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 3b7d_1_D DATA FIRST_RESID 3 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDKGEc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.520 175.510 0.017 0.000 1.280 3 N CA 0.000 53.060 53.050 0.017 0.000 0.885 3 N CB 0.000 38.499 38.487 0.021 0.000 1.341 4 K N 0.208 120.618 120.400 0.016 0.000 2.375 4 K HA 0.930 5.250 4.320 0.000 0.000 0.249 4 K C 0.221 176.837 176.600 0.027 0.000 0.942 4 K CA -0.354 55.941 56.287 0.013 0.000 0.806 4 K CB 1.051 33.548 32.500 -0.005 0.000 1.227 4 K HN 0.782 nan 8.250 nan 0.000 0.430 5 T N 2.103 116.678 114.554 0.035 0.000 2.817 5 T HA 0.239 4.590 4.350 0.000 0.000 0.295 5 T C 0.322 175.046 174.700 0.040 0.000 0.958 5 T CA -0.252 61.885 62.100 0.063 0.000 1.157 5 T CB 0.324 69.222 68.868 0.051 0.000 0.898 5 T HN 0.409 nan 8.240 nan 0.000 0.536 6 V N 5.402 125.347 119.914 0.052 0.000 2.479 6 V HA 0.060 4.180 4.120 0.000 0.000 0.281 6 V C 0.565 176.673 176.094 0.023 0.000 1.031 6 V CA -0.398 61.864 62.300 -0.064 0.000 1.038 6 V CB 0.789 32.392 31.823 -0.367 0.000 0.981 6 V HN 0.656 nan 8.190 nan 0.000 0.478 7 V N 6.930 126.832 119.914 -0.020 0.000 2.405 7 V HA 0.164 4.284 4.120 0.000 0.000 0.264 7 V C 0.185 176.275 176.094 -0.008 0.000 1.048 7 V CA -0.208 62.095 62.300 0.005 0.000 0.966 7 V CB 1.221 33.036 31.823 -0.012 0.000 1.015 7 V HN 0.608 nan 8.190 nan 0.000 0.477 8 V N 4.530 124.467 119.914 0.039 0.000 2.350 8 V HA 0.300 4.420 4.120 0.000 0.000 0.276 8 V C 0.510 176.590 176.094 -0.023 0.000 1.028 8 V CA -0.213 62.095 62.300 0.014 0.000 0.860 8 V CB 1.573 33.443 31.823 0.077 0.000 0.990 8 V HN 0.900 nan 8.190 nan 0.000 0.453 9 T N 3.985 118.508 114.554 -0.053 0.000 2.845 9 T HA 0.567 4.917 4.350 0.000 0.000 0.288 9 T C -0.157 174.487 174.700 -0.094 0.000 0.980 9 T CA 0.143 62.199 62.100 -0.072 0.000 1.071 9 T CB 1.151 69.979 68.868 -0.067 0.000 0.941 9 T HN 0.920 nan 8.240 nan 0.000 0.487 10 T N 3.550 118.026 114.554 -0.130 0.000 2.754 10 T HA 0.674 5.024 4.350 0.000 0.000 0.296 10 T C -1.682 172.900 174.700 -0.198 0.000 1.205 10 T CA -0.691 61.315 62.100 -0.157 0.000 1.009 10 T CB 1.192 69.960 68.868 -0.167 0.000 1.368 10 T HN 0.667 nan 8.240 nan 0.000 0.509 11 I N 1.588 122.024 120.570 -0.223 0.000 2.647 11 I HA 0.530 4.700 4.170 0.000 0.000 0.295 11 I C -0.941 175.060 176.117 -0.193 0.000 1.078 11 I CA -1.265 59.881 61.300 -0.257 0.000 1.048 11 I CB 1.666 39.397 38.000 -0.448 0.000 1.239 11 I HN 0.584 nan 8.210 nan 0.000 0.421 12 L N 6.288 127.421 121.223 -0.151 0.000 2.536 12 L HA 0.224 4.564 4.340 0.000 0.000 0.282 12 L C -0.592 176.243 176.870 -0.058 0.000 1.174 12 L CA 0.414 55.202 54.840 -0.087 0.000 0.989 12 L CB -0.335 41.692 42.059 -0.053 0.000 1.311 12 L HN 0.500 nan 8.230 nan 0.000 0.455 13 E N 1.792 121.974 120.200 -0.030 0.000 2.274 13 E HA 0.291 4.641 4.350 0.000 0.000 0.269 13 E C -1.006 175.633 176.600 0.065 0.000 0.891 13 E CA -0.405 56.020 56.400 0.041 0.000 0.784 13 E CB 1.493 31.228 29.700 0.058 0.000 1.225 13 E HN 0.299 nan 8.360 nan 0.000 0.412 14 S N 5.544 121.225 115.700 -0.031 0.000 2.565 14 S HA 0.282 4.752 4.470 0.000 0.000 0.276 14 S C -1.944 172.213 174.600 -0.739 0.000 1.326 14 S CA -0.927 57.109 58.200 -0.272 0.000 1.045 14 S CB 0.963 64.094 63.200 -0.115 0.000 0.918 14 S HN 0.505 nan 8.310 nan 0.000 0.505 15 P HA 0.231 nan 4.420 nan 0.000 0.254 15 P C -0.219 176.598 177.300 -0.805 0.000 1.620 15 P CA -0.112 62.405 63.100 -0.971 0.000 1.050 15 P CB -0.134 30.894 31.700 -1.119 0.000 1.539 16 Y N -0.247 119.809 120.300 -0.407 0.000 2.176 16 Y HA 0.037 4.587 4.550 -0.000 0.000 0.291 16 Y C 1.343 177.082 175.900 -0.269 0.000 1.122 16 Y CA 0.835 58.794 58.100 -0.236 0.000 1.128 16 Y CB -0.158 38.240 38.460 -0.103 0.000 1.005 16 Y HN -0.258 nan 8.280 nan 0.000 0.509 17 V N 1.445 121.325 119.914 -0.058 0.000 2.569 17 V HA 0.384 4.504 4.120 0.000 0.000 0.301 17 V C -0.605 175.445 176.094 -0.072 0.000 1.044 17 V CA -0.869 61.370 62.300 -0.101 0.000 0.874 17 V CB 1.635 33.384 31.823 -0.123 0.000 1.002 17 V HN 0.127 nan 8.190 nan 0.000 0.424 18 M N 4.638 124.213 119.600 -0.042 0.000 2.550 18 M HA 0.636 5.116 4.480 0.000 0.000 0.292 18 M C -0.971 175.367 176.300 0.063 0.000 1.221 18 M CA -0.764 54.536 55.300 0.001 0.000 0.873 18 M CB 2.505 35.090 32.600 -0.026 0.000 1.727 18 M HN 0.350 nan 8.290 nan 0.000 0.459 19 M N 2.079 121.691 119.600 0.020 0.000 2.188 19 M HA 0.305 4.785 4.480 0.000 0.000 0.354 19 M C -0.175 176.150 176.300 0.042 0.000 1.342 19 M CA 0.138 55.399 55.300 -0.066 0.000 1.117 19 M CB -0.075 32.346 32.600 -0.299 0.000 1.670 19 M HN 0.530 nan 8.290 nan 0.000 0.466 20 K N 2.107 122.546 120.400 0.066 0.000 2.380 20 K HA 0.090 4.410 4.320 0.000 0.000 0.267 20 K C 1.452 178.152 176.600 0.167 0.000 0.990 20 K CA 0.313 56.669 56.287 0.114 0.000 0.946 20 K CB 0.437 32.989 32.500 0.086 0.000 0.937 20 K HN 0.714 nan 8.250 nan 0.000 0.491 21 K N 2.046 122.514 120.400 0.113 0.000 2.089 21 K HA -0.194 4.126 4.320 0.000 0.000 0.210 21 K C 1.003 177.627 176.600 0.040 0.000 1.048 21 K CA 2.344 58.682 56.287 0.085 0.000 0.926 21 K CB -0.914 31.619 32.500 0.055 0.000 0.714 21 K HN 0.860 nan 8.250 nan 0.000 0.448 22 N N 0.158 118.865 118.700 0.012 0.000 2.610 22 N HA -0.008 4.732 4.740 0.000 0.000 0.309 22 N C 0.765 176.217 175.510 -0.095 0.000 1.536 22 N CA 0.153 53.161 53.050 -0.070 0.000 0.954 22 N CB -0.551 37.910 38.487 -0.044 0.000 1.310 22 N HN 0.729 nan 8.380 nan 0.000 0.502 23 H N 0.197 119.238 119.070 -0.048 0.000 2.456 23 H HA 0.013 4.569 4.556 0.000 0.000 0.296 23 H C 0.275 175.553 175.328 -0.084 0.000 1.079 23 H CA 0.867 56.860 56.048 -0.091 0.000 1.322 23 H CB 0.145 29.829 29.762 -0.130 0.000 1.388 23 H HN 0.196 nan 8.280 nan 0.000 0.538 24 E N 1.165 121.043 120.200 -0.538 0.000 2.160 24 E HA -0.141 4.209 4.350 0.000 0.000 0.195 24 E C 2.289 178.810 176.600 -0.133 0.000 0.991 24 E CA 1.115 57.333 56.400 -0.305 0.000 0.810 24 E CB -0.232 29.275 29.700 -0.321 0.000 0.742 24 E HN 0.660 nan 8.360 nan 0.000 0.466 25 M N 0.298 119.828 119.600 -0.117 0.000 2.288 25 M HA 0.049 4.529 4.480 0.000 0.000 0.266 25 M C 1.142 177.415 176.300 -0.046 0.000 1.072 25 M CA 0.623 55.883 55.300 -0.067 0.000 1.132 25 M CB -0.024 32.542 32.600 -0.057 0.000 1.386 25 M HN -0.069 nan 8.290 nan 0.000 0.432 26 L N 0.476 121.673 121.223 -0.044 0.000 2.416 26 L HA 0.298 4.638 4.340 0.000 0.000 0.262 26 L C 0.321 177.167 176.870 -0.041 0.000 1.093 26 L CA -0.598 54.220 54.840 -0.036 0.000 0.801 26 L CB 0.634 42.672 42.059 -0.035 0.000 1.191 26 L HN 0.044 nan 8.230 nan 0.000 0.459 27 E N 0.187 120.363 120.200 -0.039 0.000 2.320 27 E HA 0.518 4.868 4.350 0.000 0.000 0.264 27 E C 0.234 176.811 176.600 -0.037 0.000 0.923 27 E CA 0.045 56.425 56.400 -0.034 0.000 0.796 27 E CB 1.828 31.516 29.700 -0.020 0.000 1.262 27 E HN 0.726 nan 8.360 nan 0.000 0.428 28 G N 2.467 111.257 108.800 -0.017 0.000 2.583 28 G HA2 -0.379 3.581 3.960 0.000 0.000 0.292 28 G HA3 -0.379 3.581 3.960 0.000 0.000 0.292 28 G C 0.689 175.622 174.900 0.055 0.000 1.203 28 G CA 0.531 45.641 45.100 0.017 0.000 0.987 28 G HN 0.541 nan 8.290 nan 0.000 0.554 29 N N 1.549 120.284 118.700 0.058 0.000 2.459 29 N HA 0.019 4.759 4.740 0.000 0.000 0.181 29 N C 1.870 177.446 175.510 0.111 0.000 1.046 29 N CA 1.272 54.408 53.050 0.143 0.000 0.904 29 N CB -0.130 38.363 38.487 0.011 0.000 0.964 29 N HN 0.575 nan 8.380 nan 0.000 0.444 30 E N 0.663 120.870 120.200 0.012 0.000 2.418 30 E HA -0.033 4.318 4.350 0.000 0.000 0.197 30 E C 1.490 178.047 176.600 -0.072 0.000 1.026 30 E CA 0.219 56.616 56.400 -0.006 0.000 0.862 30 E CB -0.000 29.692 29.700 -0.012 0.000 0.799 30 E HN 0.420 nan 8.360 nan 0.000 0.518 31 R N -0.309 120.048 120.500 -0.238 0.000 2.189 31 R HA -0.054 4.286 4.340 0.000 0.000 0.223 31 R C 0.230 176.227 176.300 -0.505 0.000 1.092 31 R CA 0.752 56.580 56.100 -0.453 0.000 0.989 31 R CB 0.063 29.877 30.300 -0.810 0.000 0.876 31 R HN 0.113 nan 8.270 nan 0.000 0.457 32 Y N 0.148 120.460 120.300 0.020 0.000 2.549 32 Y HA 0.335 4.885 4.550 0.000 0.000 0.339 32 Y C 0.068 175.976 175.900 0.015 0.000 1.053 32 Y CA -1.453 56.644 58.100 -0.004 0.000 1.105 32 Y CB 1.369 39.817 38.460 -0.019 0.000 1.258 32 Y HN -0.023 nan 8.280 nan 0.000 0.478 33 E N 0.021 120.310 120.200 0.147 0.000 2.413 33 E HA 0.805 5.155 4.350 0.000 0.000 0.277 33 E C -0.714 175.753 176.600 -0.221 0.000 0.958 33 E CA -1.137 55.305 56.400 0.069 0.000 0.779 33 E CB 2.558 32.372 29.700 0.190 0.000 1.278 33 E HN 0.947 nan 8.360 nan 0.000 0.456 34 G N 0.167 108.608 108.800 -0.600 0.000 2.359 34 G HA2 -0.139 3.821 3.960 0.000 0.000 0.303 34 G HA3 -0.139 3.821 3.960 0.000 0.000 0.303 34 G C -0.519 173.677 174.900 -1.173 0.000 1.293 34 G CA -0.304 43.890 45.100 -1.509 0.000 0.964 34 G HN 0.625 nan 8.290 nan 0.000 0.531 35 Y N -0.043 119.428 120.300 -1.381 0.000 2.053 35 Y HA -0.188 4.363 4.550 0.000 0.000 0.277 35 Y C 3.077 178.876 175.900 -0.170 0.000 1.159 35 Y CA 3.294 61.077 58.100 -0.527 0.000 1.125 35 Y CB -0.476 37.860 38.460 -0.207 0.000 0.969 35 Y HN 0.561 nan 8.280 nan 0.000 0.492 36 C N -1.026 118.333 119.300 0.097 0.000 2.446 36 C HA -0.076 4.384 4.460 0.000 0.000 0.279 36 C C 2.754 177.694 174.990 -0.084 0.000 1.366 36 C CA 0.771 59.804 59.018 0.026 0.000 1.763 36 C CB -1.153 26.644 27.740 0.095 0.000 1.929 36 C HN 0.520 nan 8.230 nan 0.000 0.509 37 V N 1.198 121.061 119.914 -0.086 0.000 2.307 37 V HA -0.180 3.940 4.120 0.000 0.000 0.245 37 V C 2.126 178.224 176.094 0.007 0.000 1.045 37 V CA 2.182 64.474 62.300 -0.013 0.000 1.024 37 V CB -0.649 31.185 31.823 0.019 0.000 0.651 37 V HN 0.438 nan 8.190 nan 0.000 0.449 38 D N -0.004 120.393 120.400 -0.006 0.000 2.117 38 D HA -0.150 4.490 4.640 0.000 0.000 0.197 38 D C 1.954 178.198 176.300 -0.092 0.000 0.987 38 D CA 1.110 55.122 54.000 0.020 0.000 0.829 38 D CB -0.355 40.520 40.800 0.125 0.000 0.961 38 D HN 0.324 nan 8.370 nan 0.000 0.460 39 L N 0.934 122.029 121.223 -0.213 0.000 2.083 39 L HA -0.067 4.273 4.340 0.000 0.000 0.209 39 L C 2.099 178.832 176.870 -0.227 0.000 1.083 39 L CA 1.631 56.308 54.840 -0.272 0.000 0.752 39 L CB -0.788 41.026 42.059 -0.409 0.000 0.899 39 L HN -0.024 nan 8.230 nan 0.000 0.433 40 A N -0.455 122.236 122.820 -0.215 0.000 1.908 40 A HA -0.144 4.176 4.320 0.000 0.000 0.218 40 A C 2.458 179.778 177.584 -0.439 0.000 1.181 40 A CA 1.892 53.732 52.037 -0.328 0.000 0.627 40 A CB -1.165 17.661 19.000 -0.290 0.000 0.818 40 A HN 0.573 nan 8.150 nan 0.000 0.445 41 A N -0.582 122.132 122.820 -0.178 0.000 1.933 41 A HA -0.125 4.195 4.320 0.000 0.000 0.218 41 A C 1.965 179.478 177.584 -0.117 0.000 1.175 41 A CA 1.617 53.624 52.037 -0.049 0.000 0.628 41 A CB -0.343 18.708 19.000 0.086 0.000 0.814 41 A HN 0.496 nan 8.150 nan 0.000 0.444 42 E N -0.040 120.086 120.200 -0.123 0.000 2.072 42 E HA -0.100 4.250 4.350 0.000 0.000 0.190 42 E C 2.063 178.591 176.600 -0.120 0.000 0.982 42 E CA 0.759 57.099 56.400 -0.100 0.000 0.803 42 E CB -0.353 29.291 29.700 -0.093 0.000 0.755 42 E HN 0.539 nan 8.360 nan 0.000 0.453 43 I N 1.353 121.823 120.570 -0.167 0.000 2.208 43 I HA -0.216 3.954 4.170 0.000 0.000 0.245 43 I C 2.430 178.401 176.117 -0.243 0.000 1.097 43 I CA 1.142 62.362 61.300 -0.133 0.000 1.363 43 I CB -1.373 36.567 38.000 -0.100 0.000 1.051 43 I HN -0.049 nan 8.210 nan 0.000 0.413 44 A N 0.430 122.923 122.820 -0.545 0.000 1.969 44 A HA -0.222 4.098 4.320 0.000 0.000 0.218 44 A C 2.451 179.683 177.584 -0.587 0.000 1.169 44 A CA 1.588 52.947 52.037 -1.129 0.000 0.635 44 A CB -0.493 17.870 19.000 -1.062 0.000 0.810 44 A HN 0.376 nan 8.150 nan 0.000 0.445 45 K N -1.203 119.033 120.400 -0.273 0.000 2.097 45 K HA -0.198 4.122 4.320 0.000 0.000 0.205 45 K C 2.094 178.646 176.600 -0.079 0.000 1.050 45 K CA 1.373 57.581 56.287 -0.131 0.000 0.938 45 K CB -0.316 32.148 32.500 -0.060 0.000 0.718 45 K HN 0.712 nan 8.250 nan 0.000 0.442 46 H N -0.453 118.536 119.070 -0.135 0.000 2.395 46 H HA -0.052 4.504 4.556 0.000 0.000 0.299 46 H C 1.468 176.765 175.328 -0.051 0.000 1.070 46 H CA 1.547 57.551 56.048 -0.073 0.000 1.356 46 H CB 0.138 29.869 29.762 -0.052 0.000 1.401 46 H HN 0.309 nan 8.280 nan 0.000 0.524 47 C N 0.166 119.466 119.300 -0.000 0.000 2.563 47 C HA 0.276 4.736 4.460 0.000 0.000 0.268 47 C C 1.422 176.438 174.990 0.043 0.000 1.365 47 C CA 0.630 59.692 59.018 0.073 0.000 1.754 47 C CB -0.496 27.443 27.740 0.331 0.000 1.932 47 C HN 0.829 nan 8.230 nan 0.000 0.536 48 G N 1.770 110.511 108.800 -0.099 0.000 2.326 48 G HA2 -0.202 3.758 3.960 0.000 0.000 0.286 48 G HA3 -0.202 3.758 3.960 0.000 0.000 0.286 48 G C -0.407 174.537 174.900 0.073 0.000 1.096 48 G CA 0.384 45.456 45.100 -0.046 0.000 1.003 48 G HN 0.784 nan 8.290 nan 0.000 0.503 49 F N -1.776 118.201 119.950 0.045 0.000 2.599 49 F HA 0.883 5.410 4.527 0.000 0.000 0.311 49 F C -0.171 175.708 175.800 0.132 0.000 1.076 49 F CA -1.928 56.111 58.000 0.066 0.000 0.937 49 F CB 1.039 40.070 39.000 0.052 0.000 1.282 49 F HN 0.095 nan 8.300 nan 0.000 0.460 50 K N 1.395 122.017 120.400 0.370 0.000 2.118 50 K HA 0.601 4.921 4.320 0.000 0.000 0.264 50 K C -1.309 175.592 176.600 0.502 0.000 1.000 50 K CA -0.419 56.049 56.287 0.302 0.000 0.929 50 K CB 1.265 33.845 32.500 0.133 0.000 1.021 50 K HN 0.834 nan 8.250 nan 0.000 0.463 51 Y N -1.752 118.675 120.300 0.212 0.000 2.597 51 Y HA 0.639 5.189 4.550 0.000 0.000 0.340 51 Y C -0.801 175.166 175.900 0.110 0.000 1.097 51 Y CA -1.399 56.826 58.100 0.208 0.000 1.037 51 Y CB 1.626 40.286 38.460 0.334 0.000 1.305 51 Y HN 0.490 nan 8.280 nan 0.000 0.463 52 K N 3.556 124.046 120.400 0.150 0.000 2.413 52 K HA 0.539 4.859 4.320 0.000 0.000 0.257 52 K C -1.680 175.004 176.600 0.139 0.000 0.946 52 K CA -0.660 55.661 56.287 0.057 0.000 0.823 52 K CB 1.194 33.717 32.500 0.039 0.000 1.109 52 K HN 0.924 nan 8.250 nan 0.000 0.427 53 L N 3.840 125.143 121.223 0.133 0.000 2.360 53 L HA 0.250 4.590 4.340 0.000 0.000 0.276 53 L C 0.229 177.091 176.870 -0.013 0.000 1.121 53 L CA -0.142 54.740 54.840 0.070 0.000 0.845 53 L CB 1.050 43.128 42.059 0.032 0.000 1.143 53 L HN 0.724 nan 8.230 nan 0.000 0.452 54 T N 0.977 115.490 114.554 -0.067 0.000 2.879 54 T HA 0.537 4.887 4.350 0.000 0.000 0.290 54 T C -0.301 174.317 174.700 -0.136 0.000 0.993 54 T CA -0.861 61.199 62.100 -0.067 0.000 0.975 54 T CB 1.550 70.407 68.868 -0.019 0.000 0.981 54 T HN 0.130 nan 8.240 nan 0.000 0.439 55 I N 3.349 123.832 120.570 -0.145 0.000 2.496 55 I HA 0.159 4.329 4.170 0.000 0.000 0.285 55 I C 1.099 177.162 176.117 -0.089 0.000 1.080 55 I CA -0.861 60.348 61.300 -0.151 0.000 1.404 55 I CB 1.092 39.021 38.000 -0.118 0.000 1.403 55 I HN 0.630 nan 8.210 nan 0.000 0.539 56 V N 7.619 127.471 119.914 -0.103 0.000 2.557 56 V HA 0.091 4.211 4.120 0.000 0.000 0.301 56 V C 1.596 177.659 176.094 -0.051 0.000 1.026 56 V CA 0.759 63.014 62.300 -0.074 0.000 1.137 56 V CB 1.016 32.783 31.823 -0.093 0.000 0.917 56 V HN 1.033 nan 8.190 nan 0.000 0.484 57 G N 5.051 113.836 108.800 -0.025 0.000 2.476 57 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 57 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 57 G C 0.877 175.770 174.900 -0.012 0.000 1.164 57 G CA 1.046 46.138 45.100 -0.012 0.000 0.768 57 G HN 1.014 nan 8.290 nan 0.000 0.560 58 D N -0.877 119.517 120.400 -0.011 0.000 2.339 58 D HA 0.239 4.879 4.640 0.000 0.000 0.217 58 D C 1.661 177.949 176.300 -0.020 0.000 1.050 58 D CA 0.536 54.532 54.000 -0.005 0.000 0.856 58 D CB -0.642 40.165 40.800 0.011 0.000 0.922 58 D HN 0.550 nan 8.370 nan 0.000 0.518 59 G N 0.241 109.011 108.800 -0.050 0.000 2.221 59 G HA2 -0.325 3.635 3.960 0.000 0.000 0.265 59 G HA3 -0.325 3.635 3.960 0.000 0.000 0.265 59 G C -0.034 174.798 174.900 -0.113 0.000 1.041 59 G CA 0.448 45.497 45.100 -0.085 0.000 0.807 59 G HN 0.496 nan 8.290 nan 0.000 0.502 60 K N -1.854 118.486 120.400 -0.100 0.000 2.281 60 K HA 0.610 4.930 4.320 0.000 0.000 0.242 60 K C 0.616 177.142 176.600 -0.122 0.000 0.971 60 K CA -1.111 55.139 56.287 -0.062 0.000 0.834 60 K CB 1.240 33.766 32.500 0.042 0.000 1.181 60 K HN 0.003 nan 8.250 nan 0.000 0.435 61 Y N 0.481 120.803 120.300 0.037 0.000 2.176 61 Y HA 0.080 4.631 4.550 0.000 0.000 0.291 61 Y C 1.104 177.051 175.900 0.079 0.000 1.122 61 Y CA 1.134 59.257 58.100 0.037 0.000 1.128 61 Y CB 0.560 39.041 38.460 0.035 0.000 1.005 61 Y HN 0.775 nan 8.280 nan 0.000 0.509 62 G N -0.710 108.261 108.800 0.286 0.000 2.380 62 G HA2 0.472 4.432 3.960 0.000 0.000 0.250 62 G HA3 0.472 4.432 3.960 0.000 0.000 0.250 62 G C -1.805 173.330 174.900 0.392 0.000 1.578 62 G CA -0.489 44.796 45.100 0.308 0.000 0.974 62 G HN 0.457 nan 8.290 nan 0.000 0.680 63 A N 2.211 125.255 122.820 0.372 0.000 2.574 63 A HA 0.887 5.207 4.320 0.000 0.000 0.297 63 A C -0.133 177.362 177.584 -0.148 0.000 1.062 63 A CA -0.731 51.422 52.037 0.195 0.000 0.686 63 A CB 1.579 20.632 19.000 0.088 0.000 1.285 63 A HN 1.245 nan 8.150 nan 0.000 0.403 64 R N 1.417 121.462 120.500 -0.759 0.000 2.288 64 R HA 0.191 4.531 4.340 0.000 0.000 0.330 64 R C -0.436 175.617 176.300 -0.412 0.000 1.069 64 R CA -0.067 55.445 56.100 -0.981 0.000 0.941 64 R CB -0.001 29.523 30.300 -1.293 0.000 0.998 64 R HN 0.830 nan 8.270 nan 0.000 0.452 65 D N 3.124 123.368 120.400 -0.259 0.000 2.506 65 D HA -0.071 4.569 4.640 0.000 0.000 0.234 65 D C 1.047 177.268 176.300 -0.131 0.000 1.143 65 D CA 0.747 54.666 54.000 -0.135 0.000 0.871 65 D CB 1.041 41.792 40.800 -0.081 0.000 1.190 65 D HN 0.609 nan 8.370 nan 0.000 0.459 66 A N 3.492 126.259 122.820 -0.089 0.000 1.930 66 A HA -0.165 4.155 4.320 0.000 0.000 0.217 66 A C 1.610 179.157 177.584 -0.061 0.000 1.175 66 A CA 1.521 53.514 52.037 -0.073 0.000 0.627 66 A CB -0.207 18.764 19.000 -0.049 0.000 0.815 66 A HN 0.719 nan 8.150 nan 0.000 0.443 67 D N -1.123 119.246 120.400 -0.052 0.000 2.414 67 D HA -0.043 4.597 4.640 0.000 0.000 0.237 67 D C 2.217 178.490 176.300 -0.044 0.000 0.975 67 D CA 2.058 56.033 54.000 -0.041 0.000 0.917 67 D CB -0.870 39.911 40.800 -0.031 0.000 1.061 67 D HN 0.548 nan 8.370 nan 0.000 0.480 68 T N -1.414 113.111 114.554 -0.048 0.000 3.067 68 T HA 0.042 4.392 4.350 0.000 0.000 0.261 68 T C 1.192 175.861 174.700 -0.052 0.000 1.110 68 T CA 0.866 62.938 62.100 -0.045 0.000 1.113 68 T CB 0.293 69.134 68.868 -0.044 0.000 0.917 68 T HN -0.039 nan 8.240 nan 0.000 0.499 69 K N -0.323 120.027 120.400 -0.082 0.000 3.500 69 K HA -0.114 4.206 4.320 0.000 0.000 0.313 69 K C -0.445 176.082 176.600 -0.121 0.000 1.338 69 K CA 0.538 56.755 56.287 -0.116 0.000 0.963 69 K CB -2.350 30.111 32.500 -0.066 0.000 1.267 69 K HN 0.696 nan 8.250 nan 0.000 0.448 70 I N 0.976 121.507 120.570 -0.066 0.000 2.395 70 I HA 0.184 4.354 4.170 0.000 0.000 0.289 70 I C 0.420 176.585 176.117 0.080 0.000 1.023 70 I CA -0.653 60.680 61.300 0.056 0.000 1.350 70 I CB 0.546 38.533 38.000 -0.022 0.000 1.409 70 I HN 0.049 nan 8.210 nan 0.000 0.507 71 W N 6.145 127.634 121.300 0.315 0.000 2.253 71 W HA 0.105 4.765 4.660 0.000 0.000 0.322 71 W C 0.571 177.223 176.519 0.223 0.000 1.342 71 W CA -0.180 57.299 57.345 0.223 0.000 1.218 71 W CB 0.143 29.678 29.460 0.125 0.000 1.205 71 W HN 0.521 nan 8.180 nan 0.000 0.551 72 N N 2.025 120.932 118.700 0.345 0.000 2.491 72 N HA 0.772 5.512 4.740 0.000 0.000 0.279 72 N C 0.644 176.284 175.510 0.217 0.000 1.236 72 N CA 0.070 53.256 53.050 0.226 0.000 0.982 72 N CB 0.168 38.733 38.487 0.130 0.000 1.194 72 N HN 0.683 nan 8.380 nan 0.000 0.582 73 G N -0.745 108.133 108.800 0.129 0.000 2.569 73 G HA2 -0.320 3.640 3.960 0.000 0.000 0.259 73 G HA3 -0.320 3.640 3.960 0.000 0.000 0.259 73 G C 0.596 175.529 174.900 0.055 0.000 1.263 73 G CA 0.467 45.613 45.100 0.077 0.000 0.928 73 G HN 0.654 nan 8.290 nan 0.000 0.572 74 M N -0.553 119.056 119.600 0.014 0.000 2.132 74 M HA -0.071 4.409 4.480 0.000 0.000 0.263 74 M C 2.820 179.097 176.300 -0.038 0.000 1.065 74 M CA 1.960 57.246 55.300 -0.022 0.000 1.122 74 M CB -0.502 32.073 32.600 -0.042 0.000 1.365 74 M HN 0.390 nan 8.290 nan 0.000 0.411 75 V N 0.352 120.254 119.914 -0.020 0.000 2.287 75 V HA -0.236 3.884 4.120 0.000 0.000 0.248 75 V C 2.569 178.559 176.094 -0.174 0.000 1.053 75 V CA 2.249 64.459 62.300 -0.150 0.000 1.027 75 V CB -1.753 29.980 31.823 -0.151 0.000 0.646 75 V HN 0.643 nan 8.190 nan 0.000 0.447 76 G N -0.705 108.123 108.800 0.046 0.000 2.440 76 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 76 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 76 G C 1.465 176.435 174.900 0.116 0.000 1.154 76 G CA 0.767 45.971 45.100 0.174 0.000 0.767 76 G HN 0.562 nan 8.290 nan 0.000 0.552 77 E N -0.032 120.202 120.200 0.056 0.000 2.204 77 E HA -0.010 4.340 4.350 0.000 0.000 0.194 77 E C 2.549 179.123 176.600 -0.043 0.000 0.989 77 E CA 0.372 56.790 56.400 0.031 0.000 0.824 77 E CB -0.070 29.632 29.700 0.004 0.000 0.756 77 E HN 0.446 nan 8.360 nan 0.000 0.477 78 L N 0.129 121.276 121.223 -0.125 0.000 2.068 78 L HA -0.103 4.237 4.340 0.000 0.000 0.204 78 L C 2.483 179.212 176.870 -0.235 0.000 1.076 78 L CA 0.515 55.246 54.840 -0.181 0.000 0.753 78 L CB -0.354 41.562 42.059 -0.238 0.000 0.910 78 L HN -0.026 nan 8.230 nan 0.000 0.439 79 V N -0.973 118.715 119.914 -0.376 0.000 2.343 79 V HA -0.280 3.841 4.120 0.000 0.000 0.247 79 V C 1.838 177.656 176.094 -0.461 0.000 1.051 79 V CA 1.724 63.700 62.300 -0.539 0.000 1.036 79 V CB -0.627 30.663 31.823 -0.889 0.000 0.654 79 V HN 0.363 nan 8.190 nan 0.000 0.451 80 Y N 0.182 120.460 120.300 -0.037 0.000 2.466 80 Y HA 0.482 5.032 4.550 0.000 0.000 0.272 80 Y C 1.830 177.717 175.900 -0.021 0.000 1.169 80 Y CA 0.173 58.267 58.100 -0.010 0.000 1.285 80 Y CB -0.083 38.387 38.460 0.017 0.000 1.078 80 Y HN 0.299 nan 8.280 nan 0.000 0.523 81 G N -0.252 108.574 108.800 0.044 0.000 2.141 81 G HA2 -0.254 3.706 3.960 0.000 0.000 0.231 81 G HA3 -0.254 3.706 3.960 0.000 0.000 0.231 81 G C 1.338 176.245 174.900 0.013 0.000 0.984 81 G CA 0.263 45.370 45.100 0.012 0.000 0.660 81 G HN 0.206 nan 8.290 nan 0.000 0.525 82 K N -0.089 120.327 120.400 0.026 0.000 2.167 82 K HA 0.428 4.748 4.320 0.000 0.000 0.203 82 K C 1.326 177.919 176.600 -0.012 0.000 1.052 82 K CA 1.382 57.679 56.287 0.016 0.000 0.956 82 K CB 0.108 32.628 32.500 0.034 0.000 0.735 82 K HN 1.021 nan 8.250 nan 0.000 0.451 83 A N 0.762 123.562 122.820 -0.033 0.000 2.423 83 A HA 0.393 4.713 4.320 0.000 0.000 0.304 83 A C -0.197 177.338 177.584 -0.082 0.000 1.104 83 A CA -0.671 51.334 52.037 -0.054 0.000 0.757 83 A CB 1.274 20.240 19.000 -0.057 0.000 1.313 83 A HN -0.027 nan 8.150 nan 0.000 0.423 84 D N -0.057 120.285 120.400 -0.096 0.000 2.301 84 D HA 0.183 4.823 4.640 0.000 0.000 0.206 84 D C -0.030 176.180 176.300 -0.150 0.000 0.979 84 D CA 1.149 55.070 54.000 -0.131 0.000 0.874 84 D CB 0.738 41.441 40.800 -0.162 0.000 0.968 84 D HN 0.459 nan 8.370 nan 0.000 0.510 85 I N -0.088 120.402 120.570 -0.133 0.000 2.787 85 I HA 0.396 4.566 4.170 0.000 0.000 0.294 85 I C -1.979 174.079 176.117 -0.098 0.000 1.365 85 I CA -0.789 60.435 61.300 -0.126 0.000 1.029 85 I CB 2.216 40.134 38.000 -0.136 0.000 1.313 85 I HN -0.221 nan 8.210 nan 0.000 0.431 86 A N 8.095 130.859 122.820 -0.094 0.000 2.273 86 A HA 0.726 5.046 4.320 0.000 0.000 0.315 86 A C -0.898 176.666 177.584 -0.033 0.000 1.256 86 A CA -0.384 51.612 52.037 -0.068 0.000 0.851 86 A CB 0.363 19.318 19.000 -0.074 0.000 1.172 86 A HN 0.579 nan 8.150 nan 0.000 0.508 87 I N 2.859 123.400 120.570 -0.047 0.000 2.412 87 I HA 0.575 4.745 4.170 0.000 0.000 0.279 87 I C 0.309 176.397 176.117 -0.047 0.000 1.063 87 I CA 0.185 61.450 61.300 -0.059 0.000 1.193 87 I CB 0.945 38.881 38.000 -0.107 0.000 1.370 87 I HN 0.763 nan 8.210 nan 0.000 0.479 88 A N 7.495 130.327 122.820 0.020 0.000 2.566 88 A HA 0.666 4.986 4.320 0.000 0.000 0.290 88 A C -2.793 174.823 177.584 0.052 0.000 1.071 88 A CA -0.975 51.058 52.037 -0.006 0.000 0.658 88 A CB 1.315 20.285 19.000 -0.051 0.000 1.285 88 A HN 0.309 nan 8.150 nan 0.000 0.427 89 P HA 0.252 nan 4.420 nan 0.000 0.235 89 P C -0.689 176.218 177.300 -0.654 0.000 1.765 89 P CA 0.181 62.744 63.100 -0.895 0.000 1.034 89 P CB -0.435 30.174 31.700 -1.818 0.000 1.984 90 L N 2.203 123.394 121.223 -0.055 0.000 2.261 90 L HA 0.291 4.631 4.340 0.000 0.000 0.289 90 L C 0.093 177.055 176.870 0.154 0.000 1.059 90 L CA 0.126 55.055 54.840 0.150 0.000 0.816 90 L CB 0.465 42.727 42.059 0.337 0.000 1.191 90 L HN -0.039 nan 8.230 nan 0.000 0.431 91 T N 6.586 121.175 114.554 0.058 0.000 2.867 91 T HA 0.246 4.596 4.350 0.000 0.000 0.297 91 T C 0.594 175.138 174.700 -0.260 0.000 0.989 91 T CA 0.139 62.229 62.100 -0.017 0.000 1.159 91 T CB -0.211 68.621 68.868 -0.060 0.000 0.928 91 T HN 0.412 nan 8.240 nan 0.000 0.538 92 I N 4.820 125.061 120.570 -0.547 0.000 2.494 92 I HA 0.183 4.353 4.170 0.000 0.000 0.289 92 I C 1.109 176.961 176.117 -0.442 0.000 1.106 92 I CA -0.073 60.642 61.300 -0.976 0.000 1.369 92 I CB -0.132 37.336 38.000 -0.886 0.000 1.410 92 I HN 0.691 nan 8.210 nan 0.000 0.523 93 T N 2.614 117.013 114.554 -0.258 0.000 2.906 93 T HA 0.325 4.675 4.350 0.000 0.000 0.295 93 T C 0.517 175.226 174.700 0.015 0.000 1.075 93 T CA -0.910 61.145 62.100 -0.076 0.000 1.005 93 T CB 2.002 70.870 68.868 0.000 0.000 1.136 93 T HN 0.370 nan 8.240 nan 0.000 0.498 94 L N 2.638 123.872 121.223 0.019 0.000 1.990 94 L HA -0.083 4.257 4.340 0.000 0.000 0.213 94 L C 2.645 179.572 176.870 0.096 0.000 1.072 94 L CA 2.713 57.580 54.840 0.046 0.000 0.755 94 L CB -0.946 41.130 42.059 0.029 0.000 0.889 94 L HN 0.799 nan 8.230 nan 0.000 0.432 95 V N -2.631 117.364 119.914 0.136 0.000 2.515 95 V HA -0.196 3.924 4.120 0.000 0.000 0.250 95 V C 2.555 178.804 176.094 0.259 0.000 1.058 95 V CA 1.816 64.255 62.300 0.231 0.000 1.064 95 V CB -1.010 30.985 31.823 0.286 0.000 0.675 95 V HN 0.481 nan 8.190 nan 0.000 0.461 96 R N 0.371 120.986 120.500 0.192 0.000 2.075 96 R HA -0.054 4.286 4.340 0.000 0.000 0.226 96 R C 2.401 178.717 176.300 0.027 0.000 1.114 96 R CA 1.457 57.577 56.100 0.033 0.000 0.972 96 R CB -0.345 30.099 30.300 0.240 0.000 0.869 96 R HN 0.587 nan 8.270 nan 0.000 0.437 97 E N 1.370 121.684 120.200 0.189 0.000 2.265 97 E HA -0.177 4.173 4.350 0.000 0.000 0.196 97 E C 1.240 177.861 176.600 0.034 0.000 0.996 97 E CA 1.263 57.763 56.400 0.166 0.000 0.832 97 E CB 0.110 29.917 29.700 0.178 0.000 0.756 97 E HN 0.315 nan 8.360 nan 0.000 0.491 98 E N -0.824 119.392 120.200 0.028 0.000 2.274 98 E HA -0.096 4.254 4.350 0.000 0.000 0.194 98 E C 1.734 178.306 176.600 -0.047 0.000 0.996 98 E CA 1.181 57.590 56.400 0.015 0.000 0.840 98 E CB 0.345 30.087 29.700 0.070 0.000 0.772 98 E HN 0.386 nan 8.360 nan 0.000 0.491 99 V N -1.713 118.106 119.914 -0.158 0.000 3.572 99 V HA 0.261 4.381 4.120 0.000 0.000 0.260 99 V C 0.752 176.633 176.094 -0.356 0.000 1.324 99 V CA -0.287 61.840 62.300 -0.288 0.000 1.068 99 V CB -0.174 31.325 31.823 -0.539 0.000 0.837 99 V HN 0.096 nan 8.190 nan 0.000 0.450 100 I N -2.436 117.918 120.570 -0.360 0.000 3.145 100 I HA 0.747 4.917 4.170 0.000 0.000 0.313 100 I C -1.475 174.454 176.117 -0.314 0.000 1.122 100 I CA -0.851 60.221 61.300 -0.380 0.000 0.987 100 I CB 2.054 39.738 38.000 -0.526 0.000 1.236 100 I HN -0.209 nan 8.210 nan 0.000 0.453 101 D N 2.159 122.378 120.400 -0.302 0.000 2.177 101 D HA 0.497 5.137 4.640 0.000 0.000 0.247 101 D C -1.238 174.895 176.300 -0.278 0.000 1.063 101 D CA 0.265 54.150 54.000 -0.193 0.000 0.867 101 D CB 1.645 42.375 40.800 -0.116 0.000 1.168 101 D HN 0.264 nan 8.370 nan 0.000 0.445 102 F N 0.816 120.746 119.950 -0.034 0.000 2.469 102 F HA 0.224 4.751 4.527 0.000 0.000 0.332 102 F C 1.216 177.020 175.800 0.008 0.000 1.103 102 F CA -0.796 57.198 58.000 -0.009 0.000 0.979 102 F CB 1.354 40.348 39.000 -0.010 0.000 1.137 102 F HN 0.139 nan 8.300 nan 0.000 0.463 103 S N 2.789 118.643 115.700 0.256 0.000 2.596 103 S HA 0.304 4.774 4.470 0.000 0.000 0.260 103 S C -0.028 174.671 174.600 0.166 0.000 1.336 103 S CA -1.012 57.294 58.200 0.177 0.000 0.993 103 S CB 0.494 63.797 63.200 0.173 0.000 0.923 103 S HN 0.384 nan 8.310 nan 0.000 0.567 104 K N 1.867 122.330 120.400 0.106 0.000 2.414 104 K HA 0.251 4.571 4.320 0.000 0.000 0.272 104 K C -2.377 174.268 176.600 0.075 0.000 0.993 104 K CA -1.886 54.438 56.287 0.062 0.000 0.964 104 K CB -0.508 32.016 32.500 0.040 0.000 0.925 104 K HN 0.533 nan 8.250 nan 0.000 0.487 105 P HA -0.066 nan 4.420 nan 0.000 0.262 105 P C 0.303 177.615 177.300 0.020 0.000 1.182 105 P CA 0.230 63.287 63.100 -0.071 0.000 0.761 105 P CB 0.020 31.617 31.700 -0.171 0.000 0.795 106 F N 1.514 121.511 119.950 0.078 0.000 2.776 106 F HA 0.434 4.961 4.527 0.000 0.000 0.300 106 F C 0.597 176.470 175.800 0.121 0.000 1.116 106 F CA -0.228 57.840 58.000 0.114 0.000 1.375 106 F CB 0.133 39.238 39.000 0.175 0.000 1.109 106 F HN 0.111 nan 8.300 nan 0.000 0.585 107 M N 0.626 119.996 119.600 -0.384 0.000 2.322 107 M HA 0.441 4.921 4.480 0.000 0.000 0.285 107 M C -1.523 174.532 176.300 -0.408 0.000 1.119 107 M CA -0.311 54.807 55.300 -0.303 0.000 0.953 107 M CB 2.049 34.480 32.600 -0.281 0.000 1.701 107 M HN -0.115 nan 8.290 nan 0.000 0.479 108 S N 5.409 120.928 115.700 -0.303 0.000 2.475 108 S HA 0.867 5.337 4.470 0.000 0.000 0.298 108 S C -0.986 173.413 174.600 -0.335 0.000 1.119 108 S CA -0.793 57.217 58.200 -0.316 0.000 1.085 108 S CB 1.300 64.375 63.200 -0.208 0.000 1.028 108 S HN 0.573 nan 8.310 nan 0.000 0.489 109 L N 0.103 121.094 121.223 -0.386 0.000 2.669 109 L HA 1.070 5.410 4.340 0.000 0.000 0.255 109 L C -0.208 176.477 176.870 -0.309 0.000 1.123 109 L CA -0.786 53.850 54.840 -0.340 0.000 0.941 109 L CB 0.801 42.613 42.059 -0.412 0.000 1.552 109 L HN 0.770 nan 8.230 nan 0.000 0.394 110 G N -0.559 108.082 108.800 -0.265 0.000 2.606 110 G HA2 0.581 4.541 3.960 0.000 0.000 0.300 110 G HA3 0.581 4.541 3.960 0.000 0.000 0.300 110 G C -1.593 173.149 174.900 -0.263 0.000 1.360 110 G CA -0.814 44.115 45.100 -0.285 0.000 0.783 110 G HN 0.616 nan 8.290 nan 0.000 0.484 111 I N 1.873 122.235 120.570 -0.347 0.000 2.416 111 I HA 0.397 4.567 4.170 0.000 0.000 0.288 111 I C 0.809 176.803 176.117 -0.205 0.000 1.051 111 I CA 0.013 61.133 61.300 -0.299 0.000 1.375 111 I CB 1.256 38.983 38.000 -0.456 0.000 1.407 111 I HN 0.584 nan 8.210 nan 0.000 0.516 112 S N 6.432 122.059 115.700 -0.122 0.000 2.740 112 S HA 0.732 5.202 4.470 0.000 0.000 0.300 112 S C -0.676 173.898 174.600 -0.044 0.000 1.147 112 S CA -0.945 57.215 58.200 -0.067 0.000 0.871 112 S CB 1.756 64.932 63.200 -0.040 0.000 1.173 112 S HN 0.397 nan 8.310 nan 0.000 0.510 113 I N 1.373 121.932 120.570 -0.017 0.000 2.354 113 I HA 0.390 4.560 4.170 0.000 0.000 0.292 113 I C -0.297 175.829 176.117 0.015 0.000 0.989 113 I CA -0.476 60.817 61.300 -0.011 0.000 1.188 113 I CB 1.690 39.681 38.000 -0.015 0.000 1.342 113 I HN 0.612 nan 8.210 nan 0.000 0.457 114 M N 8.447 128.070 119.600 0.039 0.000 2.149 114 M HA 0.585 5.065 4.480 0.000 0.000 0.342 114 M C -1.015 175.337 176.300 0.087 0.000 1.068 114 M CA -0.545 54.811 55.300 0.093 0.000 0.991 114 M CB 1.013 33.721 32.600 0.180 0.000 1.596 114 M HN 0.591 nan 8.290 nan 0.000 0.439 115 I N 1.224 121.836 120.570 0.070 0.000 2.846 115 I HA 0.577 4.747 4.170 0.000 0.000 0.307 115 I C -0.837 175.323 176.117 0.073 0.000 1.053 115 I CA -1.067 60.269 61.300 0.060 0.000 1.050 115 I CB 1.800 39.820 38.000 0.032 0.000 1.239 115 I HN 0.643 nan 8.210 nan 0.000 0.439 116 K N 3.613 124.058 120.400 0.075 0.000 2.322 116 K HA 0.231 4.551 4.320 0.000 0.000 0.283 116 K C -0.394 176.236 176.600 0.050 0.000 1.042 116 K CA -0.439 55.888 56.287 0.067 0.000 0.958 116 K CB 0.698 33.241 32.500 0.072 0.000 0.984 116 K HN 0.590 nan 8.250 nan 0.000 0.473 117 K N 2.242 122.669 120.400 0.044 0.000 2.472 117 K HA -0.044 4.276 4.320 0.000 0.000 0.280 117 K C 0.738 177.356 176.600 0.031 0.000 1.028 117 K CA 1.036 57.344 56.287 0.035 0.000 1.045 117 K CB 0.498 33.017 32.500 0.032 0.000 0.902 117 K HN 1.017 nan 8.250 nan 0.000 0.478 118 G N 2.369 111.185 108.800 0.026 0.000 2.481 118 G HA2 -0.219 3.741 3.960 0.000 0.000 0.200 118 G HA3 -0.219 3.741 3.960 0.000 0.000 0.200 118 G C 0.176 175.089 174.900 0.022 0.000 1.012 118 G CA -0.447 44.666 45.100 0.023 0.000 0.676 118 G HN 0.542 nan 8.290 nan 0.000 0.488 119 T N 4.545 119.114 114.554 0.025 0.000 2.867 119 T HA 0.435 4.785 4.350 0.000 0.000 0.297 119 T C -1.681 173.026 174.700 0.012 0.000 0.989 119 T CA 0.371 62.484 62.100 0.022 0.000 1.159 119 T CB 1.538 70.422 68.868 0.026 0.000 0.928 119 T HN 0.245 nan 8.240 nan 0.000 0.538 120 P HA 0.269 nan 4.420 nan 0.000 0.225 120 P C -0.819 176.476 177.300 -0.009 0.000 1.768 120 P CA -0.054 63.047 63.100 0.001 0.000 0.943 120 P CB -0.253 31.448 31.700 0.001 0.000 1.936 121 I N 1.079 121.642 120.570 -0.011 0.000 2.533 121 I HA 0.231 4.402 4.170 0.000 0.000 0.290 121 I C 0.925 177.032 176.117 -0.017 0.000 1.056 121 I CA -0.565 60.720 61.300 -0.025 0.000 1.057 121 I CB 2.414 40.390 38.000 -0.040 0.000 1.240 121 I HN 0.046 nan 8.210 nan 0.000 0.423 122 E N 2.844 123.032 120.200 -0.020 0.000 2.572 122 E HA 0.136 4.486 4.350 0.000 0.000 0.220 122 E C 0.040 176.634 176.600 -0.010 0.000 0.945 122 E CA 0.073 56.467 56.400 -0.010 0.000 1.070 122 E CB 1.205 30.901 29.700 -0.007 0.000 1.090 122 E HN 0.700 nan 8.360 nan 0.000 0.506 123 S N -1.230 114.458 115.700 -0.019 0.000 2.643 123 S HA 0.582 5.052 4.470 0.000 0.000 0.270 123 S C 0.577 175.165 174.600 -0.019 0.000 1.166 123 S CA -0.304 57.892 58.200 -0.006 0.000 0.815 123 S CB 1.254 64.455 63.200 0.002 0.000 1.139 123 S HN -0.038 nan 8.310 nan 0.000 0.472 124 A N 0.354 123.195 122.820 0.035 0.000 1.968 124 A HA 0.058 4.378 4.320 0.000 0.000 0.217 124 A C 1.913 179.503 177.584 0.009 0.000 1.169 124 A CA 1.638 53.713 52.037 0.063 0.000 0.638 124 A CB -1.058 18.126 19.000 0.307 0.000 0.812 124 A HN 0.922 nan 8.150 nan 0.000 0.446 125 E N 0.008 120.210 120.200 0.003 0.000 2.051 125 E HA -0.227 4.123 4.350 0.000 0.000 0.192 125 E C 1.236 177.804 176.600 -0.053 0.000 0.991 125 E CA 1.311 57.692 56.400 -0.032 0.000 0.799 125 E CB -0.108 29.571 29.700 -0.035 0.000 0.748 125 E HN 0.530 nan 8.360 nan 0.000 0.449 126 D N 0.501 120.867 120.400 -0.057 0.000 2.104 126 D HA -0.186 4.454 4.640 0.000 0.000 0.194 126 D C 2.031 178.266 176.300 -0.110 0.000 0.994 126 D CA 0.702 54.662 54.000 -0.067 0.000 0.830 126 D CB -0.259 40.507 40.800 -0.056 0.000 0.959 126 D HN 0.158 nan 8.370 nan 0.000 0.452 127 L N 1.253 122.365 121.223 -0.185 0.000 2.013 127 L HA -0.204 4.136 4.340 0.000 0.000 0.212 127 L C 2.557 179.237 176.870 -0.318 0.000 1.073 127 L CA 1.834 56.447 54.840 -0.377 0.000 0.753 127 L CB -0.978 40.683 42.059 -0.663 0.000 0.890 127 L HN 0.066 nan 8.230 nan 0.000 0.432 128 S N -1.766 113.820 115.700 -0.190 0.000 2.447 128 S HA -0.169 4.301 4.470 0.000 0.000 0.233 128 S C 1.852 176.439 174.600 -0.021 0.000 1.006 128 S CA 0.787 58.963 58.200 -0.039 0.000 0.957 128 S CB -0.450 62.762 63.200 0.019 0.000 0.773 128 S HN 0.457 nan 8.310 nan 0.000 0.507 129 K N 0.816 121.189 120.400 -0.044 0.000 2.459 129 K HA 0.091 4.411 4.320 0.000 0.000 0.193 129 K C 0.425 177.006 176.600 -0.032 0.000 1.030 129 K CA 0.303 56.572 56.287 -0.030 0.000 1.026 129 K CB 0.096 32.578 32.500 -0.031 0.000 0.809 129 K HN 0.735 nan 8.250 nan 0.000 0.504 130 Q N -1.626 118.147 119.800 -0.045 0.000 2.495 130 Q HA 0.257 4.597 4.340 0.000 0.000 0.287 130 Q C -0.025 175.930 176.000 -0.074 0.000 1.078 130 Q CA -0.870 54.906 55.803 -0.044 0.000 0.793 130 Q CB 1.375 30.092 28.738 -0.036 0.000 1.459 130 Q HN -0.041 nan 8.270 nan 0.000 0.422 131 T N -3.748 110.764 114.554 -0.070 0.000 3.111 131 T HA 0.218 4.568 4.350 0.000 0.000 0.284 131 T C 0.739 175.415 174.700 -0.040 0.000 0.983 131 T CA 0.227 62.263 62.100 -0.108 0.000 0.900 131 T CB 0.249 69.080 68.868 -0.062 0.000 1.132 131 T HN 0.576 nan 8.240 nan 0.000 0.531 132 E N 1.776 121.966 120.200 -0.016 0.000 2.028 132 E HA 0.168 4.518 4.350 0.000 0.000 0.190 132 E C 0.138 176.757 176.600 0.031 0.000 0.984 132 E CA 0.711 57.117 56.400 0.010 0.000 0.800 132 E CB -0.085 29.620 29.700 0.008 0.000 0.758 132 E HN 0.617 nan 8.360 nan 0.000 0.448 133 I N 1.525 122.117 120.570 0.036 0.000 2.304 133 I HA 0.266 4.436 4.170 0.000 0.000 0.291 133 I C -0.040 176.150 176.117 0.123 0.000 1.018 133 I CA -0.824 60.520 61.300 0.073 0.000 1.260 133 I CB 1.379 39.412 38.000 0.054 0.000 1.390 133 I HN 0.100 nan 8.210 nan 0.000 0.475 134 A N 7.125 130.040 122.820 0.158 0.000 2.425 134 A HA 0.511 4.831 4.320 0.000 0.000 0.242 134 A C -0.836 176.853 177.584 0.175 0.000 1.077 134 A CA 0.188 52.349 52.037 0.206 0.000 0.781 134 A CB 0.170 19.343 19.000 0.288 0.000 1.020 134 A HN 0.716 nan 8.150 nan 0.000 0.494 135 Y N -1.566 118.777 120.300 0.071 0.000 2.482 135 Y HA 0.707 5.257 4.550 -0.000 0.000 0.334 135 Y C -0.067 175.812 175.900 -0.036 0.000 1.091 135 Y CA -0.492 57.498 58.100 -0.183 0.000 1.027 135 Y CB 0.726 39.098 38.460 -0.147 0.000 1.306 135 Y HN 1.037 nan 8.280 nan 0.000 0.446 136 G N 0.525 109.335 108.800 0.015 0.000 2.788 136 G HA2 0.675 4.635 3.960 0.000 0.000 0.293 136 G HA3 0.675 4.635 3.960 0.000 0.000 0.293 136 G C -1.211 173.880 174.900 0.318 0.000 1.392 136 G CA -0.473 44.675 45.100 0.080 0.000 0.810 136 G HN 1.121 nan 8.290 nan 0.000 0.508 137 T N -2.551 112.272 114.554 0.448 0.000 2.773 137 T HA 0.675 5.025 4.350 0.000 0.000 0.278 137 T C -0.384 174.721 174.700 0.675 0.000 1.011 137 T CA -0.664 61.744 62.100 0.513 0.000 1.014 137 T CB 1.377 70.516 68.868 0.452 0.000 1.293 137 T HN 0.729 nan 8.240 nan 0.000 0.554 138 L N 1.405 122.946 121.223 0.530 0.000 2.483 138 L HA 0.278 4.618 4.340 0.000 0.000 0.276 138 L C 1.248 178.314 176.870 0.326 0.000 1.213 138 L CA 0.435 55.532 54.840 0.427 0.000 0.843 138 L CB 0.272 42.518 42.059 0.312 0.000 1.107 138 L HN 0.885 nan 8.230 nan 0.000 0.487 139 D N 0.214 120.757 120.400 0.240 0.000 2.371 139 D HA 0.005 4.645 4.640 0.000 0.000 0.221 139 D C -0.099 176.205 176.300 0.006 0.000 0.986 139 D CA 0.983 55.035 54.000 0.088 0.000 0.899 139 D CB 0.240 41.101 40.800 0.101 0.000 0.902 139 D HN 0.603 nan 8.370 nan 0.000 0.530 140 S N -2.759 112.981 115.700 0.066 0.000 2.625 140 S HA 0.758 5.228 4.470 0.000 0.000 0.271 140 S C 0.224 174.862 174.600 0.064 0.000 1.161 140 S CA -0.342 57.883 58.200 0.042 0.000 0.820 140 S CB 1.800 65.027 63.200 0.046 0.000 1.137 140 S HN 0.390 nan 8.310 nan 0.000 0.470 141 G N 0.864 109.688 108.800 0.040 0.000 2.582 141 G HA2 -0.053 3.907 3.960 0.000 0.000 0.222 141 G HA3 -0.053 3.907 3.960 0.000 0.000 0.222 141 G C 0.634 175.543 174.900 0.016 0.000 1.311 141 G CA 0.337 45.456 45.100 0.032 0.000 0.915 141 G HN 1.675 nan 8.290 nan 0.000 0.528 142 S N -1.167 114.530 115.700 -0.006 0.000 2.383 142 S HA -0.078 4.392 4.470 0.000 0.000 0.227 142 S C 2.516 177.111 174.600 -0.009 0.000 1.026 142 S CA 2.716 60.899 58.200 -0.027 0.000 0.981 142 S CB -0.559 62.599 63.200 -0.071 0.000 0.818 142 S HN 0.981 nan 8.310 nan 0.000 0.472 143 T N 1.455 116.022 114.554 0.022 0.000 2.737 143 T HA -0.038 4.312 4.350 0.000 0.000 0.265 143 T C 1.871 176.721 174.700 0.250 0.000 1.038 143 T CA 1.280 63.430 62.100 0.083 0.000 1.144 143 T CB -0.240 68.691 68.868 0.105 0.000 0.866 143 T HN 0.397 nan 8.240 nan 0.000 0.434 144 K N 0.707 121.236 120.400 0.216 0.000 2.097 144 K HA -0.115 4.205 4.320 0.000 0.000 0.206 144 K C 2.408 178.996 176.600 -0.021 0.000 1.049 144 K CA 1.016 57.425 56.287 0.203 0.000 0.933 144 K CB 0.035 32.596 32.500 0.103 0.000 0.717 144 K HN 0.139 nan 8.250 nan 0.000 0.442 145 E N 0.162 120.333 120.200 -0.049 0.000 2.077 145 E HA -0.204 4.146 4.350 0.000 0.000 0.193 145 E C 1.765 178.262 176.600 -0.173 0.000 0.989 145 E CA 1.029 57.348 56.400 -0.135 0.000 0.800 145 E CB -0.284 29.371 29.700 -0.074 0.000 0.746 145 E HN 0.309 nan 8.360 nan 0.000 0.452 146 F N 0.513 120.307 119.950 -0.261 0.000 2.091 146 F HA -0.251 4.276 4.527 0.000 0.000 0.299 146 F C 2.088 177.632 175.800 -0.427 0.000 1.103 146 F CA 1.576 59.350 58.000 -0.377 0.000 1.228 146 F CB -0.543 38.143 39.000 -0.524 0.000 0.984 146 F HN -0.052 nan 8.300 nan 0.000 0.477 147 F N 0.029 119.839 119.950 -0.233 0.000 2.186 147 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 147 F C 2.705 178.035 175.800 -0.783 0.000 1.090 147 F CA 1.327 59.147 58.000 -0.301 0.000 1.307 147 F CB -0.579 38.488 39.000 0.111 0.000 1.019 147 F HN -0.158 nan 8.300 nan 0.000 0.489 148 R N 0.409 120.293 120.500 -1.028 0.000 2.081 148 R HA -0.108 4.232 4.340 0.000 0.000 0.235 148 R C 2.189 178.103 176.300 -0.643 0.000 1.131 148 R CA 1.170 56.413 56.100 -1.428 0.000 0.960 148 R CB 0.007 29.727 30.300 -0.966 0.000 0.856 148 R HN 0.110 nan 8.270 nan 0.000 0.436 149 R N -0.035 120.195 120.500 -0.451 0.000 2.210 149 R HA 0.082 4.422 4.340 0.000 0.000 0.203 149 R C 0.916 177.056 176.300 -0.266 0.000 1.010 149 R CA 0.125 56.053 56.100 -0.286 0.000 1.008 149 R CB -0.320 29.836 30.300 -0.240 0.000 0.923 149 R HN 0.011 nan 8.270 nan 0.000 0.469 150 S N 1.641 117.114 115.700 -0.379 0.000 2.563 150 S HA -0.018 4.452 4.470 0.000 0.000 0.294 150 S C 1.028 175.563 174.600 -0.108 0.000 1.279 150 S CA 0.103 58.103 58.200 -0.333 0.000 1.069 150 S CB 0.497 63.438 63.200 -0.432 0.000 0.828 150 S HN 0.057 nan 8.310 nan 0.000 0.497 151 K N 3.429 123.784 120.400 -0.074 0.000 2.374 151 K HA 0.197 4.517 4.320 0.000 0.000 0.196 151 K C 0.087 176.689 176.600 0.003 0.000 1.023 151 K CA -0.004 56.272 56.287 -0.018 0.000 1.103 151 K CB 0.097 32.584 32.500 -0.022 0.000 0.848 151 K HN 0.539 nan 8.250 nan 0.000 0.528 152 I N 1.629 122.209 120.570 0.015 0.000 2.471 152 I HA 0.024 4.194 4.170 0.000 0.000 0.286 152 I C 1.771 177.868 176.117 -0.033 0.000 1.079 152 I CA -0.148 61.144 61.300 -0.012 0.000 1.398 152 I CB 0.614 38.617 38.000 0.005 0.000 1.403 152 I HN -0.006 nan 8.210 nan 0.000 0.530 153 A N 6.870 129.655 122.820 -0.057 0.000 1.884 153 A HA -0.165 4.155 4.320 0.000 0.000 0.219 153 A C 2.220 179.786 177.584 -0.029 0.000 1.197 153 A CA 2.117 54.137 52.037 -0.029 0.000 0.637 153 A CB -0.665 18.312 19.000 -0.039 0.000 0.827 153 A HN 0.592 nan 8.150 nan 0.000 0.450 154 V N -1.168 118.652 119.914 -0.156 0.000 2.295 154 V HA -0.226 3.894 4.120 0.000 0.000 0.246 154 V C 2.338 178.464 176.094 0.052 0.000 1.049 154 V CA 2.138 64.350 62.300 -0.147 0.000 1.024 154 V CB -0.962 30.653 31.823 -0.348 0.000 0.648 154 V HN 0.569 nan 8.190 nan 0.000 0.447 155 F N 0.418 120.491 119.950 0.205 0.000 2.325 155 F HA -0.035 4.492 4.527 0.001 0.000 0.299 155 F C 2.137 178.149 175.800 0.354 0.000 1.090 155 F CA 1.109 59.317 58.000 0.347 0.000 1.392 155 F CB -0.974 38.145 39.000 0.198 0.000 1.053 155 F HN 0.267 nan 8.300 nan 0.000 0.521 156 D N 0.342 120.956 120.400 0.356 0.000 2.144 156 D HA -0.172 4.468 4.640 0.000 0.000 0.200 156 D C 2.232 178.725 176.300 0.320 0.000 0.978 156 D CA 1.143 55.331 54.000 0.314 0.000 0.833 156 D CB -0.031 40.877 40.800 0.181 0.000 0.961 156 D HN 0.138 nan 8.370 nan 0.000 0.470 157 K N -0.616 119.935 120.400 0.252 0.000 2.155 157 K HA -0.060 4.260 4.320 0.000 0.000 0.203 157 K C 2.055 178.832 176.600 0.296 0.000 1.052 157 K CA 0.714 57.131 56.287 0.216 0.000 0.948 157 K CB 0.004 32.589 32.500 0.142 0.000 0.728 157 K HN 0.210 nan 8.250 nan 0.000 0.448 158 M N -0.518 119.320 119.600 0.398 0.000 2.200 158 M HA -0.162 4.318 4.480 0.000 0.000 0.265 158 M C 2.000 178.571 176.300 0.453 0.000 1.066 158 M CA 1.321 56.920 55.300 0.498 0.000 1.127 158 M CB -0.320 32.589 32.600 0.514 0.000 1.379 158 M HN 0.393 nan 8.290 nan 0.000 0.420 159 W N 1.014 122.476 121.300 0.269 0.000 2.409 159 W HA -0.149 4.511 4.660 -0.000 0.000 0.299 159 W C 1.572 178.180 176.519 0.148 0.000 1.203 159 W CA 1.531 59.001 57.345 0.208 0.000 1.298 159 W CB -0.237 29.382 29.460 0.265 0.000 1.127 159 W HN 0.131 nan 8.180 nan 0.000 0.528 160 T N 0.576 115.165 114.554 0.059 0.000 2.759 160 T HA -0.318 4.032 4.350 0.000 0.000 0.269 160 T C 1.320 175.947 174.700 -0.121 0.000 1.042 160 T CA 2.034 64.079 62.100 -0.092 0.000 1.140 160 T CB -0.847 68.055 68.868 0.056 0.000 0.864 160 T HN 0.401 nan 8.240 nan 0.000 0.455 161 Y N 1.270 121.496 120.300 -0.122 0.000 2.163 161 Y HA 0.011 4.561 4.550 0.000 0.000 0.288 161 Y C 2.253 177.972 175.900 -0.303 0.000 1.136 161 Y CA 1.138 59.130 58.100 -0.179 0.000 1.147 161 Y CB -0.406 37.968 38.460 -0.143 0.000 0.987 161 Y HN 0.090 nan 8.280 nan 0.000 0.509 162 M N 0.647 119.862 119.600 -0.642 0.000 2.132 162 M HA -0.158 4.322 4.480 0.000 0.000 0.263 162 M C 2.262 178.174 176.300 -0.646 0.000 1.065 162 M CA 2.167 56.978 55.300 -0.814 0.000 1.122 162 M CB -0.298 32.098 32.600 -0.340 0.000 1.365 162 M HN 0.348 nan 8.290 nan 0.000 0.411 163 R N -0.821 119.279 120.500 -0.667 0.000 2.237 163 R HA 0.012 4.352 4.340 0.000 0.000 0.219 163 R C 1.158 177.266 176.300 -0.320 0.000 1.080 163 R CA 1.483 57.258 56.100 -0.543 0.000 0.995 163 R CB -0.389 29.305 30.300 -1.009 0.000 0.875 163 R HN 0.098 nan 8.270 nan 0.000 0.462 164 S N -0.154 115.322 115.700 -0.372 0.000 2.603 164 S HA 0.365 4.835 4.470 0.000 0.000 0.232 164 S C 0.297 174.721 174.600 -0.292 0.000 1.016 164 S CA -0.161 57.882 58.200 -0.262 0.000 0.976 164 S CB 1.060 64.138 63.200 -0.203 0.000 0.921 164 S HN 0.505 nan 8.310 nan 0.000 0.516 165 A N 2.108 124.642 122.820 -0.476 0.000 2.540 165 A HA 0.343 4.663 4.320 0.000 0.000 0.239 165 A C 0.268 177.692 177.584 -0.266 0.000 1.061 165 A CA 0.498 52.235 52.037 -0.500 0.000 0.758 165 A CB 0.206 18.693 19.000 -0.855 0.000 0.991 165 A HN 0.165 nan 8.150 nan 0.000 0.502 166 E N 2.287 122.386 120.200 -0.167 0.000 2.244 166 E HA 0.410 4.760 4.350 0.000 0.000 0.260 166 E C -2.104 174.459 176.600 -0.063 0.000 0.884 166 E CA -1.271 55.070 56.400 -0.099 0.000 0.777 166 E CB 1.495 31.153 29.700 -0.070 0.000 1.197 166 E HN 0.747 nan 8.360 nan 0.000 0.416 167 P HA 0.139 nan 4.420 nan 0.000 0.275 167 P C 0.039 177.271 177.300 -0.114 0.000 1.266 167 P CA -0.495 62.561 63.100 -0.074 0.000 0.793 167 P CB 0.606 32.270 31.700 -0.060 0.000 1.074 168 S N -0.666 114.974 115.700 -0.101 0.000 2.558 168 S HA 0.066 4.536 4.470 0.000 0.000 0.288 168 S C 1.038 175.534 174.600 -0.173 0.000 1.318 168 S CA -0.273 57.854 58.200 -0.122 0.000 1.056 168 S CB -0.144 63.044 63.200 -0.019 0.000 0.853 168 S HN 0.342 nan 8.310 nan 0.000 0.505 169 V N 2.933 122.642 119.914 -0.342 0.000 3.578 169 V HA 0.464 4.584 4.120 0.000 0.000 0.290 169 V C 0.091 176.046 176.094 -0.231 0.000 1.376 169 V CA -0.239 61.891 62.300 -0.284 0.000 1.083 169 V CB -1.117 30.468 31.823 -0.396 0.000 0.911 169 V HN 0.657 nan 8.190 nan 0.000 0.433 170 F N 1.815 121.812 119.950 0.078 0.000 2.385 170 F HA 0.686 5.213 4.527 0.000 0.000 0.336 170 F C 0.299 176.149 175.800 0.084 0.000 1.100 170 F CA -0.802 57.275 58.000 0.128 0.000 1.116 170 F CB 1.723 40.789 39.000 0.110 0.000 1.166 170 F HN 0.041 nan 8.300 nan 0.000 0.511 171 V N 0.792 120.890 119.914 0.307 0.000 2.919 171 V HA 0.567 4.687 4.120 0.000 0.000 0.316 171 V C 0.361 176.552 176.094 0.161 0.000 1.077 171 V CA -1.048 61.338 62.300 0.143 0.000 0.977 171 V CB 2.104 33.935 31.823 0.013 0.000 1.039 171 V HN 0.841 nan 8.190 nan 0.000 0.441 172 R N 0.829 121.388 120.500 0.097 0.000 2.173 172 R HA 0.216 4.556 4.340 0.000 0.000 0.208 172 R C 0.631 176.992 176.300 0.102 0.000 1.035 172 R CA 1.118 57.275 56.100 0.096 0.000 1.004 172 R CB 0.290 30.628 30.300 0.063 0.000 0.917 172 R HN 0.976 nan 8.270 nan 0.000 0.462 173 T N -4.421 110.187 114.554 0.090 0.000 2.883 173 T HA 0.226 4.576 4.350 0.000 0.000 0.296 173 T C 0.858 175.626 174.700 0.112 0.000 1.117 173 T CA -0.807 61.355 62.100 0.104 0.000 1.006 173 T CB 2.078 70.990 68.868 0.073 0.000 1.191 173 T HN -0.208 nan 8.240 nan 0.000 0.508 174 T N 1.322 115.974 114.554 0.163 0.000 2.708 174 T HA -0.044 4.306 4.350 0.000 0.000 0.266 174 T C 2.430 177.190 174.700 0.100 0.000 1.037 174 T CA 1.710 63.934 62.100 0.207 0.000 1.146 174 T CB -0.904 68.111 68.868 0.245 0.000 0.865 174 T HN 0.869 nan 8.240 nan 0.000 0.435 175 A N 1.344 124.212 122.820 0.080 0.000 1.948 175 A HA -0.229 4.092 4.320 0.000 0.000 0.220 175 A C 2.208 179.786 177.584 -0.010 0.000 1.177 175 A CA 2.181 54.245 52.037 0.044 0.000 0.636 175 A CB -0.678 18.349 19.000 0.045 0.000 0.815 175 A HN 0.656 nan 8.150 nan 0.000 0.449 176 E N -0.795 119.385 120.200 -0.034 0.000 2.072 176 E HA -0.072 4.278 4.350 0.000 0.000 0.191 176 E C 2.102 178.588 176.600 -0.189 0.000 0.985 176 E CA 0.941 57.291 56.400 -0.084 0.000 0.801 176 E CB -0.430 29.235 29.700 -0.058 0.000 0.750 176 E HN 0.506 nan 8.360 nan 0.000 0.452 177 G N 0.513 109.110 108.800 -0.338 0.000 2.421 177 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 177 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 177 G C 1.653 176.297 174.900 -0.426 0.000 1.171 177 G CA 0.940 45.558 45.100 -0.803 0.000 0.775 177 G HN 0.232 nan 8.290 nan 0.000 0.543 178 V N 1.539 121.349 119.914 -0.174 0.000 2.343 178 V HA -0.121 3.999 4.120 0.000 0.000 0.247 178 V C 3.320 179.425 176.094 0.019 0.000 1.051 178 V CA 2.012 64.330 62.300 0.031 0.000 1.036 178 V CB -0.784 31.093 31.823 0.091 0.000 0.654 178 V HN 0.477 nan 8.190 nan 0.000 0.451 179 A N -0.184 122.622 122.820 -0.023 0.000 1.933 179 A HA -0.241 4.079 4.320 0.000 0.000 0.218 179 A C 2.396 179.959 177.584 -0.034 0.000 1.175 179 A CA 1.962 53.987 52.037 -0.021 0.000 0.628 179 A CB -0.537 18.444 19.000 -0.032 0.000 0.814 179 A HN 0.482 nan 8.150 nan 0.000 0.444 180 R N -0.464 119.983 120.500 -0.087 0.000 2.092 180 R HA -0.070 4.270 4.340 0.000 0.000 0.231 180 R C 1.896 178.212 176.300 0.027 0.000 1.119 180 R CA 1.514 57.524 56.100 -0.150 0.000 0.970 180 R CB -0.330 29.703 30.300 -0.445 0.000 0.864 180 R HN 0.313 nan 8.270 nan 0.000 0.440 181 V N 0.825 120.850 119.914 0.184 0.000 2.295 181 V HA -0.240 3.880 4.120 0.000 0.000 0.246 181 V C 2.281 178.455 176.094 0.134 0.000 1.049 181 V CA 1.972 64.424 62.300 0.254 0.000 1.024 181 V CB -0.459 31.508 31.823 0.239 0.000 0.648 181 V HN 0.366 nan 8.190 nan 0.000 0.447 182 R N -0.236 120.315 120.500 0.084 0.000 2.148 182 R HA -0.044 4.296 4.340 0.000 0.000 0.227 182 R C 2.052 178.375 176.300 0.039 0.000 1.103 182 R CA 0.737 56.870 56.100 0.056 0.000 0.983 182 R CB -0.071 30.253 30.300 0.040 0.000 0.874 182 R HN 0.353 nan 8.270 nan 0.000 0.451 183 K N -0.610 119.806 120.400 0.027 0.000 2.354 183 K HA 0.182 4.502 4.320 0.000 0.000 0.194 183 K C 1.150 177.760 176.600 0.016 0.000 1.038 183 K CA 0.385 56.678 56.287 0.011 0.000 1.052 183 K CB 0.979 33.472 32.500 -0.012 0.000 0.861 183 K HN -0.060 nan 8.250 nan 0.000 0.535 184 S N 1.002 116.725 115.700 0.038 0.000 2.575 184 S HA 0.070 4.540 4.470 0.000 0.000 0.215 184 S C -0.166 174.472 174.600 0.064 0.000 0.966 184 S CA -0.072 58.158 58.200 0.051 0.000 0.911 184 S CB -0.059 63.197 63.200 0.093 0.000 0.780 184 S HN 0.228 nan 8.310 nan 0.000 0.514 185 K N 0.809 121.242 120.400 0.056 0.000 3.419 185 K HA -0.187 4.133 4.320 0.000 0.000 0.272 185 K C 0.748 177.381 176.600 0.056 0.000 0.973 185 K CA 0.212 56.527 56.287 0.048 0.000 0.749 185 K CB -2.271 30.250 32.500 0.034 0.000 1.403 185 K HN 0.537 nan 8.250 nan 0.000 0.456 186 G N -0.062 108.780 108.800 0.070 0.000 2.155 186 G HA2 -0.347 3.613 3.960 0.000 0.000 0.257 186 G HA3 -0.347 3.613 3.960 0.000 0.000 0.257 186 G C 0.600 175.547 174.900 0.078 0.000 0.983 186 G CA 0.680 45.821 45.100 0.067 0.000 0.676 186 G HN 0.331 nan 8.290 nan 0.000 0.528 187 K N -1.106 119.357 120.400 0.106 0.000 2.358 187 K HA 0.269 4.589 4.320 0.000 0.000 0.200 187 K C -0.221 176.502 176.600 0.206 0.000 1.030 187 K CA -0.192 56.167 56.287 0.121 0.000 1.097 187 K CB 0.756 33.315 32.500 0.098 0.000 0.862 187 K HN 0.519 nan 8.250 nan 0.000 0.534 188 Y N 0.601 120.941 120.300 0.067 0.000 2.354 188 Y HA 0.484 5.034 4.550 0.000 0.000 0.330 188 Y C -1.406 174.568 175.900 0.124 0.000 1.011 188 Y CA -1.295 56.861 58.100 0.093 0.000 1.099 188 Y CB 1.513 40.010 38.460 0.062 0.000 1.179 188 Y HN -0.011 nan 8.280 nan 0.000 0.442 189 A N 5.209 127.784 122.820 -0.408 0.000 2.337 189 A HA 0.619 4.939 4.320 0.000 0.000 0.329 189 A C -2.343 174.986 177.584 -0.426 0.000 1.146 189 A CA -0.542 51.340 52.037 -0.259 0.000 0.800 189 A CB 0.682 19.618 19.000 -0.106 0.000 1.220 189 A HN 0.681 nan 8.150 nan 0.000 0.472 190 Y N 2.318 122.474 120.300 -0.241 0.000 2.328 190 Y HA 0.595 5.145 4.550 -0.000 0.000 0.336 190 Y C -1.104 174.816 175.900 0.033 0.000 0.960 190 Y CA -1.304 56.748 58.100 -0.080 0.000 1.134 190 Y CB 1.239 39.778 38.460 0.131 0.000 1.166 190 Y HN 0.553 nan 8.280 nan 0.000 0.464 191 L N 8.164 129.248 121.223 -0.230 0.000 2.265 191 L HA 0.576 4.916 4.340 0.000 0.000 0.288 191 L C -0.454 176.135 176.870 -0.468 0.000 1.058 191 L CA -0.256 54.462 54.840 -0.204 0.000 0.809 191 L CB 0.566 42.670 42.059 0.076 0.000 1.179 191 L HN 0.714 nan 8.230 nan 0.000 0.429 192 L N -0.243 120.765 121.223 -0.359 0.000 2.654 192 L HA 0.657 4.997 4.340 0.000 0.000 0.257 192 L C -1.067 175.728 176.870 -0.125 0.000 1.093 192 L CA -1.226 53.437 54.840 -0.296 0.000 0.903 192 L CB 1.480 43.304 42.059 -0.392 0.000 1.520 192 L HN 0.250 nan 8.230 nan 0.000 0.402 193 E N 0.722 120.890 120.200 -0.054 0.000 2.384 193 E HA 0.069 4.420 4.350 0.000 0.000 0.266 193 E C 0.954 177.562 176.600 0.013 0.000 1.012 193 E CA 0.447 56.828 56.400 -0.033 0.000 0.901 193 E CB 1.150 30.869 29.700 0.032 0.000 0.967 193 E HN 0.748 nan 8.360 nan 0.000 0.435 194 S N 2.190 117.870 115.700 -0.033 0.000 2.400 194 S HA -0.254 4.217 4.470 0.000 0.000 0.232 194 S C 1.760 176.415 174.600 0.092 0.000 1.025 194 S CA 1.784 59.985 58.200 0.002 0.000 0.993 194 S CB -0.904 62.262 63.200 -0.057 0.000 0.808 194 S HN 0.693 nan 8.310 nan 0.000 0.478 195 T N -0.199 114.427 114.554 0.121 0.000 2.777 195 T HA -0.051 4.299 4.350 0.000 0.000 0.266 195 T C 1.728 176.729 174.700 0.502 0.000 1.040 195 T CA 1.437 63.700 62.100 0.273 0.000 1.141 195 T CB -0.565 68.505 68.868 0.336 0.000 0.868 195 T HN 0.336 nan 8.240 nan 0.000 0.444 196 M N 2.279 122.111 119.600 0.386 0.000 2.175 196 M HA 0.098 4.578 4.480 0.000 0.000 0.264 196 M C 1.960 178.454 176.300 0.322 0.000 1.063 196 M CA 1.258 56.776 55.300 0.365 0.000 1.119 196 M CB -1.098 31.676 32.600 0.290 0.000 1.377 196 M HN 0.199 nan 8.290 nan 0.000 0.415 197 N N 0.868 119.712 118.700 0.240 0.000 2.069 197 N HA -0.221 4.519 4.740 0.000 0.000 0.191 197 N C 1.481 177.117 175.510 0.210 0.000 1.031 197 N CA 2.052 55.215 53.050 0.189 0.000 0.852 197 N CB -0.335 38.222 38.487 0.117 0.000 1.018 197 N HN 0.738 nan 8.380 nan 0.000 0.423 198 E N -1.647 118.712 120.200 0.264 0.000 2.347 198 E HA -0.191 4.159 4.350 0.000 0.000 0.196 198 E C 1.682 178.495 176.600 0.355 0.000 1.008 198 E CA 0.549 57.125 56.400 0.292 0.000 0.852 198 E CB -0.532 29.341 29.700 0.289 0.000 0.783 198 E HN 0.520 nan 8.360 nan 0.000 0.505 199 Y N 1.976 122.425 120.300 0.248 0.000 2.184 199 Y HA -0.082 4.468 4.550 -0.000 0.000 0.290 199 Y C 2.094 177.961 175.900 -0.055 0.000 1.129 199 Y CA 1.080 59.126 58.100 -0.090 0.000 1.144 199 Y CB -0.022 38.230 38.460 -0.347 0.000 0.995 199 Y HN -0.062 nan 8.280 nan 0.000 0.513 200 I N 0.822 121.380 120.570 -0.019 0.000 2.286 200 I HA -0.266 3.904 4.170 0.000 0.000 0.248 200 I C 2.333 178.407 176.117 -0.072 0.000 1.115 200 I CA 1.640 62.890 61.300 -0.084 0.000 1.392 200 I CB -1.334 36.714 38.000 0.079 0.000 1.065 200 I HN 0.406 nan 8.210 nan 0.000 0.418 201 E N 0.609 120.815 120.200 0.011 0.000 2.267 201 E HA -0.222 4.128 4.350 0.000 0.000 0.197 201 E C 1.479 178.079 176.600 0.001 0.000 0.998 201 E CA 0.893 57.315 56.400 0.036 0.000 0.830 201 E CB 0.241 30.000 29.700 0.097 0.000 0.751 201 E HN 0.436 nan 8.360 nan 0.000 0.491 202 Q N 0.209 119.965 119.800 -0.074 0.000 2.280 202 Q HA 0.104 4.444 4.340 0.000 0.000 0.201 202 Q C -0.184 175.703 176.000 -0.189 0.000 0.890 202 Q CA 0.168 55.914 55.803 -0.096 0.000 0.947 202 Q CB 0.663 29.340 28.738 -0.103 0.000 1.081 202 Q HN 0.054 nan 8.270 nan 0.000 0.502 203 R N 0.893 121.261 120.500 -0.221 0.000 2.474 203 R HA 0.368 4.708 4.340 0.000 0.000 0.295 203 R C 0.112 176.355 176.300 -0.095 0.000 0.980 203 R CA -0.548 55.427 56.100 -0.208 0.000 0.934 203 R CB 1.282 31.419 30.300 -0.271 0.000 1.101 203 R HN -0.033 nan 8.270 nan 0.000 0.469 204 K N 2.654 123.014 120.400 -0.067 0.000 2.414 204 K HA 0.063 4.383 4.320 0.000 0.000 0.272 204 K C -1.441 175.146 176.600 -0.021 0.000 0.993 204 K CA -0.984 55.284 56.287 -0.031 0.000 0.964 204 K CB 0.453 32.942 32.500 -0.019 0.000 0.925 204 K HN 0.301 nan 8.250 nan 0.000 0.487 205 P HA 0.158 nan 4.420 nan 0.000 0.253 205 P C -0.809 176.493 177.300 0.003 0.000 1.459 205 P CA -0.177 62.923 63.100 -0.000 0.000 0.908 205 P CB -0.307 31.396 31.700 0.006 0.000 1.470 206 c N 0.932 119.531 118.600 -0.002 0.000 4.350 206 c HA -0.112 4.458 4.570 0.000 0.000 0.302 206 c C 1.100 175.201 174.090 0.018 0.000 1.390 206 c CA 1.017 57.349 56.329 0.006 0.000 2.016 206 c CB -2.958 39.557 42.510 0.008 0.000 1.271 206 c HN 0.525 nan 8.230 nan 0.000 0.760 207 D N -0.492 119.921 120.400 0.022 0.000 2.398 207 D HA 0.166 4.806 4.640 0.000 0.000 0.210 207 D C 0.627 176.951 176.300 0.041 0.000 1.094 207 D CA 0.794 54.812 54.000 0.030 0.000 0.839 207 D CB -0.009 40.809 40.800 0.029 0.000 0.963 207 D HN 0.696 nan 8.370 nan 0.000 0.506 208 T N -2.422 112.159 114.554 0.045 0.000 2.940 208 T HA 0.676 5.026 4.350 0.000 0.000 0.288 208 T C -0.215 174.520 174.700 0.059 0.000 1.033 208 T CA -0.987 61.149 62.100 0.061 0.000 1.033 208 T CB 2.319 71.233 68.868 0.076 0.000 1.079 208 T HN 0.104 nan 8.240 nan 0.000 0.496 209 M N 1.342 120.981 119.600 0.064 0.000 2.433 209 M HA 0.501 4.981 4.480 0.000 0.000 0.290 209 M C -1.428 174.910 176.300 0.064 0.000 1.173 209 M CA -0.762 54.574 55.300 0.060 0.000 0.905 209 M CB 2.300 34.928 32.600 0.047 0.000 1.692 209 M HN 0.818 nan 8.290 nan 0.000 0.462 210 K N 4.103 124.543 120.400 0.067 0.000 2.248 210 K HA 0.618 4.938 4.320 0.000 0.000 0.281 210 K C -1.335 175.289 176.600 0.041 0.000 1.054 210 K CA -0.601 55.722 56.287 0.061 0.000 0.903 210 K CB 0.864 33.410 32.500 0.077 0.000 1.077 210 K HN 0.570 nan 8.250 nan 0.000 0.474 211 V N 0.490 120.421 119.914 0.028 0.000 3.001 211 V HA 0.906 5.026 4.120 0.000 0.000 0.314 211 V C 0.048 176.148 176.094 0.009 0.000 1.099 211 V CA -0.078 62.232 62.300 0.017 0.000 0.989 211 V CB 0.977 32.806 31.823 0.011 0.000 1.040 211 V HN 1.038 nan 8.190 nan 0.000 0.434 212 G N 1.068 109.872 108.800 0.008 0.000 2.787 212 G HA2 0.358 4.318 3.960 0.000 0.000 0.685 212 G HA3 0.358 4.318 3.960 0.000 0.000 0.685 212 G C 0.195 175.097 174.900 0.003 0.000 1.437 212 G CA -0.131 44.974 45.100 0.008 0.000 0.872 212 G HN 2.159 nan 8.290 nan 0.000 0.566 213 G N 0.204 109.007 108.800 0.004 0.000 2.572 213 G HA2 0.484 4.444 3.960 0.000 0.000 0.261 213 G HA3 0.484 4.444 3.960 0.000 0.000 0.261 213 G C 0.299 175.184 174.900 -0.026 0.000 1.197 213 G CA -0.150 44.944 45.100 -0.009 0.000 0.870 213 G HN 0.882 nan 8.290 nan 0.000 0.548 214 N N -0.181 118.484 118.700 -0.059 0.000 2.454 214 N HA 0.026 4.766 4.740 0.000 0.000 0.254 214 N C 1.510 176.940 175.510 -0.133 0.000 1.228 214 N CA -0.214 52.767 53.050 -0.114 0.000 0.900 214 N CB 1.353 39.755 38.487 -0.142 0.000 1.089 214 N HN 0.349 nan 8.380 nan 0.000 0.449 215 L N 0.063 121.138 121.223 -0.248 0.000 2.162 215 L HA 0.013 4.354 4.340 0.000 0.000 0.205 215 L C 0.691 177.269 176.870 -0.487 0.000 1.086 215 L CA 0.799 55.435 54.840 -0.340 0.000 0.778 215 L CB -0.265 41.410 42.059 -0.640 0.000 0.928 215 L HN 0.604 nan 8.230 nan 0.000 0.446 216 D N -0.964 119.067 120.400 -0.615 0.000 2.758 216 D HA 0.384 5.024 4.640 0.000 0.000 0.279 216 D C -0.661 175.440 176.300 -0.331 0.000 1.111 216 D CA -0.478 53.226 54.000 -0.494 0.000 1.109 216 D CB 1.528 41.866 40.800 -0.770 0.000 1.428 216 D HN -0.073 nan 8.370 nan 0.000 0.586 217 S N -1.703 113.838 115.700 -0.264 0.000 2.548 217 S HA 0.713 5.183 4.470 0.000 0.000 0.276 217 S C -0.616 173.843 174.600 -0.235 0.000 1.129 217 S CA -0.888 57.172 58.200 -0.234 0.000 0.931 217 S CB 2.183 65.278 63.200 -0.175 0.000 1.068 217 S HN 0.891 nan 8.310 nan 0.000 0.480 218 K N 0.883 121.117 120.400 -0.277 0.000 2.428 218 K HA 0.873 5.193 4.320 0.000 0.000 0.279 218 K C -0.553 175.825 176.600 -0.370 0.000 1.041 218 K CA -1.168 54.943 56.287 -0.293 0.000 0.887 218 K CB 1.144 33.469 32.500 -0.292 0.000 1.535 218 K HN 0.909 nan 8.250 nan 0.000 0.417 219 G N -0.075 108.483 108.800 -0.404 0.000 2.660 219 G HA2 0.560 4.520 3.960 0.000 0.000 0.294 219 G HA3 0.560 4.520 3.960 0.000 0.000 0.294 219 G C -1.952 172.649 174.900 -0.498 0.000 1.369 219 G CA -0.620 44.189 45.100 -0.486 0.000 0.912 219 G HN 0.306 nan 8.290 nan 0.000 0.479 220 Y N -0.100 119.905 120.300 -0.491 0.000 2.323 220 Y HA 0.659 5.209 4.550 0.000 0.000 0.331 220 Y C 0.920 176.517 175.900 -0.505 0.000 1.092 220 Y CA -0.941 56.833 58.100 -0.544 0.000 1.150 220 Y CB 1.988 39.989 38.460 -0.765 0.000 1.200 220 Y HN 0.676 nan 8.280 nan 0.000 0.472 221 G N 2.739 111.579 108.800 0.068 0.000 2.481 221 G HA2 0.599 4.559 3.960 0.000 0.000 0.315 221 G HA3 0.599 4.559 3.960 0.000 0.000 0.315 221 G C -1.223 174.060 174.900 0.639 0.000 1.231 221 G CA -0.830 44.485 45.100 0.358 0.000 0.968 221 G HN 0.397 nan 8.290 nan 0.000 0.482 222 I N 1.223 122.116 120.570 0.537 0.000 2.441 222 I HA 0.454 4.624 4.170 0.000 0.000 0.287 222 I C 0.694 176.911 176.117 0.168 0.000 1.049 222 I CA -0.529 60.947 61.300 0.293 0.000 1.381 222 I CB 0.876 38.965 38.000 0.149 0.000 1.409 222 I HN 0.511 nan 8.210 nan 0.000 0.523 223 A N 5.521 128.335 122.820 -0.010 0.000 2.350 223 A HA 0.872 5.192 4.320 0.000 0.000 0.324 223 A C -0.033 177.420 177.584 -0.218 0.000 1.118 223 A CA -0.387 51.483 52.037 -0.277 0.000 0.783 223 A CB 1.410 20.068 19.000 -0.570 0.000 1.236 223 A HN 0.779 nan 8.150 nan 0.000 0.457 224 T N -0.428 113.979 114.554 -0.245 0.000 2.883 224 T HA 0.785 5.135 4.350 0.000 0.000 0.296 224 T C -3.188 171.377 174.700 -0.225 0.000 1.117 224 T CA -2.080 59.903 62.100 -0.196 0.000 1.006 224 T CB 1.514 70.298 68.868 -0.139 0.000 1.191 224 T HN 0.315 nan 8.240 nan 0.000 0.508 225 P HA 0.213 nan 4.420 nan 0.000 0.270 225 P C -0.432 176.771 177.300 -0.161 0.000 1.223 225 P CA -0.555 62.428 63.100 -0.194 0.000 0.785 225 P CB 0.364 31.969 31.700 -0.159 0.000 0.923 226 K N 1.394 121.700 120.400 -0.158 0.000 2.416 226 K HA 0.234 4.554 4.320 0.000 0.000 0.283 226 K C 1.188 177.736 176.600 -0.087 0.000 1.037 226 K CA 0.961 57.178 56.287 -0.117 0.000 0.995 226 K CB -0.468 31.965 32.500 -0.110 0.000 0.938 226 K HN 0.877 nan 8.250 nan 0.000 0.475 227 G N 1.867 110.626 108.800 -0.069 0.000 2.159 227 G HA2 -0.280 3.680 3.960 0.000 0.000 0.256 227 G HA3 -0.280 3.680 3.960 0.000 0.000 0.256 227 G C 0.218 175.086 174.900 -0.054 0.000 0.977 227 G CA 0.446 45.515 45.100 -0.052 0.000 0.652 227 G HN 0.583 nan 8.290 nan 0.000 0.531 228 S N 0.270 115.929 115.700 -0.068 0.000 2.549 228 S HA 0.485 4.955 4.470 0.000 0.000 0.279 228 S C 1.884 176.451 174.600 -0.055 0.000 1.321 228 S CA 0.842 58.999 58.200 -0.071 0.000 1.054 228 S CB 0.843 63.987 63.200 -0.094 0.000 0.899 228 S HN 1.426 nan 8.310 nan 0.000 0.497 229 S N 4.376 120.046 115.700 -0.050 0.000 2.555 229 S HA -0.022 4.448 4.470 0.000 0.000 0.230 229 S C 1.380 175.961 174.600 -0.031 0.000 0.978 229 S CA 0.267 58.447 58.200 -0.034 0.000 0.934 229 S CB -0.243 62.939 63.200 -0.030 0.000 0.766 229 S HN 0.645 nan 8.310 nan 0.000 0.533 230 L N 1.711 122.901 121.223 -0.055 0.000 2.477 230 L HA 0.422 4.762 4.340 0.000 0.000 0.220 230 L C 2.262 179.120 176.870 -0.020 0.000 1.106 230 L CA 0.883 55.692 54.840 -0.053 0.000 0.851 230 L CB -0.846 41.130 42.059 -0.139 0.000 0.994 230 L HN 0.369 nan 8.230 nan 0.000 0.462 231 G N -0.339 108.444 108.800 -0.029 0.000 2.446 231 G HA2 -0.385 3.575 3.960 0.000 0.000 0.217 231 G HA3 -0.385 3.575 3.960 0.000 0.000 0.217 231 G C 1.465 176.374 174.900 0.016 0.000 1.168 231 G CA 1.002 46.093 45.100 -0.016 0.000 0.771 231 G HN 0.449 nan 8.290 nan 0.000 0.551 232 N N 0.983 119.694 118.700 0.019 0.000 2.058 232 N HA -0.008 4.732 4.740 0.000 0.000 0.191 232 N C 2.417 177.964 175.510 0.061 0.000 1.037 232 N CA 1.779 54.850 53.050 0.034 0.000 0.848 232 N CB -0.423 38.081 38.487 0.028 0.000 1.021 232 N HN 0.242 nan 8.380 nan 0.000 0.422 233 A N -0.195 122.673 122.820 0.079 0.000 1.933 233 A HA -0.055 4.265 4.320 0.000 0.000 0.218 233 A C 2.389 180.067 177.584 0.157 0.000 1.175 233 A CA 1.430 53.550 52.037 0.139 0.000 0.628 233 A CB -0.807 18.279 19.000 0.143 0.000 0.814 233 A HN 0.196 nan 8.150 nan 0.000 0.444 234 V N 0.755 120.737 119.914 0.113 0.000 2.427 234 V HA -0.226 3.894 4.120 0.000 0.000 0.248 234 V C 2.424 178.548 176.094 0.050 0.000 1.051 234 V CA 2.211 64.566 62.300 0.090 0.000 1.048 234 V CB -0.996 30.870 31.823 0.072 0.000 0.666 234 V HN 0.755 nan 8.190 nan 0.000 0.456 235 N N 0.429 119.160 118.700 0.052 0.000 2.084 235 N HA -0.131 4.609 4.740 0.000 0.000 0.190 235 N C 1.665 177.188 175.510 0.022 0.000 1.030 235 N CA 1.629 54.707 53.050 0.047 0.000 0.849 235 N CB -0.280 38.236 38.487 0.048 0.000 1.012 235 N HN 0.437 nan 8.380 nan 0.000 0.423 236 L N -0.333 120.904 121.223 0.023 0.000 2.141 236 L HA -0.039 4.301 4.340 0.000 0.000 0.209 236 L C 2.426 179.209 176.870 -0.146 0.000 1.094 236 L CA 1.047 55.886 54.840 -0.003 0.000 0.763 236 L CB -0.627 41.479 42.059 0.078 0.000 0.908 236 L HN 0.225 nan 8.230 nan 0.000 0.437 237 A N -0.054 122.620 122.820 -0.244 0.000 1.877 237 A HA -0.147 4.173 4.320 0.000 0.000 0.216 237 A C 2.358 179.795 177.584 -0.245 0.000 1.186 237 A CA 1.763 53.487 52.037 -0.522 0.000 0.620 237 A CB -0.827 17.986 19.000 -0.312 0.000 0.822 237 A HN 0.165 nan 8.150 nan 0.000 0.443 238 V N 0.263 120.121 119.914 -0.093 0.000 2.287 238 V HA -0.284 3.836 4.120 0.000 0.000 0.248 238 V C 2.596 178.689 176.094 -0.001 0.000 1.053 238 V CA 2.069 64.365 62.300 -0.006 0.000 1.027 238 V CB -0.826 31.047 31.823 0.085 0.000 0.646 238 V HN 0.573 nan 8.190 nan 0.000 0.447 239 L N -0.293 120.922 121.223 -0.013 0.000 2.042 239 L HA -0.235 4.105 4.340 0.000 0.000 0.210 239 L C 2.602 179.456 176.870 -0.026 0.000 1.076 239 L CA 2.044 56.880 54.840 -0.007 0.000 0.749 239 L CB -0.658 41.399 42.059 -0.004 0.000 0.893 239 L HN 0.324 nan 8.230 nan 0.000 0.432 240 K N 0.684 121.040 120.400 -0.075 0.000 2.026 240 K HA -0.171 4.149 4.320 0.000 0.000 0.208 240 K C 2.146 178.714 176.600 -0.053 0.000 1.048 240 K CA 1.297 57.539 56.287 -0.075 0.000 0.929 240 K CB -0.077 32.331 32.500 -0.154 0.000 0.713 240 K HN 0.221 nan 8.250 nan 0.000 0.439 241 L N 0.931 122.112 121.223 -0.069 0.000 2.141 241 L HA -0.162 4.178 4.340 0.000 0.000 0.209 241 L C 2.250 179.123 176.870 0.005 0.000 1.094 241 L CA 1.000 55.819 54.840 -0.035 0.000 0.763 241 L CB -0.482 41.547 42.059 -0.050 0.000 0.908 241 L HN 0.311 nan 8.230 nan 0.000 0.437 242 N N 0.373 119.084 118.700 0.019 0.000 2.216 242 N HA -0.184 4.556 4.740 0.000 0.000 0.183 242 N C 1.722 177.246 175.510 0.022 0.000 1.017 242 N CA 1.272 54.345 53.050 0.038 0.000 0.861 242 N CB 0.120 38.634 38.487 0.045 0.000 0.986 242 N HN 0.289 nan 8.380 nan 0.000 0.428 243 E N -0.502 119.705 120.200 0.010 0.000 2.285 243 E HA -0.056 4.294 4.350 0.000 0.000 0.194 243 E C 1.454 178.060 176.600 0.009 0.000 0.997 243 E CA 0.485 56.890 56.400 0.008 0.000 0.845 243 E CB 0.053 29.756 29.700 0.005 0.000 0.782 243 E HN 0.536 nan 8.360 nan 0.000 0.491 244 Q N -0.710 119.095 119.800 0.009 0.000 2.451 244 Q HA 0.046 4.386 4.340 0.000 0.000 0.206 244 Q C 0.942 176.952 176.000 0.016 0.000 0.947 244 Q CA 0.487 56.297 55.803 0.011 0.000 0.937 244 Q CB 0.788 29.530 28.738 0.008 0.000 1.025 244 Q HN 0.382 nan 8.270 nan 0.000 0.511 245 G N 0.679 109.492 108.800 0.021 0.000 2.143 245 G HA2 -0.247 3.713 3.960 0.000 0.000 0.249 245 G HA3 -0.247 3.713 3.960 0.000 0.000 0.249 245 G C 0.555 175.479 174.900 0.040 0.000 0.981 245 G CA 0.120 45.238 45.100 0.030 0.000 0.665 245 G HN 0.330 nan 8.290 nan 0.000 0.528 246 L N 0.145 121.387 121.223 0.033 0.000 2.056 246 L HA 0.192 4.532 4.340 0.000 0.000 0.207 246 L C 2.894 179.795 176.870 0.053 0.000 1.078 246 L CA 2.192 57.049 54.840 0.029 0.000 0.749 246 L CB -0.863 41.197 42.059 0.003 0.000 0.901 246 L HN 0.484 nan 8.230 nan 0.000 0.433 247 L N -0.823 120.447 121.223 0.078 0.000 2.093 247 L HA -0.203 4.137 4.340 0.000 0.000 0.208 247 L C 2.164 179.161 176.870 0.211 0.000 1.085 247 L CA 1.031 55.967 54.840 0.160 0.000 0.755 247 L CB -0.577 41.605 42.059 0.205 0.000 0.904 247 L HN 0.241 nan 8.230 nan 0.000 0.435 248 D N 0.046 120.528 120.400 0.137 0.000 2.183 248 D HA -0.148 4.492 4.640 0.000 0.000 0.203 248 D C 2.131 178.516 176.300 0.142 0.000 0.969 248 D CA 0.946 55.019 54.000 0.121 0.000 0.842 248 D CB 0.099 40.941 40.800 0.070 0.000 0.957 248 D HN 0.217 nan 8.370 nan 0.000 0.484 249 K N 0.217 120.690 120.400 0.122 0.000 2.103 249 K HA -0.088 4.232 4.320 0.000 0.000 0.204 249 K C 2.020 178.723 176.600 0.172 0.000 1.052 249 K CA 0.311 56.668 56.287 0.118 0.000 0.945 249 K CB 0.040 32.583 32.500 0.072 0.000 0.722 249 K HN -0.024 nan 8.250 nan 0.000 0.443 250 L N 1.489 122.836 121.223 0.207 0.000 2.056 250 L HA -0.168 4.172 4.340 0.000 0.000 0.207 250 L C 2.276 179.534 176.870 0.646 0.000 1.078 250 L CA 1.663 56.702 54.840 0.331 0.000 0.749 250 L CB -0.630 41.464 42.059 0.058 0.000 0.901 250 L HN 0.042 nan 8.230 nan 0.000 0.433 251 K N 0.032 120.772 120.400 0.566 0.000 2.009 251 K HA -0.233 4.087 4.320 0.000 0.000 0.210 251 K C 2.010 178.860 176.600 0.416 0.000 1.049 251 K CA 1.911 58.411 56.287 0.355 0.000 0.929 251 K CB -0.500 32.019 32.500 0.032 0.000 0.714 251 K HN 0.253 nan 8.250 nan 0.000 0.440 252 N N 0.376 119.287 118.700 0.352 0.000 2.223 252 N HA -0.168 4.572 4.740 0.000 0.000 0.185 252 N C 1.570 177.278 175.510 0.330 0.000 1.016 252 N CA 1.465 54.756 53.050 0.403 0.000 0.863 252 N CB -0.065 38.572 38.487 0.250 0.000 0.983 252 N HN 0.331 nan 8.380 nan 0.000 0.429 253 K N -0.953 119.581 120.400 0.223 0.000 2.025 253 K HA -0.131 4.189 4.320 0.000 0.000 0.207 253 K C 1.342 177.893 176.600 -0.081 0.000 1.049 253 K CA 1.440 57.715 56.287 -0.020 0.000 0.933 253 K CB -0.248 32.130 32.500 -0.202 0.000 0.714 253 K HN 0.295 nan 8.250 nan 0.000 0.438 254 W N -0.876 120.609 121.300 0.308 0.000 2.737 254 W HA 0.078 4.738 4.660 -0.000 0.000 0.262 254 W C 1.932 178.510 176.519 0.099 0.000 1.282 254 W CA -0.527 56.927 57.345 0.183 0.000 1.386 254 W CB 0.052 29.595 29.460 0.138 0.000 1.099 254 W HN 0.179 nan 8.180 nan 0.000 0.621 255 W N -1.784 119.587 121.300 0.117 0.000 2.601 255 W HA -0.047 4.613 4.660 -0.000 0.000 0.292 255 W C 1.440 177.761 176.519 -0.330 0.000 1.153 255 W CA 1.038 58.278 57.345 -0.176 0.000 1.448 255 W CB -0.697 28.398 29.460 -0.607 0.000 1.113 255 W HN -0.077 nan 8.180 nan 0.000 0.548 256 Y N -0.327 120.179 120.300 0.343 0.000 2.539 256 Y HA 0.030 4.580 4.550 -0.000 0.000 0.284 256 Y C 2.041 178.002 175.900 0.102 0.000 1.134 256 Y CA 0.284 58.496 58.100 0.187 0.000 1.251 256 Y CB -0.945 37.610 38.460 0.159 0.000 1.260 256 Y HN -0.255 nan 8.280 nan 0.000 0.528 257 D N 0.750 121.282 120.400 0.219 0.000 2.144 257 D HA -0.098 4.542 4.640 0.000 0.000 0.200 257 D C 1.062 177.380 176.300 0.031 0.000 0.978 257 D CA 1.351 55.405 54.000 0.090 0.000 0.833 257 D CB -0.104 40.712 40.800 0.026 0.000 0.961 257 D HN 0.303 nan 8.370 nan 0.000 0.470 258 K N 0.454 120.864 120.400 0.017 0.000 2.410 258 K HA 0.231 4.551 4.320 0.000 0.000 0.200 258 K C 0.890 177.504 176.600 0.024 0.000 1.023 258 K CA -0.316 55.972 56.287 0.000 0.000 1.149 258 K CB 1.033 33.519 32.500 -0.024 0.000 0.859 258 K HN -0.039 nan 8.250 nan 0.000 0.514 259 G N 1.000 109.826 108.800 0.043 0.000 2.594 259 G HA2 -0.037 3.923 3.960 0.000 0.000 0.243 259 G HA3 -0.037 3.923 3.960 0.000 0.000 0.243 259 G C 0.072 174.976 174.900 0.008 0.000 1.229 259 G CA -0.295 44.815 45.100 0.017 0.000 0.843 259 G HN 0.248 nan 8.290 nan 0.000 0.578 260 E N -0.574 119.614 120.200 -0.020 0.000 2.526 260 E HA 0.128 4.478 4.350 0.000 0.000 0.208 260 E C 0.220 176.820 176.600 0.000 0.000 0.997 260 E CA -0.268 56.124 56.400 -0.013 0.000 0.961 260 E CB 0.570 30.250 29.700 -0.034 0.000 1.030 260 E HN 0.374 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.608 118.600 0.013 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.343 56.329 0.024 0.000 1.963 261 c CB 0.000 42.525 42.510 0.026 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568