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 2i3v_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 CNLDSKGYGI 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 0.000 175.532 175.510 0.036 0.000 1.280 3 N CA 0.000 53.075 53.050 0.042 0.000 0.885 3 N CB 0.000 38.526 38.487 0.065 0.000 1.341 4 K N 0.571 120.985 120.400 0.024 0.000 2.098 4 K HA 0.638 4.958 4.320 -0.000 0.000 0.258 4 K C -0.606 176.004 176.600 0.018 0.000 0.973 4 K CA -0.213 56.082 56.287 0.013 0.000 0.898 4 K CB 0.923 33.421 32.500 -0.004 0.000 1.057 4 K HN 0.432 nan 8.250 nan 0.000 0.447 5 T N 2.715 117.281 114.554 0.019 0.000 2.829 5 T HA 0.101 4.451 4.350 -0.000 0.000 0.293 5 T C -0.262 174.434 174.700 -0.006 0.000 0.970 5 T CA -0.428 61.690 62.100 0.031 0.000 1.168 5 T CB 0.158 69.039 68.868 0.021 0.000 0.911 5 T HN 0.345 nan 8.240 nan 0.000 0.535 6 V N 5.080 124.981 119.914 -0.022 0.000 2.555 6 V HA 0.126 4.246 4.120 -0.000 0.000 0.286 6 V C 0.479 176.551 176.094 -0.037 0.000 1.044 6 V CA -0.487 61.723 62.300 -0.151 0.000 1.026 6 V CB 1.270 32.764 31.823 -0.548 0.000 0.981 6 V HN 0.647 nan 8.190 nan 0.000 0.480 7 V N 6.342 126.220 119.914 -0.061 0.000 2.348 7 V HA 0.247 4.367 4.120 -0.000 0.000 0.270 7 V C 0.054 176.131 176.094 -0.030 0.000 1.037 7 V CA -0.382 61.908 62.300 -0.018 0.000 0.872 7 V CB 1.448 33.255 31.823 -0.028 0.000 1.002 7 V HN 0.604 nan 8.190 nan 0.000 0.464 8 V N 4.625 124.552 119.914 0.022 0.000 2.333 8 V HA 0.276 4.396 4.120 -0.000 0.000 0.274 8 V C 0.615 176.691 176.094 -0.031 0.000 1.028 8 V CA -0.126 62.172 62.300 -0.002 0.000 0.851 8 V CB 1.546 33.401 31.823 0.053 0.000 1.000 8 V HN 0.919 nan 8.190 nan 0.000 0.456 9 T N 4.079 118.598 114.554 -0.059 0.000 2.897 9 T HA 0.547 4.897 4.350 -0.000 0.000 0.294 9 T C -0.069 174.573 174.700 -0.097 0.000 1.004 9 T CA 0.274 62.329 62.100 -0.076 0.000 1.106 9 T CB 1.222 70.045 68.868 -0.075 0.000 0.949 9 T HN 0.910 nan 8.240 nan 0.000 0.520 10 T N 3.203 117.677 114.554 -0.133 0.000 2.648 10 T HA 0.673 5.023 4.350 -0.000 0.000 0.304 10 T C -1.819 172.756 174.700 -0.209 0.000 1.312 10 T CA -0.647 61.356 62.100 -0.162 0.000 1.023 10 T CB 0.970 69.737 68.868 -0.168 0.000 1.612 10 T HN 0.688 nan 8.240 nan 0.000 0.487 11 I N 0.999 121.432 120.570 -0.228 0.000 2.913 11 I HA 0.509 4.679 4.170 -0.000 0.000 0.302 11 I C -1.325 174.683 176.117 -0.181 0.000 1.246 11 I CA -1.228 59.920 61.300 -0.252 0.000 1.010 11 I CB 1.912 39.650 38.000 -0.437 0.000 1.259 11 I HN 0.559 nan 8.210 nan 0.000 0.434 12 L N 5.156 126.298 121.223 -0.135 0.000 2.342 12 L HA 0.349 4.689 4.340 -0.000 0.000 0.285 12 L C -0.778 176.087 176.870 -0.009 0.000 1.095 12 L CA 0.257 55.058 54.840 -0.065 0.000 0.843 12 L CB 0.260 42.299 42.059 -0.034 0.000 1.201 12 L HN 0.459 nan 8.230 nan 0.000 0.445 13 E N 2.177 122.392 120.200 0.026 0.000 2.313 13 E HA 0.260 4.610 4.350 -0.000 0.000 0.280 13 E C -1.240 175.417 176.600 0.094 0.000 0.898 13 E CA -0.343 56.120 56.400 0.106 0.000 0.803 13 E CB 1.520 31.319 29.700 0.164 0.000 1.286 13 E HN 0.377 nan 8.360 nan 0.000 0.401 14 S N 5.615 121.315 115.700 0.001 0.000 2.565 14 S HA 0.331 4.801 4.470 -0.000 0.000 0.276 14 S C -1.918 172.318 174.600 -0.605 0.000 1.326 14 S CA -0.900 57.154 58.200 -0.244 0.000 1.045 14 S CB 1.039 64.163 63.200 -0.127 0.000 0.918 14 S HN 0.498 nan 8.310 nan 0.000 0.505 15 P HA 0.215 nan 4.420 nan 0.000 0.248 15 P C -0.254 176.600 177.300 -0.742 0.000 1.708 15 P CA -0.094 62.422 63.100 -0.972 0.000 1.062 15 P CB -0.086 30.866 31.700 -1.245 0.000 1.562 16 Y N -0.047 120.043 120.300 -0.350 0.000 2.243 16 Y HA 0.046 4.596 4.550 -0.000 0.000 0.293 16 Y C 1.359 177.114 175.900 -0.243 0.000 1.124 16 Y CA 0.930 58.915 58.100 -0.192 0.000 1.159 16 Y CB 0.155 38.569 38.460 -0.077 0.000 1.008 16 Y HN -0.231 nan 8.280 nan 0.000 0.527 17 V N 1.307 121.185 119.914 -0.061 0.000 2.610 17 V HA 0.318 4.438 4.120 -0.000 0.000 0.298 17 V C -0.747 175.306 176.094 -0.068 0.000 1.067 17 V CA -0.899 61.337 62.300 -0.106 0.000 0.894 17 V CB 1.533 33.281 31.823 -0.124 0.000 1.015 17 V HN 0.070 nan 8.190 nan 0.000 0.432 18 M N 4.641 124.217 119.600 -0.039 0.000 2.572 18 M HA 0.662 5.142 4.480 -0.000 0.000 0.299 18 M C -0.703 175.661 176.300 0.107 0.000 1.205 18 M CA -0.771 54.544 55.300 0.026 0.000 0.876 18 M CB 2.383 34.991 32.600 0.012 0.000 1.728 18 M HN 0.331 nan 8.290 nan 0.000 0.458 19 M N 2.098 121.741 119.600 0.072 0.000 2.219 19 M HA 0.265 4.745 4.480 -0.000 0.000 0.353 19 M C -0.103 176.242 176.300 0.074 0.000 1.304 19 M CA 0.261 55.558 55.300 -0.005 0.000 1.115 19 M CB -0.008 32.442 32.600 -0.250 0.000 1.664 19 M HN 0.556 nan 8.290 nan 0.000 0.459 20 K N 1.580 122.031 120.400 0.086 0.000 2.336 20 K HA -0.034 4.286 4.320 -0.000 0.000 0.262 20 K C 0.980 177.684 176.600 0.173 0.000 0.992 20 K CA -0.186 56.175 56.287 0.124 0.000 0.927 20 K CB 0.682 33.236 32.500 0.089 0.000 0.956 20 K HN 0.341 nan 8.250 nan 0.000 0.495 21 K N 1.438 121.913 120.400 0.126 0.000 2.113 21 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 21 K C 0.680 177.307 176.600 0.046 0.000 1.047 21 K CA 1.695 58.042 56.287 0.100 0.000 0.928 21 K CB 0.049 32.590 32.500 0.068 0.000 0.716 21 K HN 0.452 nan 8.250 nan 0.000 0.446 22 N N 0.190 118.901 118.700 0.019 0.000 2.321 22 N HA -0.001 4.739 4.740 -0.000 0.000 0.242 22 N C 0.318 175.769 175.510 -0.097 0.000 1.141 22 N CA 0.201 53.214 53.050 -0.060 0.000 0.864 22 N CB 0.109 38.576 38.487 -0.033 0.000 1.100 22 N HN 0.495 nan 8.380 nan 0.000 0.510 23 H N 0.276 119.320 119.070 -0.044 0.000 2.518 23 H HA -0.023 4.533 4.556 -0.000 0.000 0.294 23 H C 1.222 176.504 175.328 -0.077 0.000 1.083 23 H CA 1.256 57.251 56.048 -0.089 0.000 1.264 23 H CB 0.237 29.926 29.762 -0.120 0.000 1.370 23 H HN 0.046 nan 8.280 nan 0.000 0.560 24 E N 1.160 121.046 120.200 -0.523 0.000 2.072 24 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 24 E C 2.113 178.634 176.600 -0.133 0.000 0.985 24 E CA 1.661 57.871 56.400 -0.317 0.000 0.801 24 E CB -0.269 29.238 29.700 -0.320 0.000 0.750 24 E HN 0.890 nan 8.360 nan 0.000 0.452 25 M N -0.627 118.904 119.600 -0.114 0.000 2.495 25 M HA 0.261 4.741 4.480 -0.000 0.000 0.237 25 M C 0.520 176.792 176.300 -0.046 0.000 1.131 25 M CA 0.352 55.614 55.300 -0.065 0.000 1.032 25 M CB 0.202 32.768 32.600 -0.056 0.000 1.513 25 M HN -0.182 nan 8.290 nan 0.000 0.488 26 L N 0.384 121.579 121.223 -0.046 0.000 2.331 26 L HA 0.652 4.992 4.340 -0.000 0.000 0.268 26 L C -0.498 176.346 176.870 -0.043 0.000 1.015 26 L CA -0.701 54.116 54.840 -0.038 0.000 0.807 26 L CB 1.928 43.964 42.059 -0.038 0.000 1.293 26 L HN 0.101 nan 8.230 nan 0.000 0.451 27 E N -0.908 119.265 120.200 -0.044 0.000 2.367 27 E HA 0.575 4.925 4.350 -0.000 0.000 0.273 27 E C -0.068 176.505 176.600 -0.045 0.000 0.903 27 E CA 0.246 56.622 56.400 -0.041 0.000 0.764 27 E CB 2.062 31.748 29.700 -0.024 0.000 1.252 27 E HN 0.741 nan 8.360 nan 0.000 0.446 28 G N 2.419 111.202 108.800 -0.030 0.000 2.574 28 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.282 28 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.282 28 G C 0.496 175.412 174.900 0.026 0.000 1.257 28 G CA 0.350 45.451 45.100 0.003 0.000 0.956 28 G HN 0.653 nan 8.290 nan 0.000 0.560 29 N N 1.471 120.207 118.700 0.060 0.000 2.588 29 N HA -0.031 4.709 4.740 -0.000 0.000 0.190 29 N C 1.739 177.313 175.510 0.107 0.000 1.094 29 N CA 1.333 54.472 53.050 0.148 0.000 0.921 29 N CB -0.074 38.439 38.487 0.043 0.000 0.959 29 N HN 0.569 nan 8.380 nan 0.000 0.448 30 E N 0.330 120.533 120.200 0.006 0.000 2.435 30 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 30 E C 1.403 177.954 176.600 -0.082 0.000 1.029 30 E CA 0.095 56.490 56.400 -0.009 0.000 0.865 30 E CB 0.085 29.776 29.700 -0.014 0.000 0.833 30 E HN 0.411 nan 8.360 nan 0.000 0.510 31 R N -0.220 120.121 120.500 -0.266 0.000 2.280 31 R HA -0.014 4.326 4.340 -0.000 0.000 0.207 31 R C 0.114 176.070 176.300 -0.574 0.000 1.043 31 R CA 0.631 56.433 56.100 -0.497 0.000 1.006 31 R CB 0.112 29.884 30.300 -0.879 0.000 0.885 31 R HN 0.088 nan 8.270 nan 0.000 0.467 32 Y N 0.056 120.373 120.300 0.028 0.000 2.598 32 Y HA 0.350 4.900 4.550 -0.000 0.000 0.340 32 Y C 0.049 175.953 175.900 0.008 0.000 1.038 32 Y CA -1.539 56.563 58.100 0.003 0.000 1.100 32 Y CB 1.455 39.906 38.460 -0.015 0.000 1.281 32 Y HN -0.030 nan 8.280 nan 0.000 0.488 33 E N -0.120 120.165 120.200 0.141 0.000 2.430 33 E HA 0.808 5.158 4.350 -0.000 0.000 0.279 33 E C -0.753 175.666 176.600 -0.303 0.000 1.003 33 E CA -1.152 55.258 56.400 0.017 0.000 0.801 33 E CB 2.532 32.324 29.700 0.154 0.000 1.313 33 E HN 0.986 nan 8.360 nan 0.000 0.459 34 G N -0.098 108.188 108.800 -0.856 0.000 2.361 34 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.331 34 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.331 34 G C -0.585 173.443 174.900 -1.454 0.000 1.324 34 G CA -0.303 43.842 45.100 -1.592 0.000 0.984 34 G HN 0.646 nan 8.290 nan 0.000 0.586 35 Y N 0.022 119.436 120.300 -1.477 0.000 2.097 35 Y HA -0.136 4.414 4.550 -0.000 0.000 0.282 35 Y C 3.026 178.778 175.900 -0.248 0.000 1.152 35 Y CA 3.131 60.849 58.100 -0.636 0.000 1.136 35 Y CB -0.556 37.822 38.460 -0.136 0.000 0.975 35 Y HN 0.582 nan 8.280 nan 0.000 0.498 36 C N -0.793 118.594 119.300 0.146 0.000 2.432 36 C HA -0.091 4.369 4.460 -0.000 0.000 0.282 36 C C 2.799 177.725 174.990 -0.106 0.000 1.388 36 C CA 0.856 59.909 59.018 0.058 0.000 1.777 36 C CB -1.252 26.567 27.740 0.131 0.000 1.882 36 C HN 0.525 nan 8.230 nan 0.000 0.520 37 V N 1.100 120.931 119.914 -0.138 0.000 2.307 37 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 37 V C 2.080 178.135 176.094 -0.064 0.000 1.045 37 V CA 2.199 64.457 62.300 -0.070 0.000 1.024 37 V CB -0.628 31.171 31.823 -0.041 0.000 0.651 37 V HN 0.418 nan 8.190 nan 0.000 0.449 38 D N -0.085 120.252 120.400 -0.106 0.000 2.117 38 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 38 D C 1.887 178.089 176.300 -0.164 0.000 0.987 38 D CA 1.011 54.972 54.000 -0.065 0.000 0.829 38 D CB -0.331 40.477 40.800 0.013 0.000 0.961 38 D HN 0.312 nan 8.370 nan 0.000 0.460 39 L N 0.714 121.764 121.223 -0.288 0.000 2.046 39 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 39 L C 2.040 178.745 176.870 -0.275 0.000 1.077 39 L CA 1.621 56.262 54.840 -0.333 0.000 0.747 39 L CB -0.818 40.976 42.059 -0.441 0.000 0.896 39 L HN -0.011 nan 8.230 nan 0.000 0.432 40 A N -0.502 122.164 122.820 -0.257 0.000 1.902 40 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 40 A C 2.459 179.767 177.584 -0.460 0.000 1.181 40 A CA 1.842 53.661 52.037 -0.363 0.000 0.623 40 A CB -1.153 17.636 19.000 -0.351 0.000 0.818 40 A HN 0.565 nan 8.150 nan 0.000 0.443 41 A N -0.514 122.179 122.820 -0.212 0.000 1.902 41 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 41 A C 1.999 179.521 177.584 -0.104 0.000 1.181 41 A CA 1.655 53.664 52.037 -0.047 0.000 0.623 41 A CB -0.426 18.625 19.000 0.085 0.000 0.818 41 A HN 0.493 nan 8.150 nan 0.000 0.443 42 E N -0.057 120.065 120.200 -0.129 0.000 2.031 42 E HA -0.156 4.193 4.350 -0.000 0.000 0.193 42 E C 2.033 178.536 176.600 -0.163 0.000 0.994 42 E CA 1.250 57.575 56.400 -0.124 0.000 0.800 42 E CB -0.430 29.155 29.700 -0.192 0.000 0.752 42 E HN 0.706 nan 8.360 nan 0.000 0.447 43 I N 1.171 121.599 120.570 -0.237 0.000 2.264 43 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 43 I C 2.480 178.391 176.117 -0.343 0.000 1.111 43 I CA 1.068 62.235 61.300 -0.222 0.000 1.382 43 I CB -0.290 37.607 38.000 -0.173 0.000 1.060 43 I HN 0.015 nan 8.210 nan 0.000 0.418 44 A N 0.684 123.168 122.820 -0.561 0.000 1.930 44 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 44 A C 2.404 179.624 177.584 -0.606 0.000 1.175 44 A CA 1.748 53.133 52.037 -1.088 0.000 0.627 44 A CB -0.469 18.079 19.000 -0.753 0.000 0.815 44 A HN 0.394 nan 8.150 nan 0.000 0.443 45 K N -1.228 119.036 120.400 -0.227 0.000 2.148 45 K HA -0.204 4.116 4.320 -0.000 0.000 0.204 45 K C 1.506 178.042 176.600 -0.106 0.000 1.050 45 K CA 1.688 57.919 56.287 -0.094 0.000 0.942 45 K CB -0.240 32.275 32.500 0.026 0.000 0.724 45 K HN 0.570 nan 8.250 nan 0.000 0.446 46 H N -1.263 117.697 119.070 -0.183 0.000 2.551 46 H HA 0.122 4.678 4.556 -0.000 0.000 0.266 46 H C 1.236 176.504 175.328 -0.100 0.000 0.964 46 H CA 0.605 56.584 56.048 -0.115 0.000 1.180 46 H CB 0.241 29.952 29.762 -0.086 0.000 1.408 46 H HN 0.198 nan 8.280 nan 0.000 0.563 47 C N -0.366 118.894 119.300 -0.067 0.000 3.038 47 C HA 0.415 4.875 4.460 -0.000 0.000 0.279 47 C C 1.406 176.403 174.990 0.012 0.000 1.276 47 C CA 0.387 59.410 59.018 0.008 0.000 1.697 47 C CB -0.672 27.145 27.740 0.128 0.000 2.032 47 C HN 0.790 nan 8.230 nan 0.000 0.636 48 G N 2.302 111.037 108.800 -0.109 0.000 2.359 48 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.298 48 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.298 48 G C -0.423 174.524 174.900 0.079 0.000 1.030 48 G CA 0.716 45.792 45.100 -0.040 0.000 1.149 48 G HN 0.817 nan 8.290 nan 0.000 0.512 49 F N -1.869 118.120 119.950 0.064 0.000 2.626 49 F HA 0.887 5.414 4.527 -0.000 0.000 0.311 49 F C -0.536 175.349 175.800 0.142 0.000 1.088 49 F CA -2.651 55.397 58.000 0.079 0.000 0.949 49 F CB 1.227 40.267 39.000 0.067 0.000 1.322 49 F HN -0.063 nan 8.300 nan 0.000 0.461 50 K N 2.095 122.778 120.400 0.471 0.000 2.130 50 K HA 0.406 4.726 4.320 -0.000 0.000 0.268 50 K C -1.253 175.639 176.600 0.487 0.000 0.983 50 K CA -0.421 56.065 56.287 0.332 0.000 0.893 50 K CB 1.746 34.321 32.500 0.125 0.000 1.066 50 K HN 0.895 nan 8.250 nan 0.000 0.450 51 Y N -1.194 119.270 120.300 0.273 0.000 2.605 51 Y HA 0.702 5.252 4.550 -0.000 0.000 0.343 51 Y C -0.734 175.233 175.900 0.112 0.000 1.036 51 Y CA -1.591 56.636 58.100 0.213 0.000 1.065 51 Y CB 1.301 39.976 38.460 0.357 0.000 1.288 51 Y HN 0.348 nan 8.280 nan 0.000 0.481 52 K N 2.068 122.565 120.400 0.162 0.000 2.502 52 K HA 0.506 4.826 4.320 -0.000 0.000 0.254 52 K C -1.991 174.699 176.600 0.150 0.000 0.947 52 K CA -0.501 55.827 56.287 0.069 0.000 0.834 52 K CB 1.004 33.526 32.500 0.036 0.000 1.112 52 K HN 0.884 nan 8.250 nan 0.000 0.427 53 L N 4.185 125.506 121.223 0.163 0.000 2.361 53 L HA 0.327 4.667 4.340 -0.000 0.000 0.278 53 L C -0.388 176.497 176.870 0.025 0.000 1.113 53 L CA -0.094 54.809 54.840 0.105 0.000 0.849 53 L CB 1.085 43.199 42.059 0.092 0.000 1.155 53 L HN 0.698 nan 8.230 nan 0.000 0.452 54 T N 4.197 118.731 114.554 -0.032 0.000 2.840 54 T HA 0.419 4.769 4.350 -0.000 0.000 0.287 54 T C 0.035 174.674 174.700 -0.101 0.000 0.991 54 T CA -0.552 61.525 62.100 -0.039 0.000 0.964 54 T CB 1.473 70.334 68.868 -0.012 0.000 0.954 54 T HN 0.157 nan 8.240 nan 0.000 0.438 55 I N 3.452 123.954 120.570 -0.115 0.000 2.517 55 I HA 0.062 4.232 4.170 -0.000 0.000 0.285 55 I C 1.104 177.170 176.117 -0.085 0.000 1.106 55 I CA -0.510 60.708 61.300 -0.135 0.000 1.402 55 I CB 0.345 38.280 38.000 -0.109 0.000 1.399 55 I HN 0.402 nan 8.210 nan 0.000 0.535 56 V N 8.350 128.201 119.914 -0.105 0.000 2.678 56 V HA -0.050 4.070 4.120 -0.000 0.000 0.304 56 V C 1.713 177.778 176.094 -0.048 0.000 1.086 56 V CA 1.036 63.290 62.300 -0.077 0.000 1.246 56 V CB 0.758 32.517 31.823 -0.107 0.000 0.861 56 V HN 1.044 nan 8.190 nan 0.000 0.491 57 G N 5.318 114.105 108.800 -0.022 0.000 2.529 57 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 57 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 57 G C 0.882 175.780 174.900 -0.003 0.000 1.177 57 G CA 1.044 46.140 45.100 -0.006 0.000 0.773 57 G HN 1.055 nan 8.290 nan 0.000 0.573 58 D N -0.551 119.849 120.400 0.001 0.000 2.340 58 D HA 0.244 4.884 4.640 -0.000 0.000 0.220 58 D C 1.698 177.998 176.300 0.001 0.000 1.039 58 D CA 0.611 54.617 54.000 0.010 0.000 0.866 58 D CB -0.690 40.126 40.800 0.027 0.000 0.913 58 D HN 0.601 nan 8.370 nan 0.000 0.523 59 G N 0.088 108.871 108.800 -0.028 0.000 2.179 59 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 59 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 59 G C 0.034 174.898 174.900 -0.060 0.000 1.010 59 G CA 0.591 45.661 45.100 -0.050 0.000 0.736 59 G HN 0.524 nan 8.290 nan 0.000 0.513 60 K N -1.926 118.440 120.400 -0.057 0.000 2.350 60 K HA 0.647 4.967 4.320 -0.000 0.000 0.241 60 K C 0.512 177.058 176.600 -0.091 0.000 0.994 60 K CA -1.121 55.163 56.287 -0.005 0.000 0.839 60 K CB 1.164 33.716 32.500 0.086 0.000 1.244 60 K HN -0.027 nan 8.250 nan 0.000 0.443 61 Y N 0.339 120.676 120.300 0.062 0.000 2.201 61 Y HA 0.162 4.712 4.550 -0.000 0.000 0.292 61 Y C 1.060 177.018 175.900 0.097 0.000 1.119 61 Y CA 0.924 59.059 58.100 0.058 0.000 1.127 61 Y CB 0.583 39.077 38.460 0.057 0.000 1.019 61 Y HN 0.789 nan 8.280 nan 0.000 0.514 62 G N -0.708 108.278 108.800 0.309 0.000 2.350 62 G HA2 0.489 4.449 3.960 -0.000 0.000 0.274 62 G HA3 0.489 4.449 3.960 -0.000 0.000 0.274 62 G C -1.801 173.323 174.900 0.373 0.000 1.621 62 G CA -0.490 44.806 45.100 0.326 0.000 0.935 62 G HN 0.457 nan 8.290 nan 0.000 0.694 63 A N 2.068 125.082 122.820 0.324 0.000 2.574 63 A HA 0.910 5.230 4.320 -0.000 0.000 0.297 63 A C -0.324 177.127 177.584 -0.222 0.000 1.062 63 A CA -0.737 51.361 52.037 0.102 0.000 0.686 63 A CB 1.777 20.796 19.000 0.031 0.000 1.285 63 A HN 1.052 nan 8.150 nan 0.000 0.403 64 R N 1.582 121.650 120.500 -0.720 0.000 2.221 64 R HA 0.211 4.551 4.340 -0.000 0.000 0.327 64 R C -0.667 175.363 176.300 -0.451 0.000 1.033 64 R CA -0.469 55.034 56.100 -0.995 0.000 0.887 64 R CB 0.586 30.018 30.300 -1.446 0.000 1.057 64 R HN 0.870 nan 8.270 nan 0.000 0.455 65 D N 3.261 123.481 120.400 -0.299 0.000 2.488 65 D HA -0.065 4.575 4.640 -0.000 0.000 0.238 65 D C 0.725 176.932 176.300 -0.156 0.000 1.138 65 D CA 0.392 54.292 54.000 -0.166 0.000 0.873 65 D CB 1.373 42.111 40.800 -0.104 0.000 1.183 65 D HN 0.692 nan 8.370 nan 0.000 0.458 66 A N 4.601 127.357 122.820 -0.107 0.000 1.877 66 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 66 A C 1.676 179.223 177.584 -0.062 0.000 1.186 66 A CA 1.448 53.437 52.037 -0.080 0.000 0.620 66 A CB -0.058 18.916 19.000 -0.043 0.000 0.822 66 A HN 0.667 nan 8.150 nan 0.000 0.443 67 D N -1.022 119.348 120.400 -0.050 0.000 2.162 67 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 67 D C 2.121 178.397 176.300 -0.040 0.000 0.964 67 D CA 1.998 55.976 54.000 -0.037 0.000 0.847 67 D CB -0.529 40.255 40.800 -0.026 0.000 0.988 67 D HN 0.610 nan 8.370 nan 0.000 0.480 68 T N -1.866 112.658 114.554 -0.049 0.000 3.044 68 T HA 0.105 4.455 4.350 -0.000 0.000 0.250 68 T C 0.902 175.571 174.700 -0.051 0.000 1.081 68 T CA -0.046 62.029 62.100 -0.043 0.000 1.040 68 T CB 0.173 69.019 68.868 -0.037 0.000 0.962 68 T HN 0.014 nan 8.240 nan 0.000 0.506 69 K N 0.398 120.741 120.400 -0.096 0.000 3.088 69 K HA -0.131 4.189 4.320 -0.000 0.000 0.273 69 K C -0.510 176.016 176.600 -0.124 0.000 1.111 69 K CA 0.458 56.662 56.287 -0.139 0.000 0.803 69 K CB -1.925 30.534 32.500 -0.067 0.000 1.226 69 K HN 0.563 nan 8.250 nan 0.000 0.485 70 I N 0.616 121.133 120.570 -0.088 0.000 2.377 70 I HA 0.239 4.409 4.170 -0.000 0.000 0.293 70 I C 0.360 176.509 176.117 0.055 0.000 0.987 70 I CA -0.798 60.546 61.300 0.074 0.000 1.185 70 I CB 0.719 38.752 38.000 0.055 0.000 1.341 70 I HN 0.012 nan 8.210 nan 0.000 0.455 71 W N 6.012 127.478 121.300 0.276 0.000 2.251 71 W HA 0.223 4.883 4.660 0.000 0.000 0.329 71 W C 0.448 177.101 176.519 0.224 0.000 1.234 71 W CA -0.058 57.397 57.345 0.182 0.000 1.228 71 W CB 0.355 29.844 29.460 0.048 0.000 1.135 71 W HN 0.502 nan 8.180 nan 0.000 0.576 72 N N 0.781 119.700 118.700 0.366 0.000 2.906 72 N HA 0.760 5.500 4.740 -0.000 0.000 0.327 72 N C 0.552 176.197 175.510 0.225 0.000 1.344 72 N CA -0.042 53.155 53.050 0.245 0.000 0.823 72 N CB -0.162 38.412 38.487 0.145 0.000 1.351 72 N HN 0.712 nan 8.380 nan 0.000 0.604 73 G N -0.571 108.313 108.800 0.140 0.000 2.633 73 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.263 73 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.263 73 G C 0.746 175.679 174.900 0.055 0.000 1.310 73 G CA 0.670 45.821 45.100 0.086 0.000 0.914 73 G HN 0.683 nan 8.290 nan 0.000 0.569 74 M N -0.729 118.872 119.600 0.001 0.000 2.149 74 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 74 M C 2.810 179.080 176.300 -0.050 0.000 1.064 74 M CA 2.116 57.394 55.300 -0.036 0.000 1.102 74 M CB -0.608 31.953 32.600 -0.065 0.000 1.369 74 M HN 0.383 nan 8.290 nan 0.000 0.408 75 V N 0.214 120.109 119.914 -0.031 0.000 2.332 75 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 75 V C 2.578 178.539 176.094 -0.222 0.000 1.055 75 V CA 2.223 64.414 62.300 -0.181 0.000 1.038 75 V CB -1.657 30.028 31.823 -0.230 0.000 0.651 75 V HN 0.636 nan 8.190 nan 0.000 0.450 76 G N -0.596 108.197 108.800 -0.012 0.000 2.422 76 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 76 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 76 G C 1.459 176.373 174.900 0.024 0.000 1.146 76 G CA 0.583 45.711 45.100 0.047 0.000 0.769 76 G HN 0.488 nan 8.290 nan 0.000 0.547 77 E N 0.133 120.346 120.200 0.022 0.000 2.085 77 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 77 E C 2.580 179.143 176.600 -0.060 0.000 0.994 77 E CA 0.676 57.082 56.400 0.010 0.000 0.801 77 E CB -0.324 29.364 29.700 -0.020 0.000 0.743 77 E HN 0.292 nan 8.360 nan 0.000 0.453 78 L N 0.325 121.462 121.223 -0.143 0.000 2.027 78 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 78 L C 2.509 179.226 176.870 -0.255 0.000 1.074 78 L CA 1.078 55.799 54.840 -0.198 0.000 0.745 78 L CB -0.926 40.982 42.059 -0.251 0.000 0.898 78 L HN -0.046 nan 8.230 nan 0.000 0.433 79 V N -1.809 117.860 119.914 -0.407 0.000 2.427 79 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 79 V C 1.322 177.145 176.094 -0.451 0.000 1.051 79 V CA 1.154 63.126 62.300 -0.546 0.000 1.048 79 V CB -0.743 30.548 31.823 -0.886 0.000 0.666 79 V HN 0.358 nan 8.190 nan 0.000 0.456 80 Y N 0.690 120.969 120.300 -0.035 0.000 2.645 80 Y HA 0.521 5.071 4.550 -0.000 0.000 0.307 80 Y C 1.756 177.641 175.900 -0.024 0.000 1.151 80 Y CA -0.553 57.540 58.100 -0.013 0.000 1.291 80 Y CB -0.452 38.016 38.460 0.012 0.000 1.135 80 Y HN 0.277 nan 8.280 nan 0.000 0.523 81 G N 0.504 109.326 108.800 0.038 0.000 2.233 81 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.270 81 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.270 81 G C 1.278 176.186 174.900 0.013 0.000 1.011 81 G CA 0.633 45.739 45.100 0.011 0.000 0.762 81 G HN 0.454 nan 8.290 nan 0.000 0.511 82 K N -0.456 119.958 120.400 0.023 0.000 2.393 82 K HA 0.504 4.824 4.320 -0.000 0.000 0.193 82 K C 0.924 177.516 176.600 -0.014 0.000 1.026 82 K CA 0.960 57.257 56.287 0.015 0.000 1.064 82 K CB 0.675 33.199 32.500 0.039 0.000 0.833 82 K HN 0.874 nan 8.250 nan 0.000 0.521 83 A N 0.638 123.436 122.820 -0.038 0.000 2.594 83 A HA 0.314 4.634 4.320 -0.000 0.000 0.295 83 A C -0.782 176.750 177.584 -0.087 0.000 1.071 83 A CA -0.700 51.301 52.037 -0.059 0.000 0.685 83 A CB 1.219 20.182 19.000 -0.062 0.000 1.285 83 A HN -0.047 nan 8.150 nan 0.000 0.405 84 D N 0.097 120.434 120.400 -0.105 0.000 2.366 84 D HA 0.227 4.867 4.640 -0.000 0.000 0.205 84 D C 0.067 176.274 176.300 -0.155 0.000 1.022 84 D CA 1.133 55.051 54.000 -0.138 0.000 0.868 84 D CB 0.843 41.539 40.800 -0.174 0.000 0.953 84 D HN 0.493 nan 8.370 nan 0.000 0.514 85 I N -0.238 120.250 120.570 -0.137 0.000 2.800 85 I HA 0.366 4.536 4.170 -0.000 0.000 0.294 85 I C -2.112 173.947 176.117 -0.097 0.000 1.538 85 I CA -0.702 60.522 61.300 -0.126 0.000 1.010 85 I CB 1.976 39.896 38.000 -0.133 0.000 1.381 85 I HN -0.216 nan 8.210 nan 0.000 0.462 86 A N 7.896 130.665 122.820 -0.085 0.000 2.287 86 A HA 0.802 5.122 4.320 -0.000 0.000 0.317 86 A C -1.046 176.529 177.584 -0.014 0.000 1.220 86 A CA -0.406 51.596 52.037 -0.057 0.000 0.835 86 A CB 0.659 19.625 19.000 -0.058 0.000 1.180 86 A HN 0.554 nan 8.150 nan 0.000 0.500 87 I N 2.619 123.170 120.570 -0.030 0.000 2.437 87 I HA 0.607 4.777 4.170 -0.000 0.000 0.279 87 I C 0.257 176.362 176.117 -0.020 0.000 1.028 87 I CA 0.155 61.438 61.300 -0.029 0.000 1.142 87 I CB 1.211 39.157 38.000 -0.089 0.000 1.266 87 I HN 0.831 nan 8.210 nan 0.000 0.461 88 A N 7.625 130.475 122.820 0.050 0.000 2.438 88 A HA 0.690 5.010 4.320 -0.000 0.000 0.301 88 A C -2.852 174.708 177.584 -0.040 0.000 1.101 88 A CA -0.808 51.224 52.037 -0.009 0.000 0.621 88 A CB 1.151 20.108 19.000 -0.072 0.000 1.350 88 A HN 0.330 nan 8.150 nan 0.000 0.496 89 P HA 0.356 nan 4.420 nan 0.000 0.231 89 P C -0.980 175.926 177.300 -0.656 0.000 1.811 89 P CA 0.142 62.533 63.100 -1.181 0.000 1.051 89 P CB -0.227 30.304 31.700 -1.949 0.000 1.951 90 L N 2.682 123.824 121.223 -0.134 0.000 2.257 90 L HA 0.353 4.693 4.340 -0.000 0.000 0.290 90 L C 0.066 177.042 176.870 0.177 0.000 1.044 90 L CA 0.074 54.999 54.840 0.142 0.000 0.810 90 L CB 0.935 43.156 42.059 0.269 0.000 1.193 90 L HN 0.003 nan 8.230 nan 0.000 0.425 91 T N 6.363 120.998 114.554 0.135 0.000 2.870 91 T HA 0.323 4.673 4.350 -0.000 0.000 0.300 91 T C 0.507 175.028 174.700 -0.297 0.000 0.989 91 T CA 0.039 62.128 62.100 -0.019 0.000 1.139 91 T CB 0.010 68.839 68.868 -0.065 0.000 0.920 91 T HN 0.408 nan 8.240 nan 0.000 0.537 92 I N 4.524 124.747 120.570 -0.577 0.000 2.436 92 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 92 I C 1.039 176.872 176.117 -0.474 0.000 1.083 92 I CA -0.121 60.575 61.300 -1.006 0.000 1.372 92 I CB 0.102 37.562 38.000 -0.901 0.000 1.408 92 I HN 0.707 nan 8.210 nan 0.000 0.516 93 T N 3.344 117.716 114.554 -0.303 0.000 2.903 93 T HA 0.351 4.701 4.350 -0.000 0.000 0.299 93 T C 0.942 175.642 174.700 -0.000 0.000 1.093 93 T CA -0.931 61.110 62.100 -0.097 0.000 1.002 93 T CB 1.860 70.721 68.868 -0.013 0.000 1.127 93 T HN 0.245 nan 8.240 nan 0.000 0.488 94 L N 2.003 123.232 121.223 0.009 0.000 1.997 94 L HA -0.134 4.206 4.340 -0.000 0.000 0.216 94 L C 3.074 179.998 176.870 0.090 0.000 1.074 94 L CA 2.643 57.508 54.840 0.040 0.000 0.763 94 L CB -1.252 40.820 42.059 0.022 0.000 0.890 94 L HN 0.875 nan 8.230 nan 0.000 0.434 95 V N -2.830 117.158 119.914 0.124 0.000 2.515 95 V HA -0.213 3.907 4.120 -0.000 0.000 0.250 95 V C 2.504 178.755 176.094 0.261 0.000 1.058 95 V CA 1.295 63.722 62.300 0.212 0.000 1.064 95 V CB -0.777 31.197 31.823 0.251 0.000 0.675 95 V HN 0.359 nan 8.190 nan 0.000 0.461 96 R N 0.243 120.865 120.500 0.203 0.000 2.119 96 R HA 0.025 4.364 4.340 -0.000 0.000 0.222 96 R C 2.332 178.672 176.300 0.067 0.000 1.088 96 R CA 1.362 57.499 56.100 0.062 0.000 0.984 96 R CB -0.271 30.166 30.300 0.229 0.000 0.884 96 R HN 0.606 nan 8.270 nan 0.000 0.447 97 E N 0.585 120.900 120.200 0.192 0.000 2.409 97 E HA -0.159 4.191 4.350 -0.000 0.000 0.198 97 E C 1.199 177.821 176.600 0.036 0.000 1.024 97 E CA 0.736 57.228 56.400 0.154 0.000 0.861 97 E CB 0.184 29.982 29.700 0.162 0.000 0.788 97 E HN 0.402 nan 8.360 nan 0.000 0.521 98 E N -0.252 119.968 120.200 0.033 0.000 2.371 98 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 98 E C 1.845 178.425 176.600 -0.033 0.000 1.012 98 E CA 0.959 57.373 56.400 0.023 0.000 0.860 98 E CB 0.556 30.303 29.700 0.078 0.000 0.811 98 E HN 0.225 nan 8.360 nan 0.000 0.502 99 V N -1.574 118.259 119.914 -0.135 0.000 3.612 99 V HA 0.287 4.407 4.120 -0.000 0.000 0.268 99 V C 0.754 176.652 176.094 -0.328 0.000 1.365 99 V CA -0.277 61.874 62.300 -0.248 0.000 1.044 99 V CB -0.268 31.298 31.823 -0.429 0.000 0.820 99 V HN 0.113 nan 8.190 nan 0.000 0.444 100 I N -2.896 117.468 120.570 -0.342 0.000 3.354 100 I HA 0.781 4.951 4.170 -0.000 0.000 0.316 100 I C -1.726 174.171 176.117 -0.365 0.000 1.182 100 I CA -0.859 60.206 61.300 -0.392 0.000 0.942 100 I CB 2.163 39.837 38.000 -0.544 0.000 1.299 100 I HN -0.181 nan 8.210 nan 0.000 0.473 101 D N 1.094 121.253 120.400 -0.400 0.000 2.342 101 D HA 0.625 5.265 4.640 -0.000 0.000 0.243 101 D C -1.392 174.656 176.300 -0.420 0.000 1.019 101 D CA 0.101 53.932 54.000 -0.282 0.000 0.864 101 D CB 2.226 42.940 40.800 -0.142 0.000 1.315 101 D HN 0.301 nan 8.370 nan 0.000 0.468 102 F N 0.305 120.240 119.950 -0.027 0.000 2.538 102 F HA 0.343 4.870 4.527 -0.000 0.000 0.325 102 F C 1.185 176.995 175.800 0.018 0.000 1.066 102 F CA -0.767 57.233 58.000 -0.000 0.000 0.946 102 F CB 1.565 40.562 39.000 -0.005 0.000 1.199 102 F HN 0.167 nan 8.300 nan 0.000 0.473 103 S N 1.383 117.246 115.700 0.272 0.000 2.652 103 S HA 0.452 4.922 4.470 -0.000 0.000 0.267 103 S C -0.174 174.527 174.600 0.169 0.000 1.201 103 S CA -0.986 57.323 58.200 0.181 0.000 0.996 103 S CB 0.573 63.884 63.200 0.185 0.000 1.054 103 S HN 0.365 nan 8.310 nan 0.000 0.561 104 K N 2.048 122.520 120.400 0.120 0.000 2.319 104 K HA 0.337 4.657 4.320 -0.000 0.000 0.265 104 K C -2.237 174.419 176.600 0.092 0.000 1.000 104 K CA -1.946 54.387 56.287 0.077 0.000 0.943 104 K CB -0.333 32.202 32.500 0.059 0.000 0.950 104 K HN 0.536 nan 8.250 nan 0.000 0.485 105 P HA -0.021 nan 4.420 nan 0.000 0.269 105 P C 0.071 177.401 177.300 0.050 0.000 1.217 105 P CA 0.178 63.239 63.100 -0.066 0.000 0.783 105 P CB 0.198 31.789 31.700 -0.181 0.000 0.898 106 F N -1.131 118.866 119.950 0.078 0.000 2.728 106 F HA 0.560 5.087 4.527 -0.000 0.000 0.314 106 F C 0.475 176.339 175.800 0.108 0.000 1.094 106 F CA -0.494 57.573 58.000 0.112 0.000 1.217 106 F CB 0.369 39.475 39.000 0.177 0.000 1.056 106 F HN 0.108 nan 8.300 nan 0.000 0.577 107 M N 0.412 119.869 119.600 -0.239 0.000 2.471 107 M HA 0.524 5.004 4.480 -0.000 0.000 0.284 107 M C -1.550 174.525 176.300 -0.375 0.000 1.203 107 M CA -0.314 54.874 55.300 -0.186 0.000 0.915 107 M CB 2.269 34.826 32.600 -0.071 0.000 1.734 107 M HN -0.076 nan 8.290 nan 0.000 0.485 108 S N 3.939 119.443 115.700 -0.326 0.000 2.638 108 S HA 0.950 5.420 4.470 -0.000 0.000 0.298 108 S C -1.213 173.130 174.600 -0.429 0.000 1.111 108 S CA -0.773 57.204 58.200 -0.372 0.000 1.027 108 S CB 1.747 64.799 63.200 -0.246 0.000 1.064 108 S HN 0.621 nan 8.310 nan 0.000 0.525 109 L N -1.302 119.657 121.223 -0.440 0.000 3.079 109 L HA 0.949 5.289 4.340 -0.000 0.000 0.278 109 L C -0.710 175.957 176.870 -0.337 0.000 1.026 109 L CA -0.684 53.928 54.840 -0.381 0.000 0.963 109 L CB 0.876 42.641 42.059 -0.491 0.000 1.526 109 L HN 0.823 nan 8.230 nan 0.000 0.397 110 G N 0.043 108.678 108.800 -0.275 0.000 2.692 110 G HA2 0.634 4.594 3.960 -0.000 0.000 0.291 110 G HA3 0.634 4.594 3.960 -0.000 0.000 0.291 110 G C -1.207 173.532 174.900 -0.268 0.000 1.423 110 G CA -0.825 44.101 45.100 -0.289 0.000 0.843 110 G HN 0.691 nan 8.290 nan 0.000 0.486 111 I N 1.409 121.766 120.570 -0.355 0.000 2.692 111 I HA 0.354 4.524 4.170 -0.000 0.000 0.284 111 I C 0.927 176.934 176.117 -0.183 0.000 1.159 111 I CA 0.364 61.484 61.300 -0.299 0.000 1.423 111 I CB 1.194 38.912 38.000 -0.470 0.000 1.380 111 I HN 0.630 nan 8.210 nan 0.000 0.580 112 S N 5.835 121.471 115.700 -0.107 0.000 2.720 112 S HA 0.727 5.197 4.470 -0.000 0.000 0.287 112 S C -0.831 173.749 174.600 -0.033 0.000 1.168 112 S CA -0.980 57.187 58.200 -0.055 0.000 0.832 112 S CB 1.684 64.863 63.200 -0.035 0.000 1.166 112 S HN 0.398 nan 8.310 nan 0.000 0.493 113 I N 1.390 121.953 120.570 -0.011 0.000 2.404 113 I HA 0.473 4.643 4.170 -0.000 0.000 0.293 113 I C -0.422 175.706 176.117 0.018 0.000 0.992 113 I CA -0.604 60.691 61.300 -0.009 0.000 1.149 113 I CB 1.869 39.860 38.000 -0.015 0.000 1.315 113 I HN 0.654 nan 8.210 nan 0.000 0.446 114 M N 8.137 127.765 119.600 0.046 0.000 2.311 114 M HA 0.667 5.147 4.480 -0.000 0.000 0.325 114 M C -1.341 175.009 176.300 0.084 0.000 1.061 114 M CA -0.541 54.815 55.300 0.093 0.000 0.957 114 M CB 1.832 34.539 32.600 0.179 0.000 1.646 114 M HN 0.673 nan 8.290 nan 0.000 0.434 115 I N 0.528 121.138 120.570 0.067 0.000 3.042 115 I HA 0.591 4.761 4.170 -0.000 0.000 0.310 115 I C -1.308 174.846 176.117 0.062 0.000 1.117 115 I CA -1.152 60.180 61.300 0.054 0.000 1.003 115 I CB 2.165 40.179 38.000 0.025 0.000 1.228 115 I HN 0.718 nan 8.210 nan 0.000 0.443 116 K N 2.603 123.040 120.400 0.061 0.000 2.218 116 K HA 0.290 4.610 4.320 -0.000 0.000 0.276 116 K C -0.387 176.235 176.600 0.038 0.000 1.022 116 K CA -0.476 55.844 56.287 0.055 0.000 0.946 116 K CB 0.872 33.407 32.500 0.058 0.000 1.000 116 K HN 0.556 nan 8.250 nan 0.000 0.468 117 K N 1.507 121.926 120.400 0.032 0.000 2.511 117 K HA -0.041 4.279 4.320 -0.000 0.000 0.280 117 K C 0.785 177.397 176.600 0.020 0.000 1.008 117 K CA 1.215 57.516 56.287 0.023 0.000 1.050 117 K CB 0.408 32.919 32.500 0.019 0.000 0.889 117 K HN 0.954 nan 8.250 nan 0.000 0.484 118 G N 2.033 110.842 108.800 0.015 0.000 2.284 118 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 118 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 118 G C 0.237 175.143 174.900 0.011 0.000 1.009 118 G CA -0.196 44.912 45.100 0.013 0.000 0.625 118 G HN 0.584 nan 8.290 nan 0.000 0.501 119 T N 4.533 119.096 114.554 0.014 0.000 2.928 119 T HA 0.444 4.794 4.350 -0.000 0.000 0.305 119 T C -1.786 172.914 174.700 0.001 0.000 1.035 119 T CA 0.578 62.685 62.100 0.010 0.000 1.145 119 T CB 1.489 70.365 68.868 0.014 0.000 0.963 119 T HN 0.298 nan 8.240 nan 0.000 0.545 120 P HA 0.403 nan 4.420 nan 0.000 0.232 120 P C -1.074 176.212 177.300 -0.022 0.000 1.814 120 P CA -0.204 62.889 63.100 -0.011 0.000 1.085 120 P CB -0.114 31.580 31.700 -0.010 0.000 1.901 121 I N 1.564 122.119 120.570 -0.025 0.000 2.644 121 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 121 I C 0.823 176.923 176.117 -0.029 0.000 1.180 121 I CA -0.480 60.796 61.300 -0.040 0.000 1.040 121 I CB 2.664 40.629 38.000 -0.058 0.000 1.255 121 I HN 0.187 nan 8.210 nan 0.000 0.422 122 E N 3.298 123.480 120.200 -0.030 0.000 2.536 122 E HA 0.175 4.525 4.350 -0.000 0.000 0.220 122 E C -0.061 176.529 176.600 -0.016 0.000 0.876 122 E CA 0.184 56.572 56.400 -0.019 0.000 1.190 122 E CB 0.917 30.608 29.700 -0.014 0.000 1.191 122 E HN 0.697 nan 8.360 nan 0.000 0.557 123 S N -1.674 114.011 115.700 -0.024 0.000 2.643 123 S HA 0.627 5.097 4.470 -0.000 0.000 0.270 123 S C 0.820 175.408 174.600 -0.020 0.000 1.166 123 S CA -0.371 57.824 58.200 -0.009 0.000 0.815 123 S CB 0.823 64.023 63.200 0.001 0.000 1.139 123 S HN 0.038 nan 8.310 nan 0.000 0.472 124 A N 0.708 123.549 122.820 0.035 0.000 1.908 124 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 124 A C 1.952 179.537 177.584 0.001 0.000 1.181 124 A CA 2.022 54.097 52.037 0.064 0.000 0.627 124 A CB -1.313 17.865 19.000 0.296 0.000 0.818 124 A HN 0.949 nan 8.150 nan 0.000 0.445 125 E N -0.283 119.915 120.200 -0.003 0.000 2.070 125 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 125 E C 1.422 177.990 176.600 -0.053 0.000 1.004 125 E CA 1.486 57.866 56.400 -0.033 0.000 0.805 125 E CB -0.161 29.517 29.700 -0.037 0.000 0.744 125 E HN 0.543 nan 8.360 nan 0.000 0.451 126 D N 0.348 120.712 120.400 -0.059 0.000 2.133 126 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 126 D C 2.052 178.282 176.300 -0.116 0.000 0.997 126 D CA 0.852 54.809 54.000 -0.073 0.000 0.840 126 D CB -0.231 40.530 40.800 -0.064 0.000 0.947 126 D HN 0.259 nan 8.370 nan 0.000 0.452 127 L N 0.803 121.912 121.223 -0.191 0.000 2.093 127 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 127 L C 2.533 179.241 176.870 -0.271 0.000 1.085 127 L CA 1.269 55.891 54.840 -0.364 0.000 0.755 127 L CB -0.472 41.150 42.059 -0.729 0.000 0.904 127 L HN 0.083 nan 8.230 nan 0.000 0.435 128 S N 0.441 116.056 115.700 -0.141 0.000 2.402 128 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 128 S C 1.438 176.030 174.600 -0.014 0.000 1.021 128 S CA 0.730 58.924 58.200 -0.009 0.000 0.974 128 S CB -0.372 62.849 63.200 0.035 0.000 0.800 128 S HN 0.531 nan 8.310 nan 0.000 0.484 129 K N 1.448 121.824 120.400 -0.040 0.000 2.684 129 K HA 0.292 4.612 4.320 -0.000 0.000 0.215 129 K C -0.199 176.375 176.600 -0.044 0.000 1.073 129 K CA -0.525 55.742 56.287 -0.034 0.000 1.197 129 K CB -0.245 32.238 32.500 -0.029 0.000 0.955 129 K HN 0.600 nan 8.250 nan 0.000 0.473 130 Q N -1.147 118.616 119.800 -0.061 0.000 2.575 130 Q HA 0.269 4.609 4.340 -0.000 0.000 0.290 130 Q C -0.146 175.794 176.000 -0.100 0.000 0.963 130 Q CA -0.881 54.883 55.803 -0.065 0.000 0.783 130 Q CB 1.300 30.003 28.738 -0.058 0.000 1.467 130 Q HN 0.069 nan 8.270 nan 0.000 0.402 131 T N -3.651 110.845 114.554 -0.095 0.000 3.087 131 T HA 0.198 4.548 4.350 -0.000 0.000 0.283 131 T C 0.893 175.545 174.700 -0.080 0.000 0.956 131 T CA 0.406 62.418 62.100 -0.146 0.000 0.894 131 T CB 0.131 68.927 68.868 -0.119 0.000 1.160 131 T HN 0.652 nan 8.240 nan 0.000 0.532 132 E N 1.292 121.468 120.200 -0.040 0.000 2.107 132 E HA 0.114 4.464 4.350 -0.000 0.000 0.191 132 E C 0.104 176.713 176.600 0.015 0.000 0.982 132 E CA 0.592 56.987 56.400 -0.008 0.000 0.809 132 E CB -0.030 29.668 29.700 -0.004 0.000 0.756 132 E HN 0.603 nan 8.360 nan 0.000 0.459 133 I N 1.927 122.505 120.570 0.015 0.000 2.301 133 I HA 0.212 4.382 4.170 -0.000 0.000 0.292 133 I C 0.145 176.332 176.117 0.117 0.000 1.046 133 I CA -0.754 60.579 61.300 0.054 0.000 1.282 133 I CB 1.230 39.245 38.000 0.024 0.000 1.409 133 I HN 0.099 nan 8.210 nan 0.000 0.484 134 A N 7.208 130.122 122.820 0.157 0.000 2.313 134 A HA 0.640 4.960 4.320 -0.000 0.000 0.261 134 A C -0.817 176.858 177.584 0.151 0.000 1.090 134 A CA 0.108 52.274 52.037 0.216 0.000 0.807 134 A CB 0.384 19.566 19.000 0.303 0.000 1.055 134 A HN 0.710 nan 8.150 nan 0.000 0.492 135 Y N -2.722 117.554 120.300 -0.040 0.000 2.604 135 Y HA 0.706 5.256 4.550 -0.000 0.000 0.331 135 Y C -0.072 175.713 175.900 -0.192 0.000 1.158 135 Y CA -0.598 57.279 58.100 -0.372 0.000 1.056 135 Y CB 0.518 38.841 38.460 -0.228 0.000 1.330 135 Y HN 1.176 nan 8.280 nan 0.000 0.457 136 G N 0.077 108.822 108.800 -0.092 0.000 2.731 136 G HA2 0.709 4.668 3.960 -0.000 0.000 0.309 136 G HA3 0.709 4.668 3.960 -0.000 0.000 0.309 136 G C -1.200 173.814 174.900 0.189 0.000 1.273 136 G CA -0.375 44.685 45.100 -0.066 0.000 0.798 136 G HN 1.341 nan 8.290 nan 0.000 0.509 137 T N -2.744 112.015 114.554 0.342 0.000 2.754 137 T HA 0.610 4.960 4.350 -0.000 0.000 0.296 137 T C -0.871 174.206 174.700 0.628 0.000 1.205 137 T CA -0.611 61.746 62.100 0.429 0.000 1.009 137 T CB 1.434 70.534 68.868 0.387 0.000 1.368 137 T HN 1.177 nan 8.240 nan 0.000 0.509 138 L N 1.881 123.392 121.223 0.480 0.000 2.485 138 L HA 0.278 4.618 4.340 -0.000 0.000 0.275 138 L C 1.390 178.476 176.870 0.361 0.000 1.207 138 L CA 0.461 55.557 54.840 0.427 0.000 0.855 138 L CB 0.069 42.311 42.059 0.306 0.000 1.114 138 L HN 0.904 nan 8.230 nan 0.000 0.485 139 D N 1.452 122.033 120.400 0.301 0.000 2.106 139 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 139 D C 0.443 176.800 176.300 0.095 0.000 0.988 139 D CA 1.869 55.974 54.000 0.177 0.000 0.845 139 D CB 0.237 41.120 40.800 0.139 0.000 0.990 139 D HN 0.632 nan 8.370 nan 0.000 0.448 140 S N 0.004 115.782 115.700 0.129 0.000 3.266 140 S HA 0.593 5.063 4.470 -0.000 0.000 0.209 140 S C 0.303 175.004 174.600 0.169 0.000 1.409 140 S CA -0.296 57.973 58.200 0.116 0.000 1.179 140 S CB 0.634 63.904 63.200 0.117 0.000 1.218 140 S HN 0.419 nan 8.310 nan 0.000 0.514 141 G N 0.916 109.798 108.800 0.136 0.000 3.042 141 G HA2 0.465 4.425 3.960 -0.000 0.000 0.278 141 G HA3 0.465 4.425 3.960 -0.000 0.000 0.278 141 G C 0.714 175.652 174.900 0.062 0.000 1.371 141 G CA -0.478 44.678 45.100 0.094 0.000 1.009 141 G HN 0.336 nan 8.290 nan 0.000 0.523 142 S N -1.317 114.390 115.700 0.012 0.000 2.453 142 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 142 S C 1.976 176.589 174.600 0.022 0.000 1.005 142 S CA 1.875 60.082 58.200 0.013 0.000 0.949 142 S CB -0.322 62.861 63.200 -0.029 0.000 0.774 142 S HN 0.436 nan 8.310 nan 0.000 0.510 143 T N 2.393 116.963 114.554 0.028 0.000 2.737 143 T HA -0.029 4.321 4.350 -0.000 0.000 0.265 143 T C 1.739 176.613 174.700 0.291 0.000 1.038 143 T CA 1.540 63.700 62.100 0.100 0.000 1.144 143 T CB -0.296 68.628 68.868 0.093 0.000 0.866 143 T HN 0.547 nan 8.240 nan 0.000 0.434 144 K N 0.816 121.373 120.400 0.262 0.000 2.032 144 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 144 K C 2.121 178.768 176.600 0.079 0.000 1.048 144 K CA 1.349 57.812 56.287 0.293 0.000 0.927 144 K CB 0.012 32.615 32.500 0.171 0.000 0.712 144 K HN 0.147 nan 8.250 nan 0.000 0.441 145 E N -0.018 120.185 120.200 0.004 0.000 2.268 145 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 145 E C 1.654 178.176 176.600 -0.129 0.000 0.995 145 E CA 0.673 57.008 56.400 -0.109 0.000 0.836 145 E CB -0.235 29.438 29.700 -0.045 0.000 0.763 145 E HN 0.385 nan 8.360 nan 0.000 0.491 146 F N 0.298 120.119 119.950 -0.214 0.000 2.163 146 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 146 F C 1.838 177.379 175.800 -0.432 0.000 1.094 146 F CA 1.080 58.868 58.000 -0.353 0.000 1.290 146 F CB -0.231 38.480 39.000 -0.481 0.000 1.017 146 F HN -0.135 nan 8.300 nan 0.000 0.483 147 F N 0.436 120.289 119.950 -0.161 0.000 2.206 147 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 147 F C 2.700 178.135 175.800 -0.607 0.000 1.090 147 F CA 1.389 59.275 58.000 -0.190 0.000 1.323 147 F CB -0.791 38.360 39.000 0.252 0.000 1.028 147 F HN -0.143 nan 8.300 nan 0.000 0.492 148 R N 0.521 120.436 120.500 -0.975 0.000 2.081 148 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 148 R C 2.203 178.037 176.300 -0.776 0.000 1.131 148 R CA 1.527 56.617 56.100 -1.683 0.000 0.960 148 R CB -0.169 29.355 30.300 -1.293 0.000 0.856 148 R HN 0.115 nan 8.270 nan 0.000 0.436 149 R N 0.239 120.437 120.500 -0.503 0.000 2.246 149 R HA 0.103 4.443 4.340 -0.000 0.000 0.199 149 R C 0.415 176.542 176.300 -0.289 0.000 0.984 149 R CA 0.258 56.165 56.100 -0.322 0.000 1.015 149 R CB 0.061 30.208 30.300 -0.255 0.000 0.930 149 R HN 0.001 nan 8.270 nan 0.000 0.475 150 S N 0.219 115.689 115.700 -0.383 0.000 2.562 150 S HA 0.090 4.560 4.470 -0.000 0.000 0.281 150 S C 0.378 174.920 174.600 -0.097 0.000 1.333 150 S CA -0.176 57.837 58.200 -0.311 0.000 1.052 150 S CB 0.591 63.503 63.200 -0.479 0.000 0.884 150 S HN 0.153 nan 8.310 nan 0.000 0.506 151 K N 2.954 123.321 120.400 -0.055 0.000 2.402 151 K HA 0.272 4.592 4.320 -0.000 0.000 0.204 151 K C -0.157 176.449 176.600 0.010 0.000 1.056 151 K CA -0.228 56.057 56.287 -0.003 0.000 1.069 151 K CB 0.208 32.700 32.500 -0.013 0.000 0.888 151 K HN 0.530 nan 8.250 nan 0.000 0.546 152 I N 1.902 122.482 120.570 0.017 0.000 2.668 152 I HA -0.058 4.112 4.170 -0.000 0.000 0.285 152 I C 1.896 177.978 176.117 -0.059 0.000 1.168 152 I CA 0.161 61.443 61.300 -0.030 0.000 1.424 152 I CB 0.446 38.434 38.000 -0.020 0.000 1.377 152 I HN 0.072 nan 8.210 nan 0.000 0.560 153 A N 7.301 130.076 122.820 -0.076 0.000 1.882 153 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 153 A C 2.224 179.780 177.584 -0.046 0.000 1.253 153 A CA 2.585 54.594 52.037 -0.047 0.000 0.664 153 A CB -0.945 18.021 19.000 -0.055 0.000 0.838 153 A HN 0.601 nan 8.150 nan 0.000 0.460 154 V N -1.090 118.719 119.914 -0.174 0.000 2.332 154 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 154 V C 2.392 178.528 176.094 0.070 0.000 1.055 154 V CA 2.285 64.501 62.300 -0.140 0.000 1.038 154 V CB -1.076 30.557 31.823 -0.316 0.000 0.651 154 V HN 0.547 nan 8.190 nan 0.000 0.450 155 F N 0.359 120.429 119.950 0.201 0.000 2.206 155 F HA -0.078 4.449 4.527 0.000 0.000 0.298 155 F C 2.398 178.419 175.800 0.368 0.000 1.090 155 F CA 1.099 59.304 58.000 0.341 0.000 1.323 155 F CB -1.055 38.007 39.000 0.103 0.000 1.028 155 F HN 0.250 nan 8.300 nan 0.000 0.492 156 D N 0.933 121.554 120.400 0.368 0.000 2.117 156 D HA -0.226 4.414 4.640 -0.000 0.000 0.197 156 D C 2.158 178.658 176.300 0.332 0.000 0.987 156 D CA 1.317 55.506 54.000 0.316 0.000 0.829 156 D CB -0.095 40.811 40.800 0.175 0.000 0.961 156 D HN 0.301 nan 8.370 nan 0.000 0.460 157 K N -0.384 120.170 120.400 0.256 0.000 2.097 157 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 157 K C 2.481 179.263 176.600 0.304 0.000 1.050 157 K CA 0.860 57.279 56.287 0.221 0.000 0.938 157 K CB -0.020 32.567 32.500 0.146 0.000 0.718 157 K HN 0.143 nan 8.250 nan 0.000 0.442 158 M N -0.419 119.427 119.600 0.411 0.000 2.175 158 M HA -0.174 4.306 4.480 -0.000 0.000 0.264 158 M C 2.043 178.596 176.300 0.422 0.000 1.063 158 M CA 1.425 57.026 55.300 0.500 0.000 1.119 158 M CB -0.387 32.538 32.600 0.543 0.000 1.377 158 M HN 0.412 nan 8.290 nan 0.000 0.415 159 W N 1.041 122.516 121.300 0.292 0.000 2.381 159 W HA -0.176 4.484 4.660 0.000 0.000 0.301 159 W C 1.664 178.264 176.519 0.135 0.000 1.205 159 W CA 1.651 59.127 57.345 0.218 0.000 1.285 159 W CB -0.298 29.321 29.460 0.264 0.000 1.133 159 W HN 0.143 nan 8.180 nan 0.000 0.521 160 T N 0.519 115.098 114.554 0.042 0.000 2.720 160 T HA -0.316 4.034 4.350 -0.000 0.000 0.268 160 T C 1.336 175.943 174.700 -0.155 0.000 1.037 160 T CA 2.116 64.157 62.100 -0.097 0.000 1.144 160 T CB -0.845 68.062 68.868 0.065 0.000 0.864 160 T HN 0.389 nan 8.240 nan 0.000 0.444 161 Y N 1.487 121.700 120.300 -0.145 0.000 2.133 161 Y HA -0.015 4.535 4.550 -0.000 0.000 0.287 161 Y C 2.266 177.967 175.900 -0.331 0.000 1.134 161 Y CA 1.141 59.124 58.100 -0.194 0.000 1.133 161 Y CB -0.582 37.790 38.460 -0.147 0.000 0.987 161 Y HN 0.093 nan 8.280 nan 0.000 0.502 162 M N 0.819 119.881 119.600 -0.896 0.000 2.082 162 M HA -0.251 4.229 4.480 -0.000 0.000 0.258 162 M C 2.268 178.109 176.300 -0.765 0.000 1.069 162 M CA 2.524 57.201 55.300 -1.038 0.000 1.102 162 M CB -0.466 31.763 32.600 -0.619 0.000 1.336 162 M HN 0.382 nan 8.290 nan 0.000 0.404 163 R N -0.789 119.226 120.500 -0.807 0.000 2.193 163 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 163 R C 1.335 177.431 176.300 -0.341 0.000 1.110 163 R CA 1.626 57.357 56.100 -0.614 0.000 0.988 163 R CB -0.443 29.291 30.300 -0.943 0.000 0.871 163 R HN 0.110 nan 8.270 nan 0.000 0.458 164 S N -0.308 115.165 115.700 -0.379 0.000 2.559 164 S HA 0.383 4.853 4.470 -0.000 0.000 0.226 164 S C 0.393 174.842 174.600 -0.251 0.000 1.000 164 S CA -0.152 57.900 58.200 -0.245 0.000 0.948 164 S CB 0.896 63.990 63.200 -0.177 0.000 0.870 164 S HN 0.528 nan 8.310 nan 0.000 0.497 165 A N 1.908 124.475 122.820 -0.421 0.000 2.448 165 A HA 0.433 4.753 4.320 -0.000 0.000 0.239 165 A C 0.139 177.608 177.584 -0.192 0.000 1.080 165 A CA 0.248 52.071 52.037 -0.357 0.000 0.779 165 A CB 0.281 18.886 19.000 -0.659 0.000 1.026 165 A HN 0.410 nan 8.150 nan 0.000 0.499 166 E N 0.984 121.120 120.200 -0.107 0.000 2.291 166 E HA 0.391 4.741 4.350 -0.000 0.000 0.276 166 E C -2.403 174.174 176.600 -0.038 0.000 0.896 166 E CA -1.419 54.942 56.400 -0.064 0.000 0.774 166 E CB 1.491 31.165 29.700 -0.044 0.000 1.227 166 E HN 0.770 nan 8.360 nan 0.000 0.413 167 P HA 0.046 nan 4.420 nan 0.000 0.273 167 P C -0.080 177.177 177.300 -0.072 0.000 1.250 167 P CA -0.486 62.585 63.100 -0.047 0.000 0.793 167 P CB 0.748 32.421 31.700 -0.044 0.000 1.011 168 S N -0.465 115.203 115.700 -0.053 0.000 2.563 168 S HA 0.006 4.476 4.470 -0.000 0.000 0.294 168 S C 1.188 175.724 174.600 -0.107 0.000 1.279 168 S CA -0.259 57.912 58.200 -0.048 0.000 1.069 168 S CB -0.243 62.991 63.200 0.058 0.000 0.828 168 S HN 0.348 nan 8.310 nan 0.000 0.497 169 V N 3.575 123.330 119.914 -0.265 0.000 3.649 169 V HA 0.413 4.533 4.120 -0.000 0.000 0.275 169 V C 0.136 176.087 176.094 -0.239 0.000 1.281 169 V CA -0.088 62.069 62.300 -0.240 0.000 1.143 169 V CB -1.197 30.394 31.823 -0.386 0.000 0.892 169 V HN 0.615 nan 8.190 nan 0.000 0.441 170 F N 1.614 121.609 119.950 0.075 0.000 2.379 170 F HA 0.680 5.207 4.527 -0.000 0.000 0.332 170 F C 0.322 176.181 175.800 0.099 0.000 1.096 170 F CA -0.816 57.263 58.000 0.131 0.000 1.105 170 F CB 1.605 40.669 39.000 0.107 0.000 1.189 170 F HN 0.025 nan 8.300 nan 0.000 0.515 171 V N 0.930 121.043 119.914 0.332 0.000 2.815 171 V HA 0.583 4.703 4.120 -0.000 0.000 0.314 171 V C 0.842 177.050 176.094 0.190 0.000 1.064 171 V CA -1.030 61.376 62.300 0.177 0.000 0.952 171 V CB 1.969 33.842 31.823 0.082 0.000 1.020 171 V HN 0.786 nan 8.190 nan 0.000 0.439 172 R N 1.172 121.745 120.500 0.121 0.000 2.115 172 R HA 0.093 4.433 4.340 -0.000 0.000 0.226 172 R C 0.800 177.181 176.300 0.134 0.000 1.100 172 R CA 1.564 57.734 56.100 0.116 0.000 0.980 172 R CB -0.014 30.330 30.300 0.073 0.000 0.875 172 R HN 1.052 nan 8.270 nan 0.000 0.445 173 T N -5.487 109.142 114.554 0.126 0.000 2.868 173 T HA 0.232 4.581 4.350 -0.000 0.000 0.306 173 T C 0.846 175.639 174.700 0.155 0.000 1.224 173 T CA -0.673 61.516 62.100 0.148 0.000 1.012 173 T CB 1.846 70.773 68.868 0.099 0.000 1.221 173 T HN -0.142 nan 8.240 nan 0.000 0.499 174 T N 1.397 116.081 114.554 0.216 0.000 2.665 174 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 174 T C 2.403 177.167 174.700 0.108 0.000 1.035 174 T CA 2.083 64.332 62.100 0.249 0.000 1.151 174 T CB -0.926 68.114 68.868 0.286 0.000 0.862 174 T HN 0.880 nan 8.240 nan 0.000 0.438 175 A N 1.293 124.169 122.820 0.094 0.000 1.892 175 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 175 A C 2.218 179.794 177.584 -0.014 0.000 1.188 175 A CA 2.219 54.287 52.037 0.053 0.000 0.631 175 A CB -0.803 18.232 19.000 0.057 0.000 0.822 175 A HN 0.644 nan 8.150 nan 0.000 0.447 176 E N -0.777 119.409 120.200 -0.024 0.000 2.097 176 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 176 E C 2.094 178.586 176.600 -0.179 0.000 1.000 176 E CA 1.206 57.563 56.400 -0.071 0.000 0.804 176 E CB -0.436 29.242 29.700 -0.037 0.000 0.740 176 E HN 0.551 nan 8.360 nan 0.000 0.454 177 G N 0.311 108.921 108.800 -0.316 0.000 2.418 177 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 177 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 177 G C 1.647 176.237 174.900 -0.517 0.000 1.158 177 G CA 0.969 45.614 45.100 -0.758 0.000 0.771 177 G HN 0.240 nan 8.290 nan 0.000 0.545 178 V N 1.534 121.284 119.914 -0.273 0.000 2.407 178 V HA -0.095 4.025 4.120 -0.000 0.000 0.248 178 V C 3.267 179.351 176.094 -0.016 0.000 1.055 178 V CA 1.838 64.117 62.300 -0.035 0.000 1.049 178 V CB -0.844 31.017 31.823 0.063 0.000 0.662 178 V HN 0.476 nan 8.190 nan 0.000 0.455 179 A N 0.384 123.174 122.820 -0.050 0.000 1.858 179 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 179 A C 2.394 179.950 177.584 -0.047 0.000 1.190 179 A CA 2.052 54.069 52.037 -0.035 0.000 0.617 179 A CB -0.597 18.377 19.000 -0.044 0.000 0.827 179 A HN 0.465 nan 8.150 nan 0.000 0.443 180 R N -0.463 119.969 120.500 -0.113 0.000 2.103 180 R HA -0.147 4.193 4.340 -0.000 0.000 0.242 180 R C 1.887 178.194 176.300 0.012 0.000 1.142 180 R CA 1.949 57.948 56.100 -0.169 0.000 0.960 180 R CB -0.485 29.521 30.300 -0.490 0.000 0.858 180 R HN 0.324 nan 8.270 nan 0.000 0.439 181 V N 0.415 120.415 119.914 0.143 0.000 2.358 181 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 181 V C 2.341 178.505 176.094 0.116 0.000 1.047 181 V CA 1.996 64.427 62.300 0.219 0.000 1.035 181 V CB -0.494 31.453 31.823 0.208 0.000 0.658 181 V HN 0.367 nan 8.190 nan 0.000 0.452 182 R N 0.574 121.116 120.500 0.070 0.000 2.120 182 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 182 R C 2.308 178.629 176.300 0.035 0.000 1.123 182 R CA 1.686 57.815 56.100 0.048 0.000 0.975 182 R CB -0.214 30.107 30.300 0.035 0.000 0.866 182 R HN 0.674 nan 8.270 nan 0.000 0.446 183 K N -0.774 119.640 120.400 0.023 0.000 2.352 183 K HA 0.153 4.473 4.320 -0.000 0.000 0.194 183 K C 0.970 177.582 176.600 0.020 0.000 1.038 183 K CA 0.654 56.948 56.287 0.013 0.000 1.023 183 K CB 0.471 32.967 32.500 -0.006 0.000 0.840 183 K HN -0.179 nan 8.250 nan 0.000 0.519 184 S N 1.919 117.642 115.700 0.038 0.000 2.851 184 S HA 0.090 4.560 4.470 -0.000 0.000 0.227 184 S C -0.418 174.220 174.600 0.064 0.000 0.958 184 S CA 0.046 58.280 58.200 0.056 0.000 0.990 184 S CB -0.406 62.860 63.200 0.110 0.000 0.790 184 S HN 0.344 nan 8.310 nan 0.000 0.509 185 K N 0.324 120.753 120.400 0.048 0.000 2.948 185 K HA -0.266 4.054 4.320 -0.000 0.000 0.253 185 K C 0.923 177.552 176.600 0.050 0.000 0.970 185 K CA 0.369 56.681 56.287 0.042 0.000 0.716 185 K CB -2.175 30.343 32.500 0.031 0.000 1.249 185 K HN 0.652 nan 8.250 nan 0.000 0.483 186 G N -0.125 108.716 108.800 0.067 0.000 2.157 186 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 186 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 186 G C 0.416 175.362 174.900 0.077 0.000 0.979 186 G CA 0.382 45.522 45.100 0.066 0.000 0.650 186 G HN 0.196 nan 8.290 nan 0.000 0.529 187 K N -0.608 119.853 120.400 0.102 0.000 2.446 187 K HA 0.357 4.677 4.320 -0.000 0.000 0.203 187 K C -0.441 176.281 176.600 0.203 0.000 1.027 187 K CA -0.289 56.067 56.287 0.116 0.000 1.166 187 K CB 0.168 32.723 32.500 0.092 0.000 0.869 187 K HN 0.601 nan 8.250 nan 0.000 0.504 188 Y N -0.181 120.158 120.300 0.066 0.000 2.358 188 Y HA 0.435 4.985 4.550 -0.000 0.000 0.324 188 Y C -1.569 174.403 175.900 0.120 0.000 1.123 188 Y CA -1.152 57.004 58.100 0.093 0.000 1.067 188 Y CB 1.261 39.756 38.460 0.059 0.000 1.230 188 Y HN 0.005 nan 8.280 nan 0.000 0.429 189 A N 4.814 127.398 122.820 -0.393 0.000 2.337 189 A HA 0.699 5.019 4.320 -0.000 0.000 0.331 189 A C -2.366 175.025 177.584 -0.323 0.000 1.137 189 A CA -0.556 51.358 52.037 -0.205 0.000 0.807 189 A CB 0.926 19.857 19.000 -0.114 0.000 1.250 189 A HN 0.684 nan 8.150 nan 0.000 0.468 190 Y N 1.347 121.543 120.300 -0.173 0.000 2.364 190 Y HA 0.602 5.152 4.550 -0.000 0.000 0.340 190 Y C -1.066 174.848 175.900 0.024 0.000 0.975 190 Y CA -1.247 56.823 58.100 -0.051 0.000 1.089 190 Y CB 1.496 40.035 38.460 0.132 0.000 1.192 190 Y HN 0.542 nan 8.280 nan 0.000 0.454 191 L N 8.163 129.168 121.223 -0.365 0.000 2.262 191 L HA 0.565 4.905 4.340 -0.000 0.000 0.288 191 L C -0.639 175.884 176.870 -0.578 0.000 1.035 191 L CA -0.440 54.222 54.840 -0.297 0.000 0.820 191 L CB 0.502 42.529 42.059 -0.053 0.000 1.204 191 L HN 0.636 nan 8.230 nan 0.000 0.424 192 L N -0.161 120.816 121.223 -0.409 0.000 2.502 192 L HA 0.664 5.004 4.340 -0.000 0.000 0.253 192 L C -0.800 176.002 176.870 -0.113 0.000 1.070 192 L CA -1.100 53.560 54.840 -0.299 0.000 0.871 192 L CB 1.919 43.823 42.059 -0.258 0.000 1.487 192 L HN 0.332 nan 8.230 nan 0.000 0.408 193 E N 0.542 120.713 120.200 -0.049 0.000 2.383 193 E HA 0.094 4.444 4.350 -0.000 0.000 0.264 193 E C 0.930 177.555 176.600 0.040 0.000 1.050 193 E CA 0.407 56.790 56.400 -0.029 0.000 0.896 193 E CB 1.373 31.078 29.700 0.009 0.000 0.982 193 E HN 0.756 nan 8.360 nan 0.000 0.424 194 S N 1.672 117.368 115.700 -0.006 0.000 2.374 194 S HA -0.288 4.182 4.470 -0.000 0.000 0.227 194 S C 2.033 176.713 174.600 0.134 0.000 1.037 194 S CA 1.963 60.182 58.200 0.032 0.000 1.024 194 S CB -1.052 62.126 63.200 -0.037 0.000 0.861 194 S HN 0.761 nan 8.310 nan 0.000 0.456 195 T N 0.987 115.637 114.554 0.161 0.000 2.665 195 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 195 T C 1.865 176.938 174.700 0.620 0.000 1.035 195 T CA 1.762 64.064 62.100 0.337 0.000 1.151 195 T CB -0.749 68.378 68.868 0.432 0.000 0.862 195 T HN 0.451 nan 8.240 nan 0.000 0.438 196 M N 1.014 120.903 119.600 0.482 0.000 2.288 196 M HA 0.089 4.569 4.480 -0.000 0.000 0.266 196 M C 2.492 179.005 176.300 0.356 0.000 1.072 196 M CA 0.938 56.496 55.300 0.430 0.000 1.132 196 M CB -0.463 32.346 32.600 0.348 0.000 1.386 196 M HN 0.219 nan 8.290 nan 0.000 0.432 197 N N 1.065 119.930 118.700 0.275 0.000 2.106 197 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 197 N C 1.373 177.017 175.510 0.223 0.000 1.029 197 N CA 1.548 54.726 53.050 0.212 0.000 0.848 197 N CB -0.033 38.536 38.487 0.136 0.000 1.007 197 N HN 0.376 nan 8.380 nan 0.000 0.423 198 E N -1.138 119.220 120.200 0.264 0.000 2.118 198 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 198 E C 1.610 178.391 176.600 0.303 0.000 0.992 198 E CA 0.926 57.486 56.400 0.267 0.000 0.804 198 E CB -0.220 29.657 29.700 0.295 0.000 0.741 198 E HN 0.444 nan 8.360 nan 0.000 0.458 199 Y N 1.482 121.923 120.300 0.235 0.000 2.114 199 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 199 Y C 2.017 177.933 175.900 0.028 0.000 1.143 199 Y CA 1.374 59.492 58.100 0.030 0.000 1.135 199 Y CB -0.120 38.239 38.460 -0.168 0.000 0.980 199 Y HN -0.052 nan 8.280 nan 0.000 0.499 200 I N 0.752 121.394 120.570 0.121 0.000 2.127 200 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 200 I C 2.424 178.527 176.117 -0.023 0.000 1.075 200 I CA 2.030 63.348 61.300 0.029 0.000 1.334 200 I CB -1.615 36.470 38.000 0.142 0.000 1.040 200 I HN 0.395 nan 8.210 nan 0.000 0.405 201 E N 0.536 120.758 120.200 0.037 0.000 2.233 201 E HA -0.300 4.050 4.350 -0.000 0.000 0.199 201 E C 1.687 178.277 176.600 -0.017 0.000 1.004 201 E CA 1.484 57.899 56.400 0.025 0.000 0.819 201 E CB 0.066 29.799 29.700 0.054 0.000 0.738 201 E HN 0.397 nan 8.360 nan 0.000 0.478 202 Q N -0.061 119.703 119.800 -0.061 0.000 2.198 202 Q HA 0.128 4.468 4.340 -0.000 0.000 0.209 202 Q C -0.820 175.098 176.000 -0.137 0.000 0.848 202 Q CA -0.150 55.603 55.803 -0.084 0.000 0.974 202 Q CB 0.464 29.161 28.738 -0.069 0.000 1.115 202 Q HN 0.003 nan 8.270 nan 0.000 0.494 203 R N 0.050 120.453 120.500 -0.161 0.000 2.854 203 R HA 0.428 4.768 4.340 -0.000 0.000 0.271 203 R C -0.395 175.853 176.300 -0.088 0.000 0.996 203 R CA -1.076 54.925 56.100 -0.165 0.000 0.961 203 R CB 0.784 30.916 30.300 -0.279 0.000 1.182 203 R HN -0.086 nan 8.270 nan 0.000 0.479 204 K N 1.561 121.924 120.400 -0.062 0.000 2.518 204 K HA 0.017 4.337 4.320 -0.000 0.000 0.276 204 K C -1.633 174.955 176.600 -0.021 0.000 0.974 204 K CA -0.892 55.377 56.287 -0.031 0.000 0.986 204 K CB 0.159 32.648 32.500 -0.019 0.000 0.901 204 K HN 0.340 nan 8.250 nan 0.000 0.497 205 P HA 0.137 nan 4.420 nan 0.000 0.253 205 P C -0.664 176.635 177.300 -0.003 0.000 1.260 205 P CA -0.031 63.068 63.100 -0.002 0.000 0.800 205 P CB 0.033 31.737 31.700 0.006 0.000 1.162 206 c N -0.144 118.451 118.600 -0.008 0.000 4.356 206 c HA -0.135 4.435 4.570 -0.000 0.000 0.296 206 c C 1.314 175.408 174.090 0.007 0.000 1.424 206 c CA 0.875 57.201 56.329 -0.005 0.000 2.000 206 c CB -2.837 39.667 42.510 -0.010 0.000 1.262 206 c HN 0.507 nan 8.230 nan 0.000 0.789 207 D N 0.119 120.528 120.400 0.015 0.000 2.349 207 D HA 0.156 4.796 4.640 -0.000 0.000 0.214 207 D C 0.733 177.053 176.300 0.032 0.000 1.063 207 D CA 1.015 55.028 54.000 0.022 0.000 0.847 207 D CB -0.028 40.786 40.800 0.024 0.000 0.933 207 D HN 0.722 nan 8.370 nan 0.000 0.513 208 T N -2.204 112.372 114.554 0.037 0.000 2.927 208 T HA 0.736 5.086 4.350 -0.000 0.000 0.286 208 T C 0.041 174.768 174.700 0.045 0.000 1.040 208 T CA -0.952 61.179 62.100 0.051 0.000 1.010 208 T CB 2.157 71.069 68.868 0.074 0.000 1.177 208 T HN 0.260 nan 8.240 nan 0.000 0.546 209 M N -0.799 118.832 119.600 0.051 0.000 2.833 209 M HA 0.576 5.056 4.480 -0.000 0.000 0.270 209 M C -1.856 174.473 176.300 0.048 0.000 1.209 209 M CA -1.112 54.214 55.300 0.043 0.000 0.826 209 M CB 2.154 34.772 32.600 0.029 0.000 1.657 209 M HN 0.712 nan 8.290 nan 0.000 0.492 210 K N 2.278 122.703 120.400 0.042 0.000 2.240 210 K HA 0.677 4.997 4.320 -0.000 0.000 0.271 210 K C -1.266 175.347 176.600 0.021 0.000 1.018 210 K CA -0.673 55.636 56.287 0.037 0.000 0.874 210 K CB 1.463 33.989 32.500 0.043 0.000 1.098 210 K HN 0.714 nan 8.250 nan 0.000 0.458 211 V N 0.753 120.676 119.914 0.014 0.000 2.769 211 V HA 0.882 5.002 4.120 -0.000 0.000 0.312 211 V C 0.332 176.428 176.094 0.003 0.000 1.058 211 V CA 0.077 62.380 62.300 0.006 0.000 0.952 211 V CB 0.748 32.571 31.823 -0.000 0.000 1.019 211 V HN 1.073 nan 8.190 nan 0.000 0.445 212 G N 1.287 110.088 108.800 0.002 0.000 2.860 212 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.553 212 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.553 212 G C -0.118 174.783 174.900 0.002 0.000 1.439 212 G CA -0.281 44.822 45.100 0.005 0.000 0.879 212 G HN 1.442 nan 8.290 nan 0.000 0.545 213 C N 0.677 119.979 119.300 0.003 0.000 2.403 213 C HA 0.552 5.012 4.460 -0.000 0.000 0.361 213 C C 0.880 175.860 174.990 -0.016 0.000 1.274 213 C CA -0.928 58.085 59.018 -0.008 0.000 2.433 213 C CB 0.703 28.439 27.740 -0.006 0.000 2.323 213 C HN 0.820 nan 8.230 nan 0.000 0.614 214 N N 1.043 119.717 118.700 -0.045 0.000 2.395 214 N HA 0.050 4.790 4.740 -0.000 0.000 0.246 214 N C 0.475 175.935 175.510 -0.082 0.000 1.246 214 N CA -0.175 52.824 53.050 -0.085 0.000 0.879 214 N CB 0.271 38.685 38.487 -0.121 0.000 1.098 214 N HN 0.399 nan 8.380 nan 0.000 0.444 215 L N 0.680 121.814 121.223 -0.148 0.000 2.395 215 L HA 0.035 4.375 4.340 -0.000 0.000 0.218 215 L C 0.616 177.342 176.870 -0.239 0.000 1.130 215 L CA 1.224 55.974 54.840 -0.151 0.000 0.826 215 L CB -0.785 41.068 42.059 -0.344 0.000 0.941 215 L HN 0.711 nan 8.230 nan 0.000 0.451 216 D N -4.156 116.049 120.400 -0.326 0.000 2.792 216 D HA 0.302 4.942 4.640 -0.000 0.000 0.335 216 D C -0.943 175.201 176.300 -0.260 0.000 1.353 216 D CA -0.637 53.186 54.000 -0.294 0.000 0.839 216 D CB 0.867 41.367 40.800 -0.499 0.000 1.396 216 D HN -0.255 nan 8.370 nan 0.000 0.479 217 S N -0.893 114.674 115.700 -0.223 0.000 2.614 217 S HA 0.716 5.186 4.470 -0.000 0.000 0.288 217 S C -0.668 173.795 174.600 -0.230 0.000 1.137 217 S CA -0.950 57.121 58.200 -0.214 0.000 0.992 217 S CB 1.536 64.642 63.200 -0.156 0.000 1.026 217 S HN 0.657 nan 8.310 nan 0.000 0.486 218 K N 0.821 121.050 120.400 -0.285 0.000 2.373 218 K HA 0.859 5.179 4.320 -0.000 0.000 0.274 218 K C -0.399 175.968 176.600 -0.388 0.000 1.024 218 K CA -1.342 54.762 56.287 -0.304 0.000 0.867 218 K CB 0.852 33.167 32.500 -0.309 0.000 1.524 218 K HN 0.612 nan 8.250 nan 0.000 0.406 219 G N -0.362 108.187 108.800 -0.419 0.000 2.733 219 G HA2 0.596 4.556 3.960 -0.000 0.000 0.288 219 G HA3 0.596 4.556 3.960 -0.000 0.000 0.288 219 G C -1.941 172.639 174.900 -0.534 0.000 1.373 219 G CA -0.568 44.225 45.100 -0.511 0.000 0.895 219 G HN 0.292 nan 8.290 nan 0.000 0.479 220 Y N -0.523 119.439 120.300 -0.562 0.000 2.360 220 Y HA 0.707 5.257 4.550 -0.000 0.000 0.337 220 Y C 0.803 176.282 175.900 -0.701 0.000 1.039 220 Y CA -0.962 56.742 58.100 -0.661 0.000 1.109 220 Y CB 2.188 40.090 38.460 -0.930 0.000 1.201 220 Y HN 0.742 nan 8.280 nan 0.000 0.458 221 G N 2.497 111.291 108.800 -0.010 0.000 2.619 221 G HA2 0.564 4.524 3.960 -0.000 0.000 0.296 221 G HA3 0.564 4.524 3.960 -0.000 0.000 0.296 221 G C -1.477 173.796 174.900 0.622 0.000 1.334 221 G CA -0.858 44.441 45.100 0.331 0.000 0.934 221 G HN 0.366 nan 8.290 nan 0.000 0.476 222 I N 1.481 122.368 120.570 0.530 0.000 2.452 222 I HA 0.390 4.560 4.170 -0.000 0.000 0.287 222 I C 0.884 177.108 176.117 0.179 0.000 1.079 222 I CA -0.499 60.979 61.300 0.296 0.000 1.387 222 I CB 0.558 38.652 38.000 0.157 0.000 1.404 222 I HN 0.512 nan 8.210 nan 0.000 0.522 223 A N 5.925 128.761 122.820 0.027 0.000 2.325 223 A HA 0.856 5.176 4.320 -0.000 0.000 0.333 223 A C 0.153 177.600 177.584 -0.227 0.000 1.155 223 A CA -0.351 51.520 52.037 -0.277 0.000 0.814 223 A CB 1.115 19.796 19.000 -0.531 0.000 1.206 223 A HN 0.780 nan 8.150 nan 0.000 0.482 224 T N -0.531 113.858 114.554 -0.275 0.000 2.896 224 T HA 0.756 5.106 4.350 -0.000 0.000 0.297 224 T C -3.207 171.350 174.700 -0.238 0.000 1.108 224 T CA -1.990 59.986 62.100 -0.207 0.000 1.004 224 T CB 1.534 70.318 68.868 -0.140 0.000 1.159 224 T HN 0.318 nan 8.240 nan 0.000 0.499 225 P HA 0.263 nan 4.420 nan 0.000 0.272 225 P C -0.450 176.751 177.300 -0.164 0.000 1.230 225 P CA -0.633 62.350 63.100 -0.195 0.000 0.788 225 P CB 0.384 31.990 31.700 -0.156 0.000 0.949 226 K N 1.425 121.731 120.400 -0.157 0.000 2.451 226 K HA 0.210 4.530 4.320 -0.000 0.000 0.280 226 K C 1.470 178.018 176.600 -0.087 0.000 1.020 226 K CA 1.141 57.358 56.287 -0.116 0.000 1.008 226 K CB -0.861 31.577 32.500 -0.103 0.000 0.917 226 K HN 0.849 nan 8.250 nan 0.000 0.478 227 G N 1.725 110.484 108.800 -0.069 0.000 2.148 227 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 227 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 227 G C 0.353 175.221 174.900 -0.054 0.000 0.981 227 G CA 0.705 45.774 45.100 -0.052 0.000 0.670 227 G HN 0.674 nan 8.290 nan 0.000 0.528 228 S N -0.114 115.545 115.700 -0.069 0.000 2.566 228 S HA 0.437 4.907 4.470 -0.000 0.000 0.280 228 S C 1.878 176.448 174.600 -0.050 0.000 1.343 228 S CA 0.965 59.123 58.200 -0.071 0.000 1.036 228 S CB 0.764 63.910 63.200 -0.090 0.000 0.866 228 S HN 1.475 nan 8.310 nan 0.000 0.526 229 S N 3.492 119.164 115.700 -0.047 0.000 2.558 229 S HA 0.149 4.619 4.470 -0.000 0.000 0.217 229 S C 1.421 176.012 174.600 -0.014 0.000 0.975 229 S CA -0.063 58.121 58.200 -0.027 0.000 0.912 229 S CB -0.371 62.815 63.200 -0.023 0.000 0.776 229 S HN 0.689 nan 8.310 nan 0.000 0.526 230 L N 1.208 122.413 121.223 -0.029 0.000 2.446 230 L HA 0.264 4.604 4.340 -0.000 0.000 0.219 230 L C 2.712 179.591 176.870 0.015 0.000 1.116 230 L CA 0.397 55.238 54.840 0.002 0.000 0.844 230 L CB -1.036 41.001 42.059 -0.036 0.000 0.970 230 L HN 0.453 nan 8.230 nan 0.000 0.457 231 G N 1.274 110.069 108.800 -0.009 0.000 2.732 231 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.222 231 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.222 231 G C 1.265 176.176 174.900 0.018 0.000 1.203 231 G CA 1.779 46.877 45.100 -0.004 0.000 0.780 231 G HN 0.473 nan 8.290 nan 0.000 0.621 232 N N 0.821 119.533 118.700 0.020 0.000 2.106 232 N HA 0.001 4.741 4.740 -0.000 0.000 0.188 232 N C 2.673 178.207 175.510 0.040 0.000 1.029 232 N CA 0.828 53.895 53.050 0.028 0.000 0.848 232 N CB -0.220 38.281 38.487 0.023 0.000 1.007 232 N HN 0.390 nan 8.380 nan 0.000 0.423 233 A N 1.228 124.079 122.820 0.050 0.000 1.892 233 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 233 A C 2.489 180.117 177.584 0.073 0.000 1.188 233 A CA 2.045 54.123 52.037 0.068 0.000 0.631 233 A CB -1.175 17.880 19.000 0.093 0.000 0.822 233 A HN 0.289 nan 8.150 nan 0.000 0.447 234 V N -1.318 118.642 119.914 0.077 0.000 2.427 234 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 234 V C 1.952 178.078 176.094 0.053 0.000 1.051 234 V CA 2.512 64.854 62.300 0.070 0.000 1.048 234 V CB -0.993 30.874 31.823 0.073 0.000 0.666 234 V HN 0.522 nan 8.190 nan 0.000 0.456 235 N N 0.333 119.065 118.700 0.054 0.000 2.120 235 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 235 N C 1.823 177.360 175.510 0.045 0.000 1.024 235 N CA 1.816 54.899 53.050 0.055 0.000 0.852 235 N CB -0.324 38.193 38.487 0.050 0.000 1.003 235 N HN 0.411 nan 8.380 nan 0.000 0.424 236 L N 1.086 122.334 121.223 0.042 0.000 2.046 236 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 236 L C 2.395 179.284 176.870 0.032 0.000 1.077 236 L CA 1.365 56.228 54.840 0.039 0.000 0.747 236 L CB -1.518 40.568 42.059 0.044 0.000 0.896 236 L HN 0.093 nan 8.230 nan 0.000 0.432 237 A N -0.470 122.366 122.820 0.028 0.000 1.865 237 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 237 A C 2.419 179.967 177.584 -0.060 0.000 1.191 237 A CA 1.904 53.928 52.037 -0.022 0.000 0.623 237 A CB -0.869 18.117 19.000 -0.024 0.000 0.826 237 A HN 0.218 nan 8.150 nan 0.000 0.444 238 V N -0.358 119.547 119.914 -0.014 0.000 2.392 238 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 238 V C 2.506 178.615 176.094 0.024 0.000 1.059 238 V CA 2.031 64.339 62.300 0.013 0.000 1.051 238 V CB -0.728 31.144 31.823 0.081 0.000 0.658 238 V HN 0.595 nan 8.190 nan 0.000 0.455 239 L N 0.247 121.486 121.223 0.026 0.000 1.994 239 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 239 L C 2.462 179.339 176.870 0.013 0.000 1.071 239 L CA 2.281 57.138 54.840 0.027 0.000 0.745 239 L CB -0.760 41.316 42.059 0.029 0.000 0.892 239 L HN 0.220 nan 8.230 nan 0.000 0.431 240 K N -0.571 119.830 120.400 0.002 0.000 2.020 240 K HA -0.215 4.105 4.320 -0.000 0.000 0.212 240 K C 2.130 178.714 176.600 -0.027 0.000 1.050 240 K CA 2.205 58.491 56.287 -0.002 0.000 0.929 240 K CB -0.373 32.134 32.500 0.011 0.000 0.714 240 K HN 0.391 nan 8.250 nan 0.000 0.443 241 L N 1.129 122.308 121.223 -0.072 0.000 2.081 241 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 241 L C 2.533 179.395 176.870 -0.013 0.000 1.080 241 L CA 1.075 55.868 54.840 -0.077 0.000 0.754 241 L CB -0.699 41.289 42.059 -0.117 0.000 0.893 241 L HN 0.383 nan 8.230 nan 0.000 0.433 242 N N 0.533 119.240 118.700 0.013 0.000 2.058 242 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 242 N C 1.738 177.263 175.510 0.026 0.000 1.037 242 N CA 1.640 54.712 53.050 0.037 0.000 0.848 242 N CB 0.005 38.520 38.487 0.046 0.000 1.021 242 N HN 0.393 nan 8.380 nan 0.000 0.422 243 E N 0.109 120.320 120.200 0.019 0.000 2.085 243 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 243 E C 1.739 178.348 176.600 0.016 0.000 0.994 243 E CA 0.884 57.294 56.400 0.017 0.000 0.801 243 E CB -0.076 29.634 29.700 0.016 0.000 0.743 243 E HN 0.419 nan 8.360 nan 0.000 0.453 244 Q N -0.568 119.239 119.800 0.012 0.000 2.437 244 Q HA -0.031 4.309 4.340 -0.000 0.000 0.210 244 Q C 1.415 177.425 176.000 0.016 0.000 0.972 244 Q CA 1.044 56.855 55.803 0.013 0.000 0.903 244 Q CB 0.271 29.014 28.738 0.008 0.000 0.967 244 Q HN 0.483 nan 8.270 nan 0.000 0.486 245 G N 1.176 109.988 108.800 0.020 0.000 2.143 245 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 245 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 245 G C 0.577 175.497 174.900 0.033 0.000 0.991 245 G CA 0.510 45.628 45.100 0.029 0.000 0.689 245 G HN 0.392 nan 8.290 nan 0.000 0.522 246 L N 0.169 121.405 121.223 0.022 0.000 2.109 246 L HA 0.303 4.643 4.340 -0.000 0.000 0.207 246 L C 2.670 179.563 176.870 0.038 0.000 1.086 246 L CA 2.160 57.009 54.840 0.015 0.000 0.760 246 L CB -0.422 41.623 42.059 -0.023 0.000 0.910 246 L HN 0.375 nan 8.230 nan 0.000 0.437 247 L N -0.616 120.643 121.223 0.061 0.000 2.083 247 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 247 L C 2.159 179.152 176.870 0.206 0.000 1.083 247 L CA 1.206 56.133 54.840 0.145 0.000 0.752 247 L CB -0.834 41.342 42.059 0.195 0.000 0.899 247 L HN 0.301 nan 8.230 nan 0.000 0.433 248 D N 0.201 120.681 120.400 0.134 0.000 2.123 248 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 248 D C 2.197 178.576 176.300 0.132 0.000 0.976 248 D CA 1.052 55.123 54.000 0.117 0.000 0.831 248 D CB 0.026 40.867 40.800 0.069 0.000 0.974 248 D HN 0.241 nan 8.370 nan 0.000 0.469 249 K N 0.210 120.674 120.400 0.107 0.000 2.026 249 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 249 K C 2.075 178.765 176.600 0.150 0.000 1.048 249 K CA 0.485 56.832 56.287 0.100 0.000 0.929 249 K CB -0.198 32.338 32.500 0.060 0.000 0.713 249 K HN -0.008 nan 8.250 nan 0.000 0.439 250 L N 1.757 123.085 121.223 0.174 0.000 2.042 250 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 250 L C 2.201 179.390 176.870 0.532 0.000 1.076 250 L CA 1.836 56.830 54.840 0.257 0.000 0.749 250 L CB -0.447 41.643 42.059 0.052 0.000 0.893 250 L HN -0.021 nan 8.230 nan 0.000 0.432 251 K N -0.129 120.593 120.400 0.536 0.000 2.026 251 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 251 K C 1.833 178.688 176.600 0.425 0.000 1.048 251 K CA 1.777 58.348 56.287 0.473 0.000 0.929 251 K CB -0.439 32.132 32.500 0.118 0.000 0.713 251 K HN 0.365 nan 8.250 nan 0.000 0.439 252 N N 0.795 119.665 118.700 0.284 0.000 2.289 252 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 252 N C 1.504 177.192 175.510 0.296 0.000 1.016 252 N CA 1.144 54.353 53.050 0.264 0.000 0.872 252 N CB -0.139 38.453 38.487 0.175 0.000 0.973 252 N HN 0.391 nan 8.380 nan 0.000 0.433 253 K N 0.066 120.598 120.400 0.220 0.000 1.991 253 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 253 K C 1.666 178.268 176.600 0.003 0.000 1.045 253 K CA 1.050 57.345 56.287 0.013 0.000 0.937 253 K CB -0.209 32.173 32.500 -0.197 0.000 0.720 253 K HN 0.080 nan 8.250 nan 0.000 0.438 254 W N -0.436 121.070 121.300 0.344 0.000 2.525 254 W HA -0.074 4.586 4.660 -0.000 0.000 0.259 254 W C 1.402 178.047 176.519 0.211 0.000 1.253 254 W CA -0.010 57.483 57.345 0.246 0.000 1.262 254 W CB 0.044 29.623 29.460 0.198 0.000 1.122 254 W HN 0.262 nan 8.180 nan 0.000 0.607 255 W N -1.158 120.338 121.300 0.327 0.000 3.239 255 W HA 0.130 4.790 4.660 -0.000 0.000 0.348 255 W C 0.067 176.710 176.519 0.208 0.000 1.183 255 W CA -0.738 56.783 57.345 0.293 0.000 1.819 255 W CB -0.659 28.924 29.460 0.204 0.000 1.091 255 W HN -0.303 nan 8.180 nan 0.000 0.629 256 Y N 2.858 123.308 120.300 0.251 0.000 2.810 256 Y HA -0.100 4.450 4.550 -0.000 0.000 0.332 256 Y C 0.038 175.994 175.900 0.093 0.000 1.243 256 Y CA 0.953 59.131 58.100 0.130 0.000 1.537 256 Y CB 0.276 38.760 38.460 0.040 0.000 1.265 256 Y HN -0.191 nan 8.280 nan 0.000 0.572 257 D N 5.329 125.271 120.400 -0.764 0.000 2.329 257 D HA 0.187 4.827 4.640 -0.000 0.000 0.232 257 D C -0.132 175.776 176.300 -0.653 0.000 1.088 257 D CA -0.453 53.232 54.000 -0.525 0.000 0.835 257 D CB 1.015 41.646 40.800 -0.281 0.000 1.078 257 D HN 0.635 nan 8.370 nan 0.000 0.495 258 K N 2.230 122.459 120.400 -0.286 0.000 2.589 258 K HA 0.166 4.486 4.320 -0.000 0.000 0.192 258 K C 1.217 177.769 176.600 -0.081 0.000 1.029 258 K CA 0.385 56.616 56.287 -0.093 0.000 1.031 258 K CB 0.069 32.580 32.500 0.017 0.000 0.821 258 K HN 0.694 nan 8.250 nan 0.000 0.502 259 G N 1.865 110.591 108.800 -0.123 0.000 2.168 259 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.257 259 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.257 259 G C 0.614 175.484 174.900 -0.050 0.000 0.997 259 G CA 0.742 45.798 45.100 -0.073 0.000 0.708 259 G HN 0.521 nan 8.290 nan 0.000 0.520 260 E N -1.011 119.154 120.200 -0.057 0.000 2.169 260 E HA -0.183 4.167 4.350 -0.000 0.000 0.202 260 E C 1.546 178.124 176.600 -0.036 0.000 1.016 260 E CA 1.661 58.035 56.400 -0.043 0.000 0.817 260 E CB -0.112 29.553 29.700 -0.059 0.000 0.736 260 E HN 0.724 nan 8.360 nan 0.000 0.462 261 c N 0.000 118.575 118.600 -0.042 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.312 56.329 -0.029 0.000 1.963 261 c CB 0.000 42.492 42.510 -0.030 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568