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 1mqj_1_A 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 KWWYDKGEcG 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 0.000 175.522 175.510 0.020 0.000 1.280 3 N CA 0.000 53.065 53.050 0.025 0.000 0.885 3 N CB 0.000 38.514 38.487 0.046 0.000 1.341 4 K N -0.219 120.190 120.400 0.014 0.000 2.385 4 K HA 0.757 5.066 4.320 -0.019 0.000 0.248 4 K C -0.282 176.327 176.600 0.015 0.000 0.955 4 K CA -0.654 55.638 56.287 0.009 0.000 0.816 4 K CB 0.746 33.242 32.500 -0.007 0.000 1.250 4 K HN 0.443 nan 8.250 nan 0.000 0.434 5 T N 1.858 116.425 114.554 0.022 0.000 2.902 5 T HA 0.241 4.579 4.350 -0.019 0.000 0.301 5 T C 0.326 175.032 174.700 0.010 0.000 1.012 5 T CA -0.203 61.921 62.100 0.040 0.000 1.151 5 T CB 0.274 69.160 68.868 0.030 0.000 0.946 5 T HN 0.408 nan 8.240 nan 0.000 0.542 6 V N 5.017 124.938 119.914 0.012 0.000 2.488 6 V HA 0.139 4.248 4.120 -0.019 0.000 0.277 6 V C 0.451 176.544 176.094 -0.003 0.000 1.046 6 V CA -0.549 61.691 62.300 -0.100 0.000 0.986 6 V CB 1.226 32.802 31.823 -0.412 0.000 0.989 6 V HN 0.661 nan 8.190 nan 0.000 0.475 7 V N 6.561 126.453 119.914 -0.037 0.000 2.385 7 V HA 0.248 4.356 4.120 -0.019 0.000 0.269 7 V C 0.117 176.201 176.094 -0.016 0.000 1.043 7 V CA -0.309 61.989 62.300 -0.003 0.000 0.906 7 V CB 1.386 33.199 31.823 -0.017 0.000 0.995 7 V HN 0.611 nan 8.190 nan 0.000 0.467 8 V N 4.409 124.342 119.914 0.032 0.000 2.394 8 V HA 0.392 4.501 4.120 -0.019 0.000 0.282 8 V C 0.433 176.511 176.094 -0.027 0.000 1.031 8 V CA -0.202 62.100 62.300 0.004 0.000 0.881 8 V CB 1.771 33.629 31.823 0.058 0.000 0.982 8 V HN 0.903 nan 8.190 nan 0.000 0.451 9 T N 3.617 118.136 114.554 -0.059 0.000 2.867 9 T HA 0.649 4.988 4.350 -0.019 0.000 0.282 9 T C -0.294 174.344 174.700 -0.104 0.000 1.000 9 T CA 0.012 62.065 62.100 -0.078 0.000 1.042 9 T CB 1.438 70.262 68.868 -0.074 0.000 0.973 9 T HN 0.930 nan 8.240 nan 0.000 0.465 10 T N 3.331 117.800 114.554 -0.141 0.000 2.671 10 T HA 0.687 5.026 4.350 -0.019 0.000 0.300 10 T C -1.738 172.834 174.700 -0.214 0.000 1.238 10 T CA -0.653 61.344 62.100 -0.171 0.000 1.020 10 T CB 1.163 69.928 68.868 -0.172 0.000 1.503 10 T HN 0.688 nan 8.240 nan 0.000 0.497 11 I N 1.284 121.711 120.570 -0.239 0.000 2.769 11 I HA 0.536 4.695 4.170 -0.019 0.000 0.298 11 I C -1.149 174.851 176.117 -0.196 0.000 1.128 11 I CA -1.326 59.817 61.300 -0.261 0.000 1.031 11 I CB 1.772 39.509 38.000 -0.437 0.000 1.235 11 I HN 0.578 nan 8.210 nan 0.000 0.423 12 L N 5.829 126.961 121.223 -0.152 0.000 2.433 12 L HA 0.293 4.622 4.340 -0.019 0.000 0.284 12 L C -0.666 176.176 176.870 -0.047 0.000 1.120 12 L CA 0.364 55.148 54.840 -0.093 0.000 0.879 12 L CB -0.119 41.901 42.059 -0.065 0.000 1.232 12 L HN 0.485 nan 8.230 nan 0.000 0.454 13 E N 2.140 122.332 120.200 -0.015 0.000 2.313 13 E HA 0.267 4.606 4.350 -0.019 0.000 0.280 13 E C -1.157 175.483 176.600 0.067 0.000 0.898 13 E CA -0.348 56.094 56.400 0.070 0.000 0.803 13 E CB 1.513 31.280 29.700 0.112 0.000 1.286 13 E HN 0.351 nan 8.360 nan 0.000 0.401 14 S N 5.670 121.342 115.700 -0.047 0.000 2.565 14 S HA 0.290 4.748 4.470 -0.019 0.000 0.276 14 S C -1.891 172.241 174.600 -0.781 0.000 1.326 14 S CA -0.820 57.178 58.200 -0.336 0.000 1.045 14 S CB 0.979 64.058 63.200 -0.203 0.000 0.918 14 S HN 0.509 nan 8.310 nan 0.000 0.505 15 P HA 0.208 nan 4.420 nan 0.000 0.262 15 P C -0.135 176.647 177.300 -0.863 0.000 1.651 15 P CA -0.103 62.332 63.100 -1.107 0.000 1.119 15 P CB -0.043 30.855 31.700 -1.336 0.000 1.552 16 Y N 0.029 120.076 120.300 -0.420 0.000 2.153 16 Y HA 0.003 4.540 4.550 -0.021 0.000 0.289 16 Y C 1.423 177.155 175.900 -0.280 0.000 1.127 16 Y CA 0.987 58.946 58.100 -0.236 0.000 1.131 16 Y CB -0.296 38.100 38.460 -0.107 0.000 0.995 16 Y HN -0.242 nan 8.280 nan 0.000 0.505 17 V N 1.276 121.137 119.914 -0.088 0.000 2.612 17 V HA 0.369 4.478 4.120 -0.019 0.000 0.301 17 V C -0.646 175.382 176.094 -0.110 0.000 1.059 17 V CA -0.933 61.287 62.300 -0.133 0.000 0.886 17 V CB 1.759 33.495 31.823 -0.144 0.000 1.007 17 V HN 0.105 nan 8.190 nan 0.000 0.426 18 M N 4.701 124.253 119.600 -0.080 0.000 2.550 18 M HA 0.644 5.113 4.480 -0.019 0.000 0.292 18 M C -1.008 175.325 176.300 0.053 0.000 1.221 18 M CA -0.767 54.516 55.300 -0.028 0.000 0.873 18 M CB 2.490 35.060 32.600 -0.049 0.000 1.727 18 M HN 0.339 nan 8.290 nan 0.000 0.459 19 M N 2.016 121.622 119.600 0.010 0.000 2.185 19 M HA 0.337 4.806 4.480 -0.019 0.000 0.357 19 M C -0.183 176.116 176.300 -0.002 0.000 1.260 19 M CA 0.073 55.335 55.300 -0.063 0.000 1.124 19 M CB 0.155 32.527 32.600 -0.380 0.000 1.600 19 M HN 0.550 nan 8.290 nan 0.000 0.467 20 K N 1.907 122.331 120.400 0.040 0.000 2.276 20 K HA 0.165 4.474 4.320 -0.019 0.000 0.259 20 K C 1.478 178.175 176.600 0.163 0.000 1.001 20 K CA 0.209 56.551 56.287 0.093 0.000 0.927 20 K CB 0.401 32.944 32.500 0.072 0.000 0.969 20 K HN 0.689 nan 8.250 nan 0.000 0.490 21 K N 1.028 121.504 120.400 0.126 0.000 2.015 21 K HA -0.244 4.065 4.320 -0.019 0.000 0.216 21 K C 1.624 178.289 176.600 0.108 0.000 1.052 21 K CA 2.588 58.948 56.287 0.122 0.000 0.937 21 K CB -1.904 nan 32.500 nan 0.000 0.719 21 K HN 0.829 nan 8.250 nan 0.000 0.446 22 N N 1.665 120.391 118.700 0.044 0.000 2.575 22 N HA 0.125 4.854 4.740 -0.019 0.000 0.275 22 N C 1.140 176.598 175.510 -0.087 0.000 1.202 22 N CA 0.506 53.528 53.050 -0.047 0.000 0.945 22 N CB -0.971 nan 38.487 nan 0.000 1.247 22 N HN 0.808 nan 8.380 nan 0.000 0.510 23 H N -1.087 117.956 119.070 -0.044 0.000 2.422 23 H HA -0.107 4.438 4.556 -0.018 0.000 0.298 23 H C 0.496 175.778 175.328 -0.077 0.000 1.098 23 H CA 1.343 57.339 56.048 -0.085 0.000 1.315 23 H CB -0.029 29.671 29.762 -0.103 0.000 1.382 23 H HN 0.457 nan 8.280 nan 0.000 0.523 24 E N 0.464 120.296 120.200 -0.613 0.000 2.331 24 E HA -0.065 4.274 4.350 -0.019 0.000 0.199 24 E C 1.478 177.982 176.600 -0.161 0.000 1.008 24 E CA 0.511 56.705 56.400 -0.343 0.000 0.843 24 E CB 0.031 29.514 29.700 -0.363 0.000 0.761 24 E HN 0.521 nan 8.360 nan 0.000 0.507 25 M N -0.063 119.455 119.600 -0.137 0.000 2.405 25 M HA 0.230 4.699 4.480 -0.019 0.000 0.292 25 M C 0.297 176.561 176.300 -0.061 0.000 1.111 25 M CA -0.007 55.244 55.300 -0.082 0.000 0.979 25 M CB 0.315 32.873 32.600 -0.070 0.000 1.426 25 M HN -0.101 nan 8.290 nan 0.000 0.509 26 L N 0.079 121.263 121.223 -0.064 0.000 2.335 26 L HA 0.749 5.078 4.340 -0.019 0.000 0.268 26 L C 0.492 177.324 176.870 -0.063 0.000 1.016 26 L CA -0.596 54.210 54.840 -0.057 0.000 0.805 26 L CB 1.385 43.409 42.059 -0.058 0.000 1.311 26 L HN 0.120 nan 8.230 nan 0.000 0.456 27 E N -0.379 119.784 120.200 -0.062 0.000 2.343 27 E HA 0.633 4.972 4.350 -0.019 0.000 0.270 27 E C 0.131 176.694 176.600 -0.062 0.000 0.895 27 E CA -0.317 56.049 56.400 -0.056 0.000 0.767 27 E CB 1.479 31.157 29.700 -0.037 0.000 1.248 27 E HN 1.062 nan 8.360 nan 0.000 0.440 28 G N 1.350 110.123 108.800 -0.045 0.000 2.582 28 G HA2 -0.343 3.606 3.960 -0.019 0.000 0.288 28 G HA3 -0.343 3.606 3.960 -0.019 0.000 0.288 28 G C 0.864 175.756 174.900 -0.013 0.000 1.247 28 G CA 0.581 45.669 45.100 -0.020 0.000 0.972 28 G HN 0.933 nan 8.290 nan 0.000 0.557 29 N N 1.575 120.288 118.700 0.021 0.000 2.443 29 N HA -0.030 4.699 4.740 -0.019 0.000 0.184 29 N C 1.858 177.400 175.510 0.053 0.000 1.037 29 N CA 1.402 54.515 53.050 0.105 0.000 0.896 29 N CB -0.173 38.334 38.487 0.034 0.000 0.959 29 N HN 0.593 nan 8.380 nan 0.000 0.442 30 E N 0.640 120.822 120.200 -0.031 0.000 2.418 30 E HA -0.053 4.286 4.350 -0.019 0.000 0.197 30 E C 1.506 178.040 176.600 -0.109 0.000 1.026 30 E CA 0.279 56.656 56.400 -0.039 0.000 0.862 30 E CB -0.080 29.599 29.700 -0.036 0.000 0.799 30 E HN 0.443 nan 8.360 nan 0.000 0.518 31 R N -0.255 120.067 120.500 -0.296 0.000 2.235 31 R HA -0.018 4.311 4.340 -0.019 0.000 0.213 31 R C 0.169 176.146 176.300 -0.537 0.000 1.059 31 R CA 0.615 56.425 56.100 -0.483 0.000 0.997 31 R CB 0.082 29.909 30.300 -0.789 0.000 0.884 31 R HN 0.124 nan 8.270 nan 0.000 0.462 32 Y N 0.163 120.478 120.300 0.025 0.000 2.587 32 Y HA 0.359 4.898 4.550 -0.018 0.000 0.337 32 Y C 0.018 175.925 175.900 0.010 0.000 1.065 32 Y CA -1.603 56.496 58.100 -0.000 0.000 1.126 32 Y CB 1.349 39.800 38.460 -0.016 0.000 1.279 32 Y HN -0.027 nan 8.280 nan 0.000 0.489 33 E N -0.196 120.090 120.200 0.142 0.000 2.412 33 E HA 0.795 5.134 4.350 -0.019 0.000 0.279 33 E C -0.764 175.687 176.600 -0.249 0.000 0.984 33 E CA -1.172 55.260 56.400 0.054 0.000 0.788 33 E CB 2.515 32.322 29.700 0.178 0.000 1.277 33 E HN 0.975 nan 8.360 nan 0.000 0.455 34 G N 0.117 108.510 108.800 -0.678 0.000 2.361 34 G HA2 -0.118 3.831 3.960 -0.019 0.000 0.331 34 G HA3 -0.118 3.831 3.960 -0.019 0.000 0.331 34 G C -0.620 173.512 174.900 -1.279 0.000 1.324 34 G CA -0.314 43.890 45.100 -1.492 0.000 0.984 34 G HN 0.623 nan 8.290 nan 0.000 0.586 35 Y N -0.069 119.386 120.300 -1.408 0.000 2.128 35 Y HA -0.116 4.424 4.550 -0.016 0.000 0.284 35 Y C 2.946 178.740 175.900 -0.178 0.000 1.154 35 Y CA 3.088 60.852 58.100 -0.560 0.000 1.149 35 Y CB -0.403 37.977 38.460 -0.132 0.000 0.976 35 Y HN 0.545 nan 8.280 nan 0.000 0.505 36 C N -0.976 118.384 119.300 0.101 0.000 2.448 36 C HA -0.040 4.409 4.460 -0.019 0.000 0.280 36 C C 2.731 177.667 174.990 -0.090 0.000 1.398 36 C CA 0.737 59.775 59.018 0.033 0.000 1.774 36 C CB -1.129 26.669 27.740 0.096 0.000 1.888 36 C HN 0.498 nan 8.230 nan 0.000 0.519 37 V N 1.063 120.917 119.914 -0.100 0.000 2.379 37 V HA -0.157 3.952 4.120 -0.019 0.000 0.245 37 V C 2.096 178.184 176.094 -0.009 0.000 1.044 37 V CA 2.078 64.362 62.300 -0.026 0.000 1.036 37 V CB -0.600 31.227 31.823 0.007 0.000 0.664 37 V HN 0.422 nan 8.190 nan 0.000 0.453 38 D N 0.001 120.384 120.400 -0.028 0.000 2.117 38 D HA -0.128 4.501 4.640 -0.019 0.000 0.198 38 D C 1.935 178.175 176.300 -0.100 0.000 0.982 38 D CA 1.013 55.017 54.000 0.007 0.000 0.828 38 D CB -0.281 40.584 40.800 0.109 0.000 0.967 38 D HN 0.317 nan 8.370 nan 0.000 0.464 39 L N 0.887 121.978 121.223 -0.221 0.000 2.046 39 L HA -0.045 4.284 4.340 -0.019 0.000 0.208 39 L C 2.068 178.805 176.870 -0.222 0.000 1.077 39 L CA 1.631 56.309 54.840 -0.271 0.000 0.747 39 L CB -0.800 41.017 42.059 -0.403 0.000 0.896 39 L HN -0.029 nan 8.230 nan 0.000 0.432 40 A N -0.466 122.224 122.820 -0.217 0.000 1.902 40 A HA -0.121 4.188 4.320 -0.019 0.000 0.217 40 A C 2.460 179.794 177.584 -0.417 0.000 1.181 40 A CA 1.839 53.682 52.037 -0.323 0.000 0.623 40 A CB -1.152 17.661 19.000 -0.310 0.000 0.818 40 A HN 0.571 nan 8.150 nan 0.000 0.443 41 A N -0.558 122.154 122.820 -0.179 0.000 1.902 41 A HA -0.144 4.165 4.320 -0.019 0.000 0.217 41 A C 1.982 179.490 177.584 -0.126 0.000 1.181 41 A CA 1.679 53.685 52.037 -0.052 0.000 0.623 41 A CB -0.392 18.653 19.000 0.075 0.000 0.818 41 A HN 0.467 nan 8.150 nan 0.000 0.443 42 E N -0.043 120.093 120.200 -0.107 0.000 2.072 42 E HA -0.124 4.215 4.350 -0.019 0.000 0.191 42 E C 2.026 178.596 176.600 -0.049 0.000 0.985 42 E CA 1.047 57.419 56.400 -0.046 0.000 0.801 42 E CB -0.387 29.316 29.700 0.004 0.000 0.750 42 E HN 0.725 nan 8.360 nan 0.000 0.452 43 I N 1.136 121.622 120.570 -0.141 0.000 2.179 43 I HA -0.265 3.894 4.170 -0.019 0.000 0.242 43 I C 2.525 178.411 176.117 -0.385 0.000 1.088 43 I CA 1.125 62.333 61.300 -0.154 0.000 1.357 43 I CB -0.369 37.554 38.000 -0.127 0.000 1.051 43 I HN -0.001 nan 8.210 nan 0.000 0.409 44 A N 0.559 122.971 122.820 -0.679 0.000 1.908 44 A HA -0.260 4.049 4.320 -0.019 0.000 0.218 44 A C 2.489 179.648 177.584 -0.709 0.000 1.181 44 A CA 2.282 53.552 52.037 -1.278 0.000 0.627 44 A CB -0.635 17.830 19.000 -0.893 0.000 0.818 44 A HN 0.290 nan 8.150 nan 0.000 0.445 45 K N -0.984 119.176 120.400 -0.400 0.000 2.026 45 K HA -0.152 4.157 4.320 -0.019 0.000 0.208 45 K C 2.015 178.405 176.600 -0.350 0.000 1.048 45 K CA 1.743 57.829 56.287 -0.336 0.000 0.929 45 K CB -0.936 31.354 32.500 -0.349 0.000 0.713 45 K HN 0.804 nan 8.250 nan 0.000 0.439 46 H N -1.444 117.525 119.070 -0.168 0.000 2.524 46 H HA 0.118 4.663 4.556 -0.018 0.000 0.282 46 H C 1.991 177.263 175.328 -0.093 0.000 1.016 46 H CA 1.338 57.322 56.048 -0.106 0.000 1.270 46 H CB -0.198 29.515 29.762 -0.080 0.000 1.394 46 H HN 0.370 nan 8.280 nan 0.000 0.568 47 C N -0.523 118.735 119.300 -0.070 0.000 2.912 47 C HA 0.299 4.748 4.460 -0.019 0.000 0.274 47 C C 1.607 176.610 174.990 0.021 0.000 1.248 47 C CA 0.522 59.544 59.018 0.007 0.000 1.694 47 C CB -0.254 27.546 27.740 0.100 0.000 2.024 47 C HN 0.766 nan 8.230 nan 0.000 0.605 48 G N 1.813 110.553 108.800 -0.100 0.000 2.248 48 G HA2 -0.211 3.738 3.960 -0.019 0.000 0.263 48 G HA3 -0.211 3.738 3.960 -0.019 0.000 0.263 48 G C -0.343 174.610 174.900 0.088 0.000 1.082 48 G CA 0.494 45.580 45.100 -0.023 0.000 0.863 48 G HN 0.758 nan 8.290 nan 0.000 0.495 49 F N -1.778 118.196 119.950 0.039 0.000 2.613 49 F HA 0.909 5.425 4.527 -0.019 0.000 0.314 49 F C -0.303 175.573 175.800 0.126 0.000 1.075 49 F CA -2.040 55.997 58.000 0.061 0.000 0.945 49 F CB 1.025 40.055 39.000 0.049 0.000 1.310 49 F HN 0.079 nan 8.300 nan 0.000 0.467 50 K N 1.155 121.828 120.400 0.455 0.000 2.118 50 K HA 0.713 5.022 4.320 -0.019 0.000 0.254 50 K C -1.407 175.490 176.600 0.494 0.000 0.961 50 K CA -0.529 55.961 56.287 0.338 0.000 0.876 50 K CB 1.716 34.295 32.500 0.132 0.000 1.077 50 K HN 0.843 nan 8.250 nan 0.000 0.440 51 Y N -1.694 118.731 120.300 0.209 0.000 2.655 51 Y HA 0.682 5.222 4.550 -0.018 0.000 0.336 51 Y C -0.798 175.159 175.900 0.096 0.000 1.154 51 Y CA -1.537 56.667 58.100 0.173 0.000 1.055 51 Y CB 1.556 40.185 38.460 0.282 0.000 1.295 51 Y HN 0.520 nan 8.280 nan 0.000 0.465 52 K N 2.651 123.136 120.400 0.142 0.000 2.507 52 K HA 0.547 4.856 4.320 -0.019 0.000 0.252 52 K C -1.888 174.804 176.600 0.153 0.000 0.943 52 K CA -0.555 55.768 56.287 0.060 0.000 0.808 52 K CB 1.247 33.769 32.500 0.036 0.000 1.142 52 K HN 0.902 nan 8.250 nan 0.000 0.426 53 L N 3.678 125.002 121.223 0.169 0.000 2.349 53 L HA 0.332 4.661 4.340 -0.019 0.000 0.275 53 L C 0.281 177.182 176.870 0.052 0.000 1.115 53 L CA -0.177 54.736 54.840 0.123 0.000 0.820 53 L CB 1.283 43.416 42.059 0.124 0.000 1.135 53 L HN 0.800 nan 8.230 nan 0.000 0.445 54 T N 0.434 114.966 114.554 -0.038 0.000 2.909 54 T HA 0.579 4.918 4.350 -0.019 0.000 0.299 54 T C -0.536 174.084 174.700 -0.133 0.000 1.073 54 T CA -0.852 61.221 62.100 -0.045 0.000 0.999 54 T CB 1.832 70.695 68.868 -0.009 0.000 1.098 54 T HN 0.153 nan 8.240 nan 0.000 0.477 55 I N 2.897 123.393 120.570 -0.124 0.000 2.342 55 I HA 0.258 4.417 4.170 -0.019 0.000 0.291 55 I C 1.014 177.077 176.117 -0.089 0.000 1.010 55 I CA -1.098 60.114 61.300 -0.148 0.000 1.308 55 I CB 1.285 39.210 38.000 -0.124 0.000 1.400 55 I HN 0.705 nan 8.210 nan 0.000 0.488 56 V N 7.845 127.695 119.914 -0.106 0.000 2.625 56 V HA -0.034 4.075 4.120 -0.019 0.000 0.305 56 V C 1.680 177.745 176.094 -0.049 0.000 1.055 56 V CA 1.058 63.312 62.300 -0.077 0.000 1.209 56 V CB 0.814 32.575 31.823 -0.103 0.000 0.877 56 V HN 1.052 nan 8.190 nan 0.000 0.489 57 G N 5.251 114.037 108.800 -0.024 0.000 2.513 57 G HA2 -0.291 3.658 3.960 -0.019 0.000 0.219 57 G HA3 -0.291 3.658 3.960 -0.019 0.000 0.219 57 G C 0.885 175.781 174.900 -0.007 0.000 1.160 57 G CA 1.044 46.139 45.100 -0.009 0.000 0.767 57 G HN 1.040 nan 8.290 nan 0.000 0.571 58 D N -0.730 119.668 120.400 -0.004 0.000 2.339 58 D HA 0.242 4.871 4.640 -0.019 0.000 0.217 58 D C 1.655 177.952 176.300 -0.006 0.000 1.050 58 D CA 0.476 54.478 54.000 0.004 0.000 0.856 58 D CB -0.658 40.153 40.800 0.020 0.000 0.922 58 D HN 0.561 nan 8.370 nan 0.000 0.518 59 G N 0.366 109.146 108.800 -0.033 0.000 2.203 59 G HA2 -0.340 3.608 3.960 -0.019 0.000 0.263 59 G HA3 -0.340 3.608 3.960 -0.019 0.000 0.263 59 G C 0.064 174.924 174.900 -0.067 0.000 1.012 59 G CA 0.599 45.664 45.100 -0.059 0.000 0.749 59 G HN 0.499 nan 8.290 nan 0.000 0.512 60 K N -1.883 118.486 120.400 -0.052 0.000 2.238 60 K HA 0.616 4.925 4.320 -0.019 0.000 0.239 60 K C 0.633 177.197 176.600 -0.060 0.000 0.987 60 K CA -1.080 55.208 56.287 0.002 0.000 0.857 60 K CB 1.125 33.670 32.500 0.076 0.000 1.154 60 K HN -0.002 nan 8.250 nan 0.000 0.439 61 Y N 0.300 120.625 120.300 0.043 0.000 2.176 61 Y HA 0.106 4.646 4.550 -0.017 0.000 0.291 61 Y C 1.078 177.028 175.900 0.083 0.000 1.122 61 Y CA 1.047 59.172 58.100 0.041 0.000 1.128 61 Y CB 0.592 39.074 38.460 0.036 0.000 1.005 61 Y HN 0.768 nan 8.280 nan 0.000 0.509 62 G N -0.659 108.315 108.800 0.290 0.000 1.980 62 G HA2 0.491 4.440 3.960 -0.019 0.000 0.198 62 G HA3 0.491 4.440 3.960 -0.019 0.000 0.198 62 G C -1.748 173.375 174.900 0.372 0.000 1.587 62 G CA -0.384 44.904 45.100 0.314 0.000 0.975 62 G HN 0.410 nan 8.290 nan 0.000 0.682 63 A N 2.295 125.306 122.820 0.319 0.000 2.587 63 A HA 0.945 5.254 4.320 -0.019 0.000 0.293 63 A C -0.368 177.071 177.584 -0.240 0.000 1.087 63 A CA -0.837 51.252 52.037 0.087 0.000 0.692 63 A CB 1.857 20.872 19.000 0.025 0.000 1.291 63 A HN 1.164 nan 8.150 nan 0.000 0.407 64 R N 1.514 121.572 120.500 -0.737 0.000 2.295 64 R HA 0.279 4.608 4.340 -0.019 0.000 0.324 64 R C -1.075 174.948 176.300 -0.462 0.000 0.968 64 R CA -0.475 55.026 56.100 -0.998 0.000 0.837 64 R CB 0.837 30.141 30.300 -1.660 0.000 1.133 64 R HN 0.821 nan 8.270 nan 0.000 0.450 65 D N 3.737 123.956 120.400 -0.302 0.000 2.401 65 D HA 0.006 4.635 4.640 -0.019 0.000 0.254 65 D C 0.761 176.966 176.300 -0.159 0.000 1.192 65 D CA 0.254 54.153 54.000 -0.168 0.000 0.885 65 D CB 1.525 42.266 40.800 -0.099 0.000 1.147 65 D HN 0.726 nan 8.370 nan 0.000 0.478 66 A N 3.577 126.323 122.820 -0.123 0.000 2.024 66 A HA -0.175 4.134 4.320 -0.019 0.000 0.220 66 A C 1.874 179.419 177.584 -0.065 0.000 1.164 66 A CA 2.378 54.358 52.037 -0.094 0.000 0.643 66 A CB -0.506 18.453 19.000 -0.068 0.000 0.806 66 A HN 0.751 nan 8.150 nan 0.000 0.451 67 D N -1.405 118.962 120.400 -0.055 0.000 2.202 67 D HA 0.001 4.630 4.640 -0.019 0.000 0.214 67 D C 2.115 178.395 176.300 -0.034 0.000 0.967 67 D CA 1.772 55.750 54.000 -0.037 0.000 0.871 67 D CB -1.035 nan 40.800 nan 0.000 1.020 67 D HN 0.615 nan 8.370 nan 0.000 0.474 68 T N -4.070 110.461 114.554 -0.039 0.000 3.067 68 T HA 0.316 4.655 4.350 -0.019 0.000 0.257 68 T C 1.994 176.680 174.700 -0.024 0.000 1.105 68 T CA 2.299 64.382 62.100 -0.027 0.000 1.104 68 T CB 0.077 68.930 68.868 -0.026 0.000 0.925 68 T HN 1.309 nan 8.240 nan 0.000 0.498 69 K N 0.276 120.641 120.400 -0.059 0.000 3.407 69 K HA -0.141 4.168 4.320 -0.019 0.000 0.312 69 K C 0.271 176.843 176.600 -0.047 0.000 1.302 69 K CA 1.412 57.655 56.287 -0.073 0.000 0.931 69 K CB -2.918 nan 32.500 nan 0.000 1.257 69 K HN 0.780 nan 8.250 nan 0.000 0.454 70 I N -0.278 120.279 120.570 -0.021 0.000 2.428 70 I HA 0.486 4.645 4.170 -0.019 0.000 0.289 70 I C 0.746 176.910 176.117 0.079 0.000 1.019 70 I CA -0.930 60.438 61.300 0.114 0.000 1.351 70 I CB 1.045 39.082 38.000 0.060 0.000 1.412 70 I HN 0.347 nan 8.210 nan 0.000 0.513 71 W N 5.990 127.447 121.300 0.262 0.000 2.315 71 W HA 0.227 4.875 4.660 -0.020 0.000 0.316 71 W C 0.394 177.031 176.519 0.197 0.000 1.211 71 W CA -0.143 57.304 57.345 0.169 0.000 1.201 71 W CB 0.738 30.235 29.460 0.063 0.000 1.184 71 W HN 0.520 nan 8.180 nan 0.000 0.544 72 N N 1.554 120.460 118.700 0.343 0.000 2.813 72 N HA 0.789 5.518 4.740 -0.019 0.000 0.320 72 N C 0.610 176.249 175.510 0.216 0.000 1.315 72 N CA 0.049 53.238 53.050 0.230 0.000 0.871 72 N CB -0.078 38.488 38.487 0.131 0.000 1.241 72 N HN 0.682 nan 8.380 nan 0.000 0.602 73 G N -0.690 108.189 108.800 0.133 0.000 2.601 73 G HA2 -0.319 3.629 3.960 -0.019 0.000 0.261 73 G HA3 -0.319 3.629 3.960 -0.019 0.000 0.261 73 G C 0.646 175.579 174.900 0.055 0.000 1.289 73 G CA 0.572 45.722 45.100 0.084 0.000 0.920 73 G HN 0.672 nan 8.290 nan 0.000 0.571 74 M N -0.626 118.978 119.600 0.007 0.000 2.159 74 M HA -0.086 4.383 4.480 -0.019 0.000 0.263 74 M C 2.790 179.069 176.300 -0.035 0.000 1.063 74 M CA 1.912 57.194 55.300 -0.031 0.000 1.110 74 M CB -0.487 32.075 32.600 -0.065 0.000 1.374 74 M HN 0.371 nan 8.290 nan 0.000 0.411 75 V N 0.227 120.138 119.914 -0.005 0.000 2.343 75 V HA -0.206 3.903 4.120 -0.019 0.000 0.247 75 V C 2.573 178.585 176.094 -0.135 0.000 1.051 75 V CA 2.210 64.440 62.300 -0.117 0.000 1.036 75 V CB -1.632 30.137 31.823 -0.091 0.000 0.654 75 V HN 0.627 nan 8.190 nan 0.000 0.451 76 G N -0.490 108.348 108.800 0.064 0.000 2.418 76 G HA2 -0.227 3.722 3.960 -0.019 0.000 0.217 76 G HA3 -0.227 3.722 3.960 -0.019 0.000 0.217 76 G C 1.437 176.396 174.900 0.100 0.000 1.158 76 G CA 0.811 46.004 45.100 0.155 0.000 0.771 76 G HN 0.580 nan 8.290 nan 0.000 0.545 77 E N 0.091 120.328 120.200 0.062 0.000 2.153 77 E HA -0.061 4.278 4.350 -0.019 0.000 0.194 77 E C 2.542 179.120 176.600 -0.037 0.000 0.988 77 E CA 0.528 56.952 56.400 0.040 0.000 0.811 77 E CB -0.155 29.548 29.700 0.005 0.000 0.746 77 E HN 0.429 nan 8.360 nan 0.000 0.466 78 L N 0.345 121.495 121.223 -0.121 0.000 2.068 78 L HA -0.121 4.208 4.340 -0.019 0.000 0.204 78 L C 2.518 179.246 176.870 -0.237 0.000 1.076 78 L CA 0.522 55.255 54.840 -0.178 0.000 0.753 78 L CB -0.376 41.544 42.059 -0.232 0.000 0.910 78 L HN 0.002 nan 8.230 nan 0.000 0.439 79 V N -0.871 118.822 119.914 -0.368 0.000 2.332 79 V HA -0.299 3.810 4.120 -0.019 0.000 0.248 79 V C 1.811 177.589 176.094 -0.527 0.000 1.055 79 V CA 1.804 63.775 62.300 -0.548 0.000 1.038 79 V CB -0.628 30.686 31.823 -0.850 0.000 0.651 79 V HN 0.374 nan 8.190 nan 0.000 0.450 80 Y N 0.121 120.395 120.300 -0.043 0.000 2.461 80 Y HA 0.460 4.999 4.550 -0.018 0.000 0.277 80 Y C 1.826 177.708 175.900 -0.030 0.000 1.182 80 Y CA 0.055 58.144 58.100 -0.019 0.000 1.276 80 Y CB -0.241 38.222 38.460 0.006 0.000 1.087 80 Y HN 0.303 nan 8.280 nan 0.000 0.519 81 G N 0.155 108.966 108.800 0.018 0.000 2.143 81 G HA2 -0.299 3.650 3.960 -0.019 0.000 0.248 81 G HA3 -0.299 3.650 3.960 -0.019 0.000 0.248 81 G C 1.282 176.188 174.900 0.009 0.000 0.991 81 G CA 0.438 45.537 45.100 -0.002 0.000 0.689 81 G HN 0.235 nan 8.290 nan 0.000 0.522 82 K N -0.322 120.094 120.400 0.027 0.000 2.305 82 K HA 0.487 4.796 4.320 -0.019 0.000 0.199 82 K C 1.218 177.812 176.600 -0.009 0.000 1.047 82 K CA 1.268 57.567 56.287 0.019 0.000 0.976 82 K CB 0.241 32.766 32.500 0.041 0.000 0.765 82 K HN 1.157 nan 8.250 nan 0.000 0.474 83 A N 0.602 123.403 122.820 -0.032 0.000 2.515 83 A HA 0.449 4.758 4.320 -0.019 0.000 0.296 83 A C -0.452 177.084 177.584 -0.080 0.000 1.094 83 A CA -0.659 51.347 52.037 -0.052 0.000 0.718 83 A CB 1.241 20.207 19.000 -0.056 0.000 1.307 83 A HN -0.073 nan 8.150 nan 0.000 0.408 84 D N -0.108 120.234 120.400 -0.096 0.000 2.355 84 D HA 0.216 4.845 4.640 -0.019 0.000 0.206 84 D C 0.062 176.271 176.300 -0.152 0.000 1.010 84 D CA 1.106 55.028 54.000 -0.130 0.000 0.875 84 D CB 0.833 41.539 40.800 -0.157 0.000 0.966 84 D HN 0.477 nan 8.370 nan 0.000 0.512 85 I N -0.284 120.205 120.570 -0.136 0.000 2.842 85 I HA 0.442 4.600 4.170 -0.019 0.000 0.297 85 I C -2.067 173.989 176.117 -0.101 0.000 1.380 85 I CA -0.823 60.399 61.300 -0.130 0.000 1.018 85 I CB 2.161 40.075 38.000 -0.143 0.000 1.311 85 I HN -0.200 nan 8.210 nan 0.000 0.439 86 A N 7.716 130.480 122.820 -0.095 0.000 2.318 86 A HA 0.800 5.109 4.320 -0.019 0.000 0.317 86 A C -1.087 176.478 177.584 -0.033 0.000 1.159 86 A CA -0.420 51.574 52.037 -0.072 0.000 0.799 86 A CB 0.762 19.715 19.000 -0.079 0.000 1.194 86 A HN 0.565 nan 8.150 nan 0.000 0.479 87 I N 2.580 123.123 120.570 -0.045 0.000 2.537 87 I HA 0.590 4.748 4.170 -0.019 0.000 0.276 87 I C 0.216 176.309 176.117 -0.038 0.000 1.063 87 I CA 0.098 61.368 61.300 -0.049 0.000 1.144 87 I CB 1.138 39.074 38.000 -0.107 0.000 1.252 87 I HN 0.803 nan 8.210 nan 0.000 0.480 88 A N 7.378 130.220 122.820 0.036 0.000 2.536 88 A HA 0.736 5.045 4.320 -0.019 0.000 0.293 88 A C -2.792 174.775 177.584 -0.028 0.000 1.119 88 A CA -0.925 51.100 52.037 -0.020 0.000 0.654 88 A CB 1.293 20.229 19.000 -0.107 0.000 1.291 88 A HN 0.316 nan 8.150 nan 0.000 0.439 89 P HA 0.278 nan 4.420 nan 0.000 0.230 89 P C -0.870 175.950 177.300 -0.800 0.000 1.791 89 P CA 0.189 62.561 63.100 -1.214 0.000 1.020 89 P CB -0.387 30.264 31.700 -1.749 0.000 1.977 90 L N 2.192 123.268 121.223 -0.244 0.000 2.257 90 L HA 0.322 4.651 4.340 -0.019 0.000 0.290 90 L C 0.119 177.075 176.870 0.144 0.000 1.044 90 L CA 0.075 54.971 54.840 0.093 0.000 0.810 90 L CB 0.823 43.038 42.059 0.260 0.000 1.193 90 L HN -0.035 nan 8.230 nan 0.000 0.425 91 T N 6.340 120.959 114.554 0.109 0.000 2.888 91 T HA 0.301 4.640 4.350 -0.019 0.000 0.301 91 T C 0.530 175.084 174.700 -0.242 0.000 1.001 91 T CA 0.085 62.197 62.100 0.021 0.000 1.147 91 T CB -0.001 68.853 68.868 -0.023 0.000 0.931 91 T HN 0.402 nan 8.240 nan 0.000 0.541 92 I N 4.478 124.749 120.570 -0.498 0.000 2.436 92 I HA 0.218 4.376 4.170 -0.019 0.000 0.289 92 I C 1.109 176.946 176.117 -0.467 0.000 1.083 92 I CA -0.104 60.622 61.300 -0.956 0.000 1.372 92 I CB 0.112 37.642 38.000 -0.783 0.000 1.408 92 I HN 0.709 nan 8.210 nan 0.000 0.516 93 T N 2.736 117.090 114.554 -0.333 0.000 2.906 93 T HA 0.335 4.674 4.350 -0.019 0.000 0.295 93 T C 0.484 175.174 174.700 -0.017 0.000 1.075 93 T CA -0.895 61.141 62.100 -0.106 0.000 1.005 93 T CB 1.905 70.766 68.868 -0.012 0.000 1.136 93 T HN 0.367 nan 8.240 nan 0.000 0.498 94 L N 2.584 123.809 121.223 0.003 0.000 1.989 94 L HA -0.034 4.295 4.340 -0.019 0.000 0.211 94 L C 2.692 179.613 176.870 0.086 0.000 1.071 94 L CA 2.659 57.519 54.840 0.034 0.000 0.749 94 L CB -1.036 41.034 42.059 0.018 0.000 0.890 94 L HN 0.793 nan 8.230 nan 0.000 0.431 95 V N -2.305 117.679 119.914 0.117 0.000 2.490 95 V HA -0.234 3.875 4.120 -0.019 0.000 0.250 95 V C 2.567 178.814 176.094 0.256 0.000 1.061 95 V CA 1.974 64.396 62.300 0.202 0.000 1.064 95 V CB -1.092 30.872 31.823 0.234 0.000 0.670 95 V HN 0.491 nan 8.190 nan 0.000 0.461 96 R N 0.268 120.899 120.500 0.218 0.000 2.093 96 R HA -0.044 4.285 4.340 -0.019 0.000 0.224 96 R C 2.395 178.760 176.300 0.109 0.000 1.101 96 R CA 1.351 57.523 56.100 0.120 0.000 0.979 96 R CB -0.345 30.138 30.300 0.304 0.000 0.877 96 R HN 0.570 nan 8.270 nan 0.000 0.441 97 E N 1.342 121.677 120.200 0.226 0.000 2.265 97 E HA -0.184 4.155 4.350 -0.019 0.000 0.196 97 E C 1.122 177.757 176.600 0.059 0.000 0.996 97 E CA 1.262 57.779 56.400 0.195 0.000 0.832 97 E CB 0.108 29.905 29.700 0.161 0.000 0.756 97 E HN 0.325 nan 8.360 nan 0.000 0.491 98 E N -1.008 119.218 120.200 0.044 0.000 2.358 98 E HA -0.074 4.265 4.350 -0.019 0.000 0.195 98 E C 1.611 178.189 176.600 -0.036 0.000 1.010 98 E CA 1.033 57.447 56.400 0.024 0.000 0.856 98 E CB 0.423 30.164 29.700 0.069 0.000 0.795 98 E HN 0.362 nan 8.360 nan 0.000 0.504 99 V N -1.809 118.025 119.914 -0.133 0.000 3.612 99 V HA 0.292 4.401 4.120 -0.019 0.000 0.268 99 V C 0.604 176.502 176.094 -0.325 0.000 1.365 99 V CA -0.360 61.785 62.300 -0.258 0.000 1.044 99 V CB -0.202 31.342 31.823 -0.464 0.000 0.820 99 V HN 0.110 nan 8.190 nan 0.000 0.444 100 I N -2.820 117.560 120.570 -0.317 0.000 3.174 100 I HA 0.745 4.904 4.170 -0.019 0.000 0.313 100 I C -1.596 174.341 176.117 -0.300 0.000 1.155 100 I CA -0.827 60.258 61.300 -0.359 0.000 0.977 100 I CB 2.202 39.894 38.000 -0.514 0.000 1.248 100 I HN -0.194 nan 8.210 nan 0.000 0.453 101 D N 1.700 121.917 120.400 -0.306 0.000 2.181 101 D HA 0.582 5.211 4.640 -0.019 0.000 0.248 101 D C -1.327 174.799 176.300 -0.290 0.000 1.020 101 D CA 0.232 54.120 54.000 -0.186 0.000 0.891 101 D CB 2.049 42.785 40.800 -0.106 0.000 1.187 101 D HN 0.299 nan 8.370 nan 0.000 0.443 102 F N 0.263 120.200 119.950 -0.022 0.000 2.546 102 F HA 0.252 4.770 4.527 -0.016 0.000 0.320 102 F C 0.996 176.809 175.800 0.022 0.000 1.076 102 F CA -0.791 57.212 58.000 0.005 0.000 0.928 102 F CB 1.632 40.635 39.000 0.005 0.000 1.189 102 F HN 0.146 nan 8.300 nan 0.000 0.465 103 S N 1.957 117.821 115.700 0.273 0.000 2.655 103 S HA 0.453 4.912 4.470 -0.019 0.000 0.265 103 S C -0.099 174.604 174.600 0.171 0.000 1.240 103 S CA -1.017 57.294 58.200 0.184 0.000 0.986 103 S CB 0.695 64.007 63.200 0.187 0.000 0.985 103 S HN 0.380 nan 8.310 nan 0.000 0.562 104 K N 1.663 122.133 120.400 0.117 0.000 2.336 104 K HA 0.295 4.604 4.320 -0.019 0.000 0.262 104 K C -2.327 174.330 176.600 0.094 0.000 0.992 104 K CA -1.839 54.493 56.287 0.075 0.000 0.927 104 K CB -0.528 32.005 32.500 0.054 0.000 0.956 104 K HN 0.541 nan 8.250 nan 0.000 0.495 105 P HA -0.002 nan 4.420 nan 0.000 0.268 105 P C 0.122 177.465 177.300 0.071 0.000 1.205 105 P CA 0.092 63.176 63.100 -0.026 0.000 0.771 105 P CB 0.150 31.766 31.700 -0.139 0.000 0.858 106 F N 0.555 120.566 119.950 0.101 0.000 2.721 106 F HA 0.527 5.044 4.527 -0.017 0.000 0.301 106 F C 0.510 176.390 175.800 0.134 0.000 1.096 106 F CA -0.415 57.665 58.000 0.134 0.000 1.308 106 F CB 0.245 39.361 39.000 0.194 0.000 1.086 106 F HN 0.101 nan 8.300 nan 0.000 0.587 107 M N 0.514 119.962 119.600 -0.254 0.000 2.413 107 M HA 0.475 4.944 4.480 -0.019 0.000 0.287 107 M C -1.544 174.527 176.300 -0.382 0.000 1.186 107 M CA -0.320 54.840 55.300 -0.235 0.000 0.927 107 M CB 2.194 34.672 32.600 -0.203 0.000 1.715 107 M HN -0.098 nan 8.290 nan 0.000 0.478 108 S N 4.924 120.444 115.700 -0.300 0.000 2.509 108 S HA 0.909 5.368 4.470 -0.019 0.000 0.297 108 S C -1.084 173.305 174.600 -0.351 0.000 1.118 108 S CA -0.796 57.217 58.200 -0.311 0.000 1.074 108 S CB 1.549 64.631 63.200 -0.196 0.000 1.038 108 S HN 0.583 nan 8.310 nan 0.000 0.498 109 L N -0.568 120.429 121.223 -0.377 0.000 2.963 109 L HA 1.033 5.362 4.340 -0.019 0.000 0.273 109 L C -0.479 176.218 176.870 -0.288 0.000 1.078 109 L CA -0.767 53.873 54.840 -0.333 0.000 0.970 109 L CB 0.847 42.642 42.059 -0.439 0.000 1.564 109 L HN 0.801 nan 8.230 nan 0.000 0.381 110 G N -0.228 108.425 108.800 -0.245 0.000 2.646 110 G HA2 0.589 4.538 3.960 -0.019 0.000 0.291 110 G HA3 0.589 4.538 3.960 -0.019 0.000 0.291 110 G C -1.357 173.393 174.900 -0.252 0.000 1.445 110 G CA -0.799 44.145 45.100 -0.260 0.000 0.814 110 G HN 0.655 nan 8.290 nan 0.000 0.495 111 I N 1.564 121.922 120.570 -0.353 0.000 2.648 111 I HA 0.335 4.494 4.170 -0.019 0.000 0.284 111 I C 0.952 176.943 176.117 -0.210 0.000 1.153 111 I CA 0.397 61.503 61.300 -0.322 0.000 1.426 111 I CB 1.136 38.808 38.000 -0.546 0.000 1.381 111 I HN 0.626 nan 8.210 nan 0.000 0.571 112 S N 6.136 121.762 115.700 -0.123 0.000 2.685 112 S HA 0.710 5.168 4.470 -0.019 0.000 0.282 112 S C -0.776 173.801 174.600 -0.039 0.000 1.159 112 S CA -0.974 57.188 58.200 -0.064 0.000 0.833 112 S CB 1.746 64.928 63.200 -0.031 0.000 1.151 112 S HN 0.398 nan 8.310 nan 0.000 0.485 113 I N 1.464 122.026 120.570 -0.014 0.000 2.404 113 I HA 0.426 4.585 4.170 -0.019 0.000 0.293 113 I C -0.388 175.743 176.117 0.024 0.000 0.992 113 I CA -0.510 60.785 61.300 -0.009 0.000 1.149 113 I CB 1.752 39.742 38.000 -0.016 0.000 1.315 113 I HN 0.643 nan 8.210 nan 0.000 0.446 114 M N 8.571 128.202 119.600 0.052 0.000 2.227 114 M HA 0.638 5.107 4.480 -0.019 0.000 0.335 114 M C -1.253 175.104 176.300 0.095 0.000 1.053 114 M CA -0.528 54.834 55.300 0.102 0.000 0.973 114 M CB 1.481 34.194 32.600 0.189 0.000 1.623 114 M HN 0.623 nan 8.290 nan 0.000 0.434 115 I N 1.062 121.677 120.570 0.076 0.000 2.892 115 I HA 0.662 4.821 4.170 -0.019 0.000 0.306 115 I C -1.101 175.059 176.117 0.071 0.000 1.078 115 I CA -1.197 60.141 61.300 0.064 0.000 1.032 115 I CB 1.846 39.867 38.000 0.035 0.000 1.229 115 I HN 0.594 nan 8.210 nan 0.000 0.435 116 K N 3.148 123.590 120.400 0.070 0.000 2.298 116 K HA 0.265 4.574 4.320 -0.019 0.000 0.280 116 K C -0.498 176.130 176.600 0.046 0.000 1.032 116 K CA -0.039 56.286 56.287 0.063 0.000 0.958 116 K CB 0.709 33.249 32.500 0.067 0.000 0.978 116 K HN 0.574 nan 8.250 nan 0.000 0.472 117 K N 2.516 122.940 120.400 0.040 0.000 2.530 117 K HA 0.022 4.331 4.320 -0.019 0.000 0.280 117 K C 0.763 177.379 176.600 0.027 0.000 1.004 117 K CA 1.337 57.642 56.287 0.031 0.000 1.071 117 K CB 0.038 32.554 32.500 0.027 0.000 0.876 117 K HN 0.936 nan 8.250 nan 0.000 0.487 118 G N 2.222 111.036 108.800 0.022 0.000 2.232 118 G HA2 -0.245 3.704 3.960 -0.019 0.000 0.226 118 G HA3 -0.245 3.704 3.960 -0.019 0.000 0.226 118 G C 0.224 175.135 174.900 0.018 0.000 0.996 118 G CA -0.057 45.054 45.100 0.019 0.000 0.626 118 G HN 0.580 nan 8.290 nan 0.000 0.509 119 T N 4.285 118.851 114.554 0.021 0.000 2.867 119 T HA 0.425 4.764 4.350 -0.019 0.000 0.297 119 T C -1.418 173.287 174.700 0.008 0.000 0.989 119 T CA 0.418 62.529 62.100 0.018 0.000 1.159 119 T CB 1.482 70.363 68.868 0.022 0.000 0.928 119 T HN 0.265 nan 8.240 nan 0.000 0.538 120 P HA 0.242 nan 4.420 nan 0.000 0.232 120 P C -0.855 176.438 177.300 -0.012 0.000 1.738 120 P CA -0.026 63.073 63.100 -0.002 0.000 0.948 120 P CB -0.251 31.448 31.700 -0.002 0.000 1.943 121 I N 0.822 121.383 120.570 -0.014 0.000 2.569 121 I HA 0.288 4.447 4.170 -0.019 0.000 0.290 121 I C 1.015 177.119 176.117 -0.021 0.000 1.088 121 I CA -0.682 60.601 61.300 -0.028 0.000 1.047 121 I CB 1.805 39.778 38.000 -0.045 0.000 1.237 121 I HN 0.072 nan 8.210 nan 0.000 0.421 122 E N 3.456 123.643 120.200 -0.022 0.000 2.606 122 E HA 0.402 4.741 4.350 -0.019 0.000 0.224 122 E C 0.365 176.959 176.600 -0.011 0.000 0.930 122 E CA 0.588 56.981 56.400 -0.012 0.000 1.125 122 E CB 0.785 30.480 29.700 -0.008 0.000 1.123 122 E HN 0.732 nan 8.360 nan 0.000 0.522 123 S N -3.121 112.567 115.700 -0.020 0.000 2.636 123 S HA 0.683 5.142 4.470 -0.019 0.000 0.268 123 S C 1.314 175.903 174.600 -0.019 0.000 1.159 123 S CA 0.070 58.267 58.200 -0.006 0.000 0.815 123 S CB 0.988 64.191 63.200 0.004 0.000 1.130 123 S HN 0.891 nan 8.310 nan 0.000 0.471 124 A N 0.579 123.420 122.820 0.036 0.000 1.930 124 A HA 0.004 4.312 4.320 -0.019 0.000 0.217 124 A C 1.968 179.558 177.584 0.010 0.000 1.175 124 A CA 1.576 53.651 52.037 0.064 0.000 0.627 124 A CB -0.955 18.228 19.000 0.305 0.000 0.815 124 A HN 0.803 nan 8.150 nan 0.000 0.443 125 E N 0.548 120.752 120.200 0.008 0.000 2.058 125 E HA -0.204 4.135 4.350 -0.019 0.000 0.194 125 E C 1.480 178.054 176.600 -0.043 0.000 0.997 125 E CA 1.515 57.903 56.400 -0.021 0.000 0.801 125 E CB -0.325 29.361 29.700 -0.023 0.000 0.746 125 E HN 0.553 nan 8.360 nan 0.000 0.450 126 D N 0.415 120.784 120.400 -0.052 0.000 2.104 126 D HA -0.152 4.477 4.640 -0.019 0.000 0.194 126 D C 2.224 178.461 176.300 -0.105 0.000 0.994 126 D CA 0.690 54.652 54.000 -0.064 0.000 0.830 126 D CB -0.391 40.375 40.800 -0.056 0.000 0.959 126 D HN 0.184 nan 8.370 nan 0.000 0.452 127 L N 0.903 122.014 121.223 -0.185 0.000 2.017 127 L HA -0.182 4.147 4.340 -0.019 0.000 0.208 127 L C 2.515 179.228 176.870 -0.263 0.000 1.073 127 L CA 1.494 56.118 54.840 -0.359 0.000 0.745 127 L CB -0.568 41.035 42.059 -0.759 0.000 0.894 127 L HN 0.094 nan 8.230 nan 0.000 0.432 128 S N -0.668 114.938 115.700 -0.157 0.000 2.469 128 S HA -0.162 4.297 4.470 -0.019 0.000 0.238 128 S C 1.544 176.143 174.600 -0.003 0.000 0.998 128 S CA 0.807 59.004 58.200 -0.006 0.000 0.957 128 S CB -0.257 62.969 63.200 0.043 0.000 0.764 128 S HN 0.397 nan 8.310 nan 0.000 0.514 129 K N 1.119 121.500 120.400 -0.032 0.000 2.493 129 K HA 0.207 4.516 4.320 -0.019 0.000 0.207 129 K C -0.065 176.517 176.600 -0.031 0.000 1.033 129 K CA -0.169 56.104 56.287 -0.024 0.000 1.161 129 K CB 0.304 32.790 32.500 -0.022 0.000 0.873 129 K HN 0.689 nan 8.250 nan 0.000 0.491 130 Q N -2.752 117.022 119.800 -0.044 0.000 2.590 130 Q HA 0.340 4.669 4.340 -0.019 0.000 0.295 130 Q C -0.046 175.905 176.000 -0.082 0.000 0.973 130 Q CA -0.844 54.931 55.803 -0.047 0.000 0.768 130 Q CB 1.270 29.985 28.738 -0.038 0.000 1.479 130 Q HN -0.156 nan 8.270 nan 0.000 0.419 131 T N -1.031 113.479 114.554 -0.073 0.000 2.969 131 T HA 0.175 4.514 4.350 -0.019 0.000 0.258 131 T C 1.435 176.105 174.700 -0.051 0.000 0.962 131 T CA 0.723 62.759 62.100 -0.107 0.000 0.903 131 T CB 0.270 69.101 68.868 -0.063 0.000 1.177 131 T HN 0.658 nan 8.240 nan 0.000 0.511 132 E N 1.458 121.646 120.200 -0.021 0.000 2.085 132 E HA -0.014 4.325 4.350 -0.019 0.000 0.194 132 E C 0.838 177.451 176.600 0.022 0.000 0.994 132 E CA 0.928 57.330 56.400 0.004 0.000 0.801 132 E CB -0.638 29.065 29.700 0.005 0.000 0.743 132 E HN 0.637 nan 8.360 nan 0.000 0.453 133 I N 0.840 121.423 120.570 0.022 0.000 2.307 133 I HA 0.520 4.678 4.170 -0.019 0.000 0.289 133 I C 0.454 176.625 176.117 0.091 0.000 1.021 133 I CA -0.864 60.470 61.300 0.057 0.000 1.224 133 I CB 1.524 39.549 38.000 0.041 0.000 1.376 133 I HN 0.354 nan 8.210 nan 0.000 0.470 134 A N 7.096 129.988 122.820 0.120 0.000 2.332 134 A HA 0.653 4.962 4.320 -0.019 0.000 0.258 134 A C -0.869 176.763 177.584 0.080 0.000 1.087 134 A CA 0.060 52.178 52.037 0.135 0.000 0.802 134 A CB 0.366 19.512 19.000 0.243 0.000 1.042 134 A HN 0.713 nan 8.150 nan 0.000 0.489 135 Y N -2.147 118.144 120.300 -0.016 0.000 2.552 135 Y HA 0.738 5.279 4.550 -0.015 0.000 0.337 135 Y C -0.016 175.819 175.900 -0.109 0.000 1.094 135 Y CA -0.518 57.409 58.100 -0.288 0.000 1.028 135 Y CB 0.710 39.046 38.460 -0.206 0.000 1.321 135 Y HN 1.103 nan 8.280 nan 0.000 0.456 136 G N 0.115 108.920 108.800 0.008 0.000 2.782 136 G HA2 0.676 4.624 3.960 -0.019 0.000 0.304 136 G HA3 0.676 4.624 3.960 -0.019 0.000 0.304 136 G C -1.232 173.833 174.900 0.274 0.000 1.315 136 G CA -0.397 44.745 45.100 0.070 0.000 0.791 136 G HN 1.244 nan 8.290 nan 0.000 0.519 137 T N -2.735 112.080 114.554 0.436 0.000 2.778 137 T HA 0.636 4.975 4.350 -0.019 0.000 0.293 137 T C -0.787 174.284 174.700 0.619 0.000 1.144 137 T CA -0.635 61.726 62.100 0.434 0.000 1.010 137 T CB 1.429 70.537 68.868 0.400 0.000 1.325 137 T HN 0.960 nan 8.240 nan 0.000 0.515 138 L N 1.784 123.270 121.223 0.438 0.000 2.490 138 L HA 0.279 4.608 4.340 -0.019 0.000 0.274 138 L C 1.329 178.386 176.870 0.310 0.000 1.201 138 L CA 0.447 55.519 54.840 0.388 0.000 0.869 138 L CB 0.218 42.431 42.059 0.256 0.000 1.123 138 L HN 0.867 nan 8.230 nan 0.000 0.484 139 D N 0.955 121.512 120.400 0.262 0.000 2.310 139 D HA -0.066 4.563 4.640 -0.019 0.000 0.212 139 D C -0.063 176.247 176.300 0.017 0.000 0.965 139 D CA 0.868 54.936 54.000 0.113 0.000 0.879 139 D CB 0.334 41.215 40.800 0.135 0.000 0.921 139 D HN 0.403 nan 8.370 nan 0.000 0.510 140 S N -1.359 114.390 115.700 0.081 0.000 2.614 140 S HA 0.647 5.106 4.470 -0.019 0.000 0.275 140 S C -0.420 174.230 174.600 0.084 0.000 1.161 140 S CA 0.111 58.350 58.200 0.065 0.000 0.969 140 S CB 1.050 64.303 63.200 0.088 0.000 1.059 140 S HN 0.358 nan 8.310 nan 0.000 0.482 141 G N 2.057 110.884 108.800 0.044 0.000 2.369 141 G HA2 0.191 4.140 3.960 -0.019 0.000 0.293 141 G HA3 0.191 4.140 3.960 -0.019 0.000 0.293 141 G C 0.533 175.424 174.900 -0.015 0.000 1.301 141 G CA 0.179 45.277 45.100 -0.003 0.000 0.913 141 G HN 1.409 nan 8.290 nan 0.000 0.540 142 S N -1.280 114.388 115.700 -0.054 0.000 2.423 142 S HA -0.066 4.393 4.470 -0.019 0.000 0.231 142 S C 2.083 176.670 174.600 -0.021 0.000 1.014 142 S CA 2.524 60.701 58.200 -0.038 0.000 0.965 142 S CB -0.402 62.759 63.200 -0.065 0.000 0.785 142 S HN 0.816 nan 8.310 nan 0.000 0.495 143 T N 2.143 116.686 114.554 -0.018 0.000 2.777 143 T HA -0.002 4.337 4.350 -0.019 0.000 0.266 143 T C 1.751 176.583 174.700 0.219 0.000 1.040 143 T CA 1.488 63.614 62.100 0.044 0.000 1.141 143 T CB -0.265 68.629 68.868 0.043 0.000 0.868 143 T HN 0.551 nan 8.240 nan 0.000 0.444 144 K N 0.786 121.295 120.400 0.181 0.000 2.057 144 K HA -0.127 4.181 4.320 -0.019 0.000 0.207 144 K C 2.198 178.811 176.600 0.021 0.000 1.049 144 K CA 1.132 57.538 56.287 0.200 0.000 0.931 144 K CB 0.054 32.596 32.500 0.071 0.000 0.714 144 K HN 0.117 nan 8.250 nan 0.000 0.440 145 E N 0.220 120.397 120.200 -0.039 0.000 2.153 145 E HA -0.196 4.143 4.350 -0.019 0.000 0.194 145 E C 1.712 178.215 176.600 -0.160 0.000 0.988 145 E CA 0.823 57.143 56.400 -0.134 0.000 0.811 145 E CB -0.334 29.321 29.700 -0.075 0.000 0.746 145 E HN 0.361 nan 8.360 nan 0.000 0.466 146 F N 0.644 120.449 119.950 -0.242 0.000 2.095 146 F HA -0.234 4.285 4.527 -0.013 0.000 0.298 146 F C 1.961 177.499 175.800 -0.437 0.000 1.104 146 F CA 1.387 59.165 58.000 -0.370 0.000 1.232 146 F CB -0.321 38.370 39.000 -0.514 0.000 0.987 146 F HN -0.102 nan 8.300 nan 0.000 0.475 147 F N 0.376 120.228 119.950 -0.163 0.000 2.206 147 F HA -0.010 4.504 4.527 -0.021 0.000 0.298 147 F C 2.693 178.112 175.800 -0.635 0.000 1.090 147 F CA 1.491 59.366 58.000 -0.208 0.000 1.323 147 F CB -0.861 38.261 39.000 0.204 0.000 1.028 147 F HN -0.129 nan 8.300 nan 0.000 0.492 148 R N 0.910 120.843 120.500 -0.946 0.000 2.096 148 R HA -0.151 4.178 4.340 -0.019 0.000 0.235 148 R C 2.280 178.149 176.300 -0.720 0.000 1.127 148 R CA 1.723 56.893 56.100 -1.550 0.000 0.968 148 R CB -0.159 29.445 30.300 -1.161 0.000 0.861 148 R HN 0.250 nan 8.270 nan 0.000 0.440 149 R N 0.332 120.547 120.500 -0.475 0.000 2.362 149 R HA 0.129 4.458 4.340 -0.019 0.000 0.227 149 R C 0.712 176.843 176.300 -0.282 0.000 0.905 149 R CA 0.508 56.426 56.100 -0.303 0.000 1.067 149 R CB -0.265 29.893 30.300 -0.237 0.000 1.078 149 R HN 0.199 nan 8.270 nan 0.000 0.516 150 S N 0.384 115.865 115.700 -0.365 0.000 2.549 150 S HA 0.222 4.681 4.470 -0.019 0.000 0.283 150 S C 0.377 174.912 174.600 -0.108 0.000 1.320 150 S CA -0.127 57.884 58.200 -0.315 0.000 1.058 150 S CB 0.931 63.880 63.200 -0.419 0.000 0.882 150 S HN 0.443 nan 8.310 nan 0.000 0.498 151 K N 3.493 123.846 120.400 -0.078 0.000 2.358 151 K HA 0.400 4.709 4.320 -0.019 0.000 0.197 151 K C -0.125 176.468 176.600 -0.012 0.000 1.025 151 K CA 0.069 56.340 56.287 -0.027 0.000 1.104 151 K CB 0.145 32.626 32.500 -0.032 0.000 0.855 151 K HN 0.608 nan 8.250 nan 0.000 0.531 152 I N 1.002 121.567 120.570 -0.007 0.000 2.556 152 I HA -0.020 4.139 4.170 -0.019 0.000 0.284 152 I C 1.545 177.616 176.117 -0.075 0.000 1.114 152 I CA -0.417 60.849 61.300 -0.056 0.000 1.418 152 I CB 1.305 39.254 38.000 -0.085 0.000 1.394 152 I HN 0.116 nan 8.210 nan 0.000 0.552 153 A N 6.661 129.426 122.820 -0.092 0.000 1.873 153 A HA -0.203 4.106 4.320 -0.019 0.000 0.219 153 A C 2.175 179.728 177.584 -0.053 0.000 1.269 153 A CA 2.417 54.420 52.037 -0.057 0.000 0.671 153 A CB -0.967 17.994 19.000 -0.065 0.000 0.842 153 A HN 0.625 nan 8.150 nan 0.000 0.460 154 V N -1.004 118.802 119.914 -0.180 0.000 2.287 154 V HA -0.277 3.832 4.120 -0.019 0.000 0.248 154 V C 2.401 178.552 176.094 0.094 0.000 1.053 154 V CA 2.352 64.574 62.300 -0.130 0.000 1.027 154 V CB -1.100 30.548 31.823 -0.292 0.000 0.646 154 V HN 0.556 nan 8.190 nan 0.000 0.447 155 F N 0.265 120.341 119.950 0.209 0.000 2.293 155 F HA -0.076 4.437 4.527 -0.023 0.000 0.300 155 F C 2.342 178.361 175.800 0.364 0.000 1.086 155 F CA 1.019 59.233 58.000 0.357 0.000 1.375 155 F CB -0.957 38.149 39.000 0.177 0.000 1.045 155 F HN 0.278 nan 8.300 nan 0.000 0.516 156 D N 0.767 121.383 120.400 0.359 0.000 2.149 156 D HA -0.185 4.444 4.640 -0.019 0.000 0.201 156 D C 2.146 178.641 176.300 0.325 0.000 0.972 156 D CA 0.970 55.159 54.000 0.315 0.000 0.835 156 D CB 0.009 40.916 40.800 0.177 0.000 0.966 156 D HN 0.289 nan 8.370 nan 0.000 0.476 157 K N -0.248 120.304 120.400 0.254 0.000 2.097 157 K HA -0.069 4.240 4.320 -0.019 0.000 0.205 157 K C 2.428 179.206 176.600 0.296 0.000 1.050 157 K CA 0.635 57.053 56.287 0.217 0.000 0.938 157 K CB 0.050 32.638 32.500 0.147 0.000 0.718 157 K HN 0.132 nan 8.250 nan 0.000 0.442 158 M N -0.396 119.441 119.600 0.394 0.000 2.132 158 M HA -0.178 4.291 4.480 -0.019 0.000 0.263 158 M C 2.044 178.612 176.300 0.448 0.000 1.065 158 M CA 1.456 57.046 55.300 0.483 0.000 1.122 158 M CB -0.401 32.494 32.600 0.492 0.000 1.365 158 M HN 0.406 nan 8.290 nan 0.000 0.411 159 W N 1.072 122.547 121.300 0.291 0.000 2.388 159 W HA -0.172 4.476 4.660 -0.020 0.000 0.294 159 W C 1.572 178.184 176.519 0.156 0.000 1.212 159 W CA 1.630 59.114 57.345 0.231 0.000 1.271 159 W CB -0.295 29.330 29.460 0.275 0.000 1.126 159 W HN 0.151 nan 8.180 nan 0.000 0.535 160 T N 0.489 115.072 114.554 0.049 0.000 2.759 160 T HA -0.307 4.032 4.350 -0.019 0.000 0.269 160 T C 1.304 175.911 174.700 -0.155 0.000 1.042 160 T CA 2.025 64.060 62.100 -0.108 0.000 1.140 160 T CB -0.798 68.103 68.868 0.055 0.000 0.864 160 T HN 0.400 nan 8.240 nan 0.000 0.455 161 Y N 1.585 121.804 120.300 -0.135 0.000 2.153 161 Y HA 0.007 4.546 4.550 -0.019 0.000 0.289 161 Y C 2.263 177.975 175.900 -0.313 0.000 1.127 161 Y CA 1.124 59.112 58.100 -0.187 0.000 1.131 161 Y CB -0.516 37.855 38.460 -0.147 0.000 0.995 161 Y HN 0.071 nan 8.280 nan 0.000 0.505 162 M N 1.020 120.172 119.600 -0.746 0.000 2.108 162 M HA -0.230 4.239 4.480 -0.019 0.000 0.261 162 M C 2.298 178.172 176.300 -0.710 0.000 1.066 162 M CA 2.375 57.144 55.300 -0.884 0.000 1.107 162 M CB -0.531 31.830 32.600 -0.398 0.000 1.356 162 M HN 0.389 nan 8.290 nan 0.000 0.406 163 R N -0.628 119.439 120.500 -0.721 0.000 2.189 163 R HA -0.016 4.312 4.340 -0.019 0.000 0.223 163 R C 1.271 177.357 176.300 -0.357 0.000 1.092 163 R CA 1.619 57.358 56.100 -0.602 0.000 0.989 163 R CB -0.392 29.275 30.300 -1.055 0.000 0.876 163 R HN 0.160 nan 8.270 nan 0.000 0.457 164 S N 0.054 115.513 115.700 -0.401 0.000 2.540 164 S HA 0.329 4.788 4.470 -0.019 0.000 0.222 164 S C 0.479 174.901 174.600 -0.298 0.000 1.008 164 S CA -0.091 57.944 58.200 -0.275 0.000 0.939 164 S CB 0.968 64.043 63.200 -0.209 0.000 0.865 164 S HN 0.516 nan 8.310 nan 0.000 0.499 165 A N 1.898 124.420 122.820 -0.497 0.000 2.531 165 A HA 0.485 4.793 4.320 -0.019 0.000 0.236 165 A C 0.388 177.811 177.584 -0.268 0.000 1.062 165 A CA 0.575 52.324 52.037 -0.480 0.000 0.760 165 A CB -0.126 18.349 19.000 -0.876 0.000 0.995 165 A HN 0.490 nan 8.150 nan 0.000 0.501 166 E N 2.949 123.052 120.200 -0.163 0.000 2.275 166 E HA 0.629 4.968 4.350 -0.019 0.000 0.270 166 E C -2.048 174.513 176.600 -0.065 0.000 0.882 166 E CA -1.367 54.972 56.400 -0.101 0.000 0.758 166 E CB 0.414 nan 29.700 nan 0.000 1.195 166 E HN 0.904 nan 8.360 nan 0.000 0.419 167 P HA 0.317 nan 4.420 nan 0.000 0.273 167 P C 0.405 177.648 177.300 -0.095 0.000 1.250 167 P CA -0.351 62.711 63.100 -0.063 0.000 0.793 167 P CB 0.973 32.643 31.700 -0.050 0.000 1.011 168 S N -0.548 115.107 115.700 -0.076 0.000 2.558 168 S HA 0.008 4.467 4.470 -0.019 0.000 0.293 168 S C 1.130 175.644 174.600 -0.144 0.000 1.292 168 S CA -0.214 57.934 58.200 -0.087 0.000 1.063 168 S CB -0.212 63.006 63.200 0.030 0.000 0.831 168 S HN 0.353 nan 8.310 nan 0.000 0.499 169 V N 3.226 122.945 119.914 -0.327 0.000 3.647 169 V HA 0.448 4.556 4.120 -0.019 0.000 0.279 169 V C 0.038 176.018 176.094 -0.189 0.000 1.314 169 V CA -0.202 61.955 62.300 -0.238 0.000 1.125 169 V CB -1.050 30.564 31.823 -0.348 0.000 0.907 169 V HN 0.613 nan 8.190 nan 0.000 0.434 170 F N 1.947 121.962 119.950 0.109 0.000 2.385 170 F HA 0.693 5.209 4.527 -0.020 0.000 0.336 170 F C 0.335 176.205 175.800 0.117 0.000 1.100 170 F CA -0.917 57.176 58.000 0.155 0.000 1.116 170 F CB 1.535 40.610 39.000 0.125 0.000 1.166 170 F HN 0.042 nan 8.300 nan 0.000 0.511 171 V N -0.040 120.082 119.914 0.347 0.000 2.919 171 V HA 0.820 4.929 4.120 -0.019 0.000 0.316 171 V C 0.658 176.866 176.094 0.189 0.000 1.077 171 V CA -0.719 61.691 62.300 0.185 0.000 0.977 171 V CB 1.122 32.990 31.823 0.075 0.000 1.039 171 V HN 0.816 nan 8.190 nan 0.000 0.441 172 R N 1.041 121.613 120.500 0.120 0.000 2.093 172 R HA 0.322 4.651 4.340 -0.019 0.000 0.224 172 R C 1.195 177.575 176.300 0.132 0.000 1.101 172 R CA 1.654 57.822 56.100 0.114 0.000 0.979 172 R CB -1.084 29.260 30.300 0.074 0.000 0.877 172 R HN 1.321 nan 8.270 nan 0.000 0.441 173 T N -6.056 108.572 114.554 0.124 0.000 2.841 173 T HA 0.345 4.684 4.350 -0.019 0.000 0.296 173 T C 0.857 175.652 174.700 0.159 0.000 1.166 173 T CA 0.187 62.375 62.100 0.146 0.000 1.007 173 T CB 1.587 70.515 68.868 0.100 0.000 1.253 173 T HN 0.005 nan 8.240 nan 0.000 0.511 174 T N 1.175 115.853 114.554 0.207 0.000 2.708 174 T HA -0.030 4.309 4.350 -0.019 0.000 0.266 174 T C 2.394 177.169 174.700 0.126 0.000 1.037 174 T CA 1.741 63.990 62.100 0.248 0.000 1.146 174 T CB -0.886 68.149 68.868 0.278 0.000 0.865 174 T HN 0.861 nan 8.240 nan 0.000 0.435 175 A N 1.323 124.204 122.820 0.100 0.000 1.978 175 A HA -0.072 4.237 4.320 -0.019 0.000 0.220 175 A C 2.443 180.026 177.584 -0.001 0.000 1.170 175 A CA 2.262 54.334 52.037 0.059 0.000 0.636 175 A CB -1.085 17.950 19.000 0.058 0.000 0.810 175 A HN 0.638 nan 8.150 nan 0.000 0.448 176 E N -0.867 119.322 120.200 -0.018 0.000 2.072 176 E HA 0.036 4.375 4.350 -0.019 0.000 0.191 176 E C 2.302 178.795 176.600 -0.179 0.000 0.985 176 E CA 1.526 57.884 56.400 -0.069 0.000 0.801 176 E CB -1.532 28.146 29.700 -0.037 0.000 0.750 176 E HN 0.697 nan 8.360 nan 0.000 0.452 177 G N 0.260 108.871 108.800 -0.315 0.000 2.402 177 G HA2 -0.115 3.834 3.960 -0.019 0.000 0.216 177 G HA3 -0.115 3.834 3.960 -0.019 0.000 0.216 177 G C 1.940 176.582 174.900 -0.431 0.000 1.162 177 G CA 1.253 45.900 45.100 -0.755 0.000 0.777 177 G HN 0.440 nan 8.290 nan 0.000 0.539 178 V N 1.529 121.326 119.914 -0.194 0.000 2.343 178 V HA -0.111 3.998 4.120 -0.019 0.000 0.247 178 V C 3.311 179.396 176.094 -0.015 0.000 1.051 178 V CA 1.944 64.235 62.300 -0.015 0.000 1.036 178 V CB -0.793 31.064 31.823 0.057 0.000 0.654 178 V HN 0.463 nan 8.190 nan 0.000 0.451 179 A N -0.062 122.731 122.820 -0.045 0.000 1.933 179 A HA -0.252 4.057 4.320 -0.019 0.000 0.218 179 A C 2.400 179.949 177.584 -0.057 0.000 1.175 179 A CA 2.040 54.054 52.037 -0.038 0.000 0.628 179 A CB -0.543 18.432 19.000 -0.042 0.000 0.814 179 A HN 0.487 nan 8.150 nan 0.000 0.444 180 R N -0.517 119.910 120.500 -0.121 0.000 2.075 180 R HA -0.072 4.257 4.340 -0.019 0.000 0.232 180 R C 1.918 178.204 176.300 -0.024 0.000 1.126 180 R CA 1.579 57.567 56.100 -0.187 0.000 0.963 180 R CB -0.347 29.660 30.300 -0.488 0.000 0.858 180 R HN 0.303 nan 8.270 nan 0.000 0.435 181 V N 0.929 120.909 119.914 0.111 0.000 2.295 181 V HA -0.236 3.873 4.120 -0.019 0.000 0.246 181 V C 2.331 178.492 176.094 0.111 0.000 1.049 181 V CA 1.964 64.393 62.300 0.214 0.000 1.024 181 V CB -0.474 31.474 31.823 0.209 0.000 0.648 181 V HN 0.375 nan 8.190 nan 0.000 0.447 182 R N -0.024 120.514 120.500 0.064 0.000 2.115 182 R HA -0.099 4.230 4.340 -0.019 0.000 0.230 182 R C 2.213 178.531 176.300 0.030 0.000 1.111 182 R CA 1.235 57.361 56.100 0.043 0.000 0.976 182 R CB -0.215 30.102 30.300 0.028 0.000 0.870 182 R HN 0.357 nan 8.270 nan 0.000 0.445 183 K N -0.511 119.899 120.400 0.015 0.000 2.374 183 K HA 0.190 4.499 4.320 -0.019 0.000 0.196 183 K C 1.237 177.844 176.600 0.010 0.000 1.023 183 K CA 0.208 56.497 56.287 0.004 0.000 1.103 183 K CB 1.102 33.592 32.500 -0.017 0.000 0.848 183 K HN 0.092 nan 8.250 nan 0.000 0.528 184 S N 1.113 116.833 115.700 0.033 0.000 2.577 184 S HA 0.098 4.556 4.470 -0.019 0.000 0.219 184 S C 0.128 174.764 174.600 0.060 0.000 0.962 184 S CA -0.221 58.010 58.200 0.051 0.000 0.921 184 S CB -0.035 63.225 63.200 0.101 0.000 0.789 184 S HN 0.265 nan 8.310 nan 0.000 0.497 185 K N 0.499 120.929 120.400 0.050 0.000 3.016 185 K HA -0.220 4.089 4.320 -0.019 0.000 0.262 185 K C 0.880 177.510 176.600 0.051 0.000 1.043 185 K CA 0.750 57.063 56.287 0.043 0.000 0.761 185 K CB -2.378 30.141 32.500 0.032 0.000 1.230 185 K HN 0.729 nan 8.250 nan 0.000 0.485 186 G N -0.299 108.542 108.800 0.069 0.000 2.176 186 G HA2 -0.309 3.640 3.960 -0.019 0.000 0.253 186 G HA3 -0.309 3.640 3.960 -0.019 0.000 0.253 186 G C 0.570 175.516 174.900 0.077 0.000 0.979 186 G CA 0.467 45.608 45.100 0.067 0.000 0.641 186 G HN 0.231 nan 8.290 nan 0.000 0.530 187 K N -0.725 119.735 120.400 0.100 0.000 2.387 187 K HA 0.306 4.615 4.320 -0.019 0.000 0.198 187 K C -0.189 176.525 176.600 0.190 0.000 1.022 187 K CA -0.154 56.200 56.287 0.112 0.000 1.128 187 K CB 0.350 32.904 32.500 0.090 0.000 0.853 187 K HN 0.578 nan 8.250 nan 0.000 0.523 188 Y N 0.152 120.488 120.300 0.061 0.000 2.396 188 Y HA 0.481 5.021 4.550 -0.017 0.000 0.332 188 Y C -1.468 174.501 175.900 0.115 0.000 1.034 188 Y CA -1.269 56.883 58.100 0.086 0.000 1.057 188 Y CB 1.534 40.028 38.460 0.056 0.000 1.220 188 Y HN -0.019 nan 8.280 nan 0.000 0.440 189 A N 4.889 127.478 122.820 -0.385 0.000 2.355 189 A HA 0.681 4.990 4.320 -0.019 0.000 0.324 189 A C -2.429 174.945 177.584 -0.350 0.000 1.117 189 A CA -0.575 51.337 52.037 -0.209 0.000 0.785 189 A CB 0.959 19.897 19.000 -0.102 0.000 1.254 189 A HN 0.689 nan 8.150 nan 0.000 0.453 190 Y N 1.532 121.717 120.300 -0.192 0.000 2.376 190 Y HA 0.606 5.145 4.550 -0.017 0.000 0.340 190 Y C -1.074 174.840 175.900 0.023 0.000 0.965 190 Y CA -1.231 56.831 58.100 -0.065 0.000 1.078 190 Y CB 1.469 40.012 38.460 0.137 0.000 1.193 190 Y HN 0.561 nan 8.280 nan 0.000 0.452 191 L N 8.049 129.084 121.223 -0.314 0.000 2.257 191 L HA 0.584 4.913 4.340 -0.019 0.000 0.290 191 L C -0.628 175.941 176.870 -0.502 0.000 1.044 191 L CA -0.436 54.251 54.840 -0.254 0.000 0.810 191 L CB 0.567 42.606 42.059 -0.033 0.000 1.193 191 L HN 0.661 nan 8.230 nan 0.000 0.425 192 L N -0.133 120.886 121.223 -0.340 0.000 2.600 192 L HA 0.615 4.944 4.340 -0.019 0.000 0.257 192 L C -0.844 175.966 176.870 -0.100 0.000 1.048 192 L CA -1.099 53.582 54.840 -0.265 0.000 0.869 192 L CB 1.869 43.772 42.059 -0.260 0.000 1.482 192 L HN 0.350 nan 8.230 nan 0.000 0.408 193 E N 0.797 120.973 120.200 -0.040 0.000 2.414 193 E HA 0.040 4.379 4.350 -0.019 0.000 0.263 193 E C 0.934 177.562 176.600 0.046 0.000 1.000 193 E CA 0.510 56.899 56.400 -0.019 0.000 0.914 193 E CB 1.225 30.948 29.700 0.038 0.000 0.948 193 E HN 0.762 nan 8.360 nan 0.000 0.444 194 S N 1.909 117.608 115.700 -0.002 0.000 2.402 194 S HA -0.267 4.192 4.470 -0.019 0.000 0.233 194 S C 1.924 176.612 174.600 0.146 0.000 1.030 194 S CA 1.877 60.102 58.200 0.043 0.000 1.003 194 S CB -0.788 62.399 63.200 -0.021 0.000 0.813 194 S HN 0.717 nan 8.310 nan 0.000 0.477 195 T N 0.409 115.068 114.554 0.174 0.000 2.708 195 T HA -0.051 4.288 4.350 -0.019 0.000 0.266 195 T C 1.749 176.793 174.700 0.574 0.000 1.037 195 T CA 1.589 63.904 62.100 0.360 0.000 1.146 195 T CB -0.598 68.522 68.868 0.421 0.000 0.865 195 T HN 0.311 nan 8.240 nan 0.000 0.435 196 M N 1.862 121.730 119.600 0.447 0.000 2.175 196 M HA 0.107 4.576 4.480 -0.019 0.000 0.264 196 M C 2.311 178.823 176.300 0.354 0.000 1.063 196 M CA 0.962 56.505 55.300 0.403 0.000 1.119 196 M CB -0.905 31.900 32.600 0.341 0.000 1.377 196 M HN 0.196 nan 8.290 nan 0.000 0.415 197 N N 0.547 119.414 118.700 0.278 0.000 2.069 197 N HA -0.172 4.556 4.740 -0.019 0.000 0.191 197 N C 1.525 177.180 175.510 0.243 0.000 1.031 197 N CA 1.587 54.771 53.050 0.223 0.000 0.852 197 N CB -0.069 38.511 38.487 0.154 0.000 1.018 197 N HN 0.465 nan 8.380 nan 0.000 0.423 198 E N -1.198 119.189 120.200 0.311 0.000 2.118 198 E HA -0.226 4.113 4.350 -0.019 0.000 0.195 198 E C 1.701 178.545 176.600 0.408 0.000 0.992 198 E CA 1.033 57.659 56.400 0.375 0.000 0.804 198 E CB -0.250 29.715 29.700 0.442 0.000 0.741 198 E HN 0.493 nan 8.360 nan 0.000 0.458 199 Y N 1.351 121.798 120.300 0.245 0.000 2.133 199 Y HA -0.200 4.337 4.550 -0.022 0.000 0.287 199 Y C 1.970 177.843 175.900 -0.046 0.000 1.134 199 Y CA 1.241 59.257 58.100 -0.141 0.000 1.133 199 Y CB -0.099 38.038 38.460 -0.539 0.000 0.987 199 Y HN -0.054 nan 8.280 nan 0.000 0.502 200 I N 1.003 121.516 120.570 -0.094 0.000 2.361 200 I HA -0.270 3.889 4.170 -0.019 0.000 0.251 200 I C 2.367 178.424 176.117 -0.101 0.000 1.133 200 I CA 1.711 62.919 61.300 -0.153 0.000 1.413 200 I CB -1.386 36.654 38.000 0.066 0.000 1.073 200 I HN 0.441 nan 8.210 nan 0.000 0.424 201 E N 0.604 120.808 120.200 0.006 0.000 2.265 201 E HA -0.211 4.128 4.350 -0.019 0.000 0.196 201 E C 1.158 177.764 176.600 0.010 0.000 0.996 201 E CA 0.809 57.231 56.400 0.037 0.000 0.832 201 E CB 0.267 30.025 29.700 0.097 0.000 0.756 201 E HN 0.415 nan 8.360 nan 0.000 0.491 202 Q N 0.420 120.198 119.800 -0.038 0.000 2.201 202 Q HA 0.150 4.479 4.340 -0.019 0.000 0.217 202 Q C -0.440 175.483 176.000 -0.129 0.000 0.860 202 Q CA 0.114 55.899 55.803 -0.031 0.000 0.984 202 Q CB 0.711 29.485 28.738 0.060 0.000 1.095 202 Q HN 0.014 nan 8.270 nan 0.000 0.477 203 R N 0.066 120.458 120.500 -0.180 0.000 2.637 203 R HA 0.368 4.697 4.340 -0.019 0.000 0.291 203 R C -0.071 176.178 176.300 -0.086 0.000 0.963 203 R CA -0.688 55.304 56.100 -0.181 0.000 0.901 203 R CB 1.252 31.369 30.300 -0.305 0.000 1.160 203 R HN -0.229 nan 8.270 nan 0.000 0.457 204 K N 2.207 122.575 120.400 -0.053 0.000 2.380 204 K HA 0.119 4.428 4.320 -0.019 0.000 0.267 204 K C -1.426 175.162 176.600 -0.019 0.000 0.990 204 K CA -0.743 55.529 56.287 -0.024 0.000 0.946 204 K CB 0.113 32.606 32.500 -0.012 0.000 0.937 204 K HN 0.558 nan 8.250 nan 0.000 0.491 205 P HA 0.138 nan 4.420 nan 0.000 0.258 205 P C -0.724 176.577 177.300 0.003 0.000 1.403 205 P CA -0.022 63.079 63.100 0.001 0.000 0.826 205 P CB -0.998 30.706 31.700 0.006 0.000 1.414 206 c N 1.168 119.767 118.600 -0.003 0.000 4.028 206 c HA -0.124 4.435 4.570 -0.019 0.000 0.300 206 c C 1.081 175.180 174.090 0.014 0.000 1.399 206 c CA 1.025 57.356 56.329 0.004 0.000 2.051 206 c CB -3.073 39.440 42.510 0.006 0.000 1.318 206 c HN 0.536 nan 8.230 nan 0.000 0.696 207 D N -0.585 119.826 120.400 0.018 0.000 2.440 207 D HA 0.183 4.812 4.640 -0.019 0.000 0.216 207 D C 0.536 176.858 176.300 0.036 0.000 1.150 207 D CA 0.707 54.722 54.000 0.026 0.000 0.832 207 D CB 0.055 40.870 40.800 0.025 0.000 0.992 207 D HN 0.697 nan 8.370 nan 0.000 0.502 208 T N -1.862 112.716 114.554 0.040 0.000 2.930 208 T HA 0.755 5.093 4.350 -0.019 0.000 0.290 208 T C -0.013 174.720 174.700 0.055 0.000 1.052 208 T CA -0.965 61.169 62.100 0.056 0.000 1.017 208 T CB 2.290 71.201 68.868 0.072 0.000 1.137 208 T HN 0.243 nan 8.240 nan 0.000 0.511 209 M N -0.379 119.258 119.600 0.062 0.000 2.534 209 M HA 0.571 5.040 4.480 -0.019 0.000 0.280 209 M C -1.512 174.826 176.300 0.062 0.000 1.217 209 M CA -1.075 54.261 55.300 0.059 0.000 0.893 209 M CB 2.314 34.941 32.600 0.045 0.000 1.730 209 M HN 0.697 nan 8.290 nan 0.000 0.483 210 K N 2.398 122.836 120.400 0.064 0.000 2.234 210 K HA 0.671 4.979 4.320 -0.019 0.000 0.282 210 K C -1.131 175.492 176.600 0.037 0.000 1.039 210 K CA -0.608 55.713 56.287 0.057 0.000 0.928 210 K CB 1.235 33.776 32.500 0.068 0.000 1.039 210 K HN 0.703 nan 8.250 nan 0.000 0.470 211 V N 0.572 120.502 119.914 0.026 0.000 2.823 211 V HA 0.867 4.976 4.120 -0.019 0.000 0.312 211 V C 0.159 176.259 176.094 0.010 0.000 1.072 211 V CA 0.003 62.313 62.300 0.016 0.000 0.937 211 V CB 0.727 32.556 31.823 0.010 0.000 1.013 211 V HN 1.096 nan 8.190 nan 0.000 0.430 212 G N 2.098 110.903 108.800 0.009 0.000 2.782 212 G HA2 0.334 4.283 3.960 -0.019 0.000 0.228 212 G HA3 0.334 4.283 3.960 -0.019 0.000 0.228 212 G C 0.205 175.109 174.900 0.007 0.000 1.372 212 G CA 0.004 45.110 45.100 0.009 0.000 0.862 212 G HN 2.066 nan 8.290 nan 0.000 0.547 213 G N -0.631 108.173 108.800 0.008 0.000 2.535 213 G HA2 0.557 4.505 3.960 -0.019 0.000 0.303 213 G HA3 0.557 4.505 3.960 -0.019 0.000 0.303 213 G C 0.039 174.931 174.900 -0.013 0.000 1.237 213 G CA -0.200 44.899 45.100 -0.003 0.000 0.986 213 G HN 0.841 nan 8.290 nan 0.000 0.494 214 N N -0.534 118.143 118.700 -0.038 0.000 2.503 214 N HA 0.163 4.892 4.740 -0.019 0.000 0.267 214 N C 1.418 176.880 175.510 -0.080 0.000 1.214 214 N CA -0.449 52.553 53.050 -0.081 0.000 0.959 214 N CB 1.627 40.047 38.487 -0.112 0.000 1.142 214 N HN 0.288 nan 8.380 nan 0.000 0.455 215 L N -0.323 120.801 121.223 -0.165 0.000 2.341 215 L HA 0.043 4.372 4.340 -0.019 0.000 0.214 215 L C 0.285 177.024 176.870 -0.219 0.000 1.115 215 L CA 0.696 55.434 54.840 -0.171 0.000 0.820 215 L CB -0.326 41.461 42.059 -0.453 0.000 0.944 215 L HN 0.625 nan 8.230 nan 0.000 0.452 216 D N -2.458 117.751 120.400 -0.318 0.000 2.759 216 D HA 0.306 4.935 4.640 -0.019 0.000 0.321 216 D C -0.937 175.234 176.300 -0.215 0.000 1.267 216 D CA -0.560 53.287 54.000 -0.255 0.000 0.933 216 D CB 1.499 42.054 40.800 -0.407 0.000 1.431 216 D HN -0.288 nan 8.370 nan 0.000 0.504 217 S N -0.938 114.656 115.700 -0.176 0.000 2.672 217 S HA 0.671 5.130 4.470 -0.019 0.000 0.291 217 S C -0.616 173.875 174.600 -0.182 0.000 1.145 217 S CA -0.926 57.173 58.200 -0.169 0.000 1.013 217 S CB 1.415 64.542 63.200 -0.120 0.000 1.017 217 S HN 0.669 nan 8.310 nan 0.000 0.487 218 K N 0.917 121.180 120.400 -0.228 0.000 2.395 218 K HA 0.866 5.174 4.320 -0.019 0.000 0.272 218 K C -0.570 175.845 176.600 -0.309 0.000 0.984 218 K CA -1.263 54.879 56.287 -0.241 0.000 0.816 218 K CB 0.908 33.263 32.500 -0.242 0.000 1.504 218 K HN 0.639 nan 8.250 nan 0.000 0.375 219 G N -0.323 108.278 108.800 -0.332 0.000 2.692 219 G HA2 0.556 4.504 3.960 -0.019 0.000 0.291 219 G HA3 0.556 4.504 3.960 -0.019 0.000 0.291 219 G C -2.024 172.647 174.900 -0.381 0.000 1.423 219 G CA -0.615 44.237 45.100 -0.414 0.000 0.843 219 G HN 0.285 nan 8.290 nan 0.000 0.486 220 Y N -0.291 119.724 120.300 -0.474 0.000 2.334 220 Y HA 0.709 5.252 4.550 -0.013 0.000 0.328 220 Y C 0.899 176.483 175.900 -0.528 0.000 1.130 220 Y CA -0.897 56.869 58.100 -0.556 0.000 1.163 220 Y CB 2.047 39.985 38.460 -0.871 0.000 1.207 220 Y HN 0.731 nan 8.280 nan 0.000 0.471 221 G N 2.342 111.194 108.800 0.088 0.000 2.574 221 G HA2 0.592 4.541 3.960 -0.019 0.000 0.299 221 G HA3 0.592 4.541 3.960 -0.019 0.000 0.299 221 G C -1.481 173.790 174.900 0.619 0.000 1.298 221 G CA -0.843 44.479 45.100 0.371 0.000 0.952 221 G HN 0.368 nan 8.290 nan 0.000 0.477 222 I N 1.298 122.176 120.570 0.514 0.000 2.441 222 I HA 0.462 4.621 4.170 -0.019 0.000 0.287 222 I C 0.763 176.970 176.117 0.151 0.000 1.049 222 I CA -0.562 60.911 61.300 0.289 0.000 1.381 222 I CB 0.857 38.952 38.000 0.159 0.000 1.409 222 I HN 0.528 nan 8.210 nan 0.000 0.523 223 A N 5.625 128.433 122.820 -0.020 0.000 2.325 223 A HA 0.872 5.181 4.320 -0.019 0.000 0.333 223 A C 0.025 177.469 177.584 -0.233 0.000 1.155 223 A CA -0.360 51.498 52.037 -0.297 0.000 0.814 223 A CB 1.212 19.858 19.000 -0.590 0.000 1.206 223 A HN 0.781 nan 8.150 nan 0.000 0.482 224 T N -0.541 113.853 114.554 -0.266 0.000 2.896 224 T HA 0.728 5.067 4.350 -0.019 0.000 0.297 224 T C -3.217 171.345 174.700 -0.230 0.000 1.108 224 T CA -2.029 59.949 62.100 -0.204 0.000 1.004 224 T CB 1.471 70.254 68.868 -0.142 0.000 1.159 224 T HN 0.297 nan 8.240 nan 0.000 0.499 225 P HA 0.203 nan 4.420 nan 0.000 0.269 225 P C -0.398 176.801 177.300 -0.169 0.000 1.209 225 P CA -0.447 62.535 63.100 -0.197 0.000 0.776 225 P CB 0.374 31.979 31.700 -0.159 0.000 0.876 226 K N 2.114 122.410 120.400 -0.172 0.000 2.472 226 K HA 0.209 4.518 4.320 -0.019 0.000 0.280 226 K C 1.191 177.734 176.600 -0.095 0.000 1.028 226 K CA 1.175 57.384 56.287 -0.130 0.000 1.045 226 K CB -0.764 31.662 32.500 -0.124 0.000 0.902 226 K HN 0.763 nan 8.250 nan 0.000 0.478 227 G N 2.050 110.805 108.800 -0.075 0.000 2.176 227 G HA2 -0.300 3.649 3.960 -0.019 0.000 0.253 227 G HA3 -0.300 3.649 3.960 -0.019 0.000 0.253 227 G C 0.136 175.002 174.900 -0.057 0.000 0.979 227 G CA 0.327 45.393 45.100 -0.057 0.000 0.641 227 G HN 0.732 nan 8.290 nan 0.000 0.530 228 S N 0.458 116.115 115.700 -0.072 0.000 2.563 228 S HA 0.411 4.870 4.470 -0.019 0.000 0.284 228 S C 1.918 176.485 174.600 -0.054 0.000 1.331 228 S CA 1.014 59.171 58.200 -0.072 0.000 1.047 228 S CB 0.798 63.941 63.200 -0.095 0.000 0.859 228 S HN 1.573 nan 8.310 nan 0.000 0.514 229 S N 4.375 120.045 115.700 -0.049 0.000 2.561 229 S HA 0.083 4.542 4.470 -0.019 0.000 0.225 229 S C 1.427 176.012 174.600 -0.025 0.000 0.977 229 S CA 0.202 58.383 58.200 -0.031 0.000 0.926 229 S CB -0.384 62.800 63.200 -0.026 0.000 0.769 229 S HN 0.719 nan 8.310 nan 0.000 0.533 230 L N 0.785 121.981 121.223 -0.046 0.000 2.416 230 L HA 0.252 4.581 4.340 -0.019 0.000 0.216 230 L C 2.791 179.657 176.870 -0.007 0.000 1.098 230 L CA 0.504 55.324 54.840 -0.034 0.000 0.840 230 L CB -0.948 41.046 42.059 -0.109 0.000 0.981 230 L HN 0.481 nan 8.230 nan 0.000 0.462 231 G N 0.947 109.733 108.800 -0.024 0.000 2.529 231 G HA2 -0.418 3.531 3.960 -0.019 0.000 0.219 231 G HA3 -0.418 3.531 3.960 -0.019 0.000 0.219 231 G C 1.309 176.218 174.900 0.015 0.000 1.177 231 G CA 1.519 46.612 45.100 -0.011 0.000 0.773 231 G HN 0.382 nan 8.290 nan 0.000 0.573 232 N N 1.083 119.792 118.700 0.015 0.000 2.069 232 N HA -0.015 4.714 4.740 -0.019 0.000 0.191 232 N C 2.410 177.941 175.510 0.035 0.000 1.031 232 N CA 2.033 55.097 53.050 0.023 0.000 0.852 232 N CB -0.491 38.007 38.487 0.018 0.000 1.018 232 N HN 0.283 nan 8.380 nan 0.000 0.423 233 A N -0.129 122.718 122.820 0.046 0.000 1.902 233 A HA -0.055 4.254 4.320 -0.019 0.000 0.217 233 A C 2.431 180.058 177.584 0.072 0.000 1.181 233 A CA 1.538 53.612 52.037 0.063 0.000 0.623 233 A CB -0.877 18.175 19.000 0.087 0.000 0.818 233 A HN 0.200 nan 8.150 nan 0.000 0.443 234 V N 0.820 120.784 119.914 0.082 0.000 2.407 234 V HA -0.256 3.853 4.120 -0.019 0.000 0.248 234 V C 2.435 178.569 176.094 0.068 0.000 1.055 234 V CA 2.316 64.668 62.300 0.087 0.000 1.049 234 V CB -1.058 30.816 31.823 0.085 0.000 0.662 234 V HN 0.772 nan 8.190 nan 0.000 0.455 235 N N 0.347 119.083 118.700 0.061 0.000 2.084 235 N HA -0.129 4.600 4.740 -0.019 0.000 0.190 235 N C 1.684 177.222 175.510 0.046 0.000 1.030 235 N CA 1.608 54.695 53.050 0.062 0.000 0.849 235 N CB -0.280 38.240 38.487 0.054 0.000 1.012 235 N HN 0.432 nan 8.380 nan 0.000 0.423 236 L N -0.281 120.963 121.223 0.034 0.000 2.083 236 L HA -0.080 4.249 4.340 -0.019 0.000 0.209 236 L C 2.437 179.307 176.870 -0.000 0.000 1.083 236 L CA 1.177 56.028 54.840 0.017 0.000 0.752 236 L CB -0.706 41.363 42.059 0.016 0.000 0.899 236 L HN 0.246 nan 8.230 nan 0.000 0.433 237 A N -0.193 122.631 122.820 0.006 0.000 1.902 237 A HA -0.132 4.177 4.320 -0.019 0.000 0.217 237 A C 2.359 179.925 177.584 -0.031 0.000 1.181 237 A CA 1.616 53.636 52.037 -0.028 0.000 0.623 237 A CB -0.747 18.260 19.000 0.010 0.000 0.818 237 A HN 0.185 nan 8.150 nan 0.000 0.443 238 V N 0.227 120.153 119.914 0.020 0.000 2.343 238 V HA -0.261 3.847 4.120 -0.019 0.000 0.247 238 V C 2.566 178.684 176.094 0.040 0.000 1.051 238 V CA 1.979 64.310 62.300 0.052 0.000 1.036 238 V CB -0.740 31.155 31.823 0.120 0.000 0.654 238 V HN 0.578 nan 8.190 nan 0.000 0.451 239 L N -0.245 120.994 121.223 0.027 0.000 2.046 239 L HA -0.210 4.119 4.340 -0.019 0.000 0.208 239 L C 2.576 179.438 176.870 -0.014 0.000 1.077 239 L CA 1.931 56.780 54.840 0.015 0.000 0.747 239 L CB -0.656 41.410 42.059 0.012 0.000 0.896 239 L HN 0.324 nan 8.230 nan 0.000 0.432 240 K N 0.819 121.190 120.400 -0.048 0.000 2.026 240 K HA -0.168 4.141 4.320 -0.019 0.000 0.208 240 K C 2.155 178.694 176.600 -0.100 0.000 1.048 240 K CA 1.284 57.515 56.287 -0.093 0.000 0.929 240 K CB -0.073 32.325 32.500 -0.170 0.000 0.713 240 K HN 0.223 nan 8.250 nan 0.000 0.439 241 L N 0.987 122.149 121.223 -0.101 0.000 2.131 241 L HA -0.181 4.148 4.340 -0.019 0.000 0.210 241 L C 2.358 179.223 176.870 -0.008 0.000 1.092 241 L CA 1.112 55.912 54.840 -0.067 0.000 0.759 241 L CB -0.567 41.462 42.059 -0.050 0.000 0.903 241 L HN 0.335 nan 8.230 nan 0.000 0.435 242 N N 0.451 119.160 118.700 0.016 0.000 2.135 242 N HA -0.182 4.547 4.740 -0.019 0.000 0.186 242 N C 1.736 177.257 175.510 0.019 0.000 1.027 242 N CA 1.332 54.405 53.050 0.039 0.000 0.849 242 N CB 0.067 38.586 38.487 0.054 0.000 1.002 242 N HN 0.252 nan 8.380 nan 0.000 0.425 243 E N -0.356 119.845 120.200 0.002 0.000 2.204 243 E HA -0.193 4.146 4.350 -0.019 0.000 0.195 243 E C 1.296 177.894 176.600 -0.004 0.000 0.990 243 E CA 1.003 57.401 56.400 -0.002 0.000 0.821 243 E CB -0.069 29.625 29.700 -0.010 0.000 0.750 243 E HN 0.704 nan 8.360 nan 0.000 0.477 244 Q N -0.803 118.991 119.800 -0.011 0.000 2.320 244 Q HA 0.156 4.485 4.340 -0.019 0.000 0.201 244 Q C 1.019 177.023 176.000 0.007 0.000 0.910 244 Q CA 0.529 56.328 55.803 -0.007 0.000 0.946 244 Q CB 0.734 29.461 28.738 -0.019 0.000 1.062 244 Q HN 0.190 nan 8.270 nan 0.000 0.503 245 G N 1.398 110.207 108.800 0.015 0.000 2.159 245 G HA2 -0.289 3.660 3.960 -0.019 0.000 0.256 245 G HA3 -0.289 3.660 3.960 -0.019 0.000 0.256 245 G C 0.542 175.466 174.900 0.039 0.000 0.977 245 G CA 0.286 45.403 45.100 0.028 0.000 0.652 245 G HN 0.387 nan 8.290 nan 0.000 0.531 246 L N 0.357 121.599 121.223 0.032 0.000 2.093 246 L HA 0.136 4.465 4.340 -0.019 0.000 0.208 246 L C 2.768 179.673 176.870 0.057 0.000 1.085 246 L CA 2.349 57.210 54.840 0.036 0.000 0.755 246 L CB -0.727 41.343 42.059 0.018 0.000 0.904 246 L HN 0.484 nan 8.230 nan 0.000 0.435 247 L N -0.450 120.820 121.223 0.078 0.000 2.083 247 L HA -0.225 4.104 4.340 -0.019 0.000 0.209 247 L C 2.309 179.291 176.870 0.186 0.000 1.083 247 L CA 1.272 56.202 54.840 0.149 0.000 0.752 247 L CB -0.731 41.442 42.059 0.191 0.000 0.899 247 L HN 0.259 nan 8.230 nan 0.000 0.433 248 D N 0.191 120.665 120.400 0.124 0.000 2.144 248 D HA -0.188 4.441 4.640 -0.019 0.000 0.200 248 D C 2.100 178.478 176.300 0.131 0.000 0.978 248 D CA 1.081 55.148 54.000 0.112 0.000 0.833 248 D CB 0.017 40.861 40.800 0.073 0.000 0.961 248 D HN 0.273 nan 8.370 nan 0.000 0.470 249 K N 0.763 121.230 120.400 0.112 0.000 2.057 249 K HA -0.074 4.234 4.320 -0.019 0.000 0.207 249 K C 2.287 178.976 176.600 0.148 0.000 1.049 249 K CA 0.604 56.954 56.287 0.105 0.000 0.931 249 K CB -0.060 32.482 32.500 0.070 0.000 0.714 249 K HN 0.086 nan 8.250 nan 0.000 0.440 250 L N 0.789 122.121 121.223 0.182 0.000 2.093 250 L HA -0.150 4.179 4.340 -0.019 0.000 0.208 250 L C 2.662 179.865 176.870 0.556 0.000 1.085 250 L CA 1.209 56.222 54.840 0.288 0.000 0.755 250 L CB -0.347 41.751 42.059 0.065 0.000 0.904 250 L HN 0.248 nan 8.230 nan 0.000 0.435 251 K N 0.214 120.899 120.400 0.476 0.000 2.057 251 K HA -0.160 4.149 4.320 -0.019 0.000 0.206 251 K C 1.940 178.735 176.600 0.325 0.000 1.050 251 K CA 1.282 57.759 56.287 0.317 0.000 0.935 251 K CB 0.077 32.529 32.500 -0.081 0.000 0.715 251 K HN 0.254 nan 8.250 nan 0.000 0.439 252 N N 1.321 120.183 118.700 0.269 0.000 2.120 252 N HA -0.199 4.530 4.740 -0.019 0.000 0.188 252 N C 1.608 177.251 175.510 0.222 0.000 1.024 252 N CA 1.144 54.370 53.050 0.293 0.000 0.852 252 N CB -0.155 38.470 38.487 0.229 0.000 1.003 252 N HN 0.298 nan 8.380 nan 0.000 0.424 253 K N -0.161 120.327 120.400 0.146 0.000 2.063 253 K HA -0.143 4.166 4.320 -0.019 0.000 0.208 253 K C 1.339 177.830 176.600 -0.182 0.000 1.048 253 K CA 1.304 57.541 56.287 -0.084 0.000 0.928 253 K CB -0.122 32.238 32.500 -0.234 0.000 0.713 253 K HN 0.205 nan 8.250 nan 0.000 0.442 254 W N -1.284 120.177 121.300 0.269 0.000 3.114 254 W HA 0.125 4.772 4.660 -0.023 0.000 0.279 254 W C 1.716 178.277 176.519 0.070 0.000 1.277 254 W CA -0.767 56.679 57.345 0.168 0.000 1.630 254 W CB 0.198 29.748 29.460 0.151 0.000 1.087 254 W HN 0.169 nan 8.180 nan 0.000 0.637 255 W N -2.307 118.990 121.300 -0.006 0.000 2.850 255 W HA 0.004 4.656 4.660 -0.013 0.000 0.260 255 W C 1.235 177.495 176.519 -0.432 0.000 1.129 255 W CA 0.660 57.812 57.345 -0.323 0.000 1.587 255 W CB -0.416 28.494 29.460 -0.916 0.000 1.041 255 W HN -0.123 nan 8.180 nan 0.000 0.614 256 Y N 0.019 120.529 120.300 0.351 0.000 2.607 256 Y HA 0.061 4.604 4.550 -0.012 0.000 0.276 256 Y C 1.930 177.894 175.900 0.108 0.000 1.117 256 Y CA -0.060 58.155 58.100 0.193 0.000 1.273 256 Y CB -1.087 37.472 38.460 0.165 0.000 1.282 256 Y HN -0.254 nan 8.280 nan 0.000 0.514 257 D N 1.186 121.711 120.400 0.208 0.000 2.158 257 D HA -0.139 4.490 4.640 -0.019 0.000 0.197 257 D C 1.784 178.120 176.300 0.060 0.000 0.995 257 D CA 2.110 56.170 54.000 0.101 0.000 0.846 257 D CB -0.081 40.737 40.800 0.030 0.000 0.941 257 D HN 0.442 nan 8.370 nan 0.000 0.456 258 K N 0.843 121.272 120.400 0.049 0.000 2.514 258 K HA 0.427 4.736 4.320 -0.019 0.000 0.207 258 K C 0.875 177.501 176.600 0.044 0.000 1.035 258 K CA 0.264 56.567 56.287 0.028 0.000 1.113 258 K CB -0.136 nan 32.500 nan 0.000 0.846 258 K HN 0.204 nan 8.250 nan 0.000 0.491 259 G N 0.477 109.325 108.800 0.080 0.000 2.474 259 G HA2 0.174 4.122 3.960 -0.019 0.000 0.233 259 G HA3 0.174 4.122 3.960 -0.019 0.000 0.233 259 G C 0.263 175.184 174.900 0.034 0.000 1.278 259 G CA -0.103 45.038 45.100 0.069 0.000 0.861 259 G HN 0.587 nan 8.290 nan 0.000 0.567 260 E N 0.123 120.327 120.200 0.006 0.000 2.538 260 E HA 0.100 4.439 4.350 -0.019 0.000 0.207 260 E C 0.421 177.024 176.600 0.006 0.000 1.002 260 E CA -0.159 56.242 56.400 0.001 0.000 0.952 260 E CB 0.602 30.292 29.700 -0.017 0.000 1.031 260 E HN 0.366 nan 8.360 nan 0.000 0.476 261 c N 1.065 119.675 118.600 0.017 0.000 2.742 261 c HA 0.558 5.117 4.570 -0.019 0.000 0.283 261 c C 0.956 175.062 174.090 0.026 0.000 1.451 261 c CA -0.233 56.107 56.329 0.019 0.000 1.785 261 c CB -0.781 41.740 42.510 0.018 0.000 2.664 261 c HN 0.570 nan 8.230 nan 0.000 0.544 262 G N 0.000 108.817 108.800 0.028 0.000 5.446 262 G HA2 0.000 3.949 3.960 -0.019 0.000 0.244 262 G HA3 0.000 3.949 3.960 -0.019 0.000 0.244 262 G CA 0.000 45.115 45.100 0.026 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925