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 1y5i_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 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 K N 5.983 126.360 120.400 -0.038 0.000 2.668 2 K HA 0.582 4.902 4.320 0.000 0.000 0.246 2 K C -1.220 175.313 176.600 -0.112 0.000 0.976 2 K CA -0.511 55.740 56.287 -0.060 0.000 0.902 2 K CB 1.762 34.236 32.500 -0.044 0.000 1.172 2 K HN 0.725 nan 8.250 nan 0.000 0.452 3 I N 3.329 123.822 120.570 -0.129 0.000 2.395 3 I HA 0.285 4.455 4.170 0.000 0.000 0.289 3 I C 0.325 176.267 176.117 -0.292 0.000 1.023 3 I CA -0.207 60.973 61.300 -0.200 0.000 1.350 3 I CB 0.793 38.711 38.000 -0.137 0.000 1.409 3 I HN 0.390 nan 8.210 nan 0.000 0.507 4 R N 3.378 123.545 120.500 -0.555 0.000 2.867 4 R HA 0.619 4.959 4.340 0.000 0.000 0.268 4 R C -0.974 175.010 176.300 -0.526 0.000 1.014 4 R CA -0.728 55.037 56.100 -0.559 0.000 0.946 4 R CB 2.436 32.335 30.300 -0.669 0.000 1.208 4 R HN 0.761 nan 8.270 nan 0.000 0.477 5 S N 0.092 115.673 115.700 -0.197 0.000 2.599 5 S HA 0.573 5.043 4.470 0.000 0.000 0.294 5 S C -0.982 173.684 174.600 0.110 0.000 1.094 5 S CA -0.841 57.343 58.200 -0.027 0.000 0.931 5 S CB 2.497 65.675 63.200 -0.035 0.000 1.093 5 S HN 0.610 nan 8.310 nan 0.000 0.488 6 Q N 0.633 120.493 119.800 0.100 0.000 2.426 6 Q HA 0.506 4.846 4.340 0.000 0.000 0.278 6 Q C -2.143 173.831 176.000 -0.044 0.000 1.007 6 Q CA -0.832 54.991 55.803 0.034 0.000 0.850 6 Q CB 2.102 30.865 28.738 0.041 0.000 1.427 6 Q HN 0.677 nan 8.270 nan 0.000 0.391 7 V N 3.121 122.995 119.914 -0.067 0.000 2.372 7 V HA 0.487 4.607 4.120 0.000 0.000 0.261 7 V C 0.711 176.744 176.094 -0.103 0.000 1.055 7 V CA 0.276 62.569 62.300 -0.011 0.000 0.930 7 V CB 0.429 32.339 31.823 0.146 0.000 1.031 7 V HN 0.758 nan 8.190 nan 0.000 0.479 8 G N 4.274 113.011 108.800 -0.104 0.000 2.547 8 G HA2 0.640 4.600 3.960 0.000 0.000 0.291 8 G HA3 0.640 4.600 3.960 0.000 0.000 0.291 8 G C -0.694 174.230 174.900 0.040 0.000 1.211 8 G CA -0.631 44.389 45.100 -0.133 0.000 0.950 8 G HN 0.597 nan 8.290 nan 0.000 0.504 9 M N 0.439 120.081 119.600 0.070 0.000 2.457 9 M HA 0.605 5.085 4.480 0.000 0.000 0.300 9 M C -1.686 174.667 176.300 0.089 0.000 1.141 9 M CA -0.700 54.692 55.300 0.154 0.000 0.901 9 M CB 2.376 35.130 32.600 0.256 0.000 1.687 9 M HN 0.279 nan 8.290 nan 0.000 0.449 10 V N 5.034 125.025 119.914 0.128 0.000 2.540 10 V HA 0.526 4.646 4.120 0.000 0.000 0.302 10 V C -1.103 175.069 176.094 0.130 0.000 1.035 10 V CA -0.686 61.680 62.300 0.110 0.000 0.873 10 V CB 2.053 33.949 31.823 0.121 0.000 0.992 10 V HN 0.748 nan 8.190 nan 0.000 0.428 11 L N 4.343 125.544 121.223 -0.036 0.000 2.305 11 L HA 0.502 4.842 4.340 0.000 0.000 0.284 11 L C 0.202 177.169 176.870 0.162 0.000 1.013 11 L CA -0.183 54.678 54.840 0.036 0.000 0.819 11 L CB 1.433 43.413 42.059 -0.131 0.000 1.227 11 L HN 0.552 nan 8.230 nan 0.000 0.417 12 N N 3.562 122.405 118.700 0.238 0.000 2.482 12 N HA 0.168 4.908 4.740 0.000 0.000 0.242 12 N C 0.783 176.423 175.510 0.218 0.000 1.100 12 N CA 0.034 53.219 53.050 0.226 0.000 0.946 12 N CB 0.545 39.182 38.487 0.250 0.000 1.227 12 N HN 0.628 nan 8.380 nan 0.000 0.508 13 L N 1.320 122.687 121.223 0.241 0.000 2.265 13 L HA -0.127 4.213 4.340 0.000 0.000 0.215 13 L C 1.496 178.475 176.870 0.181 0.000 1.117 13 L CA 0.896 55.877 54.840 0.234 0.000 0.782 13 L CB -0.226 41.973 42.059 0.235 0.000 0.914 13 L HN 0.477 nan 8.230 nan 0.000 0.441 14 D N 0.446 120.937 120.400 0.151 0.000 2.219 14 D HA -0.169 4.471 4.640 0.000 0.000 0.205 14 D C 1.947 178.325 176.300 0.129 0.000 0.970 14 D CA 1.210 55.284 54.000 0.122 0.000 0.851 14 D CB 0.209 41.069 40.800 0.100 0.000 0.943 14 D HN 0.145 nan 8.370 nan 0.000 0.488 15 K N -0.804 119.682 120.400 0.143 0.000 2.358 15 K HA 0.145 4.465 4.320 0.000 0.000 0.197 15 K C -0.033 176.647 176.600 0.133 0.000 1.025 15 K CA -0.307 56.057 56.287 0.129 0.000 1.104 15 K CB 0.409 32.985 32.500 0.125 0.000 0.855 15 K HN 0.120 nan 8.250 nan 0.000 0.531 16 C N 2.320 121.719 119.300 0.166 0.000 2.648 16 C HA 0.143 4.603 4.460 0.000 0.000 0.415 16 C C 1.588 176.681 174.990 0.172 0.000 1.366 16 C CA -0.572 58.543 59.018 0.163 0.000 1.756 16 C CB -0.828 27.041 27.740 0.216 0.000 2.549 16 C HN 0.525 nan 8.230 nan 0.000 0.597 17 I N 3.811 124.413 120.570 0.054 0.000 3.914 17 I HA 0.342 4.512 4.170 0.000 0.000 0.333 17 I C 1.351 177.280 176.117 -0.313 0.000 1.449 17 I CA 0.384 61.683 61.300 -0.000 0.000 1.135 17 I CB -0.804 37.203 38.000 0.012 0.000 1.073 17 I HN 0.850 nan 8.210 nan 0.000 0.401 18 G N 2.648 111.093 108.800 -0.592 0.000 2.390 18 G HA2 -0.355 3.605 3.960 0.000 0.000 0.299 18 G HA3 -0.355 3.605 3.960 0.000 0.000 0.299 18 G C 0.826 175.462 174.900 -0.440 0.000 1.002 18 G CA 0.581 45.038 45.100 -1.073 0.000 0.979 18 G HN 0.874 nan 8.290 nan 0.000 0.513 19 C N -3.196 115.987 119.300 -0.195 0.000 2.563 19 C HA 0.334 4.794 4.460 0.000 0.000 0.268 19 C C 1.705 176.778 174.990 0.138 0.000 1.365 19 C CA 0.778 59.788 59.018 -0.014 0.000 1.754 19 C CB -0.779 26.948 27.740 -0.021 0.000 1.932 19 C HN 0.866 nan 8.230 nan 0.000 0.536 20 H N -0.260 118.763 119.070 -0.077 0.000 3.415 20 H HA -0.189 4.367 4.556 0.000 0.000 0.213 20 H C 1.387 176.722 175.328 0.012 0.000 1.091 20 H CA 1.296 57.325 56.048 -0.030 0.000 1.182 20 H CB -2.099 27.623 29.762 -0.066 0.000 1.160 20 H HN 0.603 nan 8.280 nan 0.000 0.319 21 T N 0.373 114.977 114.554 0.083 0.000 2.720 21 T HA -0.238 4.112 4.350 0.000 0.000 0.268 21 T C 2.389 177.133 174.700 0.074 0.000 1.037 21 T CA 2.002 64.144 62.100 0.069 0.000 1.144 21 T CB -0.679 68.213 68.868 0.040 0.000 0.864 21 T HN 0.782 nan 8.240 nan 0.000 0.444 22 C N 1.659 120.997 119.300 0.063 0.000 2.403 22 C HA -0.092 4.368 4.460 0.000 0.000 0.277 22 C C 2.949 178.011 174.990 0.121 0.000 1.248 22 C CA 0.690 59.751 59.018 0.072 0.000 1.762 22 C CB -1.641 26.136 27.740 0.061 0.000 2.014 22 C HN 0.407 nan 8.230 nan 0.000 0.486 23 S N 1.241 117.039 115.700 0.163 0.000 2.371 23 S HA -0.064 4.406 4.470 0.000 0.000 0.224 23 S C 1.980 176.771 174.600 0.318 0.000 1.029 23 S CA 1.514 59.888 58.200 0.289 0.000 0.978 23 S CB -0.376 63.025 63.200 0.336 0.000 0.833 23 S HN 0.603 nan 8.310 nan 0.000 0.466 24 V N 2.451 122.510 119.914 0.242 0.000 2.358 24 V HA -0.160 3.961 4.120 0.000 0.000 0.246 24 V C 2.899 179.025 176.094 0.053 0.000 1.047 24 V CA 2.029 64.437 62.300 0.180 0.000 1.035 24 V CB -1.528 30.371 31.823 0.128 0.000 0.658 24 V HN 0.738 nan 8.190 nan 0.000 0.452 25 T N -2.467 112.109 114.554 0.036 0.000 2.777 25 T HA -0.277 4.073 4.350 0.000 0.000 0.266 25 T C 2.026 176.690 174.700 -0.059 0.000 1.040 25 T CA 1.574 63.657 62.100 -0.029 0.000 1.141 25 T CB -1.141 67.711 68.868 -0.025 0.000 0.868 25 T HN 0.475 nan 8.240 nan 0.000 0.444 26 C N 1.916 121.231 119.300 0.025 0.000 2.413 26 C HA -0.031 4.429 4.460 0.000 0.000 0.276 26 C C 2.808 177.761 174.990 -0.061 0.000 1.236 26 C CA 1.692 60.765 59.018 0.093 0.000 1.735 26 C CB -1.129 26.734 27.740 0.205 0.000 2.031 26 C HN 0.691 nan 8.230 nan 0.000 0.474 27 K N 1.545 121.845 120.400 -0.166 0.000 2.032 27 K HA -0.134 4.186 4.320 0.000 0.000 0.209 27 K C 1.780 178.186 176.600 -0.323 0.000 1.048 27 K CA 2.342 58.392 56.287 -0.395 0.000 0.927 27 K CB -0.730 31.416 32.500 -0.590 0.000 0.712 27 K HN 0.547 nan 8.250 nan 0.000 0.441 28 N N -0.050 118.508 118.700 -0.237 0.000 2.120 28 N HA -0.124 4.616 4.740 0.000 0.000 0.188 28 N C 1.720 177.043 175.510 -0.312 0.000 1.024 28 N CA 1.596 54.507 53.050 -0.231 0.000 0.852 28 N CB -0.281 38.101 38.487 -0.175 0.000 1.003 28 N HN 0.088 nan 8.380 nan 0.000 0.424 29 V N -0.999 118.664 119.914 -0.419 0.000 2.302 29 V HA -0.114 4.006 4.120 0.000 0.000 0.243 29 V C 1.597 177.274 176.094 -0.695 0.000 1.036 29 V CA 1.340 63.215 62.300 -0.708 0.000 1.020 29 V CB -0.487 30.645 31.823 -1.152 0.000 0.657 29 V HN 0.348 nan 8.190 nan 0.000 0.453 30 W N 0.094 121.268 121.300 -0.210 0.000 2.808 30 W HA 0.130 4.790 4.660 0.000 0.000 0.266 30 W C 1.493 177.779 176.519 -0.388 0.000 1.247 30 W CA 0.788 57.995 57.345 -0.231 0.000 1.440 30 W CB 0.055 29.441 29.460 -0.123 0.000 1.040 30 W HN 0.280 nan 8.180 nan 0.000 0.606 31 T N -4.458 109.899 114.554 -0.329 0.000 3.487 31 T HA 0.261 4.611 4.350 0.000 0.000 0.287 31 T C 0.519 174.956 174.700 -0.437 0.000 1.004 31 T CA -0.316 61.479 62.100 -0.508 0.000 0.977 31 T CB -0.009 68.316 68.868 -0.906 0.000 1.180 31 T HN -0.221 nan 8.240 nan 0.000 0.490 32 S N 1.220 116.732 115.700 -0.314 0.000 2.605 32 S HA 0.254 4.724 4.470 0.000 0.000 0.217 32 S C 0.872 175.352 174.600 -0.199 0.000 0.958 32 S CA -0.523 57.523 58.200 -0.258 0.000 0.919 32 S CB 0.048 63.120 63.200 -0.214 0.000 0.780 32 S HN 0.528 nan 8.310 nan 0.000 0.507 33 R N 2.091 122.463 120.500 -0.213 0.000 2.531 33 R HA 0.249 4.589 4.340 0.000 0.000 0.273 33 R C 0.323 176.495 176.300 -0.213 0.000 1.070 33 R CA -0.345 55.640 56.100 -0.190 0.000 1.112 33 R CB 0.594 30.778 30.300 -0.194 0.000 1.049 33 R HN 0.307 nan 8.270 nan 0.000 0.508 34 E N 0.502 120.582 120.200 -0.201 0.000 2.414 34 E HA 0.061 4.411 4.350 0.000 0.000 0.263 34 E C 0.495 176.757 176.600 -0.564 0.000 1.000 34 E CA 0.939 57.191 56.400 -0.247 0.000 0.914 34 E CB 0.400 29.996 29.700 -0.174 0.000 0.948 34 E HN 0.740 nan 8.360 nan 0.000 0.444 35 G N 2.475 110.733 108.800 -0.903 0.000 2.339 35 G HA2 -0.291 3.669 3.960 0.000 0.000 0.209 35 G HA3 -0.291 3.669 3.960 0.000 0.000 0.209 35 G C 0.565 175.098 174.900 -0.611 0.000 1.015 35 G CA 0.124 44.378 45.100 -1.411 0.000 0.635 35 G HN 1.066 nan 8.290 nan 0.000 0.499 36 V N -0.797 118.916 119.914 -0.335 0.000 3.166 36 V HA 0.466 4.586 4.120 0.000 0.000 0.332 36 V C 1.813 177.707 176.094 -0.334 0.000 1.434 36 V CA 1.035 63.156 62.300 -0.298 0.000 1.121 36 V CB 0.735 32.342 31.823 -0.361 0.000 1.062 36 V HN 0.444 nan 8.190 nan 0.000 0.489 37 E N 2.429 122.552 120.200 -0.128 0.000 2.153 37 E HA -0.274 4.076 4.350 0.000 0.000 0.194 37 E C 1.830 178.378 176.600 -0.086 0.000 0.988 37 E CA 2.209 58.532 56.400 -0.129 0.000 0.811 37 E CB -0.820 28.891 29.700 0.018 0.000 0.746 37 E HN 0.896 nan 8.360 nan 0.000 0.466 38 Y N 0.727 120.996 120.300 -0.052 0.000 2.546 38 Y HA 0.545 5.095 4.550 0.000 0.000 0.287 38 Y C 0.921 176.947 175.900 0.209 0.000 1.158 38 Y CA -0.079 58.043 58.100 0.037 0.000 1.307 38 Y CB -0.038 38.306 38.460 -0.193 0.000 1.036 38 Y HN 0.050 nan 8.280 nan 0.000 0.532 39 A N 0.730 122.967 122.820 -0.971 0.000 2.309 39 A HA 0.391 4.711 4.320 0.000 0.000 0.290 39 A C -1.641 175.353 177.584 -0.984 0.000 1.206 39 A CA -0.444 50.899 52.037 -1.157 0.000 0.850 39 A CB -0.320 17.982 19.000 -1.165 0.000 1.118 39 A HN 0.518 nan 8.150 nan 0.000 0.523 40 W N 3.717 124.680 121.300 -0.561 0.000 2.394 40 W HA 0.439 5.099 4.660 0.000 0.000 0.312 40 W C 0.531 177.053 176.519 0.005 0.000 0.981 40 W CA -0.732 56.471 57.345 -0.236 0.000 1.519 40 W CB 0.256 29.623 29.460 -0.156 0.000 1.304 40 W HN 0.817 nan 8.180 nan 0.000 0.412 41 F N 1.098 121.026 119.950 -0.036 0.000 2.120 41 F HA -0.268 4.259 4.527 0.000 0.000 0.300 41 F C 1.357 177.301 175.800 0.240 0.000 1.095 41 F CA 0.816 58.908 58.000 0.153 0.000 1.249 41 F CB -0.107 38.944 39.000 0.085 0.000 0.995 41 F HN 0.174 nan 8.300 nan 0.000 0.480 42 N N 0.792 119.744 118.700 0.421 0.000 2.408 42 N HA 0.146 4.886 4.740 0.000 0.000 0.280 42 N C -1.243 174.473 175.510 0.344 0.000 1.002 42 N CA -0.634 52.612 53.050 0.328 0.000 0.907 42 N CB 0.675 39.314 38.487 0.253 0.000 1.161 42 N HN 0.086 nan 8.380 nan 0.000 0.488 43 N N 1.908 120.783 118.700 0.291 0.000 2.329 43 N HA 0.372 5.112 4.740 0.000 0.000 0.282 43 N C -1.897 173.692 175.510 0.131 0.000 1.198 43 N CA -0.582 52.594 53.050 0.210 0.000 0.790 43 N CB 1.662 40.286 38.487 0.228 0.000 1.579 43 N HN 0.146 nan 8.380 nan 0.000 0.475 44 V N 0.616 120.536 119.914 0.012 0.000 2.495 44 V HA 0.449 4.569 4.120 0.000 0.000 0.298 44 V C -0.300 175.865 176.094 0.120 0.000 1.031 44 V CA -0.638 61.623 62.300 -0.066 0.000 0.871 44 V CB 1.378 32.833 31.823 -0.614 0.000 0.988 44 V HN 0.691 nan 8.190 nan 0.000 0.432 45 E N 1.780 122.113 120.200 0.220 0.000 2.199 45 E HA 0.523 4.873 4.350 0.000 0.000 0.269 45 E C -0.853 175.931 176.600 0.307 0.000 0.899 45 E CA -0.676 55.900 56.400 0.293 0.000 0.772 45 E CB 2.178 32.092 29.700 0.356 0.000 1.155 45 E HN 0.620 nan 8.360 nan 0.000 0.408 46 T N 3.227 117.956 114.554 0.291 0.000 2.806 46 T HA 0.260 4.610 4.350 0.000 0.000 0.290 46 T C -0.196 174.567 174.700 0.104 0.000 0.966 46 T CA -0.632 61.593 62.100 0.209 0.000 1.060 46 T CB 0.546 69.530 68.868 0.194 0.000 0.927 46 T HN 0.053 nan 8.240 nan 0.000 0.485 47 K N 3.472 123.878 120.400 0.011 0.000 2.207 47 K HA 0.487 4.807 4.320 0.000 0.000 0.255 47 K C -2.683 173.782 176.600 -0.225 0.000 0.941 47 K CA -2.725 53.553 56.287 -0.015 0.000 0.825 47 K CB 1.557 34.113 32.500 0.093 0.000 1.119 47 K HN 0.260 nan 8.250 nan 0.000 0.430 48 P HA 0.301 nan 4.420 nan 0.000 0.271 48 P C -0.338 176.959 177.300 -0.006 0.000 1.218 48 P CA -0.129 62.880 63.100 -0.151 0.000 0.780 48 P CB 0.768 32.400 31.700 -0.114 0.000 0.901 49 G N 0.920 109.763 108.800 0.073 0.000 2.368 49 G HA2 0.124 4.084 3.960 0.000 0.000 0.293 49 G HA3 0.124 4.084 3.960 0.000 0.000 0.293 49 G C -0.460 174.514 174.900 0.123 0.000 1.467 49 G CA -0.463 44.701 45.100 0.107 0.000 0.804 49 G HN 0.358 nan 8.290 nan 0.000 0.535 50 Q N -0.599 119.287 119.800 0.143 0.000 2.396 50 Q HA 0.364 4.704 4.340 0.000 0.000 0.209 50 Q C 1.427 177.567 176.000 0.233 0.000 0.906 50 Q CA 0.640 56.518 55.803 0.126 0.000 0.927 50 Q CB 0.830 29.640 28.738 0.119 0.000 1.069 50 Q HN 1.706 nan 8.270 nan 0.000 0.523 51 G N 1.806 110.811 108.800 0.342 0.000 2.632 51 G HA2 -0.295 3.665 3.960 0.000 0.000 0.224 51 G HA3 -0.295 3.665 3.960 0.000 0.000 0.224 51 G C -1.080 174.174 174.900 0.591 0.000 1.341 51 G CA -0.266 45.159 45.100 0.543 0.000 0.880 51 G HN 0.259 nan 8.290 nan 0.000 0.566 52 F N 2.967 123.183 119.950 0.444 0.000 2.612 52 F HA 0.652 5.179 4.527 0.000 0.000 0.332 52 F C -2.055 173.885 175.800 0.234 0.000 1.167 52 F CA -1.971 56.227 58.000 0.329 0.000 0.970 52 F CB 2.201 41.387 39.000 0.310 0.000 1.234 52 F HN 0.526 nan 8.300 nan 0.000 0.453 53 P HA 0.095 nan 4.420 nan 0.000 0.272 53 P C -0.529 176.832 177.300 0.102 0.000 1.240 53 P CA -0.156 62.716 63.100 -0.381 0.000 0.791 53 P CB 0.646 31.784 31.700 -0.936 0.000 0.978 54 T N 1.651 116.296 114.554 0.151 0.000 2.831 54 T HA -0.026 4.324 4.350 0.000 0.000 0.291 54 T C 0.542 175.412 174.700 0.285 0.000 0.981 54 T CA 1.060 63.300 62.100 0.232 0.000 1.174 54 T CB -0.933 68.038 68.868 0.172 0.000 0.929 54 T HN 0.637 nan 8.240 nan 0.000 0.532 55 D N 1.381 121.913 120.400 0.220 0.000 2.907 55 D HA -0.141 4.499 4.640 0.000 0.000 0.226 55 D C 1.047 177.469 176.300 0.205 0.000 1.141 55 D CA 0.830 54.908 54.000 0.132 0.000 0.779 55 D CB -0.983 39.888 40.800 0.118 0.000 1.095 55 D HN 0.859 nan 8.370 nan 0.000 0.430 56 W N -0.182 121.167 121.300 0.080 0.000 2.364 56 W HA -0.095 4.565 4.660 0.000 0.000 0.281 56 W C 1.288 177.758 176.519 -0.081 0.000 1.219 56 W CA 1.097 58.345 57.345 -0.162 0.000 1.220 56 W CB -0.872 28.459 29.460 -0.215 0.000 1.127 56 W HN 0.234 nan 8.180 nan 0.000 0.556 57 E N 0.774 120.507 120.200 -0.778 0.000 2.418 57 E HA -0.137 4.213 4.350 0.000 0.000 0.197 57 E C 0.669 177.077 176.600 -0.321 0.000 1.026 57 E CA 0.210 56.164 56.400 -0.742 0.000 0.862 57 E CB -0.336 28.795 29.700 -0.948 0.000 0.799 57 E HN -0.001 nan 8.360 nan 0.000 0.518 58 N N 1.640 120.252 118.700 -0.146 0.000 2.508 58 N HA -0.044 4.697 4.740 0.000 0.000 0.253 58 N C 0.461 175.942 175.510 -0.048 0.000 1.145 58 N CA 0.134 53.137 53.050 -0.079 0.000 0.973 58 N CB 0.516 38.972 38.487 -0.052 0.000 1.305 58 N HN 0.006 nan 8.380 nan 0.000 0.506 59 Q N 1.647 121.373 119.800 -0.123 0.000 2.369 59 Q HA -0.051 4.289 4.340 0.000 0.000 0.206 59 Q C 0.798 176.721 176.000 -0.130 0.000 0.963 59 Q CA 0.829 56.541 55.803 -0.151 0.000 0.894 59 Q CB 0.242 28.838 28.738 -0.236 0.000 0.965 59 Q HN 0.556 nan 8.270 nan 0.000 0.475 60 E N 0.910 121.043 120.200 -0.111 0.000 2.150 60 E HA -0.148 4.202 4.350 0.000 0.000 0.193 60 E C 1.802 178.318 176.600 -0.139 0.000 0.985 60 E CA 1.206 57.539 56.400 -0.111 0.000 0.814 60 E CB -0.011 29.639 29.700 -0.084 0.000 0.752 60 E HN 0.366 nan 8.360 nan 0.000 0.466 61 K N -0.788 119.513 120.400 -0.165 0.000 2.067 61 K HA -0.041 4.279 4.320 0.000 0.000 0.203 61 K C 1.523 177.945 176.600 -0.297 0.000 1.048 61 K CA 0.846 56.978 56.287 -0.259 0.000 0.954 61 K CB -0.148 32.124 32.500 -0.380 0.000 0.737 61 K HN 0.158 nan 8.250 nan 0.000 0.444 62 Y N 0.951 121.169 120.300 -0.137 0.000 2.517 62 Y HA 0.125 4.675 4.550 0.000 0.000 0.281 62 Y C -0.020 175.739 175.900 -0.235 0.000 1.125 62 Y CA -0.026 57.989 58.100 -0.141 0.000 1.283 62 Y CB 0.712 39.101 38.460 -0.119 0.000 1.042 62 Y HN -0.040 nan 8.280 nan 0.000 0.547 63 K N 0.036 120.339 120.400 -0.161 0.000 3.117 63 K HA -0.147 4.173 4.320 0.000 0.000 0.269 63 K C 0.060 176.513 176.600 -0.245 0.000 1.098 63 K CA 0.761 56.875 56.287 -0.289 0.000 0.785 63 K CB -2.133 30.007 32.500 -0.600 0.000 1.242 63 K HN 0.469 nan 8.250 nan 0.000 0.491 64 G N -0.566 108.088 108.800 -0.242 0.000 2.477 64 G HA2 0.660 4.620 3.960 0.000 0.000 0.304 64 G HA3 0.660 4.620 3.960 0.000 0.000 0.304 64 G C 0.719 175.408 174.900 -0.353 0.000 1.175 64 G CA 0.735 45.655 45.100 -0.301 0.000 0.907 64 G HN 0.798 nan 8.290 nan 0.000 0.509 65 G N -0.957 107.638 108.800 -0.343 0.000 2.632 65 G HA2 -0.106 3.854 3.960 0.000 0.000 0.224 65 G HA3 -0.106 3.854 3.960 0.000 0.000 0.224 65 G C -0.544 174.195 174.900 -0.269 0.000 1.341 65 G CA 0.006 44.956 45.100 -0.251 0.000 0.880 65 G HN 0.862 nan 8.290 nan 0.000 0.566 66 W N -0.148 121.145 121.300 -0.012 0.000 2.647 66 W HA 0.734 5.394 4.660 0.000 0.000 0.353 66 W C 0.736 177.255 176.519 0.001 0.000 1.080 66 W CA -0.514 56.832 57.345 0.001 0.000 1.208 66 W CB 1.214 30.691 29.460 0.028 0.000 1.396 66 W HN 0.661 nan 8.180 nan 0.000 0.573 67 I N -0.394 120.339 120.570 0.272 0.000 2.740 67 I HA 0.657 4.827 4.170 0.000 0.000 0.303 67 I C -0.543 175.667 176.117 0.155 0.000 1.044 67 I CA -1.610 59.783 61.300 0.156 0.000 1.064 67 I CB 2.143 40.190 38.000 0.079 0.000 1.249 67 I HN 0.413 nan 8.210 nan 0.000 0.433 68 R N 3.935 124.491 120.500 0.094 0.000 2.265 68 R HA 0.440 4.780 4.340 0.000 0.000 0.328 68 R C -0.668 175.660 176.300 0.047 0.000 0.969 68 R CA -0.578 55.559 56.100 0.061 0.000 0.832 68 R CB 1.096 31.416 30.300 0.034 0.000 1.139 68 R HN 0.726 nan 8.270 nan 0.000 0.457 69 K N 2.970 123.398 120.400 0.046 0.000 2.149 69 K HA 0.095 4.415 4.320 0.000 0.000 0.245 69 K C 1.393 178.006 176.600 0.021 0.000 1.024 69 K CA -0.191 56.116 56.287 0.033 0.000 0.899 69 K CB 0.648 33.169 32.500 0.035 0.000 1.038 69 K HN 0.550 nan 8.250 nan 0.000 0.496 70 I N 1.394 121.974 120.570 0.016 0.000 2.335 70 I HA -0.308 3.862 4.170 0.000 0.000 0.251 70 I C 1.682 177.804 176.117 0.009 0.000 1.129 70 I CA 1.136 62.442 61.300 0.011 0.000 1.402 70 I CB -0.447 37.559 38.000 0.009 0.000 1.069 70 I HN 0.638 nan 8.210 nan 0.000 0.424 71 N N 1.431 120.137 118.700 0.010 0.000 2.521 71 N HA -0.025 4.715 4.740 0.000 0.000 0.188 71 N C 1.345 176.858 175.510 0.006 0.000 1.146 71 N CA 1.009 54.063 53.050 0.008 0.000 0.893 71 N CB -0.057 38.435 38.487 0.009 0.000 0.975 71 N HN 0.413 nan 8.380 nan 0.000 0.451 72 G N -0.742 108.062 108.800 0.007 0.000 2.199 72 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 72 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 72 G C -0.092 174.807 174.900 -0.001 0.000 0.982 72 G CA 0.231 45.331 45.100 0.001 0.000 0.632 72 G HN 0.383 nan 8.290 nan 0.000 0.529 73 K N 0.099 120.505 120.400 0.009 0.000 2.118 73 K HA 0.597 4.917 4.320 0.000 0.000 0.264 73 K C 0.329 176.949 176.600 0.033 0.000 1.000 73 K CA -0.798 55.496 56.287 0.013 0.000 0.929 73 K CB 1.236 33.750 32.500 0.024 0.000 1.021 73 K HN 0.098 nan 8.250 nan 0.000 0.463 74 L N 1.821 123.059 121.223 0.026 0.000 2.350 74 L HA 0.311 4.651 4.340 0.000 0.000 0.275 74 L C 0.226 177.255 176.870 0.264 0.000 1.099 74 L CA 0.300 55.193 54.840 0.088 0.000 0.808 74 L CB 0.648 42.614 42.059 -0.156 0.000 1.149 74 L HN 0.570 nan 8.230 nan 0.000 0.442 75 Q N 3.916 123.952 119.800 0.394 0.000 2.309 75 Q HA 0.475 4.815 4.340 0.000 0.000 0.273 75 Q C -2.693 173.452 176.000 0.241 0.000 1.040 75 Q CA -1.758 54.231 55.803 0.311 0.000 0.834 75 Q CB 2.859 31.680 28.738 0.138 0.000 1.345 75 Q HN 0.297 nan 8.270 nan 0.000 0.414 76 P HA 0.031 nan 4.420 nan 0.000 0.268 76 P C -0.220 176.977 177.300 -0.172 0.000 1.205 76 P CA 0.109 62.976 63.100 -0.388 0.000 0.771 76 P CB 0.554 31.961 31.700 -0.488 0.000 0.858 77 R N 3.217 123.609 120.500 -0.180 0.000 2.127 77 R HA -0.134 4.206 4.340 0.000 0.000 0.238 77 R C 1.548 177.756 176.300 -0.153 0.000 1.134 77 R CA 1.689 57.711 56.100 -0.130 0.000 0.975 77 R CB -0.393 29.818 30.300 -0.148 0.000 0.865 77 R HN 0.461 nan 8.270 nan 0.000 0.447 78 M N -0.393 119.097 119.600 -0.182 0.000 2.460 78 M HA 0.109 4.589 4.480 0.000 0.000 0.263 78 M C 0.750 177.015 176.300 -0.058 0.000 1.071 78 M CA 0.977 56.197 55.300 -0.134 0.000 1.096 78 M CB 0.290 32.834 32.600 -0.092 0.000 1.408 78 M HN 0.348 nan 8.290 nan 0.000 0.463 79 G N 0.830 109.585 108.800 -0.075 0.000 2.334 79 G HA2 -0.037 3.923 3.960 0.000 0.000 0.566 79 G HA3 -0.037 3.923 3.960 0.000 0.000 0.566 79 G C -1.116 173.755 174.900 -0.047 0.000 1.413 79 G CA -0.780 44.294 45.100 -0.043 0.000 0.993 79 G HN 0.394 nan 8.290 nan 0.000 0.642 80 N N -0.228 118.459 118.700 -0.023 0.000 2.285 80 N HA 0.257 4.997 4.740 0.000 0.000 0.262 80 N C 1.564 177.056 175.510 -0.029 0.000 1.299 80 N CA 0.216 53.260 53.050 -0.011 0.000 0.930 80 N CB 0.263 38.754 38.487 0.007 0.000 1.157 80 N HN 0.735 nan 8.380 nan 0.000 0.532 81 R N -1.088 119.400 120.500 -0.020 0.000 2.083 81 R HA -0.109 4.231 4.340 0.000 0.000 0.237 81 R C 2.045 178.310 176.300 -0.058 0.000 1.137 81 R CA 2.061 58.139 56.100 -0.037 0.000 0.951 81 R CB -0.859 29.428 30.300 -0.021 0.000 0.851 81 R HN 0.720 nan 8.270 nan 0.000 0.434 82 A N 0.923 123.714 122.820 -0.048 0.000 1.898 82 A HA -0.124 4.196 4.320 0.000 0.000 0.216 82 A C 2.199 179.742 177.584 -0.069 0.000 1.181 82 A CA 1.242 53.243 52.037 -0.059 0.000 0.620 82 A CB -0.396 18.579 19.000 -0.040 0.000 0.819 82 A HN 0.179 nan 8.150 nan 0.000 0.442 83 M N -0.888 118.681 119.600 -0.052 0.000 2.108 83 M HA -0.127 4.353 4.480 0.000 0.000 0.261 83 M C 2.252 178.509 176.300 -0.071 0.000 1.066 83 M CA 1.658 56.929 55.300 -0.050 0.000 1.107 83 M CB -0.439 32.144 32.600 -0.029 0.000 1.356 83 M HN 0.516 nan 8.290 nan 0.000 0.406 84 L N 0.090 121.266 121.223 -0.079 0.000 2.017 84 L HA -0.228 4.112 4.340 0.000 0.000 0.208 84 L C 2.232 179.006 176.870 -0.159 0.000 1.073 84 L CA 1.144 55.925 54.840 -0.098 0.000 0.745 84 L CB -0.202 41.801 42.059 -0.093 0.000 0.894 84 L HN 0.208 nan 8.230 nan 0.000 0.432 85 L N 0.177 121.291 121.223 -0.182 0.000 2.083 85 L HA -0.118 4.222 4.340 0.000 0.000 0.209 85 L C 2.513 179.190 176.870 -0.322 0.000 1.083 85 L CA 1.956 56.633 54.840 -0.272 0.000 0.752 85 L CB -1.771 40.150 42.059 -0.230 0.000 0.899 85 L HN 0.354 nan 8.230 nan 0.000 0.433 86 G N -1.391 107.277 108.800 -0.219 0.000 2.535 86 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 86 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 86 G C 1.564 176.334 174.900 -0.215 0.000 1.122 86 G CA 0.369 45.350 45.100 -0.198 0.000 0.769 86 G HN 0.387 nan 8.290 nan 0.000 0.549 87 K N -0.525 119.742 120.400 -0.221 0.000 2.358 87 K HA 0.347 4.667 4.320 0.000 0.000 0.197 87 K C 1.709 178.168 176.600 -0.235 0.000 1.025 87 K CA -0.404 55.770 56.287 -0.188 0.000 1.104 87 K CB 0.359 32.773 32.500 -0.143 0.000 0.855 87 K HN 0.265 nan 8.250 nan 0.000 0.531 88 I N 0.660 120.992 120.570 -0.398 0.000 2.567 88 I HA -0.229 3.941 4.170 0.000 0.000 0.257 88 I C 0.957 176.905 176.117 -0.283 0.000 1.184 88 I CA 1.178 62.236 61.300 -0.404 0.000 1.451 88 I CB 0.133 37.767 38.000 -0.610 0.000 1.089 88 I HN 0.047 nan 8.210 nan 0.000 0.441 89 F N 1.340 121.259 119.950 -0.053 0.000 2.456 89 F HA 0.216 4.743 4.527 0.000 0.000 0.298 89 F C 1.095 176.887 175.800 -0.014 0.000 1.104 89 F CA 0.377 58.366 58.000 -0.019 0.000 1.435 89 F CB -0.488 38.497 39.000 -0.025 0.000 1.078 89 F HN 0.031 nan 8.300 nan 0.000 0.546 90 A N 0.362 123.237 122.820 0.091 0.000 2.579 90 A HA 0.276 4.596 4.320 0.000 0.000 0.288 90 A C -0.734 176.821 177.584 -0.048 0.000 1.079 90 A CA -0.824 51.229 52.037 0.028 0.000 0.889 90 A CB -0.098 18.921 19.000 0.032 0.000 1.439 90 A HN -0.018 nan 8.150 nan 0.000 0.399 91 N N 4.599 123.263 118.700 -0.060 0.000 2.423 91 N HA 0.079 4.819 4.740 0.000 0.000 0.275 91 N C -0.994 174.422 175.510 -0.155 0.000 1.283 91 N CA -1.265 51.726 53.050 -0.099 0.000 0.932 91 N CB 0.951 39.410 38.487 -0.047 0.000 1.185 91 N HN 0.421 nan 8.380 nan 0.000 0.483 92 P HA -0.088 nan 4.420 nan 0.000 0.230 92 P C 0.022 177.117 177.300 -0.342 0.000 1.158 92 P CA 1.233 64.115 63.100 -0.363 0.000 0.769 92 P CB 0.180 31.606 31.700 -0.457 0.000 0.807 93 H N -1.503 117.555 119.070 -0.020 0.000 2.652 93 H HA 0.212 4.768 4.556 0.000 0.000 0.274 93 H C 0.879 176.236 175.328 0.048 0.000 1.021 93 H CA -0.910 55.133 56.048 -0.007 0.000 1.187 93 H CB -0.120 29.639 29.762 -0.005 0.000 1.505 93 H HN 0.114 nan 8.280 nan 0.000 0.530 94 L N 4.163 125.451 121.223 0.108 0.000 2.540 94 L HA 0.095 4.435 4.340 0.000 0.000 0.276 94 L C -2.102 174.859 176.870 0.152 0.000 1.212 94 L CA -1.035 53.870 54.840 0.109 0.000 0.893 94 L CB 0.401 42.477 42.059 0.027 0.000 1.138 94 L HN -0.088 nan 8.230 nan 0.000 0.491 95 P HA 0.268 nan 4.420 nan 0.000 0.276 95 P C -0.313 177.112 177.300 0.208 0.000 1.230 95 P CA -0.271 62.968 63.100 0.232 0.000 0.776 95 P CB 0.910 32.675 31.700 0.109 0.000 0.888 96 G N 1.466 110.356 108.800 0.151 0.000 2.477 96 G HA2 0.207 4.168 3.960 0.000 0.000 0.304 96 G HA3 0.207 4.168 3.960 0.000 0.000 0.304 96 G C 0.815 175.837 174.900 0.204 0.000 1.175 96 G CA -0.553 44.623 45.100 0.127 0.000 0.907 96 G HN 0.496 nan 8.290 nan 0.000 0.509 97 I N -0.292 120.344 120.570 0.111 0.000 2.335 97 I HA -0.143 4.027 4.170 0.000 0.000 0.251 97 I C 1.775 177.984 176.117 0.153 0.000 1.129 97 I CA 1.499 62.843 61.300 0.073 0.000 1.402 97 I CB 0.046 37.939 38.000 -0.179 0.000 1.069 97 I HN 0.412 nan 8.210 nan 0.000 0.424 98 D N 0.474 120.928 120.400 0.090 0.000 2.310 98 D HA -0.132 4.508 4.640 0.000 0.000 0.212 98 D C 1.492 177.863 176.300 0.120 0.000 0.965 98 D CA 0.806 54.860 54.000 0.091 0.000 0.879 98 D CB -0.253 40.570 40.800 0.038 0.000 0.921 98 D HN 0.460 nan 8.370 nan 0.000 0.510 99 D N -0.584 119.874 120.400 0.097 0.000 2.277 99 D HA -0.078 4.562 4.640 0.000 0.000 0.208 99 D C 1.401 177.678 176.300 -0.039 0.000 0.962 99 D CA 0.600 54.605 54.000 0.007 0.000 0.865 99 D CB 0.166 40.931 40.800 -0.059 0.000 0.939 99 D HN 0.335 nan 8.370 nan 0.000 0.510 100 Y N -0.380 120.069 120.300 0.248 0.000 2.380 100 Y HA 0.125 4.675 4.550 0.000 0.000 0.255 100 Y C 0.498 176.808 175.900 0.682 0.000 1.051 100 Y CA 0.092 58.474 58.100 0.470 0.000 1.097 100 Y CB 0.080 38.857 38.460 0.529 0.000 1.034 100 Y HN -0.093 nan 8.280 nan 0.000 0.479 101 Y N -2.484 118.135 120.300 0.533 0.000 2.786 101 Y HA 0.288 4.838 4.550 0.000 0.000 0.365 101 Y C -1.308 174.745 175.900 0.256 0.000 1.171 101 Y CA -1.810 56.480 58.100 0.316 0.000 1.214 101 Y CB 0.623 39.282 38.460 0.332 0.000 1.411 101 Y HN 0.088 nan 8.280 nan 0.000 0.485 102 E N 5.208 125.511 120.200 0.171 0.000 2.105 102 E HA 0.331 4.681 4.350 0.000 0.000 0.285 102 E C -2.396 174.262 176.600 0.096 0.000 1.055 102 E CA -2.350 54.058 56.400 0.013 0.000 0.843 102 E CB 0.896 30.625 29.700 0.049 0.000 1.067 102 E HN 0.432 nan 8.360 nan 0.000 0.398 103 P HA 0.018 nan 4.420 nan 0.000 0.268 103 P C -1.000 176.348 177.300 0.080 0.000 1.205 103 P CA 0.248 63.302 63.100 -0.076 0.000 0.771 103 P CB 0.159 31.803 31.700 -0.094 0.000 0.858 104 F N -0.032 120.007 119.950 0.149 0.000 2.640 104 F HA 0.843 5.370 4.527 0.000 0.000 0.324 104 F C -0.726 175.035 175.800 -0.065 0.000 1.077 104 F CA -1.067 56.916 58.000 -0.028 0.000 0.965 104 F CB 1.482 40.402 39.000 -0.133 0.000 1.351 104 F HN 0.147 nan 8.300 nan 0.000 0.487 105 D N -0.402 120.004 120.400 0.010 0.000 2.652 105 D HA 0.582 5.222 4.640 0.000 0.000 0.285 105 D C -1.873 174.221 176.300 -0.343 0.000 1.173 105 D CA -0.542 53.466 54.000 0.013 0.000 0.981 105 D CB 2.423 43.286 40.800 0.106 0.000 1.440 105 D HN 0.433 nan 8.370 nan 0.000 0.485 106 F N -0.065 119.856 119.950 -0.048 0.000 2.603 106 F HA 0.299 4.826 4.527 0.000 0.000 0.317 106 F C 0.290 175.861 175.800 -0.382 0.000 1.066 106 F CA -0.827 56.985 58.000 -0.313 0.000 0.941 106 F CB 1.612 40.239 39.000 -0.623 0.000 1.291 106 F HN -0.026 nan 8.300 nan 0.000 0.472 107 D N 1.874 122.236 120.400 -0.063 0.000 2.713 107 D HA 0.081 4.721 4.640 0.000 0.000 0.229 107 D C 0.791 177.099 176.300 0.014 0.000 1.136 107 D CA 0.319 54.317 54.000 -0.003 0.000 1.010 107 D CB -0.274 40.543 40.800 0.028 0.000 1.084 107 D HN 0.436 nan 8.370 nan 0.000 0.495 108 Y N 0.535 120.933 120.300 0.163 0.000 2.256 108 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 108 Y C 2.414 178.399 175.900 0.142 0.000 1.155 108 Y CA 0.826 59.015 58.100 0.148 0.000 1.203 108 Y CB -0.070 38.464 38.460 0.123 0.000 0.980 108 Y HN 0.173 nan 8.280 nan 0.000 0.530 109 Q N 0.287 120.209 119.800 0.203 0.000 2.291 109 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 109 Q C 1.903 178.002 176.000 0.165 0.000 0.976 109 Q CA 0.964 56.822 55.803 0.091 0.000 0.875 109 Q CB -0.684 28.067 28.738 0.021 0.000 0.927 109 Q HN 0.662 nan 8.270 nan 0.000 0.450 110 N N 0.435 119.221 118.700 0.144 0.000 2.223 110 N HA -0.133 4.607 4.740 0.000 0.000 0.185 110 N C 1.751 177.345 175.510 0.140 0.000 1.016 110 N CA 0.541 53.661 53.050 0.116 0.000 0.863 110 N CB 0.057 38.592 38.487 0.081 0.000 0.983 110 N HN 0.244 nan 8.380 nan 0.000 0.429 111 L N -0.176 121.166 121.223 0.198 0.000 2.131 111 L HA -0.146 4.194 4.340 0.000 0.000 0.210 111 L C 2.160 179.102 176.870 0.119 0.000 1.092 111 L CA 0.936 55.869 54.840 0.154 0.000 0.759 111 L CB -0.608 41.556 42.059 0.176 0.000 0.903 111 L HN 0.327 nan 8.230 nan 0.000 0.435 112 H N -1.027 118.081 119.070 0.063 0.000 2.384 112 H HA -0.027 4.529 4.556 0.000 0.000 0.300 112 H C 2.105 177.456 175.328 0.038 0.000 1.057 112 H CA 1.759 57.836 56.048 0.048 0.000 1.370 112 H CB 0.239 30.031 29.762 0.051 0.000 1.417 112 H HN 0.393 nan 8.280 nan 0.000 0.527 113 T N -1.253 113.409 114.554 0.180 0.000 3.069 113 T HA 0.408 4.758 4.350 0.000 0.000 0.252 113 T C 0.949 175.692 174.700 0.071 0.000 1.053 113 T CA -0.015 62.148 62.100 0.105 0.000 0.964 113 T CB -0.073 68.846 68.868 0.086 0.000 1.005 113 T HN 0.300 nan 8.240 nan 0.000 0.532 114 A N 4.055 126.916 122.820 0.069 0.000 2.587 114 A HA 0.424 4.744 4.320 0.000 0.000 0.235 114 A C -1.388 176.218 177.584 0.037 0.000 1.044 114 A CA -0.901 51.164 52.037 0.048 0.000 0.754 114 A CB -0.301 18.725 19.000 0.043 0.000 0.968 114 A HN 0.473 nan 8.150 nan 0.000 0.509 115 P HA 0.141 nan 4.420 nan 0.000 0.274 115 P C -0.140 177.171 177.300 0.019 0.000 1.237 115 P CA -0.480 62.634 63.100 0.024 0.000 0.793 115 P CB 0.569 32.282 31.700 0.022 0.000 0.977 116 E N 0.363 120.573 120.200 0.016 0.000 2.437 116 E HA 0.187 4.537 4.350 0.000 0.000 0.263 116 E C 0.849 177.456 176.600 0.011 0.000 1.030 116 E CA 0.576 56.984 56.400 0.013 0.000 0.934 116 E CB -0.426 29.280 29.700 0.011 0.000 0.943 116 E HN 0.796 nan 8.360 nan 0.000 0.444 117 G N 2.889 111.695 108.800 0.010 0.000 2.147 117 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 117 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 117 G C 0.026 174.932 174.900 0.010 0.000 1.005 117 G CA 0.317 45.422 45.100 0.009 0.000 0.713 117 G HN 0.499 nan 8.290 nan 0.000 0.515 118 S N -0.419 115.288 115.700 0.011 0.000 2.562 118 S HA 0.326 4.796 4.470 0.000 0.000 0.281 118 S C 1.453 176.059 174.600 0.010 0.000 1.333 118 S CA 0.164 58.372 58.200 0.012 0.000 1.052 118 S CB 1.190 64.399 63.200 0.014 0.000 0.884 118 S HN 0.380 nan 8.310 nan 0.000 0.506 119 K N 1.338 121.744 120.400 0.010 0.000 2.366 119 K HA 0.055 4.375 4.320 0.000 0.000 0.198 119 K C 0.834 177.439 176.600 0.008 0.000 1.044 119 K CA 0.262 56.554 56.287 0.008 0.000 0.973 119 K CB 0.102 32.607 32.500 0.008 0.000 0.767 119 K HN 0.654 nan 8.250 nan 0.000 0.475 120 S N -1.325 114.381 115.700 0.010 0.000 2.661 120 S HA 0.234 4.704 4.470 0.000 0.000 0.285 120 S C -0.909 173.697 174.600 0.010 0.000 1.138 120 S CA -1.126 57.080 58.200 0.009 0.000 0.855 120 S CB 1.385 64.591 63.200 0.010 0.000 1.136 120 S HN 0.080 nan 8.310 nan 0.000 0.484 121 Q N 1.667 121.472 119.800 0.009 0.000 2.300 121 Q HA 0.242 4.582 4.340 0.000 0.000 0.280 121 Q C -1.995 174.014 176.000 0.014 0.000 1.033 121 Q CA -1.206 54.603 55.803 0.009 0.000 0.903 121 Q CB 0.249 28.991 28.738 0.006 0.000 1.195 121 Q HN 0.526 nan 8.270 nan 0.000 0.386 122 P HA 0.214 nan 4.420 nan 0.000 0.272 122 P C -0.887 176.430 177.300 0.029 0.000 1.230 122 P CA -0.218 62.898 63.100 0.027 0.000 0.788 122 P CB 0.802 32.522 31.700 0.034 0.000 0.949 123 I N -0.067 120.524 120.570 0.034 0.000 3.102 123 I HA 0.538 4.708 4.170 0.000 0.000 0.310 123 I C -1.291 174.850 176.117 0.040 0.000 1.246 123 I CA -1.211 60.108 61.300 0.031 0.000 0.979 123 I CB 2.152 40.166 38.000 0.023 0.000 1.267 123 I HN 0.421 nan 8.210 nan 0.000 0.451 124 A N 5.599 128.435 122.820 0.027 0.000 2.280 124 A HA 0.735 5.055 4.320 0.000 0.000 0.320 124 A C -0.219 177.420 177.584 0.092 0.000 1.366 124 A CA -0.474 51.574 52.037 0.018 0.000 0.938 124 A CB 0.086 19.029 19.000 -0.095 0.000 1.157 124 A HN 0.660 nan 8.150 nan 0.000 0.536 125 R N 2.842 123.404 120.500 0.103 0.000 2.532 125 R HA 0.479 4.819 4.340 0.000 0.000 0.272 125 R C -2.490 173.880 176.300 0.117 0.000 1.032 125 R CA -1.809 54.371 56.100 0.134 0.000 1.089 125 R CB 0.961 31.295 30.300 0.057 0.000 1.098 125 R HN 0.500 nan 8.270 nan 0.000 0.526 126 P HA 0.143 nan 4.420 nan 0.000 0.277 126 P C -1.247 175.945 177.300 -0.179 0.000 1.240 126 P CA -0.236 62.660 63.100 -0.341 0.000 0.798 126 P CB 1.084 32.526 31.700 -0.430 0.000 0.979 127 R N 0.865 121.254 120.500 -0.184 0.000 2.651 127 R HA 0.433 4.773 4.340 0.000 0.000 0.278 127 R C -0.731 175.552 176.300 -0.028 0.000 1.010 127 R CA -0.644 55.413 56.100 -0.072 0.000 0.896 127 R CB 1.656 31.931 30.300 -0.042 0.000 1.211 127 R HN 0.463 nan 8.270 nan 0.000 0.456 128 S N 3.204 118.898 115.700 -0.010 0.000 2.548 128 S HA 0.192 4.662 4.470 0.000 0.000 0.277 128 S C 0.990 175.592 174.600 0.002 0.000 1.315 128 S CA -0.568 57.636 58.200 0.007 0.000 1.050 128 S CB 0.644 63.827 63.200 -0.028 0.000 0.918 128 S HN 0.656 nan 8.310 nan 0.000 0.497 129 L N 4.786 126.019 121.223 0.016 0.000 2.558 129 L HA 0.088 4.428 4.340 0.000 0.000 0.225 129 L C 1.187 178.052 176.870 -0.007 0.000 1.128 129 L CA 0.039 54.909 54.840 0.049 0.000 0.868 129 L CB -0.173 41.946 42.059 0.101 0.000 1.006 129 L HN 0.682 nan 8.230 nan 0.000 0.454 130 I N -0.664 119.809 120.570 -0.162 0.000 2.628 130 I HA -0.075 4.095 4.170 0.000 0.000 0.255 130 I C 2.428 178.393 176.117 -0.254 0.000 1.119 130 I CA 1.586 62.639 61.300 -0.411 0.000 1.448 130 I CB -1.061 36.653 38.000 -0.478 0.000 1.133 130 I HN 0.275 nan 8.210 nan 0.000 0.438 131 T N -2.830 111.639 114.554 -0.141 0.000 2.971 131 T HA 0.318 4.668 4.350 0.000 0.000 0.252 131 T C 1.593 176.270 174.700 -0.039 0.000 1.022 131 T CA 0.712 62.759 62.100 -0.088 0.000 0.980 131 T CB 0.657 69.478 68.868 -0.078 0.000 1.044 131 T HN 0.408 nan 8.240 nan 0.000 0.501 132 G N 1.484 110.269 108.800 -0.024 0.000 2.179 132 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 132 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 132 G C -0.124 174.771 174.900 -0.007 0.000 0.977 132 G CA 0.212 45.311 45.100 -0.002 0.000 0.641 132 G HN 0.629 nan 8.290 nan 0.000 0.533 133 E N -0.052 120.137 120.200 -0.018 0.000 2.280 133 E HA 0.486 4.836 4.350 0.000 0.000 0.264 133 E C 0.673 177.262 176.600 -0.019 0.000 1.064 133 E CA -0.975 55.415 56.400 -0.017 0.000 0.900 133 E CB 0.991 30.678 29.700 -0.021 0.000 1.123 133 E HN 0.330 nan 8.360 nan 0.000 0.418 134 R N 1.053 121.544 120.500 -0.016 0.000 2.623 134 R HA 0.072 4.412 4.340 0.000 0.000 0.271 134 R C -0.378 175.907 176.300 -0.026 0.000 1.043 134 R CA 0.592 56.681 56.100 -0.019 0.000 1.083 134 R CB 0.196 30.491 30.300 -0.009 0.000 0.974 134 R HN 0.434 nan 8.270 nan 0.000 0.436 135 M N 4.418 123.995 119.600 -0.038 0.000 2.268 135 M HA 0.332 4.812 4.480 0.000 0.000 0.344 135 M C 0.806 177.086 176.300 -0.033 0.000 1.106 135 M CA -0.502 54.773 55.300 -0.041 0.000 1.010 135 M CB 2.221 34.782 32.600 -0.064 0.000 1.649 135 M HN 0.884 nan 8.290 nan 0.000 0.443 136 A N 3.409 126.216 122.820 -0.021 0.000 1.969 136 A HA 0.029 4.349 4.320 0.000 0.000 0.218 136 A C 0.817 178.396 177.584 -0.008 0.000 1.169 136 A CA 1.431 53.462 52.037 -0.010 0.000 0.635 136 A CB 0.194 19.191 19.000 -0.005 0.000 0.810 136 A HN 0.761 nan 8.150 nan 0.000 0.445 137 K N -1.257 119.132 120.400 -0.020 0.000 2.568 137 K HA 0.572 4.892 4.320 0.000 0.000 0.273 137 K C -1.865 174.705 176.600 -0.049 0.000 0.951 137 K CA -0.668 55.611 56.287 -0.014 0.000 0.854 137 K CB 1.349 33.857 32.500 0.013 0.000 1.424 137 K HN 0.137 nan 8.250 nan 0.000 0.427 138 I N 3.258 123.792 120.570 -0.060 0.000 2.342 138 I HA 0.150 4.320 4.170 0.000 0.000 0.291 138 I C 0.657 176.753 176.117 -0.035 0.000 1.010 138 I CA 0.088 61.306 61.300 -0.136 0.000 1.308 138 I CB 1.361 39.177 38.000 -0.306 0.000 1.400 138 I HN 0.677 nan 8.210 nan 0.000 0.488 139 E N 5.219 125.308 120.200 -0.185 0.000 2.511 139 E HA 0.193 4.543 4.350 0.000 0.000 0.209 139 E C -0.030 176.000 176.600 -0.951 0.000 0.986 139 E CA 0.032 56.250 56.400 -0.302 0.000 0.974 139 E CB 1.070 30.680 29.700 -0.149 0.000 1.030 139 E HN 0.442 nan 8.360 nan 0.000 0.490 140 K N -0.264 119.485 120.400 -1.085 0.000 2.597 140 K HA 0.553 4.873 4.320 0.000 0.000 0.282 140 K C -1.422 174.890 176.600 -0.480 0.000 0.975 140 K CA -0.579 54.946 56.287 -1.270 0.000 0.867 140 K CB 2.196 34.427 32.500 -0.447 0.000 1.465 140 K HN 0.081 nan 8.250 nan 0.000 0.417 141 G N 0.809 109.538 108.800 -0.119 0.000 2.660 141 G HA2 0.398 4.358 3.960 0.000 0.000 0.290 141 G HA3 0.398 4.358 3.960 0.000 0.000 0.290 141 G C -2.554 172.225 174.900 -0.201 0.000 1.432 141 G CA -0.992 44.088 45.100 -0.033 0.000 0.807 141 G HN 0.352 nan 8.290 nan 0.000 0.485 142 P HA -0.034 nan 4.420 nan 0.000 0.226 142 P C 0.435 177.501 177.300 -0.389 0.000 1.153 142 P CA 0.967 63.652 63.100 -0.692 0.000 0.777 142 P CB 0.439 31.269 31.700 -1.450 0.000 0.794 143 N N -1.275 117.288 118.700 -0.229 0.000 2.517 143 N HA 0.027 4.767 4.740 0.000 0.000 0.285 143 N C 0.696 176.252 175.510 0.077 0.000 1.528 143 N CA -0.657 52.344 53.050 -0.081 0.000 0.892 143 N CB -0.615 37.714 38.487 -0.263 0.000 1.356 143 N HN -0.004 nan 8.380 nan 0.000 0.495 144 W N 0.604 121.880 121.300 -0.039 0.000 2.350 144 W HA -0.088 4.572 4.660 0.000 0.000 0.289 144 W C 0.151 176.692 176.519 0.038 0.000 1.215 144 W CA 1.212 58.564 57.345 0.012 0.000 1.236 144 W CB 0.418 29.913 29.460 0.058 0.000 1.130 144 W HN 0.367 nan 8.180 nan 0.000 0.541 145 E N 0.065 120.401 120.200 0.227 0.000 2.437 145 E HA -0.050 4.300 4.350 0.000 0.000 0.189 145 E C 0.438 177.093 176.600 0.090 0.000 1.054 145 E CA -0.300 56.186 56.400 0.144 0.000 0.874 145 E CB -0.259 29.554 29.700 0.188 0.000 1.011 145 E HN 0.070 nan 8.360 nan 0.000 0.474 146 D N 2.172 122.609 120.400 0.062 0.000 2.583 146 D HA -0.135 4.505 4.640 0.000 0.000 0.232 146 D C -0.310 176.038 176.300 0.079 0.000 1.128 146 D CA 0.674 54.726 54.000 0.087 0.000 0.859 146 D CB 0.417 41.214 40.800 -0.006 0.000 1.169 146 D HN 0.013 nan 8.370 nan 0.000 0.481 147 D N 3.158 123.653 120.400 0.158 0.000 2.697 147 D HA -0.221 4.419 4.640 0.000 0.000 0.238 147 D C 0.648 176.973 176.300 0.043 0.000 1.152 147 D CA 0.531 54.600 54.000 0.115 0.000 0.666 147 D CB -1.239 39.630 40.800 0.116 0.000 1.037 147 D HN 0.619 nan 8.370 nan 0.000 0.423 148 L N -2.614 118.624 121.223 0.026 0.000 3.634 148 L HA -0.214 4.126 4.340 0.000 0.000 0.423 148 L C 1.104 177.991 176.870 0.027 0.000 1.253 148 L CA 0.765 55.616 54.840 0.018 0.000 0.885 148 L CB -1.800 40.262 42.059 0.005 0.000 1.789 148 L HN 0.460 nan 8.230 nan 0.000 0.904 149 G N 0.599 109.407 108.800 0.013 0.000 2.444 149 G HA2 0.559 4.519 3.960 0.000 0.000 0.303 149 G HA3 0.559 4.519 3.960 0.000 0.000 0.303 149 G C 0.608 175.517 174.900 0.016 0.000 1.032 149 G CA 0.589 45.672 45.100 -0.029 0.000 1.137 149 G HN 0.832 nan 8.290 nan 0.000 0.430 150 G N 1.781 110.605 108.800 0.039 0.000 2.335 150 G HA2 0.065 4.025 3.960 0.000 0.000 0.592 150 G HA3 0.065 4.025 3.960 0.000 0.000 0.592 150 G C -0.527 174.425 174.900 0.087 0.000 1.442 150 G CA -1.125 44.023 45.100 0.080 0.000 0.976 150 G HN 0.625 nan 8.290 nan 0.000 0.652 151 E N 0.078 120.334 120.200 0.093 0.000 2.413 151 E HA 0.223 4.573 4.350 0.000 0.000 0.263 151 E C 0.972 177.649 176.600 0.128 0.000 1.015 151 E CA -0.227 56.240 56.400 0.112 0.000 0.916 151 E CB 0.939 30.698 29.700 0.097 0.000 0.947 151 E HN 0.477 nan 8.360 nan 0.000 0.440 152 F N 3.794 123.762 119.950 0.030 0.000 2.120 152 F HA -0.274 4.253 4.527 0.000 0.000 0.300 152 F C 1.493 177.306 175.800 0.023 0.000 1.095 152 F CA 1.933 59.946 58.000 0.021 0.000 1.249 152 F CB 0.130 39.136 39.000 0.010 0.000 0.995 152 F HN 0.481 nan 8.300 nan 0.000 0.480 153 D N 0.308 120.749 120.400 0.068 0.000 2.221 153 D HA -0.200 4.440 4.640 0.000 0.000 0.204 153 D C 2.168 178.410 176.300 -0.097 0.000 0.982 153 D CA 1.138 55.114 54.000 -0.040 0.000 0.857 153 D CB -0.327 40.509 40.800 0.060 0.000 0.934 153 D HN 0.412 nan 8.370 nan 0.000 0.475 154 K N 0.494 120.866 120.400 -0.046 0.000 2.067 154 K HA 0.012 4.332 4.320 0.000 0.000 0.203 154 K C 2.273 178.850 176.600 -0.039 0.000 1.048 154 K CA 0.168 56.446 56.287 -0.015 0.000 0.954 154 K CB 0.046 32.572 32.500 0.043 0.000 0.737 154 K HN 0.090 nan 8.250 nan 0.000 0.444 155 L N 0.890 122.070 121.223 -0.070 0.000 2.046 155 L HA -0.087 4.253 4.340 0.000 0.000 0.208 155 L C 2.464 179.280 176.870 -0.091 0.000 1.077 155 L CA 1.175 55.983 54.840 -0.054 0.000 0.747 155 L CB -0.523 41.508 42.059 -0.048 0.000 0.896 155 L HN 0.187 nan 8.230 nan 0.000 0.432 156 A N -0.210 122.411 122.820 -0.331 0.000 2.248 156 A HA -0.139 4.181 4.320 0.000 0.000 0.210 156 A C 2.095 179.657 177.584 -0.037 0.000 1.174 156 A CA 0.951 52.813 52.037 -0.292 0.000 0.750 156 A CB -0.436 17.892 19.000 -1.120 0.000 0.780 156 A HN 0.330 nan 8.150 nan 0.000 0.478 157 K N 0.398 120.777 120.400 -0.035 0.000 2.442 157 K HA -0.081 4.239 4.320 0.000 0.000 0.198 157 K C 0.236 176.874 176.600 0.062 0.000 1.042 157 K CA 0.244 56.537 56.287 0.010 0.000 0.958 157 K CB -0.086 32.414 32.500 -0.000 0.000 0.766 157 K HN 0.485 nan 8.250 nan 0.000 0.474 158 D N 1.885 122.351 120.400 0.110 0.000 2.772 158 D HA -0.143 4.497 4.640 0.000 0.000 0.227 158 D C 0.923 177.271 176.300 0.078 0.000 1.114 158 D CA 0.562 54.624 54.000 0.103 0.000 0.832 158 D CB 0.869 41.779 40.800 0.184 0.000 1.154 158 D HN -0.096 nan 8.370 nan 0.000 0.514 159 K N 3.637 124.016 120.400 -0.034 0.000 2.152 159 K HA -0.183 4.137 4.320 0.000 0.000 0.206 159 K C 1.158 177.716 176.600 -0.071 0.000 1.048 159 K CA 1.724 57.974 56.287 -0.062 0.000 0.933 159 K CB -0.140 32.271 32.500 -0.148 0.000 0.721 159 K HN 0.487 nan 8.250 nan 0.000 0.447 160 N N -0.803 117.796 118.700 -0.168 0.000 2.550 160 N HA -0.042 4.698 4.740 0.000 0.000 0.186 160 N C 0.300 175.671 175.510 -0.231 0.000 1.110 160 N CA 0.328 53.147 53.050 -0.385 0.000 0.912 160 N CB -0.036 37.868 38.487 -0.972 0.000 0.968 160 N HN 0.072 nan 8.380 nan 0.000 0.448 161 F N 1.249 121.230 119.950 0.051 0.000 2.797 161 F HA 0.106 4.633 4.527 0.000 0.000 0.302 161 F C 0.436 176.279 175.800 0.072 0.000 1.130 161 F CA -0.498 57.590 58.000 0.147 0.000 1.387 161 F CB -0.301 38.794 39.000 0.157 0.000 1.107 161 F HN -0.115 nan 8.300 nan 0.000 0.577 162 D N 1.047 121.550 120.400 0.172 0.000 2.533 162 D HA -0.057 4.583 4.640 0.000 0.000 0.236 162 D C 0.818 177.178 176.300 0.100 0.000 1.137 162 D CA 0.755 54.814 54.000 0.099 0.000 0.867 162 D CB 0.146 40.965 40.800 0.030 0.000 1.170 162 D HN 0.093 nan 8.370 nan 0.000 0.474 163 N N 0.722 119.476 118.700 0.090 0.000 2.800 163 N HA -0.212 4.528 4.740 0.000 0.000 0.250 163 N C -0.600 174.982 175.510 0.119 0.000 1.078 163 N CA 0.665 53.763 53.050 0.081 0.000 0.804 163 N CB -1.257 37.260 38.487 0.051 0.000 1.135 163 N HN 0.483 nan 8.380 nan 0.000 0.565 164 I N 1.115 121.795 120.570 0.184 0.000 2.433 164 I HA 0.137 4.307 4.170 0.000 0.000 0.292 164 I C 0.467 176.707 176.117 0.205 0.000 1.001 164 I CA -0.574 60.874 61.300 0.247 0.000 1.119 164 I CB 1.765 40.028 38.000 0.438 0.000 1.289 164 I HN -0.171 nan 8.210 nan 0.000 0.438 165 Q N 6.050 125.954 119.800 0.173 0.000 2.348 165 Q HA 0.088 4.428 4.340 0.000 0.000 0.251 165 Q C 0.628 176.717 176.000 0.149 0.000 1.113 165 Q CA -0.104 55.766 55.803 0.110 0.000 0.902 165 Q CB 0.709 29.487 28.738 0.067 0.000 1.333 165 Q HN 0.556 nan 8.270 nan 0.000 0.457 166 K N 0.829 121.288 120.400 0.098 0.000 2.404 166 K HA 0.144 4.464 4.320 0.000 0.000 0.194 166 K C 1.386 178.055 176.600 0.116 0.000 1.023 166 K CA 0.585 56.938 56.287 0.109 0.000 1.094 166 K CB 0.294 32.566 32.500 -0.379 0.000 0.841 166 K HN 0.397 nan 8.250 nan 0.000 0.523 167 A N 3.064 125.895 122.820 0.018 0.000 1.908 167 A HA -0.190 4.130 4.320 0.000 0.000 0.218 167 A C 2.361 179.828 177.584 -0.195 0.000 1.181 167 A CA 1.876 53.884 52.037 -0.049 0.000 0.627 167 A CB -0.735 18.240 19.000 -0.040 0.000 0.818 167 A HN 0.623 nan 8.150 nan 0.000 0.445 168 M N -2.297 117.143 119.600 -0.267 0.000 2.267 168 M HA -0.150 4.330 4.480 0.000 0.000 0.263 168 M C 1.620 177.630 176.300 -0.485 0.000 1.063 168 M CA 1.811 56.880 55.300 -0.386 0.000 1.090 168 M CB -0.847 31.469 32.600 -0.473 0.000 1.392 168 M HN 0.366 nan 8.290 nan 0.000 0.422 169 Y N 1.611 121.836 120.300 -0.124 0.000 2.583 169 Y HA 0.016 4.566 4.550 0.000 0.000 0.293 169 Y C 2.687 178.176 175.900 -0.686 0.000 1.157 169 Y CA 0.764 58.774 58.100 -0.151 0.000 1.315 169 Y CB -0.261 38.344 38.460 0.243 0.000 1.021 169 Y HN 0.543 nan 8.280 nan 0.000 0.536 170 S N -0.917 114.227 115.700 -0.926 0.000 2.593 170 S HA 0.026 4.496 4.470 0.000 0.000 0.217 170 S C 0.394 174.741 174.600 -0.422 0.000 0.966 170 S CA -0.336 57.186 58.200 -1.130 0.000 0.914 170 S CB -0.222 62.406 63.200 -0.954 0.000 0.776 170 S HN 0.357 nan 8.310 nan 0.000 0.523 171 Q N 0.466 120.104 119.800 -0.271 0.000 2.267 171 Q HA 0.329 4.669 4.340 0.000 0.000 0.255 171 Q C 0.227 176.211 176.000 -0.027 0.000 0.923 171 Q CA -0.546 55.193 55.803 -0.106 0.000 0.925 171 Q CB 0.733 29.413 28.738 -0.097 0.000 1.195 171 Q HN 0.335 nan 8.270 nan 0.000 0.417 172 F N 3.054 122.956 119.950 -0.080 0.000 2.087 172 F HA -0.283 4.244 4.527 0.000 0.000 0.299 172 F C 1.372 177.162 175.800 -0.017 0.000 1.100 172 F CA 2.127 60.101 58.000 -0.043 0.000 1.226 172 F CB 0.308 39.289 39.000 -0.031 0.000 0.983 172 F HN 0.624 nan 8.300 nan 0.000 0.479 173 E N -0.115 120.040 120.200 -0.075 0.000 2.338 173 E HA -0.120 4.230 4.350 0.000 0.000 0.197 173 E C 1.211 177.733 176.600 -0.130 0.000 1.007 173 E CA 0.944 57.257 56.400 -0.145 0.000 0.849 173 E CB -0.351 29.345 29.700 -0.007 0.000 0.774 173 E HN 0.411 nan 8.360 nan 0.000 0.506 174 N N -0.025 118.624 118.700 -0.084 0.000 2.235 174 N HA 0.030 4.770 4.740 0.000 0.000 0.209 174 N C -0.471 175.120 175.510 0.136 0.000 1.122 174 N CA 0.137 53.202 53.050 0.024 0.000 0.845 174 N CB 0.528 39.010 38.487 -0.008 0.000 1.004 174 N HN -0.018 nan 8.380 nan 0.000 0.499 175 T N 2.059 116.594 114.554 -0.033 0.000 2.934 175 T HA 0.160 4.510 4.350 0.000 0.000 0.306 175 T C 0.027 174.789 174.700 0.104 0.000 1.042 175 T CA 0.470 62.554 62.100 -0.026 0.000 1.145 175 T CB -0.119 68.632 68.868 -0.196 0.000 0.982 175 T HN 0.260 nan 8.240 nan 0.000 0.544 176 F N 1.343 121.276 119.950 -0.028 0.000 2.645 176 F HA 0.802 5.329 4.527 0.000 0.000 0.310 176 F C -1.040 174.687 175.800 -0.122 0.000 1.102 176 F CA -1.668 56.280 58.000 -0.087 0.000 0.952 176 F CB 1.632 40.563 39.000 -0.115 0.000 1.326 176 F HN 0.607 nan 8.300 nan 0.000 0.456 177 M N 3.629 123.199 119.600 -0.050 0.000 2.520 177 M HA 0.776 5.256 4.480 0.000 0.000 0.280 177 M C -1.847 174.330 176.300 -0.204 0.000 1.232 177 M CA -0.784 54.379 55.300 -0.228 0.000 0.892 177 M CB 2.947 35.392 32.600 -0.258 0.000 1.728 177 M HN 1.049 nan 8.290 nan 0.000 0.475 178 M N 0.306 119.714 119.600 -0.320 0.000 2.755 178 M HA 0.702 5.182 4.480 0.000 0.000 0.273 178 M C -2.215 173.779 176.300 -0.510 0.000 1.278 178 M CA -0.812 54.266 55.300 -0.370 0.000 0.819 178 M CB 2.328 34.883 32.600 -0.075 0.000 1.694 178 M HN 0.750 nan 8.290 nan 0.000 0.460 179 Y N 0.525 120.884 120.300 0.098 0.000 2.429 179 Y HA 0.730 5.280 4.550 0.000 0.000 0.342 179 Y C -1.001 174.969 175.900 0.116 0.000 1.004 179 Y CA -0.979 57.180 58.100 0.099 0.000 1.075 179 Y CB 2.184 40.691 38.460 0.078 0.000 1.214 179 Y HN 0.595 nan 8.280 nan 0.000 0.455 180 L N 6.673 128.067 121.223 0.285 0.000 2.433 180 L HA 0.556 4.896 4.340 0.000 0.000 0.256 180 L C -2.858 174.162 176.870 0.249 0.000 1.063 180 L CA -2.316 52.662 54.840 0.231 0.000 0.922 180 L CB 0.912 43.088 42.059 0.195 0.000 1.238 180 L HN 0.268 nan 8.230 nan 0.000 0.466 181 P HA 0.384 nan 4.420 nan 0.000 0.279 181 P C -1.329 176.165 177.300 0.323 0.000 1.239 181 P CA -0.323 62.908 63.100 0.220 0.000 0.789 181 P CB 1.020 32.826 31.700 0.176 0.000 0.933 182 R N 2.528 123.189 120.500 0.268 0.000 2.710 182 R HA 0.788 5.128 4.340 0.000 0.000 0.270 182 R C -0.843 175.600 176.300 0.238 0.000 1.021 182 R CA -1.013 55.262 56.100 0.291 0.000 0.889 182 R CB 1.134 31.584 30.300 0.250 0.000 1.243 182 R HN 0.458 nan 8.270 nan 0.000 0.464 183 L N -1.611 119.742 121.223 0.217 0.000 2.305 183 L HA 0.724 5.065 4.340 0.000 0.000 0.239 183 L C -0.369 176.571 176.870 0.116 0.000 1.146 183 L CA -1.332 53.633 54.840 0.208 0.000 1.038 183 L CB 0.754 42.953 42.059 0.235 0.000 1.591 183 L HN 0.775 nan 8.230 nan 0.000 0.438 184 C N 0.744 120.093 119.300 0.082 0.000 2.652 184 C HA 0.250 4.710 4.460 0.000 0.000 0.412 184 C C 1.485 176.421 174.990 -0.090 0.000 1.294 184 C CA -0.046 58.898 59.018 -0.123 0.000 2.127 184 C CB 0.077 27.596 27.740 -0.369 0.000 2.691 184 C HN 0.830 nan 8.230 nan 0.000 0.615 185 E N 1.784 121.839 120.200 -0.243 0.000 2.489 185 E HA 0.015 4.365 4.350 0.000 0.000 0.193 185 E C 0.458 177.018 176.600 -0.067 0.000 1.057 185 E CA 0.229 56.542 56.400 -0.144 0.000 0.866 185 E CB -0.319 29.184 29.700 -0.327 0.000 0.916 185 E HN 0.833 nan 8.360 nan 0.000 0.500 186 H N -0.184 118.812 119.070 -0.123 0.000 2.506 186 H HA -0.168 4.388 4.556 0.000 0.000 0.323 186 H C 0.229 175.485 175.328 -0.120 0.000 1.076 186 H CA 0.489 56.440 56.048 -0.161 0.000 1.108 186 H CB -2.349 27.221 29.762 -0.321 0.000 1.569 186 H HN 0.207 nan 8.280 nan 0.000 0.399 187 C N 0.660 119.944 119.300 -0.026 0.000 2.741 187 C HA -0.024 4.436 4.460 0.000 0.000 0.403 187 C C 2.674 177.660 174.990 -0.007 0.000 1.282 187 C CA -0.470 58.568 59.018 0.034 0.000 2.053 187 C CB 0.077 27.892 27.740 0.124 0.000 2.731 187 C HN 0.592 nan 8.230 nan 0.000 0.680 188 L N 1.155 122.357 121.223 -0.036 0.000 2.270 188 L HA 0.024 4.364 4.340 0.000 0.000 0.210 188 L C 1.208 178.069 176.870 -0.015 0.000 1.104 188 L CA 1.180 55.945 54.840 -0.126 0.000 0.804 188 L CB -0.419 41.502 42.059 -0.230 0.000 0.937 188 L HN 0.752 nan 8.230 nan 0.000 0.450 189 N N 0.333 119.059 118.700 0.043 0.000 2.696 189 N HA 0.162 4.902 4.740 0.000 0.000 0.308 189 N C -2.552 173.142 175.510 0.306 0.000 1.915 189 N CA -2.127 50.967 53.050 0.074 0.000 0.906 189 N CB 0.567 38.983 38.487 -0.118 0.000 1.284 189 N HN -0.096 nan 8.380 nan 0.000 0.488 190 P HA 0.002 nan 4.420 nan 0.000 0.262 190 P C 0.375 177.895 177.300 0.367 0.000 1.182 190 P CA 0.146 63.410 63.100 0.273 0.000 0.761 190 P CB 1.306 33.081 31.700 0.123 0.000 0.795 191 A N 3.777 126.746 122.820 0.248 0.000 2.016 191 A HA -0.132 4.188 4.320 0.000 0.000 0.217 191 A C 2.285 179.776 177.584 -0.155 0.000 1.162 191 A CA 1.369 53.301 52.037 -0.175 0.000 0.662 191 A CB -1.467 17.285 19.000 -0.415 0.000 0.812 191 A HN 0.745 nan 8.150 nan 0.000 0.450 192 C N -1.788 117.486 119.300 -0.043 0.000 2.432 192 C HA -0.050 4.410 4.460 0.000 0.000 0.277 192 C C 2.305 177.288 174.990 -0.012 0.000 1.249 192 C CA 0.860 59.851 59.018 -0.045 0.000 1.725 192 C CB -1.632 26.085 27.740 -0.038 0.000 2.028 192 C HN 0.287 nan 8.230 nan 0.000 0.477 193 V N 2.337 122.270 119.914 0.032 0.000 2.332 193 V HA -0.191 3.929 4.120 0.000 0.000 0.248 193 V C 3.193 179.330 176.094 0.071 0.000 1.055 193 V CA 2.528 64.869 62.300 0.068 0.000 1.038 193 V CB -1.432 30.455 31.823 0.107 0.000 0.651 193 V HN 0.742 nan 8.190 nan 0.000 0.450 194 A N 0.214 123.074 122.820 0.066 0.000 2.066 194 A HA -0.132 4.188 4.320 0.000 0.000 0.218 194 A C 2.212 179.760 177.584 -0.060 0.000 1.157 194 A CA 1.904 53.965 52.037 0.040 0.000 0.670 194 A CB -0.579 18.432 19.000 0.018 0.000 0.804 194 A HN 0.643 nan 8.150 nan 0.000 0.453 195 T N -4.391 110.103 114.554 -0.099 0.000 3.105 195 T HA 0.193 4.543 4.350 0.000 0.000 0.253 195 T C 0.427 175.114 174.700 -0.021 0.000 1.047 195 T CA 0.209 62.251 62.100 -0.097 0.000 0.944 195 T CB -1.087 67.689 68.868 -0.153 0.000 1.016 195 T HN 0.349 nan 8.240 nan 0.000 0.544 196 C N 3.780 123.095 119.300 0.025 0.000 2.281 196 C HA 0.519 4.979 4.460 0.000 0.000 0.336 196 C C -1.064 173.988 174.990 0.103 0.000 1.217 196 C CA -1.929 57.142 59.018 0.089 0.000 1.730 196 C CB 0.461 28.263 27.740 0.103 0.000 2.338 196 C HN 0.293 nan 8.230 nan 0.000 0.521 197 P HA -0.106 nan 4.420 nan 0.000 0.220 197 P C 1.464 178.850 177.300 0.143 0.000 1.148 197 P CA 1.585 64.709 63.100 0.039 0.000 0.803 197 P CB 0.055 31.649 31.700 -0.177 0.000 0.782 198 S N -1.885 114.002 115.700 0.312 0.000 2.528 198 S HA 0.254 4.724 4.470 0.000 0.000 0.219 198 S C 1.600 176.301 174.600 0.168 0.000 0.985 198 S CA 0.407 58.780 58.200 0.289 0.000 0.914 198 S CB -1.214 62.193 63.200 0.346 0.000 0.776 198 S HN 0.269 nan 8.310 nan 0.000 0.526 199 G N 0.836 109.722 108.800 0.143 0.000 2.198 199 G HA2 -0.166 3.795 3.960 0.000 0.000 0.257 199 G HA3 -0.166 3.795 3.960 0.000 0.000 0.257 199 G C 0.708 175.684 174.900 0.128 0.000 1.042 199 G CA 0.120 45.290 45.100 0.117 0.000 0.791 199 G HN 1.208 nan 8.290 nan 0.000 0.502 200 A N -0.963 121.937 122.820 0.135 0.000 2.169 200 A HA 0.599 4.919 4.320 0.000 0.000 0.212 200 A C 1.168 178.865 177.584 0.187 0.000 1.153 200 A CA 0.731 52.852 52.037 0.140 0.000 0.756 200 A CB 0.121 19.180 19.000 0.098 0.000 0.813 200 A HN 0.721 nan 8.150 nan 0.000 0.471 201 I N 0.351 121.012 120.570 0.152 0.000 2.392 201 I HA 0.484 4.654 4.170 0.000 0.000 0.295 201 I C -0.483 175.744 176.117 0.183 0.000 0.985 201 I CA -0.890 60.467 61.300 0.095 0.000 1.221 201 I CB 1.121 39.138 38.000 0.028 0.000 1.366 201 I HN 0.442 nan 8.210 nan 0.000 0.467 202 Y N 2.999 123.306 120.300 0.011 0.000 2.597 202 Y HA 0.587 5.137 4.550 0.000 0.000 0.340 202 Y C -1.139 174.769 175.900 0.013 0.000 1.097 202 Y CA -1.444 56.666 58.100 0.016 0.000 1.037 202 Y CB 1.202 39.666 38.460 0.007 0.000 1.305 202 Y HN 0.382 nan 8.280 nan 0.000 0.463 203 K N 2.327 122.816 120.400 0.148 0.000 2.185 203 K HA 0.492 4.812 4.320 0.000 0.000 0.269 203 K C -0.847 175.868 176.600 0.191 0.000 0.987 203 K CA -0.761 55.571 56.287 0.075 0.000 0.865 203 K CB 0.924 33.480 32.500 0.094 0.000 1.090 203 K HN 0.866 nan 8.250 nan 0.000 0.450 204 R N 2.661 123.232 120.500 0.119 0.000 2.442 204 R HA -0.024 4.316 4.340 0.000 0.000 0.291 204 R C 1.002 177.368 176.300 0.112 0.000 1.069 204 R CA 0.024 56.218 56.100 0.156 0.000 1.022 204 R CB 0.748 31.089 30.300 0.068 0.000 0.976 204 R HN 0.776 nan 8.270 nan 0.000 0.443 205 E N 2.857 123.116 120.200 0.098 0.000 2.077 205 E HA -0.249 4.101 4.350 0.000 0.000 0.193 205 E C 1.341 177.970 176.600 0.048 0.000 0.989 205 E CA 1.496 57.937 56.400 0.068 0.000 0.800 205 E CB 0.286 30.008 29.700 0.037 0.000 0.746 205 E HN 0.663 nan 8.360 nan 0.000 0.452 206 E N 0.617 120.843 120.200 0.043 0.000 2.274 206 E HA -0.171 4.179 4.350 0.000 0.000 0.194 206 E C 0.559 177.184 176.600 0.042 0.000 0.996 206 E CA 1.545 57.966 56.400 0.036 0.000 0.840 206 E CB 0.092 29.819 29.700 0.044 0.000 0.772 206 E HN 0.428 nan 8.360 nan 0.000 0.491 207 D N -1.912 118.515 120.400 0.044 0.000 2.538 207 D HA 0.186 4.826 4.640 0.000 0.000 0.241 207 D C 1.189 177.493 176.300 0.007 0.000 1.297 207 D CA 0.281 54.300 54.000 0.033 0.000 0.804 207 D CB 0.118 40.940 40.800 0.037 0.000 1.122 207 D HN 0.200 nan 8.370 nan 0.000 0.519 208 G N 0.862 109.688 108.800 0.044 0.000 2.175 208 G HA2 -0.329 3.631 3.960 0.000 0.000 0.265 208 G HA3 -0.329 3.631 3.960 0.000 0.000 0.265 208 G C 0.212 175.082 174.900 -0.050 0.000 0.979 208 G CA 0.402 45.524 45.100 0.037 0.000 0.663 208 G HN 0.482 nan 8.290 nan 0.000 0.533 209 I N 0.755 121.270 120.570 -0.091 0.000 2.588 209 I HA 0.258 4.428 4.170 0.000 0.000 0.283 209 I C 0.809 176.917 176.117 -0.015 0.000 1.119 209 I CA -0.342 60.888 61.300 -0.117 0.000 1.419 209 I CB 1.205 39.126 38.000 -0.131 0.000 1.394 209 I HN -0.111 nan 8.210 nan 0.000 0.562 210 V N 7.928 127.948 119.914 0.177 0.000 2.407 210 V HA 0.427 4.547 4.120 0.000 0.000 0.278 210 V C 0.133 176.110 176.094 -0.195 0.000 1.037 210 V CA -0.401 61.850 62.300 -0.080 0.000 0.900 210 V CB 1.183 32.946 31.823 -0.099 0.000 0.983 210 V HN 0.459 nan 8.190 nan 0.000 0.459 211 L N 5.281 126.214 121.223 -0.484 0.000 2.354 211 L HA 0.641 4.981 4.340 0.000 0.000 0.264 211 L C -0.711 175.919 176.870 -0.400 0.000 1.008 211 L CA -0.732 53.835 54.840 -0.454 0.000 0.819 211 L CB 2.670 44.390 42.059 -0.566 0.000 1.339 211 L HN 0.423 nan 8.230 nan 0.000 0.420 212 I N 1.461 121.918 120.570 -0.188 0.000 2.307 212 I HA 0.119 4.289 4.170 0.000 0.000 0.289 212 I C -0.205 175.917 176.117 0.008 0.000 1.021 212 I CA -0.395 60.865 61.300 -0.067 0.000 1.224 212 I CB 1.213 39.190 38.000 -0.037 0.000 1.376 212 I HN 0.536 nan 8.210 nan 0.000 0.470 213 D N 6.786 127.253 120.400 0.112 0.000 2.389 213 D HA -0.046 4.594 4.640 0.000 0.000 0.263 213 D C 0.953 177.299 176.300 0.076 0.000 1.255 213 D CA 0.260 54.358 54.000 0.163 0.000 0.914 213 D CB 1.100 42.034 40.800 0.225 0.000 1.116 213 D HN 0.411 nan 8.370 nan 0.000 0.502 214 Q N 2.804 122.639 119.800 0.058 0.000 2.436 214 Q HA -0.087 4.253 4.340 0.000 0.000 0.209 214 Q C 0.700 176.708 176.000 0.013 0.000 0.965 214 Q CA 0.755 56.573 55.803 0.025 0.000 0.910 214 Q CB 0.242 28.995 28.738 0.024 0.000 0.980 214 Q HN 0.571 nan 8.270 nan 0.000 0.491 215 D N 0.179 120.595 120.400 0.027 0.000 2.146 215 D HA -0.058 4.582 4.640 0.000 0.000 0.209 215 D C 1.568 177.871 176.300 0.004 0.000 0.973 215 D CA 0.803 54.812 54.000 0.014 0.000 0.860 215 D CB 0.269 41.082 40.800 0.022 0.000 1.015 215 D HN -0.046 nan 8.370 nan 0.000 0.465 216 K N 0.319 120.731 120.400 0.021 0.000 2.288 216 K HA 0.012 4.332 4.320 0.000 0.000 0.201 216 K C 0.736 177.337 176.600 0.002 0.000 1.048 216 K CA -0.086 56.213 56.287 0.020 0.000 0.956 216 K CB -0.867 31.660 32.500 0.044 0.000 0.746 216 K HN 0.202 nan 8.250 nan 0.000 0.461 217 C N 2.593 121.890 119.300 -0.005 0.000 2.642 217 C HA 0.111 4.571 4.460 0.000 0.000 0.420 217 C C 1.342 176.245 174.990 -0.144 0.000 1.349 217 C CA -0.302 58.692 59.018 -0.039 0.000 1.821 217 C CB -0.152 27.579 27.740 -0.015 0.000 2.637 217 C HN 0.326 nan 8.230 nan 0.000 0.605 218 R N 3.082 123.394 120.500 -0.313 0.000 2.437 218 R HA 0.207 4.547 4.340 0.000 0.000 0.257 218 R C 1.469 177.355 176.300 -0.690 0.000 0.927 218 R CA 0.756 56.491 56.100 -0.607 0.000 1.078 218 R CB -0.054 29.648 30.300 -0.997 0.000 1.161 218 R HN 1.274 nan 8.270 nan 0.000 0.529 219 G N 1.032 109.634 108.800 -0.330 0.000 2.198 219 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 219 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 219 G C 0.444 175.353 174.900 0.015 0.000 1.042 219 G CA 0.313 45.391 45.100 -0.037 0.000 0.791 219 G HN 0.526 nan 8.290 nan 0.000 0.502 220 W N -0.085 121.276 121.300 0.102 0.000 2.699 220 W HA 0.153 4.813 4.660 0.000 0.000 0.249 220 W C 1.860 178.379 176.519 0.001 0.000 1.280 220 W CA -0.158 57.209 57.345 0.038 0.000 1.345 220 W CB 0.116 29.584 29.460 0.014 0.000 1.128 220 W HN 0.684 nan 8.180 nan 0.000 0.642 221 R N -0.761 119.868 120.500 0.214 0.000 3.387 221 R HA -0.282 4.058 4.340 0.000 0.000 0.254 221 R C 0.336 176.672 176.300 0.060 0.000 1.006 221 R CA 1.457 57.606 56.100 0.081 0.000 0.677 221 R CB -2.608 27.575 30.300 -0.194 0.000 1.063 221 R HN 0.174 nan 8.270 nan 0.000 0.453 222 M N -0.762 118.896 119.600 0.096 0.000 2.545 222 M HA 0.102 4.582 4.480 0.000 0.000 0.264 222 M C 2.371 178.684 176.300 0.022 0.000 1.155 222 M CA 1.128 56.455 55.300 0.044 0.000 1.162 222 M CB -1.003 31.614 32.600 0.029 0.000 1.330 222 M HN 0.604 nan 8.290 nan 0.000 0.479 223 C N 0.172 119.495 119.300 0.039 0.000 2.411 223 C HA -0.080 4.380 4.460 0.000 0.000 0.279 223 C C 2.551 177.530 174.990 -0.018 0.000 1.288 223 C CA 0.180 59.200 59.018 0.004 0.000 1.764 223 C CB -1.746 26.009 27.740 0.026 0.000 1.974 223 C HN 0.464 nan 8.230 nan 0.000 0.498 224 I N 1.688 122.264 120.570 0.011 0.000 2.264 224 I HA -0.186 3.984 4.170 0.000 0.000 0.248 224 I C 2.863 178.958 176.117 -0.037 0.000 1.111 224 I CA 2.071 63.367 61.300 -0.007 0.000 1.382 224 I CB -0.674 37.358 38.000 0.054 0.000 1.060 224 I HN 0.395 nan 8.210 nan 0.000 0.418 225 T N 0.155 114.701 114.554 -0.013 0.000 2.851 225 T HA -0.041 4.309 4.350 0.000 0.000 0.262 225 T C 1.956 176.601 174.700 -0.091 0.000 1.043 225 T CA 1.283 63.374 62.100 -0.015 0.000 1.140 225 T CB -0.550 68.350 68.868 0.054 0.000 0.872 225 T HN 0.551 nan 8.240 nan 0.000 0.446 226 G N 0.527 109.262 108.800 -0.107 0.000 2.469 226 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 226 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 226 G C 1.039 175.825 174.900 -0.190 0.000 1.150 226 G CA 0.735 45.726 45.100 -0.181 0.000 0.763 226 G HN 0.599 nan 8.290 nan 0.000 0.561 227 C N 3.575 122.798 119.300 -0.129 0.000 2.663 227 C HA 0.321 4.781 4.460 0.000 0.000 0.398 227 C C 0.061 174.962 174.990 -0.148 0.000 1.356 227 C CA -1.243 57.724 59.018 -0.086 0.000 1.629 227 C CB 0.632 28.334 27.740 -0.062 0.000 2.402 227 C HN 0.338 nan 8.230 nan 0.000 0.598 228 P HA -0.062 nan 4.420 nan 0.000 0.233 228 P C 0.352 177.419 177.300 -0.390 0.000 1.167 228 P CA 1.347 64.122 63.100 -0.542 0.000 0.770 228 P CB -0.070 31.003 31.700 -1.046 0.000 0.837 229 Y N -0.111 120.206 120.300 0.028 0.000 2.457 229 Y HA 0.210 4.760 4.550 0.000 0.000 0.263 229 Y C 1.031 176.755 175.900 -0.293 0.000 1.164 229 Y CA -0.201 57.895 58.100 -0.007 0.000 1.274 229 Y CB -0.135 38.316 38.460 -0.015 0.000 1.097 229 Y HN -0.234 nan 8.280 nan 0.000 0.523 230 K N 0.728 121.055 120.400 -0.122 0.000 3.148 230 K HA -0.224 4.096 4.320 0.000 0.000 0.267 230 K C 0.183 176.566 176.600 -0.361 0.000 0.996 230 K CA 0.396 56.527 56.287 -0.260 0.000 0.737 230 K CB -1.064 31.246 32.500 -0.317 0.000 1.308 230 K HN 0.329 nan 8.250 nan 0.000 0.470 231 K N -0.163 120.075 120.400 -0.271 0.000 2.372 231 K HA 0.274 4.594 4.320 0.000 0.000 0.200 231 K C 0.803 177.160 176.600 -0.406 0.000 1.022 231 K CA 0.019 56.138 56.287 -0.281 0.000 1.125 231 K CB 0.487 32.940 32.500 -0.078 0.000 0.855 231 K HN 0.314 nan 8.250 nan 0.000 0.524 232 I N 1.300 121.608 120.570 -0.437 0.000 2.354 232 I HA 0.200 4.370 4.170 0.000 0.000 0.292 232 I C -0.804 175.083 176.117 -0.384 0.000 0.989 232 I CA -0.941 60.193 61.300 -0.278 0.000 1.188 232 I CB 0.879 38.808 38.000 -0.119 0.000 1.342 232 I HN -0.088 nan 8.210 nan 0.000 0.457 233 Y N 5.469 125.844 120.300 0.124 0.000 2.341 233 Y HA 0.333 4.883 4.550 0.000 0.000 0.338 233 Y C -0.111 175.924 175.900 0.225 0.000 0.965 233 Y CA -0.812 57.374 58.100 0.145 0.000 1.108 233 Y CB 1.364 39.816 38.460 -0.013 0.000 1.180 233 Y HN 0.356 nan 8.280 nan 0.000 0.458 234 F N 4.510 124.630 119.950 0.283 0.000 2.538 234 F HA 0.123 4.650 4.527 0.000 0.000 0.371 234 F C 0.396 176.367 175.800 0.284 0.000 1.087 234 F CA -0.444 57.700 58.000 0.239 0.000 1.250 234 F CB 0.420 39.553 39.000 0.222 0.000 1.110 234 F HN 0.496 nan 8.300 nan 0.000 0.570 235 N N 7.872 126.312 118.700 -0.433 0.000 2.415 235 N HA -0.024 4.716 4.740 0.000 0.000 0.246 235 N C 1.001 176.109 175.510 -0.670 0.000 1.078 235 N CA -0.475 52.333 53.050 -0.402 0.000 0.942 235 N CB 0.233 38.496 38.487 -0.373 0.000 1.140 235 N HN 0.850 nan 8.380 nan 0.000 0.501 236 W N 3.893 125.068 121.300 -0.208 0.000 2.468 236 W HA -0.030 4.630 4.660 0.000 0.000 0.262 236 W C 0.955 177.423 176.519 -0.085 0.000 1.241 236 W CA 0.002 57.303 57.345 -0.073 0.000 1.232 236 W CB -0.150 29.355 29.460 0.075 0.000 1.124 236 W HN 0.482 nan 8.180 nan 0.000 0.597 237 K N 1.764 121.875 120.400 -0.481 0.000 2.121 237 K HA -0.102 4.218 4.320 0.000 0.000 0.203 237 K C 2.490 178.949 176.600 -0.235 0.000 1.041 237 K CA 1.627 57.690 56.287 -0.373 0.000 0.969 237 K CB -0.412 31.638 32.500 -0.750 0.000 0.799 237 K HN 0.001 nan 8.250 nan 0.000 0.456 238 S N -0.636 114.877 115.700 -0.311 0.000 2.453 238 S HA 0.067 4.537 4.470 0.000 0.000 0.231 238 S C 1.424 175.903 174.600 -0.202 0.000 1.005 238 S CA 0.785 58.853 58.200 -0.220 0.000 0.949 238 S CB -0.098 62.971 63.200 -0.218 0.000 0.774 238 S HN 0.598 nan 8.310 nan 0.000 0.510 239 G N 0.831 109.436 108.800 -0.324 0.000 2.148 239 G HA2 -0.245 3.715 3.960 0.000 0.000 0.254 239 G HA3 -0.245 3.715 3.960 0.000 0.000 0.254 239 G C -0.078 174.675 174.900 -0.244 0.000 0.981 239 G CA 0.500 45.462 45.100 -0.229 0.000 0.670 239 G HN 0.620 nan 8.290 nan 0.000 0.528 240 K N -0.095 120.076 120.400 -0.380 0.000 2.295 240 K HA 0.670 4.990 4.320 0.000 0.000 0.239 240 K C -0.216 176.270 176.600 -0.191 0.000 0.991 240 K CA -0.643 55.541 56.287 -0.171 0.000 0.845 240 K CB 1.772 34.206 32.500 -0.111 0.000 1.197 240 K HN 0.085 nan 8.250 nan 0.000 0.441 241 S N 0.994 116.712 115.700 0.031 0.000 2.616 241 S HA 0.300 4.770 4.470 0.000 0.000 0.277 241 S C -0.649 173.982 174.600 0.052 0.000 1.234 241 S CA -0.717 57.544 58.200 0.100 0.000 1.028 241 S CB 1.030 64.342 63.200 0.188 0.000 0.988 241 S HN 0.410 nan 8.310 nan 0.000 0.522 242 E N 0.646 120.907 120.200 0.102 0.000 2.416 242 E HA 0.602 4.952 4.350 0.000 0.000 0.273 242 E C -1.092 175.526 176.600 0.030 0.000 0.935 242 E CA -0.981 55.480 56.400 0.102 0.000 0.784 242 E CB 2.199 32.049 29.700 0.250 0.000 1.301 242 E HN 0.640 nan 8.360 nan 0.000 0.454 243 K N -1.053 119.130 120.400 -0.362 0.000 2.615 243 K HA 0.394 4.714 4.320 0.000 0.000 0.291 243 K C -0.709 175.024 176.600 -1.445 0.000 1.017 243 K CA -0.925 54.907 56.287 -0.758 0.000 0.882 243 K CB 1.132 33.418 32.500 -0.355 0.000 1.522 243 K HN 0.618 nan 8.250 nan 0.000 0.412 244 C N 2.330 120.910 119.300 -1.199 0.000 2.465 244 C HA 0.125 4.585 4.460 0.000 0.000 0.402 244 C C 1.507 176.329 174.990 -0.280 0.000 1.448 244 C CA -0.084 58.546 59.018 -0.646 0.000 1.589 244 C CB -1.608 26.085 27.740 -0.078 0.000 2.535 244 C HN 0.769 nan 8.230 nan 0.000 0.600 245 I N 3.160 123.580 120.570 -0.250 0.000 3.941 245 I HA 0.374 4.544 4.170 0.000 0.000 0.335 245 I C 0.744 176.904 176.117 0.072 0.000 1.402 245 I CA -0.386 60.878 61.300 -0.061 0.000 1.112 245 I CB -0.554 37.316 38.000 -0.217 0.000 1.043 245 I HN 0.674 nan 8.210 nan 0.000 0.395 246 F N 1.980 121.831 119.950 -0.166 0.000 3.090 246 F HA -0.338 4.189 4.527 0.000 0.000 0.282 246 F C 1.095 176.797 175.800 -0.163 0.000 0.923 246 F CA 0.125 57.974 58.000 -0.253 0.000 0.977 246 F CB -1.758 36.870 39.000 -0.620 0.000 0.954 246 F HN 0.513 nan 8.300 nan 0.000 0.695 247 C N 0.010 119.165 119.300 -0.241 0.000 3.860 247 C HA -0.310 4.150 4.460 0.000 0.000 0.292 247 C C 2.113 177.019 174.990 -0.140 0.000 1.445 247 C CA 1.058 59.955 59.018 -0.202 0.000 2.040 247 C CB -3.083 24.606 27.740 -0.085 0.000 1.314 247 C HN 0.854 nan 8.230 nan 0.000 0.678 248 Y N -0.001 120.244 120.300 -0.092 0.000 2.241 248 Y HA -0.088 4.462 4.550 0.000 0.000 0.286 248 Y C -0.351 175.553 175.900 0.007 0.000 1.166 248 Y CA 1.762 59.848 58.100 -0.023 0.000 1.203 248 Y CB -1.912 36.532 38.460 -0.026 0.000 0.977 248 Y HN 0.356 nan 8.280 nan 0.000 0.529 249 P HA -0.109 nan 4.420 nan 0.000 0.220 249 P C 1.080 178.385 177.300 0.007 0.000 1.148 249 P CA 2.047 65.098 63.100 -0.081 0.000 0.803 249 P CB 0.024 31.661 31.700 -0.106 0.000 0.782 250 R N -1.202 119.296 120.500 -0.003 0.000 2.075 250 R HA 0.100 4.440 4.340 0.000 0.000 0.220 250 R C 2.160 178.457 176.300 -0.005 0.000 1.118 250 R CA 0.704 56.798 56.100 -0.010 0.000 0.986 250 R CB -0.805 29.473 30.300 -0.036 0.000 0.884 250 R HN 0.115 nan 8.270 nan 0.000 0.439 251 I N 2.034 122.607 120.570 0.005 0.000 2.248 251 I HA -0.260 3.910 4.170 0.000 0.000 0.248 251 I C 1.896 178.045 176.117 0.053 0.000 1.107 251 I CA 1.625 62.946 61.300 0.035 0.000 1.373 251 I CB -0.875 37.190 38.000 0.108 0.000 1.055 251 I HN 0.279 nan 8.210 nan 0.000 0.418 252 E N 0.515 120.761 120.200 0.077 0.000 2.209 252 E HA -0.178 4.172 4.350 0.000 0.000 0.196 252 E C 1.804 178.411 176.600 0.013 0.000 0.993 252 E CA 1.365 57.805 56.400 0.067 0.000 0.819 252 E CB -0.056 29.710 29.700 0.110 0.000 0.745 252 E HN 0.509 nan 8.360 nan 0.000 0.477 253 A N -0.586 122.236 122.820 0.004 0.000 2.430 253 A HA 0.420 4.740 4.320 0.000 0.000 0.243 253 A C 1.355 178.927 177.584 -0.021 0.000 1.254 253 A CA 0.525 52.550 52.037 -0.020 0.000 0.914 253 A CB 0.341 19.334 19.000 -0.011 0.000 0.998 253 A HN 0.265 nan 8.150 nan 0.000 0.515 254 G N -1.084 107.710 108.800 -0.009 0.000 2.131 254 G HA2 -0.189 3.771 3.960 0.000 0.000 0.223 254 G HA3 -0.189 3.771 3.960 0.000 0.000 0.223 254 G C -0.005 174.897 174.900 0.005 0.000 0.990 254 G CA 0.286 45.387 45.100 0.002 0.000 0.671 254 G HN 0.506 nan 8.290 nan 0.000 0.521 255 Q N 0.274 120.064 119.800 -0.017 0.000 2.205 255 Q HA 0.638 4.978 4.340 0.000 0.000 0.249 255 Q C -2.140 173.780 176.000 -0.133 0.000 0.948 255 Q CA -1.719 54.056 55.803 -0.046 0.000 0.895 255 Q CB 1.285 29.996 28.738 -0.044 0.000 1.249 255 Q HN 0.253 nan 8.270 nan 0.000 0.458 256 P HA 0.098 nan 4.420 nan 0.000 0.274 256 P C -0.758 176.309 177.300 -0.389 0.000 1.246 256 P CA -0.452 62.358 63.100 -0.484 0.000 0.795 256 P CB 0.355 31.411 31.700 -1.073 0.000 1.006 257 T N -2.272 112.010 114.554 -0.453 0.000 2.802 257 T HA 0.059 4.409 4.350 0.000 0.000 0.305 257 T C 1.356 175.897 174.700 -0.265 0.000 1.053 257 T CA -0.432 61.437 62.100 -0.384 0.000 1.058 257 T CB -0.157 68.371 68.868 -0.567 0.000 0.988 257 T HN 0.041 nan 8.240 nan 0.000 0.539 258 V N 1.247 121.090 119.914 -0.118 0.000 2.295 258 V HA -0.216 3.904 4.120 0.000 0.000 0.246 258 V C 3.113 179.161 176.094 -0.076 0.000 1.049 258 V CA 2.245 64.501 62.300 -0.072 0.000 1.024 258 V CB -1.253 30.575 31.823 0.009 0.000 0.648 258 V HN 1.199 nan 8.190 nan 0.000 0.447 259 C N -1.389 117.881 119.300 -0.051 0.000 2.432 259 C HA -0.034 4.426 4.460 0.000 0.000 0.282 259 C C 2.839 177.798 174.990 -0.052 0.000 1.388 259 C CA 0.501 59.508 59.018 -0.020 0.000 1.777 259 C CB -1.330 26.427 27.740 0.028 0.000 1.882 259 C HN 0.465 nan 8.230 nan 0.000 0.520 260 S N 0.876 116.484 115.700 -0.153 0.000 2.348 260 S HA -0.128 4.342 4.470 0.000 0.000 0.219 260 S C 1.958 176.447 174.600 -0.186 0.000 1.033 260 S CA 1.427 59.524 58.200 -0.172 0.000 0.974 260 S CB -0.436 62.536 63.200 -0.380 0.000 0.868 260 S HN 0.796 nan 8.310 nan 0.000 0.459 261 E N 0.677 120.659 120.200 -0.362 0.000 2.208 261 E HA -0.105 4.245 4.350 0.000 0.000 0.193 261 E C 1.503 178.118 176.600 0.025 0.000 0.988 261 E CA 1.358 57.641 56.400 -0.194 0.000 0.828 261 E CB 0.055 29.630 29.700 -0.210 0.000 0.763 261 E HN 0.622 nan 8.360 nan 0.000 0.478 262 T N -1.946 112.603 114.554 -0.009 0.000 3.086 262 T HA 0.063 4.413 4.350 0.000 0.000 0.250 262 T C 0.772 175.495 174.700 0.039 0.000 1.074 262 T CA -0.309 61.803 62.100 0.019 0.000 0.988 262 T CB -0.491 68.376 68.868 -0.002 0.000 0.988 262 T HN 0.124 nan 8.240 nan 0.000 0.530 263 C N 2.731 122.065 119.300 0.056 0.000 2.610 263 C HA 0.361 4.821 4.460 0.000 0.000 0.382 263 C C 2.046 177.069 174.990 0.055 0.000 1.287 263 C CA -0.571 58.481 59.018 0.056 0.000 1.640 263 C CB -1.515 26.265 27.740 0.068 0.000 2.335 263 C HN 0.493 nan 8.230 nan 0.000 0.577 264 V N 6.245 126.182 119.914 0.039 0.000 2.515 264 V HA -0.035 4.085 4.120 0.000 0.000 0.250 264 V C 2.450 178.563 176.094 0.030 0.000 1.058 264 V CA 2.382 64.701 62.300 0.033 0.000 1.064 264 V CB -0.972 30.865 31.823 0.023 0.000 0.675 264 V HN 1.048 nan 8.190 nan 0.000 0.461 265 G N -0.692 108.127 108.800 0.032 0.000 2.744 265 G HA2 -0.092 3.868 3.960 0.000 0.000 0.211 265 G HA3 -0.092 3.868 3.960 0.000 0.000 0.211 265 G C 0.827 175.747 174.900 0.032 0.000 1.143 265 G CA -0.005 45.117 45.100 0.037 0.000 0.788 265 G HN 0.539 nan 8.290 nan 0.000 0.534 266 R N -0.744 119.765 120.500 0.015 0.000 3.332 266 R HA -0.188 4.152 4.340 0.000 0.000 0.263 266 R C 1.169 177.436 176.300 -0.056 0.000 1.053 266 R CA 0.845 56.918 56.100 -0.045 0.000 0.705 266 R CB -2.463 27.805 30.300 -0.053 0.000 1.166 266 R HN 0.664 nan 8.270 nan 0.000 0.427 267 I N -2.820 117.754 120.570 0.007 0.000 4.070 267 I HA 0.126 4.296 4.170 0.000 0.000 0.328 267 I C 0.330 176.518 176.117 0.118 0.000 1.298 267 I CA 0.011 61.376 61.300 0.107 0.000 1.173 267 I CB 0.306 38.394 38.000 0.146 0.000 1.051 267 I HN 0.057 nan 8.210 nan 0.000 0.409 268 R N 1.357 121.846 120.500 -0.018 0.000 2.265 268 R HA 0.496 4.836 4.340 0.000 0.000 0.319 268 R C -1.685 174.534 176.300 -0.136 0.000 1.006 268 R CA -0.461 55.672 56.100 0.054 0.000 0.880 268 R CB 1.114 31.479 30.300 0.108 0.000 1.077 268 R HN 0.156 nan 8.270 nan 0.000 0.454 269 Y N 2.278 122.649 120.300 0.119 0.000 2.429 269 Y HA 0.451 5.001 4.550 0.000 0.000 0.342 269 Y C 0.021 176.016 175.900 0.159 0.000 1.004 269 Y CA -0.897 57.267 58.100 0.106 0.000 1.075 269 Y CB 1.829 40.327 38.460 0.065 0.000 1.214 269 Y HN 0.251 nan 8.280 nan 0.000 0.455 270 L N 2.451 123.868 121.223 0.323 0.000 2.362 270 L HA 0.908 5.248 4.340 0.000 0.000 0.275 270 L C -0.087 176.892 176.870 0.182 0.000 0.998 270 L CA -0.586 54.402 54.840 0.246 0.000 0.820 270 L CB 2.137 44.332 42.059 0.227 0.000 1.270 270 L HN 0.848 nan 8.230 nan 0.000 0.415 271 G N 1.768 110.633 108.800 0.109 0.000 2.703 271 G HA2 0.499 4.459 3.960 0.000 0.000 0.294 271 G HA3 0.499 4.459 3.960 0.000 0.000 0.294 271 G C -1.449 173.443 174.900 -0.014 0.000 1.451 271 G CA -0.558 44.572 45.100 0.050 0.000 0.869 271 G HN 0.224 nan 8.290 nan 0.000 0.516 272 V N 1.087 120.985 119.914 -0.026 0.000 2.715 272 V HA 0.399 4.519 4.120 0.000 0.000 0.299 272 V C 0.296 176.317 176.094 -0.122 0.000 1.054 272 V CA 0.040 62.305 62.300 -0.058 0.000 1.077 272 V CB 1.093 32.891 31.823 -0.040 0.000 0.972 272 V HN 0.540 nan 8.190 nan 0.000 0.484 273 L N 5.251 126.384 121.223 -0.150 0.000 2.385 273 L HA 0.552 4.892 4.340 0.000 0.000 0.273 273 L C -0.733 176.101 176.870 -0.060 0.000 0.990 273 L CA -0.490 54.213 54.840 -0.229 0.000 0.821 273 L CB 1.957 43.673 42.059 -0.571 0.000 1.279 273 L HN 0.425 nan 8.230 nan 0.000 0.412 274 L N 3.847 125.051 121.223 -0.033 0.000 2.289 274 L HA 0.494 4.834 4.340 0.000 0.000 0.285 274 L C -0.892 176.070 176.870 0.154 0.000 1.049 274 L CA -0.689 54.152 54.840 0.001 0.000 0.804 274 L CB 1.055 43.078 42.059 -0.060 0.000 1.195 274 L HN 0.488 nan 8.230 nan 0.000 0.428 275 Y N -0.281 120.055 120.300 0.060 0.000 2.576 275 Y HA 0.525 5.075 4.550 0.000 0.000 0.346 275 Y C -0.893 175.047 175.900 0.068 0.000 1.018 275 Y CA -1.635 56.544 58.100 0.131 0.000 1.050 275 Y CB 1.253 39.835 38.460 0.205 0.000 1.280 275 Y HN 0.420 nan 8.280 nan 0.000 0.474 276 D N 1.958 122.466 120.400 0.180 0.000 2.411 276 D HA 0.364 5.004 4.640 0.000 0.000 0.225 276 D C 0.816 177.209 176.300 0.154 0.000 1.156 276 D CA 0.117 54.156 54.000 0.064 0.000 0.874 276 D CB 1.420 42.251 40.800 0.051 0.000 1.034 276 D HN 0.860 nan 8.370 nan 0.000 0.502 277 A N 3.877 126.749 122.820 0.088 0.000 2.024 277 A HA -0.177 4.143 4.320 0.000 0.000 0.220 277 A C 1.699 179.347 177.584 0.106 0.000 1.164 277 A CA 1.095 53.252 52.037 0.200 0.000 0.643 277 A CB -0.103 18.967 19.000 0.117 0.000 0.806 277 A HN 0.527 nan 8.150 nan 0.000 0.451 278 D N -0.483 119.947 120.400 0.049 0.000 2.348 278 D HA 0.102 4.742 4.640 0.000 0.000 0.216 278 D C 1.706 178.018 176.300 0.020 0.000 0.970 278 D CA 1.076 55.092 54.000 0.026 0.000 0.889 278 D CB 0.019 40.823 40.800 0.008 0.000 0.912 278 D HN 0.462 nan 8.370 nan 0.000 0.524 279 A N -0.289 122.550 122.820 0.032 0.000 2.267 279 A HA 0.159 4.479 4.320 0.000 0.000 0.213 279 A C 2.059 179.640 177.584 -0.005 0.000 1.192 279 A CA -0.246 51.797 52.037 0.009 0.000 0.851 279 A CB -0.114 18.891 19.000 0.009 0.000 0.881 279 A HN 0.099 nan 8.150 nan 0.000 0.494 280 I N -0.190 120.389 120.570 0.015 0.000 2.151 280 I HA -0.282 3.888 4.170 0.000 0.000 0.243 280 I C 2.628 178.697 176.117 -0.080 0.000 1.080 280 I CA 1.810 63.097 61.300 -0.021 0.000 1.339 280 I CB -0.031 37.973 38.000 0.007 0.000 1.039 280 I HN 0.398 nan 8.210 nan 0.000 0.409 281 E N 1.120 121.271 120.200 -0.082 0.000 2.072 281 E HA -0.249 4.101 4.350 0.000 0.000 0.191 281 E C 2.278 178.813 176.600 -0.107 0.000 0.985 281 E CA 1.227 57.551 56.400 -0.126 0.000 0.801 281 E CB -0.056 29.584 29.700 -0.101 0.000 0.750 281 E HN 0.358 nan 8.360 nan 0.000 0.452 282 R N 0.171 120.629 120.500 -0.071 0.000 2.081 282 R HA -0.117 4.223 4.340 0.000 0.000 0.235 282 R C 2.302 178.561 176.300 -0.068 0.000 1.131 282 R CA 1.645 57.709 56.100 -0.060 0.000 0.960 282 R CB -0.310 29.964 30.300 -0.042 0.000 0.856 282 R HN 0.149 nan 8.270 nan 0.000 0.436 283 A N 0.482 123.258 122.820 -0.073 0.000 1.873 283 A HA -0.038 4.282 4.320 0.000 0.000 0.215 283 A C 2.321 179.854 177.584 -0.085 0.000 1.186 283 A CA 1.557 53.548 52.037 -0.077 0.000 0.616 283 A CB -0.857 18.092 19.000 -0.086 0.000 0.823 283 A HN 0.522 nan 8.150 nan 0.000 0.442 284 A N 0.045 122.795 122.820 -0.116 0.000 2.121 284 A HA 0.056 4.376 4.320 0.000 0.000 0.218 284 A C 2.048 179.550 177.584 -0.136 0.000 1.154 284 A CA 1.740 53.690 52.037 -0.145 0.000 0.679 284 A CB -0.608 18.234 19.000 -0.263 0.000 0.795 284 A HN 0.982 nan 8.150 nan 0.000 0.458 285 S N -1.492 114.138 115.700 -0.116 0.000 2.582 285 S HA 0.166 4.636 4.470 0.000 0.000 0.234 285 S C 0.584 175.155 174.600 -0.048 0.000 0.961 285 S CA 0.298 58.448 58.200 -0.083 0.000 0.953 285 S CB -0.768 62.381 63.200 -0.086 0.000 0.800 285 S HN 0.300 nan 8.310 nan 0.000 0.471 286 T N 1.961 116.489 114.554 -0.044 0.000 2.928 286 T HA 0.072 4.422 4.350 0.000 0.000 0.305 286 T C 1.149 175.839 174.700 -0.018 0.000 1.035 286 T CA 0.198 62.280 62.100 -0.031 0.000 1.145 286 T CB 0.682 69.531 68.868 -0.032 0.000 0.963 286 T HN 0.609 nan 8.240 nan 0.000 0.545 287 E N 3.620 123.812 120.200 -0.013 0.000 2.049 287 E HA -0.215 4.135 4.350 0.000 0.000 0.198 287 E C 0.735 177.335 176.600 -0.001 0.000 1.007 287 E CA 0.994 57.391 56.400 -0.006 0.000 0.809 287 E CB 0.040 29.737 29.700 -0.005 0.000 0.749 287 E HN 0.595 nan 8.360 nan 0.000 0.450 288 N N 0.531 119.229 118.700 -0.002 0.000 2.444 288 N HA -0.044 4.696 4.740 0.000 0.000 0.271 288 N C 0.145 175.658 175.510 0.004 0.000 1.069 288 N CA 0.106 53.157 53.050 0.001 0.000 0.965 288 N CB 1.182 39.669 38.487 -0.000 0.000 1.092 288 N HN 0.253 nan 8.380 nan 0.000 0.476 289 E N 2.519 122.724 120.200 0.007 0.000 2.338 289 E HA -0.122 4.228 4.350 0.000 0.000 0.197 289 E C 0.506 177.110 176.600 0.007 0.000 1.007 289 E CA 0.916 57.322 56.400 0.010 0.000 0.849 289 E CB 0.038 29.746 29.700 0.014 0.000 0.774 289 E HN 0.526 nan 8.360 nan 0.000 0.506 290 K N 0.430 120.833 120.400 0.006 0.000 2.525 290 K HA -0.031 4.289 4.320 0.000 0.000 0.192 290 K C 0.585 177.205 176.600 0.033 0.000 1.029 290 K CA 0.625 56.919 56.287 0.013 0.000 1.029 290 K CB 0.276 32.780 32.500 0.007 0.000 0.814 290 K HN 0.101 nan 8.250 nan 0.000 0.503 291 D N 0.350 120.761 120.400 0.018 0.000 2.379 291 D HA 0.052 4.692 4.640 0.000 0.000 0.208 291 D C 1.581 177.880 176.300 -0.001 0.000 1.065 291 D CA 0.202 54.205 54.000 0.006 0.000 0.848 291 D CB 0.293 41.086 40.800 -0.012 0.000 0.949 291 D HN 0.077 nan 8.370 nan 0.000 0.509 292 L N 0.375 121.608 121.223 0.016 0.000 2.042 292 L HA -0.226 4.114 4.340 0.000 0.000 0.210 292 L C 2.419 179.310 176.870 0.036 0.000 1.076 292 L CA 1.138 55.986 54.840 0.014 0.000 0.749 292 L CB -0.519 41.554 42.059 0.024 0.000 0.893 292 L HN 0.090 nan 8.230 nan 0.000 0.432 293 Y N 1.123 121.384 120.300 -0.064 0.000 2.070 293 Y HA -0.363 4.187 4.550 0.000 0.000 0.280 293 Y C 2.708 178.602 175.900 -0.010 0.000 1.148 293 Y CA 2.178 60.234 58.100 -0.073 0.000 1.125 293 Y CB -0.684 37.705 38.460 -0.119 0.000 0.975 293 Y HN 0.137 nan 8.280 nan 0.000 0.492 294 Q N 0.407 119.957 119.800 -0.418 0.000 2.119 294 Q HA -0.129 4.211 4.340 0.000 0.000 0.201 294 Q C 2.154 177.997 176.000 -0.262 0.000 0.972 294 Q CA 1.607 57.128 55.803 -0.471 0.000 0.847 294 Q CB -0.228 28.337 28.738 -0.287 0.000 0.903 294 Q HN 0.262 nan 8.270 nan 0.000 0.433 295 R N 0.046 120.449 120.500 -0.162 0.000 2.120 295 R HA -0.137 4.203 4.340 0.000 0.000 0.234 295 R C 2.064 178.257 176.300 -0.178 0.000 1.123 295 R CA 1.591 57.612 56.100 -0.133 0.000 0.975 295 R CB -0.487 29.760 30.300 -0.087 0.000 0.866 295 R HN 0.572 nan 8.270 nan 0.000 0.446 296 Q N 0.389 120.076 119.800 -0.188 0.000 2.083 296 Q HA -0.011 4.329 4.340 0.000 0.000 0.198 296 Q C 2.154 177.760 176.000 -0.657 0.000 0.969 296 Q CA 0.799 56.412 55.803 -0.317 0.000 0.838 296 Q CB 0.023 28.701 28.738 -0.100 0.000 0.900 296 Q HN 0.255 nan 8.270 nan 0.000 0.436 297 L N 1.011 121.968 121.223 -0.443 0.000 2.127 297 L HA -0.227 4.113 4.340 0.000 0.000 0.211 297 L C 1.576 178.272 176.870 -0.289 0.000 1.089 297 L CA 1.093 55.693 54.840 -0.400 0.000 0.757 297 L CB -0.336 41.588 42.059 -0.225 0.000 0.899 297 L HN 0.257 nan 8.230 nan 0.000 0.434 298 D N -0.860 119.399 120.400 -0.236 0.000 2.312 298 D HA -0.091 4.549 4.640 0.000 0.000 0.211 298 D C 2.093 178.336 176.300 -0.095 0.000 0.964 298 D CA 0.726 54.649 54.000 -0.127 0.000 0.877 298 D CB 0.194 40.929 40.800 -0.108 0.000 0.924 298 D HN 0.154 nan 8.370 nan 0.000 0.515 299 V N 0.195 120.002 119.914 -0.178 0.000 3.235 299 V HA 0.037 4.157 4.120 0.000 0.000 0.259 299 V C 0.855 177.021 176.094 0.119 0.000 1.133 299 V CA 0.221 62.486 62.300 -0.059 0.000 1.128 299 V CB -0.289 31.470 31.823 -0.106 0.000 0.757 299 V HN 0.072 nan 8.190 nan 0.000 0.469 300 F N 0.476 120.453 119.950 0.044 0.000 2.429 300 F HA 0.404 4.931 4.527 0.000 0.000 0.348 300 F C 0.162 176.012 175.800 0.083 0.000 1.109 300 F CA -0.518 57.522 58.000 0.066 0.000 1.232 300 F CB 0.622 39.627 39.000 0.008 0.000 1.157 300 F HN -0.034 nan 8.300 nan 0.000 0.564 301 L N 1.913 123.302 121.223 0.277 0.000 2.334 301 L HA 0.311 4.651 4.340 0.000 0.000 0.272 301 L C -0.360 176.566 176.870 0.093 0.000 1.020 301 L CA -1.063 53.864 54.840 0.144 0.000 0.812 301 L CB 1.315 43.409 42.059 0.059 0.000 1.264 301 L HN 0.468 nan 8.230 nan 0.000 0.439 302 D N 3.565 123.993 120.400 0.047 0.000 2.338 302 D HA 0.091 4.732 4.640 0.000 0.000 0.255 302 D C -1.546 174.644 176.300 -0.184 0.000 1.237 302 D CA -1.879 52.080 54.000 -0.068 0.000 0.883 302 D CB 1.282 42.090 40.800 0.013 0.000 1.087 302 D HN 0.224 nan 8.370 nan 0.000 0.485 303 P HA -0.059 nan 4.420 nan 0.000 0.230 303 P C 0.073 177.261 177.300 -0.186 0.000 1.158 303 P CA 0.655 63.598 63.100 -0.263 0.000 0.769 303 P CB 0.310 31.805 31.700 -0.343 0.000 0.807 304 N N -0.616 117.979 118.700 -0.175 0.000 2.280 304 N HA 0.005 4.745 4.740 0.000 0.000 0.192 304 N C 0.241 175.710 175.510 -0.068 0.000 1.109 304 N CA -0.134 52.852 53.050 -0.107 0.000 0.855 304 N CB -0.061 38.370 38.487 -0.094 0.000 0.974 304 N HN 0.011 nan 8.380 nan 0.000 0.482 305 D N 1.358 121.718 120.400 -0.067 0.000 2.336 305 D HA 0.068 4.708 4.640 0.000 0.000 0.249 305 D C -1.486 174.790 176.300 -0.040 0.000 1.213 305 D CA -2.343 51.633 54.000 -0.041 0.000 0.870 305 D CB 1.297 42.079 40.800 -0.031 0.000 1.076 305 D HN 0.073 nan 8.370 nan 0.000 0.483 306 P HA -0.188 nan 4.420 nan 0.000 0.219 306 P C 1.218 178.500 177.300 -0.029 0.000 1.146 306 P CA 0.955 64.037 63.100 -0.030 0.000 0.808 306 P CB 0.411 32.097 31.700 -0.023 0.000 0.779 307 K N 0.232 120.617 120.400 -0.025 0.000 2.057 307 K HA -0.078 4.242 4.320 0.000 0.000 0.206 307 K C 1.923 178.506 176.600 -0.029 0.000 1.050 307 K CA 1.172 57.445 56.287 -0.023 0.000 0.935 307 K CB -0.342 32.147 32.500 -0.018 0.000 0.715 307 K HN -0.086 nan 8.250 nan 0.000 0.439 308 V N 1.544 121.438 119.914 -0.033 0.000 2.379 308 V HA -0.223 3.897 4.120 0.000 0.000 0.245 308 V C 2.249 178.312 176.094 -0.051 0.000 1.044 308 V CA 1.551 63.826 62.300 -0.041 0.000 1.036 308 V CB -0.287 31.509 31.823 -0.045 0.000 0.664 308 V HN 0.307 nan 8.190 nan 0.000 0.453 309 I N -0.025 120.514 120.570 -0.052 0.000 2.163 309 I HA -0.272 3.898 4.170 0.000 0.000 0.243 309 I C 2.541 178.630 176.117 -0.047 0.000 1.085 309 I CA 1.800 63.068 61.300 -0.053 0.000 1.347 309 I CB -0.423 37.547 38.000 -0.050 0.000 1.044 309 I HN 0.372 nan 8.210 nan 0.000 0.408 310 E N 0.155 120.331 120.200 -0.039 0.000 2.110 310 E HA -0.301 4.049 4.350 0.000 0.000 0.193 310 E C 2.109 178.686 176.600 -0.038 0.000 0.988 310 E CA 1.195 57.574 56.400 -0.035 0.000 0.804 310 E CB -0.093 29.590 29.700 -0.029 0.000 0.745 310 E HN 0.376 nan 8.360 nan 0.000 0.458 311 Q N 0.921 120.698 119.800 -0.040 0.000 2.079 311 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 311 Q C 1.951 177.919 176.000 -0.052 0.000 0.974 311 Q CA 1.746 57.524 55.803 -0.042 0.000 0.840 311 Q CB -0.275 28.439 28.738 -0.040 0.000 0.898 311 Q HN 0.230 nan 8.270 nan 0.000 0.430 312 A N 0.400 123.185 122.820 -0.059 0.000 1.883 312 A HA -0.173 4.147 4.320 0.000 0.000 0.217 312 A C 2.150 179.695 177.584 -0.065 0.000 1.186 312 A CA 1.645 53.640 52.037 -0.070 0.000 0.624 312 A CB -0.832 18.124 19.000 -0.073 0.000 0.822 312 A HN 0.498 nan 8.150 nan 0.000 0.444 313 I N -0.641 119.895 120.570 -0.057 0.000 2.179 313 I HA -0.275 3.895 4.170 0.000 0.000 0.242 313 I C 2.569 178.656 176.117 -0.050 0.000 1.088 313 I CA 1.896 63.163 61.300 -0.054 0.000 1.357 313 I CB -0.258 37.713 38.000 -0.048 0.000 1.051 313 I HN 0.385 nan 8.210 nan 0.000 0.409 314 K N 0.763 121.136 120.400 -0.045 0.000 2.063 314 K HA -0.225 4.095 4.320 0.000 0.000 0.208 314 K C 1.118 177.692 176.600 -0.044 0.000 1.048 314 K CA 1.773 58.036 56.287 -0.040 0.000 0.928 314 K CB -0.015 32.463 32.500 -0.036 0.000 0.713 314 K HN 0.231 nan 8.250 nan 0.000 0.442 315 D N -0.780 119.589 120.400 -0.052 0.000 2.336 315 D HA 0.055 4.695 4.640 0.000 0.000 0.229 315 D C 0.773 177.038 176.300 -0.059 0.000 1.061 315 D CA 0.946 54.912 54.000 -0.057 0.000 0.875 315 D CB 0.530 41.287 40.800 -0.071 0.000 0.904 315 D HN 0.546 nan 8.370 nan 0.000 0.525 316 G N 0.628 109.393 108.800 -0.057 0.000 2.157 316 G HA2 -0.248 3.712 3.960 0.000 0.000 0.248 316 G HA3 -0.248 3.712 3.960 0.000 0.000 0.248 316 G C 0.273 175.131 174.900 -0.070 0.000 0.979 316 G CA -0.403 44.661 45.100 -0.059 0.000 0.650 316 G HN 0.250 nan 8.290 nan 0.000 0.529 317 I N 1.599 122.125 120.570 -0.074 0.000 2.533 317 I HA 0.242 4.412 4.170 0.000 0.000 0.284 317 I C -1.558 174.504 176.117 -0.091 0.000 1.109 317 I CA -2.622 58.633 61.300 -0.076 0.000 1.412 317 I CB 0.099 38.054 38.000 -0.076 0.000 1.396 317 I HN -0.111 nan 8.210 nan 0.000 0.543 318 P HA 0.135 nan 4.420 nan 0.000 0.269 318 P C 1.117 178.347 177.300 -0.116 0.000 1.215 318 P CA -0.235 62.743 63.100 -0.203 0.000 0.780 318 P CB 0.774 32.239 31.700 -0.391 0.000 0.898 319 L N 1.392 122.549 121.223 -0.110 0.000 2.042 319 L HA -0.226 4.114 4.340 0.000 0.000 0.210 319 L C 2.309 179.173 176.870 -0.010 0.000 1.076 319 L CA 2.288 57.097 54.840 -0.052 0.000 0.749 319 L CB -1.044 40.990 42.059 -0.042 0.000 0.893 319 L HN 0.468 nan 8.230 nan 0.000 0.432 320 S N -0.982 114.740 115.700 0.037 0.000 2.447 320 S HA -0.090 4.380 4.470 0.000 0.000 0.233 320 S C 1.834 176.478 174.600 0.074 0.000 1.006 320 S CA 0.922 59.177 58.200 0.092 0.000 0.957 320 S CB -0.511 62.808 63.200 0.198 0.000 0.773 320 S HN 0.186 nan 8.310 nan 0.000 0.507 321 V N 1.715 121.666 119.914 0.062 0.000 2.407 321 V HA 0.014 4.134 4.120 0.000 0.000 0.245 321 V C 2.401 178.489 176.094 -0.010 0.000 1.041 321 V CA 1.391 63.713 62.300 0.037 0.000 1.040 321 V CB -0.630 31.214 31.823 0.035 0.000 0.671 321 V HN 0.469 nan 8.190 nan 0.000 0.455 322 I N 0.306 120.860 120.570 -0.028 0.000 2.226 322 I HA -0.260 3.910 4.170 0.000 0.000 0.245 322 I C 2.621 178.708 176.117 -0.051 0.000 1.100 322 I CA 1.984 63.252 61.300 -0.053 0.000 1.374 322 I CB -0.329 37.638 38.000 -0.056 0.000 1.057 322 I HN 0.432 nan 8.210 nan 0.000 0.413 323 E N 1.523 121.707 120.200 -0.026 0.000 2.085 323 E HA -0.271 4.079 4.350 0.000 0.000 0.194 323 E C 2.247 178.837 176.600 -0.016 0.000 0.994 323 E CA 1.496 57.885 56.400 -0.018 0.000 0.801 323 E CB -0.051 29.651 29.700 0.004 0.000 0.743 323 E HN 0.481 nan 8.360 nan 0.000 0.453 324 A N 1.247 124.065 122.820 -0.003 0.000 1.902 324 A HA -0.053 4.267 4.320 0.000 0.000 0.217 324 A C 2.426 179.992 177.584 -0.031 0.000 1.181 324 A CA 1.719 53.759 52.037 0.004 0.000 0.623 324 A CB -0.771 18.243 19.000 0.023 0.000 0.818 324 A HN 0.435 nan 8.150 nan 0.000 0.443 325 A N -0.620 122.161 122.820 -0.064 0.000 2.024 325 A HA -0.212 4.108 4.320 0.000 0.000 0.220 325 A C 2.013 179.485 177.584 -0.187 0.000 1.164 325 A CA 1.623 53.584 52.037 -0.127 0.000 0.643 325 A CB -0.514 18.398 19.000 -0.146 0.000 0.806 325 A HN 0.677 nan 8.150 nan 0.000 0.451 326 Q N -0.617 119.098 119.800 -0.142 0.000 2.436 326 Q HA -0.096 4.244 4.340 0.000 0.000 0.209 326 Q C 0.880 176.818 176.000 -0.103 0.000 0.965 326 Q CA 1.148 56.860 55.803 -0.152 0.000 0.910 326 Q CB 0.035 28.713 28.738 -0.100 0.000 0.980 326 Q HN 0.967 nan 8.270 nan 0.000 0.491 327 Q N -0.558 119.209 119.800 -0.055 0.000 2.129 327 Q HA 0.269 4.609 4.340 0.000 0.000 0.274 327 Q C -0.433 175.575 176.000 0.012 0.000 0.854 327 Q CA -0.216 55.590 55.803 0.005 0.000 1.123 327 Q CB 0.856 29.630 28.738 0.059 0.000 1.226 327 Q HN -0.110 nan 8.270 nan 0.000 0.454 328 S N 2.827 118.495 115.700 -0.053 0.000 2.455 328 S HA 0.185 4.655 4.470 0.000 0.000 0.278 328 S C -1.316 173.226 174.600 -0.095 0.000 1.216 328 S CA -1.248 56.928 58.200 -0.040 0.000 1.055 328 S CB 0.842 64.003 63.200 -0.065 0.000 0.939 328 S HN 0.229 nan 8.310 nan 0.000 0.494 329 P HA -0.057 nan 4.420 nan 0.000 0.221 329 P C 1.469 178.635 177.300 -0.222 0.000 1.150 329 P CA 0.634 63.621 63.100 -0.189 0.000 0.800 329 P CB 0.026 31.835 31.700 0.181 0.000 0.787 330 V N -0.679 119.171 119.914 -0.106 0.000 2.358 330 V HA -0.235 3.885 4.120 0.000 0.000 0.246 330 V C 2.608 178.551 176.094 -0.252 0.000 1.047 330 V CA 1.631 63.839 62.300 -0.152 0.000 1.035 330 V CB -1.479 30.267 31.823 -0.127 0.000 0.658 330 V HN -0.009 nan 8.190 nan 0.000 0.452 331 Y N 1.195 121.285 120.300 -0.350 0.000 2.181 331 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 331 Y C 2.487 178.125 175.900 -0.436 0.000 1.146 331 Y CA 1.818 59.695 58.100 -0.372 0.000 1.164 331 Y CB -0.095 38.178 38.460 -0.312 0.000 0.982 331 Y HN 0.168 nan 8.280 nan 0.000 0.515 332 K N -0.410 119.704 120.400 -0.477 0.000 2.057 332 K HA -0.188 4.132 4.320 0.000 0.000 0.207 332 K C 2.038 178.007 176.600 -1.053 0.000 1.049 332 K CA 2.030 57.702 56.287 -1.024 0.000 0.931 332 K CB -0.230 31.344 32.500 -1.543 0.000 0.714 332 K HN 0.406 nan 8.250 nan 0.000 0.440 333 M N -0.022 119.229 119.600 -0.582 0.000 2.200 333 M HA -0.057 4.423 4.480 0.000 0.000 0.265 333 M C 2.342 178.612 176.300 -0.051 0.000 1.066 333 M CA 1.287 56.496 55.300 -0.152 0.000 1.127 333 M CB -0.080 32.488 32.600 -0.055 0.000 1.379 333 M HN 0.192 nan 8.290 nan 0.000 0.420 334 A N -0.192 122.538 122.820 -0.150 0.000 1.903 334 A HA 0.030 4.351 4.320 0.000 0.000 0.213 334 A C 2.108 179.658 177.584 -0.056 0.000 1.185 334 A CA 0.927 52.967 52.037 0.005 0.000 0.628 334 A CB -0.102 18.761 19.000 -0.230 0.000 0.830 334 A HN 0.322 nan 8.150 nan 0.000 0.446 335 M N -0.950 118.413 119.600 -0.396 0.000 2.552 335 M HA 0.089 4.569 4.480 0.000 0.000 0.264 335 M C 1.730 177.812 176.300 -0.363 0.000 1.159 335 M CA 0.977 55.998 55.300 -0.466 0.000 1.176 335 M CB -0.780 31.174 32.600 -1.077 0.000 1.327 335 M HN 0.495 nan 8.290 nan 0.000 0.481 336 E N -0.745 119.178 120.200 -0.462 0.000 2.079 336 E HA -0.082 4.268 4.350 0.000 0.000 0.191 336 E C 1.776 178.332 176.600 -0.072 0.000 0.961 336 E CA 0.642 56.853 56.400 -0.316 0.000 0.823 336 E CB 0.156 29.544 29.700 -0.519 0.000 0.789 336 E HN 0.456 nan 8.360 nan 0.000 0.459 337 W N 0.747 122.010 121.300 -0.061 0.000 2.863 337 W HA 0.162 4.822 4.660 0.000 0.000 0.258 337 W C 0.200 176.724 176.519 0.007 0.000 1.298 337 W CA -0.035 57.294 57.345 -0.027 0.000 1.451 337 W CB 0.179 29.615 29.460 -0.041 0.000 1.107 337 W HN -0.055 nan 8.180 nan 0.000 0.641 338 K N 0.108 120.627 120.400 0.199 0.000 3.071 338 K HA -0.214 4.106 4.320 0.000 0.000 0.265 338 K C 0.668 177.390 176.600 0.202 0.000 1.060 338 K CA 0.738 57.150 56.287 0.208 0.000 0.767 338 K CB -2.226 30.387 32.500 0.189 0.000 1.241 338 K HN 0.335 nan 8.250 nan 0.000 0.486 339 L N -1.127 120.226 121.223 0.217 0.000 2.298 339 L HA 0.132 4.472 4.340 0.000 0.000 0.209 339 L C 1.184 178.153 176.870 0.165 0.000 1.084 339 L CA 0.756 55.700 54.840 0.173 0.000 0.816 339 L CB 0.062 42.234 42.059 0.188 0.000 0.967 339 L HN 0.275 nan 8.230 nan 0.000 0.460 340 A N 0.957 123.915 122.820 0.231 0.000 2.301 340 A HA 0.713 5.033 4.320 0.000 0.000 0.312 340 A C -0.601 177.216 177.584 0.387 0.000 1.182 340 A CA -0.260 51.965 52.037 0.314 0.000 0.826 340 A CB 0.586 19.807 19.000 0.368 0.000 1.134 340 A HN 0.146 nan 8.150 nan 0.000 0.501 341 L N 3.138 124.432 121.223 0.119 0.000 2.371 341 L HA 0.554 4.895 4.340 0.000 0.000 0.262 341 L C -2.304 174.083 176.870 -0.804 0.000 1.006 341 L CA -2.346 52.240 54.840 -0.423 0.000 0.818 341 L CB 2.789 44.578 42.059 -0.450 0.000 1.354 341 L HN 0.500 nan 8.230 nan 0.000 0.415 342 P HA 0.082 nan 4.420 nan 0.000 0.274 342 P C -1.017 176.019 177.300 -0.441 0.000 1.237 342 P CA -0.459 61.871 63.100 -1.283 0.000 0.793 342 P CB 1.336 32.414 31.700 -1.036 0.000 0.977 343 L N 4.138 125.297 121.223 -0.106 0.000 2.260 343 L HA 0.264 4.604 4.340 0.000 0.000 0.289 343 L C 0.360 177.278 176.870 0.080 0.000 1.057 343 L CA -0.066 54.764 54.840 -0.017 0.000 0.811 343 L CB -1.137 41.057 42.059 0.224 0.000 1.184 343 L HN 0.418 nan 8.230 nan 0.000 0.429 344 H N 5.164 124.123 119.070 -0.186 0.000 2.591 344 H HA -0.119 4.437 4.556 0.000 0.000 0.325 344 H C -1.726 173.364 175.328 -0.396 0.000 1.096 344 H CA 0.758 56.516 56.048 -0.482 0.000 1.108 344 H CB -0.742 28.405 29.762 -1.025 0.000 1.590 344 H HN 0.633 nan 8.280 nan 0.000 0.399 345 P HA -0.175 nan 4.420 nan 0.000 0.222 345 P C 1.482 178.774 177.300 -0.014 0.000 1.147 345 P CA 1.459 64.536 63.100 -0.037 0.000 0.790 345 P CB 0.255 31.920 31.700 -0.059 0.000 0.780 346 E N -0.420 119.730 120.200 -0.082 0.000 2.401 346 E HA -0.195 4.155 4.350 0.000 0.000 0.199 346 E C 1.145 177.833 176.600 0.146 0.000 1.023 346 E CA 0.975 57.376 56.400 0.002 0.000 0.859 346 E CB -1.084 28.608 29.700 -0.013 0.000 0.780 346 E HN 0.276 nan 8.360 nan 0.000 0.523 347 Y N 1.226 121.568 120.300 0.071 0.000 2.571 347 Y HA 0.135 4.685 4.550 0.000 0.000 0.294 347 Y C 1.033 177.056 175.900 0.206 0.000 1.141 347 Y CA 0.460 58.603 58.100 0.072 0.000 1.308 347 Y CB -0.353 38.091 38.460 -0.027 0.000 1.002 347 Y HN 0.042 nan 8.280 nan 0.000 0.551 348 R N -0.922 119.758 120.500 0.301 0.000 3.776 348 R HA -0.187 4.153 4.340 0.000 0.000 0.312 348 R C 0.966 177.380 176.300 0.190 0.000 1.181 348 R CA 0.965 57.179 56.100 0.189 0.000 0.836 348 R CB -2.513 27.867 30.300 0.134 0.000 1.324 348 R HN 0.484 nan 8.270 nan 0.000 0.501 349 T N -2.126 112.634 114.554 0.344 0.000 3.060 349 T HA 0.283 4.633 4.350 0.000 0.000 0.249 349 T C 0.775 175.603 174.700 0.214 0.000 1.079 349 T CA 0.249 62.561 62.100 0.354 0.000 1.013 349 T CB 0.181 69.353 68.868 0.506 0.000 0.975 349 T HN 0.334 nan 8.240 nan 0.000 0.518 350 L N 0.933 122.267 121.223 0.184 0.000 3.671 350 L HA -0.069 4.271 4.340 0.000 0.000 0.609 350 L C -2.353 174.655 176.870 0.231 0.000 1.251 350 L CA -0.592 54.346 54.840 0.164 0.000 0.934 350 L CB -1.623 40.465 42.059 0.049 0.000 1.496 350 L HN 0.319 nan 8.230 nan 0.000 0.854 351 P HA 0.027 nan 4.420 nan 0.000 0.272 351 P C 0.374 177.931 177.300 0.430 0.000 1.223 351 P CA -0.054 63.220 63.100 0.290 0.000 0.784 351 P CB 0.903 32.756 31.700 0.255 0.000 0.923 352 M N 0.951 120.699 119.600 0.245 0.000 2.412 352 M HA 0.163 4.643 4.480 0.000 0.000 0.315 352 M C -0.291 176.093 176.300 0.141 0.000 1.092 352 M CA -0.147 55.239 55.300 0.144 0.000 0.974 352 M CB 0.250 32.826 32.600 -0.039 0.000 1.437 352 M HN 0.010 nan 8.290 nan 0.000 0.524 353 V N 0.983 121.082 119.914 0.308 0.000 2.326 353 V HA 0.334 4.454 4.120 0.000 0.000 0.281 353 V C -0.997 175.351 176.094 0.424 0.000 1.015 353 V CA -0.628 61.817 62.300 0.242 0.000 0.823 353 V CB 1.424 33.342 31.823 0.157 0.000 1.009 353 V HN 0.305 nan 8.190 nan 0.000 0.436 354 W N 3.732 124.997 121.300 -0.059 0.000 2.578 354 W HA 0.735 5.395 4.660 0.000 0.000 0.364 354 W C -0.640 175.754 176.519 -0.208 0.000 1.144 354 W CA -1.346 56.014 57.345 0.024 0.000 1.242 354 W CB 0.928 30.443 29.460 0.092 0.000 1.382 354 W HN 0.383 nan 8.180 nan 0.000 0.625 355 Y N -0.225 120.218 120.300 0.238 0.000 2.457 355 Y HA 0.482 5.032 4.550 0.000 0.000 0.343 355 Y C -0.259 175.707 175.900 0.110 0.000 0.994 355 Y CA -1.325 56.866 58.100 0.152 0.000 1.031 355 Y CB 1.418 39.924 38.460 0.078 0.000 1.246 355 Y HN -0.105 nan 8.280 nan 0.000 0.449 356 V N 5.795 125.862 119.914 0.254 0.000 2.432 356 V HA 0.345 4.465 4.120 0.000 0.000 0.275 356 V C -2.048 174.141 176.094 0.158 0.000 1.043 356 V CA -2.005 60.398 62.300 0.172 0.000 0.925 356 V CB 1.139 33.048 31.823 0.143 0.000 0.985 356 V HN 0.529 nan 8.190 nan 0.000 0.466 357 P HA 0.265 nan 4.420 nan 0.000 0.272 357 P C -2.753 174.588 177.300 0.067 0.000 1.230 357 P CA -1.590 61.547 63.100 0.061 0.000 0.788 357 P CB 0.402 32.104 31.700 0.003 0.000 0.949 358 P HA 0.303 nan 4.420 nan 0.000 0.284 358 P C -0.176 177.140 177.300 0.026 0.000 1.258 358 P CA -0.320 62.815 63.100 0.058 0.000 0.824 358 P CB 1.125 32.864 31.700 0.066 0.000 1.038 359 L N 1.240 122.483 121.223 0.034 0.000 2.488 359 L HA 0.502 4.842 4.340 0.000 0.000 0.249 359 L C 1.061 177.937 176.870 0.009 0.000 1.151 359 L CA -0.108 54.742 54.840 0.017 0.000 0.806 359 L CB 0.688 42.766 42.059 0.031 0.000 1.261 359 L HN 0.612 nan 8.230 nan 0.000 0.484 360 S N -1.267 114.432 115.700 -0.002 0.000 2.588 360 S HA 0.594 5.064 4.470 0.000 0.000 0.269 360 S C -2.948 171.654 174.600 0.002 0.000 1.157 360 S CA -1.233 56.965 58.200 -0.004 0.000 0.824 360 S CB 1.455 64.630 63.200 -0.042 0.000 1.126 360 S HN 0.320 nan 8.310 nan 0.000 0.464 361 P HA 0.311 nan 4.420 nan 0.000 0.270 361 P C 0.278 177.581 177.300 0.004 0.000 1.223 361 P CA -0.578 62.529 63.100 0.011 0.000 0.785 361 P CB 0.032 31.740 31.700 0.013 0.000 0.923 362 I N -1.199 119.375 120.570 0.006 0.000 3.112 362 I HA 0.064 4.234 4.170 0.000 0.000 0.284 362 I C 0.867 176.987 176.117 0.005 0.000 1.227 362 I CA -0.694 60.608 61.300 0.004 0.000 1.369 362 I CB -0.155 37.849 38.000 0.007 0.000 1.376 362 I HN 0.400 nan 8.210 nan 0.000 0.608 363 Q N 3.186 122.989 119.800 0.006 0.000 2.396 363 Q HA 0.318 4.658 4.340 0.000 0.000 0.221 363 Q C -0.438 175.565 176.000 0.005 0.000 1.025 363 Q CA -0.819 54.991 55.803 0.012 0.000 0.946 363 Q CB 0.638 29.387 28.738 0.018 0.000 1.224 363 Q HN 0.742 nan 8.270 nan 0.000 0.539 364 S N -0.090 115.611 115.700 0.002 0.000 2.562 364 S HA 0.533 5.003 4.470 0.000 0.000 0.281 364 S C -0.516 174.082 174.600 -0.004 0.000 1.333 364 S CA -0.022 58.175 58.200 -0.004 0.000 1.052 364 S CB 0.856 64.049 63.200 -0.011 0.000 0.884 364 S HN 0.705 nan 8.310 nan 0.000 0.506 365 A N 1.285 124.105 122.820 -0.001 0.000 2.583 365 A HA 0.843 5.163 4.320 0.000 0.000 0.289 365 A C 0.804 178.388 177.584 0.000 0.000 1.151 365 A CA -0.172 51.865 52.037 -0.001 0.000 0.695 365 A CB 0.136 19.137 19.000 0.001 0.000 1.290 365 A HN 0.818 nan 8.150 nan 0.000 0.419 366 A N -0.323 122.497 122.820 -0.000 0.000 1.902 366 A HA 0.206 4.526 4.320 0.000 0.000 0.217 366 A C 0.729 178.315 177.584 0.003 0.000 1.181 366 A CA 2.502 54.539 52.037 0.001 0.000 0.623 366 A CB -0.765 18.235 19.000 -0.000 0.000 0.818 366 A HN 1.024 nan 8.150 nan 0.000 0.443 367 D N -4.050 116.352 120.400 0.004 0.000 2.758 367 D HA 0.588 5.228 4.640 0.000 0.000 0.279 367 D C 0.578 176.882 176.300 0.007 0.000 1.111 367 D CA -0.040 53.963 54.000 0.006 0.000 1.109 367 D CB 0.587 41.390 40.800 0.005 0.000 1.428 367 D HN 0.040 nan 8.370 nan 0.000 0.586 368 A N -0.804 122.021 122.820 0.008 0.000 2.172 368 A HA 0.464 4.784 4.320 0.000 0.000 0.216 368 A C 1.365 178.954 177.584 0.009 0.000 1.154 368 A CA 1.213 53.255 52.037 0.009 0.000 0.701 368 A CB -1.552 17.454 19.000 0.010 0.000 0.789 368 A HN 1.399 nan 8.150 nan 0.000 0.465 369 G N -1.415 107.390 108.800 0.008 0.000 2.728 369 G HA2 0.027 3.987 3.960 0.000 0.000 0.294 369 G HA3 0.027 3.987 3.960 0.000 0.000 0.294 369 G C -0.802 174.103 174.900 0.008 0.000 1.342 369 G CA -0.163 44.941 45.100 0.008 0.000 0.866 369 G HN 0.393 nan 8.290 nan 0.000 0.534 370 E N -1.085 119.120 120.200 0.009 0.000 2.378 370 E HA 0.595 4.945 4.350 0.000 0.000 0.265 370 E C 0.305 176.912 176.600 0.013 0.000 0.932 370 E CA -0.960 55.446 56.400 0.010 0.000 0.795 370 E CB 1.525 31.230 29.700 0.008 0.000 1.296 370 E HN 0.580 nan 8.360 nan 0.000 0.438 371 L N 1.063 122.295 121.223 0.015 0.000 2.453 371 L HA 0.290 4.630 4.340 0.000 0.000 0.272 371 L C 1.045 177.925 176.870 0.018 0.000 1.182 371 L CA 0.187 55.040 54.840 0.021 0.000 0.858 371 L CB 0.209 42.282 42.059 0.025 0.000 1.120 371 L HN 0.565 nan 8.230 nan 0.000 0.474 372 G N 0.677 109.489 108.800 0.019 0.000 2.990 372 G HA2 0.253 4.214 3.960 0.000 0.000 0.208 372 G HA3 0.253 4.214 3.960 0.000 0.000 0.208 372 G C 0.640 175.541 174.900 0.002 0.000 1.334 372 G CA -0.220 44.885 45.100 0.008 0.000 1.024 372 G HN 0.561 nan 8.290 nan 0.000 0.574 373 S N 0.366 116.053 115.700 -0.022 0.000 2.442 373 S HA -0.087 4.383 4.470 0.000 0.000 0.236 373 S C 1.452 175.987 174.600 -0.109 0.000 1.007 373 S CA 0.828 58.991 58.200 -0.062 0.000 0.965 373 S CB -0.105 63.046 63.200 -0.082 0.000 0.773 373 S HN 0.469 nan 8.310 nan 0.000 0.504 374 N N 0.758 119.436 118.700 -0.037 0.000 2.251 374 N HA 0.286 5.026 4.740 0.000 0.000 0.217 374 N C 1.104 176.744 175.510 0.217 0.000 1.124 374 N CA 0.591 53.680 53.050 0.065 0.000 0.843 374 N CB 0.441 38.964 38.487 0.059 0.000 1.024 374 N HN 0.405 nan 8.380 nan 0.000 0.501 375 G N 2.215 111.095 108.800 0.133 0.000 2.561 375 G HA2 -0.359 3.601 3.960 0.000 0.000 0.289 375 G HA3 -0.359 3.601 3.960 0.000 0.000 0.289 375 G C 0.947 175.886 174.900 0.065 0.000 1.169 375 G CA 0.333 45.495 45.100 0.103 0.000 0.980 375 G HN 0.358 nan 8.290 nan 0.000 0.550 376 I N 0.010 120.611 120.570 0.052 0.000 3.111 376 I HA 0.403 4.573 4.170 0.000 0.000 0.272 376 I C 1.247 177.387 176.117 0.039 0.000 1.268 376 I CA 0.200 61.521 61.300 0.035 0.000 1.467 376 I CB -0.343 37.670 38.000 0.021 0.000 1.087 376 I HN 0.274 nan 8.210 nan 0.000 0.467 377 L N 1.629 122.886 121.223 0.056 0.000 2.439 377 L HA 0.437 4.777 4.340 0.000 0.000 0.261 377 L C -2.095 174.804 176.870 0.049 0.000 1.153 377 L CA -1.930 52.943 54.840 0.056 0.000 0.808 377 L CB 0.033 42.139 42.059 0.077 0.000 1.126 377 L HN -0.133 nan 8.230 nan 0.000 0.460 378 P HA 0.076 nan 4.420 nan 0.000 0.272 378 P C -1.352 175.960 177.300 0.020 0.000 1.223 378 P CA -0.220 62.895 63.100 0.025 0.000 0.784 378 P CB 0.521 32.233 31.700 0.020 0.000 0.923 379 D N 0.593 120.998 120.400 0.009 0.000 2.181 379 D HA 0.044 4.684 4.640 0.000 0.000 0.248 379 D C 1.217 177.515 176.300 -0.003 0.000 1.020 379 D CA -0.522 53.477 54.000 -0.002 0.000 0.891 379 D CB 2.132 42.928 40.800 -0.007 0.000 1.187 379 D HN 0.022 nan 8.370 nan 0.000 0.443 380 V N 2.260 122.170 119.914 -0.007 0.000 2.469 380 V HA -0.282 3.838 4.120 0.000 0.000 0.251 380 V C 1.572 177.659 176.094 -0.011 0.000 1.064 380 V CA 2.068 64.363 62.300 -0.009 0.000 1.066 380 V CB -0.241 31.576 31.823 -0.010 0.000 0.667 380 V HN 0.446 nan 8.190 nan 0.000 0.461 381 E N 0.067 120.262 120.200 -0.009 0.000 2.338 381 E HA -0.092 4.258 4.350 0.000 0.000 0.197 381 E C 2.178 178.775 176.600 -0.005 0.000 1.007 381 E CA 1.252 57.648 56.400 -0.007 0.000 0.849 381 E CB -0.187 29.510 29.700 -0.005 0.000 0.774 381 E HN 0.604 nan 8.360 nan 0.000 0.506 382 S N 0.033 115.730 115.700 -0.005 0.000 2.524 382 S HA 0.145 4.615 4.470 0.000 0.000 0.216 382 S C 0.619 175.215 174.600 -0.007 0.000 0.987 382 S CA -0.190 58.009 58.200 -0.002 0.000 0.909 382 S CB 0.044 63.245 63.200 0.001 0.000 0.781 382 S HN 0.149 nan 8.310 nan 0.000 0.521 383 L N 2.997 124.211 121.223 -0.016 0.000 2.514 383 L HA 0.117 4.457 4.340 0.000 0.000 0.280 383 L C 1.950 178.793 176.870 -0.046 0.000 1.223 383 L CA -0.161 54.661 54.840 -0.030 0.000 0.864 383 L CB 0.336 42.371 42.059 -0.040 0.000 1.118 383 L HN 0.290 nan 8.230 nan 0.000 0.494 384 R N 3.133 123.602 120.500 -0.052 0.000 2.193 384 R HA 0.102 4.442 4.340 0.000 0.000 0.213 384 R C 0.501 176.669 176.300 -0.221 0.000 1.055 384 R CA 0.403 56.471 56.100 -0.054 0.000 0.995 384 R CB -0.154 30.150 30.300 0.006 0.000 0.893 384 R HN 0.464 nan 8.270 nan 0.000 0.459 385 I N 4.879 125.235 120.570 -0.357 0.000 2.517 385 I HA 0.107 4.277 4.170 0.000 0.000 0.285 385 I C -1.822 173.983 176.117 -0.520 0.000 1.106 385 I CA -2.265 58.573 61.300 -0.769 0.000 1.402 385 I CB 0.975 38.645 38.000 -0.550 0.000 1.399 385 I HN 0.015 nan 8.210 nan 0.000 0.535 386 P HA -0.058 nan 4.420 nan 0.000 0.267 386 P C 0.747 177.958 177.300 -0.148 0.000 1.209 386 P CA 0.165 63.126 63.100 -0.233 0.000 0.763 386 P CB 1.371 32.976 31.700 -0.158 0.000 0.816 387 V N 3.196 123.063 119.914 -0.079 0.000 2.594 387 V HA -0.250 3.870 4.120 0.000 0.000 0.253 387 V C 2.501 178.567 176.094 -0.047 0.000 1.069 387 V CA 2.223 64.485 62.300 -0.063 0.000 1.082 387 V CB -0.841 30.954 31.823 -0.046 0.000 0.680 387 V HN 0.499 nan 8.190 nan 0.000 0.469 388 Q N -0.740 119.052 119.800 -0.015 0.000 2.170 388 Q HA -0.236 4.105 4.340 0.000 0.000 0.203 388 Q C 1.885 177.859 176.000 -0.043 0.000 0.976 388 Q CA 2.313 58.108 55.803 -0.013 0.000 0.858 388 Q CB -0.664 28.097 28.738 0.038 0.000 0.907 388 Q HN 0.834 nan 8.270 nan 0.000 0.433 389 Y N -0.117 120.091 120.300 -0.153 0.000 2.163 389 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 389 Y C 1.592 177.363 175.900 -0.215 0.000 1.136 389 Y CA 1.755 59.722 58.100 -0.221 0.000 1.147 389 Y CB -0.139 38.113 38.460 -0.347 0.000 0.987 389 Y HN 0.125 nan 8.280 nan 0.000 0.509 390 L N -0.306 120.887 121.223 -0.050 0.000 2.083 390 L HA -0.222 4.118 4.340 0.000 0.000 0.209 390 L C 2.728 179.466 176.870 -0.220 0.000 1.083 390 L CA 1.122 55.889 54.840 -0.122 0.000 0.752 390 L CB -0.946 41.072 42.059 -0.069 0.000 0.899 390 L HN 0.356 nan 8.230 nan 0.000 0.433 391 A N 0.086 122.795 122.820 -0.186 0.000 1.930 391 A HA -0.171 4.149 4.320 0.000 0.000 0.217 391 A C 2.017 179.457 177.584 -0.240 0.000 1.175 391 A CA 1.534 53.455 52.037 -0.195 0.000 0.627 391 A CB -0.455 18.466 19.000 -0.132 0.000 0.815 391 A HN 0.402 nan 8.150 nan 0.000 0.443 392 N N -0.262 118.277 118.700 -0.267 0.000 2.223 392 N HA -0.120 4.620 4.740 0.000 0.000 0.185 392 N C 1.500 176.779 175.510 -0.385 0.000 1.016 392 N CA 1.332 54.215 53.050 -0.278 0.000 0.863 392 N CB -0.429 37.878 38.487 -0.299 0.000 0.983 392 N HN 0.454 nan 8.380 nan 0.000 0.429 393 L N 0.024 120.935 121.223 -0.521 0.000 2.131 393 L HA 0.120 4.460 4.340 0.000 0.000 0.206 393 L C 1.565 177.995 176.870 -0.733 0.000 1.087 393 L CA 1.346 55.759 54.840 -0.712 0.000 0.767 393 L CB 0.023 41.752 42.059 -0.550 0.000 0.917 393 L HN 0.072 nan 8.230 nan 0.000 0.441 394 L N -2.083 118.854 121.223 -0.477 0.000 2.717 394 L HA 0.210 4.551 4.340 0.000 0.000 0.239 394 L C 0.728 177.360 176.870 -0.397 0.000 1.086 394 L CA 0.777 55.365 54.840 -0.421 0.000 0.897 394 L CB 0.046 41.899 42.059 -0.344 0.000 1.214 394 L HN 0.293 nan 8.230 nan 0.000 0.508 395 T N -3.274 111.082 114.554 -0.329 0.000 3.442 395 T HA 0.546 4.896 4.350 0.000 0.000 0.295 395 T C 0.735 175.330 174.700 -0.174 0.000 1.007 395 T CA 0.213 62.143 62.100 -0.283 0.000 0.962 395 T CB 0.874 69.562 68.868 -0.301 0.000 1.187 395 T HN 0.162 nan 8.240 nan 0.000 0.490 396 A N 0.271 122.990 122.820 -0.168 0.000 2.832 396 A HA 0.157 4.477 4.320 0.000 0.000 0.280 396 A C 1.922 179.454 177.584 -0.086 0.000 1.464 396 A CA 1.201 53.175 52.037 -0.105 0.000 0.804 396 A CB -2.146 16.815 19.000 -0.064 0.000 1.020 396 A HN 2.350 nan 8.150 nan 0.000 0.563 397 G N -1.631 107.101 108.800 -0.112 0.000 2.199 397 G HA2 -0.178 3.782 3.960 0.000 0.000 0.254 397 G HA3 -0.178 3.782 3.960 0.000 0.000 0.254 397 G C -0.059 174.800 174.900 -0.069 0.000 0.982 397 G CA 0.932 45.981 45.100 -0.085 0.000 0.632 397 G HN 1.608 nan 8.290 nan 0.000 0.529 398 D N 1.372 121.728 120.400 -0.074 0.000 2.339 398 D HA 0.466 5.106 4.640 0.000 0.000 0.241 398 D C 1.964 178.223 176.300 -0.069 0.000 1.183 398 D CA 0.571 54.540 54.000 -0.053 0.000 0.859 398 D CB 0.856 41.636 40.800 -0.033 0.000 1.067 398 D HN 0.285 nan 8.370 nan 0.000 0.484 399 T N 1.096 115.620 114.554 -0.051 0.000 3.035 399 T HA -0.101 4.249 4.350 0.000 0.000 0.268 399 T C 1.685 176.358 174.700 -0.045 0.000 1.109 399 T CA 0.608 62.675 62.100 -0.054 0.000 1.119 399 T CB 0.098 68.945 68.868 -0.035 0.000 0.900 399 T HN 0.374 nan 8.240 nan 0.000 0.503 400 K N 1.917 122.301 120.400 -0.028 0.000 2.009 400 K HA -0.067 4.253 4.320 0.000 0.000 0.210 400 K C -0.552 176.041 176.600 -0.011 0.000 1.049 400 K CA 1.546 57.828 56.287 -0.010 0.000 0.929 400 K CB -0.804 31.702 32.500 0.010 0.000 0.714 400 K HN 0.326 nan 8.250 nan 0.000 0.440 401 P HA -0.086 nan 4.420 nan 0.000 0.221 401 P C 1.457 178.704 177.300 -0.087 0.000 1.150 401 P CA 0.900 63.972 63.100 -0.046 0.000 0.800 401 P CB 0.042 31.650 31.700 -0.153 0.000 0.787 402 V N 0.319 120.167 119.914 -0.110 0.000 2.307 402 V HA -0.197 3.923 4.120 0.000 0.000 0.245 402 V C 2.734 178.799 176.094 -0.048 0.000 1.045 402 V CA 1.481 63.724 62.300 -0.094 0.000 1.024 402 V CB -1.235 30.525 31.823 -0.106 0.000 0.651 402 V HN 0.010 nan 8.190 nan 0.000 0.449 403 L N -0.241 120.960 121.223 -0.037 0.000 2.083 403 L HA -0.196 4.144 4.340 0.000 0.000 0.209 403 L C 2.747 179.613 176.870 -0.006 0.000 1.083 403 L CA 1.873 56.701 54.840 -0.020 0.000 0.752 403 L CB -0.580 41.469 42.059 -0.016 0.000 0.899 403 L HN 0.291 nan 8.230 nan 0.000 0.433 404 R N 0.303 120.804 120.500 0.002 0.000 2.081 404 R HA -0.182 4.158 4.340 0.000 0.000 0.235 404 R C 2.336 178.652 176.300 0.027 0.000 1.131 404 R CA 1.456 57.568 56.100 0.020 0.000 0.960 404 R CB -0.233 30.090 30.300 0.040 0.000 0.856 404 R HN 0.324 nan 8.270 nan 0.000 0.436 405 A N 1.238 124.072 122.820 0.023 0.000 1.858 405 A HA -0.143 4.177 4.320 0.000 0.000 0.216 405 A C 2.232 179.832 177.584 0.027 0.000 1.190 405 A CA 1.431 53.489 52.037 0.036 0.000 0.617 405 A CB -0.654 18.362 19.000 0.026 0.000 0.827 405 A HN 0.352 nan 8.150 nan 0.000 0.443 406 L N -0.898 120.331 121.223 0.011 0.000 2.046 406 L HA -0.189 4.151 4.340 0.000 0.000 0.208 406 L C 2.649 179.526 176.870 0.011 0.000 1.077 406 L CA 1.897 56.743 54.840 0.010 0.000 0.747 406 L CB -0.450 41.606 42.059 -0.004 0.000 0.896 406 L HN 0.391 nan 8.230 nan 0.000 0.432 407 K N 0.138 120.542 120.400 0.007 0.000 2.057 407 K HA -0.159 4.161 4.320 0.000 0.000 0.207 407 K C 2.337 178.941 176.600 0.008 0.000 1.049 407 K CA 1.239 57.528 56.287 0.004 0.000 0.931 407 K CB 0.051 32.550 32.500 -0.001 0.000 0.714 407 K HN 0.184 nan 8.250 nan 0.000 0.440 408 R N -0.259 120.248 120.500 0.012 0.000 2.096 408 R HA -0.055 4.285 4.340 0.000 0.000 0.235 408 R C 2.348 178.650 176.300 0.004 0.000 1.127 408 R CA 1.322 57.425 56.100 0.006 0.000 0.968 408 R CB -0.099 30.210 30.300 0.015 0.000 0.861 408 R HN 0.207 nan 8.270 nan 0.000 0.440 409 M N 0.374 119.983 119.600 0.016 0.000 2.086 409 M HA -0.147 4.333 4.480 0.000 0.000 0.261 409 M C 2.325 178.649 176.300 0.041 0.000 1.067 409 M CA 1.601 56.915 55.300 0.024 0.000 1.116 409 M CB -0.746 31.874 32.600 0.034 0.000 1.348 409 M HN 0.176 nan 8.290 nan 0.000 0.407 410 L N -0.191 121.055 121.223 0.039 0.000 2.083 410 L HA -0.158 4.182 4.340 0.000 0.000 0.209 410 L C 2.767 179.682 176.870 0.076 0.000 1.083 410 L CA 1.036 55.907 54.840 0.052 0.000 0.752 410 L CB -0.853 41.226 42.059 0.034 0.000 0.899 410 L HN 0.270 nan 8.230 nan 0.000 0.433 411 A N -0.217 122.635 122.820 0.053 0.000 1.898 411 A HA -0.269 4.051 4.320 0.000 0.000 0.216 411 A C 2.350 180.012 177.584 0.129 0.000 1.181 411 A CA 1.831 53.910 52.037 0.070 0.000 0.620 411 A CB -0.529 18.480 19.000 0.014 0.000 0.819 411 A HN 0.427 nan 8.150 nan 0.000 0.442 412 M N -0.494 119.157 119.600 0.084 0.000 2.080 412 M HA -0.233 4.247 4.480 0.000 0.000 0.260 412 M C 2.265 178.660 176.300 0.157 0.000 1.068 412 M CA 1.929 57.299 55.300 0.118 0.000 1.109 412 M CB -0.231 32.404 32.600 0.059 0.000 1.342 412 M HN 0.404 nan 8.290 nan 0.000 0.405 413 R N -0.997 119.577 120.500 0.123 0.000 2.091 413 R HA -0.208 4.132 4.340 0.000 0.000 0.238 413 R C 2.541 178.895 176.300 0.089 0.000 1.136 413 R CA 1.756 57.915 56.100 0.098 0.000 0.959 413 R CB -1.063 29.290 30.300 0.088 0.000 0.856 413 R HN 0.622 nan 8.270 nan 0.000 0.437 414 H N 0.212 119.312 119.070 0.050 0.000 2.321 414 H HA -0.207 4.349 4.556 0.000 0.000 0.300 414 H C 1.897 177.258 175.328 0.054 0.000 1.087 414 H CA 2.035 58.109 56.048 0.042 0.000 1.319 414 H CB -0.303 29.488 29.762 0.047 0.000 1.379 414 H HN 0.307 nan 8.280 nan 0.000 0.501 415 Y N 1.809 122.127 120.300 0.030 0.000 2.145 415 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 415 Y C 2.395 178.219 175.900 -0.126 0.000 1.145 415 Y CA 1.752 59.828 58.100 -0.040 0.000 1.148 415 Y CB -0.027 38.438 38.460 0.009 0.000 0.981 415 Y HN 0.003 nan 8.280 nan 0.000 0.507 416 K N 0.603 120.837 120.400 -0.277 0.000 2.147 416 K HA -0.176 4.144 4.320 0.000 0.000 0.205 416 K C 2.209 178.612 176.600 -0.328 0.000 1.049 416 K CA 1.462 57.497 56.287 -0.420 0.000 0.936 416 K CB -0.480 31.852 32.500 -0.281 0.000 0.722 416 K HN 0.410 nan 8.250 nan 0.000 0.446 417 R N 0.648 121.008 120.500 -0.232 0.000 2.075 417 R HA -0.064 4.276 4.340 0.000 0.000 0.232 417 R C 2.156 178.314 176.300 -0.237 0.000 1.126 417 R CA 1.282 57.264 56.100 -0.195 0.000 0.963 417 R CB -0.154 30.054 30.300 -0.152 0.000 0.858 417 R HN 0.139 nan 8.270 nan 0.000 0.435 418 A N 1.025 123.658 122.820 -0.312 0.000 1.908 418 A HA -0.238 4.082 4.320 0.000 0.000 0.218 418 A C 2.043 179.479 177.584 -0.247 0.000 1.181 418 A CA 1.740 53.615 52.037 -0.271 0.000 0.627 418 A CB -0.611 18.222 19.000 -0.278 0.000 0.818 418 A HN 0.597 nan 8.150 nan 0.000 0.445 419 E N -0.462 119.530 120.200 -0.348 0.000 2.028 419 E HA -0.179 4.171 4.350 0.000 0.000 0.191 419 E C 2.082 178.547 176.600 -0.226 0.000 0.988 419 E CA 1.959 58.165 56.400 -0.324 0.000 0.799 419 E CB -0.180 29.224 29.700 -0.494 0.000 0.755 419 E HN 0.702 nan 8.360 nan 0.000 0.447 420 T N -2.273 112.147 114.554 -0.223 0.000 3.067 420 T HA 0.062 4.412 4.350 0.000 0.000 0.261 420 T C 1.724 176.358 174.700 -0.109 0.000 1.110 420 T CA 0.653 62.662 62.100 -0.153 0.000 1.113 420 T CB 0.507 69.288 68.868 -0.145 0.000 0.917 420 T HN 0.021 nan 8.240 nan 0.000 0.499 421 V N 1.237 121.083 119.914 -0.113 0.000 2.806 421 V HA 0.125 4.245 4.120 0.000 0.000 0.239 421 V C 2.003 178.051 176.094 -0.077 0.000 1.113 421 V CA 0.920 63.171 62.300 -0.082 0.000 1.137 421 V CB 0.209 31.986 31.823 -0.077 0.000 0.865 421 V HN 0.334 nan 8.190 nan 0.000 0.482 422 D N 0.438 120.783 120.400 -0.093 0.000 2.333 422 D HA 0.143 4.783 4.640 0.000 0.000 0.208 422 D C 1.747 178.003 176.300 -0.073 0.000 0.984 422 D CA 1.157 55.111 54.000 -0.076 0.000 0.873 422 D CB 0.387 41.139 40.800 -0.080 0.000 0.935 422 D HN 0.486 nan 8.370 nan 0.000 0.521 423 G N 1.439 110.184 108.800 -0.092 0.000 2.198 423 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 423 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 423 G C 0.154 175.008 174.900 -0.076 0.000 1.025 423 G CA 0.417 45.468 45.100 -0.082 0.000 0.769 423 G HN 0.322 nan 8.290 nan 0.000 0.507 424 K N -1.048 119.298 120.400 -0.091 0.000 2.350 424 K HA 0.688 5.008 4.320 0.000 0.000 0.241 424 K C -0.269 176.283 176.600 -0.080 0.000 0.994 424 K CA -1.093 55.154 56.287 -0.066 0.000 0.839 424 K CB 2.693 35.164 32.500 -0.048 0.000 1.244 424 K HN 0.003 nan 8.250 nan 0.000 0.443 425 V N 1.722 121.621 119.914 -0.025 0.000 2.406 425 V HA 0.162 4.282 4.120 0.000 0.000 0.272 425 V C -0.712 175.423 176.094 0.068 0.000 1.043 425 V CA -0.201 62.118 62.300 0.030 0.000 0.915 425 V CB 0.971 32.837 31.823 0.071 0.000 0.988 425 V HN 0.690 nan 8.190 nan 0.000 0.466 426 D N 3.252 123.728 120.400 0.126 0.000 2.479 426 D HA 0.253 4.893 4.640 0.000 0.000 0.246 426 D C 0.635 177.110 176.300 0.293 0.000 1.336 426 D CA -0.240 53.856 54.000 0.161 0.000 0.967 426 D CB 1.987 42.847 40.800 0.101 0.000 1.275 426 D HN 0.595 nan 8.370 nan 0.000 0.577 427 T N 0.598 115.272 114.554 0.199 0.000 3.134 427 T HA 0.155 4.506 4.350 0.000 0.000 0.260 427 T C 1.550 176.298 174.700 0.080 0.000 1.027 427 T CA -0.345 61.829 62.100 0.123 0.000 0.913 427 T CB 0.348 69.231 68.868 0.026 0.000 1.046 427 T HN 0.195 nan 8.240 nan 0.000 0.553 428 R N 1.208 121.775 120.500 0.112 0.000 2.083 428 R HA -0.047 4.293 4.340 0.000 0.000 0.237 428 R C 2.548 178.828 176.300 -0.034 0.000 1.137 428 R CA 1.789 57.910 56.100 0.035 0.000 0.951 428 R CB -0.750 29.572 30.300 0.036 0.000 0.851 428 R HN 0.524 nan 8.270 nan 0.000 0.434 429 A N 0.849 123.622 122.820 -0.078 0.000 1.969 429 A HA -0.089 4.231 4.320 0.000 0.000 0.218 429 A C 2.260 179.819 177.584 -0.042 0.000 1.169 429 A CA 0.917 52.875 52.037 -0.132 0.000 0.635 429 A CB -0.391 18.467 19.000 -0.236 0.000 0.810 429 A HN 0.270 nan 8.150 nan 0.000 0.445 430 L N -0.818 120.397 121.223 -0.014 0.000 2.046 430 L HA -0.209 4.131 4.340 0.000 0.000 0.208 430 L C 2.538 179.380 176.870 -0.048 0.000 1.077 430 L CA 1.751 56.556 54.840 -0.058 0.000 0.747 430 L CB -0.740 41.232 42.059 -0.146 0.000 0.896 430 L HN 0.442 nan 8.230 nan 0.000 0.432 431 E N 0.091 120.270 120.200 -0.035 0.000 2.110 431 E HA -0.278 4.073 4.350 0.000 0.000 0.193 431 E C 2.064 178.652 176.600 -0.021 0.000 0.988 431 E CA 1.232 57.617 56.400 -0.025 0.000 0.804 431 E CB -0.043 29.648 29.700 -0.015 0.000 0.745 431 E HN 0.434 nan 8.360 nan 0.000 0.458 432 E N 0.512 120.695 120.200 -0.028 0.000 2.204 432 E HA -0.150 4.200 4.350 0.000 0.000 0.195 432 E C 1.657 178.246 176.600 -0.019 0.000 0.990 432 E CA 1.379 57.763 56.400 -0.027 0.000 0.821 432 E CB 0.279 29.953 29.700 -0.042 0.000 0.750 432 E HN 0.249 nan 8.360 nan 0.000 0.477 433 V N -3.651 116.252 119.914 -0.019 0.000 3.483 433 V HA 0.456 4.576 4.120 0.000 0.000 0.301 433 V C 1.027 177.122 176.094 0.001 0.000 1.389 433 V CA 0.267 62.563 62.300 -0.007 0.000 1.101 433 V CB 0.066 31.884 31.823 -0.007 0.000 0.971 433 V HN 0.238 nan 8.190 nan 0.000 0.434 434 G N 0.914 109.712 108.800 -0.004 0.000 2.176 434 G HA2 -0.222 3.738 3.960 0.000 0.000 0.252 434 G HA3 -0.222 3.738 3.960 0.000 0.000 0.252 434 G C -0.244 174.659 174.900 0.005 0.000 1.024 434 G CA 0.595 45.697 45.100 0.004 0.000 0.755 434 G HN 0.579 nan 8.290 nan 0.000 0.507 435 L N 0.658 121.870 121.223 -0.019 0.000 2.331 435 L HA 0.725 5.065 4.340 0.000 0.000 0.275 435 L C 1.198 178.028 176.870 -0.067 0.000 1.022 435 L CA -0.440 54.380 54.840 -0.033 0.000 0.812 435 L CB 1.904 43.920 42.059 -0.071 0.000 1.257 435 L HN 0.371 nan 8.230 nan 0.000 0.435 436 T N -2.844 111.674 114.554 -0.059 0.000 2.912 436 T HA 0.247 4.597 4.350 0.000 0.000 0.280 436 T C 0.776 175.374 174.700 -0.170 0.000 0.989 436 T CA -0.724 61.327 62.100 -0.082 0.000 0.995 436 T CB 1.559 70.411 68.868 -0.027 0.000 1.077 436 T HN 0.627 nan 8.240 nan 0.000 0.531 437 E N 0.394 120.473 120.200 -0.202 0.000 2.085 437 E HA -0.139 4.211 4.350 0.000 0.000 0.194 437 E C 2.398 178.908 176.600 -0.151 0.000 0.994 437 E CA 1.201 57.409 56.400 -0.320 0.000 0.801 437 E CB -0.382 29.217 29.700 -0.169 0.000 0.743 437 E HN 0.794 nan 8.360 nan 0.000 0.453 438 A N 1.116 123.910 122.820 -0.044 0.000 1.933 438 A HA -0.253 4.067 4.320 0.000 0.000 0.218 438 A C 2.024 179.633 177.584 0.043 0.000 1.175 438 A CA 1.368 53.422 52.037 0.029 0.000 0.628 438 A CB -0.397 18.637 19.000 0.056 0.000 0.814 438 A HN 0.198 nan 8.150 nan 0.000 0.444 439 Q N -0.727 119.083 119.800 0.018 0.000 2.079 439 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 439 Q C 2.430 178.318 176.000 -0.187 0.000 0.974 439 Q CA 1.319 57.137 55.803 0.025 0.000 0.840 439 Q CB -0.367 28.404 28.738 0.055 0.000 0.898 439 Q HN 0.686 nan 8.270 nan 0.000 0.430 440 A N 1.014 123.715 122.820 -0.198 0.000 1.930 440 A HA -0.229 4.091 4.320 0.000 0.000 0.217 440 A C 1.942 179.499 177.584 -0.045 0.000 1.175 440 A CA 1.344 53.260 52.037 -0.202 0.000 0.627 440 A CB -0.369 18.441 19.000 -0.317 0.000 0.815 440 A HN 0.336 nan 8.150 nan 0.000 0.443 441 Q N -0.981 118.838 119.800 0.033 0.000 2.167 441 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 441 Q C 2.039 178.139 176.000 0.166 0.000 0.970 441 Q CA 1.389 57.283 55.803 0.151 0.000 0.855 441 Q CB -0.078 28.749 28.738 0.149 0.000 0.911 441 Q HN 0.835 nan 8.270 nan 0.000 0.438 442 E N 0.584 120.851 120.200 0.111 0.000 2.072 442 E HA -0.137 4.213 4.350 0.000 0.000 0.190 442 E C 1.975 178.615 176.600 0.067 0.000 0.982 442 E CA 0.588 57.130 56.400 0.236 0.000 0.803 442 E CB 0.087 30.039 29.700 0.421 0.000 0.755 442 E HN 0.306 nan 8.360 nan 0.000 0.453 443 M N -0.252 119.040 119.600 -0.512 0.000 2.082 443 M HA -0.229 4.251 4.480 0.000 0.000 0.258 443 M C 2.215 178.400 176.300 -0.191 0.000 1.069 443 M CA 1.711 56.497 55.300 -0.857 0.000 1.102 443 M CB -0.452 31.632 32.600 -0.860 0.000 1.336 443 M HN 0.264 nan 8.290 nan 0.000 0.404 444 Y N 0.780 120.999 120.300 -0.136 0.000 2.145 444 Y HA -0.293 4.257 4.550 0.000 0.000 0.286 444 Y C 2.609 178.525 175.900 0.026 0.000 1.145 444 Y CA 2.085 60.170 58.100 -0.025 0.000 1.148 444 Y CB -0.279 38.188 38.460 0.011 0.000 0.981 444 Y HN 0.128 nan 8.280 nan 0.000 0.507 445 R N -0.930 119.613 120.500 0.072 0.000 2.083 445 R HA -0.253 4.087 4.340 0.000 0.000 0.237 445 R C 1.818 178.046 176.300 -0.120 0.000 1.137 445 R CA 2.319 58.392 56.100 -0.045 0.000 0.951 445 R CB -0.893 29.436 30.300 0.048 0.000 0.851 445 R HN 0.489 nan 8.270 nan 0.000 0.434 446 Y N 0.347 120.660 120.300 0.023 0.000 2.286 446 Y HA -0.020 4.530 4.550 0.000 0.000 0.293 446 Y C 2.151 178.111 175.900 0.100 0.000 1.124 446 Y CA 1.082 59.245 58.100 0.107 0.000 1.178 446 Y CB 0.107 38.687 38.460 0.200 0.000 1.010 446 Y HN 0.011 nan 8.280 nan 0.000 0.536 447 L N -1.650 119.647 121.223 0.124 0.000 2.162 447 L HA 0.006 4.346 4.340 0.000 0.000 0.205 447 L C 2.411 179.287 176.870 0.011 0.000 1.086 447 L CA 0.852 55.747 54.840 0.092 0.000 0.778 447 L CB -0.513 41.556 42.059 0.017 0.000 0.928 447 L HN 0.152 nan 8.230 nan 0.000 0.446 448 A N 0.119 122.828 122.820 -0.185 0.000 1.884 448 A HA 0.019 4.339 4.320 0.000 0.000 0.212 448 A C 2.099 179.518 177.584 -0.276 0.000 1.265 448 A CA 0.523 52.379 52.037 -0.301 0.000 0.626 448 A CB -0.282 18.287 19.000 -0.720 0.000 0.943 448 A HN 0.114 nan 8.150 nan 0.000 0.466 449 I N -0.453 119.888 120.570 -0.382 0.000 2.233 449 I HA -0.040 4.130 4.170 0.000 0.000 0.243 449 I C 1.816 177.850 176.117 -0.137 0.000 1.093 449 I CA 1.340 62.505 61.300 -0.225 0.000 1.380 449 I CB -1.670 36.203 38.000 -0.212 0.000 1.067 449 I HN 0.550 nan 8.210 nan 0.000 0.413 450 A N 2.083 124.828 122.820 -0.125 0.000 2.560 450 A HA -0.273 4.047 4.320 0.000 0.000 0.299 450 A C 0.401 177.903 177.584 -0.136 0.000 1.484 450 A CA 0.538 52.526 52.037 -0.081 0.000 0.749 450 A CB -2.747 16.238 19.000 -0.024 0.000 1.072 450 A HN 0.670 nan 8.150 nan 0.000 0.426 451 N N -1.153 117.465 118.700 -0.137 0.000 2.395 451 N HA 0.186 4.926 4.740 0.000 0.000 0.246 451 N C 0.960 176.406 175.510 -0.107 0.000 1.246 451 N CA 0.451 53.448 53.050 -0.088 0.000 0.879 451 N CB 0.102 38.545 38.487 -0.073 0.000 1.098 451 N HN 0.559 nan 8.380 nan 0.000 0.444 452 Y N 1.775 121.972 120.300 -0.171 0.000 2.139 452 Y HA -0.300 4.250 4.550 0.000 0.000 0.282 452 Y C 2.303 178.103 175.900 -0.167 0.000 1.179 452 Y CA 1.839 59.822 58.100 -0.196 0.000 1.161 452 Y CB 0.014 38.455 38.460 -0.033 0.000 0.970 452 Y HN 0.647 nan 8.280 nan 0.000 0.511 453 E N -0.964 119.314 120.200 0.131 0.000 2.338 453 E HA -0.175 4.175 4.350 0.000 0.000 0.197 453 E C 0.899 177.485 176.600 -0.023 0.000 1.007 453 E CA 1.409 57.862 56.400 0.089 0.000 0.849 453 E CB -0.302 29.467 29.700 0.115 0.000 0.774 453 E HN 0.540 nan 8.360 nan 0.000 0.506 454 D N 0.845 121.177 120.400 -0.113 0.000 2.301 454 D HA 0.072 4.712 4.640 0.000 0.000 0.206 454 D C 1.934 178.237 176.300 0.005 0.000 0.979 454 D CA 0.240 54.185 54.000 -0.091 0.000 0.874 454 D CB 0.051 40.610 40.800 -0.401 0.000 0.968 454 D HN 0.190 nan 8.370 nan 0.000 0.510 455 R N -0.225 120.062 120.500 -0.355 0.000 2.093 455 R HA 0.048 4.388 4.340 0.000 0.000 0.224 455 R C -0.007 175.954 176.300 -0.565 0.000 1.101 455 R CA 0.634 56.323 56.100 -0.686 0.000 0.979 455 R CB 0.161 29.541 30.300 -1.533 0.000 0.877 455 R HN 0.078 nan 8.270 nan 0.000 0.441 456 F N -0.034 119.794 119.950 -0.203 0.000 2.445 456 F HA 0.323 4.850 4.527 0.000 0.000 0.348 456 F C -0.284 175.469 175.800 -0.078 0.000 1.125 456 F CA -1.355 56.535 58.000 -0.182 0.000 0.983 456 F CB 1.783 40.560 39.000 -0.371 0.000 1.198 456 F HN -0.397 nan 8.300 nan 0.000 0.436 457 V N 4.441 124.453 119.914 0.163 0.000 2.313 457 V HA 0.319 4.439 4.120 0.000 0.000 0.262 457 V C -0.505 175.647 176.094 0.097 0.000 1.011 457 V CA -0.575 61.794 62.300 0.116 0.000 0.858 457 V CB 0.996 32.884 31.823 0.108 0.000 1.104 457 V HN 0.500 nan 8.190 nan 0.000 0.456 458 V N 6.341 126.309 119.914 0.090 0.000 2.347 458 V HA 0.484 4.604 4.120 0.000 0.000 0.280 458 V C -1.698 174.428 176.094 0.053 0.000 1.021 458 V CA -1.333 61.007 62.300 0.068 0.000 0.847 458 V CB 1.916 33.765 31.823 0.044 0.000 0.990 458 V HN 0.577 nan 8.190 nan 0.000 0.444 459 P HA 0.297 nan 4.420 nan 0.000 0.281 459 P C -0.228 177.082 177.300 0.016 0.000 1.281 459 P CA -0.439 62.687 63.100 0.043 0.000 0.811 459 P CB 1.297 33.037 31.700 0.066 0.000 1.154 460 S N -0.409 115.262 115.700 -0.047 0.000 2.572 460 S HA 0.068 4.538 4.470 0.000 0.000 0.279 460 S C 1.111 175.669 174.600 -0.070 0.000 1.341 460 S CA -0.186 57.929 58.200 -0.142 0.000 1.043 460 S CB -0.439 62.516 63.200 -0.408 0.000 0.887 460 S HN 0.358 nan 8.310 nan 0.000 0.516 461 S N 2.890 118.575 115.700 -0.026 0.000 2.593 461 S HA 0.122 4.592 4.470 0.000 0.000 0.217 461 S C -0.129 174.540 174.600 0.114 0.000 0.966 461 S CA -0.110 58.129 58.200 0.064 0.000 0.914 461 S CB -0.481 62.760 63.200 0.069 0.000 0.776 461 S HN 0.852 nan 8.310 nan 0.000 0.523 462 H N 1.047 120.137 119.070 0.034 0.000 2.680 462 H HA -0.114 4.442 4.556 0.000 0.000 0.328 462 H C 0.811 176.158 175.328 0.032 0.000 1.139 462 H CA 0.460 56.525 56.048 0.029 0.000 1.124 462 H CB -1.012 28.761 29.762 0.020 0.000 1.584 462 H HN 0.468 nan 8.280 nan 0.000 0.410 463 R N 0.935 121.482 120.500 0.078 0.000 2.293 463 R HA -0.110 4.230 4.340 0.000 0.000 0.219 463 R C 2.020 178.368 176.300 0.079 0.000 1.091 463 R CA 1.252 57.396 56.100 0.075 0.000 1.004 463 R CB 0.153 30.489 30.300 0.059 0.000 0.865 463 R HN 0.596 nan 8.270 nan 0.000 0.469 464 E N 1.240 121.498 120.200 0.097 0.000 2.299 464 E HA -0.077 4.273 4.350 0.000 0.000 0.193 464 E C 0.425 177.073 176.600 0.080 0.000 0.998 464 E CA 0.353 56.808 56.400 0.091 0.000 0.851 464 E CB -0.078 29.684 29.700 0.102 0.000 0.795 464 E HN 0.262 nan 8.360 nan 0.000 0.492 465 L N 1.274 122.549 121.223 0.087 0.000 2.410 465 L HA 0.214 4.554 4.340 0.000 0.000 0.273 465 L C 1.085 177.976 176.870 0.035 0.000 1.152 465 L CA 0.342 55.212 54.840 0.051 0.000 0.855 465 L CB 0.667 42.749 42.059 0.038 0.000 1.129 465 L HN 0.236 nan 8.230 nan 0.000 0.463 466 A N 2.644 125.476 122.820 0.020 0.000 2.829 466 A HA -0.230 4.090 4.320 0.000 0.000 0.267 466 A C 0.594 178.189 177.584 0.018 0.000 1.370 466 A CA 1.627 53.672 52.037 0.013 0.000 0.900 466 A CB -1.437 17.566 19.000 0.006 0.000 1.044 466 A HN 0.863 nan 8.150 nan 0.000 0.691 467 R N -1.630 118.887 120.500 0.029 0.000 3.003 467 R HA 0.658 4.998 4.340 0.000 0.000 0.251 467 R C -0.706 175.620 176.300 0.043 0.000 1.265 467 R CA -0.826 55.293 56.100 0.032 0.000 1.026 467 R CB 0.917 31.239 30.300 0.037 0.000 1.307 467 R HN 0.377 nan 8.270 nan 0.000 0.475 468 E N 0.607 120.836 120.200 0.048 0.000 2.489 468 E HA 0.228 4.579 4.350 0.000 0.000 0.232 468 E C -0.133 176.522 176.600 0.091 0.000 0.990 468 E CA -0.235 56.208 56.400 0.071 0.000 0.768 468 E CB 1.565 31.304 29.700 0.065 0.000 1.270 468 E HN 0.685 nan 8.360 nan 0.000 0.423 469 A N 2.923 125.807 122.820 0.106 0.000 2.015 469 A HA -0.166 4.154 4.320 0.000 0.000 0.219 469 A C 1.654 179.322 177.584 0.140 0.000 1.163 469 A CA 0.857 52.959 52.037 0.108 0.000 0.646 469 A CB -0.262 18.801 19.000 0.106 0.000 0.806 469 A HN 0.595 nan 8.150 nan 0.000 0.448 470 F N 1.689 121.654 119.950 0.025 0.000 2.051 470 F HA -0.056 4.471 4.527 0.000 0.000 0.296 470 F C -0.410 175.408 175.800 0.030 0.000 1.122 470 F CA 1.842 59.858 58.000 0.026 0.000 1.201 470 F CB -0.826 38.187 39.000 0.021 0.000 0.978 470 F HN 0.172 nan 8.300 nan 0.000 0.472 471 P HA -0.216 nan 4.420 nan 0.000 0.218 471 P C 1.333 178.592 177.300 -0.069 0.000 1.149 471 P CA 1.794 64.853 63.100 -0.068 0.000 0.817 471 P CB -0.252 31.470 31.700 0.037 0.000 0.785 472 E N 1.155 121.345 120.200 -0.017 0.000 2.072 472 E HA -0.197 4.153 4.350 0.000 0.000 0.191 472 E C 2.276 178.863 176.600 -0.020 0.000 0.985 472 E CA 1.103 57.505 56.400 0.004 0.000 0.801 472 E CB -0.282 29.436 29.700 0.030 0.000 0.750 472 E HN 0.092 nan 8.360 nan 0.000 0.452 473 K N 0.354 120.719 120.400 -0.058 0.000 2.063 473 K HA -0.197 4.123 4.320 0.000 0.000 0.208 473 K C 1.570 178.114 176.600 -0.093 0.000 1.048 473 K CA 1.689 57.933 56.287 -0.071 0.000 0.928 473 K CB -0.200 32.251 32.500 -0.082 0.000 0.713 473 K HN 0.096 nan 8.250 nan 0.000 0.442 474 N N 0.056 118.647 118.700 -0.183 0.000 2.331 474 N HA -0.062 4.678 4.740 0.000 0.000 0.180 474 N C 1.555 177.100 175.510 0.059 0.000 1.019 474 N CA 1.502 54.475 53.050 -0.128 0.000 0.881 474 N CB 0.134 38.458 38.487 -0.272 0.000 0.972 474 N HN 0.499 nan 8.380 nan 0.000 0.435 475 G N -0.193 108.652 108.800 0.075 0.000 3.342 475 G HA2 0.068 4.029 3.960 0.000 0.000 0.252 475 G HA3 0.068 4.029 3.960 0.000 0.000 0.252 475 G C 0.539 175.598 174.900 0.265 0.000 1.011 475 G CA -0.100 45.131 45.100 0.218 0.000 0.869 475 G HN 0.396 nan 8.290 nan 0.000 0.514 476 C N -0.369 119.003 119.300 0.121 0.000 2.703 476 C HA 0.642 5.102 4.460 0.000 0.000 0.411 476 C C 1.974 176.937 174.990 -0.044 0.000 1.290 476 C CA 0.440 59.499 59.018 0.069 0.000 2.054 476 C CB 0.445 28.204 27.740 0.032 0.000 2.732 476 C HN 1.394 nan 8.230 nan 0.000 0.650 477 G N 1.072 109.815 108.800 -0.095 0.000 2.241 477 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 477 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 477 G C -0.151 174.524 174.900 -0.374 0.000 0.998 477 G CA 0.340 45.294 45.100 -0.244 0.000 0.621 477 G HN 0.828 nan 8.290 nan 0.000 0.519 478 F N 3.053 122.805 119.950 -0.330 0.000 2.566 478 F HA 0.411 4.938 4.527 0.000 0.000 0.349 478 F C 1.652 177.028 175.800 -0.706 0.000 1.245 478 F CA 0.695 58.281 58.000 -0.691 0.000 1.169 478 F CB 0.668 39.212 39.000 -0.760 0.000 1.470 478 F HN 0.097 nan 8.300 nan 0.000 0.634 479 T N -0.760 113.554 114.554 -0.399 0.000 3.820 479 T HA 0.062 4.412 4.350 0.000 0.000 0.224 479 T C 1.145 175.809 174.700 -0.059 0.000 0.869 479 T CA -0.239 61.729 62.100 -0.220 0.000 0.932 479 T CB -0.942 67.836 68.868 -0.150 0.000 1.259 479 T HN 0.245 nan 8.240 nan 0.000 0.676 480 F N 1.825 121.807 119.950 0.054 0.000 2.365 480 F HA 0.301 4.828 4.527 0.000 0.000 0.300 480 F C 1.984 177.799 175.800 0.024 0.000 1.090 480 F CA -0.157 57.869 58.000 0.042 0.000 1.408 480 F CB -0.866 38.165 39.000 0.051 0.000 1.060 480 F HN 0.646 nan 8.300 nan 0.000 0.534 481 G N 0.982 109.889 108.800 0.178 0.000 2.580 481 G HA2 -0.207 3.753 3.960 0.000 0.000 0.204 481 G HA3 -0.207 3.753 3.960 0.000 0.000 0.204 481 G C 0.392 175.380 174.900 0.147 0.000 1.107 481 G CA 0.173 45.345 45.100 0.121 0.000 0.881 481 G HN 0.384 nan 8.290 nan 0.000 0.497 482 D N -0.347 120.147 120.400 0.156 0.000 2.310 482 D HA 0.253 4.893 4.640 0.000 0.000 0.212 482 D C 2.067 178.463 176.300 0.160 0.000 0.965 482 D CA 1.117 55.219 54.000 0.170 0.000 0.879 482 D CB -0.533 40.383 40.800 0.194 0.000 0.921 482 D HN 1.707 nan 8.370 nan 0.000 0.510 483 G N -0.757 108.135 108.800 0.153 0.000 2.166 483 G HA2 -0.357 3.603 3.960 0.000 0.000 0.260 483 G HA3 -0.357 3.603 3.960 0.000 0.000 0.260 483 G C 0.897 175.836 174.900 0.064 0.000 0.986 483 G CA 0.485 45.651 45.100 0.109 0.000 0.683 483 G HN 0.486 nan 8.290 nan 0.000 0.527 484 C N -0.101 119.273 119.300 0.124 0.000 3.183 484 C HA 0.394 4.854 4.460 0.000 0.000 0.285 484 C C 1.158 176.171 174.990 0.038 0.000 1.313 484 C CA -0.815 58.233 59.018 0.050 0.000 1.711 484 C CB -0.674 27.075 27.740 0.016 0.000 2.135 484 C HN 0.579 nan 8.230 nan 0.000 0.651 485 H N -0.112 118.959 119.070 0.002 0.000 2.615 485 H HA 0.454 5.010 4.556 0.000 0.000 0.363 485 H C 1.383 176.710 175.328 -0.001 0.000 1.148 485 H CA 1.860 57.911 56.048 0.005 0.000 1.401 485 H CB 0.280 30.050 29.762 0.014 0.000 1.461 485 H HN 0.335 nan 8.280 nan 0.000 0.588 486 G N 1.049 109.894 108.800 0.075 0.000 2.157 486 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 486 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 486 G C -0.088 174.818 174.900 0.011 0.000 0.979 486 G CA 0.297 45.424 45.100 0.045 0.000 0.650 486 G HN 0.988 nan 8.290 nan 0.000 0.529 487 S N -1.273 114.423 115.700 -0.005 0.000 2.564 487 S HA 0.698 5.168 4.470 0.000 0.000 0.274 487 S C 0.009 174.600 174.600 -0.016 0.000 1.124 487 S CA 0.013 58.208 58.200 -0.008 0.000 0.869 487 S CB 2.315 65.514 63.200 -0.002 0.000 1.105 487 S HN -0.133 nan 8.310 nan 0.000 0.472 488 D N 1.704 122.099 120.400 -0.010 0.000 2.240 488 D HA 0.096 4.736 4.640 0.000 0.000 0.206 488 D C 0.900 177.201 176.300 0.002 0.000 0.963 488 D CA 1.273 55.267 54.000 -0.010 0.000 0.863 488 D CB -0.346 40.448 40.800 -0.010 0.000 0.973 488 D HN 0.830 nan 8.370 nan 0.000 0.501 489 T N -0.756 113.809 114.554 0.017 0.000 2.916 489 T HA 0.171 4.521 4.350 0.000 0.000 0.303 489 T C 1.028 175.753 174.700 0.043 0.000 1.025 489 T CA -0.347 61.778 62.100 0.041 0.000 1.142 489 T CB 1.687 70.595 68.868 0.067 0.000 0.947 489 T HN -0.090 nan 8.240 nan 0.000 0.544 490 K N 1.040 121.472 120.400 0.053 0.000 2.243 490 K HA 0.095 4.415 4.320 0.000 0.000 0.201 490 K C 0.623 177.239 176.600 0.027 0.000 1.051 490 K CA 0.042 56.346 56.287 0.030 0.000 0.970 490 K CB -0.060 32.457 32.500 0.029 0.000 0.755 490 K HN 0.674 nan 8.250 nan 0.000 0.465 491 F N 3.471 123.417 119.950 -0.007 0.000 2.607 491 F HA -0.085 4.442 4.527 0.000 0.000 0.374 491 F C -0.009 175.782 175.800 -0.015 0.000 1.104 491 F CA 0.059 58.056 58.000 -0.005 0.000 1.296 491 F CB 0.233 39.229 39.000 -0.005 0.000 1.085 491 F HN 0.145 nan 8.300 nan 0.000 0.584 492 N N 4.202 122.190 118.700 -1.188 0.000 2.324 492 N HA 0.285 5.025 4.740 0.000 0.000 0.285 492 N C -0.345 174.623 175.510 -0.903 0.000 1.076 492 N CA -0.937 51.654 53.050 -0.764 0.000 0.864 492 N CB 1.265 39.543 38.487 -0.348 0.000 1.632 492 N HN 0.554 nan 8.380 nan 0.000 0.478 493 L N 0.185 121.105 121.223 -0.504 0.000 2.127 493 L HA -0.042 4.298 4.340 0.000 0.000 0.211 493 L C 1.058 177.963 176.870 0.058 0.000 1.089 493 L CA 1.386 56.123 54.840 -0.172 0.000 0.757 493 L CB -0.449 41.580 42.059 -0.051 0.000 0.899 493 L HN 0.652 nan 8.230 nan 0.000 0.434 494 F N -0.516 119.354 119.950 -0.134 0.000 2.804 494 F HA 0.016 4.543 4.527 0.000 0.000 0.303 494 F C 0.945 176.687 175.800 -0.097 0.000 1.154 494 F CA -0.352 57.598 58.000 -0.082 0.000 1.401 494 F CB -0.226 38.743 39.000 -0.051 0.000 1.106 494 F HN 0.225 nan 8.300 nan 0.000 0.568 495 N N 1.293 119.995 118.700 0.003 0.000 2.714 495 N HA -0.233 4.507 4.740 0.000 0.000 0.253 495 N C -0.481 175.026 175.510 -0.005 0.000 1.024 495 N CA 0.681 53.708 53.050 -0.039 0.000 0.726 495 N CB -0.930 37.561 38.487 0.005 0.000 0.908 495 N HN 0.255 nan 8.380 nan 0.000 0.542 496 S N -0.120 115.575 115.700 -0.010 0.000 2.806 496 S HA 0.870 5.340 4.470 0.000 0.000 0.315 496 S C -0.402 174.194 174.600 -0.006 0.000 1.127 496 S CA -0.680 57.531 58.200 0.018 0.000 0.918 496 S CB 1.195 64.438 63.200 0.071 0.000 1.240 496 S HN 0.399 nan 8.310 nan 0.000 0.552 497 R N 0.144 120.653 120.500 0.015 0.000 2.774 497 R HA 0.433 4.773 4.340 0.000 0.000 0.272 497 R C -1.042 175.274 176.300 0.027 0.000 1.000 497 R CA -0.874 55.230 56.100 0.006 0.000 0.906 497 R CB 1.396 31.698 30.300 0.004 0.000 1.227 497 R HN 0.562 nan 8.270 nan 0.000 0.468 498 R N 1.442 121.944 120.500 0.003 0.000 2.489 498 R HA 0.081 4.421 4.340 0.000 0.000 0.287 498 R C 1.067 177.388 176.300 0.036 0.000 1.053 498 R CA 0.149 56.250 56.100 0.002 0.000 1.036 498 R CB 0.407 30.644 30.300 -0.106 0.000 0.966 498 R HN 0.559 nan 8.270 nan 0.000 0.432 499 I N 1.810 122.445 120.570 0.108 0.000 2.286 499 I HA -0.260 3.911 4.170 0.000 0.000 0.248 499 I C 1.285 177.430 176.117 0.047 0.000 1.115 499 I CA 1.332 62.684 61.300 0.087 0.000 1.392 499 I CB -0.169 37.912 38.000 0.135 0.000 1.065 499 I HN 0.640 nan 8.210 nan 0.000 0.418 500 D N 0.566 121.005 120.400 0.066 0.000 2.561 500 D HA 0.300 4.940 4.640 0.000 0.000 0.232 500 D C 0.126 176.424 176.300 -0.004 0.000 1.198 500 D CA -0.048 53.974 54.000 0.037 0.000 0.826 500 D CB 0.013 40.861 40.800 0.079 0.000 0.992 500 D HN 0.177 nan 8.370 nan 0.000 0.490 501 A N 0.071 122.884 122.820 -0.011 0.000 2.485 501 A HA 0.654 4.974 4.320 0.000 0.000 0.292 501 A C -1.001 176.586 177.584 0.005 0.000 1.147 501 A CA -0.833 51.198 52.037 -0.009 0.000 0.750 501 A CB 1.383 20.365 19.000 -0.030 0.000 1.331 501 A HN 0.128 nan 8.150 nan 0.000 0.419 502 I N 1.454 122.035 120.570 0.018 0.000 2.330 502 I HA 0.222 4.392 4.170 0.000 0.000 0.289 502 I C 0.275 176.402 176.117 0.017 0.000 1.001 502 I CA 0.146 61.461 61.300 0.025 0.000 1.193 502 I CB 0.769 38.797 38.000 0.047 0.000 1.345 502 I HN 0.947 nan 8.210 nan 0.000 0.461 503 D N 4.708 125.116 120.400 0.012 0.000 2.301 503 D HA 0.002 4.642 4.640 0.000 0.000 0.206 503 D C 0.430 176.738 176.300 0.013 0.000 0.979 503 D CA 0.681 54.687 54.000 0.010 0.000 0.874 503 D CB 0.688 41.492 40.800 0.007 0.000 0.968 503 D HN 0.241 nan 8.370 nan 0.000 0.510 504 V N 2.479 122.402 119.914 0.015 0.000 2.387 504 V HA 0.164 4.284 4.120 0.000 0.000 0.260 504 V C 0.550 176.655 176.094 0.017 0.000 1.054 504 V CA -0.198 62.111 62.300 0.015 0.000 0.967 504 V CB 0.217 32.048 31.823 0.014 0.000 1.036 504 V HN 0.280 nan 8.190 nan 0.000 0.481 505 T N 2.225 116.788 114.554 0.015 0.000 2.919 505 T HA 0.238 4.588 4.350 0.000 0.000 0.302 505 T C 0.451 175.159 174.700 0.013 0.000 1.031 505 T CA -0.344 61.765 62.100 0.015 0.000 1.127 505 T CB 1.191 70.067 68.868 0.012 0.000 0.952 505 T HN 0.630 nan 8.240 nan 0.000 0.540 506 S N 1.724 117.431 115.700 0.012 0.000 2.549 506 S HA 0.137 4.608 4.470 0.000 0.000 0.286 506 S C 0.878 175.482 174.600 0.007 0.000 1.314 506 S CA -0.640 57.565 58.200 0.009 0.000 1.062 506 S CB 0.101 63.305 63.200 0.007 0.000 0.865 506 S HN 0.698 nan 8.310 nan 0.000 0.498 507 K N 2.836 123.240 120.400 0.006 0.000 2.373 507 K HA 0.098 4.418 4.320 0.000 0.000 0.202 507 K C 1.314 177.916 176.600 0.003 0.000 1.025 507 K CA 0.344 56.634 56.287 0.005 0.000 1.115 507 K CB 0.039 32.542 32.500 0.005 0.000 0.858 507 K HN 0.806 nan 8.250 nan 0.000 0.525 508 T N -1.665 112.889 114.554 0.002 0.000 3.186 508 T HA 0.178 4.528 4.350 0.000 0.000 0.257 508 T C 0.210 174.909 174.700 -0.002 0.000 1.029 508 T CA -0.315 61.785 62.100 -0.000 0.000 0.916 508 T CB 0.116 68.984 68.868 -0.001 0.000 1.041 508 T HN 0.352 nan 8.240 nan 0.000 0.562 509 E N 0.000 120.199 120.200 -0.001 0.000 2.725 509 E HA 0.000 4.350 4.350 0.000 0.000 0.291 509 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 509 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 509 E HN 0.000 nan 8.360 nan 0.000 0.440