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 3ir6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIRSQVGMV LNLDKCIGCH TCSVTCKNVW TSREGVEYAW FNNVETKPGQ DATA SEQUENCE GFPTDWENQE KYKGGWIRKI NGKLQPRMGN RAMLLGKIFA NPHLPGIDDY DATA SEQUENCE YEPFDFDYQN LHTAPEGSKS QPIARPRSLI TGERMAKIEK GPNWEDDLGG DATA SEQUENCE EFDKLAKDKN FDNIQKAMYS QFENTFMMYL PRLCEHCLNP ACVATCPSGA DATA SEQUENCE IYKREEDGIV LIDQDKCRGW RMCITGCPYK KIYFNWKSGK SEKCIFCYPR DATA SEQUENCE IEAGQPTVCS ETCVGRIRYL GVLLYDADAI ERAASTENEK DLYQRQLDVF DATA SEQUENCE LDPNDPKVIE QAIKDGIPLS VIEAAQQSPV YKMAMEWKLA LPLHPEYRTL DATA SEQUENCE PMVWYVPPLS PIQSAADAGE LGSNGILPDV ESLRIPVQYL ANLLTAGDTK DATA SEQUENCE PVLRALKRML AMRHYKRAET VDGKVDTRAL EEVGLTEAQA QEMYRYLAIA DATA SEQUENCE NYEDRFVVPS SHRELAREAF PEKNGCGFTF GDGCHGSDTK FNLFNSRRID DATA SEQUENCE AIDVTSKTE 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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 K N 4.998 125.373 120.400 -0.041 0.000 2.464 2 K HA 0.588 4.908 4.320 0.000 0.000 0.252 2 K C -0.841 175.686 176.600 -0.123 0.000 1.000 2 K CA -0.520 55.727 56.287 -0.066 0.000 0.951 2 K CB 1.415 33.885 32.500 -0.051 0.000 1.183 2 K HN 0.667 nan 8.250 nan 0.000 0.445 3 I N 3.352 123.840 120.570 -0.137 0.000 2.496 3 I HA 0.175 4.345 4.170 0.000 0.000 0.285 3 I C 0.358 176.296 176.117 -0.298 0.000 1.080 3 I CA 0.018 61.193 61.300 -0.209 0.000 1.404 3 I CB 0.598 38.513 38.000 -0.142 0.000 1.403 3 I HN 0.372 nan 8.210 nan 0.000 0.539 4 R N 3.658 123.826 120.500 -0.553 0.000 2.771 4 R HA 0.512 4.852 4.340 0.000 0.000 0.274 4 R C -0.902 175.098 176.300 -0.500 0.000 0.987 4 R CA -0.698 55.074 56.100 -0.547 0.000 0.908 4 R CB 2.428 32.334 30.300 -0.658 0.000 1.213 4 R HN 0.756 nan 8.270 nan 0.000 0.468 5 S N 0.741 116.329 115.700 -0.187 0.000 2.681 5 S HA 0.574 5.044 4.470 0.000 0.000 0.299 5 S C -0.640 174.007 174.600 0.078 0.000 1.113 5 S CA -0.780 57.393 58.200 -0.044 0.000 1.013 5 S CB 2.360 65.531 63.200 -0.049 0.000 1.076 5 S HN 0.628 nan 8.310 nan 0.000 0.534 6 Q N 0.251 120.091 119.800 0.067 0.000 2.479 6 Q HA 0.456 4.796 4.340 0.000 0.000 0.276 6 Q C -2.265 173.702 176.000 -0.054 0.000 0.989 6 Q CA -0.767 55.043 55.803 0.010 0.000 0.864 6 Q CB 1.978 30.731 28.738 0.024 0.000 1.444 6 Q HN 0.665 nan 8.270 nan 0.000 0.388 7 V N 2.939 122.807 119.914 -0.077 0.000 2.334 7 V HA 0.542 4.662 4.120 0.000 0.000 0.267 7 V C 0.669 176.718 176.094 -0.075 0.000 1.040 7 V CA 0.162 62.453 62.300 -0.016 0.000 0.866 7 V CB 0.547 32.442 31.823 0.121 0.000 1.019 7 V HN 0.754 nan 8.190 nan 0.000 0.468 8 G N 4.109 112.857 108.800 -0.087 0.000 2.547 8 G HA2 0.644 4.604 3.960 0.000 0.000 0.291 8 G HA3 0.644 4.604 3.960 0.000 0.000 0.291 8 G C -0.699 174.240 174.900 0.065 0.000 1.211 8 G CA -0.646 44.395 45.100 -0.098 0.000 0.950 8 G HN 0.596 nan 8.290 nan 0.000 0.504 9 M N 0.574 120.232 119.600 0.096 0.000 2.393 9 M HA 0.586 5.066 4.480 0.000 0.000 0.299 9 M C -1.680 174.672 176.300 0.087 0.000 1.103 9 M CA -0.679 54.717 55.300 0.160 0.000 0.910 9 M CB 2.284 35.039 32.600 0.260 0.000 1.659 9 M HN 0.253 nan 8.290 nan 0.000 0.445 10 V N 5.582 125.569 119.914 0.121 0.000 2.487 10 V HA 0.503 4.624 4.120 0.000 0.000 0.298 10 V C -1.026 175.151 176.094 0.139 0.000 1.028 10 V CA -0.673 61.691 62.300 0.105 0.000 0.860 10 V CB 1.902 33.796 31.823 0.118 0.000 0.991 10 V HN 0.748 nan 8.190 nan 0.000 0.427 11 L N 4.363 125.580 121.223 -0.009 0.000 2.296 11 L HA 0.511 4.851 4.340 0.000 0.000 0.286 11 L C 0.237 177.221 176.870 0.191 0.000 1.023 11 L CA -0.250 54.642 54.840 0.086 0.000 0.812 11 L CB 1.279 43.332 42.059 -0.010 0.000 1.223 11 L HN 0.530 nan 8.230 nan 0.000 0.421 12 N N 3.225 122.075 118.700 0.250 0.000 2.482 12 N HA 0.176 4.916 4.740 0.000 0.000 0.242 12 N C 0.773 176.415 175.510 0.220 0.000 1.100 12 N CA 0.057 53.242 53.050 0.226 0.000 0.946 12 N CB 0.533 39.165 38.487 0.240 0.000 1.227 12 N HN 0.646 nan 8.380 nan 0.000 0.508 13 L N 1.414 122.781 121.223 0.239 0.000 2.191 13 L HA -0.141 4.199 4.340 0.000 0.000 0.212 13 L C 1.502 178.476 176.870 0.174 0.000 1.103 13 L CA 0.952 55.928 54.840 0.226 0.000 0.769 13 L CB -0.248 41.940 42.059 0.215 0.000 0.908 13 L HN 0.492 nan 8.230 nan 0.000 0.438 14 D N 0.485 120.972 120.400 0.145 0.000 2.178 14 D HA -0.185 4.455 4.640 0.000 0.000 0.201 14 D C 1.981 178.356 176.300 0.125 0.000 0.980 14 D CA 1.300 55.371 54.000 0.117 0.000 0.842 14 D CB 0.197 41.054 40.800 0.096 0.000 0.948 14 D HN 0.165 nan 8.370 nan 0.000 0.472 15 K N -0.828 119.655 120.400 0.139 0.000 2.367 15 K HA 0.133 4.453 4.320 0.000 0.000 0.194 15 K C 0.117 176.797 176.600 0.133 0.000 1.027 15 K CA -0.282 56.082 56.287 0.128 0.000 1.075 15 K CB 0.354 32.929 32.500 0.126 0.000 0.845 15 K HN 0.124 nan 8.250 nan 0.000 0.529 16 C N 2.579 121.977 119.300 0.162 0.000 2.651 16 C HA 0.108 4.568 4.460 0.000 0.000 0.410 16 C C 1.777 176.866 174.990 0.165 0.000 1.372 16 C CA -0.644 58.467 59.018 0.156 0.000 1.707 16 C CB -0.966 26.894 27.740 0.200 0.000 2.501 16 C HN 0.510 nan 8.230 nan 0.000 0.598 17 I N 3.850 124.455 120.570 0.059 0.000 3.793 17 I HA 0.300 4.470 4.170 0.000 0.000 0.315 17 I C 1.473 177.440 176.117 -0.249 0.000 1.275 17 I CA 0.624 61.935 61.300 0.018 0.000 1.214 17 I CB -0.860 37.149 38.000 0.016 0.000 1.018 17 I HN 0.861 nan 8.210 nan 0.000 0.439 18 G N 2.443 110.927 108.800 -0.527 0.000 2.273 18 G HA2 -0.334 3.626 3.960 0.000 0.000 0.280 18 G HA3 -0.334 3.626 3.960 0.000 0.000 0.280 18 G C 0.808 175.423 174.900 -0.475 0.000 1.047 18 G CA 0.445 44.862 45.100 -1.139 0.000 0.869 18 G HN 0.811 nan 8.290 nan 0.000 0.502 19 C N -3.449 115.722 119.300 -0.216 0.000 2.495 19 C HA 0.336 4.796 4.460 0.000 0.000 0.275 19 C C 1.754 176.815 174.990 0.118 0.000 1.392 19 C CA 1.044 60.046 59.018 -0.027 0.000 1.766 19 C CB -0.709 27.019 27.740 -0.019 0.000 1.933 19 C HN 0.900 nan 8.230 nan 0.000 0.519 20 H N -0.227 118.794 119.070 -0.083 0.000 3.642 20 H HA -0.188 4.368 4.556 0.000 0.000 0.185 20 H C 1.455 176.791 175.328 0.013 0.000 0.992 20 H CA 1.385 57.410 56.048 -0.037 0.000 1.216 20 H CB -2.130 27.590 29.762 -0.070 0.000 1.055 20 H HN 0.596 nan 8.280 nan 0.000 0.351 21 T N 0.491 115.097 114.554 0.086 0.000 2.653 21 T HA -0.293 4.057 4.350 0.000 0.000 0.268 21 T C 2.381 177.130 174.700 0.081 0.000 1.035 21 T CA 2.376 64.519 62.100 0.073 0.000 1.154 21 T CB -0.868 68.027 68.868 0.044 0.000 0.862 21 T HN 0.774 nan 8.240 nan 0.000 0.441 22 C N 1.811 121.152 119.300 0.068 0.000 2.398 22 C HA -0.116 4.344 4.460 0.000 0.000 0.276 22 C C 2.961 178.030 174.990 0.131 0.000 1.222 22 C CA 0.823 59.890 59.018 0.081 0.000 1.746 22 C CB -1.660 26.122 27.740 0.070 0.000 2.039 22 C HN 0.430 nan 8.230 nan 0.000 0.470 23 S N 1.308 117.111 115.700 0.172 0.000 2.368 23 S HA -0.102 4.368 4.470 0.000 0.000 0.225 23 S C 1.977 176.782 174.600 0.342 0.000 1.030 23 S CA 1.682 60.065 58.200 0.305 0.000 0.999 23 S CB -0.463 62.940 63.200 0.339 0.000 0.844 23 S HN 0.627 nan 8.310 nan 0.000 0.459 24 V N 2.324 122.395 119.914 0.262 0.000 2.244 24 V HA -0.189 3.931 4.120 0.000 0.000 0.244 24 V C 2.934 179.064 176.094 0.059 0.000 1.042 24 V CA 2.087 64.501 62.300 0.191 0.000 1.006 24 V CB -1.782 30.123 31.823 0.138 0.000 0.641 24 V HN 0.741 nan 8.190 nan 0.000 0.446 25 T N -1.869 112.712 114.554 0.044 0.000 2.685 25 T HA -0.365 3.985 4.350 0.000 0.000 0.268 25 T C 1.980 176.658 174.700 -0.036 0.000 1.034 25 T CA 1.967 64.059 62.100 -0.013 0.000 1.149 25 T CB -1.316 67.551 68.868 -0.003 0.000 0.860 25 T HN 0.497 nan 8.240 nan 0.000 0.449 26 C N 1.730 121.055 119.300 0.042 0.000 2.432 26 C HA 0.045 4.505 4.460 0.000 0.000 0.277 26 C C 2.808 177.758 174.990 -0.066 0.000 1.249 26 C CA 1.528 60.608 59.018 0.104 0.000 1.725 26 C CB -1.110 26.751 27.740 0.201 0.000 2.028 26 C HN 0.692 nan 8.230 nan 0.000 0.477 27 K N 1.656 121.952 120.400 -0.172 0.000 2.074 27 K HA -0.142 4.178 4.320 0.000 0.000 0.209 27 K C 1.770 178.174 176.600 -0.328 0.000 1.048 27 K CA 2.252 58.296 56.287 -0.406 0.000 0.926 27 K CB -0.746 31.391 32.500 -0.604 0.000 0.713 27 K HN 0.555 nan 8.250 nan 0.000 0.444 28 N N -0.073 118.486 118.700 -0.236 0.000 2.120 28 N HA -0.127 4.613 4.740 0.000 0.000 0.188 28 N C 1.738 177.059 175.510 -0.316 0.000 1.024 28 N CA 1.676 54.587 53.050 -0.232 0.000 0.852 28 N CB -0.270 38.112 38.487 -0.175 0.000 1.003 28 N HN 0.090 nan 8.380 nan 0.000 0.424 29 V N -0.729 118.931 119.914 -0.424 0.000 2.273 29 V HA -0.117 4.003 4.120 0.000 0.000 0.242 29 V C 1.754 177.389 176.094 -0.765 0.000 1.035 29 V CA 1.344 63.209 62.300 -0.725 0.000 1.013 29 V CB -0.583 30.568 31.823 -1.121 0.000 0.652 29 V HN 0.329 nan 8.190 nan 0.000 0.452 30 W N 0.430 121.606 121.300 -0.207 0.000 2.630 30 W HA 0.074 4.734 4.660 0.000 0.000 0.271 30 W C 1.752 178.042 176.519 -0.382 0.000 1.244 30 W CA 0.974 58.179 57.345 -0.232 0.000 1.353 30 W CB -0.243 29.133 29.460 -0.140 0.000 1.080 30 W HN 0.291 nan 8.180 nan 0.000 0.594 31 T N -4.382 109.970 114.554 -0.336 0.000 3.331 31 T HA 0.270 4.620 4.350 0.000 0.000 0.282 31 T C 0.676 175.122 174.700 -0.423 0.000 1.010 31 T CA -0.286 61.520 62.100 -0.489 0.000 0.928 31 T CB 0.100 68.455 68.868 -0.854 0.000 1.154 31 T HN -0.213 nan 8.240 nan 0.000 0.516 32 S N 1.249 116.762 115.700 -0.313 0.000 2.593 32 S HA 0.233 4.703 4.470 0.000 0.000 0.217 32 S C 0.956 175.436 174.600 -0.199 0.000 0.966 32 S CA -0.446 57.600 58.200 -0.258 0.000 0.914 32 S CB 0.013 63.084 63.200 -0.216 0.000 0.776 32 S HN 0.545 nan 8.310 nan 0.000 0.523 33 R N 1.951 122.327 120.500 -0.207 0.000 2.615 33 R HA 0.244 4.584 4.340 0.000 0.000 0.270 33 R C 0.336 176.515 176.300 -0.202 0.000 1.081 33 R CA -0.302 55.688 56.100 -0.184 0.000 1.154 33 R CB 0.519 30.708 30.300 -0.185 0.000 1.063 33 R HN 0.268 nan 8.270 nan 0.000 0.519 34 E N 0.413 120.492 120.200 -0.202 0.000 2.324 34 E HA 0.123 4.473 4.350 0.000 0.000 0.271 34 E C 0.355 176.595 176.600 -0.600 0.000 1.028 34 E CA 0.692 56.942 56.400 -0.251 0.000 0.890 34 E CB 0.440 30.038 29.700 -0.170 0.000 1.004 34 E HN 0.756 nan 8.360 nan 0.000 0.431 35 G N 2.637 110.908 108.800 -0.881 0.000 2.352 35 G HA2 -0.273 3.687 3.960 0.000 0.000 0.204 35 G HA3 -0.273 3.687 3.960 0.000 0.000 0.204 35 G C 0.529 175.079 174.900 -0.583 0.000 1.004 35 G CA 0.082 44.294 45.100 -1.480 0.000 0.648 35 G HN 0.957 nan 8.290 nan 0.000 0.491 36 V N -0.749 118.980 119.914 -0.307 0.000 3.166 36 V HA 0.464 4.584 4.120 0.000 0.000 0.332 36 V C 1.671 177.573 176.094 -0.320 0.000 1.434 36 V CA 1.004 63.142 62.300 -0.270 0.000 1.121 36 V CB 0.729 32.371 31.823 -0.301 0.000 1.062 36 V HN 0.439 nan 8.190 nan 0.000 0.489 37 E N 2.181 122.315 120.200 -0.109 0.000 2.338 37 E HA -0.225 4.125 4.350 0.000 0.000 0.197 37 E C 1.686 178.247 176.600 -0.066 0.000 1.007 37 E CA 1.797 58.123 56.400 -0.123 0.000 0.849 37 E CB -0.500 29.208 29.700 0.013 0.000 0.774 37 E HN 0.906 nan 8.360 nan 0.000 0.506 38 Y N 0.135 120.392 120.300 -0.072 0.000 2.478 38 Y HA 0.603 5.153 4.550 0.000 0.000 0.261 38 Y C 0.951 176.943 175.900 0.153 0.000 1.127 38 Y CA -0.237 57.875 58.100 0.020 0.000 1.288 38 Y CB 0.028 38.337 38.460 -0.252 0.000 1.084 38 Y HN 0.043 nan 8.280 nan 0.000 0.530 39 A N 0.786 123.030 122.820 -0.960 0.000 2.363 39 A HA 0.399 4.719 4.320 0.000 0.000 0.270 39 A C -1.622 175.407 177.584 -0.926 0.000 1.121 39 A CA -0.350 51.006 52.037 -1.135 0.000 0.800 39 A CB -0.203 18.106 19.000 -1.151 0.000 1.052 39 A HN 0.525 nan 8.150 nan 0.000 0.493 40 W N 3.407 124.353 121.300 -0.590 0.000 2.485 40 W HA 0.435 5.095 4.660 0.000 0.000 0.297 40 W C 0.452 177.026 176.519 0.091 0.000 0.999 40 W CA -0.782 56.430 57.345 -0.221 0.000 1.512 40 W CB 0.211 29.579 29.460 -0.153 0.000 1.322 40 W HN 0.816 nan 8.180 nan 0.000 0.419 41 F N 1.058 121.052 119.950 0.074 0.000 2.111 41 F HA -0.298 4.229 4.527 0.000 0.000 0.300 41 F C 1.308 177.272 175.800 0.273 0.000 1.088 41 F CA 0.982 59.125 58.000 0.238 0.000 1.243 41 F CB -0.093 38.983 39.000 0.125 0.000 0.996 41 F HN 0.181 nan 8.300 nan 0.000 0.483 42 N N 0.759 119.724 118.700 0.442 0.000 2.407 42 N HA 0.139 4.879 4.740 0.000 0.000 0.277 42 N C -1.328 174.389 175.510 0.346 0.000 0.995 42 N CA -0.641 52.612 53.050 0.338 0.000 0.903 42 N CB 0.657 39.301 38.487 0.262 0.000 1.218 42 N HN 0.076 nan 8.380 nan 0.000 0.487 43 N N 2.342 121.215 118.700 0.289 0.000 2.242 43 N HA 0.340 5.081 4.740 0.000 0.000 0.292 43 N C -1.740 173.847 175.510 0.129 0.000 1.125 43 N CA -0.552 52.613 53.050 0.192 0.000 0.783 43 N CB 1.705 40.302 38.487 0.184 0.000 1.558 43 N HN 0.119 nan 8.380 nan 0.000 0.472 44 V N 0.847 120.770 119.914 0.015 0.000 2.547 44 V HA 0.476 4.596 4.120 0.000 0.000 0.299 44 V C -0.035 176.137 176.094 0.130 0.000 1.040 44 V CA -0.604 61.669 62.300 -0.046 0.000 0.913 44 V CB 1.399 32.899 31.823 -0.539 0.000 0.992 44 V HN 0.702 nan 8.190 nan 0.000 0.449 45 E N 1.314 121.645 120.200 0.218 0.000 2.248 45 E HA 0.488 4.838 4.350 0.000 0.000 0.267 45 E C -1.072 175.714 176.600 0.310 0.000 0.877 45 E CA -0.698 55.876 56.400 0.290 0.000 0.759 45 E CB 2.245 32.152 29.700 0.346 0.000 1.182 45 E HN 0.636 nan 8.360 nan 0.000 0.418 46 T N 3.085 117.816 114.554 0.294 0.000 2.856 46 T HA 0.280 4.630 4.350 0.000 0.000 0.292 46 T C -0.202 174.565 174.700 0.112 0.000 0.980 46 T CA -0.649 61.579 62.100 0.212 0.000 1.091 46 T CB 0.575 69.557 68.868 0.191 0.000 0.936 46 T HN 0.064 nan 8.240 nan 0.000 0.503 47 K N 3.315 123.729 120.400 0.024 0.000 2.259 47 K HA 0.480 4.800 4.320 0.000 0.000 0.252 47 K C -2.734 173.748 176.600 -0.197 0.000 0.936 47 K CA -2.637 53.657 56.287 0.012 0.000 0.810 47 K CB 1.681 34.266 32.500 0.142 0.000 1.143 47 K HN 0.258 nan 8.250 nan 0.000 0.427 48 P HA 0.268 nan 4.420 nan 0.000 0.269 48 P C -0.338 176.960 177.300 -0.003 0.000 1.209 48 P CA -0.021 62.997 63.100 -0.137 0.000 0.776 48 P CB 0.718 32.327 31.700 -0.151 0.000 0.876 49 G N 0.903 109.746 108.800 0.073 0.000 2.338 49 G HA2 0.109 4.069 3.960 0.000 0.000 0.295 49 G HA3 0.109 4.069 3.960 0.000 0.000 0.295 49 G C -0.666 174.306 174.900 0.119 0.000 1.461 49 G CA -0.523 44.639 45.100 0.103 0.000 0.817 49 G HN 0.360 nan 8.290 nan 0.000 0.556 50 Q N -0.297 119.586 119.800 0.139 0.000 2.319 50 Q HA 0.379 4.719 4.340 0.000 0.000 0.202 50 Q C 1.391 177.527 176.000 0.228 0.000 0.896 50 Q CA 0.409 56.285 55.803 0.122 0.000 0.942 50 Q CB 0.819 29.624 28.738 0.111 0.000 1.083 50 Q HN 1.687 nan 8.270 nan 0.000 0.510 51 G N 2.169 111.177 108.800 0.347 0.000 2.697 51 G HA2 -0.314 3.646 3.960 0.000 0.000 0.240 51 G HA3 -0.314 3.646 3.960 0.000 0.000 0.240 51 G C -0.882 174.374 174.900 0.593 0.000 1.346 51 G CA -0.196 45.248 45.100 0.574 0.000 0.887 51 G HN 0.344 nan 8.290 nan 0.000 0.569 52 F N 2.497 122.709 119.950 0.436 0.000 2.579 52 F HA 0.645 5.172 4.527 0.000 0.000 0.325 52 F C -2.031 173.915 175.800 0.243 0.000 1.162 52 F CA -1.825 56.370 58.000 0.326 0.000 0.946 52 F CB 2.188 41.365 39.000 0.296 0.000 1.211 52 F HN 0.570 nan 8.300 nan 0.000 0.447 53 P HA 0.060 nan 4.420 nan 0.000 0.271 53 P C -0.499 176.860 177.300 0.099 0.000 1.244 53 P CA -0.113 62.757 63.100 -0.384 0.000 0.793 53 P CB 0.589 31.795 31.700 -0.824 0.000 0.984 54 T N 1.411 116.038 114.554 0.122 0.000 2.829 54 T HA -0.004 4.346 4.350 0.000 0.000 0.293 54 T C 0.566 175.439 174.700 0.289 0.000 0.970 54 T CA 0.954 63.186 62.100 0.220 0.000 1.168 54 T CB -0.887 68.075 68.868 0.156 0.000 0.911 54 T HN 0.617 nan 8.240 nan 0.000 0.535 55 D N 1.305 121.838 120.400 0.221 0.000 2.945 55 D HA -0.157 4.483 4.640 0.000 0.000 0.225 55 D C 1.177 177.587 176.300 0.183 0.000 1.158 55 D CA 0.966 55.039 54.000 0.123 0.000 0.805 55 D CB -0.875 39.983 40.800 0.098 0.000 1.098 55 D HN 0.860 nan 8.370 nan 0.000 0.426 56 W N -0.060 121.290 121.300 0.085 0.000 2.321 56 W HA -0.184 4.476 4.660 0.000 0.000 0.285 56 W C 1.285 177.760 176.519 -0.073 0.000 1.213 56 W CA 1.205 58.455 57.345 -0.158 0.000 1.205 56 W CB -0.966 28.371 29.460 -0.205 0.000 1.134 56 W HN 0.271 nan 8.180 nan 0.000 0.549 57 E N 0.731 120.431 120.200 -0.832 0.000 2.478 57 E HA -0.133 4.217 4.350 0.000 0.000 0.198 57 E C 0.641 177.017 176.600 -0.373 0.000 1.046 57 E CA 0.118 56.006 56.400 -0.853 0.000 0.870 57 E CB -0.344 28.684 29.700 -1.120 0.000 0.818 57 E HN 0.015 nan 8.360 nan 0.000 0.527 58 N N 1.529 120.127 118.700 -0.169 0.000 2.663 58 N HA -0.037 4.703 4.740 0.000 0.000 0.250 58 N C 0.465 175.936 175.510 -0.066 0.000 1.129 58 N CA 0.078 53.069 53.050 -0.098 0.000 0.995 58 N CB 0.505 38.950 38.487 -0.069 0.000 1.324 58 N HN -0.027 nan 8.380 nan 0.000 0.512 59 Q N 1.359 121.074 119.800 -0.141 0.000 2.364 59 Q HA -0.074 4.266 4.340 0.000 0.000 0.207 59 Q C 0.745 176.661 176.000 -0.141 0.000 0.970 59 Q CA 0.939 56.642 55.803 -0.167 0.000 0.888 59 Q CB 0.227 28.819 28.738 -0.244 0.000 0.951 59 Q HN 0.559 nan 8.270 nan 0.000 0.469 60 E N 0.550 120.677 120.200 -0.122 0.000 2.208 60 E HA -0.113 4.237 4.350 0.000 0.000 0.193 60 E C 1.753 178.261 176.600 -0.155 0.000 0.988 60 E CA 1.013 57.338 56.400 -0.124 0.000 0.828 60 E CB 0.050 29.694 29.700 -0.094 0.000 0.763 60 E HN 0.387 nan 8.360 nan 0.000 0.478 61 K N -0.998 119.295 120.400 -0.178 0.000 2.202 61 K HA 0.006 4.326 4.320 0.000 0.000 0.201 61 K C 1.222 177.646 176.600 -0.294 0.000 1.051 61 K CA 0.611 56.740 56.287 -0.263 0.000 0.977 61 K CB -0.020 32.255 32.500 -0.374 0.000 0.792 61 K HN 0.146 nan 8.250 nan 0.000 0.469 62 Y N 1.127 121.335 120.300 -0.154 0.000 2.478 62 Y HA 0.178 4.728 4.550 0.000 0.000 0.261 62 Y C -0.104 175.657 175.900 -0.232 0.000 1.127 62 Y CA -0.360 57.651 58.100 -0.147 0.000 1.288 62 Y CB 0.840 39.232 38.460 -0.113 0.000 1.084 62 Y HN -0.078 nan 8.280 nan 0.000 0.530 63 K N -0.029 120.268 120.400 -0.172 0.000 3.069 63 K HA -0.164 4.156 4.320 0.000 0.000 0.267 63 K C 0.201 176.667 176.600 -0.223 0.000 1.082 63 K CA 0.755 56.879 56.287 -0.272 0.000 0.782 63 K CB -2.177 30.022 32.500 -0.502 0.000 1.230 63 K HN 0.483 nan 8.250 nan 0.000 0.488 64 G N -0.437 108.224 108.800 -0.232 0.000 2.562 64 G HA2 0.584 4.544 3.960 0.000 0.000 0.275 64 G HA3 0.584 4.544 3.960 0.000 0.000 0.275 64 G C 0.819 175.508 174.900 -0.350 0.000 1.196 64 G CA 0.719 45.641 45.100 -0.295 0.000 0.908 64 G HN 0.776 nan 8.290 nan 0.000 0.524 65 G N -1.021 107.576 108.800 -0.338 0.000 2.645 65 G HA2 -0.159 3.801 3.960 0.000 0.000 0.246 65 G HA3 -0.159 3.801 3.960 0.000 0.000 0.246 65 G C -0.261 174.475 174.900 -0.273 0.000 1.322 65 G CA 0.271 45.228 45.100 -0.239 0.000 0.898 65 G HN 0.832 nan 8.290 nan 0.000 0.573 66 W N -0.163 121.138 121.300 0.003 0.000 2.578 66 W HA 0.770 5.430 4.660 0.000 0.000 0.364 66 W C 0.883 177.407 176.519 0.008 0.000 1.144 66 W CA -0.271 57.080 57.345 0.011 0.000 1.242 66 W CB 0.980 30.462 29.460 0.037 0.000 1.382 66 W HN 0.700 nan 8.180 nan 0.000 0.625 67 I N -0.746 120.004 120.570 0.300 0.000 2.969 67 I HA 0.652 4.823 4.170 0.000 0.000 0.307 67 I C -1.021 175.193 176.117 0.163 0.000 1.149 67 I CA -1.638 59.761 61.300 0.166 0.000 1.008 67 I CB 2.447 40.498 38.000 0.085 0.000 1.232 67 I HN 0.462 nan 8.210 nan 0.000 0.435 68 R N 3.719 124.279 120.500 0.099 0.000 2.310 68 R HA 0.473 4.813 4.340 0.000 0.000 0.324 68 R C -0.623 175.707 176.300 0.050 0.000 0.955 68 R CA -0.561 55.580 56.100 0.068 0.000 0.830 68 R CB 1.404 31.728 30.300 0.041 0.000 1.154 68 R HN 0.740 nan 8.270 nan 0.000 0.458 69 K N 2.540 122.970 120.400 0.049 0.000 2.159 69 K HA 0.015 4.335 4.320 0.000 0.000 0.242 69 K C 1.131 177.745 176.600 0.023 0.000 1.043 69 K CA -0.119 56.189 56.287 0.035 0.000 0.856 69 K CB 0.365 32.887 32.500 0.036 0.000 1.072 69 K HN 0.460 nan 8.250 nan 0.000 0.514 70 I N 0.953 121.533 120.570 0.018 0.000 2.617 70 I HA -0.179 3.991 4.170 0.000 0.000 0.256 70 I C 1.349 177.471 176.117 0.010 0.000 1.167 70 I CA 0.885 62.192 61.300 0.012 0.000 1.469 70 I CB -0.794 37.211 38.000 0.010 0.000 1.098 70 I HN 0.549 nan 8.210 nan 0.000 0.436 71 N N 1.056 119.763 118.700 0.012 0.000 2.521 71 N HA 0.068 4.808 4.740 0.000 0.000 0.188 71 N C 1.536 177.050 175.510 0.007 0.000 1.146 71 N CA 0.884 53.939 53.050 0.009 0.000 0.893 71 N CB -0.297 38.197 38.487 0.010 0.000 0.975 71 N HN 0.376 nan 8.380 nan 0.000 0.451 72 G N -0.952 107.853 108.800 0.008 0.000 2.225 72 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 72 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 72 G C 0.005 174.905 174.900 0.000 0.000 0.988 72 G CA 0.230 45.332 45.100 0.002 0.000 0.625 72 G HN 0.355 nan 8.290 nan 0.000 0.527 73 K N -0.000 120.406 120.400 0.010 0.000 2.219 73 K HA 0.533 4.853 4.320 0.000 0.000 0.258 73 K C 0.243 176.862 176.600 0.031 0.000 1.008 73 K CA -0.622 55.673 56.287 0.013 0.000 0.928 73 K CB 0.973 33.489 32.500 0.026 0.000 0.983 73 K HN 0.136 nan 8.250 nan 0.000 0.484 74 L N 1.704 122.942 121.223 0.025 0.000 2.312 74 L HA 0.294 4.634 4.340 0.000 0.000 0.281 74 L C 0.001 177.031 176.870 0.267 0.000 1.070 74 L CA 0.258 55.144 54.840 0.076 0.000 0.805 74 L CB 0.850 42.803 42.059 -0.177 0.000 1.174 74 L HN 0.567 nan 8.230 nan 0.000 0.434 75 Q N 4.724 124.769 119.800 0.410 0.000 2.309 75 Q HA 0.478 4.818 4.340 0.000 0.000 0.273 75 Q C -2.686 173.464 176.000 0.250 0.000 1.040 75 Q CA -1.802 54.203 55.803 0.337 0.000 0.834 75 Q CB 2.804 31.632 28.738 0.150 0.000 1.345 75 Q HN 0.310 nan 8.270 nan 0.000 0.414 76 P HA 0.022 nan 4.420 nan 0.000 0.267 76 P C -0.262 176.934 177.300 -0.173 0.000 1.205 76 P CA 0.141 63.007 63.100 -0.389 0.000 0.765 76 P CB 0.475 31.889 31.700 -0.477 0.000 0.828 77 R N 3.585 123.981 120.500 -0.174 0.000 2.303 77 R HA -0.108 4.232 4.340 0.000 0.000 0.225 77 R C 1.499 177.717 176.300 -0.137 0.000 1.114 77 R CA 1.327 57.355 56.100 -0.120 0.000 1.007 77 R CB -0.292 29.927 30.300 -0.135 0.000 0.861 77 R HN 0.495 nan 8.270 nan 0.000 0.471 78 M N -0.611 118.897 119.600 -0.154 0.000 2.319 78 M HA 0.056 4.536 4.480 0.000 0.000 0.265 78 M C 0.701 176.974 176.300 -0.045 0.000 1.068 78 M CA 1.157 56.399 55.300 -0.097 0.000 1.118 78 M CB 0.402 32.948 32.600 -0.091 0.000 1.395 78 M HN 0.380 nan 8.290 nan 0.000 0.435 79 G N 0.488 109.251 108.800 -0.063 0.000 2.340 79 G HA2 -0.083 3.877 3.960 0.000 0.000 0.527 79 G HA3 -0.083 3.877 3.960 0.000 0.000 0.527 79 G C -1.223 173.654 174.900 -0.040 0.000 1.381 79 G CA -0.747 44.331 45.100 -0.035 0.000 1.001 79 G HN 0.441 nan 8.290 nan 0.000 0.626 80 N N -0.293 118.395 118.700 -0.020 0.000 2.285 80 N HA 0.292 5.032 4.740 0.000 0.000 0.262 80 N C 1.559 177.052 175.510 -0.028 0.000 1.299 80 N CA 0.228 53.272 53.050 -0.010 0.000 0.930 80 N CB 0.329 38.819 38.487 0.005 0.000 1.157 80 N HN 0.758 nan 8.380 nan 0.000 0.532 81 R N -1.059 119.428 120.500 -0.020 0.000 2.113 81 R HA -0.188 4.152 4.340 0.000 0.000 0.244 81 R C 1.978 178.243 176.300 -0.058 0.000 1.142 81 R CA 2.079 58.157 56.100 -0.037 0.000 0.953 81 R CB -0.889 29.399 30.300 -0.021 0.000 0.860 81 R HN 0.723 nan 8.270 nan 0.000 0.438 82 A N 0.940 123.731 122.820 -0.048 0.000 1.872 82 A HA -0.125 4.195 4.320 0.000 0.000 0.214 82 A C 2.220 179.762 177.584 -0.070 0.000 1.187 82 A CA 1.217 53.218 52.037 -0.060 0.000 0.614 82 A CB -0.417 18.558 19.000 -0.041 0.000 0.826 82 A HN 0.172 nan 8.150 nan 0.000 0.442 83 M N -0.752 118.817 119.600 -0.052 0.000 2.082 83 M HA -0.184 4.296 4.480 0.000 0.000 0.258 83 M C 2.260 178.517 176.300 -0.071 0.000 1.069 83 M CA 1.923 57.194 55.300 -0.050 0.000 1.102 83 M CB -0.440 32.143 32.600 -0.029 0.000 1.336 83 M HN 0.548 nan 8.290 nan 0.000 0.404 84 L N -0.174 121.003 121.223 -0.077 0.000 2.056 84 L HA -0.204 4.136 4.340 0.000 0.000 0.207 84 L C 2.232 179.012 176.870 -0.151 0.000 1.078 84 L CA 0.990 55.774 54.840 -0.094 0.000 0.749 84 L CB -0.158 41.849 42.059 -0.086 0.000 0.901 84 L HN 0.211 nan 8.230 nan 0.000 0.433 85 L N 0.364 121.487 121.223 -0.167 0.000 2.079 85 L HA -0.118 4.222 4.340 0.000 0.000 0.210 85 L C 2.456 179.142 176.870 -0.307 0.000 1.081 85 L CA 1.982 56.676 54.840 -0.244 0.000 0.752 85 L CB -1.482 40.456 42.059 -0.201 0.000 0.896 85 L HN 0.338 nan 8.230 nan 0.000 0.433 86 G N -1.527 107.139 108.800 -0.222 0.000 2.598 86 G HA2 -0.185 3.775 3.960 0.000 0.000 0.215 86 G HA3 -0.185 3.775 3.960 0.000 0.000 0.215 86 G C 1.429 176.181 174.900 -0.246 0.000 1.131 86 G CA 0.227 45.194 45.100 -0.223 0.000 0.785 86 G HN 0.391 nan 8.290 nan 0.000 0.539 87 K N -0.314 119.947 120.400 -0.231 0.000 2.397 87 K HA 0.352 4.672 4.320 0.000 0.000 0.202 87 K C 1.587 178.046 176.600 -0.235 0.000 1.022 87 K CA -0.398 55.769 56.287 -0.200 0.000 1.141 87 K CB 0.422 32.829 32.500 -0.154 0.000 0.857 87 K HN 0.274 nan 8.250 nan 0.000 0.514 88 I N 0.473 120.809 120.570 -0.390 0.000 2.315 88 I HA -0.234 3.936 4.170 0.000 0.000 0.248 88 I C 1.081 177.050 176.117 -0.246 0.000 1.117 88 I CA 1.300 62.371 61.300 -0.383 0.000 1.404 88 I CB 0.144 37.797 38.000 -0.578 0.000 1.071 88 I HN 0.042 nan 8.210 nan 0.000 0.419 89 F N 1.600 121.526 119.950 -0.041 0.000 2.546 89 F HA 0.170 4.697 4.527 0.000 0.000 0.298 89 F C 1.034 176.828 175.800 -0.010 0.000 1.120 89 F CA 0.428 58.422 58.000 -0.010 0.000 1.456 89 F CB -0.714 38.276 39.000 -0.018 0.000 1.088 89 F HN 0.085 nan 8.300 nan 0.000 0.572 90 A N 0.323 123.189 122.820 0.077 0.000 2.480 90 A HA 0.219 4.539 4.320 0.000 0.000 0.302 90 A C -0.585 176.965 177.584 -0.057 0.000 1.151 90 A CA -0.873 51.177 52.037 0.021 0.000 0.907 90 A CB -0.427 18.593 19.000 0.034 0.000 1.487 90 A HN -0.024 nan 8.150 nan 0.000 0.396 91 N N 4.312 122.971 118.700 -0.068 0.000 2.418 91 N HA 0.048 4.788 4.740 0.000 0.000 0.277 91 N C -0.870 174.542 175.510 -0.164 0.000 1.317 91 N CA -0.927 52.058 53.050 -0.109 0.000 0.922 91 N CB 0.879 39.335 38.487 -0.052 0.000 1.194 91 N HN 0.443 nan 8.380 nan 0.000 0.485 92 P HA -0.085 nan 4.420 nan 0.000 0.234 92 P C 0.067 177.156 177.300 -0.352 0.000 1.167 92 P CA 1.204 64.085 63.100 -0.366 0.000 0.763 92 P CB 0.225 31.641 31.700 -0.472 0.000 0.835 93 H N -1.475 117.589 119.070 -0.011 0.000 2.750 93 H HA 0.191 4.747 4.556 0.000 0.000 0.263 93 H C 1.022 176.389 175.328 0.066 0.000 0.964 93 H CA -0.858 55.194 56.048 0.007 0.000 1.205 93 H CB -0.355 29.412 29.762 0.008 0.000 1.454 93 H HN 0.084 nan 8.280 nan 0.000 0.503 94 L N 5.575 126.870 121.223 0.120 0.000 2.653 94 L HA -0.012 4.328 4.340 0.000 0.000 0.288 94 L C -1.931 175.032 176.870 0.155 0.000 1.243 94 L CA -0.633 54.273 54.840 0.110 0.000 0.906 94 L CB 0.306 42.381 42.059 0.026 0.000 1.154 94 L HN -0.011 nan 8.230 nan 0.000 0.498 95 P HA 0.254 nan 4.420 nan 0.000 0.280 95 P C -0.346 177.071 177.300 0.196 0.000 1.244 95 P CA -0.408 62.830 63.100 0.229 0.000 0.784 95 P CB 1.162 32.927 31.700 0.108 0.000 0.913 96 G N 1.907 110.790 108.800 0.139 0.000 2.477 96 G HA2 0.220 4.180 3.960 0.000 0.000 0.304 96 G HA3 0.220 4.180 3.960 0.000 0.000 0.304 96 G C 0.879 175.897 174.900 0.197 0.000 1.175 96 G CA -0.675 44.503 45.100 0.129 0.000 0.907 96 G HN 0.440 nan 8.290 nan 0.000 0.509 97 I N 0.098 120.743 120.570 0.126 0.000 2.185 97 I HA -0.217 3.953 4.170 0.000 0.000 0.246 97 I C 1.948 178.147 176.117 0.137 0.000 1.088 97 I CA 1.782 63.125 61.300 0.072 0.000 1.347 97 I CB -0.007 37.890 38.000 -0.172 0.000 1.041 97 I HN 0.457 nan 8.210 nan 0.000 0.415 98 D N 0.426 120.869 120.400 0.072 0.000 2.263 98 D HA -0.163 4.477 4.640 0.000 0.000 0.208 98 D C 1.708 178.070 176.300 0.103 0.000 0.971 98 D CA 1.089 55.132 54.000 0.072 0.000 0.867 98 D CB -0.341 40.474 40.800 0.026 0.000 0.929 98 D HN 0.451 nan 8.370 nan 0.000 0.492 99 D N -0.625 119.819 120.400 0.074 0.000 2.218 99 D HA -0.118 4.522 4.640 0.000 0.000 0.204 99 D C 1.580 177.841 176.300 -0.065 0.000 0.976 99 D CA 0.757 54.741 54.000 -0.027 0.000 0.853 99 D CB 0.011 40.740 40.800 -0.119 0.000 0.939 99 D HN 0.366 nan 8.370 nan 0.000 0.481 100 Y N -0.741 119.696 120.300 0.227 0.000 2.254 100 Y HA 0.115 4.665 4.550 0.000 0.000 0.274 100 Y C 0.340 176.625 175.900 0.641 0.000 1.093 100 Y CA 0.253 58.615 58.100 0.438 0.000 1.105 100 Y CB 0.089 38.853 38.460 0.507 0.000 1.041 100 Y HN -0.073 nan 8.280 nan 0.000 0.489 101 Y N -2.530 118.057 120.300 0.478 0.000 2.705 101 Y HA 0.227 4.777 4.550 0.000 0.000 0.367 101 Y C -1.305 174.730 175.900 0.225 0.000 1.211 101 Y CA -1.832 56.437 58.100 0.281 0.000 1.375 101 Y CB 0.266 38.914 38.460 0.314 0.000 1.404 101 Y HN 0.062 nan 8.280 nan 0.000 0.514 102 E N 5.592 125.888 120.200 0.160 0.000 2.217 102 E HA 0.293 4.643 4.350 0.000 0.000 0.279 102 E C -2.329 174.334 176.600 0.105 0.000 1.068 102 E CA -2.284 54.118 56.400 0.005 0.000 0.882 102 E CB 0.857 30.580 29.700 0.038 0.000 1.039 102 E HN 0.427 nan 8.360 nan 0.000 0.418 103 P HA -0.008 nan 4.420 nan 0.000 0.267 103 P C -1.048 176.270 177.300 0.029 0.000 1.209 103 P CA 0.306 63.352 63.100 -0.089 0.000 0.763 103 P CB -0.012 31.622 31.700 -0.110 0.000 0.816 104 F N 1.002 121.024 119.950 0.120 0.000 2.639 104 F HA 0.879 5.406 4.527 0.000 0.000 0.339 104 F C -0.402 175.308 175.800 -0.150 0.000 1.071 104 F CA -1.080 56.881 58.000 -0.065 0.000 0.994 104 F CB 1.340 40.252 39.000 -0.146 0.000 1.341 104 F HN 0.136 nan 8.300 nan 0.000 0.498 105 D N -0.659 119.703 120.400 -0.064 0.000 2.626 105 D HA 0.503 5.143 4.640 0.000 0.000 0.278 105 D C -1.885 174.095 176.300 -0.534 0.000 1.211 105 D CA -0.492 53.415 54.000 -0.156 0.000 0.903 105 D CB 2.423 43.239 40.800 0.026 0.000 1.408 105 D HN 0.391 nan 8.370 nan 0.000 0.454 106 F N 0.119 120.068 119.950 -0.002 0.000 2.579 106 F HA 0.315 4.842 4.527 0.000 0.000 0.324 106 F C 0.545 176.141 175.800 -0.340 0.000 1.058 106 F CA -0.817 57.013 58.000 -0.283 0.000 0.944 106 F CB 1.359 39.995 39.000 -0.608 0.000 1.245 106 F HN -0.035 nan 8.300 nan 0.000 0.477 107 D N 1.947 122.315 120.400 -0.053 0.000 2.619 107 D HA 0.073 4.713 4.640 0.000 0.000 0.224 107 D C 0.724 177.041 176.300 0.028 0.000 1.133 107 D CA 0.306 54.310 54.000 0.008 0.000 1.017 107 D CB -0.205 40.615 40.800 0.033 0.000 1.077 107 D HN 0.462 nan 8.370 nan 0.000 0.503 108 Y N 0.520 120.910 120.300 0.149 0.000 2.274 108 Y HA -0.167 4.383 4.550 0.000 0.000 0.290 108 Y C 2.382 178.356 175.900 0.123 0.000 1.145 108 Y CA 0.708 58.892 58.100 0.141 0.000 1.203 108 Y CB 0.015 38.548 38.460 0.122 0.000 0.984 108 Y HN 0.160 nan 8.280 nan 0.000 0.533 109 Q N 0.147 120.054 119.800 0.178 0.000 2.364 109 Q HA -0.179 4.161 4.340 0.000 0.000 0.209 109 Q C 1.666 177.754 176.000 0.146 0.000 0.977 109 Q CA 0.997 56.828 55.803 0.048 0.000 0.885 109 Q CB -0.530 28.206 28.738 -0.004 0.000 0.941 109 Q HN 0.538 nan 8.270 nan 0.000 0.464 110 N N 0.417 119.206 118.700 0.148 0.000 2.244 110 N HA -0.081 4.659 4.740 0.000 0.000 0.183 110 N C 1.618 177.219 175.510 0.151 0.000 1.016 110 N CA 0.647 53.769 53.050 0.121 0.000 0.866 110 N CB -0.082 38.455 38.487 0.084 0.000 0.980 110 N HN 0.184 nan 8.380 nan 0.000 0.430 111 L N -0.616 120.737 121.223 0.217 0.000 2.131 111 L HA -0.181 4.159 4.340 0.000 0.000 0.210 111 L C 1.929 178.880 176.870 0.135 0.000 1.092 111 L CA 1.092 56.035 54.840 0.172 0.000 0.759 111 L CB -0.563 41.615 42.059 0.199 0.000 0.903 111 L HN 0.446 nan 8.230 nan 0.000 0.435 112 H N -1.258 117.850 119.070 0.063 0.000 2.399 112 H HA -0.027 4.529 4.556 0.000 0.000 0.300 112 H C 2.232 177.582 175.328 0.038 0.000 1.048 112 H CA 1.693 57.769 56.048 0.047 0.000 1.370 112 H CB 0.145 29.937 29.762 0.050 0.000 1.428 112 H HN 0.379 nan 8.280 nan 0.000 0.534 113 T N -0.866 113.797 114.554 0.182 0.000 3.107 113 T HA 0.343 4.693 4.350 0.000 0.000 0.249 113 T C 1.049 175.792 174.700 0.072 0.000 1.096 113 T CA 0.062 62.224 62.100 0.103 0.000 1.012 113 T CB -0.229 68.687 68.868 0.080 0.000 0.977 113 T HN 0.323 nan 8.240 nan 0.000 0.527 114 A N 4.326 127.189 122.820 0.072 0.000 2.583 114 A HA 0.362 4.682 4.320 0.000 0.000 0.249 114 A C -1.366 176.241 177.584 0.038 0.000 1.035 114 A CA -0.855 51.212 52.037 0.050 0.000 0.777 114 A CB -0.385 18.642 19.000 0.044 0.000 0.942 114 A HN 0.505 nan 8.150 nan 0.000 0.516 115 P HA 0.116 nan 4.420 nan 0.000 0.274 115 P C -0.075 177.237 177.300 0.019 0.000 1.231 115 P CA -0.487 62.628 63.100 0.025 0.000 0.790 115 P CB 0.558 32.271 31.700 0.023 0.000 0.951 116 E N 0.963 121.173 120.200 0.017 0.000 2.502 116 E HA 0.106 4.456 4.350 0.000 0.000 0.261 116 E C 0.785 177.392 176.600 0.011 0.000 0.974 116 E CA 0.762 57.169 56.400 0.013 0.000 0.936 116 E CB -0.550 29.156 29.700 0.011 0.000 0.926 116 E HN 0.812 nan 8.360 nan 0.000 0.459 117 G N 3.326 112.131 108.800 0.010 0.000 2.212 117 G HA2 -0.251 3.709 3.960 0.000 0.000 0.255 117 G HA3 -0.251 3.709 3.960 0.000 0.000 0.255 117 G C -0.027 174.879 174.900 0.010 0.000 1.062 117 G CA 0.249 45.354 45.100 0.009 0.000 0.815 117 G HN 0.503 nan 8.290 nan 0.000 0.497 118 S N -0.397 115.310 115.700 0.011 0.000 2.562 118 S HA 0.333 4.803 4.470 0.000 0.000 0.281 118 S C 1.599 176.205 174.600 0.010 0.000 1.333 118 S CA 0.024 58.231 58.200 0.012 0.000 1.052 118 S CB 1.262 64.470 63.200 0.014 0.000 0.884 118 S HN 0.400 nan 8.310 nan 0.000 0.506 119 K N 1.676 122.082 120.400 0.009 0.000 2.097 119 K HA -0.035 4.285 4.320 0.000 0.000 0.206 119 K C 1.009 177.613 176.600 0.007 0.000 1.049 119 K CA 0.853 57.145 56.287 0.008 0.000 0.933 119 K CB -0.069 32.436 32.500 0.008 0.000 0.717 119 K HN 0.699 nan 8.250 nan 0.000 0.442 120 S N -1.014 114.691 115.700 0.008 0.000 2.667 120 S HA 0.232 4.702 4.470 0.000 0.000 0.292 120 S C -0.767 173.839 174.600 0.009 0.000 1.126 120 S CA -1.150 57.055 58.200 0.007 0.000 0.881 120 S CB 1.542 64.746 63.200 0.008 0.000 1.132 120 S HN 0.128 nan 8.310 nan 0.000 0.492 121 Q N 1.791 121.595 119.800 0.007 0.000 2.274 121 Q HA 0.183 4.523 4.340 0.000 0.000 0.280 121 Q C -1.964 174.043 176.000 0.011 0.000 1.047 121 Q CA -1.096 54.711 55.803 0.007 0.000 0.907 121 Q CB 0.146 28.887 28.738 0.004 0.000 1.171 121 Q HN 0.501 nan 8.270 nan 0.000 0.381 122 P HA 0.151 nan 4.420 nan 0.000 0.270 122 P C -0.554 176.760 177.300 0.024 0.000 1.223 122 P CA -0.151 62.964 63.100 0.024 0.000 0.785 122 P CB 0.815 32.535 31.700 0.033 0.000 0.923 123 I N -0.514 120.073 120.570 0.028 0.000 3.102 123 I HA 0.462 4.632 4.170 0.000 0.000 0.310 123 I C -0.997 175.136 176.117 0.026 0.000 1.246 123 I CA -1.249 60.062 61.300 0.020 0.000 0.979 123 I CB 2.178 40.184 38.000 0.010 0.000 1.267 123 I HN 0.410 nan 8.210 nan 0.000 0.451 124 A N 5.133 127.955 122.820 0.002 0.000 2.267 124 A HA 0.718 5.038 4.320 0.000 0.000 0.315 124 A C -0.305 177.301 177.584 0.036 0.000 1.297 124 A CA -0.569 51.461 52.037 -0.012 0.000 0.865 124 A CB 0.513 19.441 19.000 -0.120 0.000 1.165 124 A HN 0.675 nan 8.150 nan 0.000 0.513 125 R N 2.855 123.404 120.500 0.081 0.000 2.573 125 R HA 0.504 4.844 4.340 0.000 0.000 0.272 125 R C -2.471 173.941 176.300 0.187 0.000 1.009 125 R CA -1.882 54.299 56.100 0.134 0.000 1.059 125 R CB 0.971 31.309 30.300 0.064 0.000 1.112 125 R HN 0.499 nan 8.270 nan 0.000 0.517 126 P HA 0.072 nan 4.420 nan 0.000 0.272 126 P C -1.157 176.075 177.300 -0.113 0.000 1.230 126 P CA -0.097 62.912 63.100 -0.152 0.000 0.788 126 P CB 0.886 32.487 31.700 -0.165 0.000 0.949 127 R N 0.698 121.108 120.500 -0.150 0.000 2.535 127 R HA 0.323 4.663 4.340 0.000 0.000 0.274 127 R C -0.787 175.500 176.300 -0.021 0.000 1.090 127 R CA -0.567 55.498 56.100 -0.058 0.000 0.930 127 R CB 1.438 31.716 30.300 -0.038 0.000 1.223 127 R HN 0.441 nan 8.270 nan 0.000 0.441 128 S N 3.417 119.111 115.700 -0.010 0.000 2.537 128 S HA 0.113 4.583 4.470 0.000 0.000 0.286 128 S C 1.058 175.648 174.600 -0.018 0.000 1.299 128 S CA -0.288 57.906 58.200 -0.009 0.000 1.067 128 S CB 0.452 63.626 63.200 -0.042 0.000 0.864 128 S HN 0.641 nan 8.310 nan 0.000 0.494 129 L N 5.357 126.571 121.223 -0.016 0.000 2.591 129 L HA 0.103 4.443 4.340 0.000 0.000 0.228 129 L C 1.194 178.030 176.870 -0.056 0.000 1.133 129 L CA 0.108 54.955 54.840 0.012 0.000 0.880 129 L CB -0.113 41.981 42.059 0.059 0.000 1.033 129 L HN 0.714 nan 8.230 nan 0.000 0.450 130 I N -1.075 119.374 120.570 -0.201 0.000 2.927 130 I HA -0.056 4.114 4.170 0.000 0.000 0.268 130 I C 2.363 178.326 176.117 -0.256 0.000 1.153 130 I CA 1.404 62.444 61.300 -0.433 0.000 1.459 130 I CB -0.920 36.762 38.000 -0.530 0.000 1.149 130 I HN 0.270 nan 8.210 nan 0.000 0.443 131 T N -2.618 111.847 114.554 -0.148 0.000 3.000 131 T HA 0.303 4.653 4.350 0.000 0.000 0.248 131 T C 1.632 176.306 174.700 -0.043 0.000 1.034 131 T CA 0.818 62.864 62.100 -0.090 0.000 1.060 131 T CB 0.736 69.557 68.868 -0.079 0.000 0.983 131 T HN 0.409 nan 8.240 nan 0.000 0.482 132 G N 1.544 110.325 108.800 -0.032 0.000 2.179 132 G HA2 -0.204 3.756 3.960 0.000 0.000 0.260 132 G HA3 -0.204 3.756 3.960 0.000 0.000 0.260 132 G C -0.103 174.792 174.900 -0.008 0.000 0.977 132 G CA 0.196 45.292 45.100 -0.007 0.000 0.641 132 G HN 0.642 nan 8.290 nan 0.000 0.533 133 E N 0.036 120.225 120.200 -0.018 0.000 2.314 133 E HA 0.464 4.814 4.350 0.000 0.000 0.262 133 E C 0.694 177.286 176.600 -0.013 0.000 1.093 133 E CA -0.856 55.536 56.400 -0.014 0.000 0.908 133 E CB 0.893 30.581 29.700 -0.019 0.000 1.091 133 E HN 0.362 nan 8.360 nan 0.000 0.425 134 R N 0.993 121.488 120.500 -0.008 0.000 2.537 134 R HA 0.108 4.448 4.340 0.000 0.000 0.280 134 R C -0.369 175.923 176.300 -0.012 0.000 1.058 134 R CA 0.465 56.561 56.100 -0.007 0.000 1.057 134 R CB 0.236 30.536 30.300 0.000 0.000 0.973 134 R HN 0.438 nan 8.270 nan 0.000 0.438 135 M N 4.562 124.152 119.600 -0.017 0.000 2.180 135 M HA 0.312 4.792 4.480 0.000 0.000 0.350 135 M C 0.808 177.101 176.300 -0.013 0.000 1.125 135 M CA -0.467 54.821 55.300 -0.020 0.000 1.031 135 M CB 2.150 34.728 32.600 -0.036 0.000 1.623 135 M HN 0.918 nan 8.290 nan 0.000 0.451 136 A N 3.760 126.576 122.820 -0.008 0.000 2.015 136 A HA -0.023 4.297 4.320 0.000 0.000 0.219 136 A C 0.774 178.360 177.584 0.003 0.000 1.163 136 A CA 1.409 53.447 52.037 0.000 0.000 0.646 136 A CB 0.128 19.129 19.000 0.001 0.000 0.806 136 A HN 0.771 nan 8.150 nan 0.000 0.448 137 K N -0.370 120.026 120.400 -0.006 0.000 2.592 137 K HA 0.293 4.613 4.320 0.000 0.000 0.259 137 K C -1.709 174.875 176.600 -0.026 0.000 0.937 137 K CA -0.809 55.478 56.287 -0.001 0.000 0.874 137 K CB 0.691 33.202 32.500 0.020 0.000 1.339 137 K HN -0.048 nan 8.250 nan 0.000 0.425 138 I N 4.247 124.785 120.570 -0.053 0.000 2.494 138 I HA 0.035 4.205 4.170 0.000 0.000 0.289 138 I C 0.628 176.738 176.117 -0.012 0.000 1.106 138 I CA 0.656 61.881 61.300 -0.125 0.000 1.369 138 I CB 0.652 38.482 38.000 -0.284 0.000 1.410 138 I HN 0.807 nan 8.210 nan 0.000 0.523 139 E N 4.833 124.958 120.200 -0.125 0.000 2.498 139 E HA 0.165 4.515 4.350 0.000 0.000 0.203 139 E C 0.216 176.332 176.600 -0.807 0.000 1.013 139 E CA 0.041 56.302 56.400 -0.231 0.000 0.927 139 E CB 0.752 30.381 29.700 -0.118 0.000 1.012 139 E HN 0.487 nan 8.360 nan 0.000 0.482 140 K N -0.740 119.040 120.400 -1.035 0.000 2.660 140 K HA 0.506 4.826 4.320 0.000 0.000 0.285 140 K C -1.448 174.917 176.600 -0.392 0.000 0.997 140 K CA -0.566 54.905 56.287 -1.359 0.000 0.861 140 K CB 1.684 33.859 32.500 -0.542 0.000 1.469 140 K HN 0.083 nan 8.250 nan 0.000 0.395 141 G N 0.873 109.640 108.800 -0.055 0.000 2.708 141 G HA2 0.482 4.442 3.960 0.000 0.000 0.289 141 G HA3 0.482 4.442 3.960 0.000 0.000 0.289 141 G C -2.525 172.262 174.900 -0.189 0.000 1.416 141 G CA -1.043 44.071 45.100 0.024 0.000 0.829 141 G HN 0.360 nan 8.290 nan 0.000 0.480 142 P HA 0.002 nan 4.420 nan 0.000 0.231 142 P C 0.371 177.411 177.300 -0.433 0.000 1.168 142 P CA 0.867 63.570 63.100 -0.661 0.000 0.779 142 P CB 0.488 31.389 31.700 -1.333 0.000 0.844 143 N N -1.156 117.387 118.700 -0.261 0.000 2.451 143 N HA 0.017 4.757 4.740 0.000 0.000 0.271 143 N C 0.782 176.327 175.510 0.058 0.000 1.410 143 N CA -0.686 52.297 53.050 -0.111 0.000 0.884 143 N CB -0.614 37.693 38.487 -0.299 0.000 1.332 143 N HN -0.034 nan 8.380 nan 0.000 0.498 144 W N 0.797 122.067 121.300 -0.050 0.000 2.331 144 W HA -0.116 4.544 4.660 0.000 0.000 0.291 144 W C 0.110 176.652 176.519 0.039 0.000 1.214 144 W CA 1.335 58.685 57.345 0.008 0.000 1.228 144 W CB 0.378 29.873 29.460 0.059 0.000 1.135 144 W HN 0.376 nan 8.180 nan 0.000 0.537 145 E N -0.010 120.330 120.200 0.234 0.000 2.465 145 E HA -0.047 4.303 4.350 0.000 0.000 0.191 145 E C 0.483 177.135 176.600 0.088 0.000 1.053 145 E CA -0.330 56.159 56.400 0.147 0.000 0.869 145 E CB -0.272 29.546 29.700 0.196 0.000 0.977 145 E HN 0.064 nan 8.360 nan 0.000 0.483 146 D N 2.318 122.756 120.400 0.063 0.000 2.648 146 D HA -0.142 4.498 4.640 0.000 0.000 0.229 146 D C -0.250 176.095 176.300 0.076 0.000 1.119 146 D CA 0.790 54.843 54.000 0.087 0.000 0.850 146 D CB 0.387 41.181 40.800 -0.010 0.000 1.169 146 D HN 0.006 nan 8.370 nan 0.000 0.489 147 D N 3.068 123.562 120.400 0.157 0.000 2.697 147 D HA -0.222 4.418 4.640 0.000 0.000 0.235 147 D C 0.615 176.938 176.300 0.039 0.000 1.167 147 D CA 0.453 54.520 54.000 0.112 0.000 0.656 147 D CB -1.171 39.696 40.800 0.111 0.000 1.025 147 D HN 0.603 nan 8.370 nan 0.000 0.419 148 L N -2.282 118.954 121.223 0.022 0.000 3.660 148 L HA -0.226 4.114 4.340 0.000 0.000 0.440 148 L C 1.068 177.951 176.870 0.022 0.000 1.262 148 L CA 0.849 55.696 54.840 0.012 0.000 0.837 148 L CB -1.533 40.520 42.059 -0.009 0.000 1.689 148 L HN 0.476 nan 8.230 nan 0.000 0.890 149 G N 0.633 109.440 108.800 0.010 0.000 2.457 149 G HA2 0.576 4.536 3.960 0.000 0.000 0.316 149 G HA3 0.576 4.536 3.960 0.000 0.000 0.316 149 G C 0.531 175.439 174.900 0.014 0.000 1.030 149 G CA 0.505 45.589 45.100 -0.027 0.000 1.073 149 G HN 0.771 nan 8.290 nan 0.000 0.430 150 G N 1.820 110.645 108.800 0.042 0.000 2.326 150 G HA2 0.085 4.045 3.960 0.000 0.000 0.478 150 G HA3 0.085 4.045 3.960 0.000 0.000 0.478 150 G C -0.417 174.539 174.900 0.093 0.000 1.551 150 G CA -1.144 44.006 45.100 0.083 0.000 0.946 150 G HN 0.602 nan 8.290 nan 0.000 0.671 151 E N 0.621 120.881 120.200 0.099 0.000 2.481 151 E HA 0.056 4.406 4.350 0.000 0.000 0.263 151 E C 0.921 177.606 176.600 0.141 0.000 0.992 151 E CA 0.028 56.500 56.400 0.120 0.000 0.938 151 E CB 0.890 30.651 29.700 0.102 0.000 0.933 151 E HN 0.480 nan 8.360 nan 0.000 0.453 152 F N 3.533 123.502 119.950 0.031 0.000 2.126 152 F HA -0.235 4.292 4.527 0.000 0.000 0.299 152 F C 1.579 177.394 175.800 0.025 0.000 1.096 152 F CA 1.922 59.936 58.000 0.024 0.000 1.255 152 F CB 0.099 39.107 39.000 0.014 0.000 0.997 152 F HN 0.454 nan 8.300 nan 0.000 0.479 153 D N 0.283 120.719 120.400 0.059 0.000 2.182 153 D HA -0.222 4.418 4.640 0.000 0.000 0.201 153 D C 2.154 178.398 176.300 -0.095 0.000 0.986 153 D CA 1.265 55.240 54.000 -0.042 0.000 0.847 153 D CB -0.344 40.486 40.800 0.050 0.000 0.942 153 D HN 0.398 nan 8.370 nan 0.000 0.467 154 K N 0.475 120.850 120.400 -0.041 0.000 2.044 154 K HA -0.000 4.320 4.320 0.000 0.000 0.204 154 K C 2.388 178.966 176.600 -0.037 0.000 1.049 154 K CA 0.266 56.547 56.287 -0.010 0.000 0.945 154 K CB 0.044 32.572 32.500 0.047 0.000 0.724 154 K HN 0.070 nan 8.250 nan 0.000 0.440 155 L N 0.529 121.708 121.223 -0.074 0.000 2.056 155 L HA -0.102 4.238 4.340 0.000 0.000 0.207 155 L C 2.470 179.276 176.870 -0.108 0.000 1.078 155 L CA 1.143 55.942 54.840 -0.068 0.000 0.749 155 L CB -0.554 41.468 42.059 -0.061 0.000 0.901 155 L HN 0.208 nan 8.230 nan 0.000 0.433 156 A N -0.331 122.268 122.820 -0.368 0.000 2.225 156 A HA -0.157 4.163 4.320 0.000 0.000 0.215 156 A C 2.168 179.736 177.584 -0.026 0.000 1.164 156 A CA 1.035 52.882 52.037 -0.316 0.000 0.710 156 A CB -0.409 17.948 19.000 -1.072 0.000 0.780 156 A HN 0.296 nan 8.150 nan 0.000 0.473 157 K N 0.387 120.761 120.400 -0.044 0.000 2.360 157 K HA -0.121 4.199 4.320 0.000 0.000 0.201 157 K C 0.217 176.853 176.600 0.060 0.000 1.046 157 K CA 0.423 56.712 56.287 0.003 0.000 0.945 157 K CB -0.192 32.305 32.500 -0.006 0.000 0.750 157 K HN 0.533 nan 8.250 nan 0.000 0.464 158 D N 1.929 122.396 120.400 0.113 0.000 2.772 158 D HA -0.140 4.500 4.640 0.000 0.000 0.227 158 D C 0.938 177.289 176.300 0.085 0.000 1.114 158 D CA 0.546 54.607 54.000 0.102 0.000 0.832 158 D CB 0.911 41.810 40.800 0.164 0.000 1.154 158 D HN -0.121 nan 8.370 nan 0.000 0.514 159 K N 3.733 124.111 120.400 -0.036 0.000 2.160 159 K HA -0.198 4.122 4.320 0.000 0.000 0.206 159 K C 1.122 177.683 176.600 -0.064 0.000 1.047 159 K CA 1.720 57.968 56.287 -0.064 0.000 0.930 159 K CB -0.185 32.218 32.500 -0.162 0.000 0.720 159 K HN 0.473 nan 8.250 nan 0.000 0.450 160 N N -0.702 117.902 118.700 -0.161 0.000 2.609 160 N HA -0.054 4.686 4.740 0.000 0.000 0.190 160 N C 0.428 175.823 175.510 -0.192 0.000 1.157 160 N CA 0.461 53.302 53.050 -0.348 0.000 0.918 160 N CB -0.067 37.894 38.487 -0.878 0.000 0.978 160 N HN 0.088 nan 8.380 nan 0.000 0.448 161 F N 1.105 121.082 119.950 0.045 0.000 2.789 161 F HA 0.114 4.641 4.527 0.000 0.000 0.300 161 F C 0.317 176.160 175.800 0.071 0.000 1.132 161 F CA -0.556 57.526 58.000 0.137 0.000 1.404 161 F CB -0.221 38.863 39.000 0.140 0.000 1.114 161 F HN -0.117 nan 8.300 nan 0.000 0.584 162 D N 1.249 121.766 120.400 0.195 0.000 2.533 162 D HA -0.040 4.600 4.640 0.000 0.000 0.236 162 D C 0.751 177.116 176.300 0.107 0.000 1.137 162 D CA 0.775 54.841 54.000 0.111 0.000 0.867 162 D CB 0.082 40.908 40.800 0.043 0.000 1.170 162 D HN 0.094 nan 8.370 nan 0.000 0.474 163 N N 0.539 119.296 118.700 0.095 0.000 2.901 163 N HA -0.191 4.549 4.740 0.000 0.000 0.248 163 N C -0.672 174.910 175.510 0.120 0.000 1.044 163 N CA 0.611 53.710 53.050 0.083 0.000 0.847 163 N CB -1.312 37.207 38.487 0.054 0.000 1.127 163 N HN 0.470 nan 8.380 nan 0.000 0.562 164 I N 0.947 121.627 120.570 0.184 0.000 2.608 164 I HA 0.169 4.339 4.170 0.000 0.000 0.295 164 I C 0.172 176.415 176.117 0.210 0.000 1.049 164 I CA -0.638 60.810 61.300 0.248 0.000 1.063 164 I CB 1.985 40.241 38.000 0.428 0.000 1.248 164 I HN -0.168 nan 8.210 nan 0.000 0.424 165 Q N 5.217 125.126 119.800 0.181 0.000 2.369 165 Q HA 0.129 4.469 4.340 0.000 0.000 0.247 165 Q C 0.539 176.631 176.000 0.153 0.000 1.083 165 Q CA -0.253 55.616 55.803 0.111 0.000 0.905 165 Q CB 0.642 29.419 28.738 0.064 0.000 1.305 165 Q HN 0.499 nan 8.270 nan 0.000 0.465 166 K N 0.728 121.174 120.400 0.075 0.000 2.444 166 K HA 0.120 4.440 4.320 0.000 0.000 0.193 166 K C 1.352 178.031 176.600 0.131 0.000 1.024 166 K CA 0.593 56.918 56.287 0.063 0.000 1.077 166 K CB 0.223 32.365 32.500 -0.596 0.000 0.833 166 K HN 0.428 nan 8.250 nan 0.000 0.517 167 A N 3.038 125.877 122.820 0.033 0.000 1.908 167 A HA -0.204 4.116 4.320 0.000 0.000 0.218 167 A C 2.355 179.856 177.584 -0.138 0.000 1.181 167 A CA 1.935 53.962 52.037 -0.018 0.000 0.627 167 A CB -0.704 18.278 19.000 -0.030 0.000 0.818 167 A HN 0.624 nan 8.150 nan 0.000 0.445 168 M N -2.458 117.003 119.600 -0.230 0.000 2.279 168 M HA -0.096 4.384 4.480 0.000 0.000 0.264 168 M C 1.520 177.564 176.300 -0.428 0.000 1.062 168 M CA 1.697 56.778 55.300 -0.364 0.000 1.099 168 M CB -0.759 31.552 32.600 -0.483 0.000 1.394 168 M HN 0.349 nan 8.290 nan 0.000 0.426 169 Y N 1.465 121.725 120.300 -0.067 0.000 2.529 169 Y HA 0.074 4.624 4.550 0.000 0.000 0.290 169 Y C 2.543 178.078 175.900 -0.608 0.000 1.177 169 Y CA 0.552 58.602 58.100 -0.083 0.000 1.305 169 Y CB -0.264 38.394 38.460 0.329 0.000 1.047 169 Y HN 0.521 nan 8.280 nan 0.000 0.522 170 S N -1.123 114.052 115.700 -0.876 0.000 2.558 170 S HA 0.019 4.490 4.470 0.000 0.000 0.217 170 S C 0.473 174.805 174.600 -0.447 0.000 0.975 170 S CA -0.302 57.176 58.200 -1.204 0.000 0.912 170 S CB -0.186 62.384 63.200 -1.051 0.000 0.776 170 S HN 0.361 nan 8.310 nan 0.000 0.526 171 Q N 0.455 120.093 119.800 -0.270 0.000 2.288 171 Q HA 0.316 4.656 4.340 0.000 0.000 0.254 171 Q C 0.278 176.267 176.000 -0.018 0.000 0.932 171 Q CA -0.495 55.247 55.803 -0.102 0.000 0.902 171 Q CB 0.617 29.302 28.738 -0.088 0.000 1.203 171 Q HN 0.324 nan 8.270 nan 0.000 0.415 172 F N 2.919 122.821 119.950 -0.080 0.000 2.043 172 F HA -0.294 4.233 4.527 0.000 0.000 0.297 172 F C 1.496 177.286 175.800 -0.016 0.000 1.118 172 F CA 2.205 60.178 58.000 -0.043 0.000 1.202 172 F CB 0.215 39.196 39.000 -0.032 0.000 0.965 172 F HN 0.634 nan 8.300 nan 0.000 0.482 173 E N 0.042 120.268 120.200 0.042 0.000 2.331 173 E HA -0.175 4.175 4.350 0.000 0.000 0.199 173 E C 1.282 177.838 176.600 -0.074 0.000 1.008 173 E CA 1.169 57.544 56.400 -0.042 0.000 0.843 173 E CB -0.455 29.273 29.700 0.046 0.000 0.761 173 E HN 0.431 nan 8.360 nan 0.000 0.507 174 N N -0.197 118.474 118.700 -0.049 0.000 2.230 174 N HA 0.027 4.767 4.740 0.000 0.000 0.202 174 N C -0.401 175.191 175.510 0.137 0.000 1.119 174 N CA 0.137 53.215 53.050 0.047 0.000 0.851 174 N CB 0.399 38.907 38.487 0.035 0.000 0.990 174 N HN -0.007 nan 8.380 nan 0.000 0.497 175 T N 1.986 116.518 114.554 -0.038 0.000 2.934 175 T HA 0.119 4.469 4.350 0.000 0.000 0.321 175 T C -0.023 174.726 174.700 0.082 0.000 1.080 175 T CA 0.583 62.649 62.100 -0.056 0.000 1.132 175 T CB -0.112 68.604 68.868 -0.252 0.000 1.039 175 T HN 0.292 nan 8.240 nan 0.000 0.543 176 F N 1.357 121.271 119.950 -0.060 0.000 2.665 176 F HA 0.717 5.244 4.527 0.000 0.000 0.308 176 F C -1.239 174.475 175.800 -0.144 0.000 1.112 176 F CA -1.656 56.279 58.000 -0.109 0.000 0.972 176 F CB 1.407 40.327 39.000 -0.133 0.000 1.295 176 F HN 0.666 nan 8.300 nan 0.000 0.440 177 M N 4.605 124.195 119.600 -0.016 0.000 2.534 177 M HA 0.792 5.272 4.480 0.000 0.000 0.280 177 M C -1.898 174.297 176.300 -0.175 0.000 1.217 177 M CA -0.773 54.406 55.300 -0.201 0.000 0.893 177 M CB 2.927 35.368 32.600 -0.264 0.000 1.730 177 M HN 1.061 nan 8.290 nan 0.000 0.483 178 M N 0.514 119.949 119.600 -0.277 0.000 2.683 178 M HA 0.683 5.163 4.480 0.000 0.000 0.274 178 M C -2.291 173.763 176.300 -0.410 0.000 1.272 178 M CA -0.774 54.344 55.300 -0.303 0.000 0.833 178 M CB 2.356 34.933 32.600 -0.039 0.000 1.708 178 M HN 0.770 nan 8.290 nan 0.000 0.463 179 Y N 0.720 121.076 120.300 0.093 0.000 2.409 179 Y HA 0.694 5.244 4.550 0.000 0.000 0.339 179 Y C -0.812 175.148 175.900 0.100 0.000 1.033 179 Y CA -0.970 57.184 58.100 0.090 0.000 1.094 179 Y CB 2.038 40.537 38.460 0.066 0.000 1.210 179 Y HN 0.595 nan 8.280 nan 0.000 0.456 180 L N 6.815 128.202 121.223 0.273 0.000 2.445 180 L HA 0.513 4.853 4.340 0.000 0.000 0.252 180 L C -2.749 174.256 176.870 0.226 0.000 1.105 180 L CA -2.513 52.449 54.840 0.202 0.000 0.943 180 L CB 0.588 42.756 42.059 0.181 0.000 1.277 180 L HN 0.289 nan 8.230 nan 0.000 0.465 181 P HA 0.301 nan 4.420 nan 0.000 0.276 181 P C -1.289 176.196 177.300 0.307 0.000 1.230 181 P CA -0.258 62.965 63.100 0.206 0.000 0.776 181 P CB 0.815 32.613 31.700 0.162 0.000 0.888 182 R N 3.055 123.709 120.500 0.256 0.000 2.698 182 R HA 0.785 5.125 4.340 0.000 0.000 0.275 182 R C -0.492 175.945 176.300 0.228 0.000 1.001 182 R CA -1.062 55.203 56.100 0.276 0.000 0.896 182 R CB 1.324 31.763 30.300 0.231 0.000 1.218 182 R HN 0.423 nan 8.270 nan 0.000 0.462 183 L N -1.168 120.177 121.223 0.204 0.000 2.161 183 L HA 0.749 5.090 4.340 0.000 0.000 0.248 183 L C -0.300 176.617 176.870 0.077 0.000 1.088 183 L CA -1.342 53.610 54.840 0.186 0.000 0.987 183 L CB 0.802 42.989 42.059 0.213 0.000 1.563 183 L HN 0.763 nan 8.230 nan 0.000 0.472 184 C N 0.751 120.059 119.300 0.013 0.000 2.601 184 C HA 0.256 4.716 4.460 0.000 0.000 0.409 184 C C 1.670 176.534 174.990 -0.209 0.000 1.293 184 C CA -0.115 58.780 59.018 -0.206 0.000 2.101 184 C CB 0.181 27.666 27.740 -0.425 0.000 2.639 184 C HN 0.844 nan 8.230 nan 0.000 0.592 185 E N 1.461 121.473 120.200 -0.314 0.000 2.285 185 E HA -0.036 4.314 4.350 0.000 0.000 0.194 185 E C 0.662 177.209 176.600 -0.088 0.000 0.997 185 E CA 0.671 56.948 56.400 -0.206 0.000 0.845 185 E CB -0.310 29.154 29.700 -0.393 0.000 0.782 185 E HN 0.849 nan 8.360 nan 0.000 0.491 186 H N -0.537 118.466 119.070 -0.111 0.000 2.677 186 H HA -0.154 4.402 4.556 0.000 0.000 0.321 186 H C 0.207 175.472 175.328 -0.106 0.000 1.171 186 H CA 0.588 56.548 56.048 -0.145 0.000 1.139 186 H CB -2.508 27.082 29.762 -0.287 0.000 1.515 186 H HN 0.185 nan 8.280 nan 0.000 0.423 187 C N 0.347 119.655 119.300 0.012 0.000 2.796 187 C HA -0.009 4.451 4.460 0.000 0.000 0.394 187 C C 2.694 177.690 174.990 0.009 0.000 1.276 187 C CA -0.349 58.704 59.018 0.058 0.000 2.038 187 C CB 0.085 27.908 27.740 0.139 0.000 2.709 187 C HN 0.588 nan 8.230 nan 0.000 0.709 188 L N 0.775 121.987 121.223 -0.019 0.000 2.298 188 L HA 0.069 4.409 4.340 0.000 0.000 0.209 188 L C 1.194 178.056 176.870 -0.013 0.000 1.084 188 L CA 1.088 55.858 54.840 -0.117 0.000 0.816 188 L CB -0.364 41.555 42.059 -0.233 0.000 0.967 188 L HN 0.749 nan 8.230 nan 0.000 0.460 189 N N 0.589 119.313 118.700 0.039 0.000 2.735 189 N HA 0.162 4.902 4.740 0.000 0.000 0.312 189 N C -2.538 173.145 175.510 0.289 0.000 1.843 189 N CA -2.168 50.919 53.050 0.061 0.000 0.945 189 N CB 0.538 38.945 38.487 -0.133 0.000 1.299 189 N HN -0.076 nan 8.380 nan 0.000 0.489 190 P HA 0.008 nan 4.420 nan 0.000 0.264 190 P C 0.281 177.818 177.300 0.394 0.000 1.183 190 P CA 0.123 63.399 63.100 0.292 0.000 0.763 190 P CB 1.428 33.215 31.700 0.146 0.000 0.807 191 A N 3.605 126.580 122.820 0.258 0.000 1.935 191 A HA -0.117 4.203 4.320 0.000 0.000 0.214 191 A C 2.335 179.845 177.584 -0.125 0.000 1.178 191 A CA 1.339 53.300 52.037 -0.126 0.000 0.640 191 A CB -1.576 17.202 19.000 -0.370 0.000 0.825 191 A HN 0.751 nan 8.150 nan 0.000 0.447 192 C N -1.279 118.000 119.300 -0.035 0.000 2.393 192 C HA -0.123 4.337 4.460 0.000 0.000 0.276 192 C C 2.308 177.295 174.990 -0.004 0.000 1.215 192 C CA 0.984 59.981 59.018 -0.035 0.000 1.743 192 C CB -1.761 25.961 27.740 -0.030 0.000 2.044 192 C HN 0.300 nan 8.230 nan 0.000 0.464 193 V N 2.297 122.236 119.914 0.042 0.000 2.324 193 V HA -0.193 3.927 4.120 0.000 0.000 0.250 193 V C 3.187 179.327 176.094 0.078 0.000 1.060 193 V CA 2.561 64.907 62.300 0.076 0.000 1.042 193 V CB -1.450 30.443 31.823 0.117 0.000 0.650 193 V HN 0.764 nan 8.190 nan 0.000 0.450 194 A N 0.191 123.056 122.820 0.075 0.000 2.066 194 A HA -0.118 4.202 4.320 0.000 0.000 0.218 194 A C 2.183 179.739 177.584 -0.047 0.000 1.157 194 A CA 1.800 53.867 52.037 0.050 0.000 0.670 194 A CB -0.573 18.464 19.000 0.062 0.000 0.804 194 A HN 0.642 nan 8.150 nan 0.000 0.453 195 T N -4.254 110.251 114.554 -0.081 0.000 3.105 195 T HA 0.193 4.543 4.350 0.000 0.000 0.253 195 T C 0.433 175.128 174.700 -0.009 0.000 1.047 195 T CA 0.207 62.259 62.100 -0.079 0.000 0.944 195 T CB -1.050 67.743 68.868 -0.126 0.000 1.016 195 T HN 0.353 nan 8.240 nan 0.000 0.544 196 C N 3.509 122.829 119.300 0.034 0.000 2.281 196 C HA 0.512 4.972 4.460 0.000 0.000 0.336 196 C C -1.009 174.047 174.990 0.110 0.000 1.217 196 C CA -1.942 57.133 59.018 0.095 0.000 1.730 196 C CB 0.426 28.230 27.740 0.107 0.000 2.338 196 C HN 0.267 nan 8.230 nan 0.000 0.521 197 P HA -0.141 nan 4.420 nan 0.000 0.216 197 P C 1.597 178.981 177.300 0.139 0.000 1.150 197 P CA 1.960 65.086 63.100 0.043 0.000 0.843 197 P CB 0.071 31.666 31.700 -0.174 0.000 0.787 198 S N -2.150 113.745 115.700 0.325 0.000 2.562 198 S HA 0.216 4.686 4.470 0.000 0.000 0.221 198 S C 1.607 176.312 174.600 0.176 0.000 0.975 198 S CA 0.452 58.832 58.200 0.300 0.000 0.918 198 S CB -1.181 62.246 63.200 0.378 0.000 0.772 198 S HN 0.303 nan 8.310 nan 0.000 0.531 199 G N 0.746 109.636 108.800 0.150 0.000 2.160 199 G HA2 -0.168 3.792 3.960 0.000 0.000 0.244 199 G HA3 -0.168 3.792 3.960 0.000 0.000 0.244 199 G C 0.712 175.693 174.900 0.136 0.000 1.022 199 G CA 0.099 45.273 45.100 0.123 0.000 0.741 199 G HN 1.174 nan 8.290 nan 0.000 0.508 200 A N -0.943 121.962 122.820 0.141 0.000 2.123 200 A HA 0.599 4.919 4.320 0.000 0.000 0.214 200 A C 1.154 178.844 177.584 0.178 0.000 1.152 200 A CA 0.770 52.895 52.037 0.146 0.000 0.728 200 A CB 0.113 19.173 19.000 0.099 0.000 0.814 200 A HN 0.718 nan 8.150 nan 0.000 0.464 201 I N 0.435 121.088 120.570 0.138 0.000 2.385 201 I HA 0.477 4.647 4.170 0.000 0.000 0.294 201 I C -0.415 175.798 176.117 0.159 0.000 0.988 201 I CA -0.842 60.499 61.300 0.069 0.000 1.265 201 I CB 1.118 39.127 38.000 0.016 0.000 1.388 201 I HN 0.450 nan 8.210 nan 0.000 0.480 202 Y N 3.373 123.681 120.300 0.013 0.000 2.625 202 Y HA 0.612 5.162 4.550 0.000 0.000 0.338 202 Y C -1.224 174.683 175.900 0.011 0.000 1.123 202 Y CA -1.500 56.610 58.100 0.017 0.000 1.046 202 Y CB 1.172 39.636 38.460 0.006 0.000 1.299 202 Y HN 0.361 nan 8.280 nan 0.000 0.464 203 K N 2.026 122.558 120.400 0.220 0.000 2.206 203 K HA 0.520 4.840 4.320 0.000 0.000 0.264 203 K C -0.919 175.822 176.600 0.236 0.000 0.967 203 K CA -0.809 55.553 56.287 0.125 0.000 0.844 203 K CB 1.082 33.647 32.500 0.109 0.000 1.099 203 K HN 0.865 nan 8.250 nan 0.000 0.441 204 R N 2.301 122.893 120.500 0.155 0.000 2.491 204 R HA -0.020 4.320 4.340 0.000 0.000 0.283 204 R C 1.244 177.600 176.300 0.094 0.000 1.072 204 R CA 0.062 56.252 56.100 0.150 0.000 1.048 204 R CB 0.721 31.058 30.300 0.061 0.000 0.983 204 R HN 0.789 nan 8.270 nan 0.000 0.450 205 E N 3.330 123.573 120.200 0.072 0.000 2.106 205 E HA -0.239 4.111 4.350 0.000 0.000 0.192 205 E C 1.012 177.630 176.600 0.029 0.000 0.984 205 E CA 1.220 57.649 56.400 0.049 0.000 0.806 205 E CB 0.050 29.763 29.700 0.020 0.000 0.750 205 E HN 0.690 nan 8.360 nan 0.000 0.458 206 E N 1.946 122.160 120.200 0.022 0.000 2.152 206 E HA -0.177 4.173 4.350 0.000 0.000 0.192 206 E C 0.543 177.156 176.600 0.021 0.000 0.983 206 E CA 1.662 58.071 56.400 0.016 0.000 0.818 206 E CB -0.073 29.643 29.700 0.026 0.000 0.758 206 E HN 0.636 nan 8.360 nan 0.000 0.467 207 D N -1.856 118.555 120.400 0.019 0.000 2.539 207 D HA 0.238 4.878 4.640 0.000 0.000 0.232 207 D C 1.087 177.366 176.300 -0.036 0.000 1.256 207 D CA 0.198 54.199 54.000 0.002 0.000 0.810 207 D CB 0.411 41.215 40.800 0.007 0.000 1.090 207 D HN 0.203 nan 8.370 nan 0.000 0.519 208 G N 0.839 109.644 108.800 0.008 0.000 2.187 208 G HA2 -0.327 3.633 3.960 0.000 0.000 0.261 208 G HA3 -0.327 3.633 3.960 0.000 0.000 0.261 208 G C 0.139 174.967 174.900 -0.121 0.000 1.000 208 G CA 0.331 45.431 45.100 -0.000 0.000 0.718 208 G HN 0.486 nan 8.290 nan 0.000 0.519 209 I N 0.617 121.078 120.570 -0.181 0.000 2.441 209 I HA 0.270 4.440 4.170 0.000 0.000 0.287 209 I C 0.750 176.798 176.117 -0.115 0.000 1.049 209 I CA -0.577 60.540 61.300 -0.305 0.000 1.381 209 I CB 1.394 39.221 38.000 -0.288 0.000 1.409 209 I HN -0.120 nan 8.210 nan 0.000 0.523 210 V N 8.088 128.071 119.914 0.115 0.000 2.406 210 V HA 0.378 4.498 4.120 0.000 0.000 0.272 210 V C 0.147 176.148 176.094 -0.155 0.000 1.043 210 V CA -0.337 61.948 62.300 -0.026 0.000 0.915 210 V CB 0.954 32.784 31.823 0.012 0.000 0.988 210 V HN 0.462 nan 8.190 nan 0.000 0.466 211 L N 5.490 126.437 121.223 -0.460 0.000 2.354 211 L HA 0.635 4.975 4.340 0.000 0.000 0.264 211 L C -0.621 175.973 176.870 -0.459 0.000 1.008 211 L CA -0.734 53.828 54.840 -0.463 0.000 0.819 211 L CB 2.627 44.357 42.059 -0.547 0.000 1.339 211 L HN 0.431 nan 8.230 nan 0.000 0.420 212 I N 1.641 122.072 120.570 -0.232 0.000 2.291 212 I HA 0.098 4.268 4.170 0.000 0.000 0.290 212 I C -0.044 176.045 176.117 -0.046 0.000 1.050 212 I CA -0.350 60.882 61.300 -0.115 0.000 1.245 212 I CB 0.964 38.923 38.000 -0.067 0.000 1.405 212 I HN 0.530 nan 8.210 nan 0.000 0.478 213 D N 6.839 127.267 120.400 0.046 0.000 2.389 213 D HA -0.061 4.579 4.640 0.000 0.000 0.263 213 D C 1.000 177.336 176.300 0.060 0.000 1.255 213 D CA 0.248 54.324 54.000 0.128 0.000 0.914 213 D CB 1.059 42.004 40.800 0.241 0.000 1.116 213 D HN 0.403 nan 8.370 nan 0.000 0.502 214 Q N 2.820 122.646 119.800 0.044 0.000 2.437 214 Q HA -0.097 4.243 4.340 0.000 0.000 0.210 214 Q C 0.713 176.717 176.000 0.008 0.000 0.972 214 Q CA 0.802 56.614 55.803 0.015 0.000 0.903 214 Q CB 0.218 28.966 28.738 0.016 0.000 0.967 214 Q HN 0.576 nan 8.270 nan 0.000 0.486 215 D N -0.085 120.330 120.400 0.025 0.000 2.197 215 D HA -0.039 4.601 4.640 0.000 0.000 0.212 215 D C 1.451 177.755 176.300 0.007 0.000 0.963 215 D CA 0.718 54.726 54.000 0.014 0.000 0.864 215 D CB 0.340 41.155 40.800 0.025 0.000 1.009 215 D HN -0.027 nan 8.370 nan 0.000 0.479 216 K N 0.273 120.689 120.400 0.026 0.000 2.365 216 K HA 0.043 4.363 4.320 0.000 0.000 0.197 216 K C 0.692 177.296 176.600 0.008 0.000 1.042 216 K CA -0.117 56.186 56.287 0.027 0.000 0.987 216 K CB -0.656 31.877 32.500 0.056 0.000 0.779 216 K HN 0.176 nan 8.250 nan 0.000 0.484 217 C N 2.575 121.872 119.300 -0.005 0.000 2.642 217 C HA 0.152 4.612 4.460 0.000 0.000 0.420 217 C C 1.298 176.202 174.990 -0.142 0.000 1.349 217 C CA -0.334 58.660 59.018 -0.039 0.000 1.821 217 C CB -0.102 27.623 27.740 -0.024 0.000 2.637 217 C HN 0.307 nan 8.230 nan 0.000 0.605 218 R N 3.091 123.408 120.500 -0.305 0.000 2.472 218 R HA 0.214 4.554 4.340 0.000 0.000 0.279 218 R C 1.531 177.418 176.300 -0.688 0.000 0.953 218 R CA 0.718 56.445 56.100 -0.622 0.000 1.088 218 R CB -0.190 29.438 30.300 -1.119 0.000 1.197 218 R HN 1.302 nan 8.270 nan 0.000 0.536 219 G N 0.955 109.568 108.800 -0.312 0.000 2.221 219 G HA2 -0.259 3.701 3.960 0.000 0.000 0.265 219 G HA3 -0.259 3.701 3.960 0.000 0.000 0.265 219 G C 0.482 175.403 174.900 0.034 0.000 1.041 219 G CA 0.381 45.468 45.100 -0.021 0.000 0.807 219 G HN 0.542 nan 8.290 nan 0.000 0.502 220 W N 0.034 121.405 121.300 0.119 0.000 2.825 220 W HA 0.127 4.787 4.660 0.000 0.000 0.243 220 W C 1.844 178.382 176.519 0.032 0.000 1.293 220 W CA -0.202 57.179 57.345 0.060 0.000 1.403 220 W CB 0.100 29.578 29.460 0.030 0.000 1.134 220 W HN 0.681 nan 8.180 nan 0.000 0.666 221 R N -0.804 119.850 120.500 0.257 0.000 3.358 221 R HA -0.287 4.053 4.340 0.000 0.000 0.248 221 R C 0.437 176.794 176.300 0.094 0.000 0.981 221 R CA 1.321 57.503 56.100 0.137 0.000 0.662 221 R CB -2.306 27.942 30.300 -0.087 0.000 1.037 221 R HN 0.170 nan 8.270 nan 0.000 0.460 222 M N -0.425 119.246 119.600 0.120 0.000 2.556 222 M HA 0.058 4.538 4.480 0.000 0.000 0.264 222 M C 2.628 178.949 176.300 0.034 0.000 1.163 222 M CA 1.103 56.437 55.300 0.058 0.000 1.186 222 M CB -1.239 31.384 32.600 0.037 0.000 1.321 222 M HN 0.604 nan 8.290 nan 0.000 0.485 223 C N 0.896 120.226 119.300 0.049 0.000 2.385 223 C HA -0.187 4.273 4.460 0.000 0.000 0.275 223 C C 2.571 177.556 174.990 -0.009 0.000 1.199 223 C CA 0.568 59.594 59.018 0.013 0.000 1.782 223 C CB -1.855 25.905 27.740 0.033 0.000 2.068 223 C HN 0.511 nan 8.230 nan 0.000 0.471 224 I N 1.566 122.149 120.570 0.022 0.000 2.194 224 I HA -0.224 3.946 4.170 0.000 0.000 0.246 224 I C 2.869 178.971 176.117 -0.024 0.000 1.093 224 I CA 2.308 63.612 61.300 0.007 0.000 1.355 224 I CB -0.879 37.162 38.000 0.069 0.000 1.046 224 I HN 0.431 nan 8.210 nan 0.000 0.413 225 T N 0.153 114.706 114.554 -0.002 0.000 2.896 225 T HA -0.027 4.323 4.350 0.000 0.000 0.263 225 T C 1.916 176.571 174.700 -0.074 0.000 1.050 225 T CA 1.211 63.310 62.100 -0.002 0.000 1.140 225 T CB -0.440 68.467 68.868 0.065 0.000 0.877 225 T HN 0.576 nan 8.240 nan 0.000 0.457 226 G N 0.334 109.080 108.800 -0.090 0.000 2.422 226 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 226 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 226 G C 0.944 175.746 174.900 -0.163 0.000 1.146 226 G CA 0.455 45.459 45.100 -0.160 0.000 0.769 226 G HN 0.583 nan 8.290 nan 0.000 0.547 227 C N 3.251 122.486 119.300 -0.109 0.000 2.624 227 C HA 0.391 4.851 4.460 0.000 0.000 0.397 227 C C -0.117 174.802 174.990 -0.119 0.000 1.331 227 C CA -1.592 57.386 59.018 -0.067 0.000 1.716 227 C CB 0.925 28.633 27.740 -0.053 0.000 2.452 227 C HN 0.298 nan 8.230 nan 0.000 0.586 228 P HA -0.045 nan 4.420 nan 0.000 0.233 228 P C 0.282 177.388 177.300 -0.324 0.000 1.167 228 P CA 1.306 64.118 63.100 -0.479 0.000 0.770 228 P CB -0.052 31.076 31.700 -0.954 0.000 0.837 229 Y N -0.214 120.105 120.300 0.033 0.000 2.458 229 Y HA 0.227 4.777 4.550 0.000 0.000 0.256 229 Y C 0.994 176.719 175.900 -0.290 0.000 1.159 229 Y CA -0.291 57.796 58.100 -0.022 0.000 1.261 229 Y CB -0.018 38.426 38.460 -0.026 0.000 1.119 229 Y HN -0.251 nan 8.280 nan 0.000 0.524 230 K N 0.827 121.169 120.400 -0.098 0.000 3.156 230 K HA -0.228 4.092 4.320 0.000 0.000 0.266 230 K C 0.250 176.640 176.600 -0.350 0.000 0.966 230 K CA 0.376 56.522 56.287 -0.235 0.000 0.719 230 K CB -0.971 31.360 32.500 -0.282 0.000 1.333 230 K HN 0.288 nan 8.250 nan 0.000 0.468 231 K N -0.070 120.157 120.400 -0.289 0.000 2.372 231 K HA 0.285 4.605 4.320 0.000 0.000 0.200 231 K C 0.729 177.020 176.600 -0.515 0.000 1.022 231 K CA -0.010 56.067 56.287 -0.350 0.000 1.125 231 K CB 0.454 32.867 32.500 -0.144 0.000 0.855 231 K HN 0.326 nan 8.250 nan 0.000 0.524 232 I N 1.398 121.661 120.570 -0.511 0.000 2.354 232 I HA 0.180 4.351 4.170 0.000 0.000 0.292 232 I C -0.842 175.028 176.117 -0.412 0.000 0.989 232 I CA -0.945 60.148 61.300 -0.345 0.000 1.188 232 I CB 0.890 38.797 38.000 -0.155 0.000 1.342 232 I HN -0.085 nan 8.210 nan 0.000 0.457 233 Y N 5.797 126.148 120.300 0.084 0.000 2.335 233 Y HA 0.315 4.865 4.550 0.000 0.000 0.338 233 Y C -0.096 175.905 175.900 0.168 0.000 0.977 233 Y CA -0.786 57.374 58.100 0.100 0.000 1.114 233 Y CB 1.233 39.686 38.460 -0.011 0.000 1.182 233 Y HN 0.362 nan 8.280 nan 0.000 0.463 234 F N 4.629 124.735 119.950 0.260 0.000 2.495 234 F HA 0.152 4.679 4.527 0.000 0.000 0.365 234 F C 0.433 176.398 175.800 0.275 0.000 1.090 234 F CA -0.335 57.800 58.000 0.225 0.000 1.235 234 F CB 0.500 39.635 39.000 0.225 0.000 1.119 234 F HN 0.494 nan 8.300 nan 0.000 0.562 235 N N 8.027 126.464 118.700 -0.438 0.000 2.521 235 N HA -0.025 4.715 4.740 0.000 0.000 0.236 235 N C 1.149 176.307 175.510 -0.587 0.000 1.067 235 N CA -0.464 52.358 53.050 -0.380 0.000 0.939 235 N CB 0.176 38.442 38.487 -0.369 0.000 1.201 235 N HN 0.893 nan 8.380 nan 0.000 0.511 236 W N 3.774 124.996 121.300 -0.129 0.000 2.359 236 W HA -0.138 4.522 4.660 0.000 0.000 0.275 236 W C 0.932 177.427 176.519 -0.040 0.000 1.217 236 W CA 0.218 57.574 57.345 0.018 0.000 1.196 236 W CB -0.245 29.281 29.460 0.110 0.000 1.129 236 W HN 0.455 nan 8.180 nan 0.000 0.566 237 K N 1.513 121.615 120.400 -0.497 0.000 2.141 237 K HA -0.102 4.218 4.320 0.000 0.000 0.202 237 K C 2.544 179.005 176.600 -0.232 0.000 1.045 237 K CA 1.598 57.653 56.287 -0.387 0.000 0.971 237 K CB -0.298 31.748 32.500 -0.756 0.000 0.795 237 K HN 0.050 nan 8.250 nan 0.000 0.459 238 S N -0.923 114.595 115.700 -0.302 0.000 2.436 238 S HA 0.079 4.549 4.470 0.000 0.000 0.228 238 S C 1.467 175.950 174.600 -0.195 0.000 1.014 238 S CA 0.844 58.914 58.200 -0.217 0.000 0.950 238 S CB 0.117 63.187 63.200 -0.218 0.000 0.784 238 S HN 0.562 nan 8.310 nan 0.000 0.504 239 G N 0.882 109.496 108.800 -0.310 0.000 2.175 239 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 239 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 239 G C -0.045 174.692 174.900 -0.271 0.000 0.982 239 G CA 0.322 45.294 45.100 -0.213 0.000 0.641 239 G HN 0.621 nan 8.290 nan 0.000 0.527 240 K N 0.242 120.421 120.400 -0.368 0.000 2.238 240 K HA 0.692 5.012 4.320 0.000 0.000 0.239 240 K C -0.349 176.096 176.600 -0.258 0.000 0.987 240 K CA -0.589 55.572 56.287 -0.209 0.000 0.857 240 K CB 1.746 34.167 32.500 -0.132 0.000 1.154 240 K HN 0.092 nan 8.250 nan 0.000 0.439 241 S N 1.170 116.842 115.700 -0.046 0.000 2.541 241 S HA 0.263 4.733 4.470 0.000 0.000 0.283 241 S C -0.618 173.988 174.600 0.010 0.000 1.196 241 S CA -0.795 57.422 58.200 0.029 0.000 1.062 241 S CB 1.080 64.366 63.200 0.144 0.000 1.009 241 S HN 0.403 nan 8.310 nan 0.000 0.502 242 E N 1.140 121.375 120.200 0.059 0.000 2.336 242 E HA 0.610 4.960 4.350 0.000 0.000 0.267 242 E C -0.815 175.783 176.600 -0.004 0.000 0.906 242 E CA -1.020 55.420 56.400 0.067 0.000 0.781 242 E CB 2.044 31.864 29.700 0.201 0.000 1.261 242 E HN 0.647 nan 8.360 nan 0.000 0.436 243 K N -0.990 119.189 120.400 -0.369 0.000 2.533 243 K HA 0.434 4.754 4.320 0.000 0.000 0.284 243 K C -0.681 175.008 176.600 -1.518 0.000 1.025 243 K CA -0.939 54.864 56.287 -0.807 0.000 0.900 243 K CB 1.195 33.449 32.500 -0.410 0.000 1.519 243 K HN 0.607 nan 8.250 nan 0.000 0.432 244 C N 2.344 120.849 119.300 -1.325 0.000 2.538 244 C HA 0.187 4.647 4.460 0.000 0.000 0.408 244 C C 1.448 176.255 174.990 -0.306 0.000 1.421 244 C CA -0.275 58.303 59.018 -0.733 0.000 1.642 244 C CB -1.603 26.048 27.740 -0.148 0.000 2.553 244 C HN 0.783 nan 8.230 nan 0.000 0.604 245 I N 3.180 123.605 120.570 -0.242 0.000 3.914 245 I HA 0.369 4.539 4.170 0.000 0.000 0.333 245 I C 0.752 176.930 176.117 0.101 0.000 1.449 245 I CA -0.394 60.875 61.300 -0.052 0.000 1.135 245 I CB -0.638 37.265 38.000 -0.163 0.000 1.073 245 I HN 0.707 nan 8.210 nan 0.000 0.401 246 F N 1.883 121.787 119.950 -0.076 0.000 3.105 246 F HA -0.362 4.165 4.527 0.000 0.000 0.280 246 F C 1.138 176.869 175.800 -0.114 0.000 0.894 246 F CA 0.373 58.299 58.000 -0.122 0.000 0.992 246 F CB -1.729 37.031 39.000 -0.401 0.000 1.047 246 F HN 0.549 nan 8.300 nan 0.000 0.607 247 C N -0.535 118.641 119.300 -0.207 0.000 4.165 247 C HA -0.316 4.144 4.460 0.000 0.000 0.299 247 C C 2.075 177.005 174.990 -0.101 0.000 1.445 247 C CA 0.944 59.845 59.018 -0.195 0.000 2.029 247 C CB -3.117 24.566 27.740 -0.095 0.000 1.288 247 C HN 0.849 nan 8.230 nan 0.000 0.752 248 Y N 0.043 120.305 120.300 -0.064 0.000 2.228 248 Y HA -0.118 4.432 4.550 0.000 0.000 0.285 248 Y C -0.307 175.605 175.900 0.020 0.000 1.178 248 Y CA 1.869 59.968 58.100 -0.002 0.000 1.202 248 Y CB -1.949 36.499 38.460 -0.019 0.000 0.974 248 Y HN 0.351 nan 8.280 nan 0.000 0.527 249 P HA -0.140 nan 4.420 nan 0.000 0.216 249 P C 1.099 178.401 177.300 0.002 0.000 1.150 249 P CA 2.335 65.369 63.100 -0.110 0.000 0.837 249 P CB -0.000 31.614 31.700 -0.142 0.000 0.786 250 R N -1.228 119.273 120.500 0.001 0.000 2.075 250 R HA 0.080 4.420 4.340 0.000 0.000 0.220 250 R C 2.225 178.529 176.300 0.008 0.000 1.118 250 R CA 0.766 56.865 56.100 -0.002 0.000 0.986 250 R CB -0.915 29.371 30.300 -0.022 0.000 0.884 250 R HN 0.110 nan 8.270 nan 0.000 0.439 251 I N 2.105 122.690 120.570 0.025 0.000 2.194 251 I HA -0.274 3.896 4.170 0.000 0.000 0.246 251 I C 1.933 178.093 176.117 0.071 0.000 1.093 251 I CA 1.671 63.007 61.300 0.059 0.000 1.355 251 I CB -0.903 37.182 38.000 0.142 0.000 1.046 251 I HN 0.285 nan 8.210 nan 0.000 0.413 252 E N 0.491 120.746 120.200 0.093 0.000 2.209 252 E HA -0.184 4.166 4.350 0.000 0.000 0.196 252 E C 1.932 178.550 176.600 0.030 0.000 0.993 252 E CA 1.356 57.805 56.400 0.082 0.000 0.819 252 E CB -0.078 29.693 29.700 0.120 0.000 0.745 252 E HN 0.522 nan 8.360 nan 0.000 0.477 253 A N -0.439 122.392 122.820 0.017 0.000 2.308 253 A HA 0.375 4.695 4.320 0.000 0.000 0.217 253 A C 1.446 179.022 177.584 -0.013 0.000 1.216 253 A CA 0.604 52.635 52.037 -0.010 0.000 0.864 253 A CB 0.269 19.264 19.000 -0.009 0.000 0.902 253 A HN 0.280 nan 8.150 nan 0.000 0.499 254 G N -1.204 107.597 108.800 0.002 0.000 2.131 254 G HA2 -0.166 3.794 3.960 0.000 0.000 0.201 254 G HA3 -0.166 3.794 3.960 0.000 0.000 0.201 254 G C -0.038 174.865 174.900 0.005 0.000 1.000 254 G CA 0.271 45.376 45.100 0.008 0.000 0.680 254 G HN 0.504 nan 8.290 nan 0.000 0.514 255 Q N -0.045 119.746 119.800 -0.016 0.000 2.195 255 Q HA 0.691 5.031 4.340 0.000 0.000 0.250 255 Q C -2.206 173.719 176.000 -0.125 0.000 0.988 255 Q CA -1.704 54.067 55.803 -0.054 0.000 0.911 255 Q CB 1.502 30.209 28.738 -0.052 0.000 1.258 255 Q HN 0.255 nan 8.270 nan 0.000 0.475 256 P HA 0.179 nan 4.420 nan 0.000 0.278 256 P C -0.979 176.123 177.300 -0.330 0.000 1.266 256 P CA -0.491 62.347 63.100 -0.436 0.000 0.807 256 P CB 0.554 31.650 31.700 -1.007 0.000 1.094 257 T N -2.639 111.693 114.554 -0.371 0.000 2.868 257 T HA 0.123 4.473 4.350 0.000 0.000 0.292 257 T C 1.297 175.878 174.700 -0.198 0.000 1.028 257 T CA -0.470 61.444 62.100 -0.310 0.000 1.059 257 T CB -0.048 68.533 68.868 -0.479 0.000 0.991 257 T HN 0.018 nan 8.240 nan 0.000 0.531 258 V N 1.228 121.101 119.914 -0.068 0.000 2.332 258 V HA -0.211 3.909 4.120 0.000 0.000 0.248 258 V C 3.081 179.155 176.094 -0.034 0.000 1.055 258 V CA 2.229 64.509 62.300 -0.033 0.000 1.038 258 V CB -1.335 30.513 31.823 0.041 0.000 0.651 258 V HN 1.182 nan 8.190 nan 0.000 0.450 259 C N -1.349 117.946 119.300 -0.008 0.000 2.491 259 C HA 0.057 4.517 4.460 0.000 0.000 0.277 259 C C 2.647 177.635 174.990 -0.003 0.000 1.455 259 C CA 0.377 59.406 59.018 0.017 0.000 1.758 259 C CB -1.352 26.424 27.740 0.060 0.000 1.745 259 C HN 0.463 nan 8.230 nan 0.000 0.558 260 S N 0.739 116.395 115.700 -0.073 0.000 2.412 260 S HA -0.040 4.430 4.470 0.000 0.000 0.223 260 S C 1.869 176.436 174.600 -0.056 0.000 1.048 260 S CA 0.929 59.106 58.200 -0.039 0.000 0.954 260 S CB -0.346 62.770 63.200 -0.140 0.000 0.840 260 S HN 0.792 nan 8.310 nan 0.000 0.503 261 E N 1.146 121.193 120.200 -0.255 0.000 2.150 261 E HA -0.133 4.217 4.350 0.000 0.000 0.193 261 E C 1.572 178.187 176.600 0.025 0.000 0.985 261 E CA 1.532 57.817 56.400 -0.191 0.000 0.814 261 E CB 0.007 29.584 29.700 -0.206 0.000 0.752 261 E HN 0.597 nan 8.360 nan 0.000 0.466 262 T N -1.780 112.777 114.554 0.006 0.000 3.144 262 T HA 0.065 4.415 4.350 0.000 0.000 0.249 262 T C 0.759 175.489 174.700 0.050 0.000 1.089 262 T CA -0.211 61.908 62.100 0.031 0.000 0.989 262 T CB -0.592 68.282 68.868 0.011 0.000 0.992 262 T HN 0.165 nan 8.240 nan 0.000 0.540 263 C N 2.696 122.038 119.300 0.070 0.000 2.657 263 C HA 0.338 4.798 4.460 0.000 0.000 0.404 263 C C 2.062 177.089 174.990 0.062 0.000 1.369 263 C CA -0.562 58.495 59.018 0.065 0.000 1.665 263 C CB -1.293 26.491 27.740 0.075 0.000 2.453 263 C HN 0.503 nan 8.230 nan 0.000 0.599 264 V N 6.271 126.212 119.914 0.045 0.000 2.453 264 V HA -0.003 4.117 4.120 0.000 0.000 0.247 264 V C 2.485 178.602 176.094 0.038 0.000 1.048 264 V CA 2.213 64.537 62.300 0.039 0.000 1.049 264 V CB -1.184 30.656 31.823 0.029 0.000 0.672 264 V HN 1.047 nan 8.190 nan 0.000 0.457 265 G N -0.333 108.490 108.800 0.038 0.000 2.776 265 G HA2 -0.118 3.842 3.960 0.000 0.000 0.209 265 G HA3 -0.118 3.842 3.960 0.000 0.000 0.209 265 G C 0.824 175.749 174.900 0.041 0.000 1.145 265 G CA -0.074 45.053 45.100 0.044 0.000 0.791 265 G HN 0.571 nan 8.290 nan 0.000 0.530 266 R N -0.795 119.720 120.500 0.026 0.000 3.333 266 R HA -0.217 4.123 4.340 0.000 0.000 0.256 266 R C 1.154 177.431 176.300 -0.039 0.000 1.010 266 R CA 0.887 56.971 56.100 -0.026 0.000 0.680 266 R CB -2.335 27.948 30.300 -0.028 0.000 1.102 266 R HN 0.701 nan 8.270 nan 0.000 0.440 267 I N -3.217 117.358 120.570 0.009 0.000 4.070 267 I HA 0.130 4.300 4.170 0.000 0.000 0.328 267 I C 0.372 176.555 176.117 0.109 0.000 1.298 267 I CA -0.076 61.287 61.300 0.106 0.000 1.173 267 I CB 0.339 38.425 38.000 0.143 0.000 1.051 267 I HN 0.036 nan 8.210 nan 0.000 0.409 268 R N 1.303 121.777 120.500 -0.043 0.000 2.312 268 R HA 0.481 4.821 4.340 0.000 0.000 0.311 268 R C -1.692 174.457 176.300 -0.253 0.000 1.004 268 R CA -0.503 55.602 56.100 0.007 0.000 0.902 268 R CB 1.044 31.399 30.300 0.093 0.000 1.073 268 R HN 0.148 nan 8.270 nan 0.000 0.457 269 Y N 2.634 122.966 120.300 0.054 0.000 2.341 269 Y HA 0.362 4.912 4.550 0.000 0.000 0.338 269 Y C -0.089 175.868 175.900 0.096 0.000 0.965 269 Y CA -0.773 57.341 58.100 0.024 0.000 1.108 269 Y CB 1.665 40.139 38.460 0.023 0.000 1.180 269 Y HN 0.284 nan 8.280 nan 0.000 0.458 270 L N 3.802 125.171 121.223 0.243 0.000 2.319 270 L HA 0.830 5.170 4.340 0.000 0.000 0.281 270 L C 0.193 177.162 176.870 0.166 0.000 1.005 270 L CA -0.431 54.546 54.840 0.228 0.000 0.828 270 L CB 1.455 43.667 42.059 0.256 0.000 1.227 270 L HN 0.824 nan 8.230 nan 0.000 0.415 271 G N 2.168 111.031 108.800 0.105 0.000 2.696 271 G HA2 0.579 4.539 3.960 0.000 0.000 0.295 271 G HA3 0.579 4.539 3.960 0.000 0.000 0.295 271 G C -1.223 173.669 174.900 -0.013 0.000 1.398 271 G CA -0.556 44.572 45.100 0.046 0.000 0.920 271 G HN 0.169 nan 8.290 nan 0.000 0.492 272 V N 1.099 120.996 119.914 -0.029 0.000 2.686 272 V HA 0.423 4.543 4.120 0.000 0.000 0.295 272 V C 0.215 176.233 176.094 -0.126 0.000 1.055 272 V CA -0.088 62.175 62.300 -0.062 0.000 1.050 272 V CB 1.149 32.945 31.823 -0.046 0.000 0.984 272 V HN 0.512 nan 8.190 nan 0.000 0.482 273 L N 5.194 126.324 121.223 -0.155 0.000 2.408 273 L HA 0.571 4.911 4.340 0.000 0.000 0.268 273 L C -0.947 175.870 176.870 -0.089 0.000 0.986 273 L CA -0.569 54.124 54.840 -0.244 0.000 0.820 273 L CB 2.131 43.849 42.059 -0.568 0.000 1.303 273 L HN 0.434 nan 8.230 nan 0.000 0.411 274 L N 3.967 125.155 121.223 -0.058 0.000 2.287 274 L HA 0.479 4.819 4.340 0.000 0.000 0.287 274 L C -0.926 176.028 176.870 0.141 0.000 1.022 274 L CA -0.718 54.118 54.840 -0.007 0.000 0.814 274 L CB 1.102 43.120 42.059 -0.068 0.000 1.217 274 L HN 0.468 nan 8.230 nan 0.000 0.420 275 Y N -0.260 120.078 120.300 0.063 0.000 2.562 275 Y HA 0.584 5.134 4.550 0.000 0.000 0.343 275 Y C -0.593 175.348 175.900 0.068 0.000 1.025 275 Y CA -1.546 56.639 58.100 0.142 0.000 1.082 275 Y CB 1.182 39.770 38.460 0.214 0.000 1.264 275 Y HN 0.415 nan 8.280 nan 0.000 0.478 276 D N 1.767 122.269 120.400 0.170 0.000 2.339 276 D HA 0.305 4.945 4.640 0.000 0.000 0.241 276 D C 0.699 177.092 176.300 0.155 0.000 1.183 276 D CA 0.066 54.099 54.000 0.055 0.000 0.859 276 D CB 1.587 42.417 40.800 0.051 0.000 1.067 276 D HN 0.837 nan 8.370 nan 0.000 0.484 277 A N 3.939 126.797 122.820 0.064 0.000 2.067 277 A HA -0.133 4.187 4.320 0.000 0.000 0.219 277 A C 1.654 179.304 177.584 0.110 0.000 1.158 277 A CA 0.819 52.974 52.037 0.196 0.000 0.661 277 A CB -0.033 19.031 19.000 0.107 0.000 0.801 277 A HN 0.530 nan 8.150 nan 0.000 0.452 278 D N -0.436 119.995 120.400 0.052 0.000 2.347 278 D HA 0.130 4.770 4.640 0.000 0.000 0.215 278 D C 1.607 177.920 176.300 0.021 0.000 0.976 278 D CA 1.033 55.049 54.000 0.027 0.000 0.884 278 D CB 0.104 40.908 40.800 0.007 0.000 0.915 278 D HN 0.435 nan 8.370 nan 0.000 0.526 279 A N 0.064 122.904 122.820 0.034 0.000 2.348 279 A HA 0.095 4.415 4.320 0.000 0.000 0.224 279 A C 1.873 179.452 177.584 -0.008 0.000 1.227 279 A CA -0.229 51.813 52.037 0.008 0.000 0.885 279 A CB 0.020 19.024 19.000 0.006 0.000 0.933 279 A HN 0.021 nan 8.150 nan 0.000 0.506 280 I N 0.548 121.123 120.570 0.009 0.000 2.087 280 I HA -0.260 3.910 4.170 0.000 0.000 0.240 280 I C 2.531 178.595 176.117 -0.088 0.000 1.054 280 I CA 1.847 63.129 61.300 -0.030 0.000 1.311 280 I CB -1.090 36.904 38.000 -0.010 0.000 1.024 280 I HN 0.438 nan 8.210 nan 0.000 0.402 281 E N 1.058 121.203 120.200 -0.091 0.000 2.051 281 E HA -0.240 4.110 4.350 0.000 0.000 0.192 281 E C 2.375 178.911 176.600 -0.108 0.000 0.991 281 E CA 1.243 57.564 56.400 -0.131 0.000 0.799 281 E CB -0.166 29.475 29.700 -0.099 0.000 0.748 281 E HN 0.364 nan 8.360 nan 0.000 0.449 282 R N -0.138 120.319 120.500 -0.071 0.000 2.081 282 R HA -0.122 4.218 4.340 0.000 0.000 0.235 282 R C 2.263 178.524 176.300 -0.065 0.000 1.131 282 R CA 1.471 57.536 56.100 -0.058 0.000 0.960 282 R CB -0.197 30.078 30.300 -0.041 0.000 0.856 282 R HN 0.154 nan 8.270 nan 0.000 0.436 283 A N 0.357 123.134 122.820 -0.071 0.000 1.872 283 A HA 0.016 4.336 4.320 0.000 0.000 0.214 283 A C 2.240 179.776 177.584 -0.080 0.000 1.187 283 A CA 1.324 53.316 52.037 -0.075 0.000 0.614 283 A CB -0.588 18.361 19.000 -0.086 0.000 0.826 283 A HN 0.481 nan 8.150 nan 0.000 0.442 284 A N 0.171 122.926 122.820 -0.108 0.000 2.121 284 A HA 0.031 4.351 4.320 0.000 0.000 0.218 284 A C 2.141 179.647 177.584 -0.131 0.000 1.154 284 A CA 1.816 53.771 52.037 -0.136 0.000 0.679 284 A CB -0.614 18.243 19.000 -0.239 0.000 0.795 284 A HN 0.966 nan 8.150 nan 0.000 0.458 285 S N -1.616 114.016 115.700 -0.113 0.000 2.577 285 S HA 0.125 4.595 4.470 0.000 0.000 0.219 285 S C 0.715 175.288 174.600 -0.045 0.000 0.962 285 S CA 0.433 58.584 58.200 -0.082 0.000 0.921 285 S CB -0.839 62.310 63.200 -0.084 0.000 0.789 285 S HN 0.330 nan 8.310 nan 0.000 0.497 286 T N 2.100 116.629 114.554 -0.042 0.000 2.933 286 T HA 0.008 4.358 4.350 0.000 0.000 0.306 286 T C 1.077 175.769 174.700 -0.014 0.000 1.045 286 T CA 0.296 62.380 62.100 -0.028 0.000 1.143 286 T CB 0.513 69.364 68.868 -0.028 0.000 1.003 286 T HN 0.589 nan 8.240 nan 0.000 0.540 287 E N 3.358 123.552 120.200 -0.010 0.000 2.118 287 E HA -0.185 4.165 4.350 0.000 0.000 0.195 287 E C 0.636 177.238 176.600 0.002 0.000 0.992 287 E CA 0.691 57.089 56.400 -0.002 0.000 0.804 287 E CB 0.098 29.797 29.700 -0.003 0.000 0.741 287 E HN 0.552 nan 8.360 nan 0.000 0.458 288 N N 0.629 119.330 118.700 0.001 0.000 2.437 288 N HA -0.026 4.714 4.740 0.000 0.000 0.259 288 N C 0.330 175.844 175.510 0.007 0.000 0.983 288 N CA 0.001 53.054 53.050 0.004 0.000 0.937 288 N CB 1.271 39.760 38.487 0.002 0.000 1.122 288 N HN 0.203 nan 8.380 nan 0.000 0.499 289 E N 2.721 122.927 120.200 0.011 0.000 2.209 289 E HA -0.189 4.161 4.350 0.000 0.000 0.196 289 E C 0.401 177.007 176.600 0.009 0.000 0.993 289 E CA 1.111 57.519 56.400 0.013 0.000 0.819 289 E CB -0.032 29.678 29.700 0.017 0.000 0.745 289 E HN 0.498 nan 8.360 nan 0.000 0.477 290 K N 0.350 120.754 120.400 0.007 0.000 2.589 290 K HA -0.044 4.276 4.320 0.000 0.000 0.192 290 K C 0.321 176.942 176.600 0.035 0.000 1.029 290 K CA 0.645 56.939 56.287 0.012 0.000 1.031 290 K CB 0.234 32.737 32.500 0.005 0.000 0.821 290 K HN 0.143 nan 8.250 nan 0.000 0.502 291 D N -0.038 120.376 120.400 0.024 0.000 2.449 291 D HA 0.072 4.712 4.640 0.000 0.000 0.210 291 D C 1.535 177.839 176.300 0.007 0.000 1.094 291 D CA 0.103 54.112 54.000 0.015 0.000 0.846 291 D CB 0.286 41.083 40.800 -0.004 0.000 1.003 291 D HN 0.031 nan 8.370 nan 0.000 0.504 292 L N 0.391 121.627 121.223 0.021 0.000 2.042 292 L HA -0.209 4.131 4.340 0.000 0.000 0.210 292 L C 2.394 179.288 176.870 0.040 0.000 1.076 292 L CA 1.190 56.041 54.840 0.017 0.000 0.749 292 L CB -0.497 41.578 42.059 0.027 0.000 0.893 292 L HN 0.108 nan 8.230 nan 0.000 0.432 293 Y N 0.844 121.105 120.300 -0.066 0.000 2.097 293 Y HA -0.342 4.208 4.550 0.000 0.000 0.282 293 Y C 2.699 178.587 175.900 -0.020 0.000 1.152 293 Y CA 2.073 60.127 58.100 -0.077 0.000 1.136 293 Y CB -0.497 37.885 38.460 -0.130 0.000 0.975 293 Y HN 0.118 nan 8.280 nan 0.000 0.498 294 Q N 0.594 120.181 119.800 -0.354 0.000 2.046 294 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 294 Q C 2.377 178.210 176.000 -0.278 0.000 0.975 294 Q CA 1.871 57.395 55.803 -0.465 0.000 0.836 294 Q CB -0.416 28.184 28.738 -0.229 0.000 0.896 294 Q HN 0.334 nan 8.270 nan 0.000 0.428 295 R N 0.077 120.478 120.500 -0.164 0.000 2.127 295 R HA -0.135 4.205 4.340 0.000 0.000 0.238 295 R C 2.083 178.275 176.300 -0.180 0.000 1.134 295 R CA 1.875 57.894 56.100 -0.135 0.000 0.975 295 R CB -0.332 29.917 30.300 -0.086 0.000 0.865 295 R HN 0.549 nan 8.270 nan 0.000 0.447 296 Q N -0.339 119.342 119.800 -0.198 0.000 2.083 296 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 296 Q C 1.908 177.547 176.000 -0.603 0.000 0.969 296 Q CA 1.260 56.880 55.803 -0.305 0.000 0.838 296 Q CB -0.094 28.576 28.738 -0.112 0.000 0.900 296 Q HN 0.370 nan 8.270 nan 0.000 0.436 297 L N 1.018 121.973 121.223 -0.446 0.000 2.081 297 L HA -0.244 4.096 4.340 0.000 0.000 0.212 297 L C 1.692 178.386 176.870 -0.293 0.000 1.080 297 L CA 1.336 55.934 54.840 -0.404 0.000 0.754 297 L CB -0.381 41.509 42.059 -0.282 0.000 0.893 297 L HN 0.300 nan 8.230 nan 0.000 0.433 298 D N -0.952 119.307 120.400 -0.235 0.000 2.310 298 D HA -0.117 4.523 4.640 0.000 0.000 0.212 298 D C 2.116 178.359 176.300 -0.096 0.000 0.965 298 D CA 0.706 54.630 54.000 -0.127 0.000 0.879 298 D CB 0.075 40.810 40.800 -0.108 0.000 0.921 298 D HN 0.113 nan 8.370 nan 0.000 0.510 299 V N 0.197 120.000 119.914 -0.187 0.000 3.129 299 V HA 0.002 4.122 4.120 0.000 0.000 0.259 299 V C 0.800 176.955 176.094 0.102 0.000 1.116 299 V CA 0.324 62.575 62.300 -0.082 0.000 1.127 299 V CB -0.294 31.444 31.823 -0.142 0.000 0.742 299 V HN 0.077 nan 8.190 nan 0.000 0.474 300 F N -0.020 119.950 119.950 0.033 0.000 2.410 300 F HA 0.417 4.944 4.527 0.000 0.000 0.334 300 F C 0.094 175.937 175.800 0.071 0.000 1.134 300 F CA -0.611 57.422 58.000 0.055 0.000 1.227 300 F CB 0.718 39.717 39.000 -0.001 0.000 1.194 300 F HN -0.078 nan 8.300 nan 0.000 0.571 301 L N 1.657 123.048 121.223 0.280 0.000 2.346 301 L HA 0.265 4.605 4.340 0.000 0.000 0.276 301 L C -0.515 176.407 176.870 0.086 0.000 1.006 301 L CA -1.062 53.863 54.840 0.143 0.000 0.817 301 L CB 1.517 43.611 42.059 0.058 0.000 1.272 301 L HN 0.463 nan 8.230 nan 0.000 0.421 302 D N 5.298 125.736 120.400 0.063 0.000 2.356 302 D HA 0.023 4.663 4.640 0.000 0.000 0.272 302 D C -1.324 174.866 176.300 -0.183 0.000 1.337 302 D CA -1.537 52.433 54.000 -0.050 0.000 0.970 302 D CB 1.020 41.831 40.800 0.019 0.000 1.092 302 D HN 0.263 nan 8.370 nan 0.000 0.516 303 P HA -0.104 nan 4.420 nan 0.000 0.231 303 P C 0.390 177.570 177.300 -0.200 0.000 1.158 303 P CA 0.592 63.523 63.100 -0.282 0.000 0.763 303 P CB 0.481 31.951 31.700 -0.383 0.000 0.805 304 N N -0.475 118.115 118.700 -0.183 0.000 2.254 304 N HA -0.005 4.735 4.740 0.000 0.000 0.190 304 N C 0.272 175.738 175.510 -0.073 0.000 1.107 304 N CA 0.144 53.126 53.050 -0.114 0.000 0.869 304 N CB 0.041 38.466 38.487 -0.103 0.000 0.983 304 N HN 0.142 nan 8.380 nan 0.000 0.487 305 D N 2.525 122.884 120.400 -0.068 0.000 2.339 305 D HA 0.071 4.711 4.640 0.000 0.000 0.256 305 D C -1.351 174.923 176.300 -0.043 0.000 1.214 305 D CA -1.899 52.075 54.000 -0.042 0.000 0.877 305 D CB 1.624 42.406 40.800 -0.030 0.000 1.111 305 D HN 0.063 nan 8.370 nan 0.000 0.478 306 P HA -0.185 nan 4.420 nan 0.000 0.219 306 P C 1.194 178.476 177.300 -0.031 0.000 1.146 306 P CA 0.925 64.005 63.100 -0.033 0.000 0.808 306 P CB 0.382 32.067 31.700 -0.025 0.000 0.779 307 K N 0.346 120.730 120.400 -0.027 0.000 2.097 307 K HA -0.066 4.254 4.320 0.000 0.000 0.205 307 K C 1.834 178.415 176.600 -0.031 0.000 1.050 307 K CA 1.085 57.357 56.287 -0.025 0.000 0.938 307 K CB -0.204 32.285 32.500 -0.019 0.000 0.718 307 K HN -0.050 nan 8.250 nan 0.000 0.442 308 V N 1.774 121.667 119.914 -0.036 0.000 2.488 308 V HA -0.189 3.931 4.120 0.000 0.000 0.246 308 V C 2.300 178.361 176.094 -0.054 0.000 1.046 308 V CA 0.952 63.225 62.300 -0.044 0.000 1.053 308 V CB -0.258 31.536 31.823 -0.047 0.000 0.679 308 V HN 0.287 nan 8.190 nan 0.000 0.458 309 I N 0.534 121.071 120.570 -0.054 0.000 2.127 309 I HA -0.254 3.916 4.170 0.000 0.000 0.241 309 I C 2.506 178.593 176.117 -0.050 0.000 1.075 309 I CA 1.901 63.167 61.300 -0.056 0.000 1.334 309 I CB -1.241 36.728 38.000 -0.051 0.000 1.040 309 I HN 0.444 nan 8.210 nan 0.000 0.405 310 E N 0.387 120.561 120.200 -0.042 0.000 2.110 310 E HA -0.282 4.068 4.350 0.000 0.000 0.193 310 E C 2.159 178.735 176.600 -0.041 0.000 0.988 310 E CA 1.190 57.567 56.400 -0.038 0.000 0.804 310 E CB -0.129 29.552 29.700 -0.032 0.000 0.745 310 E HN 0.420 nan 8.360 nan 0.000 0.458 311 Q N 0.865 120.639 119.800 -0.043 0.000 2.137 311 Q HA -0.047 4.293 4.340 0.000 0.000 0.198 311 Q C 1.933 177.899 176.000 -0.057 0.000 0.960 311 Q CA 1.499 57.274 55.803 -0.046 0.000 0.847 311 Q CB -0.208 28.504 28.738 -0.043 0.000 0.915 311 Q HN 0.216 nan 8.270 nan 0.000 0.448 312 A N 1.018 123.800 122.820 -0.064 0.000 1.851 312 A HA -0.183 4.137 4.320 0.000 0.000 0.216 312 A C 1.986 179.528 177.584 -0.071 0.000 1.195 312 A CA 1.688 53.679 52.037 -0.076 0.000 0.622 312 A CB -0.934 18.019 19.000 -0.079 0.000 0.831 312 A HN 0.469 nan 8.150 nan 0.000 0.444 313 I N 0.047 120.580 120.570 -0.063 0.000 2.087 313 I HA -0.303 3.867 4.170 0.000 0.000 0.240 313 I C 2.451 178.535 176.117 -0.055 0.000 1.054 313 I CA 2.247 63.512 61.300 -0.059 0.000 1.311 313 I CB -1.316 36.654 38.000 -0.050 0.000 1.024 313 I HN 0.452 nan 8.210 nan 0.000 0.402 314 K N 0.459 120.829 120.400 -0.049 0.000 2.127 314 K HA -0.232 4.088 4.320 0.000 0.000 0.208 314 K C 1.039 177.611 176.600 -0.047 0.000 1.047 314 K CA 1.818 58.079 56.287 -0.043 0.000 0.927 314 K CB -0.051 32.426 32.500 -0.039 0.000 0.716 314 K HN 0.313 nan 8.250 nan 0.000 0.450 315 D N -1.105 119.261 120.400 -0.056 0.000 2.325 315 D HA 0.084 4.724 4.640 0.000 0.000 0.225 315 D C 0.652 176.913 176.300 -0.065 0.000 1.096 315 D CA 0.797 54.761 54.000 -0.061 0.000 0.844 315 D CB 0.680 41.436 40.800 -0.074 0.000 0.925 315 D HN 0.495 nan 8.370 nan 0.000 0.513 316 G N 0.852 109.613 108.800 -0.065 0.000 2.132 316 G HA2 -0.231 3.729 3.960 0.000 0.000 0.234 316 G HA3 -0.231 3.729 3.960 0.000 0.000 0.234 316 G C 0.209 175.059 174.900 -0.082 0.000 0.989 316 G CA -0.462 44.596 45.100 -0.069 0.000 0.676 316 G HN 0.238 nan 8.290 nan 0.000 0.522 317 I N 1.313 121.831 120.570 -0.087 0.000 2.416 317 I HA 0.275 4.445 4.170 0.000 0.000 0.288 317 I C -1.663 174.387 176.117 -0.111 0.000 1.051 317 I CA -2.711 58.533 61.300 -0.093 0.000 1.375 317 I CB 0.428 38.374 38.000 -0.089 0.000 1.407 317 I HN -0.131 nan 8.210 nan 0.000 0.516 318 P HA 0.131 nan 4.420 nan 0.000 0.267 318 P C 1.128 178.348 177.300 -0.133 0.000 1.200 318 P CA -0.195 62.762 63.100 -0.239 0.000 0.772 318 P CB 0.798 32.222 31.700 -0.461 0.000 0.855 319 L N 1.634 122.788 121.223 -0.116 0.000 1.971 319 L HA -0.279 4.061 4.340 0.000 0.000 0.215 319 L C 2.465 179.324 176.870 -0.018 0.000 1.072 319 L CA 2.562 57.368 54.840 -0.055 0.000 0.758 319 L CB -1.385 40.652 42.059 -0.037 0.000 0.889 319 L HN 0.482 nan 8.230 nan 0.000 0.433 320 S N -0.553 115.165 115.700 0.030 0.000 2.402 320 S HA -0.157 4.313 4.470 0.000 0.000 0.233 320 S C 1.897 176.531 174.600 0.058 0.000 1.030 320 S CA 1.449 59.695 58.200 0.076 0.000 1.003 320 S CB -0.921 62.382 63.200 0.172 0.000 0.813 320 S HN 0.199 nan 8.310 nan 0.000 0.477 321 V N 1.875 121.818 119.914 0.049 0.000 2.427 321 V HA -0.075 4.045 4.120 0.000 0.000 0.248 321 V C 2.443 178.526 176.094 -0.019 0.000 1.051 321 V CA 1.724 64.039 62.300 0.025 0.000 1.048 321 V CB -0.702 31.129 31.823 0.013 0.000 0.666 321 V HN 0.510 nan 8.190 nan 0.000 0.456 322 I N 0.142 120.690 120.570 -0.036 0.000 2.252 322 I HA -0.240 3.930 4.170 0.000 0.000 0.245 322 I C 2.577 178.660 176.117 -0.056 0.000 1.102 322 I CA 1.840 63.105 61.300 -0.059 0.000 1.385 322 I CB -0.288 37.675 38.000 -0.062 0.000 1.064 322 I HN 0.403 nan 8.210 nan 0.000 0.414 323 E N 1.679 121.861 120.200 -0.031 0.000 2.023 323 E HA -0.269 4.081 4.350 0.000 0.000 0.196 323 E C 2.189 178.773 176.600 -0.026 0.000 1.003 323 E CA 1.952 58.338 56.400 -0.024 0.000 0.809 323 E CB -0.200 29.500 29.700 0.000 0.000 0.755 323 E HN 0.405 nan 8.360 nan 0.000 0.449 324 A N 0.750 123.565 122.820 -0.008 0.000 2.024 324 A HA -0.074 4.246 4.320 0.000 0.000 0.220 324 A C 2.403 179.965 177.584 -0.037 0.000 1.164 324 A CA 1.847 53.882 52.037 -0.002 0.000 0.643 324 A CB -0.945 18.067 19.000 0.020 0.000 0.806 324 A HN 0.463 nan 8.150 nan 0.000 0.451 325 A N -0.422 122.357 122.820 -0.067 0.000 2.019 325 A HA -0.186 4.134 4.320 0.000 0.000 0.219 325 A C 1.971 179.440 177.584 -0.192 0.000 1.164 325 A CA 1.502 53.465 52.037 -0.123 0.000 0.644 325 A CB -0.450 18.469 19.000 -0.135 0.000 0.805 325 A HN 0.708 nan 8.150 nan 0.000 0.449 326 Q N -1.061 118.646 119.800 -0.155 0.000 2.425 326 Q HA 0.015 4.355 4.340 0.000 0.000 0.204 326 Q C 0.773 176.702 176.000 -0.119 0.000 0.933 326 Q CA 0.704 56.400 55.803 -0.179 0.000 0.939 326 Q CB 0.128 28.791 28.738 -0.126 0.000 1.044 326 Q HN 0.780 nan 8.270 nan 0.000 0.513 327 Q N -0.113 119.648 119.800 -0.065 0.000 2.139 327 Q HA 0.171 4.511 4.340 0.000 0.000 0.219 327 Q C -0.315 175.697 176.000 0.020 0.000 0.805 327 Q CA -0.220 55.586 55.803 0.004 0.000 1.024 327 Q CB 1.398 30.164 28.738 0.046 0.000 1.163 327 Q HN -0.017 nan 8.270 nan 0.000 0.485 328 S N 2.653 118.327 115.700 -0.043 0.000 2.481 328 S HA 0.077 4.547 4.470 0.000 0.000 0.282 328 S C -1.375 173.180 174.600 -0.075 0.000 1.243 328 S CA -1.266 56.915 58.200 -0.030 0.000 1.078 328 S CB 0.636 63.801 63.200 -0.059 0.000 0.916 328 S HN 0.157 nan 8.310 nan 0.000 0.495 329 P HA -0.061 nan 4.420 nan 0.000 0.219 329 P C 1.495 178.675 177.300 -0.200 0.000 1.150 329 P CA 0.698 63.706 63.100 -0.152 0.000 0.814 329 P CB -0.014 31.814 31.700 0.212 0.000 0.787 330 V N -0.709 119.153 119.914 -0.087 0.000 2.407 330 V HA -0.242 3.878 4.120 0.000 0.000 0.248 330 V C 2.612 178.571 176.094 -0.224 0.000 1.055 330 V CA 1.710 63.932 62.300 -0.131 0.000 1.049 330 V CB -1.505 30.250 31.823 -0.114 0.000 0.662 330 V HN 0.007 nan 8.190 nan 0.000 0.455 331 Y N 1.180 121.283 120.300 -0.329 0.000 2.200 331 Y HA -0.182 4.368 4.550 0.000 0.000 0.290 331 Y C 2.493 178.137 175.900 -0.427 0.000 1.137 331 Y CA 1.721 59.608 58.100 -0.355 0.000 1.163 331 Y CB -0.097 38.180 38.460 -0.306 0.000 0.988 331 Y HN 0.154 nan 8.280 nan 0.000 0.518 332 K N -0.412 119.700 120.400 -0.480 0.000 2.103 332 K HA -0.200 4.120 4.320 0.000 0.000 0.207 332 K C 1.997 177.942 176.600 -1.091 0.000 1.048 332 K CA 2.011 57.671 56.287 -1.045 0.000 0.930 332 K CB -0.221 31.356 32.500 -1.538 0.000 0.716 332 K HN 0.418 nan 8.250 nan 0.000 0.444 333 M N -0.265 118.997 119.600 -0.562 0.000 2.287 333 M HA -0.006 4.474 4.480 0.000 0.000 0.266 333 M C 2.292 178.572 176.300 -0.034 0.000 1.079 333 M CA 1.072 56.301 55.300 -0.119 0.000 1.146 333 M CB 0.078 32.666 32.600 -0.020 0.000 1.374 333 M HN 0.183 nan 8.290 nan 0.000 0.435 334 A N -0.312 122.430 122.820 -0.129 0.000 1.935 334 A HA 0.024 4.344 4.320 0.000 0.000 0.214 334 A C 2.080 179.628 177.584 -0.060 0.000 1.178 334 A CA 0.922 52.975 52.037 0.028 0.000 0.640 334 A CB -0.094 18.811 19.000 -0.159 0.000 0.825 334 A HN 0.286 nan 8.150 nan 0.000 0.447 335 M N -0.584 118.776 119.600 -0.399 0.000 2.398 335 M HA 0.070 4.550 4.480 0.000 0.000 0.261 335 M C 1.912 178.001 176.300 -0.353 0.000 1.125 335 M CA 1.205 56.209 55.300 -0.494 0.000 1.183 335 M CB -1.231 30.647 32.600 -1.203 0.000 1.322 335 M HN 0.497 nan 8.290 nan 0.000 0.467 336 E N -0.734 119.193 120.200 -0.454 0.000 2.033 336 E HA -0.144 4.206 4.350 0.000 0.000 0.189 336 E C 1.870 178.442 176.600 -0.045 0.000 0.979 336 E CA 0.937 57.165 56.400 -0.287 0.000 0.802 336 E CB -0.019 29.398 29.700 -0.472 0.000 0.763 336 E HN 0.474 nan 8.360 nan 0.000 0.449 337 W N 0.567 121.828 121.300 -0.064 0.000 2.770 337 W HA 0.134 4.794 4.660 0.000 0.000 0.256 337 W C 0.231 176.751 176.519 0.002 0.000 1.291 337 W CA 0.016 57.342 57.345 -0.032 0.000 1.396 337 W CB 0.061 29.493 29.460 -0.047 0.000 1.114 337 W HN -0.043 nan 8.180 nan 0.000 0.637 338 K N 0.063 120.586 120.400 0.205 0.000 3.096 338 K HA -0.209 4.111 4.320 0.000 0.000 0.266 338 K C 0.604 177.323 176.600 0.199 0.000 1.043 338 K CA 0.722 57.133 56.287 0.206 0.000 0.758 338 K CB -2.193 30.415 32.500 0.180 0.000 1.260 338 K HN 0.336 nan 8.250 nan 0.000 0.481 339 L N -1.315 120.038 121.223 0.217 0.000 2.408 339 L HA 0.177 4.517 4.340 0.000 0.000 0.215 339 L C 1.123 178.094 176.870 0.169 0.000 1.081 339 L CA 0.567 55.509 54.840 0.171 0.000 0.840 339 L CB 0.160 42.328 42.059 0.182 0.000 1.002 339 L HN 0.267 nan 8.230 nan 0.000 0.468 340 A N 1.131 124.092 122.820 0.235 0.000 2.309 340 A HA 0.715 5.035 4.320 0.000 0.000 0.298 340 A C -0.552 177.267 177.584 0.392 0.000 1.165 340 A CA -0.244 51.983 52.037 0.317 0.000 0.821 340 A CB 0.594 19.813 19.000 0.366 0.000 1.102 340 A HN 0.145 nan 8.150 nan 0.000 0.500 341 L N 3.043 124.357 121.223 0.152 0.000 2.333 341 L HA 0.582 4.923 4.340 0.000 0.000 0.263 341 L C -2.319 174.107 176.870 -0.740 0.000 1.014 341 L CA -2.344 52.291 54.840 -0.342 0.000 0.820 341 L CB 2.784 44.612 42.059 -0.384 0.000 1.352 341 L HN 0.504 nan 8.230 nan 0.000 0.421 342 P HA 0.153 nan 4.420 nan 0.000 0.276 342 P C -1.158 175.883 177.300 -0.433 0.000 1.252 342 P CA -0.525 61.794 63.100 -1.300 0.000 0.802 342 P CB 1.599 32.595 31.700 -1.172 0.000 1.035 343 L N 3.435 124.599 121.223 -0.098 0.000 2.257 343 L HA 0.311 4.651 4.340 0.000 0.000 0.290 343 L C 0.235 177.135 176.870 0.051 0.000 1.044 343 L CA -0.081 54.751 54.840 -0.014 0.000 0.810 343 L CB -1.048 41.172 42.059 0.269 0.000 1.193 343 L HN 0.418 nan 8.230 nan 0.000 0.425 344 H N 4.802 123.768 119.070 -0.175 0.000 2.672 344 H HA -0.112 4.444 4.556 0.000 0.000 0.325 344 H C -1.742 173.339 175.328 -0.411 0.000 1.158 344 H CA 0.771 56.528 56.048 -0.485 0.000 1.134 344 H CB -0.862 28.284 29.762 -1.027 0.000 1.553 344 H HN 0.630 nan 8.280 nan 0.000 0.419 345 P HA -0.165 nan 4.420 nan 0.000 0.223 345 P C 1.383 178.672 177.300 -0.019 0.000 1.144 345 P CA 1.383 64.454 63.100 -0.048 0.000 0.783 345 P CB 0.240 31.896 31.700 -0.073 0.000 0.771 346 E N -0.725 119.418 120.200 -0.095 0.000 2.478 346 E HA -0.161 4.189 4.350 0.000 0.000 0.198 346 E C 0.718 177.413 176.600 0.159 0.000 1.046 346 E CA 0.664 57.065 56.400 0.001 0.000 0.870 346 E CB -0.741 28.950 29.700 -0.015 0.000 0.818 346 E HN 0.271 nan 8.360 nan 0.000 0.527 347 Y N 1.322 121.678 120.300 0.095 0.000 2.529 347 Y HA 0.257 4.807 4.550 0.000 0.000 0.290 347 Y C 0.764 176.804 175.900 0.234 0.000 1.177 347 Y CA -0.234 57.927 58.100 0.102 0.000 1.305 347 Y CB -0.232 38.237 38.460 0.016 0.000 1.047 347 Y HN 0.012 nan 8.280 nan 0.000 0.522 348 R N -0.664 120.021 120.500 0.309 0.000 3.758 348 R HA -0.202 4.138 4.340 0.000 0.000 0.299 348 R C 0.935 177.350 176.300 0.191 0.000 1.182 348 R CA 1.024 57.239 56.100 0.192 0.000 0.809 348 R CB -2.538 27.847 30.300 0.142 0.000 1.249 348 R HN 0.488 nan 8.270 nan 0.000 0.497 349 T N -2.413 112.346 114.554 0.341 0.000 3.044 349 T HA 0.283 4.633 4.350 0.000 0.000 0.250 349 T C 0.790 175.616 174.700 0.211 0.000 1.081 349 T CA 0.248 62.560 62.100 0.354 0.000 1.040 349 T CB 0.215 69.384 68.868 0.503 0.000 0.962 349 T HN 0.342 nan 8.240 nan 0.000 0.506 350 L N 0.894 122.227 121.223 0.184 0.000 3.573 350 L HA -0.065 4.275 4.340 0.000 0.000 0.578 350 L C -2.389 174.612 176.870 0.219 0.000 1.299 350 L CA -0.605 54.328 54.840 0.155 0.000 0.914 350 L CB -1.710 40.371 42.059 0.038 0.000 1.563 350 L HN 0.301 nan 8.230 nan 0.000 0.860 351 P HA -0.006 nan 4.420 nan 0.000 0.269 351 P C 0.415 177.981 177.300 0.443 0.000 1.209 351 P CA 0.029 63.321 63.100 0.320 0.000 0.776 351 P CB 0.878 32.767 31.700 0.315 0.000 0.876 352 M N 1.238 120.986 119.600 0.245 0.000 2.405 352 M HA 0.148 4.628 4.480 0.000 0.000 0.292 352 M C -0.199 176.174 176.300 0.122 0.000 1.111 352 M CA -0.150 55.222 55.300 0.120 0.000 0.979 352 M CB 0.057 32.635 32.600 -0.037 0.000 1.426 352 M HN 0.009 nan 8.290 nan 0.000 0.509 353 V N 0.892 120.988 119.914 0.304 0.000 2.326 353 V HA 0.338 4.458 4.120 0.000 0.000 0.281 353 V C -0.966 175.372 176.094 0.407 0.000 1.015 353 V CA -0.713 61.725 62.300 0.230 0.000 0.823 353 V CB 1.338 33.244 31.823 0.138 0.000 1.009 353 V HN 0.286 nan 8.190 nan 0.000 0.436 354 W N 3.597 124.835 121.300 -0.104 0.000 2.578 354 W HA 0.754 5.414 4.660 0.000 0.000 0.364 354 W C -0.613 175.745 176.519 -0.269 0.000 1.144 354 W CA -1.407 55.917 57.345 -0.034 0.000 1.242 354 W CB 0.945 30.451 29.460 0.077 0.000 1.382 354 W HN 0.394 nan 8.180 nan 0.000 0.625 355 Y N -0.466 119.972 120.300 0.230 0.000 2.512 355 Y HA 0.535 5.085 4.550 0.000 0.000 0.348 355 Y C -0.264 175.703 175.900 0.110 0.000 0.990 355 Y CA -1.475 56.716 58.100 0.152 0.000 1.033 355 Y CB 1.289 39.800 38.460 0.085 0.000 1.259 355 Y HN -0.105 nan 8.280 nan 0.000 0.461 356 V N 5.317 125.389 119.914 0.264 0.000 2.383 356 V HA 0.348 4.468 4.120 0.000 0.000 0.275 356 V C -2.065 174.121 176.094 0.153 0.000 1.036 356 V CA -2.081 60.322 62.300 0.171 0.000 0.889 356 V CB 1.130 33.038 31.823 0.142 0.000 0.985 356 V HN 0.539 nan 8.190 nan 0.000 0.459 357 P HA 0.247 nan 4.420 nan 0.000 0.272 357 P C -2.751 174.587 177.300 0.063 0.000 1.230 357 P CA -1.341 61.793 63.100 0.056 0.000 0.788 357 P CB 0.421 32.121 31.700 0.000 0.000 0.949 358 P HA 0.344 nan 4.420 nan 0.000 0.285 358 P C -0.258 177.055 177.300 0.023 0.000 1.269 358 P CA -0.399 62.733 63.100 0.054 0.000 0.844 358 P CB 1.223 32.961 31.700 0.064 0.000 1.094 359 L N 0.864 122.105 121.223 0.030 0.000 2.472 359 L HA 0.580 4.920 4.340 0.000 0.000 0.256 359 L C 0.957 177.831 176.870 0.005 0.000 1.111 359 L CA -0.278 54.570 54.840 0.014 0.000 0.800 359 L CB 0.912 42.987 42.059 0.027 0.000 1.286 359 L HN 0.603 nan 8.230 nan 0.000 0.479 360 S N -1.708 113.990 115.700 -0.004 0.000 2.615 360 S HA 0.556 5.026 4.470 0.000 0.000 0.269 360 S C -2.969 171.631 174.600 0.000 0.000 1.161 360 S CA -1.275 56.922 58.200 -0.006 0.000 0.817 360 S CB 1.246 64.422 63.200 -0.040 0.000 1.131 360 S HN 0.240 nan 8.310 nan 0.000 0.467 361 P HA 0.302 nan 4.420 nan 0.000 0.269 361 P C -0.011 177.291 177.300 0.003 0.000 1.209 361 P CA -0.542 62.563 63.100 0.009 0.000 0.776 361 P CB 0.048 31.754 31.700 0.010 0.000 0.876 362 I N -0.500 120.074 120.570 0.006 0.000 2.892 362 I HA 0.068 4.238 4.170 0.000 0.000 0.287 362 I C 0.661 176.782 176.117 0.006 0.000 1.205 362 I CA -0.758 60.544 61.300 0.004 0.000 1.409 362 I CB 0.005 38.010 38.000 0.007 0.000 1.367 362 I HN 0.414 nan 8.210 nan 0.000 0.597 363 Q N 3.581 123.386 119.800 0.008 0.000 2.524 363 Q HA 0.213 4.553 4.340 0.000 0.000 0.246 363 Q C -0.379 175.628 176.000 0.011 0.000 1.063 363 Q CA -0.604 55.209 55.803 0.016 0.000 0.945 363 Q CB 0.195 28.946 28.738 0.022 0.000 1.292 363 Q HN 0.712 nan 8.270 nan 0.000 0.518 364 S N 0.380 116.086 115.700 0.011 0.000 2.510 364 S HA 0.507 4.977 4.470 0.000 0.000 0.279 364 S C -0.553 174.050 174.600 0.005 0.000 1.284 364 S CA -0.224 57.980 58.200 0.007 0.000 1.059 364 S CB 0.736 63.940 63.200 0.006 0.000 0.901 364 S HN 0.659 nan 8.310 nan 0.000 0.491 365 A N 2.163 124.986 122.820 0.006 0.000 2.479 365 A HA 0.868 5.188 4.320 0.000 0.000 0.296 365 A C 0.900 178.487 177.584 0.005 0.000 1.121 365 A CA -0.253 51.786 52.037 0.003 0.000 0.743 365 A CB 0.439 19.441 19.000 0.004 0.000 1.323 365 A HN 0.814 nan 8.150 nan 0.000 0.415 366 A N 0.492 123.314 122.820 0.003 0.000 1.852 366 A HA -0.016 4.304 4.320 0.000 0.000 0.217 366 A C 0.854 178.441 177.584 0.006 0.000 1.215 366 A CA 2.471 54.510 52.037 0.003 0.000 0.641 366 A CB -1.163 17.838 19.000 0.001 0.000 0.838 366 A HN 1.063 nan 8.150 nan 0.000 0.450 367 D N -3.021 117.382 120.400 0.005 0.000 2.437 367 D HA 0.570 5.210 4.640 0.000 0.000 0.259 367 D C 0.577 176.882 176.300 0.008 0.000 1.118 367 D CA -0.053 53.951 54.000 0.007 0.000 1.017 367 D CB 0.964 41.767 40.800 0.006 0.000 1.120 367 D HN 0.198 nan 8.370 nan 0.000 0.541 368 A N -0.157 122.668 122.820 0.009 0.000 2.259 368 A HA 0.439 4.759 4.320 0.000 0.000 0.212 368 A C 1.284 178.874 177.584 0.010 0.000 1.178 368 A CA 0.772 52.815 52.037 0.010 0.000 0.734 368 A CB -1.617 17.389 19.000 0.011 0.000 0.774 368 A HN 1.293 nan 8.150 nan 0.000 0.481 369 G N -1.374 107.431 108.800 0.009 0.000 2.710 369 G HA2 0.112 4.072 3.960 0.000 0.000 0.668 369 G HA3 0.112 4.072 3.960 0.000 0.000 0.668 369 G C -1.074 173.831 174.900 0.009 0.000 1.320 369 G CA -0.339 44.766 45.100 0.008 0.000 0.860 369 G HN 0.371 nan 8.290 nan 0.000 0.538 370 E N -0.651 119.554 120.200 0.009 0.000 2.340 370 E HA 0.494 4.844 4.350 0.000 0.000 0.273 370 E C 0.277 176.883 176.600 0.011 0.000 0.891 370 E CA -0.954 55.452 56.400 0.009 0.000 0.757 370 E CB 1.797 31.501 29.700 0.007 0.000 1.231 370 E HN 0.654 nan 8.360 nan 0.000 0.439 371 L N 1.815 123.046 121.223 0.014 0.000 2.640 371 L HA 0.081 4.421 4.340 0.000 0.000 0.280 371 L C 1.199 178.078 176.870 0.015 0.000 1.229 371 L CA 0.488 55.340 54.840 0.019 0.000 0.919 371 L CB -0.130 41.942 42.059 0.022 0.000 1.168 371 L HN 0.589 nan 8.230 nan 0.000 0.496 372 G N 1.421 110.231 108.800 0.016 0.000 2.543 372 G HA2 0.172 4.132 3.960 0.000 0.000 0.267 372 G HA3 0.172 4.132 3.960 0.000 0.000 0.267 372 G C 0.748 175.647 174.900 -0.002 0.000 1.406 372 G CA -0.388 44.715 45.100 0.005 0.000 1.048 372 G HN 0.573 nan 8.290 nan 0.000 0.548 373 S N -0.010 115.675 115.700 -0.024 0.000 2.507 373 S HA -0.062 4.408 4.470 0.000 0.000 0.235 373 S C 1.504 176.044 174.600 -0.100 0.000 0.988 373 S CA 0.555 58.720 58.200 -0.059 0.000 0.944 373 S CB -0.145 63.008 63.200 -0.078 0.000 0.762 373 S HN 0.458 nan 8.310 nan 0.000 0.526 374 N N 0.520 119.200 118.700 -0.033 0.000 2.238 374 N HA 0.263 5.003 4.740 0.000 0.000 0.222 374 N C 1.044 176.665 175.510 0.186 0.000 1.133 374 N CA 0.614 53.695 53.050 0.052 0.000 0.854 374 N CB 0.673 39.191 38.487 0.052 0.000 1.041 374 N HN 0.378 nan 8.380 nan 0.000 0.510 375 G N 2.182 111.050 108.800 0.113 0.000 2.536 375 G HA2 -0.352 3.608 3.960 0.000 0.000 0.277 375 G HA3 -0.352 3.608 3.960 0.000 0.000 0.277 375 G C 0.909 175.844 174.900 0.058 0.000 1.155 375 G CA 0.312 45.468 45.100 0.093 0.000 0.960 375 G HN 0.330 nan 8.290 nan 0.000 0.544 376 I N 0.112 120.711 120.570 0.048 0.000 3.059 376 I HA 0.434 4.604 4.170 0.000 0.000 0.270 376 I C 1.302 177.441 176.117 0.036 0.000 1.238 376 I CA 0.067 61.386 61.300 0.032 0.000 1.478 376 I CB -0.304 37.708 38.000 0.020 0.000 1.097 376 I HN 0.278 nan 8.210 nan 0.000 0.455 377 L N 1.892 123.146 121.223 0.051 0.000 2.439 377 L HA 0.396 4.736 4.340 0.000 0.000 0.261 377 L C -2.110 174.787 176.870 0.045 0.000 1.153 377 L CA -1.831 53.039 54.840 0.051 0.000 0.808 377 L CB -0.083 42.019 42.059 0.071 0.000 1.126 377 L HN -0.103 nan 8.230 nan 0.000 0.460 378 P HA 0.108 nan 4.420 nan 0.000 0.274 378 P C -1.308 176.003 177.300 0.018 0.000 1.231 378 P CA -0.337 62.776 63.100 0.023 0.000 0.790 378 P CB 0.572 32.282 31.700 0.018 0.000 0.951 379 D N 0.432 120.836 120.400 0.007 0.000 2.193 379 D HA 0.038 4.678 4.640 0.000 0.000 0.249 379 D C 1.195 177.492 176.300 -0.004 0.000 1.034 379 D CA -0.530 53.468 54.000 -0.003 0.000 0.902 379 D CB 2.233 43.029 40.800 -0.008 0.000 1.182 379 D HN 0.037 nan 8.370 nan 0.000 0.436 380 V N 2.396 122.305 119.914 -0.008 0.000 2.546 380 V HA -0.280 3.840 4.120 0.000 0.000 0.254 380 V C 1.562 177.648 176.094 -0.013 0.000 1.076 380 V CA 2.071 64.364 62.300 -0.011 0.000 1.087 380 V CB -0.269 31.546 31.823 -0.013 0.000 0.674 380 V HN 0.449 nan 8.190 nan 0.000 0.470 381 E N 0.017 120.210 120.200 -0.010 0.000 2.347 381 E HA -0.072 4.278 4.350 0.000 0.000 0.196 381 E C 2.154 178.750 176.600 -0.006 0.000 1.008 381 E CA 1.202 57.597 56.400 -0.008 0.000 0.852 381 E CB -0.168 29.528 29.700 -0.006 0.000 0.783 381 E HN 0.612 nan 8.360 nan 0.000 0.505 382 S N 0.118 115.815 115.700 -0.005 0.000 2.548 382 S HA 0.151 4.621 4.470 0.000 0.000 0.215 382 S C 0.612 175.208 174.600 -0.007 0.000 0.976 382 S CA -0.169 58.029 58.200 -0.002 0.000 0.908 382 S CB 0.054 63.255 63.200 0.001 0.000 0.781 382 S HN 0.148 nan 8.310 nan 0.000 0.519 383 L N 3.033 124.247 121.223 -0.016 0.000 2.485 383 L HA 0.155 4.495 4.340 0.000 0.000 0.275 383 L C 1.970 178.813 176.870 -0.045 0.000 1.207 383 L CA -0.227 54.595 54.840 -0.030 0.000 0.855 383 L CB 0.383 42.418 42.059 -0.040 0.000 1.114 383 L HN 0.301 nan 8.230 nan 0.000 0.485 384 R N 3.323 123.792 120.500 -0.053 0.000 2.119 384 R HA 0.087 4.427 4.340 0.000 0.000 0.222 384 R C 0.579 176.745 176.300 -0.223 0.000 1.088 384 R CA 0.483 56.549 56.100 -0.057 0.000 0.984 384 R CB -0.170 30.131 30.300 0.002 0.000 0.884 384 R HN 0.455 nan 8.270 nan 0.000 0.447 385 I N 5.116 125.473 120.570 -0.356 0.000 2.587 385 I HA 0.077 4.247 4.170 0.000 0.000 0.284 385 I C -1.796 174.004 176.117 -0.529 0.000 1.134 385 I CA -2.034 58.806 61.300 -0.767 0.000 1.410 385 I CB 0.782 38.455 38.000 -0.546 0.000 1.392 385 I HN 0.033 nan 8.210 nan 0.000 0.545 386 P HA -0.065 nan 4.420 nan 0.000 0.261 386 P C 0.850 178.058 177.300 -0.154 0.000 1.203 386 P CA 0.243 63.190 63.100 -0.255 0.000 0.767 386 P CB 1.281 32.852 31.700 -0.214 0.000 0.785 387 V N 3.434 123.296 119.914 -0.086 0.000 2.453 387 V HA -0.273 3.847 4.120 0.000 0.000 0.252 387 V C 2.572 178.639 176.094 -0.046 0.000 1.068 387 V CA 2.434 64.696 62.300 -0.064 0.000 1.070 387 V CB -0.833 30.962 31.823 -0.046 0.000 0.664 387 V HN 0.515 nan 8.190 nan 0.000 0.461 388 Q N -0.931 118.862 119.800 -0.012 0.000 2.224 388 Q HA -0.234 4.106 4.340 0.000 0.000 0.203 388 Q C 1.868 177.850 176.000 -0.029 0.000 0.970 388 Q CA 2.254 58.053 55.803 -0.007 0.000 0.865 388 Q CB -0.667 28.097 28.738 0.044 0.000 0.922 388 Q HN 0.832 nan 8.270 nan 0.000 0.445 389 Y N -0.179 120.028 120.300 -0.156 0.000 2.133 389 Y HA -0.170 4.380 4.550 0.000 0.000 0.287 389 Y C 1.624 177.397 175.900 -0.211 0.000 1.134 389 Y CA 1.762 59.728 58.100 -0.222 0.000 1.133 389 Y CB -0.111 38.136 38.460 -0.355 0.000 0.987 389 Y HN 0.117 nan 8.280 nan 0.000 0.502 390 L N -0.291 120.901 121.223 -0.053 0.000 2.012 390 L HA -0.260 4.080 4.340 0.000 0.000 0.210 390 L C 2.799 179.534 176.870 -0.224 0.000 1.073 390 L CA 1.246 56.009 54.840 -0.130 0.000 0.748 390 L CB -1.127 40.886 42.059 -0.077 0.000 0.891 390 L HN 0.369 nan 8.230 nan 0.000 0.431 391 A N 0.312 123.023 122.820 -0.182 0.000 1.908 391 A HA -0.234 4.086 4.320 0.000 0.000 0.218 391 A C 1.998 179.443 177.584 -0.232 0.000 1.181 391 A CA 2.031 53.953 52.037 -0.191 0.000 0.627 391 A CB -0.612 18.309 19.000 -0.131 0.000 0.818 391 A HN 0.451 nan 8.150 nan 0.000 0.445 392 N N -0.523 118.026 118.700 -0.253 0.000 2.223 392 N HA -0.117 4.623 4.740 0.000 0.000 0.185 392 N C 1.463 176.774 175.510 -0.332 0.000 1.016 392 N CA 1.334 54.232 53.050 -0.254 0.000 0.863 392 N CB -0.426 37.897 38.487 -0.273 0.000 0.983 392 N HN 0.462 nan 8.380 nan 0.000 0.429 393 L N -0.137 120.806 121.223 -0.466 0.000 2.162 393 L HA 0.146 4.486 4.340 0.000 0.000 0.205 393 L C 1.519 177.963 176.870 -0.710 0.000 1.086 393 L CA 1.256 55.709 54.840 -0.644 0.000 0.778 393 L CB 0.084 41.829 42.059 -0.524 0.000 0.928 393 L HN 0.063 nan 8.230 nan 0.000 0.446 394 L N -2.199 118.742 121.223 -0.469 0.000 2.749 394 L HA 0.224 4.564 4.340 0.000 0.000 0.242 394 L C 0.790 177.419 176.870 -0.402 0.000 1.103 394 L CA 0.743 55.330 54.840 -0.422 0.000 0.906 394 L CB 0.059 41.912 42.059 -0.343 0.000 1.228 394 L HN 0.270 nan 8.230 nan 0.000 0.517 395 T N -3.506 110.847 114.554 -0.336 0.000 3.393 395 T HA 0.547 4.897 4.350 0.000 0.000 0.298 395 T C 0.832 175.419 174.700 -0.187 0.000 1.004 395 T CA 0.249 62.169 62.100 -0.299 0.000 0.956 395 T CB 0.910 69.588 68.868 -0.317 0.000 1.182 395 T HN 0.164 nan 8.240 nan 0.000 0.497 396 A N 0.202 122.919 122.820 -0.173 0.000 2.816 396 A HA 0.142 4.462 4.320 0.000 0.000 0.270 396 A C 1.902 179.435 177.584 -0.085 0.000 1.413 396 A CA 1.363 53.336 52.037 -0.106 0.000 0.866 396 A CB -2.095 16.864 19.000 -0.068 0.000 1.032 396 A HN 2.337 nan 8.150 nan 0.000 0.642 397 G N -1.961 106.774 108.800 -0.108 0.000 2.179 397 G HA2 -0.093 3.867 3.960 0.000 0.000 0.220 397 G HA3 -0.093 3.867 3.960 0.000 0.000 0.220 397 G C -0.193 174.665 174.900 -0.070 0.000 0.990 397 G CA 0.779 45.831 45.100 -0.081 0.000 0.646 397 G HN 1.362 nan 8.290 nan 0.000 0.517 398 D N 1.504 121.854 120.400 -0.083 0.000 2.365 398 D HA 0.478 5.118 4.640 0.000 0.000 0.237 398 D C 1.950 178.201 176.300 -0.083 0.000 1.190 398 D CA 0.549 54.509 54.000 -0.066 0.000 0.867 398 D CB 0.991 41.758 40.800 -0.054 0.000 1.050 398 D HN 0.258 nan 8.370 nan 0.000 0.491 399 T N 0.973 115.491 114.554 -0.060 0.000 3.072 399 T HA -0.091 4.259 4.350 0.000 0.000 0.266 399 T C 1.648 176.316 174.700 -0.054 0.000 1.127 399 T CA 0.657 62.721 62.100 -0.061 0.000 1.107 399 T CB 0.129 68.974 68.868 -0.039 0.000 0.910 399 T HN 0.329 nan 8.240 nan 0.000 0.513 400 K N 1.898 122.273 120.400 -0.041 0.000 1.991 400 K HA -0.042 4.278 4.320 0.000 0.000 0.212 400 K C -0.441 176.142 176.600 -0.028 0.000 1.049 400 K CA 1.563 57.837 56.287 -0.022 0.000 0.932 400 K CB -0.783 31.716 32.500 -0.001 0.000 0.717 400 K HN 0.329 nan 8.250 nan 0.000 0.441 401 P HA -0.089 nan 4.420 nan 0.000 0.221 401 P C 1.408 178.648 177.300 -0.100 0.000 1.150 401 P CA 0.971 64.030 63.100 -0.070 0.000 0.800 401 P CB 0.073 31.659 31.700 -0.190 0.000 0.787 402 V N 0.272 120.114 119.914 -0.119 0.000 2.358 402 V HA -0.194 3.926 4.120 0.000 0.000 0.246 402 V C 2.782 178.842 176.094 -0.056 0.000 1.047 402 V CA 1.474 63.712 62.300 -0.103 0.000 1.035 402 V CB -1.190 30.565 31.823 -0.114 0.000 0.658 402 V HN -0.000 nan 8.190 nan 0.000 0.452 403 L N -0.341 120.855 121.223 -0.045 0.000 2.056 403 L HA -0.161 4.179 4.340 0.000 0.000 0.207 403 L C 2.716 179.578 176.870 -0.014 0.000 1.078 403 L CA 1.784 56.608 54.840 -0.027 0.000 0.749 403 L CB -0.596 41.450 42.059 -0.022 0.000 0.901 403 L HN 0.249 nan 8.230 nan 0.000 0.433 404 R N 0.302 120.798 120.500 -0.007 0.000 2.094 404 R HA -0.241 4.099 4.340 0.000 0.000 0.239 404 R C 2.336 178.646 176.300 0.017 0.000 1.137 404 R CA 1.786 57.893 56.100 0.011 0.000 0.943 404 R CB -0.385 29.933 30.300 0.030 0.000 0.850 404 R HN 0.342 nan 8.270 nan 0.000 0.433 405 A N 1.172 124.002 122.820 0.016 0.000 1.849 405 A HA -0.207 4.113 4.320 0.000 0.000 0.217 405 A C 2.290 179.884 177.584 0.016 0.000 1.202 405 A CA 1.828 53.882 52.037 0.028 0.000 0.629 405 A CB -0.928 18.084 19.000 0.022 0.000 0.834 405 A HN 0.399 nan 8.150 nan 0.000 0.447 406 L N -1.012 120.213 121.223 0.003 0.000 2.043 406 L HA -0.255 4.085 4.340 0.000 0.000 0.212 406 L C 2.709 179.581 176.870 0.003 0.000 1.075 406 L CA 2.114 56.955 54.840 0.002 0.000 0.752 406 L CB -0.477 41.576 42.059 -0.011 0.000 0.891 406 L HN 0.443 nan 8.230 nan 0.000 0.432 407 K N -0.088 120.311 120.400 -0.001 0.000 2.057 407 K HA -0.167 4.153 4.320 0.000 0.000 0.207 407 K C 2.303 178.903 176.600 -0.001 0.000 1.049 407 K CA 1.289 57.574 56.287 -0.003 0.000 0.931 407 K CB 0.047 32.542 32.500 -0.007 0.000 0.714 407 K HN 0.224 nan 8.250 nan 0.000 0.440 408 R N -0.253 120.247 120.500 0.001 0.000 2.075 408 R HA -0.053 4.287 4.340 0.000 0.000 0.232 408 R C 2.361 178.654 176.300 -0.011 0.000 1.126 408 R CA 1.298 57.393 56.100 -0.009 0.000 0.963 408 R CB -0.215 30.082 30.300 -0.005 0.000 0.858 408 R HN 0.192 nan 8.270 nan 0.000 0.435 409 M N 0.758 120.358 119.600 -0.000 0.000 2.082 409 M HA -0.203 4.277 4.480 0.000 0.000 0.258 409 M C 2.365 178.681 176.300 0.026 0.000 1.069 409 M CA 1.743 57.048 55.300 0.009 0.000 1.102 409 M CB -0.876 31.737 32.600 0.022 0.000 1.336 409 M HN 0.193 nan 8.290 nan 0.000 0.404 410 L N -0.593 120.647 121.223 0.027 0.000 2.093 410 L HA -0.140 4.200 4.340 0.000 0.000 0.208 410 L C 2.775 179.684 176.870 0.065 0.000 1.085 410 L CA 0.930 55.795 54.840 0.043 0.000 0.755 410 L CB -0.926 41.149 42.059 0.028 0.000 0.904 410 L HN 0.274 nan 8.230 nan 0.000 0.435 411 A N 0.093 122.938 122.820 0.042 0.000 1.883 411 A HA -0.296 4.024 4.320 0.000 0.000 0.217 411 A C 2.367 180.021 177.584 0.116 0.000 1.186 411 A CA 2.094 54.166 52.037 0.058 0.000 0.624 411 A CB -0.588 18.415 19.000 0.005 0.000 0.822 411 A HN 0.439 nan 8.150 nan 0.000 0.444 412 M N -0.531 119.110 119.600 0.069 0.000 2.108 412 M HA -0.222 4.258 4.480 0.000 0.000 0.261 412 M C 2.241 178.619 176.300 0.130 0.000 1.066 412 M CA 1.892 57.252 55.300 0.098 0.000 1.107 412 M CB -0.237 32.386 32.600 0.039 0.000 1.356 412 M HN 0.418 nan 8.290 nan 0.000 0.406 413 R N -0.991 119.569 120.500 0.101 0.000 2.091 413 R HA -0.207 4.133 4.340 0.000 0.000 0.238 413 R C 2.508 178.851 176.300 0.071 0.000 1.136 413 R CA 1.715 57.861 56.100 0.077 0.000 0.959 413 R CB -1.105 29.239 30.300 0.073 0.000 0.856 413 R HN 0.622 nan 8.270 nan 0.000 0.437 414 H N 0.221 119.315 119.070 0.040 0.000 2.389 414 H HA -0.180 4.376 4.556 0.000 0.000 0.299 414 H C 1.810 177.173 175.328 0.057 0.000 1.081 414 H CA 1.762 57.833 56.048 0.038 0.000 1.345 414 H CB -0.164 29.623 29.762 0.041 0.000 1.393 414 H HN 0.323 nan 8.280 nan 0.000 0.520 415 Y N 1.637 121.935 120.300 -0.004 0.000 2.200 415 Y HA -0.099 4.451 4.550 0.000 0.000 0.290 415 Y C 2.211 178.025 175.900 -0.144 0.000 1.137 415 Y CA 1.252 59.317 58.100 -0.058 0.000 1.163 415 Y CB 0.068 38.531 38.460 0.005 0.000 0.988 415 Y HN -0.031 nan 8.280 nan 0.000 0.518 416 K N 0.673 120.929 120.400 -0.239 0.000 2.155 416 K HA -0.129 4.191 4.320 0.000 0.000 0.203 416 K C 2.157 178.563 176.600 -0.324 0.000 1.052 416 K CA 1.210 57.261 56.287 -0.394 0.000 0.948 416 K CB -0.412 31.904 32.500 -0.308 0.000 0.728 416 K HN 0.392 nan 8.250 nan 0.000 0.448 417 R N 0.709 121.063 120.500 -0.244 0.000 2.075 417 R HA -0.041 4.299 4.340 0.000 0.000 0.232 417 R C 2.134 178.292 176.300 -0.236 0.000 1.126 417 R CA 1.243 57.220 56.100 -0.205 0.000 0.963 417 R CB -0.158 30.044 30.300 -0.163 0.000 0.858 417 R HN 0.118 nan 8.270 nan 0.000 0.435 418 A N 1.043 123.677 122.820 -0.309 0.000 1.940 418 A HA -0.249 4.071 4.320 0.000 0.000 0.219 418 A C 2.020 179.459 177.584 -0.241 0.000 1.176 418 A CA 1.833 53.710 52.037 -0.267 0.000 0.631 418 A CB -0.586 18.244 19.000 -0.284 0.000 0.814 418 A HN 0.620 nan 8.150 nan 0.000 0.446 419 E N -0.556 119.445 120.200 -0.332 0.000 2.072 419 E HA -0.149 4.201 4.350 0.000 0.000 0.190 419 E C 1.937 178.406 176.600 -0.218 0.000 0.982 419 E CA 1.704 57.918 56.400 -0.311 0.000 0.803 419 E CB -0.090 29.327 29.700 -0.472 0.000 0.755 419 E HN 0.711 nan 8.360 nan 0.000 0.453 420 T N -2.587 111.841 114.554 -0.210 0.000 3.065 420 T HA 0.121 4.471 4.350 0.000 0.000 0.252 420 T C 1.607 176.244 174.700 -0.106 0.000 1.099 420 T CA 0.385 62.397 62.100 -0.147 0.000 1.063 420 T CB 0.681 69.463 68.868 -0.144 0.000 0.948 420 T HN 0.007 nan 8.240 nan 0.000 0.506 421 V N 1.383 121.231 119.914 -0.110 0.000 2.721 421 V HA 0.124 4.244 4.120 0.000 0.000 0.236 421 V C 2.015 178.064 176.094 -0.075 0.000 1.116 421 V CA 0.797 63.049 62.300 -0.080 0.000 1.148 421 V CB 0.102 31.879 31.823 -0.076 0.000 0.886 421 V HN 0.321 nan 8.190 nan 0.000 0.490 422 D N 0.623 120.970 120.400 -0.089 0.000 2.323 422 D HA 0.105 4.745 4.640 0.000 0.000 0.209 422 D C 1.776 178.034 176.300 -0.071 0.000 0.973 422 D CA 1.243 55.199 54.000 -0.073 0.000 0.874 422 D CB 0.287 41.041 40.800 -0.075 0.000 0.930 422 D HN 0.537 nan 8.370 nan 0.000 0.521 423 G N 1.498 110.243 108.800 -0.091 0.000 2.179 423 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 423 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 423 G C 0.153 175.007 174.900 -0.077 0.000 1.010 423 G CA 0.390 45.440 45.100 -0.083 0.000 0.736 423 G HN 0.316 nan 8.290 nan 0.000 0.513 424 K N -0.856 119.490 120.400 -0.089 0.000 2.221 424 K HA 0.665 4.985 4.320 0.000 0.000 0.243 424 K C -0.253 176.300 176.600 -0.078 0.000 0.968 424 K CA -1.042 55.206 56.287 -0.065 0.000 0.846 424 K CB 2.740 35.213 32.500 -0.045 0.000 1.141 424 K HN -0.019 nan 8.250 nan 0.000 0.434 425 V N 2.304 122.201 119.914 -0.028 0.000 2.334 425 V HA 0.089 4.209 4.120 0.000 0.000 0.267 425 V C -0.708 175.426 176.094 0.066 0.000 1.040 425 V CA -0.275 62.034 62.300 0.015 0.000 0.866 425 V CB 0.741 32.600 31.823 0.059 0.000 1.019 425 V HN 0.667 nan 8.190 nan 0.000 0.468 426 D N 3.630 124.091 120.400 0.101 0.000 2.481 426 D HA 0.305 4.945 4.640 0.000 0.000 0.246 426 D C 0.718 177.185 176.300 0.280 0.000 1.109 426 D CA -0.298 53.795 54.000 0.155 0.000 0.845 426 D CB 2.177 43.047 40.800 0.117 0.000 1.160 426 D HN 0.547 nan 8.370 nan 0.000 0.534 427 T N 0.923 115.594 114.554 0.195 0.000 3.174 427 T HA 0.152 4.502 4.350 0.000 0.000 0.269 427 T C 1.491 176.240 174.700 0.081 0.000 1.017 427 T CA -0.431 61.750 62.100 0.136 0.000 0.899 427 T CB 0.259 69.154 68.868 0.045 0.000 1.077 427 T HN 0.278 nan 8.240 nan 0.000 0.552 428 R N 1.276 121.839 120.500 0.104 0.000 2.094 428 R HA -0.092 4.248 4.340 0.000 0.000 0.239 428 R C 2.504 178.773 176.300 -0.051 0.000 1.137 428 R CA 1.891 58.003 56.100 0.020 0.000 0.943 428 R CB -0.828 29.480 30.300 0.014 0.000 0.850 428 R HN 0.510 nan 8.270 nan 0.000 0.433 429 A N 1.134 123.891 122.820 -0.105 0.000 1.877 429 A HA -0.146 4.174 4.320 0.000 0.000 0.216 429 A C 2.329 179.883 177.584 -0.050 0.000 1.186 429 A CA 1.282 53.226 52.037 -0.155 0.000 0.620 429 A CB -0.615 18.270 19.000 -0.191 0.000 0.822 429 A HN 0.331 nan 8.150 nan 0.000 0.443 430 L N -0.802 120.411 121.223 -0.015 0.000 2.017 430 L HA -0.230 4.110 4.340 0.000 0.000 0.208 430 L C 2.588 179.427 176.870 -0.052 0.000 1.073 430 L CA 1.865 56.667 54.840 -0.064 0.000 0.745 430 L CB -0.751 41.217 42.059 -0.153 0.000 0.894 430 L HN 0.483 nan 8.230 nan 0.000 0.432 431 E N -0.114 120.064 120.200 -0.037 0.000 2.153 431 E HA -0.274 4.076 4.350 0.000 0.000 0.194 431 E C 2.014 178.599 176.600 -0.025 0.000 0.988 431 E CA 1.117 57.501 56.400 -0.027 0.000 0.811 431 E CB -0.024 29.667 29.700 -0.015 0.000 0.746 431 E HN 0.447 nan 8.360 nan 0.000 0.466 432 E N 0.462 120.643 120.200 -0.033 0.000 2.204 432 E HA -0.128 4.222 4.350 0.000 0.000 0.194 432 E C 1.677 178.262 176.600 -0.024 0.000 0.989 432 E CA 1.215 57.596 56.400 -0.032 0.000 0.824 432 E CB 0.356 30.026 29.700 -0.049 0.000 0.756 432 E HN 0.240 nan 8.360 nan 0.000 0.477 433 V N -3.702 116.197 119.914 -0.024 0.000 3.621 433 V HA 0.448 4.568 4.120 0.000 0.000 0.285 433 V C 1.053 177.144 176.094 -0.004 0.000 1.346 433 V CA 0.231 62.523 62.300 -0.013 0.000 1.104 433 V CB 0.118 31.932 31.823 -0.015 0.000 0.913 433 V HN 0.223 nan 8.190 nan 0.000 0.432 434 G N 0.947 109.742 108.800 -0.009 0.000 2.212 434 G HA2 -0.209 3.751 3.960 0.000 0.000 0.255 434 G HA3 -0.209 3.751 3.960 0.000 0.000 0.255 434 G C -0.330 174.570 174.900 0.000 0.000 1.062 434 G CA 0.533 45.632 45.100 -0.001 0.000 0.815 434 G HN 0.556 nan 8.290 nan 0.000 0.497 435 L N 0.254 121.463 121.223 -0.023 0.000 2.330 435 L HA 0.805 5.146 4.340 0.000 0.000 0.271 435 L C 1.091 177.922 176.870 -0.066 0.000 1.013 435 L CA -0.462 54.356 54.840 -0.036 0.000 0.816 435 L CB 2.094 44.109 42.059 -0.073 0.000 1.287 435 L HN 0.393 nan 8.230 nan 0.000 0.435 436 T N -3.139 111.379 114.554 -0.060 0.000 2.944 436 T HA 0.246 4.596 4.350 0.000 0.000 0.284 436 T C 0.741 175.344 174.700 -0.162 0.000 1.010 436 T CA -0.623 61.430 62.100 -0.078 0.000 1.025 436 T CB 1.684 70.540 68.868 -0.021 0.000 1.079 436 T HN 0.680 nan 8.240 nan 0.000 0.516 437 E N 0.375 120.468 120.200 -0.179 0.000 2.085 437 E HA -0.151 4.199 4.350 0.000 0.000 0.194 437 E C 2.344 178.861 176.600 -0.138 0.000 0.994 437 E CA 1.361 57.594 56.400 -0.279 0.000 0.801 437 E CB -0.425 29.212 29.700 -0.106 0.000 0.743 437 E HN 0.795 nan 8.360 nan 0.000 0.453 438 A N 0.850 123.651 122.820 -0.031 0.000 1.877 438 A HA -0.265 4.055 4.320 0.000 0.000 0.216 438 A C 2.018 179.634 177.584 0.055 0.000 1.186 438 A CA 1.565 53.626 52.037 0.040 0.000 0.620 438 A CB -0.518 18.519 19.000 0.063 0.000 0.822 438 A HN 0.242 nan 8.150 nan 0.000 0.443 439 Q N -0.704 119.119 119.800 0.037 0.000 2.124 439 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 439 Q C 2.379 178.295 176.000 -0.140 0.000 0.977 439 Q CA 1.344 57.185 55.803 0.064 0.000 0.850 439 Q CB -0.380 28.416 28.738 0.096 0.000 0.901 439 Q HN 0.694 nan 8.270 nan 0.000 0.429 440 A N 0.893 123.608 122.820 -0.175 0.000 1.930 440 A HA -0.214 4.106 4.320 0.000 0.000 0.217 440 A C 1.962 179.527 177.584 -0.031 0.000 1.175 440 A CA 1.185 53.107 52.037 -0.192 0.000 0.627 440 A CB -0.333 18.488 19.000 -0.298 0.000 0.815 440 A HN 0.314 nan 8.150 nan 0.000 0.443 441 Q N -0.869 118.963 119.800 0.054 0.000 2.084 441 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 441 Q C 2.082 178.194 176.000 0.186 0.000 0.978 441 Q CA 1.556 57.466 55.803 0.177 0.000 0.844 441 Q CB -0.132 28.711 28.738 0.176 0.000 0.898 441 Q HN 0.789 nan 8.270 nan 0.000 0.426 442 E N 0.219 120.510 120.200 0.152 0.000 2.150 442 E HA -0.154 4.196 4.350 0.000 0.000 0.193 442 E C 1.974 178.645 176.600 0.117 0.000 0.985 442 E CA 0.619 57.186 56.400 0.277 0.000 0.814 442 E CB 0.076 30.044 29.700 0.446 0.000 0.752 442 E HN 0.346 nan 8.360 nan 0.000 0.466 443 M N -0.451 118.917 119.600 -0.387 0.000 2.086 443 M HA -0.211 4.269 4.480 0.000 0.000 0.261 443 M C 2.184 178.379 176.300 -0.175 0.000 1.067 443 M CA 1.565 56.395 55.300 -0.783 0.000 1.116 443 M CB -0.419 31.668 32.600 -0.855 0.000 1.348 443 M HN 0.235 nan 8.290 nan 0.000 0.407 444 Y N 0.778 121.009 120.300 -0.116 0.000 2.128 444 Y HA -0.350 4.200 4.550 0.000 0.000 0.284 444 Y C 2.601 178.526 175.900 0.042 0.000 1.154 444 Y CA 2.175 60.267 58.100 -0.013 0.000 1.149 444 Y CB -0.239 38.234 38.460 0.022 0.000 0.976 444 Y HN 0.130 nan 8.280 nan 0.000 0.505 445 R N -0.839 119.672 120.500 0.019 0.000 2.094 445 R HA -0.271 4.069 4.340 0.000 0.000 0.239 445 R C 1.960 178.200 176.300 -0.100 0.000 1.137 445 R CA 2.474 58.536 56.100 -0.064 0.000 0.943 445 R CB -0.975 29.375 30.300 0.083 0.000 0.850 445 R HN 0.500 nan 8.270 nan 0.000 0.433 446 Y N 0.345 120.653 120.300 0.013 0.000 2.220 446 Y HA -0.067 4.483 4.550 0.000 0.000 0.291 446 Y C 2.184 178.131 175.900 0.078 0.000 1.129 446 Y CA 1.230 59.386 58.100 0.094 0.000 1.161 446 Y CB 0.055 38.635 38.460 0.200 0.000 0.997 446 Y HN 0.043 nan 8.280 nan 0.000 0.522 447 L N -1.529 119.763 121.223 0.115 0.000 2.127 447 L HA -0.051 4.289 4.340 0.000 0.000 0.203 447 L C 2.513 179.392 176.870 0.015 0.000 1.080 447 L CA 0.932 55.817 54.840 0.076 0.000 0.768 447 L CB -0.649 41.416 42.059 0.010 0.000 0.924 447 L HN 0.158 nan 8.230 nan 0.000 0.444 448 A N 0.176 122.899 122.820 -0.162 0.000 1.862 448 A HA -0.017 4.303 4.320 0.000 0.000 0.211 448 A C 2.128 179.565 177.584 -0.245 0.000 1.220 448 A CA 0.711 52.599 52.037 -0.249 0.000 0.616 448 A CB -0.317 18.343 19.000 -0.566 0.000 0.878 448 A HN 0.164 nan 8.150 nan 0.000 0.453 449 I N -0.453 119.898 120.570 -0.364 0.000 2.286 449 I HA -0.042 4.128 4.170 0.000 0.000 0.245 449 I C 1.776 177.818 176.117 -0.126 0.000 1.104 449 I CA 1.215 62.383 61.300 -0.221 0.000 1.397 449 I CB -1.708 36.154 38.000 -0.229 0.000 1.072 449 I HN 0.488 nan 8.210 nan 0.000 0.417 450 A N 2.374 125.131 122.820 -0.106 0.000 2.415 450 A HA -0.273 4.047 4.320 0.000 0.000 0.292 450 A C 0.362 177.874 177.584 -0.120 0.000 1.452 450 A CA 0.492 52.487 52.037 -0.070 0.000 0.750 450 A CB -2.707 16.280 19.000 -0.022 0.000 1.099 450 A HN 0.676 nan 8.150 nan 0.000 0.391 451 N N -0.916 117.710 118.700 -0.125 0.000 2.454 451 N HA 0.205 4.945 4.740 0.000 0.000 0.254 451 N C 1.021 176.491 175.510 -0.067 0.000 1.228 451 N CA 0.325 53.335 53.050 -0.067 0.000 0.900 451 N CB 0.157 38.605 38.487 -0.065 0.000 1.089 451 N HN 0.565 nan 8.380 nan 0.000 0.449 452 Y N 2.385 122.617 120.300 -0.113 0.000 2.062 452 Y HA -0.354 4.196 4.550 0.000 0.000 0.276 452 Y C 2.369 178.227 175.900 -0.070 0.000 1.189 452 Y CA 2.032 60.083 58.100 -0.082 0.000 1.130 452 Y CB -0.000 38.496 38.460 0.060 0.000 0.959 452 Y HN 0.649 nan 8.280 nan 0.000 0.499 453 E N -0.898 119.408 120.200 0.175 0.000 2.409 453 E HA -0.189 4.161 4.350 0.000 0.000 0.198 453 E C 0.866 177.448 176.600 -0.029 0.000 1.024 453 E CA 1.482 57.941 56.400 0.099 0.000 0.861 453 E CB -0.288 29.484 29.700 0.120 0.000 0.788 453 E HN 0.568 nan 8.360 nan 0.000 0.521 454 D N 0.710 121.033 120.400 -0.128 0.000 2.338 454 D HA 0.092 4.732 4.640 0.000 0.000 0.208 454 D C 1.911 178.181 176.300 -0.049 0.000 0.997 454 D CA 0.186 54.098 54.000 -0.147 0.000 0.880 454 D CB 0.090 40.633 40.800 -0.429 0.000 0.980 454 D HN 0.176 nan 8.370 nan 0.000 0.509 455 R N -0.270 119.999 120.500 -0.385 0.000 2.119 455 R HA 0.058 4.398 4.340 0.000 0.000 0.222 455 R C -0.010 175.817 176.300 -0.787 0.000 1.088 455 R CA 0.629 56.250 56.100 -0.797 0.000 0.984 455 R CB 0.182 29.548 30.300 -1.557 0.000 0.884 455 R HN 0.076 nan 8.270 nan 0.000 0.447 456 F N -0.126 119.684 119.950 -0.233 0.000 2.460 456 F HA 0.321 4.848 4.527 0.000 0.000 0.341 456 F C -0.222 175.518 175.800 -0.100 0.000 1.130 456 F CA -1.189 56.684 58.000 -0.212 0.000 0.962 456 F CB 1.845 40.596 39.000 -0.415 0.000 1.171 456 F HN -0.400 nan 8.300 nan 0.000 0.436 457 V N 4.384 124.385 119.914 0.145 0.000 2.320 457 V HA 0.290 4.410 4.120 0.000 0.000 0.257 457 V C -0.527 175.622 176.094 0.091 0.000 0.996 457 V CA -0.562 61.800 62.300 0.105 0.000 0.928 457 V CB 0.854 32.734 31.823 0.095 0.000 1.169 457 V HN 0.512 nan 8.190 nan 0.000 0.475 458 V N 5.672 125.638 119.914 0.086 0.000 2.370 458 V HA 0.470 4.590 4.120 0.000 0.000 0.279 458 V C -1.685 174.441 176.094 0.053 0.000 1.029 458 V CA -1.399 60.942 62.300 0.069 0.000 0.870 458 V CB 1.863 33.717 31.823 0.052 0.000 0.984 458 V HN 0.535 nan 8.190 nan 0.000 0.451 459 P HA 0.276 nan 4.420 nan 0.000 0.280 459 P C -0.282 177.037 177.300 0.031 0.000 1.272 459 P CA -0.372 62.756 63.100 0.048 0.000 0.819 459 P CB 1.335 33.076 31.700 0.068 0.000 1.122 460 S N -0.324 115.365 115.700 -0.018 0.000 2.592 460 S HA 0.101 4.571 4.470 0.000 0.000 0.271 460 S C 1.029 175.627 174.600 -0.003 0.000 1.326 460 S CA -0.259 57.889 58.200 -0.088 0.000 1.024 460 S CB -0.269 62.755 63.200 -0.293 0.000 0.921 460 S HN 0.342 nan 8.310 nan 0.000 0.527 461 S N 2.581 118.294 115.700 0.021 0.000 2.603 461 S HA 0.127 4.597 4.470 0.000 0.000 0.220 461 S C -0.110 174.580 174.600 0.151 0.000 0.967 461 S CA -0.150 58.105 58.200 0.093 0.000 0.920 461 S CB -0.628 62.620 63.200 0.080 0.000 0.773 461 S HN 0.854 nan 8.310 nan 0.000 0.529 462 H N 1.156 120.243 119.070 0.028 0.000 2.604 462 H HA -0.121 4.435 4.556 0.000 0.000 0.324 462 H C 0.652 175.997 175.328 0.027 0.000 1.068 462 H CA 0.440 56.502 56.048 0.024 0.000 1.091 462 H CB -0.871 28.900 29.762 0.015 0.000 1.611 462 H HN 0.477 nan 8.280 nan 0.000 0.387 463 R N 1.161 121.712 120.500 0.085 0.000 2.339 463 R HA -0.081 4.259 4.340 0.000 0.000 0.199 463 R C 1.951 178.296 176.300 0.076 0.000 1.018 463 R CA 0.949 57.094 56.100 0.075 0.000 1.036 463 R CB 0.214 30.550 30.300 0.061 0.000 0.899 463 R HN 0.611 nan 8.270 nan 0.000 0.473 464 E N 1.158 121.414 120.200 0.092 0.000 2.230 464 E HA -0.064 4.286 4.350 0.000 0.000 0.192 464 E C 0.482 177.130 176.600 0.079 0.000 0.987 464 E CA 0.321 56.773 56.400 0.087 0.000 0.841 464 E CB -0.089 29.670 29.700 0.098 0.000 0.783 464 E HN 0.243 nan 8.360 nan 0.000 0.481 465 L N 1.349 122.624 121.223 0.087 0.000 2.455 465 L HA 0.192 4.532 4.340 0.000 0.000 0.272 465 L C 1.051 177.941 176.870 0.034 0.000 1.174 465 L CA 0.467 55.337 54.840 0.051 0.000 0.869 465 L CB 0.585 42.665 42.059 0.035 0.000 1.130 465 L HN 0.295 nan 8.230 nan 0.000 0.474 466 A N 2.474 125.306 122.820 0.020 0.000 2.979 466 A HA -0.221 4.099 4.320 0.000 0.000 0.260 466 A C 0.604 178.197 177.584 0.016 0.000 1.282 466 A CA 1.744 53.788 52.037 0.012 0.000 0.971 466 A CB -1.446 17.556 19.000 0.004 0.000 1.124 466 A HN 0.879 nan 8.150 nan 0.000 0.826 467 R N -1.709 118.807 120.500 0.027 0.000 3.145 467 R HA 0.690 5.030 4.340 0.000 0.000 0.253 467 R C -0.797 175.528 176.300 0.042 0.000 1.289 467 R CA -0.751 55.367 56.100 0.030 0.000 1.030 467 R CB 0.778 31.099 30.300 0.035 0.000 1.387 467 R HN 0.328 nan 8.270 nan 0.000 0.466 468 E N 0.487 120.717 120.200 0.050 0.000 2.795 468 E HA 0.255 4.605 4.350 0.000 0.000 0.226 468 E C -0.119 176.536 176.600 0.091 0.000 1.088 468 E CA -0.258 56.185 56.400 0.073 0.000 0.812 468 E CB 1.636 31.378 29.700 0.070 0.000 1.328 468 E HN 0.684 nan 8.360 nan 0.000 0.410 469 A N 2.788 125.669 122.820 0.100 0.000 1.892 469 A HA -0.240 4.080 4.320 0.000 0.000 0.218 469 A C 1.742 179.396 177.584 0.116 0.000 1.188 469 A CA 1.310 53.406 52.037 0.098 0.000 0.631 469 A CB -0.450 18.610 19.000 0.101 0.000 0.822 469 A HN 0.609 nan 8.150 nan 0.000 0.447 470 F N 1.504 121.469 119.950 0.025 0.000 2.027 470 F HA -0.175 4.352 4.527 0.000 0.000 0.297 470 F C -0.203 175.616 175.800 0.031 0.000 1.129 470 F CA 2.532 60.547 58.000 0.026 0.000 1.195 470 F CB -0.926 38.087 39.000 0.020 0.000 0.960 470 F HN 0.219 nan 8.300 nan 0.000 0.485 471 P HA -0.185 nan 4.420 nan 0.000 0.222 471 P C 1.323 178.589 177.300 -0.058 0.000 1.147 471 P CA 1.674 64.748 63.100 -0.043 0.000 0.790 471 P CB -0.198 31.535 31.700 0.056 0.000 0.780 472 E N 0.873 121.061 120.200 -0.021 0.000 2.028 472 E HA -0.171 4.179 4.350 0.000 0.000 0.190 472 E C 2.282 178.864 176.600 -0.030 0.000 0.984 472 E CA 0.866 57.268 56.400 0.004 0.000 0.800 472 E CB -0.239 29.478 29.700 0.028 0.000 0.758 472 E HN 0.035 nan 8.360 nan 0.000 0.448 473 K N 0.577 120.931 120.400 -0.077 0.000 2.034 473 K HA -0.252 4.068 4.320 0.000 0.000 0.214 473 K C 1.700 178.233 176.600 -0.112 0.000 1.051 473 K CA 1.929 58.156 56.287 -0.100 0.000 0.931 473 K CB -0.250 32.163 32.500 -0.146 0.000 0.715 473 K HN 0.090 nan 8.250 nan 0.000 0.446 474 N N -0.103 118.474 118.700 -0.206 0.000 2.120 474 N HA -0.102 4.638 4.740 0.000 0.000 0.188 474 N C 1.601 177.143 175.510 0.053 0.000 1.024 474 N CA 1.709 54.675 53.050 -0.141 0.000 0.852 474 N CB -0.276 38.047 38.487 -0.273 0.000 1.003 474 N HN 0.468 nan 8.380 nan 0.000 0.424 475 G N -0.067 108.775 108.800 0.070 0.000 3.651 475 G HA2 0.161 4.121 3.960 0.000 0.000 0.279 475 G HA3 0.161 4.121 3.960 0.000 0.000 0.279 475 G C 0.316 175.383 174.900 0.278 0.000 1.024 475 G CA -0.227 45.000 45.100 0.212 0.000 0.813 475 G HN 0.413 nan 8.290 nan 0.000 0.518 476 C N -0.842 118.539 119.300 0.136 0.000 2.536 476 C HA 0.822 5.282 4.460 0.000 0.000 0.396 476 C C 1.682 176.617 174.990 -0.091 0.000 1.279 476 C CA 0.319 59.369 59.018 0.054 0.000 2.148 476 C CB 0.564 28.316 27.740 0.021 0.000 2.584 476 C HN 1.102 nan 8.230 nan 0.000 0.579 477 G N 1.851 110.559 108.800 -0.153 0.000 2.339 477 G HA2 -0.187 3.773 3.960 0.000 0.000 0.209 477 G HA3 -0.187 3.773 3.960 0.000 0.000 0.209 477 G C -0.089 174.549 174.900 -0.436 0.000 1.015 477 G CA 0.016 44.923 45.100 -0.322 0.000 0.635 477 G HN 0.754 nan 8.290 nan 0.000 0.499 478 F N 3.623 123.358 119.950 -0.358 0.000 2.670 478 F HA 0.359 4.886 4.527 0.000 0.000 0.345 478 F C 1.782 177.144 175.800 -0.730 0.000 1.303 478 F CA 0.910 58.471 58.000 -0.733 0.000 1.172 478 F CB 0.132 38.672 39.000 -0.766 0.000 1.602 478 F HN 0.127 nan 8.300 nan 0.000 0.679 479 T N -1.739 112.574 114.554 -0.402 0.000 4.029 479 T HA 0.010 4.360 4.350 0.000 0.000 0.226 479 T C 1.121 175.784 174.700 -0.060 0.000 0.838 479 T CA -0.201 61.766 62.100 -0.221 0.000 0.907 479 T CB -0.977 67.796 68.868 -0.157 0.000 1.296 479 T HN 0.235 nan 8.240 nan 0.000 0.711 480 F N 1.884 121.869 119.950 0.058 0.000 2.546 480 F HA 0.292 4.819 4.527 0.000 0.000 0.298 480 F C 1.947 177.768 175.800 0.034 0.000 1.120 480 F CA -0.376 57.653 58.000 0.049 0.000 1.456 480 F CB -1.000 38.036 39.000 0.059 0.000 1.088 480 F HN 0.644 nan 8.300 nan 0.000 0.572 481 G N 1.357 110.265 108.800 0.180 0.000 2.638 481 G HA2 -0.227 3.733 3.960 0.000 0.000 0.269 481 G HA3 -0.227 3.733 3.960 0.000 0.000 0.269 481 G C 0.279 175.272 174.900 0.154 0.000 1.141 481 G CA 0.186 45.362 45.100 0.127 0.000 1.081 481 G HN 0.417 nan 8.290 nan 0.000 0.527 482 D N -0.299 120.199 120.400 0.163 0.000 2.363 482 D HA 0.311 4.951 4.640 0.000 0.000 0.226 482 D C 1.975 178.363 176.300 0.146 0.000 1.020 482 D CA 0.638 54.739 54.000 0.167 0.000 0.892 482 D CB -0.467 40.443 40.800 0.183 0.000 0.900 482 D HN 1.674 nan 8.370 nan 0.000 0.531 483 G N -0.493 108.389 108.800 0.136 0.000 2.244 483 G HA2 -0.377 3.583 3.960 0.000 0.000 0.274 483 G HA3 -0.377 3.583 3.960 0.000 0.000 0.274 483 G C 0.855 175.770 174.900 0.025 0.000 1.002 483 G CA 0.632 45.777 45.100 0.076 0.000 0.740 483 G HN 0.501 nan 8.290 nan 0.000 0.516 484 C N -0.541 118.808 119.300 0.082 0.000 3.336 484 C HA 0.389 4.849 4.460 0.000 0.000 0.291 484 C C 1.068 176.052 174.990 -0.010 0.000 1.363 484 C CA -0.964 58.058 59.018 0.007 0.000 1.737 484 C CB -0.606 27.120 27.740 -0.024 0.000 2.274 484 C HN 0.572 nan 8.230 nan 0.000 0.663 485 H N 0.068 119.134 119.070 -0.008 0.000 2.615 485 H HA 0.460 5.016 4.556 0.000 0.000 0.363 485 H C 1.373 176.696 175.328 -0.008 0.000 1.148 485 H CA 1.975 58.022 56.048 -0.001 0.000 1.401 485 H CB 0.313 30.080 29.762 0.008 0.000 1.461 485 H HN 0.352 nan 8.280 nan 0.000 0.588 486 G N 1.093 109.934 108.800 0.069 0.000 2.136 486 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 486 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 486 G C -0.199 174.703 174.900 0.004 0.000 0.989 486 G CA 0.323 45.447 45.100 0.040 0.000 0.682 486 G HN 1.012 nan 8.290 nan 0.000 0.522 487 S N -1.550 114.140 115.700 -0.017 0.000 2.537 487 S HA 0.661 5.131 4.470 0.000 0.000 0.270 487 S C 0.001 174.586 174.600 -0.025 0.000 1.142 487 S CA 0.067 58.256 58.200 -0.018 0.000 0.870 487 S CB 2.186 65.375 63.200 -0.018 0.000 1.112 487 S HN -0.134 nan 8.310 nan 0.000 0.466 488 D N 1.852 122.243 120.400 -0.015 0.000 2.213 488 D HA 0.093 4.733 4.640 0.000 0.000 0.205 488 D C 0.903 177.203 176.300 -0.001 0.000 0.961 488 D CA 1.371 55.363 54.000 -0.013 0.000 0.853 488 D CB -0.281 40.512 40.800 -0.011 0.000 0.967 488 D HN 0.842 nan 8.370 nan 0.000 0.496 489 T N -0.742 113.820 114.554 0.014 0.000 2.870 489 T HA 0.186 4.536 4.350 0.000 0.000 0.300 489 T C 1.042 175.763 174.700 0.036 0.000 0.989 489 T CA -0.398 61.727 62.100 0.040 0.000 1.139 489 T CB 1.733 70.644 68.868 0.072 0.000 0.920 489 T HN -0.098 nan 8.240 nan 0.000 0.537 490 K N 1.376 121.805 120.400 0.047 0.000 2.155 490 K HA 0.069 4.389 4.320 0.000 0.000 0.203 490 K C 0.678 177.290 176.600 0.021 0.000 1.052 490 K CA 0.263 56.564 56.287 0.025 0.000 0.948 490 K CB -0.113 32.405 32.500 0.030 0.000 0.728 490 K HN 0.701 nan 8.250 nan 0.000 0.448 491 F N 3.218 123.162 119.950 -0.010 0.000 2.607 491 F HA -0.084 4.443 4.527 0.000 0.000 0.374 491 F C -0.015 175.775 175.800 -0.017 0.000 1.104 491 F CA 0.051 58.047 58.000 -0.007 0.000 1.296 491 F CB 0.239 39.235 39.000 -0.006 0.000 1.085 491 F HN 0.152 nan 8.300 nan 0.000 0.584 492 N N 4.266 122.156 118.700 -1.351 0.000 2.308 492 N HA 0.281 5.021 4.740 0.000 0.000 0.283 492 N C -0.301 174.630 175.510 -0.965 0.000 1.105 492 N CA -0.995 51.478 53.050 -0.962 0.000 0.840 492 N CB 1.321 39.551 38.487 -0.429 0.000 1.633 492 N HN 0.571 nan 8.380 nan 0.000 0.476 493 L N -0.010 120.866 121.223 -0.580 0.000 2.187 493 L HA -0.047 4.293 4.340 0.000 0.000 0.213 493 L C 0.940 177.858 176.870 0.080 0.000 1.100 493 L CA 1.366 56.086 54.840 -0.200 0.000 0.765 493 L CB -0.461 41.538 42.059 -0.100 0.000 0.904 493 L HN 0.663 nan 8.230 nan 0.000 0.437 494 F N -0.629 119.243 119.950 -0.130 0.000 2.773 494 F HA 0.050 4.577 4.527 0.000 0.000 0.304 494 F C 0.840 176.595 175.800 -0.075 0.000 1.129 494 F CA -0.454 57.503 58.000 -0.073 0.000 1.378 494 F CB -0.064 38.907 39.000 -0.049 0.000 1.095 494 F HN 0.210 nan 8.300 nan 0.000 0.565 495 N N 1.288 120.015 118.700 0.044 0.000 2.708 495 N HA -0.224 4.516 4.740 0.000 0.000 0.255 495 N C -0.630 174.891 175.510 0.020 0.000 1.046 495 N CA 0.661 53.715 53.050 0.007 0.000 0.715 495 N CB -0.950 37.564 38.487 0.046 0.000 0.895 495 N HN 0.244 nan 8.380 nan 0.000 0.545 496 S N 0.193 115.891 115.700 -0.004 0.000 2.810 496 S HA 0.868 5.338 4.470 0.000 0.000 0.315 496 S C -0.651 173.946 174.600 -0.006 0.000 1.138 496 S CA -0.696 57.514 58.200 0.018 0.000 0.889 496 S CB 1.186 64.421 63.200 0.059 0.000 1.236 496 S HN 0.400 nan 8.310 nan 0.000 0.548 497 R N 0.351 120.859 120.500 0.013 0.000 2.740 497 R HA 0.421 4.761 4.340 0.000 0.000 0.273 497 R C -1.090 175.221 176.300 0.019 0.000 0.998 497 R CA -0.858 55.245 56.100 0.005 0.000 0.900 497 R CB 1.495 31.800 30.300 0.008 0.000 1.223 497 R HN 0.557 nan 8.270 nan 0.000 0.466 498 R N 1.683 122.179 120.500 -0.008 0.000 2.489 498 R HA 0.091 4.431 4.340 0.000 0.000 0.287 498 R C 1.149 177.470 176.300 0.035 0.000 1.053 498 R CA 0.161 56.254 56.100 -0.011 0.000 1.036 498 R CB 0.432 30.656 30.300 -0.126 0.000 0.966 498 R HN 0.567 nan 8.270 nan 0.000 0.432 499 I N 1.772 122.408 120.570 0.109 0.000 2.315 499 I HA -0.235 3.935 4.170 0.000 0.000 0.248 499 I C 1.102 177.252 176.117 0.056 0.000 1.117 499 I CA 1.172 62.524 61.300 0.087 0.000 1.404 499 I CB -0.274 37.799 38.000 0.122 0.000 1.071 499 I HN 0.626 nan 8.210 nan 0.000 0.419 500 D N 0.989 121.445 120.400 0.092 0.000 2.690 500 D HA 0.336 4.976 4.640 0.000 0.000 0.236 500 D C 0.094 176.402 176.300 0.014 0.000 1.218 500 D CA -0.050 53.989 54.000 0.065 0.000 0.829 500 D CB 0.018 40.892 40.800 0.122 0.000 1.009 500 D HN 0.191 nan 8.370 nan 0.000 0.482 501 A N -0.282 122.540 122.820 0.003 0.000 2.532 501 A HA 0.678 4.998 4.320 0.000 0.000 0.290 501 A C -1.303 176.288 177.584 0.012 0.000 1.143 501 A CA -0.870 51.167 52.037 -0.001 0.000 0.728 501 A CB 1.254 20.240 19.000 -0.024 0.000 1.317 501 A HN 0.109 nan 8.150 nan 0.000 0.414 502 I N 0.904 121.487 120.570 0.021 0.000 2.355 502 I HA 0.346 4.516 4.170 0.000 0.000 0.288 502 I C -0.300 175.829 176.117 0.019 0.000 0.999 502 I CA 0.195 61.512 61.300 0.028 0.000 1.163 502 I CB 1.536 39.565 38.000 0.048 0.000 1.316 502 I HN 0.725 nan 8.210 nan 0.000 0.454 503 D N 3.422 123.831 120.400 0.015 0.000 2.392 503 D HA 0.092 4.732 4.640 0.000 0.000 0.206 503 D C 0.246 176.555 176.300 0.015 0.000 1.046 503 D CA 0.463 54.471 54.000 0.013 0.000 0.865 503 D CB 0.514 41.320 40.800 0.011 0.000 0.969 503 D HN 0.168 nan 8.370 nan 0.000 0.509 504 V N 2.617 122.541 119.914 0.017 0.000 2.370 504 V HA 0.132 4.252 4.120 0.000 0.000 0.257 504 V C 0.713 176.817 176.094 0.017 0.000 1.064 504 V CA -0.326 61.983 62.300 0.016 0.000 0.975 504 V CB 0.029 31.861 31.823 0.015 0.000 1.067 504 V HN 0.231 nan 8.190 nan 0.000 0.485 505 T N 2.214 116.777 114.554 0.015 0.000 2.918 505 T HA 0.229 4.580 4.350 0.000 0.000 0.302 505 T C 0.447 175.154 174.700 0.012 0.000 1.045 505 T CA -0.317 61.791 62.100 0.014 0.000 1.114 505 T CB 1.262 70.137 68.868 0.012 0.000 0.965 505 T HN 0.574 nan 8.240 nan 0.000 0.540 506 S N 1.384 117.090 115.700 0.010 0.000 2.549 506 S HA 0.188 4.658 4.470 0.000 0.000 0.283 506 S C 0.878 175.481 174.600 0.005 0.000 1.320 506 S CA -0.707 57.497 58.200 0.007 0.000 1.058 506 S CB 0.101 63.303 63.200 0.004 0.000 0.882 506 S HN 0.704 nan 8.310 nan 0.000 0.498 507 K N 2.553 122.955 120.400 0.004 0.000 2.358 507 K HA 0.102 4.422 4.320 0.000 0.000 0.200 507 K C 1.381 177.982 176.600 0.001 0.000 1.030 507 K CA 0.362 56.651 56.287 0.003 0.000 1.097 507 K CB -0.090 32.412 32.500 0.004 0.000 0.862 507 K HN 0.786 nan 8.250 nan 0.000 0.534 508 T N -1.175 113.379 114.554 -0.000 0.000 3.235 508 T HA 0.166 4.516 4.350 0.000 0.000 0.251 508 T C 0.239 174.937 174.700 -0.003 0.000 1.060 508 T CA -0.326 61.773 62.100 -0.002 0.000 0.949 508 T CB 0.029 68.895 68.868 -0.003 0.000 1.020 508 T HN 0.335 nan 8.240 nan 0.000 0.564 509 E N 0.000 120.199 120.200 -0.002 0.000 2.725 509 E HA 0.000 4.350 4.350 0.000 0.000 0.291 509 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 509 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 509 E HN 0.000 nan 8.360 nan 0.000 0.440