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 2z6q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKREAIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGQGER 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 0.000 176.253 176.300 -0.078 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 1 M CB 0.000 32.515 32.600 -0.142 0.000 1.302 2 I N 1.410 121.909 120.570 -0.117 0.000 2.834 2 I HA 0.379 4.548 4.170 -0.001 0.000 0.305 2 I C -0.131 175.944 176.117 -0.071 0.000 1.008 2 I CA 0.332 61.581 61.300 -0.084 0.000 1.273 2 I CB 1.251 39.177 38.000 -0.124 0.000 1.432 2 I HN 0.760 nan 8.210 nan 0.000 0.557 3 E N 5.691 125.867 120.200 -0.039 0.000 2.191 3 E HA 0.399 4.749 4.350 -0.001 0.000 0.278 3 E C -1.264 175.323 176.600 -0.022 0.000 0.972 3 E CA -0.489 55.896 56.400 -0.024 0.000 0.804 3 E CB 0.951 30.644 29.700 -0.011 0.000 1.110 3 E HN 0.509 nan 8.360 nan 0.000 0.394 4 I N 5.836 126.407 120.570 0.001 0.000 2.555 4 I HA 0.109 4.278 4.170 -0.001 0.000 0.275 4 I C 1.026 177.179 176.117 0.060 0.000 1.082 4 I CA -0.440 60.875 61.300 0.025 0.000 1.167 4 I CB 0.976 39.026 38.000 0.083 0.000 1.312 4 I HN 0.551 nan 8.210 nan 0.000 0.493 5 K N 2.874 123.297 120.400 0.038 0.000 1.990 5 K HA -0.201 4.119 4.320 -0.001 0.000 0.225 5 K C 0.706 177.354 176.600 0.080 0.000 1.053 5 K CA 1.649 57.965 56.287 0.048 0.000 0.982 5 K CB -0.182 32.337 32.500 0.031 0.000 0.734 5 K HN 0.681 nan 8.250 nan 0.000 0.448 6 D N 1.666 122.135 120.400 0.115 0.000 2.317 6 D HA 0.038 4.678 4.640 -0.001 0.000 0.252 6 D C -0.929 175.478 176.300 0.179 0.000 1.174 6 D CA -0.060 54.020 54.000 0.132 0.000 0.866 6 D CB 0.936 41.820 40.800 0.139 0.000 1.127 6 D HN -0.009 nan 8.370 nan 0.000 0.467 7 K N 3.110 123.577 120.400 0.112 0.000 2.206 7 K HA 0.048 4.367 4.320 -0.001 0.000 0.268 7 K C 1.335 177.955 176.600 0.032 0.000 1.111 7 K CA -0.578 55.766 56.287 0.095 0.000 0.955 7 K CB 1.136 33.685 32.500 0.082 0.000 1.406 7 K HN 0.336 nan 8.250 nan 0.000 0.427 8 Q N 1.259 121.029 119.800 -0.051 0.000 2.096 8 Q HA -0.186 4.154 4.340 -0.001 0.000 0.208 8 Q C 1.227 177.197 176.000 -0.050 0.000 0.993 8 Q CA 1.545 57.263 55.803 -0.141 0.000 0.862 8 Q CB -0.086 28.411 28.738 -0.401 0.000 0.915 8 Q HN 0.622 nan 8.270 nan 0.000 0.416 9 L N 1.884 123.101 121.223 -0.011 0.000 2.713 9 L HA 0.037 4.376 4.340 -0.001 0.000 0.245 9 L C 0.310 177.220 176.870 0.067 0.000 1.169 9 L CA -0.142 54.721 54.840 0.039 0.000 0.962 9 L CB -0.827 41.269 42.059 0.062 0.000 1.161 9 L HN -0.020 nan 8.230 nan 0.000 0.427 10 T N 0.339 114.924 114.554 0.051 0.000 2.916 10 T HA 0.303 4.652 4.350 -0.001 0.000 0.303 10 T C 1.328 176.063 174.700 0.058 0.000 1.025 10 T CA 0.777 62.913 62.100 0.060 0.000 1.142 10 T CB 1.385 70.282 68.868 0.047 0.000 0.947 10 T HN 0.602 nan 8.240 nan 0.000 0.544 11 G N 2.151 110.991 108.800 0.066 0.000 2.284 11 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.247 11 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.247 11 G C 0.100 175.045 174.900 0.075 0.000 1.012 11 G CA -0.268 44.868 45.100 0.059 0.000 0.618 11 G HN 0.663 nan 8.290 nan 0.000 0.521 12 L N 0.950 122.232 121.223 0.098 0.000 2.350 12 L HA 0.614 4.954 4.340 -0.001 0.000 0.275 12 L C 0.946 177.920 176.870 0.172 0.000 1.099 12 L CA -0.742 54.174 54.840 0.126 0.000 0.808 12 L CB 1.040 43.178 42.059 0.133 0.000 1.149 12 L HN 0.125 nan 8.230 nan 0.000 0.442 13 R N 2.587 123.188 120.500 0.168 0.000 2.460 13 R HA 0.606 4.946 4.340 -0.001 0.000 0.303 13 R C -0.906 175.550 176.300 0.261 0.000 0.968 13 R CA -0.482 55.713 56.100 0.158 0.000 0.889 13 R CB 1.617 31.974 30.300 0.095 0.000 1.123 13 R HN 0.458 nan 8.270 nan 0.000 0.455 14 F N 0.287 120.285 119.950 0.080 0.000 2.631 14 F HA 0.684 5.211 4.527 -0.001 0.000 0.328 14 F C -0.953 174.818 175.800 -0.048 0.000 1.067 14 F CA -1.450 56.576 58.000 0.043 0.000 0.969 14 F CB 1.128 40.159 39.000 0.051 0.000 1.332 14 F HN 0.078 nan 8.300 nan 0.000 0.490 15 I N 1.493 122.117 120.570 0.089 0.000 2.433 15 I HA 0.200 4.370 4.170 -0.001 0.000 0.292 15 I C -1.096 175.062 176.117 0.069 0.000 1.001 15 I CA -0.347 60.898 61.300 -0.092 0.000 1.119 15 I CB 1.397 39.145 38.000 -0.420 0.000 1.289 15 I HN 0.702 nan 8.210 nan 0.000 0.438 16 D N 6.926 127.321 120.400 -0.007 0.000 2.638 16 D HA 0.341 4.981 4.640 -0.001 0.000 0.245 16 D C -0.223 175.974 176.300 -0.172 0.000 1.176 16 D CA -0.181 53.814 54.000 -0.009 0.000 0.996 16 D CB 0.135 40.967 40.800 0.052 0.000 1.012 16 D HN 0.303 nan 8.370 nan 0.000 0.515 17 L N 2.127 123.245 121.223 -0.175 0.000 2.417 17 L HA 0.225 4.564 4.340 -0.001 0.000 0.268 17 L C 0.416 177.203 176.870 -0.138 0.000 1.158 17 L CA -0.734 53.947 54.840 -0.264 0.000 0.819 17 L CB 0.235 42.140 42.059 -0.256 0.000 1.112 17 L HN 0.374 nan 8.230 nan 0.000 0.458 18 F N 0.608 120.484 119.950 -0.123 0.000 3.067 18 F HA -0.310 4.216 4.527 -0.001 0.000 0.279 18 F C 1.589 177.358 175.800 -0.052 0.000 0.945 18 F CA 0.521 58.471 58.000 -0.083 0.000 0.948 18 F CB -1.932 37.043 39.000 -0.042 0.000 0.898 18 F HN 0.649 nan 8.300 nan 0.000 0.746 19 A N 0.265 123.064 122.820 -0.035 0.000 1.882 19 A HA 0.103 4.422 4.320 -0.001 0.000 0.220 19 A C 2.629 180.300 177.584 0.146 0.000 1.253 19 A CA 3.091 55.112 52.037 -0.027 0.000 0.664 19 A CB -1.225 17.529 19.000 -0.411 0.000 0.838 19 A HN 2.100 nan 8.150 nan 0.000 0.460 20 G N -1.818 107.056 108.800 0.124 0.000 2.543 20 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.286 20 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.286 20 G C 0.789 175.871 174.900 0.303 0.000 1.153 20 G CA 0.419 45.628 45.100 0.181 0.000 0.968 20 G HN 0.909 nan 8.290 nan 0.000 0.544 21 L N 2.144 123.534 121.223 0.279 0.000 2.418 21 L HA 0.393 4.733 4.340 -0.001 0.000 0.218 21 L C 2.136 179.412 176.870 0.677 0.000 1.125 21 L CA 1.124 56.191 54.840 0.380 0.000 0.835 21 L CB -0.262 41.798 42.059 0.001 0.000 0.953 21 L HN 2.076 nan 8.230 nan 0.000 0.454 22 G N -0.535 108.618 108.800 0.589 0.000 2.167 22 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.194 22 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.194 22 G C 0.801 175.929 174.900 0.379 0.000 1.027 22 G CA 0.029 45.461 45.100 0.553 0.000 0.717 22 G HN 0.393 nan 8.290 nan 0.000 0.501 23 G N 0.277 109.250 108.800 0.289 0.000 2.459 23 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.217 23 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.217 23 G C 1.464 176.308 174.900 -0.093 0.000 1.183 23 G CA 1.574 46.693 45.100 0.031 0.000 0.776 23 G HN 0.515 nan 8.290 nan 0.000 0.552 24 F N 0.598 120.509 119.950 -0.066 0.000 2.269 24 F HA 0.072 4.598 4.527 -0.001 0.000 0.301 24 F C 2.830 178.510 175.800 -0.199 0.000 1.082 24 F CA 1.017 58.900 58.000 -0.195 0.000 1.360 24 F CB -0.080 38.776 39.000 -0.240 0.000 1.041 24 F HN -0.024 nan 8.300 nan 0.000 0.512 25 R N 0.440 121.046 120.500 0.177 0.000 2.062 25 R HA -0.127 4.212 4.340 -0.001 0.000 0.231 25 R C 2.234 178.633 176.300 0.165 0.000 1.136 25 R CA 1.319 57.558 56.100 0.232 0.000 0.948 25 R CB -0.725 29.578 30.300 0.004 0.000 0.845 25 R HN 0.327 nan 8.270 nan 0.000 0.430 26 L N -0.055 121.254 121.223 0.143 0.000 2.083 26 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 26 L C 2.667 179.519 176.870 -0.030 0.000 1.083 26 L CA 1.286 56.175 54.840 0.082 0.000 0.752 26 L CB -0.669 41.375 42.059 -0.024 0.000 0.899 26 L HN 0.244 nan 8.230 nan 0.000 0.433 27 A N 0.306 123.060 122.820 -0.111 0.000 1.841 27 A HA -0.153 4.167 4.320 -0.001 0.000 0.214 27 A C 2.209 179.743 177.584 -0.083 0.000 1.195 27 A CA 1.194 53.149 52.037 -0.135 0.000 0.611 27 A CB -0.619 18.259 19.000 -0.205 0.000 0.835 27 A HN 0.221 nan 8.150 nan 0.000 0.443 28 L N -0.595 120.533 121.223 -0.158 0.000 1.976 28 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 28 L C 2.526 179.380 176.870 -0.028 0.000 1.071 28 L CA 2.337 57.050 54.840 -0.213 0.000 0.746 28 L CB -1.618 39.946 42.059 -0.826 0.000 0.890 28 L HN 0.558 nan 8.230 nan 0.000 0.432 29 E N 0.117 120.366 120.200 0.083 0.000 2.136 29 E HA -0.279 4.071 4.350 -0.001 0.000 0.202 29 E C 2.225 178.899 176.600 0.124 0.000 1.019 29 E CA 2.161 58.683 56.400 0.203 0.000 0.819 29 E CB 0.048 29.895 29.700 0.246 0.000 0.739 29 E HN 0.573 nan 8.360 nan 0.000 0.458 30 S N -0.454 115.293 115.700 0.078 0.000 2.400 30 S HA -0.179 4.290 4.470 -0.001 0.000 0.232 30 S C 2.022 176.668 174.600 0.076 0.000 1.025 30 S CA 1.257 59.493 58.200 0.061 0.000 0.993 30 S CB -0.483 62.731 63.200 0.023 0.000 0.808 30 S HN 0.358 nan 8.310 nan 0.000 0.478 31 C N 1.506 120.853 119.300 0.078 0.000 2.576 31 C HA 0.564 5.024 4.460 -0.001 0.000 0.267 31 C C 2.035 177.076 174.990 0.085 0.000 1.364 31 C CA -0.060 59.014 59.018 0.093 0.000 1.723 31 C CB -1.415 26.374 27.740 0.082 0.000 1.778 31 C HN 0.931 nan 8.230 nan 0.000 0.572 32 G N -0.015 108.844 108.800 0.099 0.000 2.176 32 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.232 32 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.232 32 G C 0.136 175.117 174.900 0.134 0.000 0.986 32 G CA 0.125 45.286 45.100 0.103 0.000 0.643 32 G HN 0.840 nan 8.290 nan 0.000 0.522 33 A N -0.129 122.803 122.820 0.186 0.000 2.304 33 A HA 0.699 5.019 4.320 -0.001 0.000 0.271 33 A C 0.342 178.135 177.584 0.348 0.000 1.091 33 A CA 0.439 52.651 52.037 0.292 0.000 0.812 33 A CB 0.674 19.903 19.000 0.381 0.000 1.056 33 A HN 0.596 nan 8.150 nan 0.000 0.489 34 E N 0.592 120.943 120.200 0.252 0.000 2.145 34 E HA 0.360 4.709 4.350 -0.001 0.000 0.270 34 E C -1.194 175.217 176.600 -0.316 0.000 0.906 34 E CA -0.585 55.839 56.400 0.040 0.000 0.761 34 E CB 1.252 30.967 29.700 0.025 0.000 1.116 34 E HN 0.717 nan 8.360 nan 0.000 0.408 35 C N 5.322 124.209 119.300 -0.689 0.000 2.482 35 C HA 0.306 4.765 4.460 -0.001 0.000 0.378 35 C C 1.178 175.869 174.990 -0.498 0.000 1.284 35 C CA -0.305 57.970 59.018 -1.238 0.000 1.826 35 C CB -0.768 26.292 27.740 -1.135 0.000 2.473 35 C HN 0.647 nan 8.230 nan 0.000 0.562 36 V N 4.049 123.747 119.914 -0.361 0.000 3.176 36 V HA 0.447 4.567 4.120 -0.001 0.000 0.332 36 V C -0.426 175.675 176.094 0.011 0.000 1.414 36 V CA -0.236 61.991 62.300 -0.121 0.000 1.133 36 V CB -1.117 30.679 31.823 -0.045 0.000 1.088 36 V HN 0.924 nan 8.190 nan 0.000 0.473 37 Y N 0.059 120.226 120.300 -0.221 0.000 2.484 37 Y HA 0.481 5.031 4.550 -0.001 0.000 0.341 37 Y C -1.013 174.769 175.900 -0.197 0.000 1.333 37 Y CA -0.127 57.869 58.100 -0.174 0.000 1.390 37 Y CB 0.524 38.891 38.460 -0.155 0.000 1.321 37 Y HN 0.382 nan 8.280 nan 0.000 0.487 38 S N 5.617 120.710 115.700 -1.011 0.000 2.569 38 S HA 0.715 5.185 4.470 -0.001 0.000 0.280 38 S C -1.870 172.087 174.600 -1.072 0.000 1.111 38 S CA -0.851 56.851 58.200 -0.831 0.000 0.887 38 S CB 2.561 65.402 63.200 -0.597 0.000 1.095 38 S HN 0.829 nan 8.310 nan 0.000 0.476 39 N N 0.643 118.919 118.700 -0.707 0.000 2.336 39 N HA 0.517 5.257 4.740 -0.001 0.000 0.290 39 N C -2.049 173.238 175.510 -0.371 0.000 1.058 39 N CA -0.088 52.652 53.050 -0.517 0.000 0.865 39 N CB 2.280 40.529 38.487 -0.396 0.000 1.581 39 N HN 0.861 nan 8.380 nan 0.000 0.480 40 E N 3.069 123.130 120.200 -0.232 0.000 2.506 40 E HA 0.173 4.523 4.350 -0.001 0.000 0.308 40 E C -0.436 176.238 176.600 0.123 0.000 0.931 40 E CA -0.597 55.765 56.400 -0.063 0.000 0.800 40 E CB -0.050 29.588 29.700 -0.102 0.000 1.292 40 E HN 0.532 nan 8.360 nan 0.000 0.401 41 W N 4.707 125.986 121.300 -0.034 0.000 3.197 41 W HA 0.373 5.033 4.660 -0.001 0.000 0.274 41 W C -0.185 176.339 176.519 0.008 0.000 1.297 41 W CA -0.123 57.215 57.345 -0.012 0.000 1.662 41 W CB -0.236 29.234 29.460 0.016 0.000 1.106 41 W HN 0.469 nan 8.180 nan 0.000 0.663 42 D N 2.704 123.296 120.400 0.319 0.000 2.312 42 D HA -0.014 4.625 4.640 -0.001 0.000 0.252 42 D C 1.310 177.614 176.300 0.006 0.000 1.150 42 D CA 0.042 54.084 54.000 0.070 0.000 0.870 42 D CB 1.596 42.516 40.800 0.200 0.000 1.153 42 D HN -0.008 nan 8.370 nan 0.000 0.457 43 K N 3.572 123.889 120.400 -0.138 0.000 2.074 43 K HA -0.246 4.073 4.320 -0.001 0.000 0.209 43 K C 1.090 177.513 176.600 -0.295 0.000 1.048 43 K CA 1.511 57.630 56.287 -0.280 0.000 0.926 43 K CB -0.075 32.121 32.500 -0.507 0.000 0.713 43 K HN 0.538 nan 8.250 nan 0.000 0.444 44 Y N 0.115 120.429 120.300 0.024 0.000 2.243 44 Y HA 0.004 4.554 4.550 -0.001 0.000 0.293 44 Y C 2.490 178.437 175.900 0.077 0.000 1.124 44 Y CA 0.958 59.067 58.100 0.015 0.000 1.159 44 Y CB -0.570 37.739 38.460 -0.251 0.000 1.008 44 Y HN 0.167 nan 8.280 nan 0.000 0.527 45 A N -0.078 122.852 122.820 0.184 0.000 1.933 45 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 45 A C 2.124 179.837 177.584 0.215 0.000 1.175 45 A CA 1.773 53.918 52.037 0.180 0.000 0.628 45 A CB -0.767 18.327 19.000 0.156 0.000 0.814 45 A HN 0.511 nan 8.150 nan 0.000 0.444 46 Q N -0.541 119.347 119.800 0.147 0.000 2.061 46 Q HA -0.247 4.093 4.340 -0.001 0.000 0.204 46 Q C 2.043 178.151 176.000 0.181 0.000 0.984 46 Q CA 2.072 57.951 55.803 0.126 0.000 0.846 46 Q CB -0.159 28.605 28.738 0.043 0.000 0.902 46 Q HN 0.800 nan 8.270 nan 0.000 0.421 47 E N -0.842 119.457 120.200 0.166 0.000 2.033 47 E HA -0.222 4.128 4.350 -0.001 0.000 0.199 47 E C 1.938 178.630 176.600 0.152 0.000 1.011 47 E CA 1.826 58.314 56.400 0.148 0.000 0.815 47 E CB -0.021 29.790 29.700 0.186 0.000 0.755 47 E HN 0.171 nan 8.360 nan 0.000 0.451 48 V N 0.365 120.423 119.914 0.240 0.000 2.490 48 V HA -0.264 3.856 4.120 -0.001 0.000 0.250 48 V C 1.958 178.145 176.094 0.155 0.000 1.061 48 V CA 1.783 64.178 62.300 0.158 0.000 1.064 48 V CB -0.626 31.333 31.823 0.226 0.000 0.670 48 V HN 0.333 nan 8.190 nan 0.000 0.461 49 Y N 0.995 121.405 120.300 0.184 0.000 2.145 49 Y HA -0.234 4.315 4.550 -0.001 0.000 0.286 49 Y C 2.712 178.750 175.900 0.230 0.000 1.145 49 Y CA 2.262 60.553 58.100 0.320 0.000 1.148 49 Y CB -0.027 38.600 38.460 0.278 0.000 0.981 49 Y HN 0.296 nan 8.280 nan 0.000 0.507 50 E N -0.428 119.930 120.200 0.263 0.000 2.204 50 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 50 E C 2.011 178.601 176.600 -0.016 0.000 0.989 50 E CA 1.041 57.521 56.400 0.133 0.000 0.824 50 E CB -0.137 29.629 29.700 0.111 0.000 0.756 50 E HN 0.537 nan 8.360 nan 0.000 0.477 51 M N 0.175 119.731 119.600 -0.074 0.000 2.394 51 M HA -0.071 4.408 4.480 -0.001 0.000 0.264 51 M C 1.433 177.554 176.300 -0.299 0.000 1.073 51 M CA 0.849 56.051 55.300 -0.164 0.000 1.111 51 M CB 0.155 32.648 32.600 -0.177 0.000 1.401 51 M HN 0.060 nan 8.290 nan 0.000 0.448 52 N N -1.185 117.244 118.700 -0.453 0.000 2.332 52 N HA 0.114 4.854 4.740 -0.001 0.000 0.190 52 N C 0.358 175.316 175.510 -0.919 0.000 1.117 52 N CA 0.684 53.252 53.050 -0.804 0.000 0.883 52 N CB 0.711 38.439 38.487 -1.265 0.000 1.089 52 N HN 0.254 nan 8.380 nan 0.000 0.480 53 F N -0.094 119.702 119.950 -0.257 0.000 2.729 53 F HA 0.358 4.884 4.527 -0.001 0.000 0.315 53 F C 1.411 177.146 175.800 -0.108 0.000 1.102 53 F CA -0.388 57.477 58.000 -0.224 0.000 1.204 53 F CB 0.314 39.044 39.000 -0.450 0.000 1.052 53 F HN -0.119 nan 8.300 nan 0.000 0.551 54 G N 1.225 110.039 108.800 0.024 0.000 2.321 54 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.287 54 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.287 54 G C 0.002 174.955 174.900 0.088 0.000 1.018 54 G CA 0.597 45.720 45.100 0.038 0.000 0.855 54 G HN 0.438 nan 8.290 nan 0.000 0.507 55 E N -1.316 118.979 120.200 0.158 0.000 2.408 55 E HA 0.560 4.910 4.350 -0.001 0.000 0.275 55 E C -0.497 176.251 176.600 0.246 0.000 0.935 55 E CA -1.032 55.480 56.400 0.187 0.000 0.775 55 E CB 1.810 31.642 29.700 0.221 0.000 1.277 55 E HN 0.148 nan 8.360 nan 0.000 0.455 56 K N 2.452 122.935 120.400 0.140 0.000 2.358 56 K HA 0.435 4.755 4.320 -0.001 0.000 0.260 56 K C -2.651 173.940 176.600 -0.015 0.000 0.956 56 K CA -1.899 54.442 56.287 0.090 0.000 0.834 56 K CB 1.096 33.624 32.500 0.048 0.000 1.102 56 K HN 0.138 nan 8.250 nan 0.000 0.431 57 P HA -0.015 nan 4.420 nan 0.000 0.271 57 P C -0.984 176.210 177.300 -0.176 0.000 1.233 57 P CA -0.305 62.622 63.100 -0.288 0.000 0.789 57 P CB 0.560 31.998 31.700 -0.437 0.000 0.951 58 E N 0.148 120.215 120.200 -0.221 0.000 2.331 58 E HA 0.320 4.670 4.350 -0.001 0.000 0.272 58 E C 0.634 177.208 176.600 -0.043 0.000 1.036 58 E CA -0.475 55.880 56.400 -0.075 0.000 0.864 58 E CB 0.676 30.393 29.700 0.028 0.000 1.035 58 E HN 0.545 nan 8.360 nan 0.000 0.408 59 G N 2.274 111.091 108.800 0.029 0.000 2.525 59 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.276 59 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.276 59 G C -0.173 174.792 174.900 0.108 0.000 1.388 59 G CA -0.392 44.773 45.100 0.107 0.000 1.050 59 G HN 0.710 nan 8.290 nan 0.000 0.520 60 D N -0.827 119.715 120.400 0.236 0.000 7.826 60 D HA -0.165 4.474 4.640 -0.001 0.000 0.145 60 D C 1.437 177.728 176.300 -0.015 0.000 1.279 60 D CA 0.111 54.207 54.000 0.160 0.000 0.848 60 D CB -0.059 40.900 40.800 0.264 0.000 1.655 60 D HN 0.219 nan 8.370 nan 0.000 0.955 61 I N 3.234 123.707 120.570 -0.162 0.000 2.567 61 I HA -0.210 3.960 4.170 -0.001 0.000 0.257 61 I C 1.947 178.000 176.117 -0.107 0.000 1.184 61 I CA 1.367 62.557 61.300 -0.184 0.000 1.451 61 I CB 0.010 37.773 38.000 -0.395 0.000 1.089 61 I HN 0.322 nan 8.210 nan 0.000 0.441 62 T N 0.244 114.751 114.554 -0.078 0.000 3.160 62 T HA -0.020 4.330 4.350 -0.001 0.000 0.257 62 T C 1.368 176.068 174.700 0.001 0.000 1.147 62 T CA 0.757 62.841 62.100 -0.025 0.000 1.064 62 T CB -0.193 68.676 68.868 0.002 0.000 0.949 62 T HN 0.505 nan 8.240 nan 0.000 0.526 63 Q N 0.074 119.876 119.800 0.004 0.000 2.140 63 Q HA 0.222 4.561 4.340 -0.001 0.000 0.227 63 Q C -0.447 175.554 176.000 0.002 0.000 0.798 63 Q CA -0.057 55.755 55.803 0.016 0.000 0.987 63 Q CB 1.312 30.077 28.738 0.044 0.000 1.161 63 Q HN 0.288 nan 8.270 nan 0.000 0.480 64 V N 2.491 122.396 119.914 -0.015 0.000 2.432 64 V HA 0.113 4.233 4.120 -0.001 0.000 0.275 64 V C 0.072 176.138 176.094 -0.047 0.000 1.043 64 V CA -0.736 61.548 62.300 -0.025 0.000 0.925 64 V CB 1.066 32.874 31.823 -0.024 0.000 0.985 64 V HN 0.229 nan 8.190 nan 0.000 0.466 65 N N 4.264 122.936 118.700 -0.048 0.000 2.416 65 N HA 0.013 4.753 4.740 -0.001 0.000 0.265 65 N C 1.494 176.956 175.510 -0.080 0.000 1.195 65 N CA -0.147 52.871 53.050 -0.054 0.000 0.943 65 N CB 0.775 39.236 38.487 -0.044 0.000 1.115 65 N HN 0.752 nan 8.380 nan 0.000 0.481 66 E N 3.235 123.387 120.200 -0.080 0.000 2.147 66 E HA -0.315 4.035 4.350 -0.001 0.000 0.199 66 E C 0.738 177.280 176.600 -0.096 0.000 1.005 66 E CA 1.442 57.786 56.400 -0.094 0.000 0.810 66 E CB -0.236 29.420 29.700 -0.074 0.000 0.736 66 E HN 0.478 nan 8.360 nan 0.000 0.460 67 K N 0.471 120.826 120.400 -0.076 0.000 2.286 67 K HA -0.042 4.278 4.320 -0.001 0.000 0.203 67 K C 2.115 178.662 176.600 -0.087 0.000 1.045 67 K CA 1.659 57.904 56.287 -0.069 0.000 0.935 67 K CB -0.600 31.869 32.500 -0.052 0.000 0.737 67 K HN 0.229 nan 8.250 nan 0.000 0.460 68 T N 0.551 115.039 114.554 -0.109 0.000 2.857 68 T HA 0.037 4.387 4.350 -0.001 0.000 0.266 68 T C 0.478 175.043 174.700 -0.224 0.000 1.048 68 T CA 0.234 62.252 62.100 -0.136 0.000 1.139 68 T CB -0.128 68.664 68.868 -0.127 0.000 0.874 68 T HN -0.034 nan 8.240 nan 0.000 0.455 69 I N 2.790 123.180 120.570 -0.300 0.000 2.775 69 I HA 0.085 4.254 4.170 -0.001 0.000 0.290 69 I C -2.142 173.833 176.117 -0.236 0.000 1.203 69 I CA -1.846 59.178 61.300 -0.460 0.000 1.433 69 I CB -0.124 37.654 38.000 -0.368 0.000 1.354 69 I HN 0.004 nan 8.210 nan 0.000 0.579 70 P HA 0.072 nan 4.420 nan 0.000 0.270 70 P C -1.021 176.326 177.300 0.079 0.000 1.223 70 P CA -0.278 62.793 63.100 -0.048 0.000 0.785 70 P CB 0.433 32.122 31.700 -0.017 0.000 0.923 71 D N 0.701 121.122 120.400 0.034 0.000 2.399 71 D HA 0.279 4.919 4.640 -0.001 0.000 0.241 71 D C 0.118 176.474 176.300 0.093 0.000 1.133 71 D CA 0.917 54.912 54.000 -0.007 0.000 0.890 71 D CB -0.039 40.742 40.800 -0.031 0.000 1.201 71 D HN 0.562 nan 8.370 nan 0.000 0.432 72 H N -2.590 116.486 119.070 0.011 0.000 3.037 72 H HA 0.347 4.903 4.556 -0.001 0.000 0.336 72 H C -0.702 174.665 175.328 0.065 0.000 1.323 72 H CA -0.779 55.293 56.048 0.040 0.000 1.159 72 H CB 0.869 30.660 29.762 0.047 0.000 1.882 72 H HN 0.050 nan 8.280 nan 0.000 0.535 73 D N 0.764 121.290 120.400 0.211 0.000 2.216 73 D HA 0.133 4.772 4.640 -0.001 0.000 0.208 73 D C 0.323 176.757 176.300 0.224 0.000 0.960 73 D CA 1.146 55.243 54.000 0.162 0.000 0.861 73 D CB 1.057 41.944 40.800 0.146 0.000 0.985 73 D HN 0.388 nan 8.370 nan 0.000 0.493 74 I N 1.503 122.260 120.570 0.312 0.000 2.466 74 I HA 0.261 4.430 4.170 -0.001 0.000 0.289 74 I C -0.732 175.558 176.117 0.288 0.000 1.026 74 I CA -0.715 60.746 61.300 0.268 0.000 1.078 74 I CB 2.977 41.102 38.000 0.208 0.000 1.249 74 I HN -0.190 nan 8.210 nan 0.000 0.429 75 L N 6.485 127.835 121.223 0.213 0.000 2.265 75 L HA 0.543 4.883 4.340 -0.001 0.000 0.289 75 L C -0.843 176.018 176.870 -0.015 0.000 1.033 75 L CA -0.146 54.731 54.840 0.061 0.000 0.814 75 L CB 0.689 42.834 42.059 0.143 0.000 1.203 75 L HN 0.700 nan 8.230 nan 0.000 0.423 76 C N 4.628 123.844 119.300 -0.140 0.000 2.358 76 C HA 0.905 5.365 4.460 -0.001 0.000 0.342 76 C C 0.304 174.973 174.990 -0.535 0.000 1.234 76 C CA -0.489 58.236 59.018 -0.487 0.000 1.969 76 C CB 0.710 28.021 27.740 -0.715 0.000 2.346 76 C HN 0.912 nan 8.230 nan 0.000 0.525 77 A N 1.698 124.134 122.820 -0.640 0.000 2.513 77 A HA 0.638 4.957 4.320 -0.001 0.000 0.285 77 A C -0.249 177.276 177.584 -0.097 0.000 1.047 77 A CA -0.075 51.852 52.037 -0.183 0.000 0.864 77 A CB 0.280 19.379 19.000 0.164 0.000 1.373 77 A HN 1.189 nan 8.150 nan 0.000 0.403 78 G N 2.774 111.544 108.800 -0.050 0.000 3.963 78 G HA2 0.525 4.485 3.960 -0.001 0.000 0.315 78 G HA3 0.525 4.485 3.960 -0.001 0.000 0.315 78 G C 0.105 174.827 174.900 -0.296 0.000 1.254 78 G CA -0.495 44.563 45.100 -0.071 0.000 1.395 78 G HN 0.992 nan 8.290 nan 0.000 0.538 79 F N 0.888 120.518 119.950 -0.533 0.000 2.586 79 F HA 0.467 4.994 4.527 -0.001 0.000 0.335 79 F C -2.142 173.301 175.800 -0.595 0.000 1.210 79 F CA -3.184 54.138 58.000 -1.129 0.000 1.359 79 F CB -0.851 37.542 39.000 -1.011 0.000 1.142 79 F HN 0.037 nan 8.300 nan 0.000 0.606 80 P HA 0.004 nan 4.420 nan 0.000 0.263 80 P C 0.033 177.305 177.300 -0.046 0.000 1.175 80 P CA 0.212 63.237 63.100 -0.125 0.000 0.761 80 P CB 0.175 31.879 31.700 0.007 0.000 0.794 81 C N 0.729 120.025 119.300 -0.007 0.000 3.365 81 C HA 0.311 4.771 4.460 -0.001 0.000 0.266 81 C C 1.326 176.406 174.990 0.151 0.000 1.631 81 C CA -0.267 58.802 59.018 0.085 0.000 1.789 81 C CB -1.210 26.461 27.740 -0.115 0.000 3.088 81 C HN 0.434 nan 8.230 nan 0.000 0.547 82 Q N 1.860 121.733 119.800 0.122 0.000 2.369 82 Q HA 0.216 4.555 4.340 -0.001 0.000 0.206 82 Q C 2.162 178.153 176.000 -0.014 0.000 0.963 82 Q CA 1.563 57.413 55.803 0.079 0.000 0.894 82 Q CB -0.064 28.721 28.738 0.078 0.000 0.965 82 Q HN 0.806 nan 8.270 nan 0.000 0.475 83 A N -0.593 122.168 122.820 -0.098 0.000 2.132 83 A HA 0.097 4.417 4.320 -0.001 0.000 0.213 83 A C 0.838 178.006 177.584 -0.693 0.000 1.154 83 A CA 0.376 52.153 52.037 -0.433 0.000 0.753 83 A CB 0.016 18.617 19.000 -0.665 0.000 0.826 83 A HN 0.350 nan 8.150 nan 0.000 0.469 84 F N -0.499 119.329 119.950 -0.203 0.000 2.682 84 F HA 0.303 4.830 4.527 -0.000 0.000 0.308 84 F C 1.173 176.907 175.800 -0.111 0.000 1.093 84 F CA -0.357 57.438 58.000 -0.341 0.000 1.244 84 F CB -0.199 38.604 39.000 -0.328 0.000 1.052 84 F HN 0.045 nan 8.300 nan 0.000 0.573 85 S N 1.704 117.467 115.700 0.105 0.000 2.562 85 S HA 0.095 4.565 4.470 -0.001 0.000 0.281 85 S C 1.422 176.061 174.600 0.066 0.000 1.333 85 S CA -0.517 57.731 58.200 0.081 0.000 1.052 85 S CB 0.484 63.722 63.200 0.064 0.000 0.884 85 S HN 0.430 nan 8.310 nan 0.000 0.506 86 I N 3.983 124.591 120.570 0.063 0.000 3.083 86 I HA -0.047 4.122 4.170 -0.001 0.000 0.273 86 I C 1.579 177.721 176.117 0.041 0.000 1.297 86 I CA 1.013 62.345 61.300 0.054 0.000 1.452 86 I CB -0.263 37.764 38.000 0.045 0.000 1.078 86 I HN 0.686 nan 8.210 nan 0.000 0.484 87 S N -0.539 115.185 115.700 0.040 0.000 2.539 87 S HA 0.321 4.790 4.470 -0.001 0.000 0.221 87 S C 0.696 175.313 174.600 0.028 0.000 0.987 87 S CA 0.107 58.328 58.200 0.035 0.000 0.929 87 S CB 0.052 63.277 63.200 0.042 0.000 0.832 87 S HN 0.572 nan 8.310 nan 0.000 0.492 88 G N 0.723 109.536 108.800 0.021 0.000 3.135 88 G HA2 0.378 4.338 3.960 -0.001 0.000 0.159 88 G HA3 0.378 4.338 3.960 -0.001 0.000 0.159 88 G C 0.168 175.065 174.900 -0.005 0.000 1.244 88 G CA -0.374 44.727 45.100 0.002 0.000 0.965 88 G HN 0.258 nan 8.290 nan 0.000 0.599 89 K N -0.270 120.115 120.400 -0.025 0.000 2.356 89 K HA 0.100 4.419 4.320 -0.001 0.000 0.195 89 K C 0.446 177.035 176.600 -0.017 0.000 1.037 89 K CA 0.239 56.512 56.287 -0.022 0.000 1.014 89 K CB 0.327 32.807 32.500 -0.032 0.000 0.815 89 K HN 0.502 nan 8.250 nan 0.000 0.507 90 Q N 0.098 119.875 119.800 -0.039 0.000 2.481 90 Q HA -0.230 4.109 4.340 -0.001 0.000 0.272 90 Q C 0.131 176.139 176.000 0.013 0.000 1.157 90 Q CA 0.577 56.377 55.803 -0.005 0.000 0.935 90 Q CB -1.165 27.658 28.738 0.140 0.000 1.338 90 Q HN 0.272 nan 8.270 nan 0.000 0.494 91 K N -0.055 120.288 120.400 -0.096 0.000 2.504 91 K HA 0.001 4.321 4.320 -0.001 0.000 0.195 91 K C 1.503 178.010 176.600 -0.156 0.000 1.036 91 K CA 0.557 56.800 56.287 -0.073 0.000 0.984 91 K CB -0.048 32.416 32.500 -0.060 0.000 0.788 91 K HN 0.535 nan 8.250 nan 0.000 0.488 92 G N 2.071 110.584 108.800 -0.478 0.000 2.684 92 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.332 92 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.332 92 G C 0.639 175.247 174.900 -0.486 0.000 1.306 92 G CA 0.723 45.239 45.100 -0.974 0.000 1.002 92 G HN 0.222 nan 8.290 nan 0.000 0.545 93 F N 2.182 122.135 119.950 0.005 0.000 2.373 93 F HA 0.213 4.740 4.527 -0.001 0.000 0.300 93 F C 2.933 178.799 175.800 0.111 0.000 1.080 93 F CA 2.055 60.166 58.000 0.186 0.000 1.417 93 F CB -0.971 38.224 39.000 0.326 0.000 1.070 93 F HN 0.658 nan 8.300 nan 0.000 0.546 94 E N 0.207 120.518 120.200 0.184 0.000 2.359 94 E HA 0.032 4.382 4.350 -0.001 0.000 0.187 94 E C 0.130 176.765 176.600 0.058 0.000 1.081 94 E CA 0.237 56.706 56.400 0.116 0.000 0.929 94 E CB -0.709 29.038 29.700 0.078 0.000 1.086 94 E HN 0.288 nan 8.360 nan 0.000 0.462 95 D N -1.467 118.961 120.400 0.046 0.000 2.481 95 D HA 0.272 4.911 4.640 -0.001 0.000 0.244 95 D C 0.646 176.989 176.300 0.073 0.000 1.057 95 D CA -0.110 53.898 54.000 0.013 0.000 0.848 95 D CB 2.209 42.957 40.800 -0.087 0.000 1.388 95 D HN 0.024 nan 8.370 nan 0.000 0.475 96 S N 2.342 118.086 115.700 0.073 0.000 2.402 96 S HA -0.195 4.274 4.470 -0.001 0.000 0.233 96 S C 1.442 176.120 174.600 0.131 0.000 1.030 96 S CA 1.260 59.525 58.200 0.108 0.000 1.003 96 S CB 0.030 63.294 63.200 0.107 0.000 0.813 96 S HN 0.501 nan 8.310 nan 0.000 0.477 97 R N 0.718 121.284 120.500 0.109 0.000 2.334 97 R HA 0.291 4.630 4.340 -0.001 0.000 0.216 97 R C 2.134 178.525 176.300 0.152 0.000 0.905 97 R CA 0.466 56.643 56.100 0.129 0.000 1.064 97 R CB -0.433 29.939 30.300 0.119 0.000 1.046 97 R HN 0.376 nan 8.270 nan 0.000 0.508 98 G N -0.010 108.861 108.800 0.118 0.000 2.464 98 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 98 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 98 G C 1.206 176.402 174.900 0.493 0.000 1.138 98 G CA 1.174 46.354 45.100 0.134 0.000 0.793 98 G HN 0.381 nan 8.290 nan 0.000 0.539 99 T N -0.574 114.238 114.554 0.430 0.000 3.127 99 T HA 0.063 4.413 4.350 -0.001 0.000 0.207 99 T C 1.836 176.690 174.700 0.257 0.000 0.912 99 T CA 1.440 63.830 62.100 0.483 0.000 2.256 99 T CB -0.253 68.898 68.868 0.472 0.000 1.591 99 T HN 0.275 nan 8.240 nan 0.000 0.397 100 L N -1.151 120.179 121.223 0.178 0.000 5.036 100 L HA -0.218 4.122 4.340 -0.001 0.000 0.395 100 L C 1.708 178.544 176.870 -0.055 0.000 0.792 100 L CA 2.376 57.285 54.840 0.116 0.000 2.205 100 L CB -2.489 39.623 42.059 0.087 0.000 1.065 100 L HN 0.663 nan 8.230 nan 0.000 0.632 101 F N 0.769 120.430 119.950 -0.482 0.000 2.234 101 F HA -0.108 4.419 4.527 -0.001 0.000 0.299 101 F C 2.180 177.636 175.800 -0.575 0.000 1.087 101 F CA 1.532 59.045 58.000 -0.812 0.000 1.340 101 F CB -0.349 37.995 39.000 -1.094 0.000 1.031 101 F HN 0.038 nan 8.300 nan 0.000 0.500 102 F N 1.004 120.743 119.950 -0.352 0.000 2.451 102 F HA -0.044 4.483 4.527 -0.001 0.000 0.299 102 F C 1.857 177.457 175.800 -0.333 0.000 1.101 102 F CA 1.134 58.882 58.000 -0.420 0.000 1.436 102 F CB -1.078 37.805 39.000 -0.195 0.000 1.074 102 F HN 0.045 nan 8.300 nan 0.000 0.553 103 D N 0.122 120.444 120.400 -0.130 0.000 2.183 103 D HA -0.054 4.586 4.640 -0.001 0.000 0.205 103 D C 2.342 178.541 176.300 -0.169 0.000 0.962 103 D CA 0.787 54.733 54.000 -0.090 0.000 0.849 103 D CB -0.108 40.684 40.800 -0.013 0.000 0.978 103 D HN 0.168 nan 8.370 nan 0.000 0.488 104 I N 1.153 121.570 120.570 -0.254 0.000 2.179 104 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 104 I C 2.413 178.323 176.117 -0.346 0.000 1.088 104 I CA 1.027 62.175 61.300 -0.252 0.000 1.357 104 I CB -0.237 37.602 38.000 -0.268 0.000 1.051 104 I HN 0.006 nan 8.210 nan 0.000 0.409 105 A N 0.587 123.051 122.820 -0.593 0.000 1.902 105 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 105 A C 2.431 179.877 177.584 -0.230 0.000 1.181 105 A CA 1.730 53.492 52.037 -0.457 0.000 0.623 105 A CB -0.676 17.981 19.000 -0.571 0.000 0.818 105 A HN 0.357 nan 8.150 nan 0.000 0.443 106 R N -0.214 120.174 120.500 -0.188 0.000 2.105 106 R HA -0.113 4.227 4.340 -0.001 0.000 0.239 106 R C 1.819 178.062 176.300 -0.095 0.000 1.135 106 R CA 1.884 57.917 56.100 -0.111 0.000 0.967 106 R CB -0.369 29.880 30.300 -0.087 0.000 0.861 106 R HN 0.592 nan 8.270 nan 0.000 0.442 107 I N -0.003 120.504 120.570 -0.105 0.000 2.406 107 I HA -0.182 3.988 4.170 -0.001 0.000 0.249 107 I C 2.141 178.230 176.117 -0.047 0.000 1.122 107 I CA 0.558 61.817 61.300 -0.069 0.000 1.431 107 I CB -0.050 37.913 38.000 -0.063 0.000 1.087 107 I HN 0.006 nan 8.210 nan 0.000 0.424 108 V N 1.053 120.919 119.914 -0.080 0.000 2.307 108 V HA -0.265 3.855 4.120 -0.001 0.000 0.245 108 V C 2.633 178.708 176.094 -0.031 0.000 1.045 108 V CA 1.883 64.138 62.300 -0.074 0.000 1.024 108 V CB -0.860 30.847 31.823 -0.193 0.000 0.651 108 V HN 0.424 nan 8.190 nan 0.000 0.449 109 R N -0.121 120.353 120.500 -0.043 0.000 2.133 109 R HA -0.233 4.107 4.340 -0.001 0.000 0.247 109 R C 2.252 178.547 176.300 -0.010 0.000 1.151 109 R CA 1.886 57.979 56.100 -0.011 0.000 0.971 109 R CB -0.118 30.164 30.300 -0.030 0.000 0.866 109 R HN 0.460 nan 8.270 nan 0.000 0.447 110 E N -0.332 119.851 120.200 -0.028 0.000 2.276 110 E HA -0.031 4.318 4.350 -0.001 0.000 0.193 110 E C 1.175 177.751 176.600 -0.041 0.000 0.983 110 E CA 0.638 57.018 56.400 -0.033 0.000 0.861 110 E CB 0.458 30.132 29.700 -0.043 0.000 0.817 110 E HN 0.196 nan 8.360 nan 0.000 0.485 111 K N 0.331 120.702 120.400 -0.048 0.000 2.354 111 K HA 0.086 4.406 4.320 -0.001 0.000 0.194 111 K C 0.291 176.828 176.600 -0.105 0.000 1.038 111 K CA -0.161 56.062 56.287 -0.107 0.000 1.052 111 K CB 0.475 32.883 32.500 -0.154 0.000 0.861 111 K HN -0.147 nan 8.250 nan 0.000 0.535 112 K N 2.122 122.521 120.400 -0.001 0.000 3.834 112 K HA -0.149 4.171 4.320 -0.001 0.000 0.276 112 K C -2.471 174.178 176.600 0.081 0.000 0.850 112 K CA 0.441 56.792 56.287 0.107 0.000 0.704 112 K CB -1.519 31.020 32.500 0.066 0.000 1.644 112 K HN 0.299 nan 8.250 nan 0.000 0.440 113 P HA 0.092 nan 4.420 nan 0.000 0.278 113 P C 0.653 178.082 177.300 0.214 0.000 1.238 113 P CA -0.325 62.793 63.100 0.030 0.000 0.794 113 P CB 0.823 32.520 31.700 -0.005 0.000 0.955 114 K N 0.334 120.816 120.400 0.138 0.000 2.113 114 K HA -0.040 4.280 4.320 -0.001 0.000 0.208 114 K C 0.597 177.333 176.600 0.227 0.000 1.047 114 K CA 1.266 57.644 56.287 0.151 0.000 0.928 114 K CB -0.178 32.394 32.500 0.120 0.000 0.716 114 K HN 0.326 nan 8.250 nan 0.000 0.446 115 V N 0.405 120.424 119.914 0.175 0.000 2.925 115 V HA 0.277 4.397 4.120 -0.001 0.000 0.311 115 V C -0.844 175.266 176.094 0.027 0.000 1.104 115 V CA -1.039 61.273 62.300 0.020 0.000 0.954 115 V CB 2.364 34.087 31.823 -0.167 0.000 1.022 115 V HN -0.272 nan 8.190 nan 0.000 0.427 116 V N 4.244 124.115 119.914 -0.072 0.000 2.349 116 V HA 0.436 4.556 4.120 -0.001 0.000 0.284 116 V C -1.096 175.017 176.094 0.033 0.000 1.014 116 V CA -0.359 61.921 62.300 -0.033 0.000 0.826 116 V CB 1.451 33.199 31.823 -0.126 0.000 1.009 116 V HN 0.692 nan 8.190 nan 0.000 0.431 117 F N 7.096 126.985 119.950 -0.102 0.000 2.332 117 F HA 0.696 5.223 4.527 -0.001 0.000 0.368 117 F C -0.179 175.614 175.800 -0.011 0.000 1.110 117 F CA -1.315 56.656 58.000 -0.050 0.000 1.087 117 F CB 1.063 40.054 39.000 -0.014 0.000 1.235 117 F HN 0.377 nan 8.300 nan 0.000 0.470 118 M N 3.783 123.632 119.600 0.415 0.000 2.811 118 M HA 0.489 4.969 4.480 -0.001 0.000 0.303 118 M C -0.660 175.798 176.300 0.264 0.000 1.227 118 M CA -0.789 54.653 55.300 0.236 0.000 0.874 118 M CB 2.482 35.255 32.600 0.288 0.000 1.681 118 M HN 0.418 nan 8.290 nan 0.000 0.500 119 E N 1.340 121.562 120.200 0.038 0.000 2.375 119 E HA 0.449 4.799 4.350 -0.001 0.000 0.280 119 E C -2.182 174.070 176.600 -0.580 0.000 0.972 119 E CA -0.347 55.955 56.400 -0.163 0.000 0.782 119 E CB 2.563 32.293 29.700 0.049 0.000 1.229 119 E HN 0.821 nan 8.360 nan 0.000 0.439 120 N N 0.920 119.232 118.700 -0.647 0.000 3.261 120 N HA 0.210 4.950 4.740 -0.001 0.000 0.248 120 N C -0.824 174.401 175.510 -0.475 0.000 1.498 120 N CA -0.031 52.561 53.050 -0.764 0.000 0.884 120 N CB 1.557 39.271 38.487 -1.288 0.000 1.428 120 N HN 0.286 nan 8.380 nan 0.000 0.517 121 V N 0.506 120.227 119.914 -0.322 0.000 3.051 121 V HA 0.213 4.333 4.120 -0.001 0.000 0.306 121 V C 1.907 177.954 176.094 -0.078 0.000 1.083 121 V CA -0.087 62.121 62.300 -0.154 0.000 1.104 121 V CB 0.815 32.608 31.823 -0.049 0.000 1.027 121 V HN 0.881 nan 8.190 nan 0.000 0.483 122 K N 2.006 122.374 120.400 -0.053 0.000 2.063 122 K HA -0.262 4.058 4.320 -0.001 0.000 0.208 122 K C 1.894 178.525 176.600 0.052 0.000 1.048 122 K CA 2.138 58.419 56.287 -0.010 0.000 0.928 122 K CB -0.316 32.178 32.500 -0.011 0.000 0.713 122 K HN 0.900 nan 8.250 nan 0.000 0.442 123 N N 0.174 118.914 118.700 0.067 0.000 2.348 123 N HA -0.199 4.540 4.740 -0.001 0.000 0.185 123 N C 1.661 177.256 175.510 0.140 0.000 1.019 123 N CA 0.890 54.000 53.050 0.099 0.000 0.880 123 N CB -0.168 38.383 38.487 0.107 0.000 0.965 123 N HN 0.269 nan 8.380 nan 0.000 0.437 124 F N 1.525 121.457 119.950 -0.029 0.000 2.307 124 F HA -0.108 4.419 4.527 -0.001 0.000 0.301 124 F C 2.155 177.938 175.800 -0.027 0.000 1.076 124 F CA 1.227 59.168 58.000 -0.098 0.000 1.383 124 F CB -0.120 38.701 39.000 -0.297 0.000 1.055 124 F HN 0.063 nan 8.300 nan 0.000 0.526 125 A N -1.039 121.859 122.820 0.130 0.000 2.119 125 A HA -0.007 4.313 4.320 -0.001 0.000 0.216 125 A C 2.029 179.625 177.584 0.020 0.000 1.152 125 A CA 1.282 53.371 52.037 0.087 0.000 0.708 125 A CB -0.703 18.358 19.000 0.101 0.000 0.805 125 A HN 0.426 nan 8.150 nan 0.000 0.460 126 S N -2.095 113.616 115.700 0.019 0.000 2.604 126 S HA 0.151 4.621 4.470 -0.001 0.000 0.235 126 S C 0.491 175.086 174.600 -0.007 0.000 1.043 126 S CA -0.039 58.165 58.200 0.007 0.000 0.997 126 S CB -0.710 62.501 63.200 0.018 0.000 0.956 126 S HN 0.590 nan 8.310 nan 0.000 0.535 127 H N 3.327 122.344 119.070 -0.088 0.000 3.115 127 H HA 0.182 4.738 4.556 -0.001 0.000 0.324 127 H C 0.237 175.508 175.328 -0.095 0.000 1.007 127 H CA 1.876 57.874 56.048 -0.083 0.000 1.385 127 H CB -0.091 29.622 29.762 -0.082 0.000 1.351 127 H HN 0.304 nan 8.280 nan 0.000 0.592 128 D N 3.318 123.283 120.400 -0.725 0.000 2.803 128 D HA -0.291 4.349 4.640 -0.001 0.000 0.233 128 D C -0.471 175.718 176.300 -0.186 0.000 1.182 128 D CA 1.438 55.168 54.000 -0.449 0.000 0.726 128 D CB -1.600 38.958 40.800 -0.403 0.000 0.987 128 D HN 0.925 nan 8.370 nan 0.000 0.412 129 N N 0.070 118.688 118.700 -0.137 0.000 2.708 129 N HA -0.200 4.540 4.740 -0.001 0.000 0.251 129 N C 1.200 176.683 175.510 -0.046 0.000 1.017 129 N CA 2.126 55.134 53.050 -0.069 0.000 0.742 129 N CB -1.092 37.365 38.487 -0.050 0.000 0.943 129 N HN 0.987 nan 8.380 nan 0.000 0.539 130 G N -1.163 107.605 108.800 -0.053 0.000 2.175 130 G HA2 -0.431 3.528 3.960 -0.001 0.000 0.265 130 G HA3 -0.431 3.528 3.960 -0.001 0.000 0.265 130 G C 0.997 175.881 174.900 -0.026 0.000 0.979 130 G CA 0.582 45.662 45.100 -0.034 0.000 0.663 130 G HN 0.575 nan 8.290 nan 0.000 0.533 131 N N 0.399 119.085 118.700 -0.023 0.000 2.270 131 N HA -0.092 4.648 4.740 -0.001 0.000 0.181 131 N C 2.572 178.122 175.510 0.066 0.000 1.016 131 N CA 2.228 55.291 53.050 0.021 0.000 0.870 131 N CB -0.240 38.264 38.487 0.029 0.000 0.979 131 N HN 0.687 nan 8.380 nan 0.000 0.431 132 T N -1.090 113.489 114.554 0.041 0.000 2.951 132 T HA -0.084 4.266 4.350 -0.001 0.000 0.268 132 T C 1.991 176.626 174.700 -0.108 0.000 1.073 132 T CA 0.528 62.692 62.100 0.106 0.000 1.134 132 T CB -0.265 68.544 68.868 -0.098 0.000 0.884 132 T HN 0.078 nan 8.240 nan 0.000 0.479 133 L N 1.072 122.157 121.223 -0.231 0.000 2.179 133 L HA 0.291 4.630 4.340 -0.001 0.000 0.208 133 L C 2.439 179.290 176.870 -0.032 0.000 1.096 133 L CA 1.662 56.416 54.840 -0.142 0.000 0.779 133 L CB -0.714 41.321 42.059 -0.041 0.000 0.922 133 L HN 0.301 nan 8.230 nan 0.000 0.443 134 E N -1.067 119.122 120.200 -0.017 0.000 2.150 134 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 134 E C 2.061 178.637 176.600 -0.041 0.000 0.985 134 E CA 1.218 57.606 56.400 -0.020 0.000 0.814 134 E CB 0.065 29.771 29.700 0.011 0.000 0.752 134 E HN 0.412 nan 8.360 nan 0.000 0.466 135 V N -0.012 119.913 119.914 0.019 0.000 2.427 135 V HA -0.216 3.904 4.120 -0.001 0.000 0.248 135 V C 2.217 178.292 176.094 -0.032 0.000 1.051 135 V CA 1.238 63.568 62.300 0.050 0.000 1.048 135 V CB -0.090 31.833 31.823 0.167 0.000 0.666 135 V HN 0.201 nan 8.190 nan 0.000 0.456 136 V N 0.041 119.841 119.914 -0.189 0.000 2.307 136 V HA -0.282 3.838 4.120 -0.001 0.000 0.245 136 V C 2.405 178.208 176.094 -0.484 0.000 1.045 136 V CA 2.348 64.348 62.300 -0.499 0.000 1.024 136 V CB -0.691 30.796 31.823 -0.559 0.000 0.651 136 V HN 0.553 nan 8.190 nan 0.000 0.449 137 K N 0.314 120.294 120.400 -0.700 0.000 2.009 137 K HA -0.244 4.075 4.320 -0.001 0.000 0.210 137 K C 2.090 178.456 176.600 -0.390 0.000 1.049 137 K CA 2.034 57.730 56.287 -0.984 0.000 0.929 137 K CB -0.242 31.886 32.500 -0.620 0.000 0.714 137 K HN 0.415 nan 8.250 nan 0.000 0.440 138 N N 0.217 118.808 118.700 -0.182 0.000 2.120 138 N HA -0.115 4.625 4.740 -0.001 0.000 0.188 138 N C 1.743 177.244 175.510 -0.015 0.000 1.024 138 N CA 1.678 54.691 53.050 -0.061 0.000 0.852 138 N CB -0.691 37.785 38.487 -0.019 0.000 1.003 138 N HN 0.260 nan 8.380 nan 0.000 0.424 139 T N 1.933 116.501 114.554 0.024 0.000 2.652 139 T HA -0.102 4.248 4.350 -0.001 0.000 0.267 139 T C 1.964 176.709 174.700 0.074 0.000 1.039 139 T CA 1.053 63.216 62.100 0.106 0.000 1.153 139 T CB -0.083 68.969 68.868 0.307 0.000 0.863 139 T HN 0.103 nan 8.240 nan 0.000 0.428 140 M N 1.789 121.417 119.600 0.046 0.000 2.080 140 M HA -0.073 4.406 4.480 -0.001 0.000 0.260 140 M C 2.114 178.486 176.300 0.121 0.000 1.068 140 M CA 1.397 56.732 55.300 0.059 0.000 1.109 140 M CB -1.555 31.072 32.600 0.046 0.000 1.342 140 M HN 0.209 nan 8.290 nan 0.000 0.405 141 N N 0.522 119.267 118.700 0.075 0.000 2.104 141 N HA -0.173 4.567 4.740 -0.001 0.000 0.190 141 N C 1.650 177.220 175.510 0.100 0.000 1.024 141 N CA 1.288 54.400 53.050 0.103 0.000 0.853 141 N CB -0.438 38.084 38.487 0.058 0.000 1.008 141 N HN 0.507 nan 8.380 nan 0.000 0.424 142 E N 0.588 120.830 120.200 0.070 0.000 2.114 142 E HA -0.155 4.194 4.350 -0.001 0.000 0.199 142 E C 1.707 178.357 176.600 0.083 0.000 1.008 142 E CA 0.864 57.300 56.400 0.060 0.000 0.810 142 E CB -0.180 29.545 29.700 0.042 0.000 0.739 142 E HN 0.349 nan 8.360 nan 0.000 0.456 143 L N -0.018 121.278 121.223 0.122 0.000 2.552 143 L HA -0.008 4.331 4.340 -0.001 0.000 0.227 143 L C -0.019 177.020 176.870 0.281 0.000 1.146 143 L CA 0.215 55.161 54.840 0.178 0.000 0.858 143 L CB -0.040 42.108 42.059 0.149 0.000 0.969 143 L HN 0.089 nan 8.230 nan 0.000 0.451 144 D N -1.713 118.825 120.400 0.230 0.000 2.865 144 D HA -0.172 4.468 4.640 -0.001 0.000 0.231 144 D C -1.002 175.326 176.300 0.048 0.000 1.069 144 D CA 0.450 54.521 54.000 0.117 0.000 0.761 144 D CB -0.918 39.887 40.800 0.008 0.000 1.081 144 D HN 0.148 nan 8.370 nan 0.000 0.440 145 Y N -0.439 119.903 120.300 0.070 0.000 2.545 145 Y HA 0.563 5.113 4.550 -0.000 0.000 0.348 145 Y C 0.986 176.952 175.900 0.111 0.000 1.002 145 Y CA -0.623 57.536 58.100 0.099 0.000 1.039 145 Y CB 1.511 40.032 38.460 0.102 0.000 1.271 145 Y HN 0.006 nan 8.280 nan 0.000 0.467 146 S N 0.800 116.663 115.700 0.272 0.000 2.640 146 S HA 0.620 5.090 4.470 -0.001 0.000 0.262 146 S C -1.110 173.596 174.600 0.176 0.000 1.232 146 S CA -0.363 57.931 58.200 0.157 0.000 0.988 146 S CB 0.985 64.254 63.200 0.115 0.000 1.034 146 S HN 0.479 nan 8.310 nan 0.000 0.569 147 F N 1.050 120.842 119.950 -0.265 0.000 2.689 147 F HA 0.374 4.901 4.527 -0.001 0.000 0.332 147 F C -1.246 174.374 175.800 -0.301 0.000 1.209 147 F CA -0.522 57.365 58.000 -0.189 0.000 1.028 147 F CB 1.402 40.389 39.000 -0.021 0.000 1.291 147 F HN 0.688 nan 8.300 nan 0.000 0.500 148 H N 5.074 123.941 119.070 -0.338 0.000 2.708 148 H HA 0.784 5.340 4.556 -0.001 0.000 0.320 148 H C -0.845 174.375 175.328 -0.181 0.000 0.991 148 H CA -0.713 55.287 56.048 -0.080 0.000 1.243 148 H CB 1.515 31.343 29.762 0.110 0.000 1.446 148 H HN 0.721 nan 8.280 nan 0.000 0.502 149 A N 3.214 126.019 122.820 -0.025 0.000 2.374 149 A HA 0.721 5.041 4.320 -0.001 0.000 0.317 149 A C -0.519 177.078 177.584 0.022 0.000 1.094 149 A CA -0.756 51.280 52.037 -0.002 0.000 0.765 149 A CB 2.163 21.110 19.000 -0.087 0.000 1.268 149 A HN 0.671 nan 8.150 nan 0.000 0.438 150 K N 1.307 121.635 120.400 -0.120 0.000 2.600 150 K HA 0.411 4.731 4.320 -0.001 0.000 0.262 150 K C -2.067 174.417 176.600 -0.195 0.000 0.935 150 K CA -0.509 55.542 56.287 -0.393 0.000 0.866 150 K CB 1.700 33.422 32.500 -1.297 0.000 1.354 150 K HN 0.499 nan 8.250 nan 0.000 0.419 151 V N 5.649 125.496 119.914 -0.112 0.000 2.406 151 V HA 0.388 4.508 4.120 -0.001 0.000 0.272 151 V C 0.014 176.118 176.094 0.017 0.000 1.043 151 V CA -0.438 61.842 62.300 -0.032 0.000 0.915 151 V CB 0.716 32.524 31.823 -0.024 0.000 0.988 151 V HN 0.543 nan 8.190 nan 0.000 0.466 152 L N 4.177 125.480 121.223 0.134 0.000 2.319 152 L HA 0.652 4.991 4.340 -0.001 0.000 0.267 152 L C -0.129 176.851 176.870 0.183 0.000 1.011 152 L CA -0.723 54.229 54.840 0.186 0.000 0.818 152 L CB 1.949 44.137 42.059 0.215 0.000 1.316 152 L HN 0.504 nan 8.230 nan 0.000 0.432 153 N N 0.330 119.145 118.700 0.192 0.000 2.372 153 N HA 0.327 5.066 4.740 -0.001 0.000 0.285 153 N C 0.376 176.001 175.510 0.191 0.000 1.008 153 N CA -0.130 53.001 53.050 0.134 0.000 0.880 153 N CB 2.313 40.839 38.487 0.065 0.000 1.239 153 N HN 0.769 nan 8.380 nan 0.000 0.484 154 A N 3.285 126.193 122.820 0.147 0.000 2.076 154 A HA -0.175 4.145 4.320 -0.001 0.000 0.220 154 A C 1.820 179.443 177.584 0.065 0.000 1.160 154 A CA 1.221 53.348 52.037 0.151 0.000 0.653 154 A CB -0.575 18.475 19.000 0.083 0.000 0.801 154 A HN 0.726 nan 8.150 nan 0.000 0.455 155 L N -3.101 118.119 121.223 -0.006 0.000 2.633 155 L HA 0.079 4.419 4.340 -0.001 0.000 0.235 155 L C 0.464 177.206 176.870 -0.213 0.000 1.163 155 L CA 1.648 56.431 54.840 -0.095 0.000 0.859 155 L CB -0.386 41.633 42.059 -0.067 0.000 0.973 155 L HN 0.097 nan 8.230 nan 0.000 0.451 156 D N -1.469 118.770 120.400 -0.268 0.000 2.398 156 D HA 0.087 4.726 4.640 -0.001 0.000 0.210 156 D C 0.095 175.505 176.300 -1.483 0.000 1.094 156 D CA 0.426 53.997 54.000 -0.716 0.000 0.839 156 D CB 0.324 40.737 40.800 -0.645 0.000 0.963 156 D HN 0.512 nan 8.370 nan 0.000 0.506 157 Y N -0.270 119.698 120.300 -0.554 0.000 2.698 157 Y HA 0.374 4.923 4.550 -0.001 0.000 0.261 157 Y C 1.457 177.295 175.900 -0.102 0.000 1.104 157 Y CA -0.482 57.290 58.100 -0.547 0.000 1.145 157 Y CB 1.100 39.616 38.460 0.094 0.000 1.191 157 Y HN -0.043 nan 8.280 nan 0.000 0.564 158 G N 0.502 109.167 108.800 -0.225 0.000 2.159 158 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.256 158 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.256 158 G C -0.262 174.633 174.900 -0.009 0.000 0.977 158 G CA -0.138 44.993 45.100 0.052 0.000 0.652 158 G HN 0.193 nan 8.290 nan 0.000 0.531 159 I N 1.889 122.439 120.570 -0.034 0.000 2.355 159 I HA 0.302 4.472 4.170 -0.001 0.000 0.288 159 I C -1.967 174.096 176.117 -0.091 0.000 0.999 159 I CA -2.955 58.319 61.300 -0.044 0.000 1.163 159 I CB 1.548 39.551 38.000 0.006 0.000 1.316 159 I HN -0.132 nan 8.210 nan 0.000 0.454 160 P HA 0.050 nan 4.420 nan 0.000 0.238 160 P C -0.395 176.864 177.300 -0.068 0.000 1.729 160 P CA 0.233 63.252 63.100 -0.134 0.000 1.055 160 P CB 0.136 31.739 31.700 -0.162 0.000 1.980 161 Q N 1.478 121.249 119.800 -0.048 0.000 2.280 161 Q HA 0.126 4.466 4.340 -0.001 0.000 0.259 161 Q C 0.189 176.179 176.000 -0.018 0.000 0.964 161 Q CA -0.611 55.175 55.803 -0.029 0.000 0.844 161 Q CB 1.762 30.487 28.738 -0.022 0.000 1.334 161 Q HN 0.018 nan 8.270 nan 0.000 0.423 162 K N 3.799 124.185 120.400 -0.024 0.000 2.773 162 K HA -0.015 4.305 4.320 -0.001 0.000 0.222 162 K C 0.011 176.606 176.600 -0.008 0.000 0.985 162 K CA 0.117 56.394 56.287 -0.017 0.000 1.126 162 K CB 0.029 32.510 32.500 -0.032 0.000 0.919 162 K HN 0.440 nan 8.250 nan 0.000 0.487 163 R N 1.970 122.471 120.500 0.001 0.000 2.288 163 R HA 0.021 4.360 4.340 -0.001 0.000 0.330 163 R C -0.931 175.380 176.300 0.018 0.000 1.069 163 R CA 0.044 56.147 56.100 0.005 0.000 0.941 163 R CB 0.357 30.664 30.300 0.011 0.000 0.998 163 R HN 0.205 nan 8.270 nan 0.000 0.452 164 E N 2.546 122.746 120.200 -0.001 0.000 2.242 164 E HA 0.620 4.970 4.350 -0.001 0.000 0.275 164 E C -1.002 175.557 176.600 -0.069 0.000 1.002 164 E CA -0.855 55.541 56.400 -0.006 0.000 0.841 164 E CB 1.932 31.629 29.700 -0.004 0.000 1.109 164 E HN 0.700 nan 8.360 nan 0.000 0.394 165 A N 2.192 124.936 122.820 -0.127 0.000 2.604 165 A HA 0.491 4.811 4.320 -0.001 0.000 0.295 165 A C -1.447 175.880 177.584 -0.428 0.000 1.067 165 A CA -0.697 51.137 52.037 -0.338 0.000 0.683 165 A CB 1.072 19.743 19.000 -0.547 0.000 1.281 165 A HN 0.650 nan 8.150 nan 0.000 0.407 166 I N 0.877 121.191 120.570 -0.427 0.000 2.385 166 I HA 0.638 4.807 4.170 -0.001 0.000 0.294 166 I C -1.596 174.279 176.117 -0.402 0.000 0.988 166 I CA -0.660 60.477 61.300 -0.272 0.000 1.265 166 I CB 0.735 38.674 38.000 -0.102 0.000 1.388 166 I HN 0.614 nan 8.210 nan 0.000 0.480 167 Y N 7.219 127.566 120.300 0.078 0.000 2.331 167 Y HA 0.491 5.041 4.550 -0.001 0.000 0.334 167 Y C -0.434 175.616 175.900 0.250 0.000 0.960 167 Y CA -0.712 57.527 58.100 0.231 0.000 1.130 167 Y CB 1.817 40.513 38.460 0.395 0.000 1.164 167 Y HN 0.409 nan 8.280 nan 0.000 0.458 168 M N 5.638 125.427 119.600 0.315 0.000 2.078 168 M HA 0.489 4.969 4.480 -0.001 0.000 0.320 168 M C -1.336 174.978 176.300 0.023 0.000 0.969 168 M CA -0.419 54.915 55.300 0.056 0.000 0.929 168 M CB 1.219 33.835 32.600 0.026 0.000 1.504 168 M HN 0.340 nan 8.290 nan 0.000 0.419 169 I N 2.412 122.876 120.570 -0.177 0.000 2.359 169 I HA 0.434 4.603 4.170 -0.001 0.000 0.294 169 I C -0.554 175.346 176.117 -0.361 0.000 0.987 169 I CA -0.624 60.407 61.300 -0.448 0.000 1.225 169 I CB 1.278 38.649 38.000 -1.048 0.000 1.366 169 I HN 0.703 nan 8.210 nan 0.000 0.466 170 C N 6.517 125.599 119.300 -0.364 0.000 2.364 170 C HA 0.607 5.067 4.460 -0.001 0.000 0.324 170 C C -0.191 174.710 174.990 -0.149 0.000 1.234 170 C CA -0.658 58.302 59.018 -0.096 0.000 1.417 170 C CB 0.460 28.249 27.740 0.082 0.000 2.101 170 C HN 0.504 nan 8.230 nan 0.000 0.466 171 F N 1.623 121.715 119.950 0.236 0.000 2.450 171 F HA 0.548 5.074 4.527 -0.001 0.000 0.332 171 F C 0.950 176.788 175.800 0.065 0.000 1.093 171 F CA -0.625 57.478 58.000 0.171 0.000 1.003 171 F CB 0.864 39.919 39.000 0.092 0.000 1.151 171 F HN 0.433 nan 8.300 nan 0.000 0.474 172 R N 1.712 122.192 120.500 -0.033 0.000 2.643 172 R HA 0.068 4.408 4.340 -0.001 0.000 0.270 172 R C 0.943 177.122 176.300 -0.202 0.000 1.061 172 R CA -0.152 55.592 56.100 -0.594 0.000 1.107 172 R CB 0.522 30.523 30.300 -0.499 0.000 0.999 172 R HN 0.690 nan 8.270 nan 0.000 0.460 173 N N 2.342 120.909 118.700 -0.221 0.000 2.142 173 N HA -0.178 4.561 4.740 -0.001 0.000 0.186 173 N C 0.922 176.397 175.510 -0.057 0.000 1.023 173 N CA 1.484 54.489 53.050 -0.075 0.000 0.852 173 N CB -0.192 38.263 38.487 -0.053 0.000 0.998 173 N HN 0.669 nan 8.380 nan 0.000 0.424 174 D N 0.908 121.258 120.400 -0.084 0.000 2.389 174 D HA -0.158 4.482 4.640 -0.001 0.000 0.221 174 D C 1.516 177.792 176.300 -0.038 0.000 0.974 174 D CA 0.528 54.496 54.000 -0.054 0.000 0.923 174 D CB -0.301 40.464 40.800 -0.058 0.000 0.892 174 D HN 0.328 nan 8.370 nan 0.000 0.518 175 L N -0.103 121.100 121.223 -0.033 0.000 2.529 175 L HA 0.062 4.402 4.340 -0.001 0.000 0.223 175 L C 0.860 177.719 176.870 -0.019 0.000 1.113 175 L CA -0.136 54.695 54.840 -0.015 0.000 0.861 175 L CB -0.739 41.332 42.059 0.020 0.000 1.012 175 L HN 0.015 nan 8.230 nan 0.000 0.461 176 N N 1.817 120.510 118.700 -0.011 0.000 2.689 176 N HA -0.208 4.531 4.740 -0.001 0.000 0.263 176 N C -0.241 175.254 175.510 -0.025 0.000 0.987 176 N CA -0.327 52.720 53.050 -0.004 0.000 0.782 176 N CB -0.224 38.261 38.487 -0.002 0.000 0.903 176 N HN 0.128 nan 8.380 nan 0.000 0.547 177 I N 2.137 122.666 120.570 -0.069 0.000 2.363 177 I HA -0.014 4.156 4.170 -0.001 0.000 0.292 177 I C 1.223 177.255 176.117 -0.142 0.000 1.075 177 I CA 0.711 61.883 61.300 -0.214 0.000 1.333 177 I CB 1.278 38.897 38.000 -0.635 0.000 1.415 177 I HN 0.441 nan 8.210 nan 0.000 0.502 178 Q N 3.853 123.603 119.800 -0.084 0.000 2.189 178 Q HA 0.085 4.425 4.340 -0.001 0.000 0.223 178 Q C 0.489 176.451 176.000 -0.062 0.000 0.828 178 Q CA 0.004 55.793 55.803 -0.023 0.000 0.967 178 Q CB 0.515 29.265 28.738 0.019 0.000 1.139 178 Q HN 0.671 nan 8.270 nan 0.000 0.497 179 N N -0.098 118.521 118.700 -0.135 0.000 2.389 179 N HA 0.032 4.772 4.740 -0.001 0.000 0.260 179 N C -0.741 174.638 175.510 -0.219 0.000 1.191 179 N CA -0.358 52.585 53.050 -0.178 0.000 0.885 179 N CB -0.151 38.186 38.487 -0.251 0.000 1.162 179 N HN -0.004 nan 8.380 nan 0.000 0.512 180 F N 2.891 122.609 119.950 -0.387 0.000 2.443 180 F HA 0.286 4.813 4.527 -0.001 0.000 0.353 180 F C 0.103 175.695 175.800 -0.347 0.000 1.101 180 F CA -0.334 57.412 58.000 -0.424 0.000 1.226 180 F CB 0.817 39.480 39.000 -0.561 0.000 1.140 180 F HN 0.223 nan 8.300 nan 0.000 0.557 181 Q N 4.784 123.739 119.800 -1.409 0.000 2.377 181 Q HA 0.402 4.742 4.340 -0.001 0.000 0.279 181 Q C -1.748 173.582 176.000 -1.116 0.000 1.049 181 Q CA -0.922 54.333 55.803 -0.915 0.000 0.825 181 Q CB 1.830 30.321 28.738 -0.411 0.000 1.401 181 Q HN 0.529 nan 8.270 nan 0.000 0.404 182 F N 1.469 121.132 119.950 -0.477 0.000 2.410 182 F HA 0.350 4.877 4.527 -0.000 0.000 0.334 182 F C -1.776 173.928 175.800 -0.159 0.000 1.134 182 F CA -1.658 56.191 58.000 -0.251 0.000 1.227 182 F CB 0.301 39.272 39.000 -0.049 0.000 1.194 182 F HN 0.401 nan 8.300 nan 0.000 0.571 183 P HA 0.017 nan 4.420 nan 0.000 0.268 183 P C -0.927 176.535 177.300 0.271 0.000 1.205 183 P CA -0.205 62.971 63.100 0.127 0.000 0.771 183 P CB 0.441 32.213 31.700 0.121 0.000 0.858 184 K N 4.049 124.538 120.400 0.148 0.000 2.218 184 K HA 0.337 4.657 4.320 -0.001 0.000 0.276 184 K C -2.220 174.407 176.600 0.045 0.000 1.022 184 K CA -1.846 54.499 56.287 0.097 0.000 0.946 184 K CB -0.339 32.174 32.500 0.021 0.000 1.000 184 K HN 0.300 nan 8.250 nan 0.000 0.468 185 P HA 0.231 nan 4.420 nan 0.000 0.272 185 P C -0.803 176.359 177.300 -0.231 0.000 1.240 185 P CA -0.206 62.580 63.100 -0.523 0.000 0.791 185 P CB 0.339 31.811 31.700 -0.381 0.000 0.978 186 F N -3.248 116.467 119.950 -0.393 0.000 2.693 186 F HA 0.451 4.978 4.527 -0.001 0.000 0.309 186 F C -0.434 175.247 175.800 -0.197 0.000 1.129 186 F CA -1.527 56.326 58.000 -0.244 0.000 0.948 186 F CB 0.845 39.710 39.000 -0.225 0.000 1.315 186 F HN 0.186 nan 8.300 nan 0.000 0.447 187 E N 1.636 121.884 120.200 0.080 0.000 2.529 187 E HA 0.130 4.479 4.350 -0.001 0.000 0.259 187 E C -1.111 175.495 176.600 0.011 0.000 0.966 187 E CA -0.360 56.051 56.400 0.018 0.000 0.937 187 E CB 0.783 30.517 29.700 0.056 0.000 0.923 187 E HN 0.656 nan 8.360 nan 0.000 0.468 188 L N 4.835 126.008 121.223 -0.084 0.000 2.305 188 L HA 0.208 4.548 4.340 -0.001 0.000 0.281 188 L C -0.307 176.475 176.870 -0.147 0.000 1.085 188 L CA 0.017 54.758 54.840 -0.164 0.000 0.813 188 L CB 0.850 42.747 42.059 -0.270 0.000 1.157 188 L HN 0.589 nan 8.230 nan 0.000 0.436 189 N N 0.760 119.358 118.700 -0.170 0.000 2.451 189 N HA 0.233 4.973 4.740 -0.001 0.000 0.271 189 N C -0.888 174.536 175.510 -0.144 0.000 1.410 189 N CA -0.496 52.523 53.050 -0.052 0.000 0.884 189 N CB 0.660 39.194 38.487 0.077 0.000 1.332 189 N HN 0.449 nan 8.380 nan 0.000 0.498 190 T N 0.231 114.442 114.554 -0.573 0.000 2.912 190 T HA 0.613 4.962 4.350 -0.001 0.000 0.299 190 T C -1.363 172.814 174.700 -0.871 0.000 1.052 190 T CA -0.337 61.529 62.100 -0.389 0.000 0.996 190 T CB 1.173 69.927 68.868 -0.190 0.000 1.070 190 T HN 0.055 nan 8.240 nan 0.000 0.465 191 F N 0.051 119.997 119.950 -0.007 0.000 2.664 191 F HA 0.477 5.004 4.527 -0.001 0.000 0.329 191 F C 1.436 177.215 175.800 -0.036 0.000 1.090 191 F CA -1.171 56.820 58.000 -0.015 0.000 0.978 191 F CB 0.338 39.336 39.000 -0.004 0.000 1.378 191 F HN 0.278 nan 8.300 nan 0.000 0.495 192 V N 1.061 121.055 119.914 0.133 0.000 2.317 192 V HA -0.335 3.785 4.120 -0.001 0.000 0.251 192 V C 2.181 178.267 176.094 -0.014 0.000 1.065 192 V CA 2.638 64.930 62.300 -0.013 0.000 1.049 192 V CB -0.982 30.794 31.823 -0.078 0.000 0.651 192 V HN 0.808 nan 8.190 nan 0.000 0.450 193 K N -0.012 120.419 120.400 0.052 0.000 2.362 193 K HA -0.159 4.161 4.320 -0.001 0.000 0.200 193 K C 1.304 177.923 176.600 0.031 0.000 1.046 193 K CA 1.789 58.094 56.287 0.030 0.000 0.952 193 K CB -0.311 32.213 32.500 0.041 0.000 0.753 193 K HN 0.416 nan 8.250 nan 0.000 0.466 194 D N 0.893 121.327 120.400 0.056 0.000 2.347 194 D HA 0.016 4.656 4.640 -0.001 0.000 0.213 194 D C 1.432 177.736 176.300 0.006 0.000 0.985 194 D CA 0.733 54.759 54.000 0.043 0.000 0.879 194 D CB 0.312 41.156 40.800 0.073 0.000 0.919 194 D HN 0.329 nan 8.370 nan 0.000 0.526 195 L N 0.086 121.299 121.223 -0.018 0.000 2.731 195 L HA 0.223 4.562 4.340 -0.001 0.000 0.240 195 L C 0.862 177.705 176.870 -0.045 0.000 1.120 195 L CA -0.052 54.765 54.840 -0.037 0.000 0.913 195 L CB 0.459 42.481 42.059 -0.061 0.000 1.213 195 L HN -0.168 nan 8.230 nan 0.000 0.515 196 L N 1.129 122.325 121.223 -0.045 0.000 2.473 196 L HA 0.174 4.514 4.340 -0.001 0.000 0.268 196 L C 0.043 176.891 176.870 -0.037 0.000 1.215 196 L CA -0.077 54.736 54.840 -0.046 0.000 0.823 196 L CB 0.496 42.530 42.059 -0.041 0.000 1.099 196 L HN 0.030 nan 8.230 nan 0.000 0.483 197 L N 1.106 122.302 121.223 -0.046 0.000 2.400 197 L HA 0.463 4.803 4.340 -0.001 0.000 0.264 197 L C -2.193 174.653 176.870 -0.041 0.000 1.061 197 L CA -2.059 52.745 54.840 -0.059 0.000 0.799 197 L CB 0.344 42.329 42.059 -0.123 0.000 1.240 197 L HN 0.316 nan 8.230 nan 0.000 0.461 198 P HA 0.019 nan 4.420 nan 0.000 0.266 198 P C -0.027 177.265 177.300 -0.013 0.000 1.215 198 P CA -0.028 63.060 63.100 -0.019 0.000 0.763 198 P CB 0.383 32.072 31.700 -0.018 0.000 0.806 199 D N 1.507 121.908 120.400 0.001 0.000 2.332 199 D HA -0.150 4.489 4.640 -0.001 0.000 0.209 199 D C 1.238 177.554 176.300 0.027 0.000 0.988 199 D CA 1.394 55.404 54.000 0.016 0.000 0.912 199 D CB 0.119 40.932 40.800 0.022 0.000 0.899 199 D HN 0.338 nan 8.370 nan 0.000 0.477 200 S N 0.512 116.222 115.700 0.016 0.000 2.368 200 S HA -0.151 4.319 4.470 -0.001 0.000 0.225 200 S C 1.638 176.257 174.600 0.032 0.000 1.030 200 S CA 0.838 59.051 58.200 0.021 0.000 0.999 200 S CB -0.133 63.071 63.200 0.008 0.000 0.844 200 S HN 0.419 nan 8.310 nan 0.000 0.459 201 E N 0.852 121.059 120.200 0.012 0.000 2.502 201 E HA 0.040 4.390 4.350 -0.001 0.000 0.194 201 E C 0.892 177.555 176.600 0.105 0.000 1.062 201 E CA 0.431 56.836 56.400 0.009 0.000 0.867 201 E CB 0.204 29.856 29.700 -0.079 0.000 0.888 201 E HN 0.547 nan 8.360 nan 0.000 0.510 202 V N -2.896 117.093 119.914 0.126 0.000 3.166 202 V HA 0.225 4.344 4.120 -0.001 0.000 0.332 202 V C 1.233 177.405 176.094 0.129 0.000 1.434 202 V CA -0.299 62.102 62.300 0.168 0.000 1.121 202 V CB 0.487 32.340 31.823 0.050 0.000 1.062 202 V HN -0.044 nan 8.190 nan 0.000 0.489 203 E N 2.022 122.332 120.200 0.183 0.000 2.267 203 E HA -0.242 4.107 4.350 -0.001 0.000 0.197 203 E C 1.924 178.609 176.600 0.141 0.000 0.998 203 E CA 1.979 58.455 56.400 0.127 0.000 0.830 203 E CB -0.222 29.542 29.700 0.107 0.000 0.751 203 E HN 1.053 nan 8.360 nan 0.000 0.491 204 H N -1.812 117.301 119.070 0.071 0.000 2.529 204 H HA 0.066 4.622 4.556 -0.001 0.000 0.277 204 H C 1.687 177.072 175.328 0.094 0.000 0.999 204 H CA 0.550 56.643 56.048 0.075 0.000 1.256 204 H CB -0.007 29.801 29.762 0.077 0.000 1.402 204 H HN 0.145 nan 8.280 nan 0.000 0.566 205 L N 0.953 121.933 121.223 -0.405 0.000 2.446 205 L HA 0.109 4.449 4.340 -0.001 0.000 0.219 205 L C 0.309 177.167 176.870 -0.019 0.000 1.116 205 L CA -0.296 54.413 54.840 -0.219 0.000 0.844 205 L CB 0.261 42.212 42.059 -0.180 0.000 0.970 205 L HN 0.123 nan 8.230 nan 0.000 0.457 206 V N 1.580 121.500 119.914 0.010 0.000 2.788 206 V HA -0.030 4.089 4.120 -0.001 0.000 0.307 206 V C 0.207 176.333 176.094 0.053 0.000 1.069 206 V CA 0.676 63.012 62.300 0.060 0.000 1.173 206 V CB 0.926 32.783 31.823 0.057 0.000 0.925 206 V HN 0.066 nan 8.190 nan 0.000 0.492 207 I N 3.006 123.622 120.570 0.077 0.000 2.730 207 I HA 0.450 4.620 4.170 -0.001 0.000 0.298 207 I C -0.984 175.159 176.117 0.045 0.000 1.089 207 I CA -0.473 60.843 61.300 0.027 0.000 1.041 207 I CB 2.366 40.334 38.000 -0.053 0.000 1.235 207 I HN 0.588 nan 8.210 nan 0.000 0.423 208 D N 4.755 125.163 120.400 0.013 0.000 2.378 208 D HA 0.239 4.879 4.640 -0.001 0.000 0.265 208 D C -0.850 175.451 176.300 0.001 0.000 1.229 208 D CA -0.527 53.485 54.000 0.020 0.000 0.914 208 D CB 0.770 41.582 40.800 0.020 0.000 1.140 208 D HN 0.209 nan 8.370 nan 0.000 0.516 209 R N 3.139 123.641 120.500 0.003 0.000 2.202 209 R HA 0.216 4.556 4.340 -0.001 0.000 0.334 209 R C 0.623 176.924 176.300 0.002 0.000 1.036 209 R CA -0.559 55.535 56.100 -0.011 0.000 0.878 209 R CB 1.150 31.436 30.300 -0.022 0.000 1.067 209 R HN 0.184 nan 8.270 nan 0.000 0.457 210 K N 1.135 121.533 120.400 -0.003 0.000 2.574 210 K HA -0.089 4.231 4.320 -0.001 0.000 0.193 210 K C 0.766 177.366 176.600 -0.001 0.000 1.035 210 K CA 0.797 57.084 56.287 -0.000 0.000 0.982 210 K CB 0.053 32.552 32.500 -0.002 0.000 0.795 210 K HN 0.539 nan 8.250 nan 0.000 0.491 211 D N -0.188 120.211 120.400 -0.002 0.000 2.501 211 D HA -0.030 4.610 4.640 -0.001 0.000 0.226 211 D C 0.069 176.372 176.300 0.005 0.000 1.198 211 D CA -0.328 53.671 54.000 -0.002 0.000 0.830 211 D CB -0.192 40.604 40.800 -0.007 0.000 1.014 211 D HN 0.123 nan 8.370 nan 0.000 0.496 212 L N 0.819 122.049 121.223 0.012 0.000 2.453 212 L HA 0.251 4.590 4.340 -0.001 0.000 0.272 212 L C -1.007 175.866 176.870 0.005 0.000 1.182 212 L CA -0.123 54.730 54.840 0.021 0.000 0.858 212 L CB 0.988 43.066 42.059 0.031 0.000 1.120 212 L HN -0.190 nan 8.230 nan 0.000 0.474 213 V N 6.207 126.119 119.914 -0.004 0.000 2.462 213 V HA 0.272 4.392 4.120 -0.001 0.000 0.288 213 V C 0.068 176.143 176.094 -0.032 0.000 1.020 213 V CA -0.725 61.565 62.300 -0.016 0.000 0.857 213 V CB 1.532 33.344 31.823 -0.018 0.000 1.013 213 V HN 0.716 nan 8.190 nan 0.000 0.431 214 M N 3.599 123.181 119.600 -0.031 0.000 2.228 214 M HA 0.276 4.755 4.480 -0.001 0.000 0.351 214 M C 1.044 177.316 176.300 -0.047 0.000 1.233 214 M CA 0.296 55.570 55.300 -0.044 0.000 1.129 214 M CB 0.641 33.221 32.600 -0.033 0.000 1.604 214 M HN 0.799 nan 8.290 nan 0.000 0.457 215 T N -1.644 112.873 114.554 -0.062 0.000 3.058 215 T HA 0.353 4.702 4.350 -0.001 0.000 0.278 215 T C 0.192 174.860 174.700 -0.053 0.000 0.974 215 T CA -0.381 61.685 62.100 -0.056 0.000 0.893 215 T CB 0.289 69.116 68.868 -0.068 0.000 1.138 215 T HN 0.615 nan 8.240 nan 0.000 0.529 216 N N 1.161 119.829 118.700 -0.054 0.000 2.815 216 N HA 0.170 4.909 4.740 -0.001 0.000 0.253 216 N C -1.810 173.676 175.510 -0.040 0.000 1.202 216 N CA -0.518 52.505 53.050 -0.045 0.000 0.925 216 N CB 2.520 40.975 38.487 -0.052 0.000 1.622 216 N HN 0.346 nan 8.380 nan 0.000 0.497 217 Q N 0.878 120.660 119.800 -0.030 0.000 2.340 217 Q HA 0.116 4.455 4.340 -0.001 0.000 0.249 217 Q C -0.298 175.687 176.000 -0.024 0.000 0.957 217 Q CA -0.189 55.599 55.803 -0.025 0.000 0.882 217 Q CB 0.893 29.619 28.738 -0.020 0.000 1.235 217 Q HN 0.426 nan 8.270 nan 0.000 0.439 218 E N 2.505 122.692 120.200 -0.021 0.000 2.442 218 E HA 0.059 4.408 4.350 -0.001 0.000 0.262 218 E C -0.600 175.988 176.600 -0.020 0.000 1.004 218 E CA 0.088 56.478 56.400 -0.018 0.000 0.928 218 E CB 0.277 29.969 29.700 -0.013 0.000 0.937 218 E HN 0.466 nan 8.360 nan 0.000 0.446 219 I N 1.211 121.768 120.570 -0.021 0.000 2.834 219 I HA 0.300 4.470 4.170 -0.001 0.000 0.305 219 I C 1.148 177.242 176.117 -0.039 0.000 1.008 219 I CA -0.696 60.586 61.300 -0.029 0.000 1.273 219 I CB 1.258 39.239 38.000 -0.032 0.000 1.432 219 I HN 0.597 nan 8.210 nan 0.000 0.557 220 E N 3.438 123.611 120.200 -0.044 0.000 2.035 220 E HA -0.012 4.338 4.350 -0.001 0.000 0.191 220 E C 0.308 176.862 176.600 -0.077 0.000 0.966 220 E CA 0.720 57.090 56.400 -0.050 0.000 0.823 220 E CB -0.484 29.192 29.700 -0.041 0.000 0.791 220 E HN 0.827 nan 8.360 nan 0.000 0.459 221 Q N 1.344 121.091 119.800 -0.089 0.000 2.317 221 Q HA 0.319 4.659 4.340 -0.001 0.000 0.229 221 Q C -0.037 175.835 176.000 -0.213 0.000 0.984 221 Q CA -0.178 55.544 55.803 -0.134 0.000 0.911 221 Q CB 0.973 29.648 28.738 -0.105 0.000 1.217 221 Q HN 0.324 nan 8.270 nan 0.000 0.501 222 T N -1.297 113.031 114.554 -0.376 0.000 2.874 222 T HA 0.553 4.903 4.350 -0.001 0.000 0.281 222 T C -0.037 174.367 174.700 -0.493 0.000 0.994 222 T CA -0.741 60.931 62.100 -0.713 0.000 1.015 222 T CB 1.177 69.067 68.868 -1.629 0.000 1.028 222 T HN 0.722 nan 8.240 nan 0.000 0.523 223 T N -1.687 112.682 114.554 -0.308 0.000 2.932 223 T HA 0.512 4.862 4.350 -0.001 0.000 0.318 223 T C -3.055 171.881 174.700 0.394 0.000 1.265 223 T CA -1.581 60.571 62.100 0.086 0.000 1.036 223 T CB 1.994 70.886 68.868 0.041 0.000 1.209 223 T HN 0.450 nan 8.240 nan 0.000 0.484 224 P HA 0.241 nan 4.420 nan 0.000 0.226 224 P C -0.612 176.748 177.300 0.100 0.000 1.758 224 P CA -0.184 63.028 63.100 0.187 0.000 0.896 224 P CB -0.678 31.075 31.700 0.088 0.000 1.784 225 K N -1.539 118.934 120.400 0.122 0.000 2.571 225 K HA 0.528 4.848 4.320 -0.001 0.000 0.289 225 K C -0.924 175.736 176.600 0.100 0.000 1.028 225 K CA -0.828 55.508 56.287 0.081 0.000 0.895 225 K CB 0.479 33.018 32.500 0.065 0.000 1.534 225 K HN -0.142 nan 8.250 nan 0.000 0.421 226 T N -1.039 113.567 114.554 0.087 0.000 2.744 226 T HA 0.384 4.734 4.350 -0.001 0.000 0.291 226 T C 0.015 174.834 174.700 0.198 0.000 0.957 226 T CA -0.702 61.475 62.100 0.128 0.000 1.002 226 T CB 0.812 69.703 68.868 0.039 0.000 0.919 226 T HN 0.632 nan 8.240 nan 0.000 0.468 227 V N 3.234 123.279 119.914 0.218 0.000 2.334 227 V HA 0.567 4.687 4.120 -0.001 0.000 0.281 227 V C 0.239 176.395 176.094 0.104 0.000 1.016 227 V CA -1.134 61.248 62.300 0.137 0.000 0.832 227 V CB 0.960 32.826 31.823 0.071 0.000 0.999 227 V HN 1.035 nan 8.190 nan 0.000 0.439 228 R N 4.074 124.548 120.500 -0.044 0.000 2.490 228 R HA 0.479 4.819 4.340 -0.001 0.000 0.280 228 R C 0.122 176.286 176.300 -0.226 0.000 1.077 228 R CA -0.240 55.641 56.100 -0.366 0.000 1.065 228 R CB 1.172 31.210 30.300 -0.436 0.000 1.003 228 R HN 0.954 nan 8.270 nan 0.000 0.470 229 L N 2.003 123.068 121.223 -0.264 0.000 2.653 229 L HA 0.400 4.740 4.340 -0.001 0.000 0.230 229 L C 0.966 177.745 176.870 -0.153 0.000 1.055 229 L CA 0.253 55.000 54.840 -0.155 0.000 0.880 229 L CB 0.941 42.933 42.059 -0.112 0.000 1.195 229 L HN 0.828 nan 8.230 nan 0.000 0.492 230 G N -0.239 108.436 108.800 -0.209 0.000 2.663 230 G HA2 0.643 4.603 3.960 -0.001 0.000 0.299 230 G HA3 0.643 4.603 3.960 -0.001 0.000 0.299 230 G C -2.047 172.752 174.900 -0.168 0.000 1.372 230 G CA -0.310 44.699 45.100 -0.151 0.000 0.781 230 G HN -0.175 nan 8.290 nan 0.000 0.491 231 I N -0.773 119.743 120.570 -0.090 0.000 2.769 231 I HA 0.665 4.834 4.170 -0.001 0.000 0.298 231 I C -0.590 175.531 176.117 0.005 0.000 1.128 231 I CA -0.902 60.365 61.300 -0.054 0.000 1.031 231 I CB 2.387 40.355 38.000 -0.053 0.000 1.235 231 I HN 0.428 nan 8.210 nan 0.000 0.423 232 V N 4.468 124.412 119.914 0.049 0.000 2.914 232 V HA 0.884 5.004 4.120 -0.001 0.000 0.314 232 V C 0.601 176.714 176.094 0.033 0.000 1.084 232 V CA 0.611 62.947 62.300 0.061 0.000 0.963 232 V CB 1.516 33.420 31.823 0.135 0.000 1.025 232 V HN 1.065 nan 8.190 nan 0.000 0.432 233 G N 4.878 113.683 108.800 0.010 0.000 2.596 233 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.295 233 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.295 233 G C 0.421 175.323 174.900 0.002 0.000 1.240 233 G CA 0.773 45.874 45.100 0.001 0.000 0.985 233 G HN 0.817 nan 8.290 nan 0.000 0.555 234 K N 1.761 122.163 120.400 0.003 0.000 2.446 234 K HA 0.408 4.728 4.320 -0.001 0.000 0.203 234 K C 1.592 178.194 176.600 0.003 0.000 1.027 234 K CA 0.695 56.983 56.287 0.001 0.000 1.166 234 K CB 0.140 32.641 32.500 0.001 0.000 0.869 234 K HN 1.865 nan 8.250 nan 0.000 0.504 235 G N 1.492 110.297 108.800 0.008 0.000 2.168 235 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.257 235 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.257 235 G C 0.534 175.444 174.900 0.018 0.000 0.997 235 G CA 0.109 45.213 45.100 0.006 0.000 0.708 235 G HN 0.518 nan 8.290 nan 0.000 0.520 236 G N -1.057 107.758 108.800 0.025 0.000 2.529 236 G HA2 0.446 4.405 3.960 -0.001 0.000 0.277 236 G HA3 0.446 4.405 3.960 -0.001 0.000 0.277 236 G C 0.329 175.258 174.900 0.048 0.000 1.383 236 G CA -0.139 44.979 45.100 0.031 0.000 1.050 236 G HN 0.593 nan 8.290 nan 0.000 0.526 237 Q N -0.631 119.198 119.800 0.048 0.000 2.286 237 Q HA 0.359 4.699 4.340 -0.001 0.000 0.290 237 Q C 1.229 177.274 176.000 0.075 0.000 1.049 237 Q CA 1.132 56.971 55.803 0.060 0.000 0.923 237 Q CB 0.695 29.462 28.738 0.049 0.000 1.183 237 Q HN 1.114 nan 8.270 nan 0.000 0.383 238 G N 2.710 111.572 108.800 0.103 0.000 2.179 238 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.260 238 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.260 238 G C 0.128 175.182 174.900 0.257 0.000 0.977 238 G CA 0.348 45.541 45.100 0.155 0.000 0.641 238 G HN 0.722 nan 8.290 nan 0.000 0.533 239 E N -0.358 119.957 120.200 0.191 0.000 2.869 239 E HA 0.265 4.615 4.350 -0.001 0.000 0.207 239 E C 0.414 177.090 176.600 0.128 0.000 0.986 239 E CA -0.353 56.170 56.400 0.204 0.000 1.131 239 E CB 0.637 30.391 29.700 0.090 0.000 1.098 239 E HN 0.492 nan 8.360 nan 0.000 0.459 240 R N 0.890 121.429 120.500 0.064 0.000 2.532 240 R HA 0.443 4.783 4.340 -0.001 0.000 0.297 240 R C -0.910 175.172 176.300 -0.363 0.000 0.984 240 R CA -0.801 55.212 56.100 -0.145 0.000 0.884 240 R CB 1.607 31.837 30.300 -0.117 0.000 1.182 240 R HN -0.061 nan 8.270 nan 0.000 0.442 241 I N 3.243 123.525 120.570 -0.480 0.000 2.365 241 I HA 0.279 4.449 4.170 -0.001 0.000 0.291 241 I C -0.423 175.307 176.117 -0.644 0.000 1.004 241 I CA -0.276 60.704 61.300 -0.534 0.000 1.311 241 I CB 0.362 38.151 38.000 -0.351 0.000 1.401 241 I HN 0.419 nan 8.210 nan 0.000 0.491 242 Y N 2.457 122.475 120.300 -0.469 0.000 2.621 242 Y HA 0.573 5.123 4.550 -0.001 0.000 0.334 242 Y C 0.544 176.385 175.900 -0.097 0.000 1.074 242 Y CA -0.944 56.983 58.100 -0.288 0.000 1.149 242 Y CB 1.544 39.795 38.460 -0.349 0.000 1.302 242 Y HN 0.458 nan 8.280 nan 0.000 0.501 243 S N -0.387 115.425 115.700 0.187 0.000 2.554 243 S HA 0.183 4.653 4.470 -0.001 0.000 0.278 243 S C 0.863 175.612 174.600 0.248 0.000 1.242 243 S CA -0.112 58.185 58.200 0.163 0.000 1.051 243 S CB 0.501 63.753 63.200 0.087 0.000 0.986 243 S HN 0.804 nan 8.310 nan 0.000 0.502 244 T N 2.030 116.695 114.554 0.185 0.000 3.148 244 T HA 0.126 4.475 4.350 -0.001 0.000 0.253 244 T C 1.518 176.277 174.700 0.099 0.000 1.134 244 T CA 0.170 62.351 62.100 0.135 0.000 1.051 244 T CB -0.124 68.788 68.868 0.072 0.000 0.959 244 T HN 0.496 nan 8.240 nan 0.000 0.525 245 R N 1.414 121.956 120.500 0.070 0.000 2.200 245 R HA 0.368 4.708 4.340 -0.001 0.000 0.208 245 R C 1.347 177.638 176.300 -0.015 0.000 1.033 245 R CA 0.545 56.638 56.100 -0.012 0.000 1.000 245 R CB -0.605 29.671 30.300 -0.039 0.000 0.906 245 R HN 0.546 nan 8.270 nan 0.000 0.462 246 G N -0.455 108.410 108.800 0.109 0.000 2.890 246 G HA2 0.425 4.385 3.960 -0.001 0.000 0.189 246 G HA3 0.425 4.385 3.960 -0.001 0.000 0.189 246 G C -0.071 174.994 174.900 0.276 0.000 1.342 246 G CA -0.274 44.934 45.100 0.181 0.000 1.026 246 G HN 0.237 nan 8.290 nan 0.000 0.579 247 I N -2.308 118.391 120.570 0.214 0.000 3.204 247 I HA 0.823 4.992 4.170 -0.001 0.000 0.313 247 I C 0.221 176.401 176.117 0.105 0.000 1.082 247 I CA -1.258 60.123 61.300 0.135 0.000 1.033 247 I CB 1.888 39.926 38.000 0.064 0.000 1.304 247 I HN 0.527 nan 8.210 nan 0.000 0.536 248 A N 2.522 125.365 122.820 0.039 0.000 2.304 248 A HA 0.651 4.971 4.320 -0.001 0.000 0.301 248 A C 0.135 177.700 177.584 -0.031 0.000 1.132 248 A CA -0.839 51.231 52.037 0.056 0.000 0.819 248 A CB 0.419 19.394 19.000 -0.041 0.000 1.094 248 A HN 0.767 nan 8.150 nan 0.000 0.492 249 I N -0.897 119.611 120.570 -0.103 0.000 3.418 249 I HA 0.376 4.545 4.170 -0.001 0.000 0.279 249 I C 0.304 176.372 176.117 -0.080 0.000 1.143 249 I CA -0.527 60.656 61.300 -0.195 0.000 0.983 249 I CB 0.012 37.781 38.000 -0.386 0.000 1.558 249 I HN 0.445 nan 8.210 nan 0.000 0.766 250 T N 3.400 117.912 114.554 -0.070 0.000 2.901 250 T HA 0.302 4.652 4.350 -0.001 0.000 0.301 250 T C -0.119 174.572 174.700 -0.015 0.000 1.012 250 T CA -0.252 61.830 62.100 -0.030 0.000 1.135 250 T CB 0.398 69.254 68.868 -0.021 0.000 0.936 250 T HN 0.186 nan 8.240 nan 0.000 0.539 251 L N 4.330 125.556 121.223 0.005 0.000 2.290 251 L HA 0.353 4.693 4.340 -0.001 0.000 0.284 251 L C 0.756 177.637 176.870 0.018 0.000 1.078 251 L CA 0.079 54.932 54.840 0.022 0.000 0.815 251 L CB 0.686 42.774 42.059 0.048 0.000 1.162 251 L HN 0.799 nan 8.230 nan 0.000 0.435 252 S N 1.644 117.351 115.700 0.011 0.000 2.593 252 S HA 0.740 5.210 4.470 -0.001 0.000 0.297 252 S C 0.750 175.333 174.600 -0.029 0.000 1.112 252 S CA -0.208 57.995 58.200 0.005 0.000 1.043 252 S CB 1.758 64.972 63.200 0.024 0.000 1.054 252 S HN 0.620 nan 8.310 nan 0.000 0.516 253 A N 0.527 123.294 122.820 -0.089 0.000 2.021 253 A HA 0.245 4.564 4.320 -0.001 0.000 0.216 253 A C 0.794 178.100 177.584 -0.464 0.000 1.163 253 A CA 0.494 52.358 52.037 -0.289 0.000 0.676 253 A CB -0.571 18.182 19.000 -0.411 0.000 0.818 253 A HN 0.861 nan 8.150 nan 0.000 0.453 254 Y N -0.649 119.667 120.300 0.027 0.000 2.527 254 Y HA 0.338 4.888 4.550 -0.001 0.000 0.247 254 Y C 1.551 177.460 175.900 0.014 0.000 1.138 254 Y CA -0.865 57.248 58.100 0.020 0.000 1.228 254 Y CB -0.214 38.259 38.460 0.022 0.000 1.252 254 Y HN 0.225 nan 8.280 nan 0.000 0.531 255 G N 0.627 109.496 108.800 0.115 0.000 2.474 255 G HA2 0.326 4.286 3.960 -0.001 0.000 0.233 255 G HA3 0.326 4.286 3.960 -0.001 0.000 0.233 255 G C 0.720 175.656 174.900 0.060 0.000 1.278 255 G CA 0.454 45.600 45.100 0.076 0.000 0.861 255 G HN 0.382 nan 8.290 nan 0.000 0.567 256 G N -0.436 108.395 108.800 0.051 0.000 3.019 256 G HA2 0.782 4.742 3.960 -0.001 0.000 0.152 256 G HA3 0.782 4.742 3.960 -0.001 0.000 0.152 256 G C 0.580 175.496 174.900 0.026 0.000 1.320 256 G CA 0.156 45.277 45.100 0.035 0.000 1.013 256 G HN 2.093 nan 8.290 nan 0.000 0.593 257 G N -1.601 107.209 108.800 0.016 0.000 2.755 257 G HA2 0.019 3.979 3.960 -0.001 0.000 0.686 257 G HA3 0.019 3.979 3.960 -0.001 0.000 0.686 257 G C 0.645 175.527 174.900 -0.030 0.000 1.427 257 G CA 0.167 45.274 45.100 0.013 0.000 0.873 257 G HN 1.297 nan 8.290 nan 0.000 0.580 258 I N 0.148 120.659 120.570 -0.098 0.000 2.264 258 I HA 0.084 4.254 4.170 -0.001 0.000 0.248 258 I C 1.690 177.628 176.117 -0.298 0.000 1.111 258 I CA 1.283 62.437 61.300 -0.245 0.000 1.382 258 I CB -0.286 37.471 38.000 -0.405 0.000 1.060 258 I HN 0.416 nan 8.210 nan 0.000 0.418 259 F N 1.875 121.799 119.950 -0.044 0.000 2.974 259 F HA 0.497 5.024 4.527 -0.001 0.000 0.292 259 F C 1.190 176.932 175.800 -0.096 0.000 1.209 259 F CA -0.387 57.575 58.000 -0.063 0.000 1.366 259 F CB -1.254 37.719 39.000 -0.045 0.000 1.033 259 F HN -0.024 nan 8.300 nan 0.000 0.516 260 A N 1.028 123.854 122.820 0.009 0.000 2.583 260 A HA 0.057 4.377 4.320 -0.001 0.000 0.249 260 A C 1.354 178.864 177.584 -0.123 0.000 1.035 260 A CA 0.620 52.633 52.037 -0.040 0.000 0.777 260 A CB -0.284 18.686 19.000 -0.049 0.000 0.942 260 A HN 0.842 nan 8.150 nan 0.000 0.516 261 K N -0.395 119.968 120.400 -0.063 0.000 3.467 261 K HA -0.279 4.041 4.320 -0.001 0.000 0.375 261 K C 1.482 178.043 176.600 -0.065 0.000 0.589 261 K CA 2.420 58.665 56.287 -0.070 0.000 1.651 261 K CB -1.891 30.554 32.500 -0.091 0.000 1.135 261 K HN 1.105 nan 8.250 nan 0.000 0.459 262 T N -1.613 112.871 114.554 -0.118 0.000 3.039 262 T HA 0.386 4.736 4.350 -0.001 0.000 0.250 262 T C 0.962 175.712 174.700 0.083 0.000 1.052 262 T CA 1.290 63.381 62.100 -0.015 0.000 1.125 262 T CB 0.650 69.492 68.868 -0.043 0.000 0.908 262 T HN 1.052 nan 8.240 nan 0.000 0.473 263 G N -0.321 108.504 108.800 0.040 0.000 2.661 263 G HA2 0.341 4.300 3.960 -0.001 0.000 0.685 263 G HA3 0.341 4.300 3.960 -0.001 0.000 0.685 263 G C -0.145 174.605 174.900 -0.250 0.000 1.298 263 G CA -0.530 44.534 45.100 -0.060 0.000 0.855 263 G HN 0.965 nan 8.290 nan 0.000 0.560 264 G N -0.969 107.391 108.800 -0.733 0.000 2.371 264 G HA2 0.737 4.697 3.960 -0.001 0.000 0.326 264 G HA3 0.737 4.697 3.960 -0.001 0.000 0.326 264 G C -1.171 173.150 174.900 -0.964 0.000 1.127 264 G CA -0.546 43.774 45.100 -1.300 0.000 0.885 264 G HN 0.799 nan 8.290 nan 0.000 0.477 265 Y N 0.408 120.522 120.300 -0.311 0.000 2.442 265 Y HA 0.355 4.905 4.550 -0.001 0.000 0.344 265 Y C 0.097 175.942 175.900 -0.091 0.000 0.976 265 Y CA -0.863 57.166 58.100 -0.118 0.000 1.040 265 Y CB 2.614 41.045 38.460 -0.048 0.000 1.228 265 Y HN 0.336 nan 8.280 nan 0.000 0.451 266 L N 4.727 125.986 121.223 0.060 0.000 2.356 266 L HA 0.369 4.709 4.340 -0.001 0.000 0.282 266 L C -1.102 175.810 176.870 0.069 0.000 1.132 266 L CA -0.461 54.402 54.840 0.038 0.000 0.923 266 L CB -0.150 41.912 42.059 0.005 0.000 1.278 266 L HN 0.433 nan 8.230 nan 0.000 0.436 267 V N 4.017 123.974 119.914 0.072 0.000 2.347 267 V HA 0.235 4.355 4.120 -0.001 0.000 0.280 267 V C 0.562 176.682 176.094 0.043 0.000 1.021 267 V CA -0.724 61.611 62.300 0.059 0.000 0.847 267 V CB 1.038 32.898 31.823 0.061 0.000 0.990 267 V HN 0.871 nan 8.190 nan 0.000 0.444 268 N N 3.942 122.661 118.700 0.032 0.000 2.725 268 N HA -0.236 4.503 4.740 -0.001 0.000 0.251 268 N C 1.201 176.726 175.510 0.026 0.000 1.031 268 N CA 0.338 53.403 53.050 0.025 0.000 0.720 268 N CB -0.692 37.810 38.487 0.024 0.000 0.930 268 N HN 1.371 nan 8.380 nan 0.000 0.543 269 G N -0.543 108.271 108.800 0.025 0.000 2.205 269 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.269 269 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.269 269 G C 0.040 174.958 174.900 0.032 0.000 0.977 269 G CA 1.247 46.360 45.100 0.022 0.000 0.652 269 G HN 0.522 nan 8.290 nan 0.000 0.539 270 K N 0.356 120.780 120.400 0.041 0.000 2.156 270 K HA 0.555 4.875 4.320 -0.001 0.000 0.271 270 K C -0.069 176.574 176.600 0.072 0.000 0.995 270 K CA -0.304 56.017 56.287 0.055 0.000 0.890 270 K CB 1.656 34.190 32.500 0.055 0.000 1.073 270 K HN 0.030 nan 8.250 nan 0.000 0.454 271 T N 3.203 117.817 114.554 0.099 0.000 2.767 271 T HA 0.394 4.743 4.350 -0.001 0.000 0.288 271 T C -0.902 173.943 174.700 0.242 0.000 0.963 271 T CA -0.534 61.651 62.100 0.141 0.000 1.019 271 T CB 0.125 69.110 68.868 0.194 0.000 0.923 271 T HN 0.771 nan 8.240 nan 0.000 0.468 272 R N 2.413 123.045 120.500 0.219 0.000 2.712 272 R HA 0.493 4.832 4.340 -0.001 0.000 0.272 272 R C -1.243 175.209 176.300 0.252 0.000 1.032 272 R CA -1.250 55.042 56.100 0.320 0.000 0.874 272 R CB 1.130 31.537 30.300 0.179 0.000 1.256 272 R HN 0.522 nan 8.270 nan 0.000 0.468 273 K N 1.582 122.190 120.400 0.346 0.000 2.127 273 K HA 0.425 4.745 4.320 -0.001 0.000 0.240 273 K C -0.341 176.379 176.600 0.201 0.000 1.024 273 K CA -0.869 55.579 56.287 0.268 0.000 0.918 273 K CB 0.800 33.431 32.500 0.219 0.000 1.108 273 K HN 0.392 nan 8.250 nan 0.000 0.485 274 L N 0.574 121.902 121.223 0.175 0.000 2.466 274 L HA 0.209 4.549 4.340 -0.001 0.000 0.257 274 L C 0.505 177.550 176.870 0.293 0.000 1.189 274 L CA -0.718 54.214 54.840 0.153 0.000 0.813 274 L CB 0.204 42.298 42.059 0.059 0.000 1.118 274 L HN 0.675 nan 8.230 nan 0.000 0.471 275 H N 0.964 120.120 119.070 0.142 0.000 2.482 275 H HA 0.204 4.760 4.556 -0.001 0.000 0.344 275 H C -1.997 173.387 175.328 0.094 0.000 1.151 275 H CA -1.439 54.695 56.048 0.144 0.000 1.300 275 H CB 1.608 31.414 29.762 0.073 0.000 1.494 275 H HN 0.206 nan 8.280 nan 0.000 0.542 276 P HA -0.197 nan 4.420 nan 0.000 0.216 276 P C 1.333 178.508 177.300 -0.208 0.000 1.153 276 P CA 1.591 64.488 63.100 -0.339 0.000 0.858 276 P CB 0.209 31.634 31.700 -0.457 0.000 0.789 277 R N 0.682 121.199 120.500 0.028 0.000 2.091 277 R HA -0.174 4.166 4.340 -0.001 0.000 0.238 277 R C 2.026 178.297 176.300 -0.049 0.000 1.136 277 R CA 1.849 57.997 56.100 0.079 0.000 0.959 277 R CB -0.999 29.466 30.300 0.276 0.000 0.856 277 R HN 0.219 nan 8.270 nan 0.000 0.437 278 E N -0.768 119.444 120.200 0.020 0.000 2.106 278 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 278 E C 2.173 178.674 176.600 -0.167 0.000 0.984 278 E CA 1.341 57.707 56.400 -0.056 0.000 0.806 278 E CB -0.187 29.505 29.700 -0.013 0.000 0.750 278 E HN 0.398 nan 8.360 nan 0.000 0.458 279 C N 1.022 120.184 119.300 -0.231 0.000 2.429 279 C HA -0.106 4.353 4.460 -0.001 0.000 0.277 279 C C 2.950 177.550 174.990 -0.650 0.000 1.262 279 C CA 0.740 59.549 59.018 -0.348 0.000 1.733 279 C CB -1.041 26.525 27.740 -0.291 0.000 2.010 279 C HN 0.533 nan 8.230 nan 0.000 0.483 280 A N 1.061 123.266 122.820 -1.024 0.000 1.873 280 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 280 A C 2.225 179.647 177.584 -0.269 0.000 1.193 280 A CA 1.894 53.356 52.037 -0.959 0.000 0.629 280 A CB -0.629 18.027 19.000 -0.573 0.000 0.826 280 A HN 0.680 nan 8.150 nan 0.000 0.447 281 R N -0.849 119.547 120.500 -0.175 0.000 2.105 281 R HA -0.083 4.257 4.340 -0.001 0.000 0.239 281 R C 1.918 178.179 176.300 -0.065 0.000 1.135 281 R CA 1.400 57.459 56.100 -0.069 0.000 0.967 281 R CB -0.614 29.649 30.300 -0.061 0.000 0.861 281 R HN 0.398 nan 8.270 nan 0.000 0.442 282 V N 0.920 120.768 119.914 -0.111 0.000 2.720 282 V HA -0.165 3.954 4.120 -0.001 0.000 0.256 282 V C 1.835 177.909 176.094 -0.032 0.000 1.082 282 V CA 1.285 63.534 62.300 -0.084 0.000 1.101 282 V CB -0.220 31.537 31.823 -0.110 0.000 0.693 282 V HN 0.322 nan 8.190 nan 0.000 0.479 283 M N -0.515 119.084 119.600 -0.001 0.000 2.453 283 M HA 0.331 4.811 4.480 -0.001 0.000 0.239 283 M C 1.581 177.987 176.300 0.176 0.000 1.151 283 M CA 0.760 56.141 55.300 0.135 0.000 0.989 283 M CB -0.364 32.390 32.600 0.257 0.000 1.548 283 M HN 0.466 nan 8.290 nan 0.000 0.479 284 G N 0.810 109.655 108.800 0.074 0.000 2.160 284 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.251 284 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.251 284 G C -0.391 174.492 174.900 -0.029 0.000 1.008 284 G CA -0.030 45.071 45.100 0.001 0.000 0.724 284 G HN 0.451 nan 8.290 nan 0.000 0.514 285 Y N 1.414 121.671 120.300 -0.072 0.000 2.304 285 Y HA 0.449 4.999 4.550 -0.000 0.000 0.328 285 Y C -1.129 174.766 175.900 -0.008 0.000 1.123 285 Y CA -1.954 56.114 58.100 -0.053 0.000 1.218 285 Y CB 1.121 39.539 38.460 -0.070 0.000 1.207 285 Y HN 0.056 nan 8.280 nan 0.000 0.495 286 P HA -0.036 nan 4.420 nan 0.000 0.268 286 P C -0.196 177.206 177.300 0.170 0.000 1.205 286 P CA -0.049 63.121 63.100 0.117 0.000 0.771 286 P CB 1.212 32.970 31.700 0.097 0.000 0.858 287 D N 1.058 121.522 120.400 0.106 0.000 2.309 287 D HA -0.110 4.530 4.640 -0.001 0.000 0.212 287 D C 1.769 178.130 176.300 0.102 0.000 0.968 287 D CA 1.364 55.422 54.000 0.098 0.000 0.882 287 D CB -0.203 40.630 40.800 0.055 0.000 0.918 287 D HN 0.440 nan 8.370 nan 0.000 0.503 288 S N -0.865 114.892 115.700 0.096 0.000 2.489 288 S HA -0.137 4.333 4.470 -0.001 0.000 0.228 288 S C 0.877 175.507 174.600 0.049 0.000 0.995 288 S CA -0.301 57.931 58.200 0.053 0.000 0.934 288 S CB -0.515 62.703 63.200 0.029 0.000 0.771 288 S HN 0.230 nan 8.310 nan 0.000 0.522 289 Y N 3.864 124.191 120.300 0.045 0.000 2.544 289 Y HA 0.226 4.775 4.550 -0.001 0.000 0.330 289 Y C 0.217 176.148 175.900 0.051 0.000 1.136 289 Y CA -0.310 57.826 58.100 0.059 0.000 1.417 289 Y CB 0.360 38.949 38.460 0.216 0.000 1.229 289 Y HN 0.097 nan 8.280 nan 0.000 0.532 290 K N 6.401 126.558 120.400 -0.406 0.000 2.276 290 K HA 0.398 4.718 4.320 -0.001 0.000 0.285 290 K C -0.640 175.913 176.600 -0.079 0.000 1.062 290 K CA -0.811 55.358 56.287 -0.196 0.000 0.918 290 K CB 0.928 33.275 32.500 -0.254 0.000 1.055 290 K HN 0.510 nan 8.250 nan 0.000 0.477 291 V N -0.226 119.756 119.914 0.113 0.000 2.785 291 V HA 0.157 4.277 4.120 -0.001 0.000 0.300 291 V C 0.526 176.673 176.094 0.088 0.000 1.062 291 V CA -0.836 61.581 62.300 0.195 0.000 1.029 291 V CB 1.071 33.042 31.823 0.247 0.000 1.024 291 V HN 0.756 nan 8.190 nan 0.000 0.477 292 H N 5.677 124.754 119.070 0.010 0.000 2.928 292 H HA 0.156 4.712 4.556 -0.001 0.000 0.338 292 H C -1.500 173.819 175.328 -0.015 0.000 1.047 292 H CA -0.694 55.354 56.048 -0.001 0.000 1.435 292 H CB 1.844 31.607 29.762 0.001 0.000 1.428 292 H HN 0.613 nan 8.280 nan 0.000 0.590 293 P HA -0.152 nan 4.420 nan 0.000 0.216 293 P C 0.594 177.956 177.300 0.103 0.000 1.150 293 P CA 0.824 63.903 63.100 -0.035 0.000 0.843 293 P CB 0.183 31.812 31.700 -0.119 0.000 0.787 294 S N -0.053 115.853 115.700 0.344 0.000 2.455 294 S HA 0.172 4.642 4.470 -0.001 0.000 0.278 294 S C 1.553 176.169 174.600 0.026 0.000 1.216 294 S CA 0.071 58.362 58.200 0.153 0.000 1.055 294 S CB 0.014 63.257 63.200 0.071 0.000 0.939 294 S HN 0.308 nan 8.310 nan 0.000 0.494 295 T N 2.567 117.088 114.554 -0.055 0.000 2.821 295 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 295 T C 2.007 176.592 174.700 -0.191 0.000 1.046 295 T CA 1.661 63.633 62.100 -0.213 0.000 1.139 295 T CB -0.676 68.062 68.868 -0.216 0.000 0.871 295 T HN 0.518 nan 8.240 nan 0.000 0.454 296 S N 0.508 116.189 115.700 -0.032 0.000 2.370 296 S HA -0.170 4.300 4.470 -0.001 0.000 0.226 296 S C 2.337 176.907 174.600 -0.050 0.000 1.033 296 S CA 1.265 59.495 58.200 0.049 0.000 1.011 296 S CB -0.521 62.676 63.200 -0.005 0.000 0.852 296 S HN 0.529 nan 8.310 nan 0.000 0.457 297 Q N 0.584 120.265 119.800 -0.198 0.000 2.119 297 Q HA 0.053 4.393 4.340 -0.001 0.000 0.201 297 Q C 2.496 178.364 176.000 -0.219 0.000 0.972 297 Q CA 1.373 56.991 55.803 -0.309 0.000 0.847 297 Q CB -0.889 27.474 28.738 -0.626 0.000 0.903 297 Q HN 0.628 nan 8.270 nan 0.000 0.433 298 A N 0.187 122.903 122.820 -0.175 0.000 1.883 298 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 298 A C 1.883 179.460 177.584 -0.012 0.000 1.186 298 A CA 1.379 53.340 52.037 -0.127 0.000 0.624 298 A CB -0.878 18.056 19.000 -0.110 0.000 0.822 298 A HN 0.309 nan 8.150 nan 0.000 0.444 299 Y N 0.017 120.340 120.300 0.040 0.000 2.181 299 Y HA -0.151 4.398 4.550 -0.001 0.000 0.288 299 Y C 2.432 178.323 175.900 -0.015 0.000 1.146 299 Y CA 1.478 59.614 58.100 0.061 0.000 1.164 299 Y CB -0.283 38.188 38.460 0.017 0.000 0.982 299 Y HN 0.185 nan 8.280 nan 0.000 0.515 300 K N 0.883 121.318 120.400 0.060 0.000 2.063 300 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 300 K C 1.731 178.247 176.600 -0.139 0.000 1.048 300 K CA 1.788 58.011 56.287 -0.107 0.000 0.928 300 K CB -0.183 32.210 32.500 -0.177 0.000 0.713 300 K HN 0.503 nan 8.250 nan 0.000 0.442 301 Q N -1.139 118.562 119.800 -0.166 0.000 2.083 301 Q HA -0.068 4.272 4.340 -0.001 0.000 0.198 301 Q C 2.068 177.900 176.000 -0.280 0.000 0.969 301 Q CA 1.319 56.974 55.803 -0.247 0.000 0.838 301 Q CB -0.122 28.403 28.738 -0.355 0.000 0.900 301 Q HN 0.195 nan 8.270 nan 0.000 0.436 302 F N 0.421 120.307 119.950 -0.107 0.000 2.407 302 F HA 0.016 4.542 4.527 -0.001 0.000 0.299 302 F C 2.194 177.951 175.800 -0.071 0.000 1.097 302 F CA 0.979 58.895 58.000 -0.139 0.000 1.422 302 F CB -0.747 38.168 39.000 -0.142 0.000 1.067 302 F HN 0.114 nan 8.300 nan 0.000 0.539 303 G N 0.799 109.654 108.800 0.092 0.000 2.459 303 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.217 303 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.217 303 G C 1.091 175.985 174.900 -0.009 0.000 1.183 303 G CA 1.117 46.234 45.100 0.029 0.000 0.776 303 G HN 0.468 nan 8.290 nan 0.000 0.552 304 N N -0.570 118.103 118.700 -0.045 0.000 2.321 304 N HA 0.274 5.013 4.740 -0.001 0.000 0.242 304 N C 0.398 175.901 175.510 -0.012 0.000 1.141 304 N CA 0.110 53.140 53.050 -0.034 0.000 0.864 304 N CB 0.666 39.127 38.487 -0.044 0.000 1.100 304 N HN 0.202 nan 8.380 nan 0.000 0.510 305 S N -0.833 114.874 115.700 0.011 0.000 2.552 305 S HA 0.583 5.052 4.470 -0.001 0.000 0.271 305 S C -0.370 174.262 174.600 0.054 0.000 1.168 305 S CA -0.576 57.654 58.200 0.050 0.000 1.026 305 S CB 0.656 63.894 63.200 0.064 0.000 1.120 305 S HN 0.051 nan 8.310 nan 0.000 0.514 306 V N 0.731 120.695 119.914 0.082 0.000 3.001 306 V HA 0.617 4.737 4.120 -0.001 0.000 0.314 306 V C -1.137 174.987 176.094 0.051 0.000 1.099 306 V CA -0.724 61.575 62.300 -0.001 0.000 0.989 306 V CB 2.132 33.838 31.823 -0.196 0.000 1.040 306 V HN 0.654 nan 8.190 nan 0.000 0.434 307 V N 7.161 127.085 119.914 0.016 0.000 2.405 307 V HA 0.161 4.281 4.120 -0.001 0.000 0.264 307 V C 1.510 177.533 176.094 -0.120 0.000 1.048 307 V CA -0.245 62.058 62.300 0.006 0.000 0.966 307 V CB 0.631 32.472 31.823 0.029 0.000 1.015 307 V HN 0.772 nan 8.190 nan 0.000 0.477 308 I N 4.307 124.752 120.570 -0.208 0.000 2.091 308 I HA -0.294 3.876 4.170 -0.001 0.000 0.240 308 I C 2.187 178.142 176.117 -0.271 0.000 1.046 308 I CA 1.938 63.048 61.300 -0.317 0.000 1.306 308 I CB -1.365 36.389 38.000 -0.411 0.000 1.018 308 I HN 0.644 nan 8.210 nan 0.000 0.404 309 N N 0.795 119.357 118.700 -0.230 0.000 2.037 309 N HA -0.170 4.570 4.740 -0.001 0.000 0.196 309 N C 1.908 177.183 175.510 -0.391 0.000 1.034 309 N CA 1.558 54.419 53.050 -0.315 0.000 0.861 309 N CB -0.812 37.596 38.487 -0.133 0.000 1.039 309 N HN 0.241 nan 8.380 nan 0.000 0.427 310 V N 0.398 120.196 119.914 -0.194 0.000 2.343 310 V HA -0.164 3.955 4.120 -0.001 0.000 0.247 310 V C 2.167 178.103 176.094 -0.263 0.000 1.051 310 V CA 1.161 63.323 62.300 -0.230 0.000 1.036 310 V CB -0.548 31.119 31.823 -0.261 0.000 0.654 310 V HN 0.208 nan 8.190 nan 0.000 0.451 311 L N -0.391 120.683 121.223 -0.248 0.000 2.046 311 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 311 L C 2.556 179.385 176.870 -0.068 0.000 1.077 311 L CA 1.803 56.546 54.840 -0.162 0.000 0.747 311 L CB -0.891 40.960 42.059 -0.347 0.000 0.896 311 L HN 0.368 nan 8.230 nan 0.000 0.432 312 Q N -1.943 117.742 119.800 -0.192 0.000 2.061 312 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 312 Q C 2.226 178.194 176.000 -0.053 0.000 0.984 312 Q CA 1.967 57.671 55.803 -0.165 0.000 0.846 312 Q CB -0.312 28.233 28.738 -0.321 0.000 0.902 312 Q HN 0.431 nan 8.270 nan 0.000 0.421 313 Y N 0.465 120.768 120.300 0.004 0.000 2.145 313 Y HA -0.205 4.345 4.550 -0.001 0.000 0.286 313 Y C 2.093 178.006 175.900 0.022 0.000 1.145 313 Y CA 0.781 58.892 58.100 0.018 0.000 1.148 313 Y CB -0.511 37.950 38.460 0.002 0.000 0.981 313 Y HN 0.118 nan 8.280 nan 0.000 0.507 314 I N -0.566 120.068 120.570 0.106 0.000 2.226 314 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 314 I C 2.561 178.690 176.117 0.019 0.000 1.100 314 I CA 1.166 62.474 61.300 0.012 0.000 1.374 314 I CB -0.698 37.267 38.000 -0.058 0.000 1.057 314 I HN 0.160 nan 8.210 nan 0.000 0.413 315 A N 0.241 123.123 122.820 0.103 0.000 1.902 315 A HA -0.286 4.033 4.320 -0.001 0.000 0.217 315 A C 2.298 179.939 177.584 0.094 0.000 1.181 315 A CA 1.508 53.608 52.037 0.103 0.000 0.623 315 A CB -1.068 18.018 19.000 0.144 0.000 0.818 315 A HN 0.496 nan 8.150 nan 0.000 0.443 316 Y N 1.336 121.661 120.300 0.042 0.000 2.165 316 Y HA -0.264 4.286 4.550 -0.001 0.000 0.286 316 Y C 2.148 178.069 175.900 0.034 0.000 1.155 316 Y CA 2.289 60.416 58.100 0.046 0.000 1.164 316 Y CB -0.232 38.267 38.460 0.066 0.000 0.978 316 Y HN 0.383 nan 8.280 nan 0.000 0.513 317 N N 0.153 118.942 118.700 0.149 0.000 2.188 317 N HA -0.138 4.602 4.740 -0.001 0.000 0.184 317 N C 1.824 177.395 175.510 0.102 0.000 1.018 317 N CA 1.652 54.718 53.050 0.027 0.000 0.858 317 N CB -0.376 38.008 38.487 -0.171 0.000 0.989 317 N HN 0.416 nan 8.380 nan 0.000 0.426 318 I N -0.025 120.665 120.570 0.199 0.000 2.286 318 I HA -0.168 4.001 4.170 -0.001 0.000 0.248 318 I C 2.248 178.457 176.117 0.154 0.000 1.115 318 I CA 1.273 62.736 61.300 0.272 0.000 1.392 318 I CB -0.591 37.428 38.000 0.032 0.000 1.065 318 I HN 0.185 nan 8.210 nan 0.000 0.418 319 G N -0.027 108.772 108.800 -0.003 0.000 2.394 319 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.214 319 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.214 319 G C 1.729 176.571 174.900 -0.096 0.000 1.176 319 G CA 0.654 45.713 45.100 -0.067 0.000 0.786 319 G HN 0.331 nan 8.290 nan 0.000 0.533 320 S N 0.877 116.466 115.700 -0.186 0.000 2.402 320 S HA -0.123 4.347 4.470 -0.001 0.000 0.233 320 S C 2.662 177.240 174.600 -0.036 0.000 1.030 320 S CA 1.451 59.572 58.200 -0.131 0.000 1.003 320 S CB -0.175 62.950 63.200 -0.125 0.000 0.813 320 S HN 0.345 nan 8.310 nan 0.000 0.477 321 S N 1.276 116.965 115.700 -0.017 0.000 2.362 321 S HA 0.169 4.638 4.470 -0.001 0.000 0.221 321 S C 1.760 176.362 174.600 0.002 0.000 1.032 321 S CA 0.626 58.805 58.200 -0.036 0.000 0.973 321 S CB -0.302 62.837 63.200 -0.102 0.000 0.849 321 S HN 0.374 nan 8.310 nan 0.000 0.465 322 L N 1.851 123.100 121.223 0.042 0.000 2.265 322 L HA -0.068 4.272 4.340 -0.001 0.000 0.215 322 L C 1.568 178.455 176.870 0.029 0.000 1.117 322 L CA 0.760 55.635 54.840 0.057 0.000 0.782 322 L CB -0.464 41.658 42.059 0.106 0.000 0.914 322 L HN 0.282 nan 8.230 nan 0.000 0.441 323 N N -0.516 118.201 118.700 0.028 0.000 2.353 323 N HA -0.026 4.713 4.740 -0.001 0.000 0.185 323 N C 0.161 175.704 175.510 0.055 0.000 1.098 323 N CA 0.181 53.242 53.050 0.018 0.000 0.872 323 N CB 0.294 38.779 38.487 -0.004 0.000 0.970 323 N HN 0.104 nan 8.380 nan 0.000 0.467 324 F N 2.530 122.433 119.950 -0.077 0.000 2.462 324 F HA 0.215 4.742 4.527 -0.000 0.000 0.354 324 F C 0.087 175.835 175.800 -0.087 0.000 1.192 324 F CA -0.527 57.426 58.000 -0.077 0.000 1.173 324 F CB 0.019 38.971 39.000 -0.079 0.000 1.402 324 F HN -0.326 nan 8.300 nan 0.000 0.595 325 K N 7.090 127.234 120.400 -0.426 0.000 2.800 325 K HA 0.268 4.588 4.320 -0.001 0.000 0.185 325 K C -2.298 173.976 176.600 -0.544 0.000 1.082 325 K CA -1.505 54.524 56.287 -0.430 0.000 0.978 325 K CB 0.410 32.744 32.500 -0.277 0.000 1.364 325 K HN 0.417 nan 8.250 nan 0.000 0.592 326 P HA 0.080 nan 4.420 nan 0.000 0.274 326 P C -0.337 176.773 177.300 -0.316 0.000 1.231 326 P CA -0.253 62.558 63.100 -0.482 0.000 0.790 326 P CB 0.673 32.069 31.700 -0.506 0.000 0.951 327 Y N 0.000 120.214 120.300 -0.144 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.045 58.100 -0.092 0.000 1.940 327 Y CB 0.000 38.421 38.460 -0.066 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758