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 2x4q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 1 G C 0.000 174.850 174.900 -0.083 0.000 0.946 1 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 2 S N -0.774 114.837 115.700 -0.148 0.000 2.624 2 S HA 0.732 5.205 4.470 0.004 0.000 0.263 2 S C -0.303 174.065 174.600 -0.387 0.000 1.287 2 S CA -0.188 57.950 58.200 -0.103 0.000 0.990 2 S CB 1.008 64.181 63.200 -0.045 0.000 0.950 2 S HN 0.761 nan 8.310 nan 0.000 0.561 3 H N -0.551 118.516 119.070 -0.006 0.000 2.985 3 H HA 0.618 5.176 4.556 0.005 0.000 0.360 3 H C -0.969 174.354 175.328 -0.009 0.000 1.221 3 H CA -0.618 55.412 56.048 -0.030 0.000 1.121 3 H CB 1.993 31.676 29.762 -0.131 0.000 1.854 3 H HN 0.893 nan 8.280 nan 0.000 0.551 4 S N 0.905 116.705 115.700 0.166 0.000 2.549 4 S HA 0.600 5.072 4.470 0.004 0.000 0.280 4 S C -0.612 174.094 174.600 0.177 0.000 1.109 4 S CA -0.943 57.357 58.200 0.168 0.000 0.905 4 S CB 2.740 66.064 63.200 0.207 0.000 1.081 4 S HN 0.586 nan 8.310 nan 0.000 0.477 5 M N 2.079 121.787 119.600 0.179 0.000 2.311 5 M HA 0.618 5.101 4.480 0.004 0.000 0.325 5 M C -1.259 175.160 176.300 0.197 0.000 1.061 5 M CA -0.363 55.059 55.300 0.203 0.000 0.957 5 M CB 1.550 34.301 32.600 0.250 0.000 1.646 5 M HN 0.881 nan 8.290 nan 0.000 0.434 6 R N 2.906 123.491 120.500 0.141 0.000 2.621 6 R HA 0.494 4.837 4.340 0.004 0.000 0.284 6 R C -2.096 174.063 176.300 -0.235 0.000 0.998 6 R CA -0.566 55.545 56.100 0.019 0.000 0.895 6 R CB 2.177 32.498 30.300 0.034 0.000 1.195 6 R HN 0.612 nan 8.270 nan 0.000 0.450 7 Y N 2.029 122.137 120.300 -0.318 0.000 2.364 7 Y HA 0.464 5.017 4.550 0.005 0.000 0.340 7 Y C -0.640 174.723 175.900 -0.896 0.000 0.975 7 Y CA -0.541 57.236 58.100 -0.539 0.000 1.089 7 Y CB 1.372 39.461 38.460 -0.618 0.000 1.192 7 Y HN 0.400 nan 8.280 nan 0.000 0.454 8 F N 3.918 123.549 119.950 -0.532 0.000 2.467 8 F HA 0.574 5.104 4.527 0.004 0.000 0.336 8 F C -1.107 174.247 175.800 -0.744 0.000 1.123 8 F CA -0.964 56.783 58.000 -0.421 0.000 0.964 8 F CB 1.011 39.910 39.000 -0.169 0.000 1.136 8 F HN 0.219 nan 8.300 nan 0.000 0.447 9 F N 0.891 120.835 119.950 -0.010 0.000 2.518 9 F HA 0.585 5.114 4.527 0.004 0.000 0.323 9 F C -0.153 175.558 175.800 -0.147 0.000 1.129 9 F CA -0.883 56.989 58.000 -0.214 0.000 0.920 9 F CB 2.223 41.037 39.000 -0.309 0.000 1.160 9 F HN 0.212 nan 8.300 nan 0.000 0.440 10 T N 1.395 115.915 114.554 -0.056 0.000 2.812 10 T HA 0.471 4.823 4.350 0.004 0.000 0.282 10 T C -0.779 173.972 174.700 0.085 0.000 0.990 10 T CA -0.782 61.340 62.100 0.037 0.000 0.960 10 T CB 1.621 70.499 68.868 0.017 0.000 0.948 10 T HN 0.499 nan 8.240 nan 0.000 0.438 11 S N 2.381 118.227 115.700 0.243 0.000 2.561 11 S HA 0.678 5.151 4.470 0.004 0.000 0.303 11 S C -0.836 173.917 174.600 0.254 0.000 1.110 11 S CA -0.550 57.859 58.200 0.348 0.000 1.034 11 S CB 0.634 64.157 63.200 0.540 0.000 1.010 11 S HN 0.497 nan 8.310 nan 0.000 0.482 12 V N 4.915 124.951 119.914 0.202 0.000 2.407 12 V HA 0.468 4.591 4.120 0.004 0.000 0.291 12 V C 0.310 176.489 176.094 0.142 0.000 1.018 12 V CA -0.899 61.489 62.300 0.147 0.000 0.842 12 V CB 1.519 33.397 31.823 0.091 0.000 0.996 12 V HN 0.981 nan 8.190 nan 0.000 0.426 13 S N 5.331 121.122 115.700 0.153 0.000 2.572 13 S HA 0.461 4.933 4.470 0.004 0.000 0.279 13 S C 0.068 174.727 174.600 0.098 0.000 1.341 13 S CA -0.471 57.811 58.200 0.136 0.000 1.043 13 S CB 0.500 63.801 63.200 0.168 0.000 0.887 13 S HN 0.746 nan 8.310 nan 0.000 0.516 14 R N 1.532 122.081 120.500 0.082 0.000 2.644 14 R HA 0.305 4.648 4.340 0.004 0.000 0.271 14 R C -3.107 173.225 176.300 0.053 0.000 1.687 14 R CA -1.589 54.545 56.100 0.058 0.000 1.655 14 R CB 0.873 31.203 30.300 0.049 0.000 1.285 14 R HN 0.444 nan 8.270 nan 0.000 0.643 15 P HA -0.035 nan 4.420 nan 0.000 0.262 15 P C 0.934 178.256 177.300 0.037 0.000 1.182 15 P CA 1.131 64.261 63.100 0.052 0.000 0.761 15 P CB 0.767 32.503 31.700 0.061 0.000 0.795 16 G N 3.329 112.148 108.800 0.032 0.000 2.189 16 G HA2 -0.332 3.630 3.960 0.004 0.000 0.267 16 G HA3 -0.332 3.630 3.960 0.004 0.000 0.267 16 G C 0.633 175.546 174.900 0.022 0.000 0.975 16 G CA -0.070 45.044 45.100 0.024 0.000 0.644 16 G HN 0.591 nan 8.290 nan 0.000 0.537 17 R N -0.012 120.504 120.500 0.026 0.000 2.748 17 R HA 0.489 4.832 4.340 0.004 0.000 0.395 17 R C 1.113 177.429 176.300 0.027 0.000 1.128 17 R CA 0.270 56.384 56.100 0.023 0.000 1.042 17 R CB 0.450 30.764 30.300 0.023 0.000 1.392 17 R HN 1.406 nan 8.270 nan 0.000 0.582 18 G N 1.389 110.206 108.800 0.027 0.000 2.829 18 G HA2 -0.235 3.727 3.960 0.004 0.000 0.628 18 G HA3 -0.235 3.727 3.960 0.004 0.000 0.628 18 G C -0.479 174.445 174.900 0.040 0.000 1.412 18 G CA -0.990 44.128 45.100 0.030 0.000 0.864 18 G HN 0.217 nan 8.290 nan 0.000 0.544 19 E N 0.809 121.034 120.200 0.042 0.000 2.537 19 E HA 0.123 4.476 4.350 0.004 0.000 0.269 19 E C -1.720 174.924 176.600 0.073 0.000 1.038 19 E CA -0.181 56.252 56.400 0.054 0.000 0.977 19 E CB -0.090 29.641 29.700 0.052 0.000 0.973 19 E HN 0.484 nan 8.360 nan 0.000 0.456 20 P HA 0.140 nan 4.420 nan 0.000 0.280 20 P C 0.208 177.604 177.300 0.160 0.000 1.244 20 P CA -0.301 62.872 63.100 0.121 0.000 0.784 20 P CB 0.768 32.553 31.700 0.142 0.000 0.913 21 R N 1.947 122.535 120.500 0.146 0.000 2.919 21 R HA 0.061 4.404 4.340 0.004 0.000 0.271 21 R C -0.664 175.820 176.300 0.306 0.000 0.995 21 R CA 0.592 56.793 56.100 0.168 0.000 1.158 21 R CB -0.054 30.308 30.300 0.102 0.000 1.071 21 R HN 0.493 nan 8.270 nan 0.000 0.476 22 F N 3.547 123.559 119.950 0.104 0.000 3.358 22 F HA 0.339 4.869 4.527 0.005 0.000 0.396 22 F C -1.307 174.595 175.800 0.171 0.000 1.225 22 F CA -0.478 57.620 58.000 0.162 0.000 1.280 22 F CB 0.596 39.739 39.000 0.238 0.000 2.012 22 F HN 0.229 nan 8.300 nan 0.000 0.685 23 I N 4.602 125.063 120.570 -0.183 0.000 2.304 23 I HA 0.628 4.801 4.170 0.004 0.000 0.291 23 I C 0.087 176.014 176.117 -0.315 0.000 1.018 23 I CA -0.592 60.594 61.300 -0.190 0.000 1.260 23 I CB 1.178 39.112 38.000 -0.110 0.000 1.390 23 I HN 0.592 nan 8.210 nan 0.000 0.475 24 A N 6.997 129.663 122.820 -0.257 0.000 2.331 24 A HA 0.835 5.157 4.320 0.004 0.000 0.320 24 A C -0.528 176.933 177.584 -0.204 0.000 1.138 24 A CA -0.527 51.326 52.037 -0.305 0.000 0.790 24 A CB 1.632 20.529 19.000 -0.172 0.000 1.206 24 A HN 0.591 nan 8.150 nan 0.000 0.470 25 V N -0.301 119.469 119.914 -0.239 0.000 2.962 25 V HA 1.004 5.126 4.120 0.004 0.000 0.313 25 V C 0.009 176.032 176.094 -0.119 0.000 1.099 25 V CA -0.116 62.087 62.300 -0.161 0.000 0.971 25 V CB 1.608 33.370 31.823 -0.100 0.000 1.028 25 V HN 1.482 nan 8.190 nan 0.000 0.430 26 G N 1.643 110.247 108.800 -0.327 0.000 2.495 26 G HA2 0.716 4.678 3.960 0.004 0.000 0.318 26 G HA3 0.716 4.678 3.960 0.004 0.000 0.318 26 G C -1.992 172.746 174.900 -0.270 0.000 1.257 26 G CA -0.674 44.103 45.100 -0.539 0.000 0.962 26 G HN 0.734 nan 8.290 nan 0.000 0.483 27 Y N 0.371 120.769 120.300 0.163 0.000 2.462 27 Y HA 0.522 5.075 4.550 0.005 0.000 0.346 27 Y C -0.048 176.079 175.900 0.379 0.000 0.976 27 Y CA -0.835 57.493 58.100 0.379 0.000 1.044 27 Y CB 2.940 41.585 38.460 0.308 0.000 1.230 27 Y HN 0.374 nan 8.280 nan 0.000 0.455 28 V N 4.090 124.271 119.914 0.444 0.000 2.398 28 V HA 0.247 4.370 4.120 0.004 0.000 0.286 28 V C -0.128 176.171 176.094 0.342 0.000 1.026 28 V CA -0.713 61.737 62.300 0.249 0.000 0.868 28 V CB 1.029 32.865 31.823 0.021 0.000 0.982 28 V HN 0.990 nan 8.190 nan 0.000 0.443 29 D N 3.366 123.939 120.400 0.289 0.000 3.899 29 D HA -0.255 4.387 4.640 0.004 0.000 0.146 29 D C 0.531 177.013 176.300 0.303 0.000 0.820 29 D CA 1.936 56.091 54.000 0.258 0.000 1.056 29 D CB -0.333 40.636 40.800 0.283 0.000 0.474 29 D HN 0.724 nan 8.370 nan 0.000 0.457 30 D N 0.525 121.144 120.400 0.366 0.000 2.388 30 D HA 0.149 4.792 4.640 0.004 0.000 0.221 30 D C -0.304 176.448 176.300 0.753 0.000 1.133 30 D CA 0.387 54.650 54.000 0.438 0.000 0.831 30 D CB 0.339 41.247 40.800 0.180 0.000 0.962 30 D HN 0.067 nan 8.370 nan 0.000 0.502 31 T N 1.053 116.021 114.554 0.690 0.000 2.772 31 T HA 0.182 4.535 4.350 0.004 0.000 0.288 31 T C 0.049 174.986 174.700 0.396 0.000 0.994 31 T CA -0.563 61.860 62.100 0.537 0.000 0.951 31 T CB 2.316 71.469 68.868 0.475 0.000 0.933 31 T HN -0.014 nan 8.240 nan 0.000 0.447 32 Q N 2.653 122.475 119.800 0.038 0.000 2.373 32 Q HA 0.292 4.634 4.340 0.004 0.000 0.255 32 Q C -0.238 175.709 176.000 -0.089 0.000 0.980 32 Q CA -0.155 55.381 55.803 -0.444 0.000 0.882 32 Q CB 0.348 28.614 28.738 -0.786 0.000 1.249 32 Q HN 0.797 nan 8.270 nan 0.000 0.438 33 F N 1.788 121.531 119.950 -0.346 0.000 2.912 33 F HA 0.313 4.843 4.527 0.004 0.000 0.357 33 F C -0.761 174.881 175.800 -0.263 0.000 1.003 33 F CA -0.284 57.465 58.000 -0.418 0.000 1.132 33 F CB 0.227 38.850 39.000 -0.627 0.000 1.055 33 F HN 0.220 nan 8.300 nan 0.000 0.572 34 V N 0.606 120.060 119.914 -0.767 0.000 3.049 34 V HA 0.871 4.994 4.120 0.004 0.000 0.309 34 V C -0.885 175.036 176.094 -0.287 0.000 1.148 34 V CA -1.170 60.888 62.300 -0.404 0.000 0.990 34 V CB 1.921 33.538 31.823 -0.345 0.000 1.039 34 V HN 0.609 nan 8.190 nan 0.000 0.430 35 R N 2.013 122.438 120.500 -0.124 0.000 2.740 35 R HA 0.835 5.178 4.340 0.004 0.000 0.273 35 R C -2.168 174.165 176.300 0.055 0.000 0.998 35 R CA -0.598 55.450 56.100 -0.085 0.000 0.900 35 R CB 2.155 32.376 30.300 -0.132 0.000 1.223 35 R HN 0.870 nan 8.270 nan 0.000 0.466 36 F N 1.627 121.533 119.950 -0.074 0.000 2.551 36 F HA 0.513 5.042 4.527 0.004 0.000 0.316 36 F C -1.430 174.359 175.800 -0.018 0.000 1.089 36 F CA -0.737 57.259 58.000 -0.008 0.000 0.915 36 F CB 2.352 41.403 39.000 0.085 0.000 1.186 36 F HN 0.706 nan 8.300 nan 0.000 0.456 37 D N 2.681 122.581 120.400 -0.833 0.000 2.575 37 D HA 0.134 4.776 4.640 0.004 0.000 0.250 37 D C 0.645 176.522 176.300 -0.705 0.000 1.279 37 D CA 0.103 53.790 54.000 -0.521 0.000 0.925 37 D CB 1.981 42.597 40.800 -0.307 0.000 1.261 37 D HN 0.600 nan 8.370 nan 0.000 0.567 38 S N 2.755 118.302 115.700 -0.254 0.000 2.440 38 S HA -0.212 4.260 4.470 0.004 0.000 0.240 38 S C 0.908 175.472 174.600 -0.060 0.000 1.014 38 S CA 1.215 59.424 58.200 0.016 0.000 0.980 38 S CB 0.077 63.462 63.200 0.309 0.000 0.775 38 S HN 0.383 nan 8.310 nan 0.000 0.499 39 D N 1.423 121.765 120.400 -0.098 0.000 2.367 39 D HA 0.465 5.108 4.640 0.004 0.000 0.207 39 D C 0.981 177.219 176.300 -0.103 0.000 1.034 39 D CA 0.671 54.630 54.000 -0.068 0.000 0.861 39 D CB 0.146 40.921 40.800 -0.042 0.000 0.943 39 D HN 0.612 nan 8.370 nan 0.000 0.515 40 A N 0.424 123.139 122.820 -0.176 0.000 2.310 40 A HA 0.529 4.852 4.320 0.004 0.000 0.260 40 A C 1.602 179.112 177.584 -0.124 0.000 1.112 40 A CA 0.389 52.329 52.037 -0.160 0.000 0.804 40 A CB 0.348 19.220 19.000 -0.214 0.000 1.081 40 A HN 0.123 nan 8.150 nan 0.000 0.499 41 A N 0.073 122.834 122.820 -0.098 0.000 1.873 41 A HA -0.029 4.294 4.320 0.004 0.000 0.215 41 A C 2.443 179.992 177.584 -0.058 0.000 1.186 41 A CA 2.331 54.328 52.037 -0.067 0.000 0.616 41 A CB -1.272 17.692 19.000 -0.059 0.000 0.823 41 A HN 1.564 nan 8.150 nan 0.000 0.442 42 S N -2.149 113.506 115.700 -0.075 0.000 2.355 42 S HA -0.171 4.302 4.470 0.004 0.000 0.222 42 S C 0.956 175.557 174.600 0.003 0.000 1.031 42 S CA 1.312 59.483 58.200 -0.048 0.000 0.993 42 S CB -0.273 62.883 63.200 -0.074 0.000 0.859 42 S HN 0.535 nan 8.310 nan 0.000 0.453 43 Q N -0.079 119.725 119.800 0.006 0.000 2.503 43 Q HA -0.094 4.248 4.340 0.004 0.000 0.267 43 Q C -0.774 175.430 176.000 0.339 0.000 1.030 43 Q CA 0.876 56.790 55.803 0.186 0.000 1.041 43 Q CB -1.292 27.541 28.738 0.159 0.000 1.406 43 Q HN 0.605 nan 8.270 nan 0.000 0.524 44 R N -0.227 120.411 120.500 0.230 0.000 2.778 44 R HA 0.547 4.890 4.340 0.004 0.000 0.277 44 R C 0.395 176.898 176.300 0.337 0.000 0.977 44 R CA -1.326 54.911 56.100 0.228 0.000 0.950 44 R CB 0.684 31.015 30.300 0.051 0.000 1.165 44 R HN 0.167 nan 8.270 nan 0.000 0.474 45 M N 1.702 121.500 119.600 0.329 0.000 2.252 45 M HA 0.050 4.533 4.480 0.004 0.000 0.348 45 M C -0.452 175.914 176.300 0.109 0.000 1.334 45 M CA 1.169 56.660 55.300 0.318 0.000 1.071 45 M CB 0.243 33.052 32.600 0.347 0.000 1.763 45 M HN 0.357 nan 8.290 nan 0.000 0.452 46 E N 6.569 126.764 120.200 -0.007 0.000 2.256 46 E HA 0.513 4.865 4.350 0.004 0.000 0.267 46 E C -2.527 173.945 176.600 -0.214 0.000 0.892 46 E CA -2.144 54.077 56.400 -0.299 0.000 0.775 46 E CB 1.335 30.904 29.700 -0.218 0.000 1.207 46 E HN 0.474 nan 8.360 nan 0.000 0.420 47 P HA 0.117 nan 4.420 nan 0.000 0.275 47 P C -0.292 176.924 177.300 -0.140 0.000 1.227 47 P CA -0.236 62.834 63.100 -0.050 0.000 0.781 47 P CB 0.887 32.557 31.700 -0.048 0.000 0.906 48 R N 1.010 121.412 120.500 -0.163 0.000 2.590 48 R HA 0.488 4.831 4.340 0.004 0.000 0.410 48 R C -0.196 175.970 176.300 -0.224 0.000 1.010 48 R CA -0.305 55.682 56.100 -0.189 0.000 1.155 48 R CB 0.800 30.977 30.300 -0.204 0.000 1.455 48 R HN 0.534 nan 8.270 nan 0.000 0.567 49 A N 1.051 123.682 122.820 -0.316 0.000 2.429 49 A HA 0.552 4.874 4.320 0.004 0.000 0.289 49 A C -2.285 175.009 177.584 -0.482 0.000 1.043 49 A CA -1.206 50.534 52.037 -0.496 0.000 0.722 49 A CB 1.835 20.256 19.000 -0.965 0.000 1.243 49 A HN -0.184 nan 8.150 nan 0.000 0.415 50 P HA -0.186 nan 4.420 nan 0.000 0.218 50 P C 1.180 178.472 177.300 -0.014 0.000 1.150 50 P CA 1.791 64.840 63.100 -0.084 0.000 0.841 50 P CB -0.004 31.702 31.700 0.010 0.000 0.784 51 W N -2.085 119.249 121.300 0.056 0.000 3.180 51 W HA 0.308 4.970 4.660 0.004 0.000 0.254 51 W C 0.841 177.403 176.519 0.072 0.000 1.318 51 W CA -0.206 57.171 57.345 0.053 0.000 1.608 51 W CB -0.757 28.720 29.460 0.028 0.000 1.124 51 W HN -0.041 nan 8.180 nan 0.000 0.694 52 I N 0.608 121.119 120.570 -0.097 0.000 4.288 52 I HA 0.094 4.267 4.170 0.004 0.000 0.331 52 I C 2.042 178.282 176.117 0.205 0.000 1.322 52 I CA 0.434 61.732 61.300 -0.003 0.000 1.149 52 I CB 0.146 38.001 38.000 -0.242 0.000 1.112 52 I HN -0.235 nan 8.210 nan 0.000 0.403 53 E N 0.382 120.689 120.200 0.177 0.000 2.153 53 E HA -0.180 4.173 4.350 0.004 0.000 0.194 53 E C 0.737 177.534 176.600 0.328 0.000 0.988 53 E CA 0.850 57.400 56.400 0.250 0.000 0.811 53 E CB 0.077 29.828 29.700 0.085 0.000 0.746 53 E HN 0.418 nan 8.360 nan 0.000 0.466 54 Q N 0.264 120.206 119.800 0.237 0.000 2.211 54 Q HA 0.029 4.372 4.340 0.004 0.000 0.231 54 Q C 0.666 176.781 176.000 0.192 0.000 0.865 54 Q CA 0.196 56.125 55.803 0.209 0.000 0.997 54 Q CB 0.979 29.803 28.738 0.144 0.000 1.101 54 Q HN 0.148 nan 8.270 nan 0.000 0.468 55 E N 1.005 121.316 120.200 0.186 0.000 2.268 55 E HA 0.037 4.389 4.350 0.004 0.000 0.195 55 E C 0.467 177.104 176.600 0.062 0.000 0.995 55 E CA 0.931 57.314 56.400 -0.028 0.000 0.836 55 E CB 0.162 29.527 29.700 -0.559 0.000 0.763 55 E HN 0.486 nan 8.360 nan 0.000 0.491 56 G N -1.288 107.642 108.800 0.216 0.000 2.555 56 G HA2 -0.147 3.816 3.960 0.004 0.000 0.686 56 G HA3 -0.147 3.816 3.960 0.004 0.000 0.686 56 G C -2.168 172.931 174.900 0.332 0.000 1.275 56 G CA -0.473 44.772 45.100 0.242 0.000 0.871 56 G HN -0.028 nan 8.290 nan 0.000 0.603 57 P HA -0.012 nan 4.420 nan 0.000 0.216 57 P C 1.567 178.997 177.300 0.217 0.000 1.153 57 P CA 1.452 64.709 63.100 0.263 0.000 0.844 57 P CB 0.192 31.996 31.700 0.173 0.000 0.787 58 E N -0.782 119.517 120.200 0.165 0.000 2.077 58 E HA -0.220 4.133 4.350 0.004 0.000 0.193 58 E C 1.964 178.616 176.600 0.088 0.000 0.989 58 E CA 1.263 57.736 56.400 0.121 0.000 0.800 58 E CB -0.699 29.073 29.700 0.120 0.000 0.746 58 E HN 0.240 nan 8.360 nan 0.000 0.452 59 Y N -0.593 119.674 120.300 -0.056 0.000 2.163 59 Y HA -0.196 4.356 4.550 0.004 0.000 0.288 59 Y C 2.084 177.822 175.900 -0.270 0.000 1.136 59 Y CA 2.146 60.100 58.100 -0.243 0.000 1.147 59 Y CB -0.690 37.530 38.460 -0.400 0.000 0.987 59 Y HN 0.036 nan 8.280 nan 0.000 0.509 60 W N 0.704 122.101 121.300 0.161 0.000 2.388 60 W HA -0.152 4.510 4.660 0.004 0.000 0.294 60 W C 2.081 178.582 176.519 -0.030 0.000 1.212 60 W CA 0.765 58.147 57.345 0.062 0.000 1.271 60 W CB -0.216 29.324 29.460 0.133 0.000 1.126 60 W HN 0.062 nan 8.180 nan 0.000 0.535 61 D N -0.429 120.093 120.400 0.203 0.000 2.097 61 D HA -0.138 4.505 4.640 0.004 0.000 0.195 61 D C 2.368 178.671 176.300 0.006 0.000 0.989 61 D CA 1.874 55.933 54.000 0.099 0.000 0.827 61 D CB -1.103 39.748 40.800 0.085 0.000 0.966 61 D HN 0.197 nan 8.370 nan 0.000 0.456 62 G N 0.897 109.655 108.800 -0.070 0.000 2.404 62 G HA2 -0.218 3.744 3.960 0.004 0.000 0.215 62 G HA3 -0.218 3.744 3.960 0.004 0.000 0.215 62 G C 1.532 176.312 174.900 -0.199 0.000 1.174 62 G CA 0.438 45.457 45.100 -0.135 0.000 0.780 62 G HN 0.113 nan 8.290 nan 0.000 0.537 63 E N 0.621 120.627 120.200 -0.324 0.000 2.058 63 E HA -0.117 4.236 4.350 0.004 0.000 0.194 63 E C 2.775 179.288 176.600 -0.145 0.000 0.997 63 E CA 1.523 57.736 56.400 -0.313 0.000 0.801 63 E CB -0.986 28.447 29.700 -0.445 0.000 0.746 63 E HN 0.333 nan 8.360 nan 0.000 0.450 64 T N 1.306 115.838 114.554 -0.036 0.000 2.652 64 T HA -0.199 4.153 4.350 0.004 0.000 0.267 64 T C 1.937 176.582 174.700 -0.093 0.000 1.039 64 T CA 1.667 63.759 62.100 -0.014 0.000 1.153 64 T CB -0.215 68.700 68.868 0.078 0.000 0.863 64 T HN 0.205 nan 8.240 nan 0.000 0.428 65 R N 1.306 121.766 120.500 -0.067 0.000 2.112 65 R HA -0.173 4.169 4.340 0.004 0.000 0.242 65 R C 2.207 178.447 176.300 -0.099 0.000 1.137 65 R CA 1.846 57.903 56.100 -0.072 0.000 0.944 65 R CB -0.147 30.121 30.300 -0.053 0.000 0.857 65 R HN 0.357 nan 8.270 nan 0.000 0.435 66 K N -0.245 120.088 120.400 -0.111 0.000 2.155 66 K HA -0.051 4.271 4.320 0.004 0.000 0.203 66 K C 1.977 178.518 176.600 -0.097 0.000 1.052 66 K CA 1.021 57.258 56.287 -0.084 0.000 0.948 66 K CB -0.050 32.388 32.500 -0.103 0.000 0.728 66 K HN 0.087 nan 8.250 nan 0.000 0.448 67 V N 1.827 121.603 119.914 -0.230 0.000 2.719 67 V HA -0.156 3.967 4.120 0.004 0.000 0.252 67 V C 1.674 177.535 176.094 -0.389 0.000 1.065 67 V CA 1.549 63.664 62.300 -0.308 0.000 1.086 67 V CB -0.188 31.416 31.823 -0.364 0.000 0.700 67 V HN 0.225 nan 8.190 nan 0.000 0.467 68 K N -0.028 120.139 120.400 -0.389 0.000 2.217 68 K HA -0.001 4.322 4.320 0.004 0.000 0.202 68 K C 2.148 178.610 176.600 -0.231 0.000 1.051 68 K CA 1.194 57.274 56.287 -0.345 0.000 0.952 68 K CB -0.209 32.170 32.500 -0.201 0.000 0.736 68 K HN 0.538 nan 8.250 nan 0.000 0.453 69 A N 0.933 123.671 122.820 -0.137 0.000 1.897 69 A HA -0.140 4.182 4.320 0.004 0.000 0.215 69 A C 1.649 179.186 177.584 -0.077 0.000 1.181 69 A CA 1.220 53.205 52.037 -0.087 0.000 0.620 69 A CB -0.598 18.375 19.000 -0.046 0.000 0.821 69 A HN 0.211 nan 8.150 nan 0.000 0.443 70 H N -0.378 118.573 119.070 -0.197 0.000 2.289 70 H HA -0.115 4.443 4.556 0.004 0.000 0.296 70 H C 2.635 177.759 175.328 -0.340 0.000 1.091 70 H CA 1.725 57.684 56.048 -0.148 0.000 1.274 70 H CB -0.477 29.203 29.762 -0.137 0.000 1.364 70 H HN 0.466 nan 8.280 nan 0.000 0.490 71 S N -0.412 114.825 115.700 -0.772 0.000 2.369 71 S HA -0.303 4.169 4.470 0.004 0.000 0.225 71 S C 2.220 176.484 174.600 -0.561 0.000 1.043 71 S CA 1.862 59.148 58.200 -1.524 0.000 1.074 71 S CB -0.263 62.288 63.200 -1.081 0.000 0.962 71 S HN 0.474 nan 8.310 nan 0.000 0.433 72 Q N 0.011 119.626 119.800 -0.309 0.000 2.002 72 Q HA -0.135 4.208 4.340 0.004 0.000 0.204 72 Q C 2.233 178.181 176.000 -0.086 0.000 0.988 72 Q CA 2.379 58.090 55.803 -0.153 0.000 0.843 72 Q CB -1.134 27.535 28.738 -0.116 0.000 0.908 72 Q HN 0.614 nan 8.270 nan 0.000 0.420 73 T N 0.826 115.339 114.554 -0.068 0.000 2.653 73 T HA -0.209 4.144 4.350 0.004 0.000 0.268 73 T C 1.652 176.367 174.700 0.023 0.000 1.035 73 T CA 1.688 63.769 62.100 -0.031 0.000 1.154 73 T CB -0.503 68.336 68.868 -0.049 0.000 0.862 73 T HN 0.459 nan 8.240 nan 0.000 0.441 74 H N 0.036 119.102 119.070 -0.008 0.000 2.457 74 H HA 0.054 4.612 4.556 0.004 0.000 0.294 74 H C 2.683 178.055 175.328 0.073 0.000 1.064 74 H CA 1.049 57.166 56.048 0.114 0.000 1.330 74 H CB 0.058 29.973 29.762 0.256 0.000 1.395 74 H HN 0.239 nan 8.280 nan 0.000 0.541 75 R N 0.704 121.264 120.500 0.099 0.000 2.075 75 R HA -0.085 4.257 4.340 0.004 0.000 0.232 75 R C 2.182 178.495 176.300 0.022 0.000 1.126 75 R CA 0.924 57.057 56.100 0.055 0.000 0.963 75 R CB 0.046 30.345 30.300 -0.001 0.000 0.858 75 R HN 0.028 nan 8.270 nan 0.000 0.435 76 V N 1.240 121.148 119.914 -0.010 0.000 2.453 76 V HA -0.188 3.934 4.120 0.004 0.000 0.247 76 V C 1.599 177.647 176.094 -0.078 0.000 1.048 76 V CA 1.756 64.029 62.300 -0.045 0.000 1.049 76 V CB -0.426 31.364 31.823 -0.055 0.000 0.672 76 V HN 0.324 nan 8.190 nan 0.000 0.457 77 D N 0.414 120.773 120.400 -0.069 0.000 2.116 77 D HA -0.182 4.460 4.640 0.004 0.000 0.193 77 D C 2.159 178.371 176.300 -0.147 0.000 0.998 77 D CA 1.368 55.294 54.000 -0.123 0.000 0.836 77 D CB -0.321 40.430 40.800 -0.082 0.000 0.951 77 D HN 0.320 nan 8.370 nan 0.000 0.449 78 L N 0.544 121.750 121.223 -0.028 0.000 2.013 78 L HA -0.175 4.167 4.340 0.004 0.000 0.212 78 L C 2.607 179.426 176.870 -0.084 0.000 1.073 78 L CA 1.698 56.544 54.840 0.009 0.000 0.753 78 L CB -0.777 41.349 42.059 0.113 0.000 0.890 78 L HN 0.117 nan 8.230 nan 0.000 0.432 79 G N -1.363 107.388 108.800 -0.083 0.000 2.440 79 G HA2 -0.256 3.706 3.960 0.004 0.000 0.218 79 G HA3 -0.256 3.706 3.960 0.004 0.000 0.218 79 G C 1.555 176.333 174.900 -0.204 0.000 1.154 79 G CA 1.341 46.376 45.100 -0.108 0.000 0.767 79 G HN 0.311 nan 8.290 nan 0.000 0.552 80 T N 1.069 115.446 114.554 -0.294 0.000 2.821 80 T HA 0.028 4.381 4.350 0.004 0.000 0.267 80 T C 2.400 176.625 174.700 -0.792 0.000 1.046 80 T CA 0.683 62.474 62.100 -0.515 0.000 1.139 80 T CB -0.115 68.427 68.868 -0.544 0.000 0.871 80 T HN 0.137 nan 8.240 nan 0.000 0.454 81 L N 0.281 121.119 121.223 -0.641 0.000 2.109 81 L HA 0.038 4.381 4.340 0.004 0.000 0.207 81 L C 2.873 179.557 176.870 -0.310 0.000 1.086 81 L CA 0.962 55.410 54.840 -0.654 0.000 0.760 81 L CB -0.401 41.024 42.059 -1.056 0.000 0.910 81 L HN 0.124 nan 8.230 nan 0.000 0.437 82 R N 0.210 120.569 120.500 -0.235 0.000 2.096 82 R HA -0.184 4.159 4.340 0.004 0.000 0.240 82 R C 2.191 178.463 176.300 -0.046 0.000 1.139 82 R CA 1.748 57.777 56.100 -0.117 0.000 0.952 82 R CB -0.530 29.700 30.300 -0.117 0.000 0.854 82 R HN 0.427 nan 8.270 nan 0.000 0.436 83 G N -0.255 108.485 108.800 -0.100 0.000 2.433 83 G HA2 -0.267 3.695 3.960 0.004 0.000 0.216 83 G HA3 -0.267 3.695 3.960 0.004 0.000 0.216 83 G C 1.073 176.005 174.900 0.054 0.000 1.186 83 G CA 0.608 45.688 45.100 -0.034 0.000 0.779 83 G HN 0.285 nan 8.290 nan 0.000 0.543 84 Y N 0.078 120.274 120.300 -0.173 0.000 2.139 84 Y HA -0.139 4.413 4.550 0.004 0.000 0.282 84 Y C 2.327 178.002 175.900 -0.375 0.000 1.179 84 Y CA 0.637 58.546 58.100 -0.318 0.000 1.161 84 Y CB -0.877 37.295 38.460 -0.480 0.000 0.970 84 Y HN 0.374 nan 8.280 nan 0.000 0.511 85 Y N -1.093 119.272 120.300 0.109 0.000 2.457 85 Y HA 0.115 4.668 4.550 0.005 0.000 0.263 85 Y C 0.929 176.868 175.900 0.064 0.000 1.164 85 Y CA 0.094 58.249 58.100 0.092 0.000 1.274 85 Y CB -0.023 38.517 38.460 0.133 0.000 1.097 85 Y HN 0.031 nan 8.280 nan 0.000 0.523 86 N N 1.542 120.328 118.700 0.142 0.000 2.758 86 N HA -0.218 4.525 4.740 0.004 0.000 0.248 86 N C -0.891 174.680 175.510 0.102 0.000 1.076 86 N CA 0.504 53.609 53.050 0.092 0.000 0.696 86 N CB -1.043 37.491 38.487 0.078 0.000 0.979 86 N HN 0.463 nan 8.380 nan 0.000 0.550 87 Q N -0.333 119.524 119.800 0.095 0.000 2.214 87 Q HA 0.513 4.855 4.340 0.004 0.000 0.251 87 Q C 0.432 176.471 176.000 0.065 0.000 0.936 87 Q CA -0.465 55.392 55.803 0.089 0.000 0.894 87 Q CB 1.011 29.772 28.738 0.038 0.000 1.252 87 Q HN 0.487 nan 8.270 nan 0.000 0.448 88 S N -0.146 115.613 115.700 0.098 0.000 2.589 88 S HA -0.024 4.449 4.470 0.004 0.000 0.265 88 S C 0.661 175.316 174.600 0.093 0.000 1.342 88 S CA -0.254 57.996 58.200 0.084 0.000 1.005 88 S CB 0.585 63.835 63.200 0.083 0.000 0.909 88 S HN 0.804 nan 8.310 nan 0.000 0.555 89 E N 0.103 120.343 120.200 0.067 0.000 2.489 89 E HA 0.190 4.542 4.350 0.004 0.000 0.193 89 E C 1.402 178.049 176.600 0.078 0.000 1.057 89 E CA 0.433 56.871 56.400 0.063 0.000 0.866 89 E CB -0.212 29.512 29.700 0.039 0.000 0.916 89 E HN 0.707 nan 8.360 nan 0.000 0.500 90 A N 1.647 124.517 122.820 0.084 0.000 2.030 90 A HA 0.248 4.571 4.320 0.004 0.000 0.215 90 A C 1.520 179.154 177.584 0.082 0.000 1.164 90 A CA 0.486 52.565 52.037 0.069 0.000 0.697 90 A CB -0.235 18.795 19.000 0.050 0.000 0.827 90 A HN 0.281 nan 8.150 nan 0.000 0.457 91 G N -0.032 108.851 108.800 0.140 0.000 2.432 91 G HA2 0.397 4.360 3.960 0.004 0.000 0.257 91 G HA3 0.397 4.360 3.960 0.004 0.000 0.257 91 G C 0.011 174.974 174.900 0.106 0.000 1.238 91 G CA 0.406 45.565 45.100 0.099 0.000 0.838 91 G HN 0.271 nan 8.290 nan 0.000 0.547 92 S N 1.039 116.689 115.700 -0.084 0.000 2.489 92 S HA 0.493 4.966 4.470 0.004 0.000 0.277 92 S C -0.414 174.009 174.600 -0.295 0.000 1.230 92 S CA -0.605 57.563 58.200 -0.054 0.000 1.053 92 S CB 0.179 63.348 63.200 -0.051 0.000 0.955 92 S HN 0.631 nan 8.310 nan 0.000 0.488 93 H N 1.360 120.430 119.070 -0.001 0.000 2.865 93 H HA 0.537 5.096 4.556 0.005 0.000 0.372 93 H C -0.479 174.837 175.328 -0.020 0.000 1.173 93 H CA -0.558 55.443 56.048 -0.078 0.000 1.147 93 H CB 1.909 31.640 29.762 -0.051 0.000 1.805 93 H HN 0.491 nan 8.280 nan 0.000 0.553 94 T N 1.823 116.378 114.554 0.001 0.000 2.807 94 T HA 0.481 4.834 4.350 0.004 0.000 0.279 94 T C -0.650 174.147 174.700 0.162 0.000 0.993 94 T CA -0.668 61.472 62.100 0.066 0.000 0.970 94 T CB 1.019 69.887 68.868 0.001 0.000 0.950 94 T HN 0.190 nan 8.240 nan 0.000 0.441 95 V N 3.804 123.879 119.914 0.267 0.000 2.555 95 V HA 0.526 4.649 4.120 0.004 0.000 0.302 95 V C -0.415 175.822 176.094 0.239 0.000 1.038 95 V CA -0.715 61.782 62.300 0.328 0.000 0.887 95 V CB 1.909 33.977 31.823 0.409 0.000 0.991 95 V HN 0.823 nan 8.190 nan 0.000 0.434 96 Q N 3.472 123.359 119.800 0.144 0.000 2.305 96 Q HA 0.615 4.958 4.340 0.004 0.000 0.271 96 Q C -0.922 175.027 176.000 -0.085 0.000 1.046 96 Q CA -0.688 55.169 55.803 0.089 0.000 0.798 96 Q CB 3.163 31.967 28.738 0.110 0.000 1.286 96 Q HN 0.677 nan 8.270 nan 0.000 0.435 97 R N 3.190 123.686 120.500 -0.006 0.000 2.574 97 R HA 0.573 4.915 4.340 0.004 0.000 0.288 97 R C -1.678 174.694 176.300 0.121 0.000 1.004 97 R CA -0.545 55.504 56.100 -0.084 0.000 0.895 97 R CB 1.572 31.826 30.300 -0.077 0.000 1.191 97 R HN 0.588 nan 8.270 nan 0.000 0.444 98 M N 5.680 125.308 119.600 0.047 0.000 2.327 98 M HA 0.345 4.827 4.480 0.004 0.000 0.298 98 M C -2.013 174.346 176.300 0.100 0.000 1.065 98 M CA -0.687 54.566 55.300 -0.078 0.000 0.916 98 M CB 1.700 34.216 32.600 -0.140 0.000 1.630 98 M HN 0.748 nan 8.290 nan 0.000 0.442 99 Y N 1.849 122.252 120.300 0.172 0.000 2.638 99 Y HA 0.977 5.530 4.550 0.005 0.000 0.339 99 Y C -0.374 175.656 175.900 0.216 0.000 1.084 99 Y CA -0.660 57.609 58.100 0.281 0.000 1.068 99 Y CB 1.206 39.931 38.460 0.442 0.000 1.294 99 Y HN 0.889 nan 8.280 nan 0.000 0.480 100 G N -0.839 108.105 108.800 0.240 0.000 2.327 100 G HA2 0.474 4.437 3.960 0.004 0.000 0.291 100 G HA3 0.474 4.437 3.960 0.004 0.000 0.291 100 G C -1.800 172.766 174.900 -0.556 0.000 1.290 100 G CA -0.467 44.621 45.100 -0.020 0.000 0.857 100 G HN 1.659 nan 8.290 nan 0.000 0.520 101 c N -0.696 117.742 118.600 -0.269 0.000 2.880 101 c HA 0.858 5.431 4.570 0.004 0.000 0.320 101 c C -1.316 172.774 174.090 0.001 0.000 1.176 101 c CA -1.256 54.986 56.329 -0.144 0.000 1.390 101 c CB 1.451 44.000 42.510 0.065 0.000 1.846 101 c HN 0.750 nan 8.230 nan 0.000 0.478 102 D N 1.065 121.459 120.400 -0.009 0.000 2.228 102 D HA 0.695 5.337 4.640 0.004 0.000 0.247 102 D C -0.139 176.114 176.300 -0.078 0.000 0.995 102 D CA -0.169 53.838 54.000 0.013 0.000 0.903 102 D CB 2.094 42.922 40.800 0.047 0.000 1.205 102 D HN 1.017 nan 8.370 nan 0.000 0.459 103 V N -1.833 118.072 119.914 -0.015 0.000 2.823 103 V HA 0.935 5.058 4.120 0.004 0.000 0.312 103 V C 0.527 176.659 176.094 0.063 0.000 1.072 103 V CA -0.734 61.570 62.300 0.007 0.000 0.937 103 V CB 1.494 33.324 31.823 0.013 0.000 1.013 103 V HN 0.515 nan 8.190 nan 0.000 0.430 104 G N 1.616 110.468 108.800 0.086 0.000 2.570 104 G HA2 0.349 4.312 3.960 0.004 0.000 0.276 104 G HA3 0.349 4.312 3.960 0.004 0.000 0.276 104 G C 0.812 175.842 174.900 0.217 0.000 1.346 104 G CA 0.147 45.308 45.100 0.102 0.000 1.034 104 G HN 1.056 nan 8.290 nan 0.000 0.512 105 S N 0.177 115.974 115.700 0.162 0.000 2.469 105 S HA -0.113 4.359 4.470 0.004 0.000 0.238 105 S C 1.767 176.474 174.600 0.179 0.000 0.998 105 S CA 1.554 59.867 58.200 0.189 0.000 0.957 105 S CB -0.180 63.068 63.200 0.081 0.000 0.764 105 S HN 0.757 nan 8.310 nan 0.000 0.514 106 D N -1.486 119.011 120.400 0.161 0.000 2.349 106 D HA -0.064 4.578 4.640 0.004 0.000 0.215 106 D C -0.076 176.372 176.300 0.247 0.000 1.016 106 D CA -0.069 53.991 54.000 0.100 0.000 0.870 106 D CB -0.376 40.465 40.800 0.067 0.000 0.917 106 D HN 0.355 nan 8.370 nan 0.000 0.524 107 W N 0.814 122.136 121.300 0.036 0.000 3.105 107 W HA -0.215 4.448 4.660 0.004 0.000 0.308 107 W C -0.475 176.063 176.519 0.031 0.000 1.182 107 W CA -0.588 56.775 57.345 0.030 0.000 0.612 107 W CB -2.459 26.997 29.460 -0.006 0.000 2.238 107 W HN 0.063 nan 8.180 nan 0.000 1.307 108 R N 0.222 120.858 120.500 0.226 0.000 2.532 108 R HA 0.458 4.801 4.340 0.004 0.000 0.295 108 R C 0.328 176.725 176.300 0.162 0.000 0.968 108 R CA -1.303 54.901 56.100 0.174 0.000 0.916 108 R CB 0.846 31.231 30.300 0.142 0.000 1.124 108 R HN -0.164 nan 8.270 nan 0.000 0.463 109 F N 2.397 122.371 119.950 0.039 0.000 2.547 109 F HA -0.223 4.307 4.527 0.005 0.000 0.386 109 F C 0.697 176.522 175.800 0.042 0.000 1.031 109 F CA 0.780 58.796 58.000 0.027 0.000 1.255 109 F CB 0.487 39.492 39.000 0.009 0.000 0.947 109 F HN 0.519 nan 8.300 nan 0.000 0.574 110 L N 5.116 125.815 121.223 -0.874 0.000 2.815 110 L HA 0.393 4.736 4.340 0.004 0.000 0.241 110 L C -0.235 176.208 176.870 -0.711 0.000 1.047 110 L CA 0.687 55.208 54.840 -0.532 0.000 0.939 110 L CB -0.073 41.843 42.059 -0.238 0.000 1.490 110 L HN 0.775 nan 8.230 nan 0.000 0.510 111 R N -1.453 118.417 120.500 -1.050 0.000 2.765 111 R HA 0.638 4.980 4.340 0.004 0.000 0.277 111 R C -1.078 175.055 176.300 -0.278 0.000 1.028 111 R CA -0.504 55.271 56.100 -0.543 0.000 0.860 111 R CB 0.269 30.521 30.300 -0.081 0.000 1.270 111 R HN 0.020 nan 8.270 nan 0.000 0.484 112 G N 0.235 109.139 108.800 0.174 0.000 2.730 112 G HA2 0.797 4.760 3.960 0.004 0.000 0.289 112 G HA3 0.797 4.760 3.960 0.004 0.000 0.289 112 G C -1.809 173.214 174.900 0.205 0.000 1.341 112 G CA -0.946 44.218 45.100 0.106 0.000 0.932 112 G HN 0.690 nan 8.290 nan 0.000 0.481 113 Y N -1.818 118.644 120.300 0.270 0.000 2.573 113 Y HA 0.709 5.263 4.550 0.005 0.000 0.328 113 Y C -1.236 174.901 175.900 0.395 0.000 1.170 113 Y CA -1.395 56.860 58.100 0.259 0.000 1.078 113 Y CB 1.604 40.173 38.460 0.181 0.000 1.341 113 Y HN 0.752 nan 8.280 nan 0.000 0.459 114 H N 2.663 121.996 119.070 0.439 0.000 3.277 114 H HA 0.404 4.963 4.556 0.005 0.000 0.329 114 H C -1.901 173.738 175.328 0.518 0.000 1.034 114 H CA -0.317 56.024 56.048 0.488 0.000 1.530 114 H CB 1.518 31.528 29.762 0.414 0.000 1.837 114 H HN 1.015 nan 8.280 nan 0.000 0.493 115 Q N 3.524 123.504 119.800 0.299 0.000 2.413 115 Q HA 0.375 4.718 4.340 0.004 0.000 0.276 115 Q C -1.549 174.656 176.000 0.341 0.000 1.099 115 Q CA -1.019 54.998 55.803 0.357 0.000 0.814 115 Q CB 3.446 32.346 28.738 0.271 0.000 1.379 115 Q HN 0.493 nan 8.270 nan 0.000 0.436 116 Y N -0.290 120.196 120.300 0.309 0.000 2.492 116 Y HA 0.681 5.234 4.550 0.004 0.000 0.346 116 Y C -1.252 174.853 175.900 0.342 0.000 0.997 116 Y CA -0.526 57.779 58.100 0.341 0.000 1.025 116 Y CB 2.272 40.997 38.460 0.441 0.000 1.263 116 Y HN 0.728 nan 8.280 nan 0.000 0.454 117 A N 3.276 126.338 122.820 0.404 0.000 2.515 117 A HA 0.648 4.971 4.320 0.004 0.000 0.298 117 A C -2.606 175.198 177.584 0.367 0.000 1.059 117 A CA -0.578 51.683 52.037 0.373 0.000 0.698 117 A CB 1.179 20.320 19.000 0.235 0.000 1.289 117 A HN 0.613 nan 8.150 nan 0.000 0.404 118 Y N 1.454 121.850 120.300 0.161 0.000 2.350 118 Y HA 0.444 4.997 4.550 0.005 0.000 0.338 118 Y C -0.188 175.724 175.900 0.021 0.000 0.961 118 Y CA -0.901 57.226 58.100 0.045 0.000 1.100 118 Y CB 1.174 39.569 38.460 -0.107 0.000 1.179 118 Y HN 0.878 nan 8.280 nan 0.000 0.454 119 D N 4.501 124.679 120.400 -0.371 0.000 2.686 119 D HA -0.186 4.457 4.640 0.004 0.000 0.235 119 D C 1.112 177.340 176.300 -0.120 0.000 1.160 119 D CA 1.777 55.585 54.000 -0.320 0.000 0.645 119 D CB -1.144 39.368 40.800 -0.479 0.000 1.039 119 D HN 1.254 nan 8.370 nan 0.000 0.423 120 G N -0.141 108.640 108.800 -0.031 0.000 2.168 120 G HA2 -0.369 3.593 3.960 0.004 0.000 0.257 120 G HA3 -0.369 3.593 3.960 0.004 0.000 0.257 120 G C 0.255 175.178 174.900 0.038 0.000 0.997 120 G CA 0.993 46.099 45.100 0.010 0.000 0.708 120 G HN 0.654 nan 8.290 nan 0.000 0.520 121 K N 0.165 120.606 120.400 0.069 0.000 2.375 121 K HA 0.418 4.741 4.320 0.004 0.000 0.249 121 K C -0.799 175.911 176.600 0.184 0.000 0.942 121 K CA -1.005 55.344 56.287 0.104 0.000 0.806 121 K CB 1.062 33.611 32.500 0.082 0.000 1.227 121 K HN -0.048 nan 8.250 nan 0.000 0.430 122 D N 2.814 123.320 120.400 0.177 0.000 2.586 122 D HA -0.100 4.543 4.640 0.004 0.000 0.234 122 D C 0.055 176.537 176.300 0.303 0.000 1.132 122 D CA 0.714 54.848 54.000 0.222 0.000 0.860 122 D CB 0.416 41.313 40.800 0.162 0.000 1.159 122 D HN 0.465 nan 8.370 nan 0.000 0.490 123 Y N 3.669 124.102 120.300 0.221 0.000 2.453 123 Y HA 0.376 4.929 4.550 0.004 0.000 0.273 123 Y C 0.313 176.299 175.900 0.143 0.000 1.130 123 Y CA 0.219 58.446 58.100 0.211 0.000 1.271 123 Y CB 0.552 39.177 38.460 0.275 0.000 1.253 123 Y HN 0.434 nan 8.280 nan 0.000 0.512 124 I N 0.461 121.093 120.570 0.104 0.000 2.841 124 I HA 0.629 4.801 4.170 0.004 0.000 0.298 124 I C -1.990 174.352 176.117 0.374 0.000 1.304 124 I CA -0.954 60.365 61.300 0.032 0.000 1.019 124 I CB 1.996 39.787 38.000 -0.349 0.000 1.282 124 I HN 0.182 nan 8.210 nan 0.000 0.432 125 A N 5.976 129.064 122.820 0.445 0.000 2.486 125 A HA 0.652 4.975 4.320 0.004 0.000 0.300 125 A C -1.755 176.130 177.584 0.502 0.000 1.048 125 A CA -0.540 51.808 52.037 0.518 0.000 0.696 125 A CB 1.665 20.861 19.000 0.327 0.000 1.278 125 A HN 0.625 nan 8.150 nan 0.000 0.405 126 L N 1.843 123.283 121.223 0.361 0.000 2.462 126 L HA 0.257 4.600 4.340 0.004 0.000 0.272 126 L C 0.577 177.429 176.870 -0.030 0.000 1.166 126 L CA 0.671 55.407 54.840 -0.173 0.000 0.880 126 L CB -0.069 41.880 42.059 -0.183 0.000 1.142 126 L HN 0.724 nan 8.230 nan 0.000 0.473 127 K N 3.295 123.623 120.400 -0.119 0.000 2.149 127 K HA 0.039 4.362 4.320 0.004 0.000 0.245 127 K C 0.898 177.497 176.600 -0.001 0.000 1.024 127 K CA -0.245 56.029 56.287 -0.023 0.000 0.899 127 K CB 0.437 32.920 32.500 -0.029 0.000 1.038 127 K HN 0.638 nan 8.250 nan 0.000 0.496 128 E N 1.200 121.422 120.200 0.037 0.000 2.265 128 E HA -0.199 4.153 4.350 0.004 0.000 0.196 128 E C 0.766 177.403 176.600 0.062 0.000 0.996 128 E CA 1.337 57.777 56.400 0.067 0.000 0.832 128 E CB 0.138 29.874 29.700 0.059 0.000 0.756 128 E HN 0.559 nan 8.360 nan 0.000 0.491 129 D N -0.112 120.302 120.400 0.023 0.000 2.355 129 D HA -0.145 4.498 4.640 0.004 0.000 0.218 129 D C 1.203 177.501 176.300 -0.005 0.000 1.004 129 D CA 0.236 54.247 54.000 0.018 0.000 0.880 129 D CB -0.309 40.492 40.800 0.003 0.000 0.911 129 D HN 0.315 nan 8.370 nan 0.000 0.528 130 L N -1.238 119.959 121.223 -0.044 0.000 4.429 130 L HA -0.285 4.058 4.340 0.004 0.000 0.422 130 L C 0.702 177.481 176.870 -0.152 0.000 1.149 130 L CA 0.789 55.574 54.840 -0.093 0.000 0.972 130 L CB -1.580 40.471 42.059 -0.013 0.000 2.059 130 L HN 0.278 nan 8.230 nan 0.000 0.870 131 R N -0.999 119.402 120.500 -0.165 0.000 2.541 131 R HA 0.291 4.634 4.340 0.004 0.000 0.332 131 R C 0.531 176.724 176.300 -0.178 0.000 0.951 131 R CA 0.741 56.767 56.100 -0.124 0.000 1.136 131 R CB 1.212 31.490 30.300 -0.037 0.000 1.449 131 R HN 0.404 nan 8.270 nan 0.000 0.531 132 S N -0.616 114.876 115.700 -0.347 0.000 2.638 132 S HA 0.636 5.109 4.470 0.004 0.000 0.274 132 S C -1.640 172.653 174.600 -0.512 0.000 1.157 132 S CA -0.929 57.098 58.200 -0.288 0.000 0.826 132 S CB 1.443 64.604 63.200 -0.065 0.000 1.139 132 S HN 0.238 nan 8.310 nan 0.000 0.474 133 W N 0.026 121.368 121.300 0.070 0.000 2.844 133 W HA 0.630 5.293 4.660 0.004 0.000 0.340 133 W C -0.806 175.724 176.519 0.018 0.000 1.093 133 W CA -0.572 56.812 57.345 0.065 0.000 1.212 133 W CB 2.364 31.854 29.460 0.049 0.000 1.422 133 W HN 0.622 nan 8.180 nan 0.000 0.515 134 T N 2.487 117.197 114.554 0.260 0.000 2.864 134 T HA 0.586 4.938 4.350 0.004 0.000 0.310 134 T C -0.376 174.366 174.700 0.071 0.000 1.040 134 T CA -0.470 61.707 62.100 0.129 0.000 0.977 134 T CB 0.649 69.582 68.868 0.107 0.000 0.976 134 T HN 0.489 nan 8.240 nan 0.000 0.459 135 A N 2.336 125.139 122.820 -0.028 0.000 2.269 135 A HA 0.726 5.049 4.320 0.004 0.000 0.302 135 A C 1.529 179.056 177.584 -0.095 0.000 1.266 135 A CA -0.446 51.498 52.037 -0.154 0.000 0.894 135 A CB 0.212 19.036 19.000 -0.292 0.000 1.147 135 A HN 0.962 nan 8.150 nan 0.000 0.537 136 A N 2.686 125.471 122.820 -0.059 0.000 1.948 136 A HA 0.037 4.359 4.320 0.004 0.000 0.220 136 A C 0.841 178.437 177.584 0.021 0.000 1.177 136 A CA 2.203 54.252 52.037 0.021 0.000 0.636 136 A CB -0.514 18.541 19.000 0.092 0.000 0.815 136 A HN 0.944 nan 8.150 nan 0.000 0.449 137 D N -5.343 115.053 120.400 -0.006 0.000 2.812 137 D HA 0.372 5.014 4.640 0.004 0.000 0.318 137 D C 0.369 176.637 176.300 -0.053 0.000 1.234 137 D CA -0.458 53.556 54.000 0.022 0.000 0.989 137 D CB -0.042 40.839 40.800 0.135 0.000 1.442 137 D HN -0.130 nan 8.370 nan 0.000 0.537 138 M N 0.246 119.824 119.600 -0.037 0.000 2.149 138 M HA 0.055 4.537 4.480 0.004 0.000 0.261 138 M C 1.748 177.928 176.300 -0.201 0.000 1.064 138 M CA 2.320 57.558 55.300 -0.102 0.000 1.102 138 M CB -0.581 31.978 32.600 -0.068 0.000 1.369 138 M HN 0.606 nan 8.290 nan 0.000 0.408 139 A N -0.793 121.906 122.820 -0.201 0.000 1.929 139 A HA 0.156 4.479 4.320 0.004 0.000 0.216 139 A C 2.194 179.574 177.584 -0.340 0.000 1.176 139 A CA 1.487 53.297 52.037 -0.378 0.000 0.628 139 A CB -1.110 17.493 19.000 -0.662 0.000 0.816 139 A HN 0.560 nan 8.150 nan 0.000 0.444 140 A N -1.228 121.412 122.820 -0.301 0.000 2.206 140 A HA -0.011 4.312 4.320 0.004 0.000 0.211 140 A C 1.926 179.122 177.584 -0.647 0.000 1.158 140 A CA 0.978 52.561 52.037 -0.756 0.000 0.761 140 A CB -0.267 18.136 19.000 -0.996 0.000 0.801 140 A HN 0.453 nan 8.150 nan 0.000 0.473 141 Q N -0.361 119.133 119.800 -0.510 0.000 2.119 141 Q HA -0.096 4.246 4.340 0.004 0.000 0.201 141 Q C 2.016 177.543 176.000 -0.789 0.000 0.972 141 Q CA 1.934 57.368 55.803 -0.615 0.000 0.847 141 Q CB -0.903 27.575 28.738 -0.435 0.000 0.903 141 Q HN 0.647 nan 8.270 nan 0.000 0.433 142 T N 0.868 115.078 114.554 -0.572 0.000 2.708 142 T HA -0.112 4.240 4.350 0.004 0.000 0.266 142 T C 1.894 176.321 174.700 -0.455 0.000 1.037 142 T CA 1.917 63.744 62.100 -0.456 0.000 1.146 142 T CB -0.391 68.090 68.868 -0.645 0.000 0.865 142 T HN 0.336 nan 8.240 nan 0.000 0.435 143 T N 1.803 116.027 114.554 -0.551 0.000 2.720 143 T HA -0.114 4.239 4.350 0.004 0.000 0.268 143 T C 1.940 176.033 174.700 -1.012 0.000 1.037 143 T CA 1.437 63.071 62.100 -0.777 0.000 1.144 143 T CB -0.205 68.149 68.868 -0.857 0.000 0.864 143 T HN 0.436 nan 8.240 nan 0.000 0.444 144 K N 0.471 120.370 120.400 -0.835 0.000 2.009 144 K HA -0.205 4.117 4.320 0.004 0.000 0.210 144 K C 2.116 178.469 176.600 -0.412 0.000 1.049 144 K CA 1.777 57.664 56.287 -0.668 0.000 0.929 144 K CB -0.273 31.928 32.500 -0.498 0.000 0.714 144 K HN 0.576 nan 8.250 nan 0.000 0.440 145 H N -0.023 118.883 119.070 -0.274 0.000 2.290 145 H HA -0.150 4.409 4.556 0.005 0.000 0.298 145 H C 2.248 177.487 175.328 -0.149 0.000 1.087 145 H CA 1.801 57.746 56.048 -0.172 0.000 1.291 145 H CB -0.033 29.636 29.762 -0.157 0.000 1.369 145 H HN 0.240 nan 8.280 nan 0.000 0.492 146 K N 0.404 120.764 120.400 -0.067 0.000 2.044 146 K HA -0.219 4.104 4.320 0.004 0.000 0.210 146 K C 1.603 178.273 176.600 0.116 0.000 1.049 146 K CA 1.850 58.133 56.287 -0.007 0.000 0.927 146 K CB -0.101 32.377 32.500 -0.037 0.000 0.713 146 K HN 0.312 nan 8.250 nan 0.000 0.443 147 W N 1.536 122.666 121.300 -0.283 0.000 2.476 147 W HA 0.015 4.677 4.660 0.004 0.000 0.281 147 W C 1.873 178.284 176.519 -0.180 0.000 1.230 147 W CA 0.550 57.693 57.345 -0.337 0.000 1.287 147 W CB -0.551 28.451 29.460 -0.763 0.000 1.108 147 W HN 0.261 nan 8.180 nan 0.000 0.567 148 E N 0.133 120.381 120.200 0.080 0.000 2.110 148 E HA -0.134 4.219 4.350 0.004 0.000 0.193 148 E C 2.320 178.852 176.600 -0.113 0.000 0.988 148 E CA 1.408 57.855 56.400 0.079 0.000 0.804 148 E CB -0.441 29.323 29.700 0.107 0.000 0.745 148 E HN 0.121 nan 8.360 nan 0.000 0.458 149 A N 1.621 124.401 122.820 -0.067 0.000 1.877 149 A HA -0.049 4.273 4.320 0.004 0.000 0.216 149 A C 2.307 179.815 177.584 -0.126 0.000 1.186 149 A CA 1.628 53.604 52.037 -0.102 0.000 0.620 149 A CB -0.454 18.530 19.000 -0.025 0.000 0.822 149 A HN 0.268 nan 8.150 nan 0.000 0.443 150 A N -2.074 120.728 122.820 -0.030 0.000 2.278 150 A HA 0.242 4.564 4.320 0.004 0.000 0.212 150 A C 0.485 178.136 177.584 0.111 0.000 1.213 150 A CA 0.346 52.409 52.037 0.043 0.000 0.840 150 A CB -0.620 18.395 19.000 0.026 0.000 0.866 150 A HN 0.608 nan 8.150 nan 0.000 0.489 151 H N -1.616 117.494 119.070 0.066 0.000 2.748 151 H HA -0.133 4.426 4.556 0.004 0.000 0.322 151 H C 1.039 176.400 175.328 0.055 0.000 1.208 151 H CA 0.549 56.643 56.048 0.076 0.000 1.151 151 H CB -1.899 27.884 29.762 0.036 0.000 1.505 151 H HN 0.299 nan 8.280 nan 0.000 0.429 152 V N -0.096 119.906 119.914 0.147 0.000 2.379 152 V HA -0.211 3.912 4.120 0.004 0.000 0.245 152 V C 2.648 178.862 176.094 0.200 0.000 1.044 152 V CA 1.939 64.266 62.300 0.045 0.000 1.036 152 V CB -0.596 31.072 31.823 -0.257 0.000 0.664 152 V HN 0.695 nan 8.190 nan 0.000 0.453 153 A N 0.253 123.330 122.820 0.429 0.000 1.903 153 A HA -0.318 4.004 4.320 0.004 0.000 0.219 153 A C 2.112 179.716 177.584 0.034 0.000 1.191 153 A CA 2.406 54.525 52.037 0.137 0.000 0.638 153 A CB -0.567 18.421 19.000 -0.021 0.000 0.823 153 A HN 0.590 nan 8.150 nan 0.000 0.451 154 E N -0.189 120.059 120.200 0.080 0.000 2.077 154 E HA -0.199 4.153 4.350 0.004 0.000 0.193 154 E C 2.246 178.848 176.600 0.002 0.000 0.989 154 E CA 1.623 58.045 56.400 0.038 0.000 0.800 154 E CB -0.268 29.473 29.700 0.068 0.000 0.746 154 E HN 0.780 nan 8.360 nan 0.000 0.452 155 Q N -0.119 119.679 119.800 -0.003 0.000 2.224 155 Q HA -0.080 4.263 4.340 0.004 0.000 0.203 155 Q C 2.100 178.072 176.000 -0.045 0.000 0.970 155 Q CA 0.789 56.569 55.803 -0.038 0.000 0.865 155 Q CB -0.003 28.692 28.738 -0.073 0.000 0.922 155 Q HN 0.314 nan 8.270 nan 0.000 0.445 156 L N -0.161 121.026 121.223 -0.059 0.000 2.102 156 L HA -0.067 4.276 4.340 0.004 0.000 0.202 156 L C 2.600 179.479 176.870 0.014 0.000 1.076 156 L CA 0.787 55.592 54.840 -0.058 0.000 0.761 156 L CB -0.368 41.611 42.059 -0.134 0.000 0.921 156 L HN 0.130 nan 8.230 nan 0.000 0.444 157 R N 0.675 121.158 120.500 -0.027 0.000 2.117 157 R HA -0.214 4.128 4.340 0.004 0.000 0.243 157 R C 2.260 178.508 176.300 -0.086 0.000 1.143 157 R CA 1.576 57.640 56.100 -0.059 0.000 0.968 157 R CB -0.225 30.033 30.300 -0.069 0.000 0.863 157 R HN 0.353 nan 8.270 nan 0.000 0.444 158 A N 0.143 122.937 122.820 -0.043 0.000 1.858 158 A HA -0.232 4.091 4.320 0.004 0.000 0.216 158 A C 2.037 179.613 177.584 -0.012 0.000 1.190 158 A CA 1.467 53.480 52.037 -0.040 0.000 0.617 158 A CB -0.996 17.996 19.000 -0.014 0.000 0.827 158 A HN 0.648 nan 8.150 nan 0.000 0.443 159 Y N 0.595 120.849 120.300 -0.077 0.000 2.114 159 Y HA -0.166 4.387 4.550 0.004 0.000 0.284 159 Y C 1.936 177.826 175.900 -0.016 0.000 1.143 159 Y CA 1.962 60.035 58.100 -0.045 0.000 1.135 159 Y CB -0.442 37.970 38.460 -0.080 0.000 0.980 159 Y HN 0.191 nan 8.280 nan 0.000 0.499 160 L N 0.232 121.394 121.223 -0.102 0.000 2.079 160 L HA -0.208 4.135 4.340 0.004 0.000 0.210 160 L C 2.104 178.846 176.870 -0.214 0.000 1.081 160 L CA 1.884 56.641 54.840 -0.139 0.000 0.752 160 L CB -0.492 41.619 42.059 0.087 0.000 0.896 160 L HN 0.322 nan 8.230 nan 0.000 0.433 161 E N -0.890 119.086 120.200 -0.375 0.000 2.478 161 E HA 0.024 4.376 4.350 0.004 0.000 0.194 161 E C 1.613 178.042 176.600 -0.285 0.000 1.045 161 E CA 0.447 56.487 56.400 -0.601 0.000 0.868 161 E CB 0.376 29.655 29.700 -0.702 0.000 0.885 161 E HN 0.544 nan 8.360 nan 0.000 0.505 162 G N 0.280 108.963 108.800 -0.195 0.000 2.472 162 G HA2 -0.075 3.888 3.960 0.004 0.000 0.199 162 G HA3 -0.075 3.888 3.960 0.004 0.000 0.199 162 G C 1.384 176.243 174.900 -0.068 0.000 1.547 162 G CA 0.111 45.148 45.100 -0.106 0.000 0.701 162 G HN 0.019 nan 8.290 nan 0.000 0.623 163 T N 0.460 114.974 114.554 -0.065 0.000 2.915 163 T HA -0.117 4.236 4.350 0.004 0.000 0.269 163 T C 2.199 176.910 174.700 0.019 0.000 1.071 163 T CA 1.304 63.446 62.100 0.070 0.000 1.132 163 T CB -0.355 68.608 68.868 0.158 0.000 0.878 163 T HN 0.330 nan 8.240 nan 0.000 0.479 164 c N 1.607 119.996 118.600 -0.352 0.000 2.541 164 c HA -0.015 4.558 4.570 0.004 0.000 0.282 164 c C 2.910 177.005 174.090 0.009 0.000 1.263 164 c CA 0.962 57.139 56.329 -0.253 0.000 1.709 164 c CB -1.130 41.083 42.510 -0.494 0.000 2.097 164 c HN 0.502 nan 8.230 nan 0.000 0.480 165 V N 0.412 120.323 119.914 -0.006 0.000 2.626 165 V HA -0.132 3.991 4.120 0.004 0.000 0.252 165 V C 2.235 178.306 176.094 -0.038 0.000 1.067 165 V CA 2.532 64.846 62.300 0.024 0.000 1.081 165 V CB -1.155 30.736 31.823 0.113 0.000 0.686 165 V HN 0.790 nan 8.190 nan 0.000 0.468 166 E N -0.487 119.690 120.200 -0.038 0.000 2.106 166 E HA -0.217 4.135 4.350 0.004 0.000 0.192 166 E C 1.868 178.299 176.600 -0.282 0.000 0.984 166 E CA 1.726 58.049 56.400 -0.129 0.000 0.806 166 E CB -0.285 29.357 29.700 -0.096 0.000 0.750 166 E HN 0.752 nan 8.360 nan 0.000 0.458 167 W N 0.449 121.623 121.300 -0.209 0.000 2.481 167 W HA 0.021 4.684 4.660 0.004 0.000 0.293 167 W C 2.179 178.318 176.519 -0.635 0.000 1.201 167 W CA 0.224 57.306 57.345 -0.438 0.000 1.328 167 W CB -0.496 28.787 29.460 -0.296 0.000 1.112 167 W HN 0.163 nan 8.180 nan 0.000 0.546 168 L N 1.465 122.647 121.223 -0.069 0.000 2.034 168 L HA -0.286 4.056 4.340 0.004 0.000 0.217 168 L C 2.264 178.919 176.870 -0.359 0.000 1.077 168 L CA 2.052 56.840 54.840 -0.087 0.000 0.769 168 L CB -0.872 41.148 42.059 -0.065 0.000 0.890 168 L HN -0.015 nan 8.230 nan 0.000 0.435 169 R N -1.008 119.246 120.500 -0.410 0.000 2.081 169 R HA -0.173 4.169 4.340 0.004 0.000 0.235 169 R C 2.471 178.520 176.300 -0.418 0.000 1.131 169 R CA 1.614 57.406 56.100 -0.513 0.000 0.960 169 R CB -0.449 29.693 30.300 -0.263 0.000 0.856 169 R HN 0.415 nan 8.270 nan 0.000 0.436 170 R N -0.023 120.196 120.500 -0.467 0.000 2.120 170 R HA -0.158 4.185 4.340 0.004 0.000 0.234 170 R C 1.667 177.792 176.300 -0.292 0.000 1.123 170 R CA 1.434 57.260 56.100 -0.455 0.000 0.975 170 R CB -0.057 29.768 30.300 -0.792 0.000 0.866 170 R HN 0.210 nan 8.270 nan 0.000 0.446 171 Y N 0.351 120.527 120.300 -0.207 0.000 2.286 171 Y HA -0.055 4.497 4.550 0.004 0.000 0.293 171 Y C 1.999 177.536 175.900 -0.605 0.000 1.124 171 Y CA 0.601 58.504 58.100 -0.328 0.000 1.178 171 Y CB -0.472 37.788 38.460 -0.333 0.000 1.010 171 Y HN -0.003 nan 8.280 nan 0.000 0.536 172 L N -0.234 120.731 121.223 -0.431 0.000 2.265 172 L HA -0.198 4.145 4.340 0.004 0.000 0.215 172 L C 1.931 178.663 176.870 -0.230 0.000 1.117 172 L CA 1.432 55.975 54.840 -0.496 0.000 0.782 172 L CB -0.400 41.124 42.059 -0.891 0.000 0.914 172 L HN 0.297 nan 8.230 nan 0.000 0.441 173 E N -0.289 119.826 120.200 -0.142 0.000 2.075 173 E HA -0.090 4.263 4.350 0.004 0.000 0.190 173 E C 1.821 178.380 176.600 -0.069 0.000 0.969 173 E CA 0.500 56.888 56.400 -0.021 0.000 0.815 173 E CB 0.030 29.739 29.700 0.014 0.000 0.776 173 E HN 0.393 nan 8.360 nan 0.000 0.457 174 N N 0.324 118.976 118.700 -0.080 0.000 2.272 174 N HA -0.087 4.655 4.740 0.004 0.000 0.185 174 N C 1.146 176.630 175.510 -0.045 0.000 1.014 174 N CA 1.314 54.368 53.050 0.008 0.000 0.870 174 N CB -0.052 38.533 38.487 0.164 0.000 0.975 174 N HN 0.176 nan 8.380 nan 0.000 0.433 175 G N 0.236 108.823 108.800 -0.356 0.000 4.250 175 G HA2 0.059 4.022 3.960 0.004 0.000 0.295 175 G HA3 0.059 4.022 3.960 0.004 0.000 0.295 175 G C 0.991 175.655 174.900 -0.394 0.000 1.081 175 G CA -0.338 44.426 45.100 -0.561 0.000 0.854 175 G HN 0.276 nan 8.290 nan 0.000 0.524 176 K N 0.454 120.737 120.400 -0.195 0.000 2.160 176 K HA -0.145 4.178 4.320 0.004 0.000 0.206 176 K C 1.479 178.050 176.600 -0.047 0.000 1.047 176 K CA 1.509 57.743 56.287 -0.089 0.000 0.930 176 K CB -0.052 32.441 32.500 -0.013 0.000 0.720 176 K HN 0.361 nan 8.250 nan 0.000 0.450 177 E N 0.554 120.732 120.200 -0.038 0.000 2.106 177 E HA -0.101 4.251 4.350 0.004 0.000 0.192 177 E C 1.756 178.349 176.600 -0.011 0.000 0.984 177 E CA 1.716 58.114 56.400 -0.003 0.000 0.806 177 E CB -0.023 29.688 29.700 0.018 0.000 0.750 177 E HN 0.422 nan 8.360 nan 0.000 0.458 178 T N 1.150 115.675 114.554 -0.048 0.000 2.818 178 T HA 0.025 4.378 4.350 0.004 0.000 0.246 178 T C 2.001 176.646 174.700 -0.092 0.000 1.036 178 T CA 0.368 62.437 62.100 -0.052 0.000 1.160 178 T CB -0.217 68.688 68.868 0.061 0.000 0.869 178 T HN -0.007 nan 8.240 nan 0.000 0.419 179 L N 1.042 122.167 121.223 -0.163 0.000 1.937 179 L HA -0.065 4.278 4.340 0.004 0.000 0.213 179 L C 1.649 178.582 176.870 0.105 0.000 1.077 179 L CA 1.244 56.048 54.840 -0.060 0.000 0.758 179 L CB -0.736 41.157 42.059 -0.277 0.000 0.888 179 L HN 0.283 nan 8.230 nan 0.000 0.433 180 Q N 1.997 121.829 119.800 0.054 0.000 2.871 180 Q HA -0.019 4.324 4.340 0.004 0.000 0.218 180 Q C -0.118 175.972 176.000 0.149 0.000 1.204 180 Q CA 0.268 56.165 55.803 0.156 0.000 0.922 180 Q CB -0.494 28.321 28.738 0.129 0.000 1.751 180 Q HN 0.353 nan 8.270 nan 0.000 0.476 181 R N -0.883 119.738 120.500 0.203 0.000 2.764 181 R HA 0.553 4.896 4.340 0.004 0.000 0.270 181 R C -1.500 174.985 176.300 0.307 0.000 1.014 181 R CA -0.576 55.639 56.100 0.191 0.000 0.904 181 R CB 1.854 32.221 30.300 0.111 0.000 1.236 181 R HN -0.023 nan 8.270 nan 0.000 0.466 182 T N 1.816 116.536 114.554 0.276 0.000 3.186 182 T HA 0.195 4.548 4.350 0.004 0.000 0.320 182 T C -1.838 173.051 174.700 0.315 0.000 0.955 182 T CA -0.725 61.581 62.100 0.344 0.000 1.030 182 T CB 1.078 70.094 68.868 0.247 0.000 1.013 182 T HN 0.467 nan 8.240 nan 0.000 0.454 183 D N 3.018 123.647 120.400 0.383 0.000 2.365 183 D HA 0.467 5.110 4.640 0.004 0.000 0.237 183 D C 0.478 176.920 176.300 0.237 0.000 1.190 183 D CA -0.177 53.989 54.000 0.276 0.000 0.867 183 D CB 0.999 41.955 40.800 0.260 0.000 1.050 183 D HN 0.688 nan 8.370 nan 0.000 0.491 184 A N 4.243 127.166 122.820 0.172 0.000 2.498 184 A HA 0.333 4.655 4.320 0.004 0.000 0.239 184 A C -2.112 175.506 177.584 0.056 0.000 1.068 184 A CA -0.933 51.165 52.037 0.102 0.000 0.766 184 A CB -0.108 18.958 19.000 0.110 0.000 1.003 184 A HN 0.289 nan 8.150 nan 0.000 0.497 185 P HA 0.149 nan 4.420 nan 0.000 0.265 185 P C -0.797 176.576 177.300 0.122 0.000 1.193 185 P CA 0.228 63.374 63.100 0.076 0.000 0.765 185 P CB 0.334 31.976 31.700 -0.098 0.000 0.823 186 K N 1.969 122.479 120.400 0.184 0.000 2.264 186 K HA 0.375 4.698 4.320 0.004 0.000 0.277 186 K C 0.289 177.025 176.600 0.226 0.000 1.067 186 K CA -0.219 56.167 56.287 0.166 0.000 0.900 186 K CB -0.080 32.507 32.500 0.145 0.000 1.124 186 K HN 0.422 nan 8.250 nan 0.000 0.469 187 T N 0.656 115.326 114.554 0.193 0.000 2.929 187 T HA 0.651 5.003 4.350 0.004 0.000 0.284 187 T C -0.263 174.617 174.700 0.299 0.000 1.014 187 T CA -0.754 61.472 62.100 0.209 0.000 1.051 187 T CB 1.110 70.043 68.868 0.107 0.000 1.028 187 T HN 0.738 nan 8.240 nan 0.000 0.485 188 H N 0.311 119.509 119.070 0.213 0.000 2.967 188 H HA 0.473 5.032 4.556 0.006 0.000 0.318 188 H C -1.972 173.561 175.328 0.342 0.000 1.375 188 H CA -1.277 54.898 56.048 0.211 0.000 1.132 188 H CB 1.190 31.036 29.762 0.140 0.000 1.848 188 H HN 0.651 nan 8.280 nan 0.000 0.524 189 M N 1.973 121.832 119.600 0.432 0.000 2.456 189 M HA 0.357 4.840 4.480 0.004 0.000 0.324 189 M C -0.368 176.345 176.300 0.689 0.000 1.124 189 M CA -0.658 54.955 55.300 0.522 0.000 0.959 189 M CB 2.387 35.367 32.600 0.634 0.000 1.692 189 M HN 0.852 nan 8.290 nan 0.000 0.444 190 T N -1.628 113.232 114.554 0.509 0.000 2.932 190 T HA 0.503 4.855 4.350 0.004 0.000 0.289 190 T C -1.024 173.658 174.700 -0.029 0.000 1.039 190 T CA -0.675 61.638 62.100 0.356 0.000 1.024 190 T CB 1.836 70.904 68.868 0.333 0.000 1.090 190 T HN 0.742 nan 8.240 nan 0.000 0.496 191 H N 0.971 119.841 119.070 -0.334 0.000 2.744 191 H HA 0.403 4.963 4.556 0.006 0.000 0.339 191 H C -1.814 173.392 175.328 -0.204 0.000 1.004 191 H CA -0.385 55.306 56.048 -0.594 0.000 1.257 191 H CB 1.462 30.430 29.762 -1.323 0.000 1.552 191 H HN 0.944 nan 8.280 nan 0.000 0.522 192 H N 3.213 121.936 119.070 -0.578 0.000 2.840 192 H HA 0.489 5.046 4.556 0.002 0.000 0.340 192 H C -1.234 173.833 175.328 -0.435 0.000 1.004 192 H CA -0.197 55.632 56.048 -0.364 0.000 1.288 192 H CB 1.314 30.943 29.762 -0.222 0.000 1.607 192 H HN 0.747 nan 8.280 nan 0.000 0.522 193 A N 5.041 127.372 122.820 -0.815 0.000 2.473 193 A HA 0.248 4.570 4.320 0.004 0.000 0.282 193 A C 0.826 178.006 177.584 -0.673 0.000 1.163 193 A CA -0.058 51.603 52.037 -0.626 0.000 0.827 193 A CB -0.449 18.324 19.000 -0.379 0.000 1.098 193 A HN 0.671 nan 8.150 nan 0.000 0.515 194 V N 3.064 122.709 119.914 -0.449 0.000 2.221 194 V HA -0.120 4.003 4.120 0.004 0.000 0.242 194 V C 1.737 177.672 176.094 -0.266 0.000 1.041 194 V CA 2.402 64.524 62.300 -0.296 0.000 0.995 194 V CB -0.807 30.874 31.823 -0.236 0.000 0.635 194 V HN 1.017 nan 8.190 nan 0.000 0.448 195 S N -0.010 115.509 115.700 -0.301 0.000 2.786 195 S HA 0.210 4.683 4.470 0.004 0.000 0.302 195 S C 0.825 175.265 174.600 -0.266 0.000 1.080 195 S CA 0.055 58.077 58.200 -0.297 0.000 0.925 195 S CB 0.801 63.749 63.200 -0.420 0.000 1.325 195 S HN 0.567 nan 8.310 nan 0.000 0.576 196 D N -0.199 120.070 120.400 -0.218 0.000 2.347 196 D HA -0.126 4.516 4.640 0.004 0.000 0.215 196 D C 0.852 177.135 176.300 -0.027 0.000 0.976 196 D CA 1.324 55.272 54.000 -0.086 0.000 0.884 196 D CB -0.477 40.326 40.800 0.005 0.000 0.915 196 D HN 0.905 nan 8.370 nan 0.000 0.526 197 H N -2.491 116.542 119.070 -0.060 0.000 3.182 197 H HA 0.533 5.087 4.556 -0.002 0.000 0.254 197 H C -0.480 174.806 175.328 -0.069 0.000 1.197 197 H CA -0.729 55.288 56.048 -0.051 0.000 1.061 197 H CB 0.047 29.788 29.762 -0.036 0.000 1.722 197 H HN -0.048 nan 8.280 nan 0.000 0.662 198 E N 0.535 120.576 120.200 -0.265 0.000 2.356 198 E HA 0.749 5.102 4.350 0.004 0.000 0.275 198 E C -1.414 175.019 176.600 -0.279 0.000 0.904 198 E CA -1.211 55.053 56.400 -0.227 0.000 0.757 198 E CB 2.668 32.215 29.700 -0.256 0.000 1.232 198 E HN 0.388 nan 8.360 nan 0.000 0.442 199 A N 1.461 124.097 122.820 -0.307 0.000 2.475 199 A HA 0.651 4.973 4.320 0.004 0.000 0.301 199 A C -0.759 176.537 177.584 -0.481 0.000 1.059 199 A CA -0.640 51.117 52.037 -0.468 0.000 0.710 199 A CB 1.827 20.482 19.000 -0.576 0.000 1.288 199 A HN 0.425 nan 8.150 nan 0.000 0.408 200 T N 2.248 116.506 114.554 -0.493 0.000 2.771 200 T HA 0.470 4.823 4.350 0.004 0.000 0.291 200 T C -0.611 173.814 174.700 -0.460 0.000 0.954 200 T CA 0.077 61.937 62.100 -0.401 0.000 1.045 200 T CB 0.173 68.890 68.868 -0.251 0.000 0.917 200 T HN 0.330 nan 8.240 nan 0.000 0.484 201 L N 4.116 125.066 121.223 -0.456 0.000 2.262 201 L HA 0.468 4.811 4.340 0.004 0.000 0.288 201 L C 0.381 177.212 176.870 -0.065 0.000 1.035 201 L CA -0.089 54.563 54.840 -0.314 0.000 0.820 201 L CB 0.894 42.655 42.059 -0.498 0.000 1.204 201 L HN 0.457 nan 8.230 nan 0.000 0.424 202 R N 2.792 123.329 120.500 0.062 0.000 2.393 202 R HA 0.514 4.856 4.340 0.004 0.000 0.310 202 R C -1.183 175.230 176.300 0.188 0.000 0.968 202 R CA -0.435 55.696 56.100 0.052 0.000 0.867 202 R CB 1.271 31.384 30.300 -0.311 0.000 1.124 202 R HN 0.674 nan 8.270 nan 0.000 0.450 203 c N 6.330 125.030 118.600 0.166 0.000 2.281 203 c HA 0.549 5.122 4.570 0.004 0.000 0.325 203 c C -1.134 172.891 174.090 -0.109 0.000 1.282 203 c CA -0.632 55.703 56.329 0.010 0.000 1.640 203 c CB -0.415 41.932 42.510 -0.271 0.000 2.288 203 c HN 0.894 nan 8.230 nan 0.000 0.507 204 W N 4.333 125.564 121.300 -0.115 0.000 2.529 204 W HA 0.625 5.291 4.660 0.010 0.000 0.321 204 W C -0.083 176.440 176.519 0.006 0.000 1.047 204 W CA -0.358 56.934 57.345 -0.089 0.000 1.216 204 W CB 1.602 30.764 29.460 -0.496 0.000 1.357 204 W HN 0.916 nan 8.180 nan 0.000 0.489 205 A N 4.813 127.870 122.820 0.395 0.000 2.319 205 A HA 0.882 5.205 4.320 0.004 0.000 0.310 205 A C -1.371 176.574 177.584 0.601 0.000 1.152 205 A CA -0.563 51.715 52.037 0.401 0.000 0.783 205 A CB 0.635 19.767 19.000 0.219 0.000 1.184 205 A HN 0.698 nan 8.150 nan 0.000 0.474 206 L N 1.289 122.802 121.223 0.483 0.000 2.354 206 L HA 0.576 4.918 4.340 0.004 0.000 0.264 206 L C 0.968 177.953 176.870 0.192 0.000 1.008 206 L CA -0.769 54.258 54.840 0.310 0.000 0.819 206 L CB 2.049 44.261 42.059 0.256 0.000 1.339 206 L HN 0.924 nan 8.230 nan 0.000 0.420 207 S N 1.446 117.151 115.700 0.008 0.000 3.581 207 S HA -0.216 4.257 4.470 0.004 0.000 0.354 207 S C -0.255 174.384 174.600 0.065 0.000 1.059 207 S CA 0.795 58.992 58.200 -0.005 0.000 1.060 207 S CB -1.214 62.013 63.200 0.045 0.000 0.908 207 S HN 0.479 nan 8.310 nan 0.000 0.475 208 F N -0.436 119.586 119.950 0.119 0.000 2.440 208 F HA 0.846 5.375 4.527 0.003 0.000 0.328 208 F C -0.521 175.481 175.800 0.337 0.000 1.070 208 F CA -1.509 56.531 58.000 0.067 0.000 1.011 208 F CB 0.567 39.408 39.000 -0.265 0.000 1.226 208 F HN 0.145 nan 8.300 nan 0.000 0.491 209 Y N 2.130 122.720 120.300 0.483 0.000 2.474 209 Y HA 0.446 4.999 4.550 0.005 0.000 0.326 209 Y C -2.919 173.305 175.900 0.539 0.000 1.160 209 Y CA -2.184 56.235 58.100 0.532 0.000 1.056 209 Y CB 2.267 40.947 38.460 0.366 0.000 1.330 209 Y HN 0.526 nan 8.280 nan 0.000 0.447 210 P HA 0.195 nan 4.420 nan 0.000 0.293 210 P C -0.178 177.086 177.300 -0.060 0.000 1.298 210 P CA 0.503 63.160 63.100 -0.738 0.000 0.757 210 P CB 0.872 32.173 31.700 -0.666 0.000 1.262 211 A N -1.153 121.401 122.820 -0.443 0.000 2.014 211 A HA -0.077 4.246 4.320 0.004 0.000 0.218 211 A C 1.132 178.686 177.584 -0.049 0.000 1.163 211 A CA 0.863 52.637 52.037 -0.438 0.000 0.652 211 A CB -1.099 17.166 19.000 -1.224 0.000 0.808 211 A HN 0.569 nan 8.150 nan 0.000 0.449 212 E N 0.056 120.162 120.200 -0.156 0.000 2.558 212 E HA 0.324 4.676 4.350 0.004 0.000 0.255 212 E C -0.553 175.979 176.600 -0.114 0.000 0.968 212 E CA 0.587 56.897 56.400 -0.150 0.000 0.939 212 E CB -0.087 29.492 29.700 -0.201 0.000 0.921 212 E HN 0.415 nan 8.360 nan 0.000 0.477 213 I N 3.003 123.503 120.570 -0.117 0.000 2.882 213 I HA 0.289 4.461 4.170 0.004 0.000 0.298 213 I C -1.397 174.643 176.117 -0.129 0.000 1.462 213 I CA -0.353 60.856 61.300 -0.151 0.000 1.000 213 I CB 2.219 39.995 38.000 -0.375 0.000 1.340 213 I HN 0.452 nan 8.210 nan 0.000 0.462 214 T N 6.870 121.353 114.554 -0.118 0.000 2.809 214 T HA 0.566 4.919 4.350 0.004 0.000 0.284 214 T C -0.787 173.860 174.700 -0.088 0.000 0.992 214 T CA -0.432 61.615 62.100 -0.090 0.000 0.957 214 T CB 1.101 69.926 68.868 -0.072 0.000 0.942 214 T HN 0.255 nan 8.240 nan 0.000 0.439 215 L N 4.237 125.411 121.223 -0.082 0.000 2.349 215 L HA 0.656 4.999 4.340 0.004 0.000 0.278 215 L C 0.140 176.972 176.870 -0.064 0.000 0.996 215 L CA -0.812 53.972 54.840 -0.093 0.000 0.825 215 L CB 1.816 43.815 42.059 -0.101 0.000 1.243 215 L HN 0.763 nan 8.230 nan 0.000 0.412 216 T N -1.918 112.599 114.554 -0.063 0.000 2.886 216 T HA 0.489 4.841 4.350 0.004 0.000 0.292 216 T C -1.090 173.635 174.700 0.040 0.000 1.012 216 T CA -0.667 61.444 62.100 0.019 0.000 0.982 216 T CB 1.333 70.217 68.868 0.026 0.000 1.018 216 T HN 0.369 nan 8.240 nan 0.000 0.451 217 W N 1.431 122.822 121.300 0.152 0.000 2.438 217 W HA 0.587 5.254 4.660 0.011 0.000 0.324 217 W C 0.399 177.034 176.519 0.194 0.000 1.119 217 W CA -0.521 56.945 57.345 0.203 0.000 1.221 217 W CB 1.569 31.144 29.460 0.191 0.000 1.253 217 W HN 0.649 nan 8.180 nan 0.000 0.555 218 Q N 1.906 122.053 119.800 0.579 0.000 2.423 218 Q HA 0.491 4.833 4.340 0.004 0.000 0.278 218 Q C -0.937 175.159 176.000 0.161 0.000 1.097 218 Q CA -1.329 54.660 55.803 0.310 0.000 0.809 218 Q CB 2.925 31.806 28.738 0.239 0.000 1.391 218 Q HN 0.357 nan 8.270 nan 0.000 0.428 219 R N 1.483 121.938 120.500 -0.075 0.000 2.388 219 R HA 0.170 4.512 4.340 0.004 0.000 0.314 219 R C -1.020 175.170 176.300 -0.183 0.000 0.959 219 R CA -0.107 55.753 56.100 -0.400 0.000 0.851 219 R CB 0.553 30.486 30.300 -0.612 0.000 1.168 219 R HN 0.666 nan 8.270 nan 0.000 0.472 220 D N 3.351 123.670 120.400 -0.134 0.000 2.983 220 D HA -0.195 4.447 4.640 0.004 0.000 0.225 220 D C 0.653 176.947 176.300 -0.010 0.000 1.174 220 D CA 2.044 56.014 54.000 -0.050 0.000 0.831 220 D CB -0.959 39.806 40.800 -0.058 0.000 1.104 220 D HN 1.059 nan 8.370 nan 0.000 0.421 221 G N -0.464 108.346 108.800 0.016 0.000 2.159 221 G HA2 -0.289 3.674 3.960 0.004 0.000 0.227 221 G HA3 -0.289 3.674 3.960 0.004 0.000 0.227 221 G C -0.112 174.789 174.900 0.001 0.000 0.986 221 G CA 0.148 45.263 45.100 0.026 0.000 0.651 221 G HN 0.431 nan 8.290 nan 0.000 0.523 222 E N 1.534 121.733 120.200 -0.001 0.000 2.114 222 E HA 0.291 4.643 4.350 0.004 0.000 0.266 222 E C -0.742 175.872 176.600 0.024 0.000 0.896 222 E CA -0.875 55.525 56.400 -0.001 0.000 0.750 222 E CB 0.971 30.665 29.700 -0.011 0.000 1.121 222 E HN 0.234 nan 8.360 nan 0.000 0.413 223 D N 2.883 123.298 120.400 0.025 0.000 2.648 223 D HA -0.102 4.540 4.640 0.004 0.000 0.229 223 D C 0.552 176.900 176.300 0.080 0.000 1.119 223 D CA 0.860 54.895 54.000 0.058 0.000 0.850 223 D CB 0.778 41.594 40.800 0.027 0.000 1.169 223 D HN 0.405 nan 8.370 nan 0.000 0.489 224 Q N 1.262 121.146 119.800 0.140 0.000 2.204 224 Q HA -0.005 4.338 4.340 0.004 0.000 0.209 224 Q C 1.658 177.734 176.000 0.126 0.000 0.861 224 Q CA -0.009 55.879 55.803 0.141 0.000 0.971 224 Q CB 0.248 29.114 28.738 0.213 0.000 1.095 224 Q HN 0.647 nan 8.270 nan 0.000 0.486 225 T N -1.372 113.244 114.554 0.103 0.000 2.668 225 T HA -0.311 4.041 4.350 0.004 0.000 0.265 225 T C 1.624 176.362 174.700 0.062 0.000 1.041 225 T CA 1.539 63.686 62.100 0.078 0.000 1.160 225 T CB -0.081 68.814 68.868 0.045 0.000 0.857 225 T HN 0.269 nan 8.240 nan 0.000 0.455 226 Q N 0.502 120.332 119.800 0.050 0.000 2.435 226 Q HA -0.011 4.332 4.340 0.004 0.000 0.207 226 Q C 0.810 176.833 176.000 0.039 0.000 0.956 226 Q CA 0.867 56.692 55.803 0.037 0.000 0.917 226 Q CB 0.172 28.926 28.738 0.027 0.000 0.997 226 Q HN 0.684 nan 8.270 nan 0.000 0.497 227 D N 0.261 120.693 120.400 0.054 0.000 2.538 227 D HA 0.110 4.753 4.640 0.004 0.000 0.231 227 D C -0.543 175.785 176.300 0.046 0.000 1.229 227 D CA 0.161 54.187 54.000 0.043 0.000 0.828 227 D CB 0.978 41.805 40.800 0.046 0.000 1.035 227 D HN -0.042 nan 8.370 nan 0.000 0.495 228 T N 0.641 115.241 114.554 0.077 0.000 2.823 228 T HA 0.196 4.549 4.350 0.004 0.000 0.279 228 T C -0.091 174.665 174.700 0.093 0.000 0.998 228 T CA -0.527 61.643 62.100 0.116 0.000 0.994 228 T CB 2.690 71.686 68.868 0.214 0.000 0.960 228 T HN -0.061 nan 8.240 nan 0.000 0.448 229 E N 2.944 123.216 120.200 0.119 0.000 2.081 229 E HA 0.344 4.697 4.350 0.004 0.000 0.281 229 E C -1.126 175.512 176.600 0.064 0.000 0.986 229 E CA -0.661 55.800 56.400 0.102 0.000 0.796 229 E CB 0.482 30.285 29.700 0.172 0.000 1.085 229 E HN 0.235 nan 8.360 nan 0.000 0.398 230 L N 5.315 126.497 121.223 -0.069 0.000 2.334 230 L HA 0.360 4.703 4.340 0.004 0.000 0.275 230 L C -0.544 176.072 176.870 -0.423 0.000 1.036 230 L CA -0.714 54.006 54.840 -0.200 0.000 0.807 230 L CB 1.682 43.675 42.059 -0.109 0.000 1.231 230 L HN 0.401 nan 8.230 nan 0.000 0.438 231 V N 0.299 119.792 119.914 -0.701 0.000 2.850 231 V HA 0.573 4.695 4.120 0.004 0.000 0.315 231 V C 0.086 175.959 176.094 -0.368 0.000 1.064 231 V CA -1.034 60.873 62.300 -0.656 0.000 0.979 231 V CB 1.336 32.531 31.823 -1.046 0.000 1.039 231 V HN 0.772 nan 8.190 nan 0.000 0.452 232 E N 1.330 121.386 120.200 -0.240 0.000 2.442 232 E HA 0.133 4.486 4.350 0.004 0.000 0.262 232 E C -0.018 176.527 176.600 -0.092 0.000 1.004 232 E CA 0.087 56.407 56.400 -0.134 0.000 0.928 232 E CB 0.477 30.123 29.700 -0.090 0.000 0.937 232 E HN 0.829 nan 8.360 nan 0.000 0.446 233 T N 4.419 118.960 114.554 -0.022 0.000 2.871 233 T HA 0.031 4.383 4.350 0.004 0.000 0.296 233 T C 0.307 175.076 174.700 0.116 0.000 0.998 233 T CA 0.299 62.453 62.100 0.089 0.000 1.162 233 T CB 0.021 68.954 68.868 0.109 0.000 0.947 233 T HN 0.402 nan 8.240 nan 0.000 0.536 234 R N 3.411 124.010 120.500 0.165 0.000 2.807 234 R HA 0.560 4.903 4.340 0.004 0.000 0.276 234 R C -3.246 173.165 176.300 0.184 0.000 0.979 234 R CA -2.556 53.635 56.100 0.153 0.000 0.928 234 R CB 1.321 31.669 30.300 0.079 0.000 1.191 234 R HN 0.260 nan 8.270 nan 0.000 0.471 235 P HA 0.062 nan 4.420 nan 0.000 0.276 235 P C -0.038 177.169 177.300 -0.154 0.000 1.230 235 P CA -0.057 62.944 63.100 -0.164 0.000 0.776 235 P CB 1.483 33.127 31.700 -0.094 0.000 0.888 236 A N 3.049 125.716 122.820 -0.255 0.000 2.123 236 A HA 0.296 4.619 4.320 0.004 0.000 0.214 236 A C 1.692 179.202 177.584 -0.123 0.000 1.152 236 A CA 1.206 53.154 52.037 -0.148 0.000 0.728 236 A CB -1.147 17.759 19.000 -0.157 0.000 0.814 236 A HN 0.692 nan 8.150 nan 0.000 0.464 237 G N 0.076 108.781 108.800 -0.157 0.000 2.213 237 G HA2 -0.272 3.691 3.960 0.004 0.000 0.236 237 G HA3 -0.272 3.691 3.960 0.004 0.000 0.236 237 G C 0.316 175.147 174.900 -0.115 0.000 0.991 237 G CA 0.744 45.776 45.100 -0.114 0.000 0.629 237 G HN 0.866 nan 8.290 nan 0.000 0.517 238 D N -0.393 119.924 120.400 -0.139 0.000 2.501 238 D HA 0.443 5.085 4.640 0.004 0.000 0.224 238 D C 1.583 177.804 176.300 -0.131 0.000 1.202 238 D CA 0.488 54.421 54.000 -0.111 0.000 0.829 238 D CB -0.254 40.495 40.800 -0.085 0.000 1.023 238 D HN 1.567 nan 8.370 nan 0.000 0.499 239 G N 0.387 109.073 108.800 -0.190 0.000 2.195 239 G HA2 -0.263 3.700 3.960 0.004 0.000 0.246 239 G HA3 -0.263 3.700 3.960 0.004 0.000 0.246 239 G C 0.503 175.251 174.900 -0.252 0.000 0.984 239 G CA 0.457 45.444 45.100 -0.187 0.000 0.633 239 G HN 0.821 nan 8.290 nan 0.000 0.525 240 T N -1.399 112.966 114.554 -0.315 0.000 2.948 240 T HA 0.808 5.161 4.350 0.004 0.000 0.285 240 T C -0.049 174.256 174.700 -0.659 0.000 1.019 240 T CA -0.771 61.175 62.100 -0.257 0.000 1.013 240 T CB 2.148 70.948 68.868 -0.114 0.000 1.117 240 T HN 0.371 nan 8.240 nan 0.000 0.533 241 F N -0.310 119.398 119.950 -0.403 0.000 2.613 241 F HA 0.652 5.181 4.527 0.004 0.000 0.342 241 F C 0.565 175.809 175.800 -0.926 0.000 1.066 241 F CA -1.051 56.593 58.000 -0.593 0.000 1.002 241 F CB 2.110 40.831 39.000 -0.465 0.000 1.319 241 F HN 0.539 nan 8.300 nan 0.000 0.495 242 Q N 0.754 120.401 119.800 -0.255 0.000 2.456 242 Q HA 0.601 4.944 4.340 0.004 0.000 0.283 242 Q C -1.433 174.755 176.000 0.313 0.000 1.084 242 Q CA -1.266 54.563 55.803 0.044 0.000 0.801 242 Q CB 3.764 32.604 28.738 0.170 0.000 1.434 242 Q HN 0.526 nan 8.270 nan 0.000 0.419 243 K N 1.223 121.887 120.400 0.440 0.000 2.597 243 K HA 0.506 4.828 4.320 0.004 0.000 0.282 243 K C -2.027 174.657 176.600 0.140 0.000 0.975 243 K CA -0.605 55.807 56.287 0.208 0.000 0.867 243 K CB 1.911 34.545 32.500 0.223 0.000 1.465 243 K HN 0.749 nan 8.250 nan 0.000 0.417 244 W N 0.710 121.905 121.300 -0.174 0.000 3.118 244 W HA 0.799 5.457 4.660 -0.004 0.000 0.328 244 W C -2.015 174.363 176.519 -0.234 0.000 1.239 244 W CA -1.042 56.066 57.345 -0.394 0.000 1.176 244 W CB 1.289 30.115 29.460 -1.057 0.000 1.433 244 W HN 0.687 nan 8.180 nan 0.000 0.562 245 A N 1.519 124.504 122.820 0.275 0.000 2.393 245 A HA 0.891 5.213 4.320 0.004 0.000 0.306 245 A C -1.329 176.619 177.584 0.606 0.000 1.050 245 A CA -0.527 51.720 52.037 0.350 0.000 0.724 245 A CB 1.360 20.470 19.000 0.184 0.000 1.248 245 A HN 1.318 nan 8.150 nan 0.000 0.424 246 A N 1.346 124.502 122.820 0.559 0.000 2.386 246 A HA 0.821 5.143 4.320 0.004 0.000 0.311 246 A C -0.288 177.287 177.584 -0.016 0.000 1.068 246 A CA -0.212 51.994 52.037 0.282 0.000 0.743 246 A CB 1.307 20.347 19.000 0.067 0.000 1.258 246 A HN 2.147 nan 8.150 nan 0.000 0.429 247 V N -0.395 119.237 119.914 -0.470 0.000 2.960 247 V HA 0.850 4.973 4.120 0.004 0.000 0.315 247 V C -0.298 175.497 176.094 -0.497 0.000 1.087 247 V CA -0.885 61.086 62.300 -0.548 0.000 0.982 247 V CB 1.458 32.742 31.823 -0.897 0.000 1.039 247 V HN 0.644 nan 8.190 nan 0.000 0.437 248 V N 2.768 122.460 119.914 -0.370 0.000 2.439 248 V HA 0.530 4.653 4.120 0.004 0.000 0.282 248 V C -0.034 175.808 176.094 -0.419 0.000 1.039 248 V CA -0.187 61.907 62.300 -0.343 0.000 0.913 248 V CB 1.553 33.253 31.823 -0.205 0.000 0.983 248 V HN 0.787 nan 8.190 nan 0.000 0.460 249 V N 6.679 126.319 119.914 -0.457 0.000 2.628 249 V HA 0.448 4.571 4.120 0.004 0.000 0.306 249 V C -2.544 173.437 176.094 -0.187 0.000 1.045 249 V CA -2.491 59.544 62.300 -0.441 0.000 0.905 249 V CB 1.929 33.402 31.823 -0.584 0.000 0.997 249 V HN 0.696 nan 8.190 nan 0.000 0.436 250 P HA 0.200 nan 4.420 nan 0.000 0.276 250 P C -0.154 177.155 177.300 0.015 0.000 1.253 250 P CA 0.035 63.143 63.100 0.013 0.000 0.766 250 P CB 0.441 32.176 31.700 0.058 0.000 0.845 251 S N 2.929 118.637 115.700 0.012 0.000 2.626 251 S HA 0.247 4.720 4.470 0.004 0.000 0.303 251 S C 1.620 176.252 174.600 0.053 0.000 1.256 251 S CA 1.322 59.539 58.200 0.028 0.000 1.069 251 S CB -0.636 62.580 63.200 0.027 0.000 0.807 251 S HN 0.891 nan 8.310 nan 0.000 0.500 252 G N 3.046 111.885 108.800 0.066 0.000 2.259 252 G HA2 -0.218 3.745 3.960 0.004 0.000 0.217 252 G HA3 -0.218 3.745 3.960 0.004 0.000 0.217 252 G C 0.522 175.478 174.900 0.094 0.000 1.001 252 G CA 0.101 45.244 45.100 0.072 0.000 0.627 252 G HN 0.620 nan 8.290 nan 0.000 0.501 253 Q N 0.125 119.992 119.800 0.111 0.000 2.360 253 Q HA 0.265 4.608 4.340 0.004 0.000 0.202 253 Q C 1.814 177.966 176.000 0.253 0.000 0.915 253 Q CA 0.409 56.314 55.803 0.170 0.000 0.943 253 Q CB 0.176 29.038 28.738 0.207 0.000 1.064 253 Q HN 0.585 nan 8.270 nan 0.000 0.511 254 E N 1.266 121.578 120.200 0.187 0.000 2.208 254 E HA -0.271 4.082 4.350 0.004 0.000 0.202 254 E C 1.701 178.500 176.600 0.330 0.000 1.014 254 E CA 1.248 57.779 56.400 0.219 0.000 0.819 254 E CB -0.016 29.804 29.700 0.199 0.000 0.735 254 E HN 0.307 nan 8.360 nan 0.000 0.469 255 Q N 0.112 120.068 119.800 0.259 0.000 2.230 255 Q HA -0.103 4.239 4.340 0.004 0.000 0.202 255 Q C 1.663 177.782 176.000 0.200 0.000 0.963 255 Q CA 0.800 56.733 55.803 0.216 0.000 0.866 255 Q CB 0.135 28.958 28.738 0.143 0.000 0.931 255 Q HN 0.253 nan 8.270 nan 0.000 0.452 256 R N -1.017 119.596 120.500 0.189 0.000 2.189 256 R HA -0.052 4.291 4.340 0.004 0.000 0.218 256 R C 0.063 176.351 176.300 -0.020 0.000 1.074 256 R CA 0.488 56.607 56.100 0.032 0.000 0.991 256 R CB 0.047 30.284 30.300 -0.106 0.000 0.883 256 R HN 0.164 nan 8.270 nan 0.000 0.457 257 Y N 0.663 121.065 120.300 0.169 0.000 2.334 257 Y HA 0.202 4.751 4.550 -0.002 0.000 0.328 257 Y C 0.704 176.860 175.900 0.427 0.000 1.130 257 Y CA -0.510 57.756 58.100 0.276 0.000 1.163 257 Y CB 1.667 40.200 38.460 0.122 0.000 1.207 257 Y HN -0.088 nan 8.280 nan 0.000 0.471 258 T N -0.754 114.174 114.554 0.623 0.000 2.900 258 T HA 0.503 4.855 4.350 0.004 0.000 0.295 258 T C -1.122 173.586 174.700 0.013 0.000 1.044 258 T CA -0.913 61.360 62.100 0.288 0.000 0.995 258 T CB 1.259 70.149 68.868 0.038 0.000 1.072 258 T HN 0.786 nan 8.240 nan 0.000 0.473 259 c N 2.785 121.039 118.600 -0.577 0.000 2.382 259 c HA 0.793 5.365 4.570 0.004 0.000 0.327 259 c C -0.915 172.774 174.090 -0.668 0.000 1.250 259 c CA -0.280 55.488 56.329 -0.936 0.000 1.707 259 c CB -0.711 41.023 42.510 -1.295 0.000 2.272 259 c HN 1.057 nan 8.230 nan 0.000 0.506 260 H N 2.696 121.598 119.070 -0.280 0.000 2.529 260 H HA 0.630 5.187 4.556 0.003 0.000 0.348 260 H C -0.570 174.668 175.328 -0.149 0.000 1.079 260 H CA -0.429 55.527 56.048 -0.152 0.000 1.198 260 H CB 1.643 31.351 29.762 -0.090 0.000 1.521 260 H HN 0.519 nan 8.280 nan 0.000 0.514 261 V N 3.407 123.311 119.914 -0.018 0.000 2.448 261 V HA 0.332 4.454 4.120 0.004 0.000 0.295 261 V C -0.375 175.708 176.094 -0.017 0.000 1.025 261 V CA -0.838 61.433 62.300 -0.047 0.000 0.859 261 V CB 1.538 33.322 31.823 -0.065 0.000 0.988 261 V HN 0.756 nan 8.190 nan 0.000 0.431 262 Q N 3.909 123.690 119.800 -0.033 0.000 2.333 262 Q HA 0.553 4.896 4.340 0.004 0.000 0.268 262 Q C -1.059 174.934 176.000 -0.013 0.000 1.007 262 Q CA -0.437 55.352 55.803 -0.023 0.000 0.810 262 Q CB 2.185 30.899 28.738 -0.040 0.000 1.264 262 Q HN 0.825 nan 8.270 nan 0.000 0.452 263 H N 1.257 120.263 119.070 -0.107 0.000 3.012 263 H HA 0.085 4.643 4.556 0.004 0.000 0.367 263 H C 0.043 175.334 175.328 -0.061 0.000 1.211 263 H CA -0.272 55.703 56.048 -0.121 0.000 1.139 263 H CB 2.165 31.830 29.762 -0.162 0.000 1.838 263 H HN 0.842 nan 8.280 nan 0.000 0.550 264 E N 2.115 121.979 120.200 -0.561 0.000 2.130 264 E HA -0.125 4.228 4.350 0.004 0.000 0.196 264 E C 1.418 178.003 176.600 -0.024 0.000 0.998 264 E CA 1.652 57.881 56.400 -0.285 0.000 0.806 264 E CB -0.269 29.195 29.700 -0.394 0.000 0.738 264 E HN 0.756 nan 8.360 nan 0.000 0.459 265 G N 0.084 109.009 108.800 0.210 0.000 2.985 265 G HA2 0.099 4.062 3.960 0.004 0.000 0.209 265 G HA3 0.099 4.062 3.960 0.004 0.000 0.209 265 G C 0.387 175.389 174.900 0.171 0.000 1.165 265 G CA -0.315 44.929 45.100 0.241 0.000 0.776 265 G HN 0.051 nan 8.290 nan 0.000 0.541 266 L N 0.787 122.100 121.223 0.151 0.000 2.305 266 L HA 0.274 4.616 4.340 0.004 0.000 0.281 266 L C -1.147 175.756 176.870 0.055 0.000 1.085 266 L CA -1.753 53.141 54.840 0.089 0.000 0.813 266 L CB 1.854 43.959 42.059 0.076 0.000 1.157 266 L HN -0.074 nan 8.230 nan 0.000 0.436 267 P HA -0.074 nan 4.420 nan 0.000 0.215 267 P C -0.485 176.829 177.300 0.023 0.000 1.157 267 P CA 1.341 64.460 63.100 0.031 0.000 0.863 267 P CB 0.274 31.991 31.700 0.029 0.000 0.787 268 K N -0.766 119.649 120.400 0.025 0.000 2.422 268 K HA 0.350 4.673 4.320 0.004 0.000 0.251 268 K C -2.715 173.900 176.600 0.024 0.000 0.933 268 K CA -2.377 53.922 56.287 0.021 0.000 0.798 268 K CB 1.798 34.310 32.500 0.020 0.000 1.238 268 K HN -0.118 nan 8.250 nan 0.000 0.428 269 P HA -0.028 nan 4.420 nan 0.000 0.264 269 P C -0.666 176.654 177.300 0.033 0.000 1.183 269 P CA 0.235 63.352 63.100 0.028 0.000 0.763 269 P CB 0.466 32.184 31.700 0.031 0.000 0.807 270 L N 2.666 123.899 121.223 0.018 0.000 2.350 270 L HA 0.355 4.698 4.340 0.004 0.000 0.275 270 L C 0.966 177.809 176.870 -0.045 0.000 1.099 270 L CA -0.214 54.623 54.840 -0.005 0.000 0.808 270 L CB 0.668 42.718 42.059 -0.014 0.000 1.149 270 L HN 0.286 nan 8.230 nan 0.000 0.442 271 T N 3.777 118.285 114.554 -0.075 0.000 2.779 271 T HA 0.640 4.993 4.350 0.004 0.000 0.280 271 T C -0.389 174.207 174.700 -0.172 0.000 0.987 271 T CA -0.414 61.549 62.100 -0.229 0.000 0.966 271 T CB 1.138 69.910 68.868 -0.160 0.000 0.933 271 T HN 0.145 nan 8.240 nan 0.000 0.442 272 L N 3.779 124.866 121.223 -0.226 0.000 2.346 272 L HA 0.671 5.014 4.340 0.004 0.000 0.274 272 L C 0.263 177.119 176.870 -0.023 0.000 1.007 272 L CA -0.611 54.174 54.840 -0.092 0.000 0.818 272 L CB 1.645 43.667 42.059 -0.062 0.000 1.284 272 L HN 0.487 nan 8.230 nan 0.000 0.424 273 R N 0.974 121.520 120.500 0.077 0.000 2.795 273 R HA 0.321 4.664 4.340 0.004 0.000 0.275 273 R C -1.390 175.064 176.300 0.257 0.000 0.981 273 R CA -0.704 55.512 56.100 0.194 0.000 0.917 273 R CB 2.018 32.395 30.300 0.129 0.000 1.202 273 R HN 0.609 nan 8.270 nan 0.000 0.469 274 W N 3.518 124.931 121.300 0.189 0.000 2.507 274 W HA 0.193 4.858 4.660 0.010 0.000 0.334 274 W C -0.705 175.862 176.519 0.080 0.000 1.165 274 W CA 0.846 58.272 57.345 0.135 0.000 1.460 274 W CB 0.606 30.152 29.460 0.143 0.000 1.404 274 W HN 0.697 nan 8.180 nan 0.000 0.435 275 E N 0.000 120.039 120.200 -0.268 0.000 2.725 275 E HA 0.000 4.353 4.350 0.004 0.000 0.291 275 E CA 0.000 56.292 56.400 -0.180 0.000 0.976 275 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440