 0.003 0.000 0.200 297 Q C 2.478 178.342 176.000 -0.225 0.000 0.980 297 Q CA 1.935 57.444 55.803 -0.491 0.000 0.832 297 Q CB -1.361 26.628 28.738 -1.248 0.000 0.897 297 Q HN 0.594 nan 8.270 nan 0.000 0.427 298 A N -0.306 122.431 122.820 -0.138 0.000 2.093 298 A HA -0.230 4.092 4.320 0.003 0.000 0.222 298 A C 1.805 179.573 177.584 0.308 0.000 1.162 298 A CA 1.664 53.781 52.037 0.133 0.000 0.655 298 A CB -0.720 18.374 19.000 0.157 0.000 0.805 298 A HN 0.399 nan 8.150 nan 0.000 0.461 299 Y N -0.540 119.809 120.300 0.081 0.000 2.176 299 Y HA -0.006 4.546 4.550 0.003 0.000 0.291 299 Y C 2.918 178.832 175.900 0.023 0.000 1.122 299 Y CA 1.181 59.325 58.100 0.074 0.000 1.128 299 Y CB -1.054 37.418 38.460 0.021 0.000 1.005 299 Y HN 0.441 nan 8.280 nan 0.000 0.509 300 K N 0.993 121.458 120.400 0.107 0.000 1.987 300 K HA -0.248 4.074 4.320 0.003 0.000 0.216 300 K C 1.851 178.425 176.600 -0.042 0.000 1.051 300 K CA 2.174 58.424 56.287 -0.062 0.000 0.942 300 K CB -1.370 31.049 32.500 -0.136 0.000 0.722 300 K HN 0.573 nan 8.250 nan 0.000 0.444 301 Q N -0.905 118.878 119.800 -0.029 0.000 1.978 301 Q HA -0.198 4.143 4.340 0.003 0.000 0.211 301 Q C 2.217 178.158 176.000 -0.099 0.000 1.013 301 Q CA 2.126 57.888 55.803 -0.068 0.000 0.869 301 Q CB -0.619 28.054 28.738 -0.109 0.000 0.953 301 Q HN 0.587 nan 8.270 nan 0.000 0.415 302 F N 0.941 120.861 119.950 -0.050 0.000 2.184 302 F HA -0.185 4.344 4.527 0.003 0.000 0.301 302 F C 2.372 178.135 175.800 -0.062 0.000 1.076 302 F CA 1.138 59.074 58.000 -0.106 0.000 1.295 302 F CB -0.423 38.519 39.000 -0.097 0.000 1.026 302 F HN 0.255 nan 8.300 nan 0.000 0.494 303 G N -1.016 107.865 108.800 0.136 0.000 2.509 303 G HA2 -0.202 3.760 3.960 0.003 0.000 0.218 303 G HA3 -0.202 3.760 3.960 0.003 0.000 0.218 303 G C 1.452 176.366 174.900 0.024 0.000 1.124 303 G CA 0.795 45.930 45.100 0.058 0.000 0.776 303 G HN 0.258 nan 8.290 nan 0.000 0.547 304 N N 0.036 118.739 118.700 0.005 0.000 2.428 304 N HA 0.074 4.816 4.740 0.003 0.000 0.181 304 N C 1.573 177.084 175.510 0.001 0.000 1.028 304 N CA 0.141 53.190 53.050 -0.001 0.000 0.877 304 N CB -0.429 38.056 38.487 -0.005 0.000 1.064 304 N HN 0.152 nan 8.380 nan 0.000 0.434 305 S N -0.022 115.672 115.700 -0.009 0.000 2.737 305 S HA 0.070 4.542 4.470 0.003 0.000 0.249 305 S C 0.072 174.689 174.600 0.028 0.000 1.415 305 S CA -0.047 58.156 58.200 0.005 0.000 0.967 305 S CB 0.293 63.496 63.200 0.006 0.000 0.937 305 S HN 0.032 nan 8.310 nan 0.000 0.574 306 V N 0.877 120.806 119.914 0.025 0.000 3.074 306 V HA 0.555 4.677 4.120 0.003 0.000 0.314 306 V C -0.915 175.235 176.094 0.093 0.000 1.117 306 V CA -0.850 61.457 62.300 0.012 0.000 1.014 306 V CB 2.127 33.865 31.823 -0.141 0.000 1.057 306 V HN 0.653 nan 8.190 nan 0.000 0.438 307 V N 6.913 126.898 119.914 0.120 0.000 2.400 307 V HA 0.049 4.171 4.120 0.003 0.000 0.263 307 V C 1.574 177.695 176.094 0.046 0.000 1.026 307 V CA -0.024 62.352 62.300 0.127 0.000 1.077 307 V CB -0.363 31.562 31.823 0.170 0.000 1.054 307 V HN 0.723 nan 8.190 nan 0.000 0.477 308 I N 4.147 124.690 120.570 -0.045 0.000 2.087 308 I HA -0.229 3.943 4.170 0.003 0.000 0.240 308 I C 2.269 178.331 176.117 -0.092 0.000 1.054 308 I CA 1.649 62.864 61.300 -0.141 0.000 1.311 308 I CB -1.454 36.383 38.000 -0.272 0.000 1.024 308 I HN 0.593 nan 8.210 nan 0.000 0.402 309 N N 0.398 119.059 118.700 -0.066 0.000 2.096 309 N HA -0.180 4.562 4.740 0.003 0.000 0.195 309 N C 1.890 177.350 175.510 -0.084 0.000 1.017 309 N CA 1.464 54.452 53.050 -0.102 0.000 0.870 309 N CB -0.404 38.118 38.487 0.058 0.000 1.024 309 N HN 0.216 nan 8.380 nan 0.000 0.434 310 V N -0.038 119.907 119.914 0.051 0.000 2.273 310 V HA -0.116 4.006 4.120 0.003 0.000 0.242 310 V C 2.167 178.232 176.094 -0.049 0.000 1.035 310 V CA 0.915 63.218 62.300 0.006 0.000 1.013 310 V CB -0.588 31.206 31.823 -0.048 0.000 0.652 310 V HN 0.207 nan 8.190 nan 0.000 0.452 311 L N -0.106 121.120 121.223 0.005 0.000 2.034 311 L HA -0.305 4.037 4.340 0.003 0.000 0.217 311 L C 2.513 179.477 176.870 0.157 0.000 1.077 311 L CA 2.044 56.977 54.840 0.154 0.000 0.769 311 L CB -0.850 41.264 42.059 0.090 0.000 0.890 311 L HN 0.411 nan 8.230 nan 0.000 0.435 312 Q N -1.887 117.910 119.800 -0.004 0.000 1.921 312 Q HA -0.268 4.074 4.340 0.003 0.000 0.208 312 Q C 2.183 178.164 176.000 -0.031 0.000 0.994 312 Q CA 2.444 58.200 55.803 -0.078 0.000 0.857 312 Q CB -0.578 28.000 28.738 -0.267 0.000 0.925 312 Q HN 0.514 nan 8.270 nan 0.000 0.421 313 Y N 0.386 120.683 120.300 -0.004 0.000 2.029 313 Y HA -0.355 4.195 4.550 0.001 0.000 0.269 313 Y C 2.335 178.243 175.900 0.014 0.000 1.201 313 Y CA 1.188 59.279 58.100 -0.016 0.000 1.115 313 Y CB -0.472 37.932 38.460 -0.092 0.000 0.945 313 Y HN 0.166 nan 8.280 nan 0.000 0.497 314 I N -0.060 120.603 120.570 0.154 0.000 2.068 314 I HA -0.447 3.724 4.170 0.003 0.000 0.238 314 I C 2.626 178.779 176.117 0.060 0.000 1.046 314 I CA 1.761 63.124 61.300 0.104 0.000 1.306 314 I CB -1.136 36.942 38.000 0.131 0.000 1.023 314 I HN 0.283 nan 8.210 nan 0.000 0.399 315 A N -0.482 122.358 122.820 0.034 0.000 1.906 315 A HA -0.387 3.935 4.320 0.003 0.000 0.222 315 A C 2.375 179.995 177.584 0.061 0.000 1.282 315 A CA 2.719 54.760 52.037 0.007 0.000 0.675 315 A CB -1.610 17.435 19.000 0.075 0.000 0.838 315 A HN 0.571 nan 8.150 nan 0.000 0.469 316 Y N 1.163 121.461 120.300 -0.003 0.000 2.053 316 Y HA -0.274 4.276 4.550 -0.001 0.000 0.277 316 Y C 2.161 178.052 175.900 -0.015 0.000 1.159 316 Y CA 2.482 60.580 58.100 -0.002 0.000 1.125 316 Y CB -0.573 37.893 38.460 0.010 0.000 0.969 316 Y HN 0.414 nan 8.280 nan 0.000 0.492 317 N N 0.140 118.880 118.700 0.067 0.000 2.513 317 N HA -0.178 4.564 4.740 0.003 0.000 0.187 317 N C 1.706 177.184 175.510 -0.053 0.000 1.056 317 N CA 1.392 54.362 53.050 -0.132 0.000 0.907 317 N CB -0.295 38.031 38.487 -0.269 0.000 0.954 317 N HN 0.524 nan 8.380 nan 0.000 0.445 318 I N -1.009 119.624 120.570 0.104 0.000 2.628 318 I HA 0.025 4.197 4.170 0.003 0.000 0.255 318 I C 2.081 178.242 176.117 0.074 0.000 1.119 318 I CA 0.305 61.747 61.300 0.237 0.000 1.448 318 I CB -0.232 37.776 38.000 0.014 0.000 1.133 318 I HN 0.125 nan 8.210 nan 0.000 0.438 319 G N -0.046 108.721 108.800 -0.054 0.000 2.446 319 G HA2 -0.268 3.694 3.960 0.003 0.000 0.217 319 G HA3 -0.268 3.694 3.960 0.003 0.000 0.217 319 G C 1.678 176.485 174.900 -0.154 0.000 1.168 319 G CA 1.039 46.079 45.100 -0.101 0.000 0.771 319 G HN 0.353 nan 8.290 nan 0.000 0.551 320 S N 0.450 115.974 115.700 -0.293 0.000 2.368 320 S HA -0.190 4.282 4.470 0.003 0.000 0.226 320 S C 2.712 177.232 174.600 -0.132 0.000 1.044 320 S CA 1.623 59.654 58.200 -0.282 0.000 1.062 320 S CB -0.467 62.510 63.200 -0.371 0.000 0.931 320 S HN 0.390 nan 8.310 nan 0.000 0.440 321 S N 1.316 116.965 115.700 -0.085 0.000 2.359 321 S HA -0.099 4.373 4.470 0.003 0.000 0.222 321 S C 1.834 176.392 174.600 -0.070 0.000 1.038 321 S CA 1.510 59.663 58.200 -0.078 0.000 1.051 321 S CB -0.643 62.514 63.200 -0.071 0.000 0.944 321 S HN 0.404 nan 8.310 nan 0.000 0.433 322 L N 1.478 122.670 121.223 -0.052 0.000 2.013 322 L HA -0.168 4.174 4.340 0.003 0.000 0.212 322 L C 1.878 178.725 176.870 -0.038 0.000 1.073 322 L CA 1.259 56.072 54.840 -0.045 0.000 0.753 322 L CB -0.950 41.109 42.059 0.000 0.000 0.890 322 L HN 0.251 nan 8.230 nan 0.000 0.432 323 N N -0.121 118.561 118.700 -0.029 0.000 2.573 323 N HA -0.121 4.621 4.740 0.003 0.000 0.187 323 N C 0.317 175.848 175.510 0.035 0.000 1.107 323 N CA 0.536 53.573 53.050 -0.021 0.000 0.918 323 N CB -0.293 38.172 38.487 -0.036 0.000 0.966 323 N HN 0.135 nan 8.380 nan 0.000 0.448 324 F N 2.029 121.902 119.950 -0.130 0.000 2.515 324 F HA 0.362 4.890 4.527 0.001 0.000 0.353 324 F C 0.504 176.226 175.800 -0.130 0.000 1.213 324 F CA -0.966 56.959 58.000 -0.125 0.000 1.194 324 F CB -0.479 38.447 39.000 -0.124 0.000 1.488 324 F HN -0.185 nan 8.300 nan 0.000 0.619 325 K N 6.632 126.786 120.400 -0.409 0.000 2.679 325 K HA 0.466 4.788 4.320 0.003 0.000 0.188 325 K C -2.753 173.508 176.600 -0.564 0.000 1.055 325 K CA -1.256 54.753 56.287 -0.464 0.000 1.006 325 K CB -0.710 31.615 32.500 -0.292 0.000 1.317 325 K HN 0.472 nan 8.250 nan 0.000 0.584 326 P HA 0.323 nan 4.420 nan 0.000 0.274 326 P C -0.392 176.688 177.300 -0.368 0.000 1.246 326 P CA -0.436 62.348 63.100 -0.526 0.000 0.795 326 P CB 0.526 31.897 31.700 -0.549 0.000 1.006 327 Y N 0.000 120.207 120.300 -0.154 0.000 2.660 327 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 327 Y CA 0.000 58.035 58.100 -0.108 0.000 1.940 327 Y CB 0.000 38.416 38.460 -0.073 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758