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 2xsu_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHXNRQQI DALVKQMNVD TAKGPVDERI QQVVVRLLGD LFQAIEDLDI DATA SEQUENCE QPSEVWKGLE YLTDAGQANE LGLLAGGLGL EHYLDLRADE ADAKAGITGG DATA SEQUENCE TPRTIEGPLY VAGAPESVGF ARMDDGSESD KVDTLIIEGT VTDTEGNIIE DATA SEQUENCE GAKVEVWHAN SLGNYSFFDK SQSDFNLRRT ILTDVNGKYV ALTTMPVGYG DATA SEQUENCE CPPEGTTQAL LNKLGRHGNR PSHVHYFVSA PGYRKLTTQF NIEGDEYLWD DATA SEQUENCE DFAFATRDGL VATATDVTDE AEIARRELDK PFKHITFNVE LVKEAEAAPS DATA SEQUENCE SEVERRRASA 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 174.881 175.328 -0.745 0.000 0.993 -3 H CA 0.000 55.797 56.048 -0.419 0.000 1.023 -3 H CB 0.000 nan 29.762 nan 0.000 1.292 -2 H N 1.783 120.619 119.070 -0.389 0.000 2.934 -2 H HA 0.183 4.736 4.556 -0.004 0.000 0.273 -2 H C 0.198 175.348 175.328 -0.296 0.000 1.121 -2 H CA 0.038 55.913 56.048 -0.289 0.000 1.451 -2 H CB 0.473 30.160 29.762 -0.124 0.000 1.469 -2 H HN 0.635 nan 8.280 nan 0.000 0.476 -1 H N 1.979 121.040 119.070 -0.015 0.000 2.547 -1 H HA 0.115 4.669 4.556 -0.004 0.000 0.272 -1 H C 0.605 175.652 175.328 -0.469 0.000 0.971 -1 H CA 0.514 56.434 56.048 -0.214 0.000 1.245 -1 H CB 1.034 30.656 29.762 -0.233 0.000 1.440 -1 H HN 0.651 nan 8.280 nan 0.000 0.540 3 R N -0.187 120.364 120.500 0.085 0.000 2.115 3 R HA 0.110 4.448 4.340 -0.004 0.000 0.230 3 R C 1.448 177.787 176.300 0.065 0.000 1.111 3 R CA 1.851 57.996 56.100 0.075 0.000 0.976 3 R CB -0.419 29.911 30.300 0.049 0.000 0.870 3 R HN 0.697 nan 8.270 nan 0.000 0.445 4 Q N -0.242 119.592 119.800 0.057 0.000 2.050 4 Q HA -0.215 4.123 4.340 -0.004 0.000 0.202 4 Q C 2.118 178.157 176.000 0.065 0.000 0.980 4 Q CA 1.975 57.807 55.803 0.049 0.000 0.840 4 Q CB -0.053 28.709 28.738 0.040 0.000 0.898 4 Q HN 0.533 nan 8.270 nan 0.000 0.424 5 Q N 0.123 119.979 119.800 0.093 0.000 2.119 5 Q HA -0.105 4.232 4.340 -0.004 0.000 0.201 5 Q C 2.065 178.131 176.000 0.109 0.000 0.972 5 Q CA 0.921 56.797 55.803 0.121 0.000 0.847 5 Q CB -0.009 28.846 28.738 0.194 0.000 0.903 5 Q HN 0.386 nan 8.270 nan 0.000 0.433 6 I N 1.019 121.659 120.570 0.118 0.000 2.142 6 I HA -0.291 3.877 4.170 -0.004 0.000 0.240 6 I C 1.581 177.751 176.117 0.088 0.000 1.078 6 I CA 1.153 62.530 61.300 0.129 0.000 1.343 6 I CB -0.216 37.884 38.000 0.166 0.000 1.046 6 I HN 0.157 nan 8.210 nan 0.000 0.405 7 D N 0.948 121.379 120.400 0.052 0.000 2.149 7 D HA -0.167 4.471 4.640 -0.004 0.000 0.198 7 D C 2.208 178.520 176.300 0.020 0.000 0.990 7 D CA 1.557 55.567 54.000 0.016 0.000 0.839 7 D CB -0.201 40.606 40.800 0.012 0.000 0.948 7 D HN 0.377 nan 8.370 nan 0.000 0.460 8 A N 0.489 123.331 122.820 0.037 0.000 1.898 8 A HA -0.101 4.217 4.320 -0.004 0.000 0.216 8 A C 2.395 180.003 177.584 0.040 0.000 1.181 8 A CA 0.817 52.875 52.037 0.035 0.000 0.620 8 A CB -0.737 18.288 19.000 0.043 0.000 0.819 8 A HN 0.196 nan 8.150 nan 0.000 0.442 9 L N -0.563 120.694 121.223 0.057 0.000 2.017 9 L HA -0.170 4.167 4.340 -0.004 0.000 0.208 9 L C 2.553 179.469 176.870 0.077 0.000 1.073 9 L CA 1.173 56.056 54.840 0.072 0.000 0.745 9 L CB -0.564 41.545 42.059 0.083 0.000 0.894 9 L HN 0.246 nan 8.230 nan 0.000 0.432 10 V N 0.081 120.026 119.914 0.050 0.000 2.332 10 V HA -0.335 3.783 4.120 -0.004 0.000 0.248 10 V C 2.565 178.644 176.094 -0.024 0.000 1.055 10 V CA 2.015 64.293 62.300 -0.036 0.000 1.038 10 V CB -0.550 31.174 31.823 -0.166 0.000 0.651 10 V HN 0.453 nan 8.190 nan 0.000 0.450 11 K N -0.262 120.131 120.400 -0.011 0.000 2.026 11 K HA -0.240 4.078 4.320 -0.004 0.000 0.208 11 K C 2.264 178.868 176.600 0.006 0.000 1.048 11 K CA 1.764 58.048 56.287 -0.006 0.000 0.929 11 K CB -0.150 32.349 32.500 -0.001 0.000 0.713 11 K HN 0.512 nan 8.250 nan 0.000 0.439 12 Q N -0.141 119.669 119.800 0.017 0.000 2.096 12 Q HA -0.153 4.185 4.340 -0.004 0.000 0.204 12 Q C 2.125 178.139 176.000 0.023 0.000 0.982 12 Q CA 2.083 57.899 55.803 0.022 0.000 0.850 12 Q CB -0.042 28.714 28.738 0.029 0.000 0.901 12 Q HN 0.415 nan 8.270 nan 0.000 0.422 13 M N -0.552 119.066 119.600 0.029 0.000 2.334 13 M HA -0.044 4.434 4.480 -0.004 0.000 0.266 13 M C 1.128 177.439 176.300 0.019 0.000 1.082 13 M CA 0.863 56.182 55.300 0.033 0.000 1.141 13 M CB 0.243 32.878 32.600 0.058 0.000 1.380 13 M HN 0.142 nan 8.290 nan 0.000 0.440 14 N N -0.967 117.736 118.700 0.004 0.000 2.210 14 N HA 0.120 4.857 4.740 -0.004 0.000 0.203 14 N C 1.172 176.677 175.510 -0.008 0.000 1.175 14 N CA 0.502 53.548 53.050 -0.007 0.000 0.894 14 N CB 1.600 40.070 38.487 -0.028 0.000 1.041 14 N HN 0.141 nan 8.380 nan 0.000 0.506 15 V N 0.513 120.424 119.914 -0.005 0.000 2.948 15 V HA 0.039 4.156 4.120 -0.004 0.000 0.234 15 V C 1.215 177.309 176.094 0.000 0.000 1.205 15 V CA 0.587 62.884 62.300 -0.005 0.000 1.234 15 V CB 0.040 31.857 31.823 -0.009 0.000 1.020 15 V HN -0.090 nan 8.190 nan 0.000 0.491 16 D N 1.552 121.954 120.400 0.004 0.000 2.182 16 D HA -0.147 4.490 4.640 -0.004 0.000 0.201 16 D C 2.152 178.457 176.300 0.007 0.000 0.986 16 D CA 2.033 56.037 54.000 0.006 0.000 0.847 16 D CB -0.313 40.493 40.800 0.009 0.000 0.942 16 D HN 0.622 nan 8.370 nan 0.000 0.467 17 T N -1.835 112.724 114.554 0.008 0.000 3.118 17 T HA 0.247 4.595 4.350 -0.004 0.000 0.260 17 T C 0.966 175.670 174.700 0.007 0.000 1.139 17 T CA 0.178 62.283 62.100 0.009 0.000 1.085 17 T CB -0.111 68.764 68.868 0.012 0.000 0.934 17 T HN 0.112 nan 8.240 nan 0.000 0.518 18 A N 1.563 124.386 122.820 0.005 0.000 2.477 18 A HA 0.505 4.822 4.320 -0.004 0.000 0.246 18 A C 0.155 177.741 177.584 0.004 0.000 1.078 18 A CA -0.297 51.742 52.037 0.003 0.000 0.770 18 A CB 0.155 19.156 19.000 0.001 0.000 1.011 18 A HN 0.523 nan 8.150 nan 0.000 0.494 19 K N 1.694 122.096 120.400 0.004 0.000 2.471 19 K HA 0.602 4.920 4.320 -0.004 0.000 0.252 19 K C 0.271 176.873 176.600 0.003 0.000 0.938 19 K CA 0.099 56.388 56.287 0.004 0.000 0.796 19 K CB 2.067 34.570 32.500 0.004 0.000 1.161 19 K HN 1.648 nan 8.250 nan 0.000 0.425 20 G N 3.086 111.887 108.800 0.002 0.000 2.681 20 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.220 20 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.220 20 G C -2.402 172.498 174.900 0.001 0.000 1.353 20 G CA -1.154 43.947 45.100 0.002 0.000 0.872 20 G HN 0.497 nan 8.290 nan 0.000 0.557 21 P HA 0.408 nan 4.420 nan 0.000 0.261 21 P C -0.244 177.056 177.300 -0.000 0.000 1.183 21 P CA 0.071 63.171 63.100 0.000 0.000 0.761 21 P CB 0.825 32.525 31.700 0.000 0.000 0.785 22 V N 3.126 123.039 119.914 -0.001 0.000 2.715 22 V HA 0.190 4.307 4.120 -0.004 0.000 0.310 22 V C 0.383 176.476 176.094 -0.002 0.000 1.054 22 V CA -0.633 61.666 62.300 -0.002 0.000 0.928 22 V CB 2.121 33.943 31.823 -0.003 0.000 1.007 22 V HN 0.570 nan 8.190 nan 0.000 0.437 23 D N 2.860 123.259 120.400 -0.002 0.000 2.352 23 D HA 0.109 4.747 4.640 -0.004 0.000 0.245 23 D C 1.009 177.306 176.300 -0.004 0.000 1.224 23 D CA 0.080 54.078 54.000 -0.003 0.000 0.879 23 D CB 1.153 41.951 40.800 -0.002 0.000 1.057 23 D HN 0.654 nan 8.370 nan 0.000 0.491 24 E N 2.769 122.966 120.200 -0.005 0.000 2.110 24 E HA -0.220 4.128 4.350 -0.004 0.000 0.193 24 E C 1.678 178.274 176.600 -0.007 0.000 0.988 24 E CA 0.685 57.081 56.400 -0.006 0.000 0.804 24 E CB 0.284 29.981 29.700 -0.005 0.000 0.745 24 E HN 0.264 nan 8.360 nan 0.000 0.458 25 R N 1.406 121.903 120.500 -0.006 0.000 2.075 25 R HA -0.068 4.270 4.340 -0.004 0.000 0.232 25 R C 2.015 178.311 176.300 -0.007 0.000 1.126 25 R CA 1.194 57.290 56.100 -0.006 0.000 0.963 25 R CB -0.507 29.790 30.300 -0.005 0.000 0.858 25 R HN 0.145 nan 8.270 nan 0.000 0.435 26 I N 0.444 121.010 120.570 -0.006 0.000 2.226 26 I HA -0.285 3.882 4.170 -0.004 0.000 0.245 26 I C 2.636 178.746 176.117 -0.012 0.000 1.100 26 I CA 1.575 62.871 61.300 -0.007 0.000 1.374 26 I CB -0.428 37.570 38.000 -0.004 0.000 1.057 26 I HN 0.402 nan 8.210 nan 0.000 0.413 27 Q N 0.884 120.676 119.800 -0.012 0.000 2.061 27 Q HA -0.322 4.016 4.340 -0.004 0.000 0.204 27 Q C 2.292 178.279 176.000 -0.022 0.000 0.984 27 Q CA 2.118 57.911 55.803 -0.017 0.000 0.846 27 Q CB -0.184 28.546 28.738 -0.013 0.000 0.902 27 Q HN 0.505 nan 8.270 nan 0.000 0.421 28 Q N -0.364 119.425 119.800 -0.018 0.000 2.077 28 Q HA -0.183 4.155 4.340 -0.004 0.000 0.206 28 Q C 2.049 178.034 176.000 -0.025 0.000 0.989 28 Q CA 2.145 57.936 55.803 -0.020 0.000 0.853 28 Q CB -0.002 28.727 28.738 -0.014 0.000 0.907 28 Q HN 0.369 nan 8.270 nan 0.000 0.418 29 V N 0.080 119.982 119.914 -0.021 0.000 2.358 29 V HA -0.223 3.895 4.120 -0.004 0.000 0.246 29 V C 2.401 178.474 176.094 -0.035 0.000 1.047 29 V CA 1.433 63.720 62.300 -0.022 0.000 1.035 29 V CB -0.426 31.389 31.823 -0.012 0.000 0.658 29 V HN 0.252 nan 8.190 nan 0.000 0.452 30 V N -0.211 119.680 119.914 -0.037 0.000 2.287 30 V HA -0.237 3.881 4.120 -0.004 0.000 0.248 30 V C 2.450 178.493 176.094 -0.085 0.000 1.053 30 V CA 1.994 64.262 62.300 -0.053 0.000 1.027 30 V CB -0.479 31.319 31.823 -0.041 0.000 0.646 30 V HN 0.405 nan 8.190 nan 0.000 0.447 31 V N 0.187 120.055 119.914 -0.077 0.000 2.332 31 V HA -0.274 3.843 4.120 -0.004 0.000 0.248 31 V C 2.627 178.656 176.094 -0.108 0.000 1.055 31 V CA 2.409 64.651 62.300 -0.097 0.000 1.038 31 V CB -0.790 30.994 31.823 -0.065 0.000 0.651 31 V HN 0.526 nan 8.190 nan 0.000 0.450 32 R N 0.522 120.976 120.500 -0.076 0.000 2.070 32 R HA -0.082 4.256 4.340 -0.004 0.000 0.233 32 R C 2.057 178.307 176.300 -0.084 0.000 1.137 32 R CA 1.854 57.914 56.100 -0.067 0.000 0.945 32 R CB -0.833 29.443 30.300 -0.041 0.000 0.845 32 R HN 0.475 nan 8.270 nan 0.000 0.430 33 L N -0.027 121.148 121.223 -0.081 0.000 2.093 33 L HA -0.099 4.238 4.340 -0.004 0.000 0.208 33 L C 2.410 179.200 176.870 -0.133 0.000 1.085 33 L CA 1.024 55.817 54.840 -0.079 0.000 0.755 33 L CB -0.422 41.606 42.059 -0.052 0.000 0.904 33 L HN 0.206 nan 8.230 nan 0.000 0.435 34 L N -0.478 120.618 121.223 -0.212 0.000 2.056 34 L HA -0.103 4.235 4.340 -0.004 0.000 0.207 34 L C 2.680 179.202 176.870 -0.579 0.000 1.078 34 L CA 1.330 55.919 54.840 -0.420 0.000 0.749 34 L CB -0.982 40.772 42.059 -0.508 0.000 0.901 34 L HN 0.293 nan 8.230 nan 0.000 0.433 35 G N -0.442 108.128 108.800 -0.384 0.000 2.440 35 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.218 35 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.218 35 G C 1.128 175.966 174.900 -0.104 0.000 1.154 35 G CA 0.961 45.912 45.100 -0.249 0.000 0.767 35 G HN 0.296 nan 8.290 nan 0.000 0.552 36 D N 0.017 120.367 120.400 -0.083 0.000 2.117 36 D HA -0.084 4.553 4.640 -0.004 0.000 0.197 36 D C 2.382 178.688 176.300 0.009 0.000 0.987 36 D CA 0.534 54.519 54.000 -0.025 0.000 0.829 36 D CB -0.359 40.424 40.800 -0.028 0.000 0.961 36 D HN 0.250 nan 8.370 nan 0.000 0.460 37 L N 0.136 121.355 121.223 -0.006 0.000 2.017 37 L HA -0.143 4.195 4.340 -0.004 0.000 0.208 37 L C 1.991 178.985 176.870 0.208 0.000 1.073 37 L CA 1.521 56.404 54.840 0.071 0.000 0.745 37 L CB -0.642 41.454 42.059 0.062 0.000 0.894 37 L HN -0.127 nan 8.230 nan 0.000 0.432 38 F N -0.152 119.775 119.950 -0.039 0.000 2.134 38 F HA -0.199 4.326 4.527 -0.003 0.000 0.299 38 F C 2.741 178.529 175.800 -0.021 0.000 1.097 38 F CA 1.518 59.492 58.000 -0.043 0.000 1.264 38 F CB -1.256 37.710 39.000 -0.055 0.000 1.001 38 F HN 0.292 nan 8.300 nan 0.000 0.479 39 Q N 0.392 120.305 119.800 0.190 0.000 2.119 39 Q HA -0.038 4.299 4.340 -0.004 0.000 0.201 39 Q C 2.196 178.242 176.000 0.077 0.000 0.972 39 Q CA 1.685 57.560 55.803 0.121 0.000 0.847 39 Q CB -0.450 28.342 28.738 0.091 0.000 0.903 39 Q HN 0.267 nan 8.270 nan 0.000 0.433 40 A N 0.128 122.983 122.820 0.059 0.000 1.933 40 A HA -0.135 4.183 4.320 -0.004 0.000 0.218 40 A C 2.094 179.678 177.584 0.000 0.000 1.175 40 A CA 1.379 53.431 52.037 0.025 0.000 0.628 40 A CB -0.701 18.309 19.000 0.017 0.000 0.814 40 A HN 0.475 nan 8.150 nan 0.000 0.444 41 I N -0.276 120.301 120.570 0.011 0.000 2.208 41 I HA -0.243 3.925 4.170 -0.004 0.000 0.245 41 I C 2.519 178.596 176.117 -0.067 0.000 1.097 41 I CA 1.338 62.618 61.300 -0.033 0.000 1.363 41 I CB -0.280 37.692 38.000 -0.046 0.000 1.051 41 I HN 0.325 nan 8.210 nan 0.000 0.413 42 E N 0.691 120.862 120.200 -0.049 0.000 2.031 42 E HA -0.216 4.132 4.350 -0.004 0.000 0.193 42 E C 1.806 178.211 176.600 -0.325 0.000 0.994 42 E CA 1.345 57.660 56.400 -0.142 0.000 0.800 42 E CB -0.416 29.281 29.700 -0.005 0.000 0.752 42 E HN 0.474 nan 8.360 nan 0.000 0.447 43 D N 0.255 120.569 120.400 -0.143 0.000 2.144 43 D HA -0.107 4.531 4.640 -0.004 0.000 0.199 43 D C 1.661 177.882 176.300 -0.131 0.000 0.984 43 D CA 0.732 54.674 54.000 -0.097 0.000 0.834 43 D CB -0.001 40.838 40.800 0.065 0.000 0.955 43 D HN 0.072 nan 8.370 nan 0.000 0.465 44 L N 0.275 121.438 121.223 -0.101 0.000 2.607 44 L HA 0.083 4.421 4.340 -0.004 0.000 0.228 44 L C -0.053 176.758 176.870 -0.098 0.000 1.123 44 L CA 0.070 54.863 54.840 -0.078 0.000 0.890 44 L CB -0.284 41.747 42.059 -0.048 0.000 1.103 44 L HN -0.120 nan 8.230 nan 0.000 0.468 45 D N 0.886 121.198 120.400 -0.147 0.000 2.735 45 D HA -0.262 4.375 4.640 -0.004 0.000 0.235 45 D C 0.087 176.340 176.300 -0.078 0.000 1.175 45 D CA 0.438 54.360 54.000 -0.131 0.000 0.683 45 D CB -0.801 39.920 40.800 -0.131 0.000 1.008 45 D HN 0.253 nan 8.370 nan 0.000 0.416 46 I N 1.418 121.943 120.570 -0.075 0.000 2.517 46 I HA -0.007 4.161 4.170 -0.004 0.000 0.285 46 I C 1.280 177.353 176.117 -0.072 0.000 1.106 46 I CA -0.287 60.972 61.300 -0.067 0.000 1.402 46 I CB 0.590 38.548 38.000 -0.070 0.000 1.399 46 I HN 0.056 nan 8.210 nan 0.000 0.535 47 Q N 7.854 127.619 119.800 -0.058 0.000 2.312 47 Q HA 0.224 4.562 4.340 -0.004 0.000 0.236 47 Q C -1.592 174.355 176.000 -0.087 0.000 0.965 47 Q CA -1.868 53.906 55.803 -0.049 0.000 0.894 47 Q CB 0.607 29.335 28.738 -0.016 0.000 1.225 47 Q HN 0.327 nan 8.270 nan 0.000 0.478 48 P HA -0.203 nan 4.420 nan 0.000 0.216 48 P C 1.333 178.571 177.300 -0.102 0.000 1.153 48 P CA 2.004 65.005 63.100 -0.166 0.000 0.858 48 P CB 0.173 31.877 31.700 0.007 0.000 0.789 49 S N -0.466 115.276 115.700 0.070 0.000 2.382 49 S HA -0.213 4.254 4.470 -0.004 0.000 0.228 49 S C 1.874 176.527 174.600 0.089 0.000 1.027 49 S CA 1.275 59.568 58.200 0.155 0.000 0.991 49 S CB -1.189 62.078 63.200 0.113 0.000 0.823 49 S HN 0.238 nan 8.310 nan 0.000 0.469 50 E N 0.832 121.036 120.200 0.006 0.000 2.072 50 E HA -0.052 4.296 4.350 -0.004 0.000 0.191 50 E C 2.196 178.769 176.600 -0.045 0.000 0.985 50 E CA 1.221 57.614 56.400 -0.012 0.000 0.801 50 E CB -0.363 29.317 29.700 -0.032 0.000 0.750 50 E HN 0.408 nan 8.360 nan 0.000 0.452 51 V N 0.368 120.186 119.914 -0.160 0.000 2.295 51 V HA -0.250 3.868 4.120 -0.004 0.000 0.246 51 V C 1.833 177.826 176.094 -0.169 0.000 1.049 51 V CA 1.869 64.016 62.300 -0.255 0.000 1.024 51 V CB -0.666 30.859 31.823 -0.498 0.000 0.648 51 V HN 0.419 nan 8.190 nan 0.000 0.447 52 W N 0.216 121.534 121.300 0.030 0.000 2.363 52 W HA -0.124 4.533 4.660 -0.004 0.000 0.296 52 W C 2.568 179.115 176.519 0.046 0.000 1.212 52 W CA 0.837 58.203 57.345 0.034 0.000 1.260 52 W CB -0.252 29.223 29.460 0.025 0.000 1.131 52 W HN 0.113 nan 8.180 nan 0.000 0.530 53 K N 0.028 120.572 120.400 0.241 0.000 2.057 53 K HA -0.114 4.204 4.320 -0.004 0.000 0.207 53 K C 2.392 179.094 176.600 0.170 0.000 1.049 53 K CA 1.377 57.768 56.287 0.174 0.000 0.931 53 K CB -0.825 31.743 32.500 0.113 0.000 0.714 53 K HN 0.252 nan 8.250 nan 0.000 0.440 54 G N 1.331 110.206 108.800 0.125 0.000 2.418 54 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.217 54 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.217 54 G C 1.470 176.485 174.900 0.192 0.000 1.158 54 G CA 0.513 45.692 45.100 0.131 0.000 0.771 54 G HN 0.093 nan 8.290 nan 0.000 0.545 55 L N -0.015 121.317 121.223 0.181 0.000 2.093 55 L HA -0.029 4.308 4.340 -0.004 0.000 0.208 55 L C 2.880 179.861 176.870 0.185 0.000 1.085 55 L CA 1.125 56.081 54.840 0.194 0.000 0.755 55 L CB -0.385 41.830 42.059 0.260 0.000 0.904 55 L HN 0.290 nan 8.230 nan 0.000 0.435 56 E N -0.743 119.578 120.200 0.202 0.000 2.077 56 E HA -0.270 4.078 4.350 -0.004 0.000 0.193 56 E C 1.976 178.653 176.600 0.129 0.000 0.989 56 E CA 1.421 57.910 56.400 0.148 0.000 0.800 56 E CB -0.210 29.577 29.700 0.146 0.000 0.746 56 E HN 0.400 nan 8.360 nan 0.000 0.452 57 Y N 1.388 121.730 120.300 0.069 0.000 2.128 57 Y HA -0.234 4.314 4.550 -0.004 0.000 0.284 57 Y C 1.882 177.813 175.900 0.052 0.000 1.154 57 Y CA 1.533 59.665 58.100 0.054 0.000 1.149 57 Y CB -0.204 38.286 38.460 0.050 0.000 0.976 57 Y HN -0.047 nan 8.280 nan 0.000 0.505 58 L N -0.930 120.332 121.223 0.065 0.000 2.083 58 L HA -0.254 4.084 4.340 -0.004 0.000 0.209 58 L C 2.352 179.182 176.870 -0.067 0.000 1.083 58 L CA 1.811 56.641 54.840 -0.017 0.000 0.752 58 L CB -1.005 41.110 42.059 0.094 0.000 0.899 58 L HN 0.230 nan 8.230 nan 0.000 0.433 59 T N -0.760 113.784 114.554 -0.017 0.000 2.684 59 T HA -0.192 4.155 4.350 -0.004 0.000 0.267 59 T C 1.456 176.117 174.700 -0.065 0.000 1.036 59 T CA 1.673 63.762 62.100 -0.017 0.000 1.148 59 T CB -0.256 68.622 68.868 0.017 0.000 0.863 59 T HN 0.325 nan 8.240 nan 0.000 0.436 60 D N 1.223 121.561 120.400 -0.104 0.000 2.117 60 D HA -0.006 4.631 4.640 -0.004 0.000 0.197 60 D C 2.345 178.538 176.300 -0.178 0.000 0.987 60 D CA 1.213 55.138 54.000 -0.125 0.000 0.829 60 D CB -0.549 40.176 40.800 -0.126 0.000 0.961 60 D HN 0.402 nan 8.370 nan 0.000 0.460 61 A N 0.752 123.384 122.820 -0.314 0.000 1.902 61 A HA -0.046 4.272 4.320 -0.004 0.000 0.217 61 A C 2.393 179.905 177.584 -0.121 0.000 1.181 61 A CA 2.167 54.039 52.037 -0.276 0.000 0.623 61 A CB -1.117 17.643 19.000 -0.399 0.000 0.818 61 A HN 0.312 nan 8.150 nan 0.000 0.443 62 G N -1.031 107.716 108.800 -0.088 0.000 2.402 62 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.216 62 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.216 62 G C 1.580 176.465 174.900 -0.025 0.000 1.162 62 G CA 0.929 46.008 45.100 -0.035 0.000 0.777 62 G HN 0.637 nan 8.290 nan 0.000 0.539 63 Q N 0.066 119.845 119.800 -0.035 0.000 2.226 63 Q HA 0.061 4.398 4.340 -0.004 0.000 0.204 63 Q C 2.656 178.645 176.000 -0.019 0.000 0.975 63 Q CA 1.045 56.834 55.803 -0.023 0.000 0.866 63 Q CB -0.137 28.586 28.738 -0.025 0.000 0.915 63 Q HN 0.492 nan 8.270 nan 0.000 0.440 64 A N 0.532 123.334 122.820 -0.030 0.000 2.251 64 A HA 0.020 4.338 4.320 -0.004 0.000 0.209 64 A C 0.028 177.612 177.584 0.001 0.000 1.187 64 A CA 0.112 52.138 52.037 -0.019 0.000 0.823 64 A CB -0.241 18.739 19.000 -0.034 0.000 0.846 64 A HN 0.527 nan 8.150 nan 0.000 0.486 65 N N -0.311 118.393 118.700 0.006 0.000 2.725 65 N HA -0.171 4.566 4.740 -0.004 0.000 0.251 65 N C 0.204 175.724 175.510 0.018 0.000 1.031 65 N CA 1.028 54.095 53.050 0.028 0.000 0.720 65 N CB -0.785 37.742 38.487 0.067 0.000 0.930 65 N HN 0.734 nan 8.380 nan 0.000 0.543 66 E N -0.453 119.747 120.200 0.001 0.000 2.526 66 E HA 0.156 4.503 4.350 -0.004 0.000 0.208 66 E C 1.221 177.838 176.600 0.028 0.000 0.997 66 E CA -0.162 56.244 56.400 0.010 0.000 0.961 66 E CB 0.395 30.098 29.700 0.004 0.000 1.030 66 E HN 0.443 nan 8.360 nan 0.000 0.483 67 L N 0.133 121.368 121.223 0.021 0.000 2.201 67 L HA -0.057 4.281 4.340 -0.004 0.000 0.212 67 L C 2.356 179.259 176.870 0.055 0.000 1.105 67 L CA 1.201 56.065 54.840 0.040 0.000 0.775 67 L CB -0.278 41.800 42.059 0.032 0.000 0.913 67 L HN 0.224 nan 8.230 nan 0.000 0.440 68 G N -0.045 108.782 108.800 0.045 0.000 2.402 68 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.216 68 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.216 68 G C 1.538 176.472 174.900 0.056 0.000 1.162 68 G CA 0.320 45.447 45.100 0.046 0.000 0.777 68 G HN 0.163 nan 8.290 nan 0.000 0.539 69 L N 0.097 121.360 121.223 0.067 0.000 2.046 69 L HA 0.087 4.425 4.340 -0.004 0.000 0.208 69 L C 2.558 179.524 176.870 0.161 0.000 1.077 69 L CA 1.314 56.230 54.840 0.128 0.000 0.747 69 L CB -0.544 41.596 42.059 0.134 0.000 0.896 69 L HN 0.207 nan 8.230 nan 0.000 0.432 70 L N -0.505 120.802 121.223 0.141 0.000 2.093 70 L HA -0.071 4.267 4.340 -0.004 0.000 0.208 70 L C 2.487 179.423 176.870 0.111 0.000 1.085 70 L CA 1.926 56.861 54.840 0.158 0.000 0.755 70 L CB -0.966 41.192 42.059 0.166 0.000 0.904 70 L HN 0.259 nan 8.230 nan 0.000 0.435 71 A N -0.576 122.294 122.820 0.084 0.000 1.940 71 A HA -0.105 4.213 4.320 -0.004 0.000 0.219 71 A C 2.328 179.940 177.584 0.046 0.000 1.176 71 A CA 1.647 53.725 52.037 0.068 0.000 0.631 71 A CB -1.537 17.502 19.000 0.065 0.000 0.814 71 A HN 0.523 nan 8.150 nan 0.000 0.446 72 G N -0.658 108.144 108.800 0.005 0.000 2.414 72 G HA2 0.046 4.004 3.960 -0.004 0.000 0.215 72 G HA3 0.046 4.004 3.960 -0.004 0.000 0.215 72 G C 1.563 176.315 174.900 -0.245 0.000 1.188 72 G CA 1.196 46.229 45.100 -0.111 0.000 0.783 72 G HN 0.717 nan 8.290 nan 0.000 0.537 73 G N 0.678 109.317 108.800 -0.269 0.000 2.422 73 G HA2 -0.112 3.846 3.960 -0.004 0.000 0.218 73 G HA3 -0.112 3.846 3.960 -0.004 0.000 0.218 73 G C 1.702 176.657 174.900 0.091 0.000 1.146 73 G CA 0.581 45.535 45.100 -0.243 0.000 0.769 73 G HN 0.419 nan 8.290 nan 0.000 0.547 74 L N 0.092 121.380 121.223 0.109 0.000 2.478 74 L HA 0.219 4.557 4.340 -0.004 0.000 0.223 74 L C 2.160 179.083 176.870 0.088 0.000 1.140 74 L CA 0.554 55.459 54.840 0.108 0.000 0.842 74 L CB -0.063 42.036 42.059 0.067 0.000 0.953 74 L HN 0.415 nan 8.230 nan 0.000 0.452 75 G N 0.166 109.053 108.800 0.145 0.000 2.175 75 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.244 75 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.244 75 G C 0.747 175.716 174.900 0.116 0.000 0.982 75 G CA 0.411 45.589 45.100 0.129 0.000 0.641 75 G HN 0.265 nan 8.290 nan 0.000 0.527 76 L N 1.024 122.299 121.223 0.087 0.000 2.046 76 L HA 0.199 4.537 4.340 -0.004 0.000 0.208 76 L C 2.351 179.312 176.870 0.151 0.000 1.077 76 L CA 3.144 58.049 54.840 0.107 0.000 0.747 76 L CB -0.418 41.684 42.059 0.072 0.000 0.896 76 L HN 0.487 nan 8.230 nan 0.000 0.432 77 E N -1.564 118.713 120.200 0.129 0.000 2.077 77 E HA -0.332 4.016 4.350 -0.004 0.000 0.193 77 E C 2.235 178.928 176.600 0.154 0.000 0.989 77 E CA 1.265 57.737 56.400 0.120 0.000 0.800 77 E CB -0.198 29.556 29.700 0.090 0.000 0.746 77 E HN 0.743 nan 8.360 nan 0.000 0.452 78 H N -0.699 118.429 119.070 0.095 0.000 2.353 78 H HA -0.202 4.351 4.556 -0.004 0.000 0.300 78 H C 1.808 177.198 175.328 0.103 0.000 1.090 78 H CA 2.076 58.183 56.048 0.098 0.000 1.327 78 H CB -0.530 29.314 29.762 0.137 0.000 1.383 78 H HN 0.279 nan 8.280 nan 0.000 0.508 79 Y N 0.738 120.952 120.300 -0.143 0.000 2.207 79 Y HA -0.215 4.333 4.550 -0.003 0.000 0.287 79 Y C 2.218 178.033 175.900 -0.141 0.000 1.156 79 Y CA 1.808 59.792 58.100 -0.193 0.000 1.182 79 Y CB -0.457 37.948 38.460 -0.092 0.000 0.979 79 Y HN 0.260 nan 8.280 nan 0.000 0.521 80 L N -0.536 120.649 121.223 -0.063 0.000 2.083 80 L HA -0.233 4.104 4.340 -0.004 0.000 0.209 80 L C 2.049 178.832 176.870 -0.145 0.000 1.083 80 L CA 1.535 56.310 54.840 -0.108 0.000 0.752 80 L CB -0.631 41.428 42.059 0.001 0.000 0.899 80 L HN 0.142 nan 8.230 nan 0.000 0.433 81 D N 0.227 120.559 120.400 -0.112 0.000 2.117 81 D HA -0.126 4.512 4.640 -0.004 0.000 0.198 81 D C 2.443 178.641 176.300 -0.170 0.000 0.982 81 D CA 1.024 54.969 54.000 -0.091 0.000 0.828 81 D CB -0.172 40.625 40.800 -0.006 0.000 0.967 81 D HN 0.243 nan 8.370 nan 0.000 0.464 82 L N 0.460 121.494 121.223 -0.316 0.000 2.042 82 L HA -0.177 4.160 4.340 -0.004 0.000 0.210 82 L C 2.612 179.316 176.870 -0.277 0.000 1.076 82 L CA 1.250 55.907 54.840 -0.306 0.000 0.749 82 L CB -0.310 41.521 42.059 -0.381 0.000 0.893 82 L HN -0.015 nan 8.230 nan 0.000 0.432 83 R N -0.212 120.059 120.500 -0.382 0.000 2.081 83 R HA -0.134 4.204 4.340 -0.004 0.000 0.235 83 R C 2.418 178.620 176.300 -0.164 0.000 1.131 83 R CA 1.351 57.271 56.100 -0.300 0.000 0.960 83 R CB -0.465 29.620 30.300 -0.358 0.000 0.856 83 R HN 0.369 nan 8.270 nan 0.000 0.436 84 A N 1.369 124.111 122.820 -0.131 0.000 1.930 84 A HA -0.173 4.145 4.320 -0.004 0.000 0.217 84 A C 1.540 179.092 177.584 -0.053 0.000 1.175 84 A CA 1.622 53.616 52.037 -0.071 0.000 0.627 84 A CB -0.297 18.678 19.000 -0.043 0.000 0.815 84 A HN 0.148 nan 8.150 nan 0.000 0.443 85 D N -0.662 119.702 120.400 -0.059 0.000 2.117 85 D HA -0.127 4.510 4.640 -0.004 0.000 0.197 85 D C 1.915 178.192 176.300 -0.037 0.000 0.987 85 D CA 1.622 55.602 54.000 -0.034 0.000 0.829 85 D CB -0.204 40.580 40.800 -0.026 0.000 0.961 85 D HN 0.586 nan 8.370 nan 0.000 0.460 86 E N 0.555 120.718 120.200 -0.061 0.000 2.107 86 E HA -0.028 4.320 4.350 -0.004 0.000 0.191 86 E C 1.903 178.478 176.600 -0.041 0.000 0.982 86 E CA 1.123 57.492 56.400 -0.051 0.000 0.809 86 E CB -0.209 29.450 29.700 -0.068 0.000 0.756 86 E HN 0.148 nan 8.360 nan 0.000 0.459 87 A N 0.809 123.600 122.820 -0.048 0.000 1.908 87 A HA -0.218 4.099 4.320 -0.004 0.000 0.218 87 A C 1.838 179.408 177.584 -0.022 0.000 1.181 87 A CA 2.000 54.016 52.037 -0.035 0.000 0.627 87 A CB -0.682 18.295 19.000 -0.038 0.000 0.818 87 A HN 0.255 nan 8.150 nan 0.000 0.445 88 D N -0.173 120.216 120.400 -0.019 0.000 2.144 88 D HA 0.019 4.657 4.640 -0.004 0.000 0.200 88 D C 2.261 178.558 176.300 -0.006 0.000 0.978 88 D CA 1.392 55.387 54.000 -0.008 0.000 0.833 88 D CB -0.430 40.369 40.800 -0.001 0.000 0.961 88 D HN 0.407 nan 8.370 nan 0.000 0.470 89 A N 0.997 123.812 122.820 -0.008 0.000 1.908 89 A HA -0.216 4.102 4.320 -0.004 0.000 0.218 89 A C 2.016 179.596 177.584 -0.007 0.000 1.181 89 A CA 1.531 53.565 52.037 -0.005 0.000 0.627 89 A CB -0.426 18.570 19.000 -0.007 0.000 0.818 89 A HN 0.146 nan 8.150 nan 0.000 0.445 90 K N -0.434 119.959 120.400 -0.011 0.000 2.362 90 K HA 0.071 4.388 4.320 -0.004 0.000 0.200 90 K C 1.770 178.365 176.600 -0.008 0.000 1.046 90 K CA 0.781 57.062 56.287 -0.010 0.000 0.952 90 K CB -0.172 32.319 32.500 -0.014 0.000 0.753 90 K HN 0.449 nan 8.250 nan 0.000 0.466 91 A N 0.264 123.080 122.820 -0.008 0.000 2.218 91 A HA 0.193 4.511 4.320 -0.004 0.000 0.209 91 A C 1.450 179.032 177.584 -0.004 0.000 1.168 91 A CA 0.717 52.750 52.037 -0.006 0.000 0.804 91 A CB -0.281 18.715 19.000 -0.007 0.000 0.834 91 A HN 0.366 nan 8.150 nan 0.000 0.482 92 G N -0.569 108.230 108.800 -0.002 0.000 2.148 92 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.254 92 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.254 92 G C 0.146 175.048 174.900 0.004 0.000 0.981 92 G CA 0.330 45.430 45.100 0.001 0.000 0.670 92 G HN 0.523 nan 8.290 nan 0.000 0.528 93 I N 2.564 123.136 120.570 0.004 0.000 2.421 93 I HA 0.377 4.545 4.170 -0.004 0.000 0.291 93 I C 1.141 177.265 176.117 0.013 0.000 1.089 93 I CA 0.732 62.038 61.300 0.009 0.000 1.354 93 I CB 0.487 38.493 38.000 0.010 0.000 1.413 93 I HN 0.326 nan 8.210 nan 0.000 0.513 94 T N 2.247 116.811 114.554 0.016 0.000 2.907 94 T HA 0.868 5.216 4.350 -0.004 0.000 0.290 94 T C 0.121 174.835 174.700 0.023 0.000 1.066 94 T CA -0.189 61.922 62.100 0.018 0.000 1.012 94 T CB 1.934 70.811 68.868 0.014 0.000 1.184 94 T HN 1.058 nan 8.240 nan 0.000 0.522 95 G N -0.779 108.034 108.800 0.022 0.000 2.796 95 G HA2 0.429 4.387 3.960 -0.004 0.000 0.571 95 G HA3 0.429 4.387 3.960 -0.004 0.000 0.571 95 G C 0.322 175.238 174.900 0.026 0.000 1.370 95 G CA 0.092 45.205 45.100 0.023 0.000 0.856 95 G HN 2.856 nan 8.290 nan 0.000 0.538 96 G N -2.190 106.622 108.800 0.020 0.000 2.692 96 G HA2 0.395 4.352 3.960 -0.004 0.000 0.686 96 G HA3 0.395 4.352 3.960 -0.004 0.000 0.686 96 G C 0.008 174.912 174.900 0.007 0.000 1.243 96 G CA 0.402 45.513 45.100 0.018 0.000 0.782 96 G HN 2.098 nan 8.290 nan 0.000 0.625 97 T N 3.973 118.519 114.554 -0.014 0.000 2.902 97 T HA 0.413 4.761 4.350 -0.004 0.000 0.301 97 T C -1.566 173.156 174.700 0.036 0.000 1.012 97 T CA 0.335 62.424 62.100 -0.018 0.000 1.151 97 T CB 0.677 69.498 68.868 -0.079 0.000 0.946 97 T HN 0.551 nan 8.240 nan 0.000 0.542 98 P HA 0.153 nan 4.420 nan 0.000 0.269 98 P C -0.031 177.321 177.300 0.087 0.000 1.209 98 P CA -0.461 62.683 63.100 0.073 0.000 0.776 98 P CB 0.459 32.211 31.700 0.086 0.000 0.876 99 R N 0.371 120.920 120.500 0.083 0.000 2.531 99 R HA 0.724 5.062 4.340 -0.004 0.000 0.273 99 R C 0.044 176.399 176.300 0.092 0.000 1.070 99 R CA -0.435 55.720 56.100 0.092 0.000 1.112 99 R CB 0.452 30.803 30.300 0.085 0.000 1.049 99 R HN 0.370 nan 8.270 nan 0.000 0.508 100 T N 0.855 115.462 114.554 0.088 0.000 2.647 100 T HA 0.390 4.738 4.350 -0.004 0.000 0.295 100 T C -0.536 174.215 174.700 0.086 0.000 1.126 100 T CA -0.987 61.162 62.100 0.082 0.000 1.040 100 T CB 0.696 69.587 68.868 0.038 0.000 1.472 100 T HN 0.656 nan 8.240 nan 0.000 0.500 101 I N 0.672 121.286 120.570 0.074 0.000 2.754 101 I HA 0.390 4.557 4.170 -0.004 0.000 0.285 101 I C 1.351 177.540 176.117 0.119 0.000 1.166 101 I CA -0.114 61.242 61.300 0.093 0.000 1.417 101 I CB 0.682 38.727 38.000 0.074 0.000 1.382 101 I HN 0.855 nan 8.210 nan 0.000 0.588 102 E N 4.194 124.488 120.200 0.156 0.000 2.107 102 E HA 0.126 4.474 4.350 -0.004 0.000 0.191 102 E C 1.066 177.779 176.600 0.188 0.000 0.982 102 E CA 0.861 57.381 56.400 0.200 0.000 0.809 102 E CB -0.075 29.766 29.700 0.236 0.000 0.756 102 E HN 1.101 nan 8.360 nan 0.000 0.459 103 G N 0.655 109.540 108.800 0.142 0.000 2.855 103 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.352 103 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.352 103 G C -2.148 172.785 174.900 0.055 0.000 1.415 103 G CA -0.143 45.017 45.100 0.099 0.000 0.871 103 G HN 0.240 nan 8.290 nan 0.000 0.543 104 P HA 0.272 nan 4.420 nan 0.000 0.266 104 P C 0.986 178.188 177.300 -0.165 0.000 1.381 104 P CA 0.226 63.292 63.100 -0.056 0.000 0.940 104 P CB 0.070 31.724 31.700 -0.076 0.000 1.435 105 L N -1.491 119.612 121.223 -0.200 0.000 3.014 105 L HA 0.304 4.641 4.340 -0.004 0.000 0.263 105 L C 0.516 177.298 176.870 -0.146 0.000 1.207 105 L CA -0.823 53.810 54.840 -0.345 0.000 1.017 105 L CB -0.247 41.355 42.059 -0.762 0.000 1.360 105 L HN -0.097 nan 8.230 nan 0.000 0.560 106 Y N 1.671 121.729 120.300 -0.403 0.000 2.597 106 Y HA 0.235 4.783 4.550 -0.004 0.000 0.336 106 Y C -0.198 175.430 175.900 -0.455 0.000 1.216 106 Y CA 0.082 57.644 58.100 -0.896 0.000 1.463 106 Y CB 0.698 38.651 38.460 -0.844 0.000 1.303 106 Y HN -0.213 nan 8.280 nan 0.000 0.576 107 V N 6.384 125.538 119.914 -1.268 0.000 2.483 107 V HA 0.639 4.756 4.120 -0.004 0.000 0.297 107 V C -0.133 175.298 176.094 -1.105 0.000 1.027 107 V CA -0.890 60.813 62.300 -0.994 0.000 0.855 107 V CB 1.050 32.357 31.823 -0.859 0.000 0.995 107 V HN 1.027 nan 8.190 nan 0.000 0.424 108 A N 3.063 125.468 122.820 -0.692 0.000 2.371 108 A HA 0.718 5.036 4.320 -0.004 0.000 0.257 108 A C 1.229 178.756 177.584 -0.095 0.000 1.089 108 A CA 0.514 52.364 52.037 -0.312 0.000 0.794 108 A CB 0.447 19.428 19.000 -0.031 0.000 1.029 108 A HN 2.231 nan 8.150 nan 0.000 0.488 109 G N -0.620 108.097 108.800 -0.139 0.000 2.154 109 G HA2 0.261 4.218 3.960 -0.004 0.000 0.186 109 G HA3 0.261 4.218 3.960 -0.004 0.000 0.186 109 G C 0.449 174.822 174.900 -0.879 0.000 1.000 109 G CA 0.156 45.105 45.100 -0.252 0.000 0.664 109 G HN 2.002 nan 8.290 nan 0.000 0.513 110 A N 0.440 122.739 122.820 -0.869 0.000 2.425 110 A HA 0.670 4.988 4.320 -0.004 0.000 0.242 110 A C -1.352 175.866 177.584 -0.610 0.000 1.077 110 A CA -0.558 50.822 52.037 -1.094 0.000 0.781 110 A CB -0.064 18.692 19.000 -0.407 0.000 1.020 110 A HN 0.181 nan 8.150 nan 0.000 0.494 111 P HA 0.114 nan 4.420 nan 0.000 0.265 111 P C -0.413 176.799 177.300 -0.147 0.000 1.193 111 P CA 0.302 63.254 63.100 -0.246 0.000 0.765 111 P CB 0.443 32.051 31.700 -0.154 0.000 0.823 112 E N 1.776 121.917 120.200 -0.098 0.000 2.179 112 E HA 0.525 4.872 4.350 -0.004 0.000 0.275 112 E C -0.855 175.738 176.600 -0.012 0.000 0.945 112 E CA -0.603 55.769 56.400 -0.046 0.000 0.792 112 E CB 0.903 30.580 29.700 -0.038 0.000 1.125 112 E HN 0.523 nan 8.360 nan 0.000 0.397 113 S N 1.334 117.043 115.700 0.015 0.000 2.638 113 S HA 0.477 4.945 4.470 -0.004 0.000 0.274 113 S C -1.052 173.589 174.600 0.068 0.000 1.157 113 S CA -0.931 57.297 58.200 0.046 0.000 0.826 113 S CB 1.446 64.686 63.200 0.066 0.000 1.139 113 S HN 0.244 nan 8.310 nan 0.000 0.474 114 V N 1.965 121.930 119.914 0.086 0.000 2.383 114 V HA 0.643 4.760 4.120 -0.004 0.000 0.275 114 V C 1.494 177.670 176.094 0.138 0.000 1.036 114 V CA 0.745 63.103 62.300 0.096 0.000 0.889 114 V CB -0.001 31.868 31.823 0.076 0.000 0.985 114 V HN 1.733 nan 8.190 nan 0.000 0.459 115 G N 5.024 113.916 108.800 0.154 0.000 2.435 115 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.245 115 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.245 115 G C -0.097 174.962 174.900 0.266 0.000 1.073 115 G CA 0.968 46.183 45.100 0.192 0.000 0.638 115 G HN 0.910 nan 8.290 nan 0.000 0.521 116 F N 1.094 121.096 119.950 0.086 0.000 2.608 116 F HA 0.715 5.240 4.527 -0.004 0.000 0.309 116 F C -0.537 175.306 175.800 0.072 0.000 1.103 116 F CA -0.038 58.009 58.000 0.079 0.000 0.954 116 F CB 1.797 40.826 39.000 0.047 0.000 1.267 116 F HN 0.818 nan 8.300 nan 0.000 0.444 117 A N 5.316 127.673 122.820 -0.771 0.000 2.520 117 A HA 0.701 5.019 4.320 -0.004 0.000 0.298 117 A C -1.565 175.566 177.584 -0.755 0.000 1.051 117 A CA -0.898 50.840 52.037 -0.499 0.000 0.690 117 A CB 1.680 20.567 19.000 -0.189 0.000 1.281 117 A HN 0.897 nan 8.150 nan 0.000 0.402 118 R N 2.765 123.072 120.500 -0.321 0.000 2.221 118 R HA 0.512 4.849 4.340 -0.004 0.000 0.327 118 R C 0.324 176.579 176.300 -0.075 0.000 1.033 118 R CA -0.404 55.608 56.100 -0.147 0.000 0.887 118 R CB 0.480 30.817 30.300 0.063 0.000 1.057 118 R HN 0.860 nan 8.270 nan 0.000 0.455 119 M N 1.906 121.469 119.600 -0.062 0.000 2.435 119 M HA 0.004 4.481 4.480 -0.004 0.000 0.265 119 M C 0.240 176.526 176.300 -0.024 0.000 1.104 119 M CA 0.635 55.913 55.300 -0.038 0.000 1.140 119 M CB 0.074 32.659 32.600 -0.026 0.000 1.372 119 M HN 0.603 nan 8.290 nan 0.000 0.456 120 D N 0.096 120.495 120.400 -0.001 0.000 2.268 120 D HA 0.090 4.727 4.640 -0.004 0.000 0.249 120 D C -0.440 175.869 176.300 0.015 0.000 1.008 120 D CA -0.325 53.678 54.000 0.004 0.000 0.939 120 D CB 1.093 41.907 40.800 0.023 0.000 1.170 120 D HN 0.083 nan 8.370 nan 0.000 0.468 121 D N -0.880 119.528 120.400 0.014 0.000 2.339 121 D HA 0.127 4.765 4.640 -0.004 0.000 0.217 121 D C 1.548 177.860 176.300 0.020 0.000 1.050 121 D CA 0.348 54.360 54.000 0.018 0.000 0.856 121 D CB -0.153 40.656 40.800 0.016 0.000 0.922 121 D HN 0.790 nan 8.370 nan 0.000 0.518 122 G N 0.473 109.286 108.800 0.021 0.000 2.179 122 G HA2 -0.379 3.579 3.960 -0.004 0.000 0.260 122 G HA3 -0.379 3.579 3.960 -0.004 0.000 0.260 122 G C 1.194 176.105 174.900 0.018 0.000 0.977 122 G CA 0.893 46.007 45.100 0.023 0.000 0.641 122 G HN 0.699 nan 8.290 nan 0.000 0.533 123 S N -0.477 115.232 115.700 0.014 0.000 2.507 123 S HA 0.113 4.581 4.470 -0.004 0.000 0.235 123 S C 1.248 175.854 174.600 0.011 0.000 0.988 123 S CA 1.432 59.639 58.200 0.010 0.000 0.944 123 S CB 0.007 63.211 63.200 0.005 0.000 0.762 123 S HN 0.619 nan 8.310 nan 0.000 0.526 124 E N 0.637 120.846 120.200 0.014 0.000 2.558 124 E HA 0.281 4.629 4.350 -0.004 0.000 0.205 124 E C 0.621 177.234 176.600 0.022 0.000 1.006 124 E CA -0.156 56.254 56.400 0.016 0.000 0.961 124 E CB 0.431 30.140 29.700 0.016 0.000 1.044 124 E HN 0.407 nan 8.360 nan 0.000 0.465 125 S N 1.271 116.986 115.700 0.023 0.000 2.442 125 S HA -0.094 4.373 4.470 -0.004 0.000 0.236 125 S C 1.031 175.648 174.600 0.028 0.000 1.007 125 S CA 0.918 59.135 58.200 0.028 0.000 0.965 125 S CB 0.035 63.252 63.200 0.028 0.000 0.773 125 S HN 0.261 nan 8.310 nan 0.000 0.504 126 D N 0.843 121.257 120.400 0.023 0.000 2.340 126 D HA 0.082 4.720 4.640 -0.004 0.000 0.217 126 D C 1.166 177.479 176.300 0.021 0.000 1.081 126 D CA 0.331 54.344 54.000 0.022 0.000 0.842 126 D CB 0.274 41.084 40.800 0.017 0.000 0.934 126 D HN 0.606 nan 8.370 nan 0.000 0.511 127 K N -1.038 119.375 120.400 0.022 0.000 2.582 127 K HA 0.262 4.580 4.320 -0.004 0.000 0.204 127 K C -0.271 176.342 176.600 0.022 0.000 1.221 127 K CA -0.249 56.050 56.287 0.019 0.000 1.048 127 K CB 1.373 33.883 32.500 0.015 0.000 1.011 127 K HN -0.089 nan 8.250 nan 0.000 0.597 128 V N 1.322 121.253 119.914 0.027 0.000 3.012 128 V HA 0.278 4.396 4.120 -0.004 0.000 0.307 128 V C -1.687 174.431 176.094 0.041 0.000 1.166 128 V CA -0.796 61.522 62.300 0.030 0.000 0.974 128 V CB 2.210 34.050 31.823 0.029 0.000 1.040 128 V HN 0.213 nan 8.190 nan 0.000 0.428 129 D N 2.766 123.192 120.400 0.043 0.000 2.414 129 D HA 0.239 4.876 4.640 -0.004 0.000 0.242 129 D C 0.191 176.537 176.300 0.077 0.000 1.129 129 D CA 0.453 54.490 54.000 0.062 0.000 0.885 129 D CB 1.187 42.021 40.800 0.057 0.000 1.198 129 D HN 0.612 nan 8.370 nan 0.000 0.437 130 T N 1.941 116.560 114.554 0.108 0.000 2.901 130 T HA 0.296 4.644 4.350 -0.004 0.000 0.301 130 T C 0.046 174.844 174.700 0.163 0.000 1.012 130 T CA -0.252 61.920 62.100 0.120 0.000 1.135 130 T CB 0.420 69.363 68.868 0.126 0.000 0.936 130 T HN 0.137 nan 8.240 nan 0.000 0.539 131 L N 4.648 125.944 121.223 0.123 0.000 2.385 131 L HA 0.648 4.986 4.340 -0.004 0.000 0.273 131 L C -1.190 175.742 176.870 0.103 0.000 0.990 131 L CA -0.518 54.401 54.840 0.131 0.000 0.821 131 L CB 1.249 43.345 42.059 0.061 0.000 1.279 131 L HN 0.611 nan 8.230 nan 0.000 0.412 132 I N 6.030 126.683 120.570 0.139 0.000 2.336 132 I HA 0.420 4.588 4.170 -0.004 0.000 0.292 132 I C -0.534 175.519 176.117 -0.107 0.000 0.991 132 I CA -0.391 60.936 61.300 0.044 0.000 1.227 132 I CB 1.428 39.502 38.000 0.124 0.000 1.366 132 I HN 0.519 nan 8.210 nan 0.000 0.466 133 I N 6.890 127.425 120.570 -0.059 0.000 2.404 133 I HA 0.396 4.564 4.170 -0.004 0.000 0.293 133 I C -0.243 175.794 176.117 -0.132 0.000 0.992 133 I CA -0.393 60.870 61.300 -0.061 0.000 1.149 133 I CB 1.519 39.663 38.000 0.239 0.000 1.315 133 I HN 0.635 nan 8.210 nan 0.000 0.446 134 E N 4.682 124.724 120.200 -0.263 0.000 2.413 134 E HA 0.865 5.213 4.350 -0.004 0.000 0.277 134 E C -1.148 175.181 176.600 -0.452 0.000 0.958 134 E CA -1.039 55.092 56.400 -0.448 0.000 0.779 134 E CB 2.859 32.438 29.700 -0.202 0.000 1.278 134 E HN 0.695 nan 8.360 nan 0.000 0.456 135 G N 0.365 108.718 108.800 -0.745 0.000 2.576 135 G HA2 0.497 4.455 3.960 -0.004 0.000 0.290 135 G HA3 0.497 4.455 3.960 -0.004 0.000 0.290 135 G C -1.375 173.471 174.900 -0.090 0.000 1.442 135 G CA -0.635 44.309 45.100 -0.259 0.000 0.792 135 G HN 0.418 nan 8.290 nan 0.000 0.491 136 T N 0.148 114.727 114.554 0.041 0.000 2.823 136 T HA 0.584 4.932 4.350 -0.004 0.000 0.279 136 T C -0.293 174.460 174.700 0.088 0.000 0.998 136 T CA -0.388 61.756 62.100 0.073 0.000 0.994 136 T CB 1.820 70.700 68.868 0.020 0.000 0.960 136 T HN 0.470 nan 8.240 nan 0.000 0.448 137 V N 4.116 124.085 119.914 0.092 0.000 2.370 137 V HA 0.659 4.777 4.120 -0.004 0.000 0.279 137 V C 0.583 176.649 176.094 -0.048 0.000 1.029 137 V CA -0.611 61.699 62.300 0.017 0.000 0.870 137 V CB 1.083 32.919 31.823 0.022 0.000 0.984 137 V HN 1.152 nan 8.190 nan 0.000 0.451 138 T N 0.250 114.753 114.554 -0.084 0.000 2.887 138 T HA 0.629 4.977 4.350 -0.004 0.000 0.292 138 T C -0.665 173.957 174.700 -0.130 0.000 1.087 138 T CA -0.902 61.145 62.100 -0.089 0.000 1.009 138 T CB 2.066 70.909 68.868 -0.043 0.000 1.203 138 T HN 0.629 nan 8.240 nan 0.000 0.518 139 D N -0.406 119.950 120.400 -0.074 0.000 2.447 139 D HA 0.200 4.838 4.640 -0.004 0.000 0.265 139 D C 1.641 177.962 176.300 0.035 0.000 1.250 139 D CA 0.086 54.100 54.000 0.024 0.000 1.046 139 D CB -0.223 40.688 40.800 0.186 0.000 1.095 139 D HN 0.708 nan 8.370 nan 0.000 0.555 140 T N -3.333 111.263 114.554 0.070 0.000 3.007 140 T HA -0.143 4.205 4.350 -0.004 0.000 0.270 140 T C 0.974 175.692 174.700 0.030 0.000 1.107 140 T CA 1.122 63.247 62.100 0.041 0.000 1.118 140 T CB -0.542 68.354 68.868 0.047 0.000 0.889 140 T HN 0.684 nan 8.240 nan 0.000 0.506 141 E N 0.781 121.003 120.200 0.037 0.000 2.465 141 E HA 0.432 4.779 4.350 -0.004 0.000 0.195 141 E C 1.444 178.055 176.600 0.019 0.000 1.028 141 E CA 0.015 56.431 56.400 0.027 0.000 0.899 141 E CB -0.187 29.532 29.700 0.031 0.000 1.032 141 E HN 0.508 nan 8.360 nan 0.000 0.468 142 G N 1.574 110.382 108.800 0.013 0.000 2.157 142 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.248 142 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.248 142 G C -0.328 174.576 174.900 0.007 0.000 0.979 142 G CA -0.007 45.095 45.100 0.004 0.000 0.650 142 G HN 0.383 nan 8.290 nan 0.000 0.529 143 N N 0.700 119.410 118.700 0.018 0.000 2.497 143 N HA 0.482 5.220 4.740 -0.004 0.000 0.271 143 N C 0.697 176.211 175.510 0.007 0.000 1.142 143 N CA -0.078 52.986 53.050 0.022 0.000 0.965 143 N CB 0.875 39.388 38.487 0.044 0.000 1.077 143 N HN 0.636 nan 8.380 nan 0.000 0.462 144 I N -0.075 120.500 120.570 0.008 0.000 2.754 144 I HA 0.214 4.381 4.170 -0.004 0.000 0.285 144 I C -0.427 175.685 176.117 -0.009 0.000 1.166 144 I CA 0.168 61.468 61.300 -0.000 0.000 1.417 144 I CB 0.267 38.275 38.000 0.014 0.000 1.382 144 I HN 0.395 nan 8.210 nan 0.000 0.588 145 I N 4.826 125.373 120.570 -0.038 0.000 2.354 145 I HA 0.338 4.505 4.170 -0.004 0.000 0.286 145 I C 0.030 176.145 176.117 -0.004 0.000 1.007 145 I CA -0.494 60.774 61.300 -0.054 0.000 1.167 145 I CB 1.142 39.020 38.000 -0.204 0.000 1.320 145 I HN 0.736 nan 8.210 nan 0.000 0.458 146 E N 5.091 125.306 120.200 0.025 0.000 2.283 146 E HA 0.406 4.753 4.350 -0.004 0.000 0.278 146 E C 0.959 177.586 176.600 0.045 0.000 1.027 146 E CA 0.223 56.648 56.400 0.041 0.000 0.843 146 E CB 1.062 30.788 29.700 0.044 0.000 1.062 146 E HN 0.858 nan 8.360 nan 0.000 0.401 147 G N 2.583 111.414 108.800 0.051 0.000 2.159 147 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.256 147 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.256 147 G C 0.267 175.197 174.900 0.050 0.000 0.977 147 G CA 0.035 45.166 45.100 0.052 0.000 0.652 147 G HN 0.828 nan 8.290 nan 0.000 0.531 148 A N -0.046 122.799 122.820 0.041 0.000 2.511 148 A HA 0.547 4.865 4.320 -0.004 0.000 0.242 148 A C 0.659 178.272 177.584 0.050 0.000 1.069 148 A CA 0.912 52.969 52.037 0.034 0.000 0.763 148 A CB 0.330 19.331 19.000 0.001 0.000 1.001 148 A HN 0.608 nan 8.150 nan 0.000 0.498 149 K N 2.663 123.096 120.400 0.055 0.000 2.263 149 K HA 0.439 4.756 4.320 -0.004 0.000 0.282 149 K C -1.259 175.389 176.600 0.080 0.000 1.089 149 K CA -0.265 56.061 56.287 0.065 0.000 0.907 149 K CB 0.462 33.001 32.500 0.066 0.000 1.148 149 K HN 0.414 nan 8.250 nan 0.000 0.470 150 V N 5.384 125.327 119.914 0.049 0.000 2.318 150 V HA 0.179 4.296 4.120 -0.004 0.000 0.271 150 V C -0.393 175.723 176.094 0.036 0.000 1.030 150 V CA -0.621 61.686 62.300 0.011 0.000 0.844 150 V CB 1.002 32.703 31.823 -0.204 0.000 1.015 150 V HN 0.764 nan 8.190 nan 0.000 0.460 151 E N 3.857 124.150 120.200 0.155 0.000 2.134 151 E HA 0.585 4.933 4.350 -0.004 0.000 0.278 151 E C -0.782 175.933 176.600 0.191 0.000 0.959 151 E CA -0.524 56.020 56.400 0.240 0.000 0.783 151 E CB 2.315 32.295 29.700 0.467 0.000 1.095 151 E HN 0.589 nan 8.360 nan 0.000 0.399 152 V N 0.550 120.532 119.914 0.114 0.000 2.735 152 V HA 0.804 4.921 4.120 -0.004 0.000 0.310 152 V C -1.070 175.201 176.094 0.296 0.000 1.061 152 V CA -1.045 61.228 62.300 -0.044 0.000 0.913 152 V CB 0.587 32.208 31.823 -0.336 0.000 1.005 152 V HN 0.805 nan 8.190 nan 0.000 0.428 153 W N 3.712 125.005 121.300 -0.012 0.000 3.217 153 W HA 0.944 5.602 4.660 -0.004 0.000 0.323 153 W C -1.068 175.571 176.519 0.199 0.000 1.216 153 W CA -0.630 56.751 57.345 0.061 0.000 1.194 153 W CB 1.013 30.546 29.460 0.122 0.000 1.397 153 W HN 1.160 nan 8.180 nan 0.000 0.537 154 H N 0.656 119.795 119.070 0.116 0.000 2.932 154 H HA 0.792 5.345 4.556 -0.004 0.000 0.307 154 H C -1.286 173.673 175.328 -0.614 0.000 1.391 154 H CA -0.987 54.934 56.048 -0.211 0.000 1.130 154 H CB 0.669 30.255 29.762 -0.292 0.000 1.836 154 H HN 0.843 nan 8.280 nan 0.000 0.522 155 A N 1.335 123.754 122.820 -0.668 0.000 2.351 155 A HA 0.350 4.667 4.320 -0.004 0.000 0.257 155 A C 0.414 177.888 177.584 -0.183 0.000 1.087 155 A CA -0.119 51.484 52.037 -0.724 0.000 0.798 155 A CB -0.174 18.465 19.000 -0.602 0.000 1.033 155 A HN 0.955 nan 8.150 nan 0.000 0.488 156 N N -0.071 118.515 118.700 -0.189 0.000 2.332 156 N HA 0.036 4.774 4.740 -0.004 0.000 0.282 156 N C 1.060 176.552 175.510 -0.029 0.000 1.288 156 N CA 0.266 53.279 53.050 -0.063 0.000 0.949 156 N CB -0.261 38.190 38.487 -0.060 0.000 1.108 156 N HN 0.626 nan 8.380 nan 0.000 0.542 157 S N -1.401 114.295 115.700 -0.006 0.000 2.507 157 S HA -0.007 4.461 4.470 -0.004 0.000 0.235 157 S C 1.398 176.002 174.600 0.007 0.000 0.988 157 S CA 0.330 58.533 58.200 0.005 0.000 0.944 157 S CB -0.684 62.522 63.200 0.011 0.000 0.762 157 S HN 0.520 nan 8.310 nan 0.000 0.526 158 L N 0.374 121.596 121.223 -0.001 0.000 2.640 158 L HA 0.416 4.754 4.340 -0.004 0.000 0.230 158 L C 1.626 178.507 176.870 0.019 0.000 1.123 158 L CA 0.208 55.053 54.840 0.009 0.000 0.900 158 L CB -0.435 41.626 42.059 0.003 0.000 1.146 158 L HN 0.517 nan 8.230 nan 0.000 0.484 159 G N 0.880 109.684 108.800 0.005 0.000 2.137 159 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.237 159 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.237 159 G C -0.181 174.636 174.900 -0.138 0.000 1.002 159 G CA 0.015 45.130 45.100 0.025 0.000 0.702 159 G HN 0.538 nan 8.290 nan 0.000 0.515 160 N N -0.922 117.700 118.700 -0.130 0.000 2.370 160 N HA 0.677 5.415 4.740 -0.004 0.000 0.303 160 N C -0.865 174.578 175.510 -0.112 0.000 1.103 160 N CA -0.719 52.283 53.050 -0.080 0.000 0.848 160 N CB 1.134 39.611 38.487 -0.017 0.000 1.235 160 N HN 0.194 nan 8.380 nan 0.000 0.496 161 Y N 0.344 120.612 120.300 -0.052 0.000 2.387 161 Y HA 0.268 4.816 4.550 -0.004 0.000 0.336 161 Y C 0.818 176.781 175.900 0.105 0.000 1.067 161 Y CA -0.882 57.244 58.100 0.043 0.000 1.114 161 Y CB 1.390 39.912 38.460 0.103 0.000 1.208 161 Y HN 0.499 nan 8.280 nan 0.000 0.458 162 S N 2.123 117.948 115.700 0.208 0.000 2.576 162 S HA 0.138 4.606 4.470 -0.004 0.000 0.272 162 S C 0.427 175.116 174.600 0.149 0.000 1.352 162 S CA 0.219 58.483 58.200 0.106 0.000 1.021 162 S CB 0.615 63.830 63.200 0.024 0.000 0.887 162 S HN 0.977 nan 8.310 nan 0.000 0.542 163 F N 0.087 119.898 119.950 -0.231 0.000 2.531 163 F HA -0.332 4.193 4.527 -0.002 0.000 0.698 163 F C 0.756 176.266 175.800 -0.484 0.000 0.488 163 F CA 1.942 59.666 58.000 -0.460 0.000 0.830 163 F CB -1.742 36.844 39.000 -0.689 0.000 1.678 163 F HN 0.573 nan 8.300 nan 0.000 0.267 164 F N 0.958 120.914 119.950 0.009 0.000 2.163 164 F HA 0.060 4.585 4.527 -0.005 0.000 0.297 164 F C 1.354 177.097 175.800 -0.095 0.000 1.094 164 F CA 1.329 59.291 58.000 -0.064 0.000 1.290 164 F CB -0.486 38.527 39.000 0.023 0.000 1.017 164 F HN 0.045 nan 8.300 nan 0.000 0.483 165 D N 0.771 121.235 120.400 0.105 0.000 2.422 165 D HA 0.077 4.715 4.640 -0.004 0.000 0.227 165 D C 0.659 176.924 176.300 -0.058 0.000 1.190 165 D CA 0.072 54.085 54.000 0.022 0.000 0.905 165 D CB 0.505 41.333 40.800 0.046 0.000 1.034 165 D HN 0.089 nan 8.370 nan 0.000 0.507 166 K N 1.015 121.351 120.400 -0.107 0.000 2.515 166 K HA -0.083 4.235 4.320 -0.004 0.000 0.196 166 K C 1.857 178.400 176.600 -0.095 0.000 1.038 166 K CA 0.701 56.901 56.287 -0.146 0.000 0.967 166 K CB 0.190 32.585 32.500 -0.176 0.000 0.780 166 K HN 0.400 nan 8.250 nan 0.000 0.483 167 S N 0.193 115.856 115.700 -0.062 0.000 2.453 167 S HA -0.089 4.378 4.470 -0.004 0.000 0.231 167 S C 0.775 175.353 174.600 -0.038 0.000 1.005 167 S CA 0.206 58.379 58.200 -0.044 0.000 0.949 167 S CB -0.005 63.177 63.200 -0.030 0.000 0.774 167 S HN 0.212 nan 8.310 nan 0.000 0.510 168 Q N 2.330 122.107 119.800 -0.038 0.000 2.306 168 Q HA 0.370 4.708 4.340 -0.004 0.000 0.241 168 Q C 0.101 176.079 176.000 -0.037 0.000 0.948 168 Q CA -0.304 55.481 55.803 -0.030 0.000 0.886 168 Q CB 1.059 29.784 28.738 -0.022 0.000 1.227 168 Q HN 0.599 nan 8.270 nan 0.000 0.457 169 S N 1.268 116.956 115.700 -0.021 0.000 2.568 169 S HA 0.014 4.482 4.470 -0.004 0.000 0.282 169 S C -0.184 174.404 174.600 -0.020 0.000 1.338 169 S CA -0.870 57.322 58.200 -0.013 0.000 1.045 169 S CB 0.435 63.639 63.200 0.008 0.000 0.873 169 S HN 0.401 nan 8.310 nan 0.000 0.516 170 D N 1.350 121.734 120.400 -0.027 0.000 2.533 170 D HA 0.006 4.644 4.640 -0.004 0.000 0.236 170 D C 0.341 176.668 176.300 0.045 0.000 1.137 170 D CA 0.442 54.397 54.000 -0.075 0.000 0.867 170 D CB -0.321 40.452 40.800 -0.045 0.000 1.170 170 D HN 0.637 nan 8.370 nan 0.000 0.474 171 F N -0.640 119.304 119.950 -0.011 0.000 3.006 171 F HA -0.283 4.242 4.527 -0.003 0.000 0.289 171 F C 0.883 176.660 175.800 -0.039 0.000 0.772 171 F CA 0.235 58.210 58.000 -0.042 0.000 1.162 171 F CB -2.172 36.790 39.000 -0.062 0.000 1.382 171 F HN 0.342 nan 8.300 nan 0.000 0.406 172 N N 1.219 119.968 118.700 0.082 0.000 2.412 172 N HA 0.271 5.009 4.740 -0.004 0.000 0.258 172 N C 0.753 176.252 175.510 -0.017 0.000 1.236 172 N CA 0.880 53.946 53.050 0.026 0.000 0.882 172 N CB 0.225 38.710 38.487 -0.004 0.000 1.066 172 N HN 0.333 nan 8.380 nan 0.000 0.465 173 L N 0.446 121.622 121.223 -0.079 0.000 3.843 173 L HA -0.330 4.007 4.340 -0.004 0.000 0.411 173 L C -0.468 176.329 176.870 -0.121 0.000 1.205 173 L CA 0.639 55.333 54.840 -0.243 0.000 0.945 173 L CB -1.613 40.140 42.059 -0.510 0.000 1.929 173 L HN 0.630 nan 8.230 nan 0.000 0.934 174 R N 0.583 121.101 120.500 0.031 0.000 2.514 174 R HA 0.748 5.085 4.340 -0.004 0.000 0.296 174 R C -0.395 175.941 176.300 0.060 0.000 1.012 174 R CA -0.946 55.228 56.100 0.124 0.000 0.897 174 R CB 2.025 32.460 30.300 0.225 0.000 1.184 174 R HN 0.010 nan 8.270 nan 0.000 0.440 175 R N 0.992 121.519 120.500 0.045 0.000 2.707 175 R HA 0.461 4.798 4.340 -0.004 0.000 0.272 175 R C -1.021 175.288 176.300 0.016 0.000 1.011 175 R CA -0.827 55.267 56.100 -0.010 0.000 0.893 175 R CB 2.476 32.760 30.300 -0.027 0.000 1.233 175 R HN 0.482 nan 8.270 nan 0.000 0.464 176 T N 2.490 117.038 114.554 -0.011 0.000 2.779 176 T HA 0.614 4.962 4.350 -0.004 0.000 0.280 176 T C 0.180 174.889 174.700 0.015 0.000 0.987 176 T CA -0.432 61.681 62.100 0.021 0.000 0.966 176 T CB 0.876 69.753 68.868 0.015 0.000 0.933 176 T HN 0.303 nan 8.240 nan 0.000 0.442 177 I N 3.940 124.527 120.570 0.028 0.000 2.389 177 I HA 0.396 4.564 4.170 -0.004 0.000 0.288 177 I C -0.460 175.699 176.117 0.070 0.000 0.999 177 I CA -0.886 60.447 61.300 0.055 0.000 1.129 177 I CB 1.609 39.663 38.000 0.090 0.000 1.288 177 I HN 0.339 nan 8.210 nan 0.000 0.444 178 L N 5.548 126.817 121.223 0.078 0.000 2.292 178 L HA 0.351 4.689 4.340 -0.004 0.000 0.284 178 L C 0.759 177.693 176.870 0.107 0.000 1.065 178 L CA -0.643 54.244 54.840 0.079 0.000 0.806 178 L CB 1.195 43.292 42.059 0.063 0.000 1.175 178 L HN 0.645 nan 8.230 nan 0.000 0.431 179 T N -1.550 113.071 114.554 0.111 0.000 2.932 179 T HA 0.151 4.499 4.350 -0.004 0.000 0.312 179 T C -0.062 174.700 174.700 0.105 0.000 1.071 179 T CA -0.987 61.196 62.100 0.137 0.000 1.128 179 T CB 0.804 69.749 68.868 0.128 0.000 0.984 179 T HN 0.642 nan 8.240 nan 0.000 0.549 180 D N 1.241 121.707 120.400 0.109 0.000 2.478 180 D HA 0.072 4.709 4.640 -0.004 0.000 0.274 180 D C 1.474 177.813 176.300 0.065 0.000 1.234 180 D CA -0.865 53.185 54.000 0.084 0.000 1.069 180 D CB -0.122 40.730 40.800 0.087 0.000 1.113 180 D HN 0.295 nan 8.370 nan 0.000 0.571 181 V N -0.196 119.750 119.914 0.053 0.000 2.688 181 V HA -0.202 3.916 4.120 -0.004 0.000 0.256 181 V C 0.804 176.922 176.094 0.040 0.000 1.084 181 V CA 1.914 64.240 62.300 0.043 0.000 1.103 181 V CB -1.114 30.731 31.823 0.036 0.000 0.688 181 V HN 0.485 nan 8.190 nan 0.000 0.480 182 N N -0.145 118.581 118.700 0.044 0.000 2.270 182 N HA 0.319 5.057 4.740 -0.004 0.000 0.198 182 N C 1.104 176.640 175.510 0.043 0.000 1.117 182 N CA 0.570 53.643 53.050 0.039 0.000 0.845 182 N CB 0.717 39.224 38.487 0.035 0.000 0.980 182 N HN 0.517 nan 8.380 nan 0.000 0.486 183 G N 0.776 109.609 108.800 0.054 0.000 2.148 183 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.254 183 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.254 183 G C -0.101 174.860 174.900 0.102 0.000 0.981 183 G CA 0.090 45.228 45.100 0.062 0.000 0.670 183 G HN 0.120 nan 8.290 nan 0.000 0.528 184 K N -0.111 120.351 120.400 0.104 0.000 2.130 184 K HA 0.583 4.901 4.320 -0.004 0.000 0.268 184 K C -0.061 176.657 176.600 0.196 0.000 0.983 184 K CA -0.625 55.728 56.287 0.110 0.000 0.893 184 K CB 1.415 33.949 32.500 0.056 0.000 1.066 184 K HN 0.548 nan 8.250 nan 0.000 0.450 185 Y N -1.758 118.605 120.300 0.104 0.000 2.485 185 Y HA 0.710 5.258 4.550 -0.003 0.000 0.345 185 Y C -0.823 175.150 175.900 0.121 0.000 0.998 185 Y CA -1.234 56.934 58.100 0.114 0.000 1.059 185 Y CB 1.382 39.915 38.460 0.123 0.000 1.234 185 Y HN 0.090 nan 8.280 nan 0.000 0.461 186 V N 2.759 122.723 119.914 0.083 0.000 2.623 186 V HA 0.809 4.927 4.120 -0.004 0.000 0.304 186 V C -0.645 175.413 176.094 -0.060 0.000 1.054 186 V CA -0.719 61.582 62.300 0.003 0.000 0.882 186 V CB 1.338 33.279 31.823 0.196 0.000 1.002 186 V HN 1.116 nan 8.190 nan 0.000 0.424 187 A N 4.726 127.527 122.820 -0.032 0.000 2.303 187 A HA 0.857 5.175 4.320 -0.004 0.000 0.320 187 A C -1.069 176.438 177.584 -0.128 0.000 1.192 187 A CA -0.522 51.438 52.037 -0.127 0.000 0.821 187 A CB 1.194 20.232 19.000 0.063 0.000 1.188 187 A HN 0.894 nan 8.150 nan 0.000 0.492 188 L N 3.170 124.242 121.223 -0.251 0.000 2.257 188 L HA 0.748 5.085 4.340 -0.004 0.000 0.290 188 L C 0.225 177.081 176.870 -0.022 0.000 1.044 188 L CA 0.789 55.587 54.840 -0.070 0.000 0.810 188 L CB 1.068 43.152 42.059 0.042 0.000 1.193 188 L HN 0.838 nan 8.230 nan 0.000 0.425 189 T N 1.984 116.561 114.554 0.039 0.000 2.606 189 T HA 0.691 5.039 4.350 -0.004 0.000 0.289 189 T C -0.815 173.942 174.700 0.096 0.000 1.113 189 T CA 0.310 62.467 62.100 0.094 0.000 1.106 189 T CB 1.085 70.080 68.868 0.211 0.000 1.611 189 T HN 0.736 nan 8.240 nan 0.000 0.471 190 T N 0.446 115.081 114.554 0.135 0.000 2.916 190 T HA 0.644 4.991 4.350 -0.004 0.000 0.292 190 T C -0.228 174.486 174.700 0.023 0.000 1.055 190 T CA -0.972 61.182 62.100 0.089 0.000 1.009 190 T CB 1.133 70.055 68.868 0.090 0.000 1.118 190 T HN 0.451 nan 8.240 nan 0.000 0.497 191 M N 3.642 123.243 119.600 0.001 0.000 2.307 191 M HA 0.230 4.708 4.480 -0.004 0.000 0.346 191 M C -2.087 174.159 176.300 -0.089 0.000 1.552 191 M CA -2.330 52.938 55.300 -0.054 0.000 1.116 191 M CB -0.126 32.469 32.600 -0.008 0.000 1.889 191 M HN 0.533 nan 8.290 nan 0.000 0.460 192 P HA 0.182 nan 4.420 nan 0.000 0.275 192 P C -0.533 176.716 177.300 -0.085 0.000 1.228 192 P CA -0.343 62.659 63.100 -0.164 0.000 0.786 192 P CB 1.368 32.870 31.700 -0.330 0.000 0.927 193 V N 2.433 122.329 119.914 -0.030 0.000 2.630 193 V HA 0.618 4.736 4.120 -0.004 0.000 0.305 193 V C 0.768 176.905 176.094 0.070 0.000 1.046 193 V CA -0.354 61.955 62.300 0.015 0.000 0.934 193 V CB 1.508 33.350 31.823 0.032 0.000 1.003 193 V HN 0.802 nan 8.190 nan 0.000 0.451 194 G N 4.152 112.984 108.800 0.053 0.000 2.667 194 G HA2 0.412 4.370 3.960 -0.004 0.000 0.250 194 G HA3 0.412 4.370 3.960 -0.004 0.000 0.250 194 G C -1.099 173.867 174.900 0.111 0.000 1.212 194 G CA 0.401 45.512 45.100 0.018 0.000 0.874 194 G HN 1.201 nan 8.290 nan 0.000 0.561 195 Y N -2.944 117.370 120.300 0.023 0.000 2.609 195 Y HA 0.696 5.243 4.550 -0.004 0.000 0.336 195 Y C 0.176 176.034 175.900 -0.071 0.000 1.129 195 Y CA -1.198 56.901 58.100 -0.001 0.000 1.040 195 Y CB 0.690 39.185 38.460 0.057 0.000 1.310 195 Y HN 0.827 nan 8.280 nan 0.000 0.460 196 G N -0.022 108.821 108.800 0.072 0.000 2.511 196 G HA2 0.473 4.431 3.960 -0.004 0.000 0.316 196 G HA3 0.473 4.431 3.960 -0.004 0.000 0.316 196 G C -0.862 174.041 174.900 0.006 0.000 1.210 196 G CA -0.914 44.135 45.100 -0.085 0.000 0.969 196 G HN 0.975 nan 8.290 nan 0.000 0.492 197 C N 0.433 119.624 119.300 -0.182 0.000 2.700 197 C HA 0.256 4.713 4.460 -0.004 0.000 0.397 197 C C -1.713 173.255 174.990 -0.037 0.000 1.301 197 C CA -0.491 58.461 59.018 -0.110 0.000 2.219 197 C CB 0.268 27.881 27.740 -0.211 0.000 2.699 197 C HN 0.452 nan 8.230 nan 0.000 0.669 198 P HA 0.090 nan 4.420 nan 0.000 0.262 198 P C -1.741 175.555 177.300 -0.006 0.000 1.199 198 P CA -0.547 62.553 63.100 0.000 0.000 0.763 198 P CB 0.030 31.733 31.700 0.006 0.000 0.790 199 P HA -0.123 nan 4.420 nan 0.000 0.221 199 P C 0.626 177.929 177.300 0.006 0.000 1.150 199 P CA 1.448 64.545 63.100 -0.006 0.000 0.800 199 P CB 0.357 32.055 31.700 -0.003 0.000 0.787 200 E N -0.108 120.097 120.200 0.009 0.000 2.463 200 E HA 0.201 4.549 4.350 -0.004 0.000 0.193 200 E C 1.254 177.866 176.600 0.021 0.000 1.041 200 E CA -0.028 56.381 56.400 0.016 0.000 0.879 200 E CB -0.091 29.616 29.700 0.012 0.000 0.997 200 E HN 0.204 nan 8.360 nan 0.000 0.478 201 G N 0.569 109.381 108.800 0.020 0.000 2.557 201 G HA2 0.203 4.160 3.960 -0.004 0.000 0.292 201 G HA3 0.203 4.160 3.960 -0.004 0.000 0.292 201 G C 1.149 176.078 174.900 0.049 0.000 1.237 201 G CA 0.206 45.320 45.100 0.023 0.000 0.978 201 G HN 0.099 nan 8.290 nan 0.000 0.498 202 T N -2.884 111.694 114.554 0.039 0.000 2.857 202 T HA -0.116 4.232 4.350 -0.004 0.000 0.266 202 T C 2.188 177.023 174.700 0.225 0.000 1.048 202 T CA 2.023 64.175 62.100 0.087 0.000 1.139 202 T CB -0.583 68.188 68.868 -0.161 0.000 0.874 202 T HN 0.328 nan 8.240 nan 0.000 0.455 203 T N 1.696 116.341 114.554 0.150 0.000 2.708 203 T HA -0.104 4.244 4.350 -0.004 0.000 0.266 203 T C 2.061 176.839 174.700 0.130 0.000 1.037 203 T CA 1.516 63.726 62.100 0.185 0.000 1.146 203 T CB -0.456 68.509 68.868 0.161 0.000 0.865 203 T HN 0.329 nan 8.240 nan 0.000 0.435 204 Q N 1.182 121.019 119.800 0.061 0.000 2.170 204 Q HA 0.086 4.423 4.340 -0.004 0.000 0.203 204 Q C 2.289 178.319 176.000 0.050 0.000 0.976 204 Q CA 1.551 57.365 55.803 0.018 0.000 0.858 204 Q CB -0.723 28.005 28.738 -0.016 0.000 0.907 204 Q HN 0.522 nan 8.270 nan 0.000 0.433 205 A N 0.013 122.887 122.820 0.091 0.000 1.908 205 A HA -0.173 4.144 4.320 -0.004 0.000 0.218 205 A C 1.967 179.590 177.584 0.064 0.000 1.181 205 A CA 1.630 53.724 52.037 0.095 0.000 0.627 205 A CB -0.820 18.271 19.000 0.152 0.000 0.818 205 A HN 0.468 nan 8.150 nan 0.000 0.445 206 L N -0.385 120.884 121.223 0.077 0.000 2.072 206 L HA 0.007 4.345 4.340 -0.004 0.000 0.205 206 L C 2.240 179.109 176.870 -0.002 0.000 1.079 206 L CA 1.468 56.284 54.840 -0.040 0.000 0.752 206 L CB -0.526 41.457 42.059 -0.127 0.000 0.906 206 L HN 0.383 nan 8.230 nan 0.000 0.436 207 L N -0.108 121.139 121.223 0.040 0.000 2.079 207 L HA -0.250 4.087 4.340 -0.004 0.000 0.210 207 L C 2.327 179.207 176.870 0.018 0.000 1.081 207 L CA 1.230 56.090 54.840 0.034 0.000 0.752 207 L CB -0.929 41.147 42.059 0.028 0.000 0.896 207 L HN 0.374 nan 8.230 nan 0.000 0.433 208 N N 0.110 118.820 118.700 0.016 0.000 2.104 208 N HA -0.173 4.564 4.740 -0.004 0.000 0.190 208 N C 1.725 177.242 175.510 0.011 0.000 1.024 208 N CA 1.139 54.199 53.050 0.016 0.000 0.853 208 N CB -0.219 38.279 38.487 0.019 0.000 1.008 208 N HN 0.251 nan 8.380 nan 0.000 0.424 209 K N 0.718 121.118 120.400 -0.001 0.000 2.209 209 K HA 0.028 4.345 4.320 -0.004 0.000 0.204 209 K C 1.694 178.290 176.600 -0.007 0.000 1.048 209 K CA 0.441 56.722 56.287 -0.010 0.000 0.940 209 K CB -0.181 32.299 32.500 -0.035 0.000 0.729 209 K HN 0.314 nan 8.250 nan 0.000 0.451 210 L N -0.057 121.166 121.223 -0.000 0.000 2.591 210 L HA 0.105 4.442 4.340 -0.004 0.000 0.228 210 L C 0.934 177.817 176.870 0.022 0.000 1.133 210 L CA 0.269 55.115 54.840 0.009 0.000 0.880 210 L CB -0.305 41.764 42.059 0.016 0.000 1.033 210 L HN 0.292 nan 8.230 nan 0.000 0.450 211 G N 1.215 110.029 108.800 0.023 0.000 2.198 211 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.260 211 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.260 211 G C 0.235 175.163 174.900 0.046 0.000 1.025 211 G CA 0.106 45.227 45.100 0.035 0.000 0.769 211 G HN 0.404 nan 8.290 nan 0.000 0.507 212 R N -0.354 120.167 120.500 0.034 0.000 2.664 212 R HA 0.550 4.888 4.340 -0.004 0.000 0.286 212 R C 0.636 176.938 176.300 0.003 0.000 0.967 212 R CA -0.659 55.448 56.100 0.012 0.000 0.933 212 R CB 0.891 31.190 30.300 -0.003 0.000 1.146 212 R HN 0.652 nan 8.270 nan 0.000 0.468 213 H N -1.099 117.981 119.070 0.016 0.000 2.603 213 H HA 0.347 4.900 4.556 -0.004 0.000 0.370 213 H C 0.623 175.848 175.328 -0.171 0.000 1.225 213 H CA -0.565 55.442 56.048 -0.068 0.000 1.410 213 H CB 0.899 30.629 29.762 -0.054 0.000 1.495 213 H HN 0.725 nan 8.280 nan 0.000 0.602 214 G N 1.293 109.966 108.800 -0.212 0.000 4.044 214 G HA2 0.128 4.086 3.960 -0.004 0.000 0.297 214 G HA3 0.128 4.086 3.960 -0.004 0.000 0.297 214 G C -0.727 173.632 174.900 -0.902 0.000 1.101 214 G CA -0.619 44.018 45.100 -0.772 0.000 0.884 214 G HN 0.705 nan 8.290 nan 0.000 0.538 215 N N 0.449 118.958 118.700 -0.318 0.000 2.456 215 N HA 0.576 5.314 4.740 -0.004 0.000 0.296 215 N C -0.149 175.194 175.510 -0.279 0.000 1.102 215 N CA -0.566 52.187 53.050 -0.496 0.000 0.924 215 N CB 1.453 39.244 38.487 -1.159 0.000 1.186 215 N HN 0.040 nan 8.380 nan 0.000 0.492 216 R N 1.605 121.896 120.500 -0.348 0.000 2.589 216 R HA 0.475 4.813 4.340 -0.004 0.000 0.293 216 R C -2.494 173.683 176.300 -0.205 0.000 0.963 216 R CA -1.811 54.138 56.100 -0.251 0.000 0.905 216 R CB 1.491 31.573 30.300 -0.363 0.000 1.144 216 R HN 0.418 nan 8.270 nan 0.000 0.459 217 P HA -0.030 nan 4.420 nan 0.000 0.272 217 P C -0.345 176.980 177.300 0.041 0.000 1.240 217 P CA -0.292 62.813 63.100 0.009 0.000 0.791 217 P CB 0.580 32.258 31.700 -0.036 0.000 0.978 218 S N 1.307 117.016 115.700 0.014 0.000 2.558 218 S HA 0.145 4.613 4.470 -0.004 0.000 0.291 218 S C 0.318 174.897 174.600 -0.036 0.000 1.306 218 S CA 0.102 58.280 58.200 -0.037 0.000 1.056 218 S CB -0.625 62.547 63.200 -0.047 0.000 0.836 218 S HN 0.804 nan 8.310 nan 0.000 0.504 219 H N -1.364 117.573 119.070 -0.221 0.000 3.037 219 H HA 0.610 5.163 4.556 -0.004 0.000 0.336 219 H C -2.016 172.969 175.328 -0.572 0.000 1.323 219 H CA -1.077 54.720 56.048 -0.419 0.000 1.159 219 H CB 0.724 30.220 29.762 -0.443 0.000 1.882 219 H HN 0.520 nan 8.280 nan 0.000 0.535 220 V N 2.385 121.780 119.914 -0.866 0.000 2.540 220 V HA 0.230 4.347 4.120 -0.004 0.000 0.302 220 V C 0.014 175.681 176.094 -0.713 0.000 1.035 220 V CA -0.704 61.107 62.300 -0.815 0.000 0.873 220 V CB 1.517 32.713 31.823 -1.045 0.000 0.992 220 V HN 0.719 nan 8.190 nan 0.000 0.428 221 H N 3.434 122.105 119.070 -0.666 0.000 2.511 221 H HA 0.479 5.033 4.556 -0.004 0.000 0.346 221 H C -1.425 173.405 175.328 -0.829 0.000 1.128 221 H CA 0.138 55.616 56.048 -0.950 0.000 1.342 221 H CB 1.432 29.848 29.762 -2.244 0.000 1.470 221 H HN 0.535 nan 8.280 nan 0.000 0.546 222 Y N 1.143 121.136 120.300 -0.512 0.000 2.421 222 Y HA 0.217 4.764 4.550 -0.005 0.000 0.339 222 Y C -0.757 175.129 175.900 -0.025 0.000 0.996 222 Y CA -0.740 57.267 58.100 -0.154 0.000 1.046 222 Y CB 1.154 39.623 38.460 0.014 0.000 1.226 222 Y HN 0.381 nan 8.280 nan 0.000 0.445 223 F N 2.570 122.773 119.950 0.421 0.000 2.436 223 F HA 0.683 5.210 4.527 -0.000 0.000 0.340 223 F C -0.374 175.555 175.800 0.215 0.000 1.113 223 F CA -1.435 56.729 58.000 0.273 0.000 1.022 223 F CB 1.457 40.557 39.000 0.166 0.000 1.128 223 F HN 0.039 nan 8.300 nan 0.000 0.466 224 V N 2.606 122.740 119.914 0.368 0.000 2.531 224 V HA 0.724 4.842 4.120 -0.004 0.000 0.301 224 V C -0.634 175.549 176.094 0.149 0.000 1.034 224 V CA -0.737 61.695 62.300 0.220 0.000 0.865 224 V CB 1.718 33.643 31.823 0.170 0.000 0.995 224 V HN 0.813 nan 8.190 nan 0.000 0.424 225 S N 2.799 118.562 115.700 0.105 0.000 2.564 225 S HA 1.003 5.470 4.470 -0.004 0.000 0.274 225 S C -0.738 173.907 174.600 0.074 0.000 1.124 225 S CA -0.317 57.930 58.200 0.079 0.000 0.869 225 S CB 2.469 65.695 63.200 0.043 0.000 1.105 225 S HN 1.840 nan 8.310 nan 0.000 0.472 226 A N 1.161 124.046 122.820 0.108 0.000 2.594 226 A HA 0.804 5.121 4.320 -0.004 0.000 0.296 226 A C -3.408 174.298 177.584 0.203 0.000 1.061 226 A CA -1.371 50.747 52.037 0.135 0.000 0.689 226 A CB 0.558 19.616 19.000 0.097 0.000 1.280 226 A HN 0.591 nan 8.150 nan 0.000 0.406 227 P HA 0.348 nan 4.420 nan 0.000 0.264 227 P C 1.117 178.494 177.300 0.129 0.000 1.193 227 P CA 2.182 65.350 63.100 0.114 0.000 0.763 227 P CB 0.667 32.415 31.700 0.081 0.000 0.810 228 G N 1.194 109.996 108.800 0.003 0.000 2.176 228 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.253 228 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.253 228 G C -0.319 174.325 174.900 -0.426 0.000 0.979 228 G CA -0.277 44.702 45.100 -0.201 0.000 0.641 228 G HN 0.472 nan 8.290 nan 0.000 0.530 229 Y N 0.132 120.438 120.300 0.010 0.000 2.524 229 Y HA 0.691 5.240 4.550 -0.002 0.000 0.344 229 Y C 1.011 176.917 175.900 0.011 0.000 1.012 229 Y CA -1.205 56.903 58.100 0.013 0.000 1.068 229 Y CB 1.062 39.534 38.460 0.020 0.000 1.249 229 Y HN 0.053 nan 8.280 nan 0.000 0.468 230 R N 1.754 122.355 120.500 0.169 0.000 2.401 230 R HA 0.129 4.467 4.340 -0.004 0.000 0.299 230 R C -0.229 176.135 176.300 0.108 0.000 1.064 230 R CA -0.509 55.651 56.100 0.100 0.000 1.000 230 R CB 0.552 30.900 30.300 0.079 0.000 0.973 230 R HN 0.520 nan 8.270 nan 0.000 0.438 231 K N 2.715 123.157 120.400 0.071 0.000 2.436 231 K HA 0.033 4.351 4.320 -0.004 0.000 0.275 231 K C -0.699 175.958 176.600 0.095 0.000 0.999 231 K CA -0.198 56.129 56.287 0.066 0.000 0.980 231 K CB 0.461 32.963 32.500 0.003 0.000 0.919 231 K HN 0.272 nan 8.250 nan 0.000 0.484 232 L N 3.381 124.689 121.223 0.142 0.000 2.341 232 L HA 0.383 4.720 4.340 -0.004 0.000 0.278 232 L C -1.135 175.908 176.870 0.288 0.000 1.005 232 L CA 0.115 55.059 54.840 0.174 0.000 0.818 232 L CB 2.112 44.258 42.059 0.144 0.000 1.259 232 L HN 0.593 nan 8.230 nan 0.000 0.418 233 T N 3.800 118.522 114.554 0.279 0.000 2.772 233 T HA 0.645 4.992 4.350 -0.004 0.000 0.288 233 T C -0.294 174.524 174.700 0.197 0.000 0.994 233 T CA -0.246 62.058 62.100 0.340 0.000 0.951 233 T CB 1.066 70.154 68.868 0.367 0.000 0.933 233 T HN 0.796 nan 8.240 nan 0.000 0.447 234 T N 2.162 116.810 114.554 0.158 0.000 2.645 234 T HA 0.676 5.024 4.350 -0.004 0.000 0.300 234 T C -1.977 172.723 174.700 -0.001 0.000 1.210 234 T CA -0.664 61.492 62.100 0.093 0.000 1.034 234 T CB 1.761 70.711 68.868 0.136 0.000 1.537 234 T HN 0.774 nan 8.240 nan 0.000 0.492 235 Q N 0.299 120.043 119.800 -0.094 0.000 2.590 235 Q HA 0.676 5.014 4.340 -0.004 0.000 0.295 235 Q C -1.768 173.985 176.000 -0.411 0.000 0.973 235 Q CA -1.066 54.567 55.803 -0.284 0.000 0.768 235 Q CB 1.470 29.974 28.738 -0.390 0.000 1.479 235 Q HN 0.631 nan 8.270 nan 0.000 0.419 236 F N -0.403 119.211 119.950 -0.559 0.000 2.522 236 F HA 0.691 5.216 4.527 -0.004 0.000 0.324 236 F C -0.850 174.774 175.800 -0.292 0.000 1.077 236 F CA -0.912 56.772 58.000 -0.528 0.000 0.944 236 F CB 1.454 39.969 39.000 -0.808 0.000 1.175 236 F HN 0.458 nan 8.300 nan 0.000 0.468 237 N N 1.821 120.546 118.700 0.042 0.000 2.483 237 N HA 0.572 5.310 4.740 -0.004 0.000 0.285 237 N C -1.201 174.380 175.510 0.118 0.000 1.210 237 N CA -0.535 52.517 53.050 0.003 0.000 0.931 237 N CB 2.429 40.822 38.487 -0.156 0.000 1.220 237 N HN 0.600 nan 8.380 nan 0.000 0.542 238 I N 0.967 121.570 120.570 0.055 0.000 2.378 238 I HA 0.123 4.291 4.170 -0.004 0.000 0.291 238 I C 0.302 176.420 176.117 0.000 0.000 0.992 238 I CA -0.760 60.570 61.300 0.051 0.000 1.154 238 I CB 1.674 39.712 38.000 0.063 0.000 1.315 238 I HN 0.382 nan 8.210 nan 0.000 0.448 239 E N 4.115 124.319 120.200 0.006 0.000 2.452 239 E HA 0.273 4.621 4.350 -0.004 0.000 0.261 239 E C 0.949 177.556 176.600 0.013 0.000 0.987 239 E CA 1.447 57.859 56.400 0.019 0.000 0.926 239 E CB 0.526 30.247 29.700 0.036 0.000 0.934 239 E HN 0.787 nan 8.360 nan 0.000 0.452 240 G N 3.962 112.772 108.800 0.017 0.000 2.218 240 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.216 240 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.216 240 G C -0.012 174.881 174.900 -0.011 0.000 0.994 240 G CA 0.002 45.105 45.100 0.006 0.000 0.637 240 G HN 0.671 nan 8.290 nan 0.000 0.505 241 D N 0.906 121.294 120.400 -0.019 0.000 2.350 241 D HA 0.233 4.871 4.640 -0.004 0.000 0.249 241 D C 1.361 177.620 176.300 -0.067 0.000 1.119 241 D CA 0.157 54.139 54.000 -0.030 0.000 0.886 241 D CB 1.033 41.822 40.800 -0.019 0.000 1.195 241 D HN 0.376 nan 8.370 nan 0.000 0.437 242 E N 2.830 122.951 120.200 -0.132 0.000 2.147 242 E HA -0.270 4.077 4.350 -0.004 0.000 0.199 242 E C 0.373 176.712 176.600 -0.435 0.000 1.005 242 E CA 1.488 57.693 56.400 -0.325 0.000 0.810 242 E CB 0.027 29.429 29.700 -0.497 0.000 0.736 242 E HN 0.587 nan 8.360 nan 0.000 0.460 243 Y N -0.309 119.948 120.300 -0.073 0.000 2.571 243 Y HA 0.110 4.658 4.550 -0.004 0.000 0.275 243 Y C 1.326 177.168 175.900 -0.096 0.000 1.179 243 Y CA -0.334 57.718 58.100 -0.080 0.000 1.242 243 Y CB 0.272 38.664 38.460 -0.113 0.000 1.126 243 Y HN 0.119 nan 8.280 nan 0.000 0.524 244 L N -0.621 120.577 121.223 -0.042 0.000 2.021 244 L HA -0.197 4.141 4.340 -0.004 0.000 0.215 244 L C 0.847 177.458 176.870 -0.432 0.000 1.074 244 L CA 2.184 56.870 54.840 -0.256 0.000 0.760 244 L CB -0.315 41.576 42.059 -0.279 0.000 0.889 244 L HN 0.367 nan 8.230 nan 0.000 0.433 245 W N -1.557 119.764 121.300 0.035 0.000 2.926 245 W HA 0.260 4.917 4.660 -0.004 0.000 0.419 245 W C 0.492 177.055 176.519 0.073 0.000 0.993 245 W CA -0.393 56.977 57.345 0.041 0.000 2.025 245 W CB 0.373 29.852 29.460 0.031 0.000 1.152 245 W HN 0.094 nan 8.180 nan 0.000 0.659 246 D N 0.245 120.783 120.400 0.230 0.000 2.940 246 D HA -0.024 4.614 4.640 -0.004 0.000 0.366 246 D C -0.745 175.708 176.300 0.255 0.000 1.446 246 D CA -0.105 54.065 54.000 0.284 0.000 0.780 246 D CB -0.143 40.866 40.800 0.349 0.000 1.206 246 D HN -0.206 nan 8.370 nan 0.000 0.454 247 D N 0.092 120.501 120.400 0.016 0.000 2.383 247 D HA -0.051 4.587 4.640 -0.004 0.000 0.252 247 D C 1.348 177.380 176.300 -0.447 0.000 1.166 247 D CA -0.320 53.593 54.000 -0.145 0.000 0.879 247 D CB 0.296 40.937 40.800 -0.265 0.000 1.164 247 D HN 0.304 nan 8.370 nan 0.000 0.462 248 F N 2.922 122.573 119.950 -0.499 0.000 2.451 248 F HA 0.081 4.606 4.527 -0.004 0.000 0.299 248 F C 1.244 176.515 175.800 -0.883 0.000 1.101 248 F CA 0.727 58.293 58.000 -0.723 0.000 1.436 248 F CB 0.197 38.906 39.000 -0.485 0.000 1.074 248 F HN 0.298 nan 8.300 nan 0.000 0.553 249 A N -0.467 121.565 122.820 -1.313 0.000 2.430 249 A HA 0.334 4.652 4.320 -0.004 0.000 0.243 249 A C 0.424 177.711 177.584 -0.495 0.000 1.254 249 A CA -0.292 51.166 52.037 -0.964 0.000 0.914 249 A CB -1.129 17.390 19.000 -0.802 0.000 0.998 249 A HN 0.476 nan 8.150 nan 0.000 0.515 250 F N -2.860 116.910 119.950 -0.301 0.000 3.091 250 F HA -0.324 4.201 4.527 -0.004 0.000 0.288 250 F C 1.458 176.988 175.800 -0.448 0.000 0.907 250 F CA 0.431 58.217 58.000 -0.357 0.000 1.028 250 F CB -1.933 36.809 39.000 -0.429 0.000 1.022 250 F HN 0.308 nan 8.300 nan 0.000 0.665 251 A N -1.683 120.994 122.820 -0.238 0.000 2.147 251 A HA 0.199 4.516 4.320 -0.004 0.000 0.211 251 A C 1.243 178.726 177.584 -0.169 0.000 1.160 251 A CA 0.819 52.750 52.037 -0.177 0.000 0.781 251 A CB -0.074 18.795 19.000 -0.218 0.000 0.842 251 A HN 0.291 nan 8.150 nan 0.000 0.475 252 T N 1.651 116.063 114.554 -0.236 0.000 2.916 252 T HA 0.416 4.764 4.350 -0.004 0.000 0.303 252 T C 0.049 174.669 174.700 -0.134 0.000 1.025 252 T CA 0.342 62.241 62.100 -0.335 0.000 1.142 252 T CB 0.386 68.825 68.868 -0.716 0.000 0.947 252 T HN 0.416 nan 8.240 nan 0.000 0.544 253 R N 1.505 121.968 120.500 -0.061 0.000 2.698 253 R HA 0.280 4.618 4.340 -0.004 0.000 0.275 253 R C -1.288 175.165 176.300 0.255 0.000 1.001 253 R CA -1.111 55.094 56.100 0.175 0.000 0.896 253 R CB 1.461 31.841 30.300 0.133 0.000 1.218 253 R HN 0.534 nan 8.270 nan 0.000 0.462 254 D N 0.552 121.170 120.400 0.364 0.000 2.488 254 D HA 0.145 4.783 4.640 -0.004 0.000 0.238 254 D C 1.350 177.756 176.300 0.176 0.000 1.138 254 D CA 1.896 56.061 54.000 0.276 0.000 0.873 254 D CB 0.949 41.865 40.800 0.194 0.000 1.183 254 D HN 0.804 nan 8.370 nan 0.000 0.458 255 G N 1.649 110.543 108.800 0.158 0.000 2.232 255 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.226 255 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.226 255 G C 0.713 175.716 174.900 0.171 0.000 0.996 255 G CA -0.001 45.176 45.100 0.130 0.000 0.626 255 G HN 0.481 nan 8.290 nan 0.000 0.509 256 L N 1.076 122.399 121.223 0.166 0.000 3.014 256 L HA 0.418 4.755 4.340 -0.004 0.000 0.263 256 L C 0.157 177.091 176.870 0.106 0.000 1.207 256 L CA -0.228 54.721 54.840 0.182 0.000 1.017 256 L CB 1.237 43.355 42.059 0.099 0.000 1.360 256 L HN 0.067 nan 8.230 nan 0.000 0.560 257 V N 0.808 120.785 119.914 0.104 0.000 2.370 257 V HA 0.654 4.772 4.120 -0.004 0.000 0.283 257 V C 0.386 176.519 176.094 0.064 0.000 1.023 257 V CA -0.489 61.846 62.300 0.058 0.000 0.857 257 V CB 1.435 33.299 31.823 0.069 0.000 0.985 257 V HN 0.246 nan 8.190 nan 0.000 0.443 258 A N 3.547 126.374 122.820 0.012 0.000 2.340 258 A HA 0.814 5.131 4.320 -0.004 0.000 0.331 258 A C 0.067 177.614 177.584 -0.061 0.000 1.140 258 A CA -0.510 51.479 52.037 -0.080 0.000 0.801 258 A CB 1.215 19.986 19.000 -0.380 0.000 1.234 258 A HN 0.682 nan 8.150 nan 0.000 0.469 259 T N 1.979 116.502 114.554 -0.051 0.000 2.767 259 T HA 0.537 4.885 4.350 -0.004 0.000 0.288 259 T C 0.262 174.936 174.700 -0.044 0.000 0.963 259 T CA 0.172 62.256 62.100 -0.028 0.000 1.019 259 T CB 1.140 70.005 68.868 -0.004 0.000 0.923 259 T HN 0.994 nan 8.240 nan 0.000 0.468 260 A N 3.705 126.506 122.820 -0.032 0.000 2.350 260 A HA 0.540 4.858 4.320 -0.004 0.000 0.293 260 A C 0.948 178.528 177.584 -0.006 0.000 1.231 260 A CA -0.703 51.322 52.037 -0.021 0.000 0.883 260 A CB -0.270 18.724 19.000 -0.009 0.000 1.133 260 A HN 0.839 nan 8.150 nan 0.000 0.533 261 T N 0.367 114.929 114.554 0.012 0.000 2.913 261 T HA 0.432 4.779 4.350 -0.004 0.000 0.287 261 T C -0.423 174.245 174.700 -0.053 0.000 1.008 261 T CA -0.692 61.400 62.100 -0.013 0.000 1.067 261 T CB 1.043 69.907 68.868 -0.007 0.000 0.996 261 T HN 0.516 nan 8.240 nan 0.000 0.513 262 D N 1.519 121.863 120.400 -0.092 0.000 2.193 262 D HA 0.417 5.054 4.640 -0.004 0.000 0.244 262 D C -0.704 175.453 176.300 -0.238 0.000 1.064 262 D CA -0.299 53.614 54.000 -0.145 0.000 0.845 262 D CB 2.049 42.792 40.800 -0.095 0.000 1.148 262 D HN 0.377 nan 8.370 nan 0.000 0.464 263 V N 2.657 122.311 119.914 -0.433 0.000 2.313 263 V HA 0.175 4.293 4.120 -0.004 0.000 0.278 263 V C 1.199 177.070 176.094 -0.371 0.000 1.017 263 V CA -0.383 61.595 62.300 -0.537 0.000 0.823 263 V CB 1.248 32.413 31.823 -1.097 0.000 1.010 263 V HN 0.701 nan 8.190 nan 0.000 0.443 264 T N -0.738 113.704 114.554 -0.186 0.000 2.985 264 T HA 0.105 4.453 4.350 -0.004 0.000 0.254 264 T C 0.453 175.126 174.700 -0.045 0.000 1.021 264 T CA -0.125 61.922 62.100 -0.089 0.000 0.957 264 T CB -0.008 68.822 68.868 -0.063 0.000 1.047 264 T HN 0.533 nan 8.240 nan 0.000 0.511 265 D N 2.175 122.542 120.400 -0.055 0.000 2.472 265 D HA 0.040 4.678 4.640 -0.004 0.000 0.248 265 D C 1.226 177.536 176.300 0.017 0.000 1.174 265 D CA 0.192 54.180 54.000 -0.020 0.000 0.883 265 D CB 0.710 41.493 40.800 -0.029 0.000 1.149 265 D HN 0.298 nan 8.370 nan 0.000 0.488 266 E N 2.804 123.016 120.200 0.020 0.000 2.085 266 E HA -0.264 4.083 4.350 -0.004 0.000 0.194 266 E C 1.841 178.466 176.600 0.042 0.000 0.994 266 E CA 1.200 57.621 56.400 0.034 0.000 0.801 266 E CB -0.076 29.638 29.700 0.023 0.000 0.743 266 E HN 0.656 nan 8.360 nan 0.000 0.453 267 A N 1.394 124.233 122.820 0.030 0.000 1.873 267 A HA -0.234 4.084 4.320 -0.004 0.000 0.215 267 A C 2.088 179.701 177.584 0.048 0.000 1.186 267 A CA 1.734 53.789 52.037 0.030 0.000 0.616 267 A CB -0.383 18.627 19.000 0.017 0.000 0.823 267 A HN 0.147 nan 8.150 nan 0.000 0.442 268 E N 0.236 120.472 120.200 0.060 0.000 2.106 268 E HA -0.105 4.242 4.350 -0.004 0.000 0.192 268 E C 1.685 178.396 176.600 0.186 0.000 0.984 268 E CA 1.240 57.701 56.400 0.103 0.000 0.806 268 E CB -0.399 29.351 29.700 0.084 0.000 0.750 268 E HN 0.631 nan 8.360 nan 0.000 0.458 269 I N 0.391 121.086 120.570 0.208 0.000 2.226 269 I HA -0.293 3.875 4.170 -0.004 0.000 0.245 269 I C 2.369 178.554 176.117 0.114 0.000 1.100 269 I CA 1.100 62.553 61.300 0.254 0.000 1.374 269 I CB -0.432 37.698 38.000 0.216 0.000 1.057 269 I HN 0.206 nan 8.210 nan 0.000 0.413 270 A N 0.567 123.432 122.820 0.075 0.000 1.883 270 A HA -0.254 4.064 4.320 -0.004 0.000 0.217 270 A C 2.439 180.036 177.584 0.021 0.000 1.186 270 A CA 1.675 53.735 52.037 0.038 0.000 0.624 270 A CB -0.676 18.342 19.000 0.029 0.000 0.822 270 A HN 0.302 nan 8.150 nan 0.000 0.444 271 R N -0.959 119.559 120.500 0.031 0.000 2.105 271 R HA -0.103 4.234 4.340 -0.004 0.000 0.239 271 R C 1.759 178.055 176.300 -0.007 0.000 1.135 271 R CA 1.219 57.328 56.100 0.015 0.000 0.967 271 R CB -0.106 30.213 30.300 0.031 0.000 0.861 271 R HN 0.303 nan 8.270 nan 0.000 0.442 272 R N 0.603 121.098 120.500 -0.010 0.000 2.313 272 R HA 0.014 4.352 4.340 -0.004 0.000 0.199 272 R C -0.118 176.127 176.300 -0.093 0.000 0.958 272 R CA 0.280 56.332 56.100 -0.079 0.000 1.047 272 R CB -0.096 30.078 30.300 -0.211 0.000 0.955 272 R HN 0.336 nan 8.270 nan 0.000 0.481 273 E N 0.682 120.850 120.200 -0.053 0.000 2.389 273 E HA -0.206 4.141 4.350 -0.004 0.000 0.243 273 E C -0.656 175.920 176.600 -0.040 0.000 1.154 273 E CA 0.353 56.727 56.400 -0.043 0.000 0.723 273 E CB -1.632 28.035 29.700 -0.055 0.000 1.261 273 E HN 0.264 nan 8.360 nan 0.000 0.390 274 L N -0.086 121.116 121.223 -0.036 0.000 2.271 274 L HA 0.416 4.753 4.340 -0.004 0.000 0.265 274 L C 1.469 178.358 176.870 0.032 0.000 1.013 274 L CA -0.471 54.358 54.840 -0.018 0.000 0.820 274 L CB 0.768 42.782 42.059 -0.074 0.000 1.352 274 L HN 0.087 nan 8.230 nan 0.000 0.443 275 D N -1.096 119.334 120.400 0.050 0.000 2.489 275 D HA 0.048 4.686 4.640 -0.004 0.000 0.231 275 D C -0.097 176.247 176.300 0.074 0.000 1.114 275 D CA 0.008 54.040 54.000 0.054 0.000 0.842 275 D CB 0.913 41.735 40.800 0.038 0.000 1.133 275 D HN 0.546 nan 8.370 nan 0.000 0.506 276 K N 0.509 120.972 120.400 0.104 0.000 2.400 276 K HA 0.643 4.960 4.320 -0.004 0.000 0.246 276 K C -3.160 173.550 176.600 0.183 0.000 0.995 276 K CA -1.956 54.398 56.287 0.112 0.000 0.840 276 K CB 1.593 34.146 32.500 0.089 0.000 1.293 276 K HN -0.372 nan 8.250 nan 0.000 0.445 277 P HA -0.022 nan 4.420 nan 0.000 0.266 277 P C -1.156 176.259 177.300 0.192 0.000 1.193 277 P CA 0.167 63.322 63.100 0.092 0.000 0.770 277 P CB 0.120 31.825 31.700 0.007 0.000 0.836 278 F N -0.694 119.279 119.950 0.037 0.000 2.675 278 F HA 0.699 5.224 4.527 -0.004 0.000 0.324 278 F C -0.586 175.246 175.800 0.054 0.000 1.106 278 F CA -1.365 56.663 58.000 0.047 0.000 0.970 278 F CB 1.210 40.247 39.000 0.062 0.000 1.385 278 F HN -0.124 nan 8.300 nan 0.000 0.489 279 K N 0.768 121.287 120.400 0.197 0.000 2.123 279 K HA 0.299 4.616 4.320 -0.004 0.000 0.259 279 K C -1.459 175.293 176.600 0.253 0.000 0.960 279 K CA -0.517 55.831 56.287 0.101 0.000 0.872 279 K CB 1.348 33.896 32.500 0.079 0.000 1.079 279 K HN 0.824 nan 8.250 nan 0.000 0.440 280 H N 2.550 121.648 119.070 0.048 0.000 2.689 280 H HA 0.443 4.996 4.556 -0.004 0.000 0.346 280 H C -1.186 174.146 175.328 0.006 0.000 1.037 280 H CA -0.589 55.517 56.048 0.097 0.000 1.234 280 H CB 0.946 30.765 29.762 0.096 0.000 1.572 280 H HN 0.484 nan 8.280 nan 0.000 0.524 281 I N 3.929 124.267 120.570 -0.387 0.000 2.465 281 I HA 0.125 4.293 4.170 -0.004 0.000 0.291 281 I C -0.033 175.867 176.117 -0.361 0.000 1.014 281 I CA -0.566 60.546 61.300 -0.313 0.000 1.093 281 I CB 2.206 39.947 38.000 -0.431 0.000 1.267 281 I HN 0.475 nan 8.210 nan 0.000 0.431 282 T N 6.158 120.638 114.554 -0.124 0.000 2.744 282 T HA 0.384 4.732 4.350 -0.004 0.000 0.291 282 T C -0.795 173.915 174.700 0.018 0.000 0.957 282 T CA -0.105 61.980 62.100 -0.026 0.000 1.002 282 T CB 0.481 69.389 68.868 0.067 0.000 0.919 282 T HN 0.268 nan 8.240 nan 0.000 0.468 283 F N 4.869 124.755 119.950 -0.107 0.000 2.771 283 F HA 0.392 4.917 4.527 -0.004 0.000 0.365 283 F C -0.417 175.435 175.800 0.087 0.000 1.169 283 F CA -1.179 56.796 58.000 -0.042 0.000 1.093 283 F CB 0.641 39.632 39.000 -0.016 0.000 1.363 283 F HN 0.370 nan 8.300 nan 0.000 0.496 284 N N 3.564 122.084 118.700 -0.300 0.000 2.513 284 N HA 0.459 5.197 4.740 -0.004 0.000 0.274 284 N C -1.013 174.194 175.510 -0.505 0.000 1.189 284 N CA -0.209 52.691 53.050 -0.251 0.000 0.975 284 N CB 2.274 40.671 38.487 -0.150 0.000 1.157 284 N HN 0.267 nan 8.380 nan 0.000 0.465 285 V N 0.704 120.454 119.914 -0.273 0.000 2.588 285 V HA 0.268 4.385 4.120 -0.004 0.000 0.304 285 V C -0.015 175.988 176.094 -0.152 0.000 1.042 285 V CA -0.782 61.352 62.300 -0.278 0.000 0.877 285 V CB 1.883 33.603 31.823 -0.171 0.000 0.996 285 V HN 0.632 nan 8.190 nan 0.000 0.425 286 E N 4.825 124.944 120.200 -0.135 0.000 2.145 286 E HA 0.604 4.952 4.350 -0.004 0.000 0.270 286 E C -1.482 175.089 176.600 -0.048 0.000 0.906 286 E CA -0.565 55.787 56.400 -0.081 0.000 0.761 286 E CB 1.350 31.015 29.700 -0.059 0.000 1.116 286 E HN 0.613 nan 8.360 nan 0.000 0.408 287 L N 3.772 124.961 121.223 -0.057 0.000 2.334 287 L HA 0.469 4.807 4.340 -0.004 0.000 0.275 287 L C -0.345 176.613 176.870 0.146 0.000 1.036 287 L CA -1.197 53.649 54.840 0.010 0.000 0.807 287 L CB 1.770 43.766 42.059 -0.105 0.000 1.231 287 L HN 0.365 nan 8.230 nan 0.000 0.438 288 V N 1.921 121.948 119.914 0.190 0.000 2.509 288 V HA 0.178 4.295 4.120 -0.004 0.000 0.284 288 V C 0.108 176.344 176.094 0.236 0.000 1.047 288 V CA -0.917 61.492 62.300 0.181 0.000 0.952 288 V CB 1.477 33.357 31.823 0.095 0.000 0.988 288 V HN 0.751 nan 8.190 nan 0.000 0.469 289 K N 3.340 123.809 120.400 0.115 0.000 2.382 289 K HA 0.243 4.561 4.320 -0.004 0.000 0.275 289 K C -0.154 176.384 176.600 -0.102 0.000 1.009 289 K CA -0.191 56.005 56.287 -0.152 0.000 0.970 289 K CB 0.767 33.142 32.500 -0.210 0.000 0.934 289 K HN 0.625 nan 8.250 nan 0.000 0.479 290 E N 1.089 121.193 120.200 -0.159 0.000 2.299 290 E HA 0.139 4.487 4.350 -0.004 0.000 0.272 290 E C -0.613 175.939 176.600 -0.081 0.000 1.043 290 E CA -0.358 55.991 56.400 -0.084 0.000 0.895 290 E CB 0.994 30.645 29.700 -0.082 0.000 1.011 290 E HN 0.653 nan 8.360 nan 0.000 0.432 291 A N 3.155 125.946 122.820 -0.048 0.000 2.330 291 A HA 0.233 4.550 4.320 -0.004 0.000 0.329 291 A C 0.781 178.347 177.584 -0.031 0.000 1.135 291 A CA -0.637 51.376 52.037 -0.040 0.000 0.817 291 A CB 1.322 20.305 19.000 -0.028 0.000 1.269 291 A HN 0.687 nan 8.150 nan 0.000 0.469 292 E N 1.145 121.328 120.200 -0.028 0.000 2.118 292 E HA -0.166 4.182 4.350 -0.004 0.000 0.195 292 E C 1.844 178.433 176.600 -0.017 0.000 0.992 292 E CA 2.295 58.682 56.400 -0.022 0.000 0.804 292 E CB -0.186 29.502 29.700 -0.020 0.000 0.741 292 E HN 0.762 nan 8.360 nan 0.000 0.458 293 A N 0.176 122.987 122.820 -0.016 0.000 2.119 293 A HA 0.245 4.563 4.320 -0.004 0.000 0.217 293 A C 1.293 178.870 177.584 -0.012 0.000 1.153 293 A CA 0.772 52.801 52.037 -0.013 0.000 0.692 293 A CB -0.560 18.434 19.000 -0.011 0.000 0.799 293 A HN 0.306 nan 8.150 nan 0.000 0.458 294 A N 1.193 124.005 122.820 -0.012 0.000 2.450 294 A HA 0.507 4.825 4.320 -0.004 0.000 0.255 294 A C -2.091 175.488 177.584 -0.009 0.000 1.096 294 A CA -1.095 50.937 52.037 -0.009 0.000 0.778 294 A CB -0.424 18.571 19.000 -0.007 0.000 1.031 294 A HN 0.276 nan 8.150 nan 0.000 0.494 295 P HA 0.098 nan 4.420 nan 0.000 0.268 295 P C 0.260 177.557 177.300 -0.006 0.000 1.208 295 P CA -0.123 62.972 63.100 -0.009 0.000 0.777 295 P CB 0.494 32.187 31.700 -0.010 0.000 0.875 296 S N 0.592 116.287 115.700 -0.008 0.000 2.560 296 S HA 0.116 4.584 4.470 -0.004 0.000 0.284 296 S C 1.077 175.676 174.600 -0.001 0.000 1.327 296 S CA 0.176 58.371 58.200 -0.007 0.000 1.055 296 S CB -0.249 62.944 63.200 -0.012 0.000 0.868 296 S HN 0.503 nan 8.310 nan 0.000 0.506 297 S N 2.580 118.283 115.700 0.005 0.000 2.554 297 S HA 0.321 4.789 4.470 -0.004 0.000 0.226 297 S C -0.078 174.527 174.600 0.009 0.000 0.980 297 S CA -0.573 57.637 58.200 0.016 0.000 0.939 297 S CB -0.055 63.165 63.200 0.034 0.000 0.832 297 S HN 0.756 nan 8.310 nan 0.000 0.486 298 E N 1.045 121.236 120.200 -0.014 0.000 2.191 298 E HA 0.556 4.904 4.350 -0.004 0.000 0.278 298 E C -1.383 175.194 176.600 -0.038 0.000 0.972 298 E CA -0.771 55.603 56.400 -0.044 0.000 0.804 298 E CB 2.093 31.756 29.700 -0.061 0.000 1.110 298 E HN 0.088 nan 8.360 nan 0.000 0.394 299 V N 3.360 123.243 119.914 -0.050 0.000 2.407 299 V HA 0.120 4.238 4.120 -0.004 0.000 0.291 299 V C -0.331 175.737 176.094 -0.043 0.000 1.018 299 V CA -0.776 61.509 62.300 -0.024 0.000 0.842 299 V CB 1.451 33.283 31.823 0.014 0.000 0.996 299 V HN 0.655 nan 8.190 nan 0.000 0.426 300 E N 4.589 124.770 120.200 -0.031 0.000 2.344 300 E HA 0.497 4.845 4.350 -0.004 0.000 0.270 300 E C -0.074 176.523 176.600 -0.006 0.000 1.021 300 E CA -0.084 56.300 56.400 -0.027 0.000 0.887 300 E CB 1.073 30.762 29.700 -0.019 0.000 0.997 300 E HN 0.494 nan 8.360 nan 0.000 0.429 301 R N 2.272 122.771 120.500 -0.001 0.000 2.604 301 R HA 0.170 4.507 4.340 -0.004 0.000 0.261 301 R C -1.246 175.072 176.300 0.029 0.000 1.080 301 R CA -0.816 55.298 56.100 0.023 0.000 0.917 301 R CB 1.396 31.721 30.300 0.041 0.000 1.252 301 R HN 0.472 nan 8.270 nan 0.000 0.456 302 R N 3.276 123.798 120.500 0.037 0.000 2.421 302 R HA 0.187 4.525 4.340 -0.004 0.000 0.305 302 R C -0.762 175.574 176.300 0.061 0.000 1.039 302 R CA 0.442 56.566 56.100 0.041 0.000 1.003 302 R CB 0.525 30.848 30.300 0.039 0.000 0.959 302 R HN 0.483 nan 8.270 nan 0.000 0.427 303 R N 2.660 123.196 120.500 0.060 0.000 2.686 303 R HA 0.405 4.742 4.340 -0.004 0.000 0.283 303 R C -0.739 175.564 176.300 0.005 0.000 0.978 303 R CA -0.834 55.317 56.100 0.084 0.000 0.897 303 R CB 2.101 32.513 30.300 0.186 0.000 1.192 303 R HN 0.716 nan 8.270 nan 0.000 0.457 304 A N 1.417 124.202 122.820 -0.058 0.000 2.507 304 A HA 0.353 4.670 4.320 -0.004 0.000 0.235 304 A C -0.053 177.309 177.584 -0.370 0.000 1.070 304 A CA 0.166 52.049 52.037 -0.256 0.000 0.768 304 A CB 0.206 18.910 19.000 -0.494 0.000 1.011 304 A HN 0.754 nan 8.150 nan 0.000 0.502 305 S N -0.225 115.244 115.700 -0.384 0.000 2.556 305 S HA 0.894 5.362 4.470 -0.004 0.000 0.271 305 S C -0.547 173.884 174.600 -0.281 0.000 1.135 305 S CA -0.036 57.989 58.200 -0.292 0.000 0.858 305 S CB 1.654 64.784 63.200 -0.116 0.000 1.114 305 S HN 2.407 nan 8.310 nan 0.000 0.468 306 A N 0.000 122.750 122.820 -0.117 0.000 2.254 306 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 306 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 306 A CB 0.000 18.844 19.000 -0.260 0.000 0.831 306 A HN 0.000 nan 8.150 nan 0.000 0.486