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 1syh_1_A DATA FIRST_RESID 0 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 N HA 0.000 nan 4.740 nan 0.000 0.220 0 N C 0.000 175.522 175.510 0.020 0.000 1.280 0 N CA 0.000 53.066 53.050 0.026 0.000 0.885 0 N CB 0.000 38.496 38.487 0.015 0.000 1.341 1 K N 1.796 122.204 120.400 0.014 0.000 2.316 1 K HA 0.372 4.695 4.320 0.005 0.000 0.251 1 K C -1.072 175.536 176.600 0.014 0.000 0.934 1 K CA -0.346 55.945 56.287 0.007 0.000 0.802 1 K CB 1.717 34.210 32.500 -0.011 0.000 1.171 1 K HN 0.046 nan 8.250 nan 0.000 0.426 2 T N 1.376 115.943 114.554 0.022 0.000 2.902 2 T HA 0.089 4.442 4.350 0.005 0.000 0.301 2 T C 0.356 175.062 174.700 0.011 0.000 1.012 2 T CA -0.231 61.894 62.100 0.043 0.000 1.151 2 T CB 0.307 69.195 68.868 0.034 0.000 0.946 2 T HN 0.115 nan 8.240 nan 0.000 0.542 3 V N 5.098 125.019 119.914 0.011 0.000 2.508 3 V HA 0.112 4.235 4.120 0.005 0.000 0.281 3 V C 0.469 176.560 176.094 -0.004 0.000 1.041 3 V CA -0.477 61.761 62.300 -0.103 0.000 1.016 3 V CB 1.121 32.694 31.823 -0.417 0.000 0.984 3 V HN 0.650 nan 8.190 nan 0.000 0.478 4 V N 6.836 126.726 119.914 -0.039 0.000 2.389 4 V HA 0.217 4.340 4.120 0.005 0.000 0.264 4 V C 0.162 176.245 176.094 -0.019 0.000 1.049 4 V CA -0.239 62.056 62.300 -0.008 0.000 0.932 4 V CB 1.321 33.130 31.823 -0.023 0.000 1.011 4 V HN 0.618 nan 8.190 nan 0.000 0.475 5 V N 4.430 124.362 119.914 0.030 0.000 2.439 5 V HA 0.401 4.524 4.120 0.005 0.000 0.282 5 V C 0.449 176.526 176.094 -0.028 0.000 1.039 5 V CA -0.202 62.101 62.300 0.005 0.000 0.913 5 V CB 1.805 33.670 31.823 0.070 0.000 0.983 5 V HN 0.883 nan 8.190 nan 0.000 0.460 6 T N 3.495 118.014 114.554 -0.058 0.000 2.824 6 T HA 0.648 5.001 4.350 0.005 0.000 0.280 6 T C -0.327 174.311 174.700 -0.103 0.000 0.995 6 T CA -0.016 62.037 62.100 -0.078 0.000 1.009 6 T CB 1.424 70.247 68.868 -0.075 0.000 0.955 6 T HN 0.950 nan 8.240 nan 0.000 0.452 7 T N 3.452 117.925 114.554 -0.136 0.000 2.647 7 T HA 0.711 5.064 4.350 0.005 0.000 0.295 7 T C -1.731 172.855 174.700 -0.190 0.000 1.126 7 T CA -0.649 61.356 62.100 -0.159 0.000 1.040 7 T CB 1.175 69.947 68.868 -0.160 0.000 1.472 7 T HN 0.689 nan 8.240 nan 0.000 0.500 8 I N 1.279 121.734 120.570 -0.191 0.000 2.769 8 I HA 0.533 4.706 4.170 0.005 0.000 0.298 8 I C -1.251 174.802 176.117 -0.108 0.000 1.128 8 I CA -1.299 59.891 61.300 -0.183 0.000 1.031 8 I CB 1.774 39.590 38.000 -0.306 0.000 1.235 8 I HN 0.583 nan 8.210 nan 0.000 0.423 9 L N 5.694 126.876 121.223 -0.068 0.000 2.369 9 L HA 0.365 4.708 4.340 0.005 0.000 0.279 9 L C -0.645 176.240 176.870 0.026 0.000 1.108 9 L CA 0.317 55.148 54.840 -0.016 0.000 0.852 9 L CB 0.307 42.372 42.059 0.009 0.000 1.169 9 L HN 0.509 nan 8.230 nan 0.000 0.452 10 E N 2.373 122.601 120.200 0.048 0.000 2.531 10 E HA 0.211 4.564 4.350 0.005 0.000 0.323 10 E C -1.339 175.293 176.600 0.053 0.000 0.908 10 E CA -0.301 56.158 56.400 0.099 0.000 0.792 10 E CB 1.313 31.121 29.700 0.181 0.000 1.360 10 E HN 0.417 nan 8.360 nan 0.000 0.394 11 S N 5.778 121.459 115.700 -0.032 0.000 2.564 11 S HA 0.282 4.756 4.470 0.005 0.000 0.278 11 S C -1.849 172.394 174.600 -0.595 0.000 1.333 11 S CA -0.692 57.366 58.200 -0.236 0.000 1.048 11 S CB 0.959 64.105 63.200 -0.090 0.000 0.900 11 S HN 0.526 nan 8.310 nan 0.000 0.505 12 P HA 0.193 nan 4.420 nan 0.000 0.259 12 P C -0.134 176.675 177.300 -0.819 0.000 1.530 12 P CA -0.030 62.488 63.100 -0.969 0.000 1.022 12 P CB -0.004 30.936 31.700 -1.268 0.000 1.514 13 Y N 0.116 120.204 120.300 -0.352 0.000 2.176 13 Y HA 0.030 4.584 4.550 0.008 0.000 0.291 13 Y C 1.434 177.192 175.900 -0.237 0.000 1.122 13 Y CA 1.018 58.996 58.100 -0.202 0.000 1.128 13 Y CB -0.178 38.233 38.460 -0.081 0.000 1.005 13 Y HN -0.248 nan 8.280 nan 0.000 0.509 14 V N 1.195 121.084 119.914 -0.043 0.000 2.668 14 V HA 0.401 4.524 4.120 0.005 0.000 0.304 14 V C -0.694 175.381 176.094 -0.033 0.000 1.071 14 V CA -0.948 61.309 62.300 -0.071 0.000 0.894 14 V CB 1.800 33.569 31.823 -0.090 0.000 1.008 14 V HN 0.079 nan 8.190 nan 0.000 0.425 15 M N 4.438 124.046 119.600 0.013 0.000 2.531 15 M HA 0.610 5.094 4.480 0.005 0.000 0.286 15 M C -0.919 175.460 176.300 0.132 0.000 1.232 15 M CA -0.530 54.802 55.300 0.054 0.000 0.877 15 M CB 2.759 35.364 32.600 0.008 0.000 1.726 15 M HN 0.401 nan 8.290 nan 0.000 0.463 16 M N 2.037 121.672 119.600 0.058 0.000 2.185 16 M HA 0.324 4.807 4.480 0.005 0.000 0.357 16 M C -0.193 176.112 176.300 0.009 0.000 1.260 16 M CA -0.236 55.001 55.300 -0.105 0.000 1.124 16 M CB 0.695 33.030 32.600 -0.441 0.000 1.600 16 M HN 0.545 nan 8.290 nan 0.000 0.467 17 K N 2.169 122.595 120.400 0.043 0.000 2.440 17 K HA -0.047 4.276 4.320 0.005 0.000 0.270 17 K C 1.182 177.887 176.600 0.175 0.000 0.980 17 K CA 0.076 56.430 56.287 0.112 0.000 0.953 17 K CB 0.700 33.255 32.500 0.092 0.000 0.925 17 K HN 0.591 nan 8.250 nan 0.000 0.497 18 K N 1.489 121.965 120.400 0.127 0.000 2.103 18 K HA -0.208 4.115 4.320 0.005 0.000 0.207 18 K C 0.851 177.474 176.600 0.038 0.000 1.048 18 K CA 1.925 58.273 56.287 0.101 0.000 0.930 18 K CB -0.162 32.377 32.500 0.065 0.000 0.716 18 K HN 0.584 nan 8.250 nan 0.000 0.444 19 N N 1.233 119.943 118.700 0.017 0.000 2.327 19 N HA -0.059 4.684 4.740 0.005 0.000 0.231 19 N C 0.883 176.343 175.510 -0.084 0.000 1.130 19 N CA 0.114 53.131 53.050 -0.055 0.000 0.845 19 N CB -0.440 38.033 38.487 -0.023 0.000 1.073 19 N HN 0.590 nan 8.380 nan 0.000 0.496 20 H N 0.115 119.155 119.070 -0.049 0.000 2.460 20 H HA -0.055 4.504 4.556 0.004 0.000 0.297 20 H C 0.866 176.146 175.328 -0.081 0.000 1.103 20 H CA 1.734 57.727 56.048 -0.092 0.000 1.292 20 H CB -0.212 29.463 29.762 -0.145 0.000 1.376 20 H HN 0.263 nan 8.280 nan 0.000 0.531 21 E N 0.533 120.436 120.200 -0.496 0.000 2.265 21 E HA -0.099 4.254 4.350 0.005 0.000 0.196 21 E C 1.604 178.132 176.600 -0.120 0.000 0.996 21 E CA 1.475 57.711 56.400 -0.275 0.000 0.832 21 E CB -0.114 29.401 29.700 -0.308 0.000 0.756 21 E HN 0.692 nan 8.360 nan 0.000 0.491 22 M N 0.021 119.559 119.600 -0.103 0.000 2.495 22 M HA 0.179 4.662 4.480 0.005 0.000 0.237 22 M C 0.185 176.464 176.300 -0.035 0.000 1.131 22 M CA 0.237 55.502 55.300 -0.058 0.000 1.032 22 M CB 0.320 32.890 32.600 -0.050 0.000 1.513 22 M HN -0.014 nan 8.290 nan 0.000 0.488 23 L N -0.308 120.896 121.223 -0.031 0.000 2.347 23 L HA 0.570 4.913 4.340 0.005 0.000 0.268 23 L C -0.102 176.755 176.870 -0.022 0.000 1.019 23 L CA -0.734 54.094 54.840 -0.021 0.000 0.806 23 L CB 1.216 43.264 42.059 -0.017 0.000 1.339 23 L HN 0.006 nan 8.230 nan 0.000 0.463 24 E N -1.068 119.119 120.200 -0.022 0.000 2.390 24 E HA 0.493 4.846 4.350 0.005 0.000 0.277 24 E C -0.140 176.450 176.600 -0.017 0.000 0.939 24 E CA 0.033 56.422 56.400 -0.019 0.000 0.769 24 E CB 2.034 31.727 29.700 -0.012 0.000 1.251 24 E HN 0.734 nan 8.360 nan 0.000 0.450 25 G N 3.074 111.872 108.800 -0.004 0.000 2.582 25 G HA2 -0.388 3.575 3.960 0.005 0.000 0.288 25 G HA3 -0.388 3.575 3.960 0.005 0.000 0.288 25 G C 0.600 175.536 174.900 0.059 0.000 1.247 25 G CA 0.502 45.612 45.100 0.018 0.000 0.972 25 G HN 0.677 nan 8.290 nan 0.000 0.557 26 N N 1.416 120.145 118.700 0.048 0.000 2.289 26 N HA -0.050 4.693 4.740 0.005 0.000 0.184 26 N C 1.911 177.504 175.510 0.139 0.000 1.016 26 N CA 1.578 54.703 53.050 0.127 0.000 0.872 26 N CB -0.267 38.206 38.487 -0.023 0.000 0.973 26 N HN 0.595 nan 8.380 nan 0.000 0.433 27 E N 0.743 120.972 120.200 0.049 0.000 2.409 27 E HA -0.081 4.273 4.350 0.005 0.000 0.198 27 E C 1.634 178.230 176.600 -0.006 0.000 1.024 27 E CA 0.318 56.740 56.400 0.037 0.000 0.861 27 E CB -0.170 29.540 29.700 0.016 0.000 0.788 27 E HN 0.441 nan 8.360 nan 0.000 0.521 28 R N -0.379 120.053 120.500 -0.114 0.000 2.189 28 R HA -0.041 4.302 4.340 0.005 0.000 0.223 28 R C 0.248 176.305 176.300 -0.405 0.000 1.092 28 R CA 0.653 56.572 56.100 -0.302 0.000 0.989 28 R CB 0.015 29.974 30.300 -0.568 0.000 0.876 28 R HN 0.147 nan 8.270 nan 0.000 0.457 29 Y N 0.418 120.736 120.300 0.029 0.000 2.496 29 Y HA 0.281 4.834 4.550 0.005 0.000 0.331 29 Y C 0.269 176.187 175.900 0.029 0.000 1.140 29 Y CA -1.246 56.860 58.100 0.011 0.000 1.166 29 Y CB 1.223 39.679 38.460 -0.005 0.000 1.249 29 Y HN 0.002 nan 8.280 nan 0.000 0.479 30 E N 0.060 120.363 120.200 0.172 0.000 2.433 30 E HA 0.805 5.159 4.350 0.005 0.000 0.278 30 E C -0.761 175.710 176.600 -0.214 0.000 0.976 30 E CA -1.140 55.313 56.400 0.089 0.000 0.793 30 E CB 2.546 32.376 29.700 0.217 0.000 1.311 30 E HN 0.904 nan 8.360 nan 0.000 0.460 31 G N 0.064 108.468 108.800 -0.661 0.000 2.347 31 G HA2 -0.155 3.808 3.960 0.005 0.000 0.477 31 G HA3 -0.155 3.808 3.960 0.005 0.000 0.477 31 G C -0.554 173.618 174.900 -1.214 0.000 1.349 31 G CA -0.306 43.897 45.100 -1.496 0.000 1.000 31 G HN 0.643 nan 8.290 nan 0.000 0.605 32 Y N -0.095 119.377 120.300 -1.381 0.000 2.128 32 Y HA -0.137 4.415 4.550 0.004 0.000 0.284 32 Y C 2.974 178.784 175.900 -0.150 0.000 1.154 32 Y CA 3.137 60.919 58.100 -0.530 0.000 1.149 32 Y CB -0.405 37.983 38.460 -0.121 0.000 0.976 32 Y HN 0.571 nan 8.280 nan 0.000 0.505 33 C N -1.074 118.322 119.300 0.159 0.000 2.448 33 C HA -0.043 4.420 4.460 0.005 0.000 0.280 33 C C 2.748 177.696 174.990 -0.069 0.000 1.398 33 C CA 0.747 59.801 59.018 0.061 0.000 1.774 33 C CB -1.102 26.706 27.740 0.113 0.000 1.888 33 C HN 0.499 nan 8.230 nan 0.000 0.519 34 V N 1.098 120.966 119.914 -0.076 0.000 2.379 34 V HA -0.164 3.960 4.120 0.005 0.000 0.245 34 V C 2.093 178.191 176.094 0.006 0.000 1.044 34 V CA 2.107 64.400 62.300 -0.011 0.000 1.036 34 V CB -0.599 31.236 31.823 0.020 0.000 0.664 34 V HN 0.432 nan 8.190 nan 0.000 0.453 35 D N -0.062 120.329 120.400 -0.015 0.000 2.117 35 D HA -0.122 4.521 4.640 0.005 0.000 0.198 35 D C 1.935 178.182 176.300 -0.088 0.000 0.982 35 D CA 0.979 54.992 54.000 0.021 0.000 0.828 35 D CB -0.275 40.603 40.800 0.131 0.000 0.967 35 D HN 0.317 nan 8.370 nan 0.000 0.464 36 L N 0.985 122.080 121.223 -0.213 0.000 2.046 36 L HA -0.055 4.288 4.340 0.005 0.000 0.208 36 L C 2.083 178.823 176.870 -0.217 0.000 1.077 36 L CA 1.729 56.404 54.840 -0.276 0.000 0.747 36 L CB -0.872 40.930 42.059 -0.429 0.000 0.896 36 L HN -0.026 nan 8.230 nan 0.000 0.432 37 A N -0.462 122.238 122.820 -0.201 0.000 1.902 37 A HA -0.120 4.204 4.320 0.005 0.000 0.217 37 A C 2.457 179.814 177.584 -0.378 0.000 1.181 37 A CA 1.915 53.780 52.037 -0.286 0.000 0.623 37 A CB -1.181 17.672 19.000 -0.245 0.000 0.818 37 A HN 0.584 nan 8.150 nan 0.000 0.443 38 A N -0.622 122.109 122.820 -0.148 0.000 1.902 38 A HA -0.146 4.177 4.320 0.005 0.000 0.217 38 A C 1.990 179.513 177.584 -0.101 0.000 1.181 38 A CA 1.624 53.643 52.037 -0.031 0.000 0.623 38 A CB -0.427 18.634 19.000 0.101 0.000 0.818 38 A HN 0.481 nan 8.150 nan 0.000 0.443 39 E N -0.138 120.012 120.200 -0.083 0.000 2.077 39 E HA -0.149 4.204 4.350 0.005 0.000 0.193 39 E C 2.047 178.638 176.600 -0.014 0.000 0.989 39 E CA 0.987 57.374 56.400 -0.022 0.000 0.800 39 E CB -0.289 29.412 29.700 0.001 0.000 0.746 39 E HN 0.545 nan 8.360 nan 0.000 0.452 40 I N 1.011 121.505 120.570 -0.125 0.000 2.202 40 I HA -0.198 3.975 4.170 0.005 0.000 0.242 40 I C 2.483 178.384 176.117 -0.360 0.000 1.091 40 I CA 1.023 62.238 61.300 -0.141 0.000 1.368 40 I CB -1.546 36.386 38.000 -0.114 0.000 1.058 40 I HN -0.060 nan 8.210 nan 0.000 0.410 41 A N 0.717 123.152 122.820 -0.642 0.000 1.940 41 A HA -0.257 4.066 4.320 0.005 0.000 0.219 41 A C 2.468 179.679 177.584 -0.622 0.000 1.176 41 A CA 1.977 53.307 52.037 -1.178 0.000 0.631 41 A CB -0.578 17.930 19.000 -0.819 0.000 0.814 41 A HN 0.429 nan 8.150 nan 0.000 0.446 42 K N -1.332 118.874 120.400 -0.322 0.000 2.025 42 K HA -0.192 4.131 4.320 0.005 0.000 0.207 42 K C 1.988 178.431 176.600 -0.263 0.000 1.049 42 K CA 1.438 57.580 56.287 -0.241 0.000 0.933 42 K CB -0.334 32.042 32.500 -0.207 0.000 0.714 42 K HN 0.633 nan 8.250 nan 0.000 0.438 43 H N -0.465 118.500 119.070 -0.175 0.000 2.389 43 H HA -0.066 4.493 4.556 0.005 0.000 0.299 43 H C 2.096 177.359 175.328 -0.109 0.000 1.081 43 H CA 1.518 57.497 56.048 -0.115 0.000 1.345 43 H CB 0.039 29.748 29.762 -0.088 0.000 1.393 43 H HN 0.345 nan 8.280 nan 0.000 0.520 44 C N -0.368 118.889 119.300 -0.072 0.000 2.594 44 C HA 0.229 4.692 4.460 0.005 0.000 0.265 44 C C 1.648 176.625 174.990 -0.022 0.000 1.351 44 C CA 0.608 59.616 59.018 -0.016 0.000 1.744 44 C CB -0.486 27.309 27.740 0.091 0.000 1.890 44 C HN 0.803 nan 8.230 nan 0.000 0.551 45 G N 1.556 110.269 108.800 -0.146 0.000 2.256 45 G HA2 -0.221 3.742 3.960 0.005 0.000 0.272 45 G HA3 -0.221 3.742 3.960 0.005 0.000 0.272 45 G C -0.307 174.621 174.900 0.045 0.000 1.076 45 G CA 0.448 45.513 45.100 -0.060 0.000 0.882 45 G HN 0.712 nan 8.290 nan 0.000 0.497 46 F N -1.543 118.438 119.950 0.052 0.000 2.593 46 F HA 0.901 5.431 4.527 0.005 0.000 0.320 46 F C -0.079 175.805 175.800 0.141 0.000 1.060 46 F CA -2.595 55.447 58.000 0.071 0.000 0.940 46 F CB 1.216 40.249 39.000 0.055 0.000 1.268 46 F HN 0.020 nan 8.300 nan 0.000 0.475 47 K N 1.374 122.052 120.400 0.464 0.000 2.098 47 K HA 0.551 4.874 4.320 0.005 0.000 0.258 47 K C -1.576 175.330 176.600 0.510 0.000 0.973 47 K CA -0.720 55.778 56.287 0.353 0.000 0.898 47 K CB 1.598 34.187 32.500 0.148 0.000 1.057 47 K HN 0.801 nan 8.250 nan 0.000 0.447 48 Y N -1.481 118.948 120.300 0.214 0.000 2.670 48 Y HA 0.525 5.078 4.550 0.004 0.000 0.334 48 Y C -1.423 174.534 175.900 0.094 0.000 1.185 48 Y CA -1.435 56.768 58.100 0.171 0.000 1.053 48 Y CB 1.320 39.954 38.460 0.289 0.000 1.298 48 Y HN 0.367 nan 8.280 nan 0.000 0.459 49 K N 2.577 123.038 120.400 0.102 0.000 2.426 49 K HA 0.560 4.883 4.320 0.005 0.000 0.254 49 K C -1.840 174.823 176.600 0.104 0.000 0.936 49 K CA -0.626 55.669 56.287 0.012 0.000 0.801 49 K CB 1.362 33.870 32.500 0.012 0.000 1.139 49 K HN 0.907 nan 8.250 nan 0.000 0.424 50 L N 3.977 125.251 121.223 0.085 0.000 2.319 50 L HA 0.299 4.642 4.340 0.005 0.000 0.280 50 L C 0.340 177.193 176.870 -0.029 0.000 1.099 50 L CA -0.223 54.638 54.840 0.035 0.000 0.828 50 L CB 1.230 43.270 42.059 -0.033 0.000 1.150 50 L HN 0.790 nan 8.230 nan 0.000 0.442 51 T N 0.734 115.248 114.554 -0.066 0.000 2.907 51 T HA 0.633 4.986 4.350 0.005 0.000 0.292 51 T C -0.486 174.145 174.700 -0.114 0.000 1.043 51 T CA -0.878 61.187 62.100 -0.058 0.000 1.003 51 T CB 2.066 70.919 68.868 -0.024 0.000 1.084 51 T HN 0.151 nan 8.240 nan 0.000 0.483 52 I N 2.579 123.095 120.570 -0.091 0.000 2.336 52 I HA 0.308 4.481 4.170 0.005 0.000 0.292 52 I C 0.829 176.901 176.117 -0.074 0.000 0.991 52 I CA -1.336 59.900 61.300 -0.107 0.000 1.227 52 I CB 1.273 39.226 38.000 -0.077 0.000 1.366 52 I HN 0.688 nan 8.210 nan 0.000 0.466 53 V N 7.443 127.300 119.914 -0.095 0.000 2.584 53 V HA 0.034 4.157 4.120 0.005 0.000 0.303 53 V C 1.604 177.667 176.094 -0.052 0.000 1.035 53 V CA 0.988 63.241 62.300 -0.078 0.000 1.172 53 V CB 0.876 32.630 31.823 -0.117 0.000 0.896 53 V HN 1.042 nan 8.190 nan 0.000 0.486 54 G N 5.136 113.919 108.800 -0.028 0.000 2.440 54 G HA2 -0.252 3.711 3.960 0.005 0.000 0.218 54 G HA3 -0.252 3.711 3.960 0.005 0.000 0.218 54 G C 0.892 175.785 174.900 -0.011 0.000 1.154 54 G CA 0.942 46.034 45.100 -0.014 0.000 0.767 54 G HN 1.013 nan 8.290 nan 0.000 0.552 55 D N -0.651 119.743 120.400 -0.009 0.000 2.339 55 D HA 0.227 4.870 4.640 0.005 0.000 0.217 55 D C 1.667 177.963 176.300 -0.008 0.000 1.050 55 D CA 0.458 54.458 54.000 -0.001 0.000 0.856 55 D CB -0.667 40.141 40.800 0.014 0.000 0.922 55 D HN 0.502 nan 8.370 nan 0.000 0.518 56 G N 0.250 109.028 108.800 -0.036 0.000 2.225 56 G HA2 -0.335 3.628 3.960 0.005 0.000 0.267 56 G HA3 -0.335 3.628 3.960 0.005 0.000 0.267 56 G C 0.062 174.929 174.900 -0.055 0.000 1.024 56 G CA 0.565 45.634 45.100 -0.051 0.000 0.784 56 G HN 0.501 nan 8.290 nan 0.000 0.507 57 K N -1.883 118.477 120.400 -0.067 0.000 2.295 57 K HA 0.621 4.944 4.320 0.005 0.000 0.239 57 K C 0.569 177.087 176.600 -0.136 0.000 0.991 57 K CA -1.083 55.198 56.287 -0.010 0.000 0.845 57 K CB 1.158 33.700 32.500 0.069 0.000 1.197 57 K HN -0.011 nan 8.250 nan 0.000 0.441 58 Y N 0.176 120.509 120.300 0.055 0.000 2.201 58 Y HA 0.154 4.707 4.550 0.005 0.000 0.292 58 Y C 1.083 177.041 175.900 0.096 0.000 1.119 58 Y CA 0.796 58.929 58.100 0.054 0.000 1.127 58 Y CB 0.618 39.106 38.460 0.046 0.000 1.019 58 Y HN 0.754 nan 8.280 nan 0.000 0.514 59 G N -0.656 108.315 108.800 0.285 0.000 1.875 59 G HA2 0.520 4.483 3.960 0.005 0.000 0.218 59 G HA3 0.520 4.483 3.960 0.005 0.000 0.218 59 G C -1.721 173.407 174.900 0.380 0.000 1.648 59 G CA -0.290 44.997 45.100 0.312 0.000 0.941 59 G HN 0.406 nan 8.290 nan 0.000 0.689 60 A N 2.344 125.349 122.820 0.307 0.000 2.594 60 A HA 0.945 5.268 4.320 0.005 0.000 0.291 60 A C -0.529 176.848 177.584 -0.346 0.000 1.105 60 A CA -0.871 51.201 52.037 0.058 0.000 0.694 60 A CB 1.883 20.891 19.000 0.013 0.000 1.291 60 A HN 0.957 nan 8.150 nan 0.000 0.410 61 R N 1.276 121.261 120.500 -0.859 0.000 2.338 61 R HA 0.261 4.604 4.340 0.005 0.000 0.317 61 R C -1.111 174.894 176.300 -0.492 0.000 0.968 61 R CA -0.520 54.932 56.100 -1.079 0.000 0.849 61 R CB 0.924 30.184 30.300 -1.733 0.000 1.128 61 R HN 0.875 nan 8.270 nan 0.000 0.448 62 D N 3.557 123.765 120.400 -0.321 0.000 2.434 62 D HA -0.020 4.623 4.640 0.005 0.000 0.252 62 D C 0.795 176.995 176.300 -0.166 0.000 1.185 62 D CA 0.291 54.184 54.000 -0.179 0.000 0.886 62 D CB 1.483 42.216 40.800 -0.111 0.000 1.148 62 D HN 0.694 nan 8.370 nan 0.000 0.483 63 A N 4.746 127.491 122.820 -0.126 0.000 1.978 63 A HA -0.209 4.114 4.320 0.005 0.000 0.220 63 A C 1.642 179.185 177.584 -0.068 0.000 1.170 63 A CA 1.396 53.376 52.037 -0.095 0.000 0.636 63 A CB 0.003 18.963 19.000 -0.066 0.000 0.810 63 A HN 0.639 nan 8.150 nan 0.000 0.448 64 D N -0.912 119.453 120.400 -0.058 0.000 2.146 64 D HA -0.073 4.570 4.640 0.005 0.000 0.209 64 D C 2.286 178.563 176.300 -0.038 0.000 0.973 64 D CA 2.180 56.156 54.000 -0.040 0.000 0.860 64 D CB -0.838 39.943 40.800 -0.032 0.000 1.015 64 D HN 0.580 nan 8.370 nan 0.000 0.465 65 T N -1.371 113.157 114.554 -0.045 0.000 3.067 65 T HA 0.023 4.377 4.350 0.005 0.000 0.261 65 T C 0.912 175.593 174.700 -0.031 0.000 1.110 65 T CA 0.399 62.479 62.100 -0.035 0.000 1.113 65 T CB 0.010 68.856 68.868 -0.036 0.000 0.917 65 T HN 0.134 nan 8.240 nan 0.000 0.499 66 K N 0.286 120.645 120.400 -0.067 0.000 3.274 66 K HA -0.128 4.195 4.320 0.005 0.000 0.300 66 K C -0.367 176.200 176.600 -0.054 0.000 1.230 66 K CA 0.567 56.804 56.287 -0.082 0.000 0.884 66 K CB -2.160 30.335 32.500 -0.009 0.000 1.242 66 K HN 0.546 nan 8.250 nan 0.000 0.467 67 I N 0.591 121.136 120.570 -0.042 0.000 2.396 67 I HA 0.164 4.337 4.170 0.005 0.000 0.292 67 I C 0.490 176.634 176.117 0.044 0.000 0.999 67 I CA -0.518 60.842 61.300 0.100 0.000 1.310 67 I CB 0.489 38.511 38.000 0.038 0.000 1.404 67 I HN -0.001 nan 8.210 nan 0.000 0.496 68 W N 6.075 127.550 121.300 0.292 0.000 2.316 68 W HA 0.216 4.879 4.660 0.005 0.000 0.311 68 W C 0.436 177.077 176.519 0.203 0.000 1.217 68 W CA -0.165 57.284 57.345 0.174 0.000 1.199 68 W CB 0.649 30.129 29.460 0.032 0.000 1.202 68 W HN 0.512 nan 8.180 nan 0.000 0.528 69 N N 1.732 120.616 118.700 0.307 0.000 2.643 69 N HA 0.778 5.521 4.740 0.005 0.000 0.305 69 N C 0.654 176.286 175.510 0.202 0.000 1.283 69 N CA 0.096 53.273 53.050 0.212 0.000 0.946 69 N CB -0.174 38.380 38.487 0.112 0.000 1.149 69 N HN 0.678 nan 8.380 nan 0.000 0.600 70 G N -0.816 108.055 108.800 0.117 0.000 2.641 70 G HA2 -0.312 3.651 3.960 0.005 0.000 0.254 70 G HA3 -0.312 3.651 3.960 0.005 0.000 0.254 70 G C 0.625 175.545 174.900 0.034 0.000 1.315 70 G CA 0.547 45.682 45.100 0.059 0.000 0.907 70 G HN 0.668 nan 8.290 nan 0.000 0.572 71 M N -0.657 118.926 119.600 -0.028 0.000 2.175 71 M HA -0.075 4.408 4.480 0.005 0.000 0.264 71 M C 2.792 179.066 176.300 -0.043 0.000 1.063 71 M CA 1.813 57.081 55.300 -0.054 0.000 1.119 71 M CB -0.453 32.087 32.600 -0.100 0.000 1.377 71 M HN 0.370 nan 8.290 nan 0.000 0.415 72 V N 0.258 120.167 119.914 -0.008 0.000 2.343 72 V HA -0.211 3.912 4.120 0.005 0.000 0.247 72 V C 2.565 178.587 176.094 -0.119 0.000 1.051 72 V CA 2.235 64.475 62.300 -0.099 0.000 1.036 72 V CB -1.580 30.214 31.823 -0.048 0.000 0.654 72 V HN 0.627 nan 8.190 nan 0.000 0.451 73 G N -0.459 108.380 108.800 0.065 0.000 2.418 73 G HA2 -0.219 3.744 3.960 0.005 0.000 0.217 73 G HA3 -0.219 3.744 3.960 0.005 0.000 0.217 73 G C 1.442 176.385 174.900 0.071 0.000 1.158 73 G CA 0.648 45.826 45.100 0.130 0.000 0.771 73 G HN 0.485 nan 8.290 nan 0.000 0.545 74 E N 0.454 120.685 120.200 0.052 0.000 2.118 74 E HA -0.073 4.280 4.350 0.005 0.000 0.195 74 E C 2.644 179.218 176.600 -0.043 0.000 0.992 74 E CA 0.567 56.986 56.400 0.032 0.000 0.804 74 E CB -0.277 29.421 29.700 -0.004 0.000 0.741 74 E HN 0.478 nan 8.360 nan 0.000 0.458 75 L N -0.007 121.141 121.223 -0.125 0.000 2.068 75 L HA -0.098 4.245 4.340 0.005 0.000 0.204 75 L C 2.560 179.282 176.870 -0.248 0.000 1.076 75 L CA 0.501 55.232 54.840 -0.181 0.000 0.753 75 L CB -0.503 41.417 42.059 -0.231 0.000 0.910 75 L HN -0.046 nan 8.230 nan 0.000 0.439 76 V N -0.742 118.941 119.914 -0.385 0.000 2.332 76 V HA -0.316 3.807 4.120 0.005 0.000 0.248 76 V C 1.758 177.523 176.094 -0.547 0.000 1.055 76 V CA 1.906 63.860 62.300 -0.577 0.000 1.038 76 V CB -0.634 30.651 31.823 -0.896 0.000 0.651 76 V HN 0.407 nan 8.190 nan 0.000 0.450 77 Y N -0.168 120.107 120.300 -0.042 0.000 2.461 77 Y HA 0.428 4.981 4.550 0.005 0.000 0.277 77 Y C 1.800 177.681 175.900 -0.032 0.000 1.182 77 Y CA 0.337 58.425 58.100 -0.020 0.000 1.276 77 Y CB 0.080 38.544 38.460 0.006 0.000 1.087 77 Y HN 0.329 nan 8.280 nan 0.000 0.519 78 G N 0.444 109.249 108.800 0.009 0.000 2.153 78 G HA2 -0.306 3.657 3.960 0.005 0.000 0.252 78 G HA3 -0.306 3.657 3.960 0.005 0.000 0.252 78 G C 1.197 176.101 174.900 0.006 0.000 0.994 78 G CA 0.403 45.500 45.100 -0.006 0.000 0.698 78 G HN 0.267 nan 8.290 nan 0.000 0.521 79 K N -0.305 120.109 120.400 0.024 0.000 2.296 79 K HA 0.468 4.791 4.320 0.005 0.000 0.200 79 K C 1.217 177.810 176.600 -0.012 0.000 1.048 79 K CA 1.273 57.570 56.287 0.017 0.000 0.966 79 K CB 0.230 32.753 32.500 0.039 0.000 0.754 79 K HN 1.125 nan 8.250 nan 0.000 0.466 80 A N 0.645 123.445 122.820 -0.034 0.000 2.515 80 A HA 0.442 4.766 4.320 0.005 0.000 0.296 80 A C -0.476 177.060 177.584 -0.080 0.000 1.094 80 A CA -0.668 51.338 52.037 -0.053 0.000 0.718 80 A CB 1.242 20.208 19.000 -0.057 0.000 1.307 80 A HN -0.079 nan 8.150 nan 0.000 0.408 81 D N -0.142 120.201 120.400 -0.095 0.000 2.355 81 D HA 0.211 4.854 4.640 0.005 0.000 0.206 81 D C 0.056 176.270 176.300 -0.145 0.000 1.010 81 D CA 1.100 55.024 54.000 -0.127 0.000 0.875 81 D CB 0.834 41.541 40.800 -0.155 0.000 0.966 81 D HN 0.468 nan 8.370 nan 0.000 0.512 82 I N -0.176 120.317 120.570 -0.128 0.000 2.842 82 I HA 0.444 4.617 4.170 0.005 0.000 0.297 82 I C -2.027 174.036 176.117 -0.091 0.000 1.380 82 I CA -0.839 60.390 61.300 -0.119 0.000 1.018 82 I CB 2.154 40.076 38.000 -0.130 0.000 1.311 82 I HN -0.201 nan 8.210 nan 0.000 0.439 83 A N 7.945 130.717 122.820 -0.079 0.000 2.287 83 A HA 0.803 5.126 4.320 0.005 0.000 0.317 83 A C -1.059 176.513 177.584 -0.020 0.000 1.220 83 A CA -0.424 51.578 52.037 -0.059 0.000 0.835 83 A CB 0.689 19.652 19.000 -0.061 0.000 1.180 83 A HN 0.574 nan 8.150 nan 0.000 0.500 84 I N 2.520 123.066 120.570 -0.040 0.000 2.466 84 I HA 0.603 4.776 4.170 0.005 0.000 0.279 84 I C 0.189 176.278 176.117 -0.047 0.000 1.033 84 I CA 0.067 61.338 61.300 -0.049 0.000 1.123 84 I CB 1.292 39.230 38.000 -0.103 0.000 1.237 84 I HN 0.816 nan 8.210 nan 0.000 0.460 85 A N 7.596 130.422 122.820 0.010 0.000 2.536 85 A HA 0.735 5.058 4.320 0.005 0.000 0.293 85 A C -2.833 174.686 177.584 -0.107 0.000 1.119 85 A CA -0.901 51.107 52.037 -0.049 0.000 0.654 85 A CB 1.334 20.288 19.000 -0.076 0.000 1.291 85 A HN 0.337 nan 8.150 nan 0.000 0.439 86 P HA 0.313 nan 4.420 nan 0.000 0.230 86 P C -0.933 175.809 177.300 -0.929 0.000 1.791 86 P CA 0.178 62.484 63.100 -1.324 0.000 1.020 86 P CB -0.312 30.363 31.700 -1.708 0.000 1.977 87 L N 2.440 123.449 121.223 -0.356 0.000 2.265 87 L HA 0.362 4.705 4.340 0.005 0.000 0.289 87 L C 0.024 176.948 176.870 0.089 0.000 1.033 87 L CA 0.028 54.895 54.840 0.045 0.000 0.814 87 L CB 0.975 43.184 42.059 0.251 0.000 1.203 87 L HN -0.033 nan 8.230 nan 0.000 0.423 88 T N 6.271 120.879 114.554 0.091 0.000 2.870 88 T HA 0.335 4.688 4.350 0.005 0.000 0.300 88 T C 0.532 175.125 174.700 -0.180 0.000 0.989 88 T CA 0.050 62.172 62.100 0.037 0.000 1.139 88 T CB 0.137 69.009 68.868 0.006 0.000 0.920 88 T HN 0.419 nan 8.240 nan 0.000 0.537 89 I N 4.402 124.703 120.570 -0.449 0.000 2.436 89 I HA 0.203 4.376 4.170 0.005 0.000 0.289 89 I C 1.103 176.992 176.117 -0.380 0.000 1.083 89 I CA -0.067 60.705 61.300 -0.880 0.000 1.372 89 I CB 0.180 37.683 38.000 -0.829 0.000 1.408 89 I HN 0.719 nan 8.210 nan 0.000 0.516 90 T N 2.849 117.286 114.554 -0.195 0.000 2.906 90 T HA 0.358 4.711 4.350 0.005 0.000 0.295 90 T C 0.684 175.412 174.700 0.046 0.000 1.075 90 T CA -0.883 61.198 62.100 -0.031 0.000 1.005 90 T CB 1.893 70.790 68.868 0.047 0.000 1.136 90 T HN 0.497 nan 8.240 nan 0.000 0.498 91 L N 2.064 123.312 121.223 0.041 0.000 1.989 91 L HA -0.072 4.271 4.340 0.005 0.000 0.211 91 L C 2.713 179.649 176.870 0.110 0.000 1.071 91 L CA 2.371 57.248 54.840 0.061 0.000 0.749 91 L CB -0.554 41.529 42.059 0.039 0.000 0.890 91 L HN 0.772 nan 8.230 nan 0.000 0.431 92 V N -2.440 117.561 119.914 0.145 0.000 2.490 92 V HA -0.245 3.878 4.120 0.005 0.000 0.250 92 V C 2.484 178.733 176.094 0.259 0.000 1.061 92 V CA 1.844 64.286 62.300 0.236 0.000 1.064 92 V CB -1.027 30.971 31.823 0.291 0.000 0.670 92 V HN 0.453 nan 8.190 nan 0.000 0.461 93 R N 0.338 120.972 120.500 0.224 0.000 2.090 93 R HA -0.074 4.269 4.340 0.005 0.000 0.228 93 R C 2.410 178.740 176.300 0.050 0.000 1.110 93 R CA 1.452 57.605 56.100 0.087 0.000 0.973 93 R CB -0.387 30.103 30.300 0.316 0.000 0.869 93 R HN 0.599 nan 8.270 nan 0.000 0.440 94 E N 1.508 121.848 120.200 0.233 0.000 2.160 94 E HA -0.198 4.155 4.350 0.005 0.000 0.195 94 E C 1.294 177.909 176.600 0.025 0.000 0.991 94 E CA 1.453 57.972 56.400 0.198 0.000 0.810 94 E CB 0.063 29.877 29.700 0.190 0.000 0.742 94 E HN 0.340 nan 8.360 nan 0.000 0.466 95 E N -0.703 119.503 120.200 0.010 0.000 2.268 95 E HA -0.108 4.245 4.350 0.005 0.000 0.195 95 E C 1.827 178.366 176.600 -0.103 0.000 0.995 95 E CA 1.271 57.662 56.400 -0.016 0.000 0.836 95 E CB 0.214 29.939 29.700 0.043 0.000 0.763 95 E HN 0.402 nan 8.360 nan 0.000 0.491 96 V N -1.470 118.299 119.914 -0.242 0.000 3.635 96 V HA 0.269 4.392 4.120 0.005 0.000 0.266 96 V C 0.721 176.558 176.094 -0.428 0.000 1.316 96 V CA -0.255 61.808 62.300 -0.394 0.000 1.060 96 V CB -0.316 31.057 31.823 -0.749 0.000 0.820 96 V HN 0.132 nan 8.190 nan 0.000 0.447 97 I N -2.983 117.338 120.570 -0.416 0.000 3.095 97 I HA 0.726 4.899 4.170 0.005 0.000 0.310 97 I C -1.557 174.326 176.117 -0.390 0.000 1.196 97 I CA -0.852 60.185 61.300 -0.439 0.000 0.985 97 I CB 2.134 39.783 38.000 -0.586 0.000 1.250 97 I HN -0.201 nan 8.210 nan 0.000 0.446 98 D N 2.079 122.273 120.400 -0.343 0.000 2.225 98 D HA 0.555 5.198 4.640 0.005 0.000 0.249 98 D C -1.329 174.799 176.300 -0.287 0.000 1.052 98 D CA 0.384 54.256 54.000 -0.213 0.000 0.909 98 D CB 1.742 42.468 40.800 -0.123 0.000 1.186 98 D HN 0.367 nan 8.370 nan 0.000 0.431 99 F N 0.295 120.226 119.950 -0.032 0.000 2.551 99 F HA 0.218 4.748 4.527 0.005 0.000 0.316 99 F C 0.965 176.772 175.800 0.011 0.000 1.089 99 F CA -0.872 57.124 58.000 -0.006 0.000 0.915 99 F CB 1.661 40.656 39.000 -0.008 0.000 1.186 99 F HN 0.189 nan 8.300 nan 0.000 0.456 100 S N 2.463 118.333 115.700 0.284 0.000 2.634 100 S HA 0.410 4.883 4.470 0.005 0.000 0.261 100 S C -0.107 174.582 174.600 0.148 0.000 1.271 100 S CA -1.033 57.275 58.200 0.179 0.000 0.985 100 S CB 0.756 64.068 63.200 0.188 0.000 0.968 100 S HN 0.391 nan 8.310 nan 0.000 0.568 101 K N 1.084 121.541 120.400 0.094 0.000 2.230 101 K HA 0.322 4.645 4.320 0.005 0.000 0.253 101 K C -2.571 174.057 176.600 0.047 0.000 1.008 101 K CA -1.879 54.434 56.287 0.043 0.000 0.910 101 K CB -0.704 31.814 32.500 0.029 0.000 0.994 101 K HN 0.454 nan 8.250 nan 0.000 0.495 102 P HA -0.021 nan 4.420 nan 0.000 0.265 102 P C 0.109 177.401 177.300 -0.014 0.000 1.193 102 P CA 0.163 63.193 63.100 -0.117 0.000 0.765 102 P CB 0.068 31.654 31.700 -0.189 0.000 0.823 103 F N 1.192 121.186 119.950 0.074 0.000 2.721 103 F HA 0.506 5.036 4.527 0.004 0.000 0.301 103 F C 0.394 176.267 175.800 0.123 0.000 1.096 103 F CA -0.260 57.804 58.000 0.107 0.000 1.308 103 F CB 0.133 39.228 39.000 0.160 0.000 1.086 103 F HN 0.122 nan 8.300 nan 0.000 0.587 104 M N 0.614 120.038 119.600 -0.295 0.000 2.365 104 M HA 0.499 4.982 4.480 0.005 0.000 0.288 104 M C -1.671 174.375 176.300 -0.422 0.000 1.152 104 M CA -0.270 54.890 55.300 -0.234 0.000 0.948 104 M CB 2.044 34.571 32.600 -0.122 0.000 1.729 104 M HN -0.115 nan 8.290 nan 0.000 0.487 105 S N 5.118 120.625 115.700 -0.322 0.000 2.565 105 S HA 0.914 5.387 4.470 0.005 0.000 0.290 105 S C -1.037 173.334 174.600 -0.382 0.000 1.150 105 S CA -0.769 57.228 58.200 -0.338 0.000 1.058 105 S CB 1.483 64.555 63.200 -0.214 0.000 1.032 105 S HN 0.608 nan 8.310 nan 0.000 0.510 106 L N -0.511 120.468 121.223 -0.406 0.000 2.892 106 L HA 1.017 5.360 4.340 0.005 0.000 0.269 106 L C -0.555 176.133 176.870 -0.304 0.000 1.058 106 L CA -0.725 53.902 54.840 -0.355 0.000 0.923 106 L CB 0.946 42.717 42.059 -0.481 0.000 1.518 106 L HN 0.782 nan 8.230 nan 0.000 0.402 107 G N 0.018 108.666 108.800 -0.254 0.000 2.698 107 G HA2 0.609 4.572 3.960 0.005 0.000 0.293 107 G HA3 0.609 4.572 3.960 0.005 0.000 0.293 107 G C -1.270 173.468 174.900 -0.270 0.000 1.437 107 G CA -0.807 44.128 45.100 -0.274 0.000 0.852 107 G HN 0.669 nan 8.290 nan 0.000 0.499 108 I N 1.598 121.938 120.570 -0.382 0.000 2.648 108 I HA 0.327 4.500 4.170 0.005 0.000 0.284 108 I C 0.905 176.882 176.117 -0.232 0.000 1.153 108 I CA 0.495 61.587 61.300 -0.345 0.000 1.426 108 I CB 1.114 38.773 38.000 -0.570 0.000 1.381 108 I HN 0.610 nan 8.210 nan 0.000 0.571 109 S N 6.125 121.738 115.700 -0.146 0.000 2.651 109 S HA 0.691 5.165 4.470 0.005 0.000 0.279 109 S C -0.796 173.762 174.600 -0.070 0.000 1.148 109 S CA -0.996 57.151 58.200 -0.089 0.000 0.837 109 S CB 1.625 64.789 63.200 -0.059 0.000 1.138 109 S HN 0.388 nan 8.310 nan 0.000 0.478 110 I N 1.705 122.248 120.570 -0.045 0.000 2.336 110 I HA 0.402 4.575 4.170 0.005 0.000 0.292 110 I C -0.189 175.919 176.117 -0.014 0.000 0.991 110 I CA -0.472 60.802 61.300 -0.044 0.000 1.227 110 I CB 1.605 39.576 38.000 -0.049 0.000 1.366 110 I HN 0.647 nan 8.210 nan 0.000 0.466 111 M N 8.676 128.279 119.600 0.006 0.000 2.205 111 M HA 0.627 5.110 4.480 0.005 0.000 0.344 111 M C -1.126 175.215 176.300 0.068 0.000 1.085 111 M CA -0.501 54.840 55.300 0.067 0.000 1.001 111 M CB 1.248 33.940 32.600 0.153 0.000 1.626 111 M HN 0.630 nan 8.290 nan 0.000 0.442 112 I N 1.079 121.682 120.570 0.055 0.000 3.002 112 I HA 0.659 4.832 4.170 0.005 0.000 0.310 112 I C -1.106 175.047 176.117 0.060 0.000 1.087 112 I CA -1.207 60.121 61.300 0.047 0.000 1.017 112 I CB 1.869 39.879 38.000 0.017 0.000 1.226 112 I HN 0.612 nan 8.210 nan 0.000 0.443 113 K N 2.927 123.364 120.400 0.062 0.000 2.276 113 K HA 0.276 4.599 4.320 0.005 0.000 0.283 113 K C -0.486 176.138 176.600 0.039 0.000 1.044 113 K CA -0.145 56.176 56.287 0.057 0.000 0.944 113 K CB 0.754 33.292 32.500 0.062 0.000 1.012 113 K HN 0.559 nan 8.250 nan 0.000 0.472 114 K N 2.395 122.815 120.400 0.034 0.000 2.550 114 K HA -0.008 4.315 4.320 0.005 0.000 0.280 114 K C 0.792 177.405 176.600 0.021 0.000 0.987 114 K CA 1.394 57.696 56.287 0.025 0.000 1.048 114 K CB 0.083 32.596 32.500 0.022 0.000 0.879 114 K HN 0.937 nan 8.250 nan 0.000 0.491 115 G N 2.076 110.886 108.800 0.016 0.000 2.213 115 G HA2 -0.248 3.716 3.960 0.005 0.000 0.236 115 G HA3 -0.248 3.716 3.960 0.005 0.000 0.236 115 G C 0.203 175.110 174.900 0.012 0.000 0.991 115 G CA 0.044 45.152 45.100 0.013 0.000 0.629 115 G HN 0.584 nan 8.290 nan 0.000 0.517 116 T N 4.064 118.626 114.554 0.013 0.000 2.853 116 T HA 0.444 4.797 4.350 0.005 0.000 0.298 116 T C -1.498 173.200 174.700 -0.002 0.000 0.978 116 T CA 0.196 62.301 62.100 0.009 0.000 1.152 116 T CB 1.587 70.462 68.868 0.011 0.000 0.914 116 T HN 0.223 nan 8.240 nan 0.000 0.539 117 P HA 0.265 nan 4.420 nan 0.000 0.226 117 P C -0.886 176.398 177.300 -0.026 0.000 1.783 117 P CA -0.059 63.033 63.100 -0.012 0.000 0.980 117 P CB -0.249 31.446 31.700 -0.009 0.000 1.967 118 I N 1.161 121.713 120.570 -0.031 0.000 2.569 118 I HA 0.238 4.411 4.170 0.005 0.000 0.290 118 I C 0.865 176.958 176.117 -0.040 0.000 1.088 118 I CA -0.616 60.654 61.300 -0.050 0.000 1.047 118 I CB 2.505 40.461 38.000 -0.073 0.000 1.237 118 I HN 0.069 nan 8.210 nan 0.000 0.421 119 E N 2.649 122.824 120.200 -0.042 0.000 2.606 119 E HA 0.146 4.499 4.350 0.005 0.000 0.224 119 E C -0.102 176.481 176.600 -0.028 0.000 0.930 119 E CA 0.056 56.438 56.400 -0.029 0.000 1.125 119 E CB 1.260 30.948 29.700 -0.021 0.000 1.123 119 E HN 0.695 nan 8.360 nan 0.000 0.522 120 S N -1.260 114.415 115.700 -0.041 0.000 2.611 120 S HA 0.570 5.043 4.470 0.005 0.000 0.268 120 S C 0.593 175.166 174.600 -0.045 0.000 1.156 120 S CA -0.323 57.861 58.200 -0.025 0.000 0.817 120 S CB 1.228 64.422 63.200 -0.011 0.000 1.122 120 S HN -0.031 nan 8.310 nan 0.000 0.466 121 A N 0.623 123.452 122.820 0.015 0.000 1.933 121 A HA -0.017 4.306 4.320 0.005 0.000 0.218 121 A C 1.926 179.498 177.584 -0.020 0.000 1.175 121 A CA 1.892 53.950 52.037 0.034 0.000 0.628 121 A CB -1.176 17.997 19.000 0.289 0.000 0.814 121 A HN 0.975 nan 8.150 nan 0.000 0.444 122 E N -0.146 120.052 120.200 -0.003 0.000 2.110 122 E HA -0.249 4.104 4.350 0.005 0.000 0.193 122 E C 1.253 177.810 176.600 -0.072 0.000 0.988 122 E CA 1.398 57.776 56.400 -0.036 0.000 0.804 122 E CB -0.129 29.551 29.700 -0.033 0.000 0.745 122 E HN 0.518 nan 8.360 nan 0.000 0.458 123 D N 0.405 120.755 120.400 -0.082 0.000 2.123 123 D HA -0.165 4.478 4.640 0.005 0.000 0.196 123 D C 2.060 178.261 176.300 -0.165 0.000 0.992 123 D CA 0.924 54.864 54.000 -0.099 0.000 0.833 123 D CB -0.197 40.551 40.800 -0.088 0.000 0.954 123 D HN 0.257 nan 8.370 nan 0.000 0.455 124 L N 0.812 121.869 121.223 -0.278 0.000 2.056 124 L HA -0.164 4.179 4.340 0.005 0.000 0.207 124 L C 2.553 179.144 176.870 -0.466 0.000 1.078 124 L CA 1.363 55.881 54.840 -0.537 0.000 0.749 124 L CB -0.589 40.846 42.059 -1.039 0.000 0.901 124 L HN 0.073 nan 8.230 nan 0.000 0.433 125 S N -0.118 115.406 115.700 -0.293 0.000 2.419 125 S HA -0.213 4.260 4.470 0.005 0.000 0.235 125 S C 1.726 176.305 174.600 -0.034 0.000 1.019 125 S CA 1.071 59.224 58.200 -0.078 0.000 0.982 125 S CB -0.365 62.841 63.200 0.009 0.000 0.789 125 S HN 0.423 nan 8.310 nan 0.000 0.490 126 K N 0.999 121.362 120.400 -0.062 0.000 2.444 126 K HA 0.140 4.463 4.320 0.005 0.000 0.193 126 K C 0.435 177.019 176.600 -0.027 0.000 1.024 126 K CA 0.113 56.382 56.287 -0.031 0.000 1.077 126 K CB 0.089 32.569 32.500 -0.033 0.000 0.833 126 K HN 0.751 nan 8.250 nan 0.000 0.517 127 Q N -1.808 117.965 119.800 -0.045 0.000 2.626 127 Q HA 0.277 4.620 4.340 0.005 0.000 0.300 127 Q C 0.211 176.193 176.000 -0.030 0.000 0.988 127 Q CA -0.878 54.909 55.803 -0.026 0.000 0.761 127 Q CB 1.129 29.847 28.738 -0.033 0.000 1.494 127 Q HN -0.031 nan 8.270 nan 0.000 0.439 128 T N -4.603 109.958 114.554 0.011 0.000 3.046 128 T HA 0.147 4.500 4.350 0.005 0.000 0.270 128 T C 1.052 175.799 174.700 0.078 0.000 0.920 128 T CA 0.485 62.617 62.100 0.054 0.000 0.874 128 T CB 0.090 69.042 68.868 0.140 0.000 1.214 128 T HN 0.527 nan 8.240 nan 0.000 0.536 129 E N 2.256 122.486 120.200 0.050 0.000 2.085 129 E HA 0.020 4.373 4.350 0.005 0.000 0.194 129 E C 0.281 176.921 176.600 0.065 0.000 0.994 129 E CA 0.957 57.388 56.400 0.051 0.000 0.801 129 E CB -0.446 29.273 29.700 0.032 0.000 0.743 129 E HN 0.725 nan 8.360 nan 0.000 0.453 130 I N 1.532 122.137 120.570 0.059 0.000 2.291 130 I HA 0.303 4.477 4.170 0.005 0.000 0.290 130 I C 0.071 176.267 176.117 0.131 0.000 1.050 130 I CA -0.727 60.618 61.300 0.075 0.000 1.245 130 I CB 1.101 39.118 38.000 0.029 0.000 1.405 130 I HN 0.098 nan 8.210 nan 0.000 0.478 131 A N 7.179 130.103 122.820 0.173 0.000 2.366 131 A HA 0.572 4.895 4.320 0.005 0.000 0.249 131 A C -0.824 176.833 177.584 0.122 0.000 1.084 131 A CA 0.139 52.307 52.037 0.218 0.000 0.794 131 A CB 0.291 19.467 19.000 0.293 0.000 1.034 131 A HN 0.707 nan 8.150 nan 0.000 0.491 132 Y N -1.922 118.356 120.300 -0.037 0.000 2.519 132 Y HA 0.724 5.277 4.550 0.005 0.000 0.336 132 Y C -0.054 175.780 175.900 -0.110 0.000 1.089 132 Y CA -0.530 57.387 58.100 -0.305 0.000 1.025 132 Y CB 0.716 39.005 38.460 -0.284 0.000 1.318 132 Y HN 1.113 nan 8.280 nan 0.000 0.452 133 G N 0.403 109.163 108.800 -0.066 0.000 2.682 133 G HA2 0.675 4.638 3.960 0.005 0.000 0.303 133 G HA3 0.675 4.638 3.960 0.005 0.000 0.303 133 G C -1.241 173.792 174.900 0.221 0.000 1.341 133 G CA -0.407 44.677 45.100 -0.027 0.000 0.784 133 G HN 1.206 nan 8.290 nan 0.000 0.497 134 T N -2.413 112.340 114.554 0.333 0.000 2.716 134 T HA 0.707 5.061 4.350 0.005 0.000 0.286 134 T C 0.063 175.152 174.700 0.650 0.000 1.052 134 T CA -0.757 61.644 62.100 0.502 0.000 1.024 134 T CB 0.940 70.096 68.868 0.481 0.000 1.349 134 T HN 0.482 nan 8.240 nan 0.000 0.525 135 L N 1.627 123.179 121.223 0.549 0.000 2.479 135 L HA 0.208 4.552 4.340 0.005 0.000 0.270 135 L C 1.252 178.363 176.870 0.402 0.000 1.236 135 L CA -0.145 54.955 54.840 0.434 0.000 0.823 135 L CB 0.284 42.534 42.059 0.318 0.000 1.098 135 L HN 0.952 nan 8.230 nan 0.000 0.500 136 D N -1.443 119.119 120.400 0.270 0.000 2.328 136 D HA 0.046 4.689 4.640 0.005 0.000 0.221 136 D C 0.189 176.526 176.300 0.061 0.000 1.072 136 D CA 0.026 54.085 54.000 0.099 0.000 0.850 136 D CB 0.491 41.320 40.800 0.048 0.000 0.922 136 D HN 0.251 nan 8.370 nan 0.000 0.516 137 S N -1.473 114.304 115.700 0.129 0.000 2.537 137 S HA 0.643 5.116 4.470 0.005 0.000 0.271 137 S C -0.528 174.158 174.600 0.142 0.000 1.148 137 S CA 0.052 58.322 58.200 0.117 0.000 0.868 137 S CB 1.150 64.425 63.200 0.125 0.000 1.115 137 S HN 0.817 nan 8.310 nan 0.000 0.461 138 G N 1.654 110.527 108.800 0.122 0.000 2.479 138 G HA2 0.010 3.973 3.960 0.005 0.000 0.686 138 G HA3 0.010 3.973 3.960 0.005 0.000 0.686 138 G C 0.620 175.552 174.900 0.053 0.000 1.295 138 G CA 0.471 45.621 45.100 0.084 0.000 0.922 138 G HN 1.777 nan 8.290 nan 0.000 0.582 139 S N -1.365 114.339 115.700 0.006 0.000 2.419 139 S HA -0.098 4.375 4.470 0.005 0.000 0.233 139 S C 2.193 176.807 174.600 0.024 0.000 1.016 139 S CA 2.605 60.812 58.200 0.010 0.000 0.974 139 S CB -0.461 62.727 63.200 -0.019 0.000 0.786 139 S HN 1.138 nan 8.310 nan 0.000 0.492 140 T N 2.179 116.751 114.554 0.029 0.000 2.737 140 T HA -0.033 4.320 4.350 0.005 0.000 0.265 140 T C 1.771 176.633 174.700 0.271 0.000 1.038 140 T CA 1.563 63.714 62.100 0.084 0.000 1.144 140 T CB -0.297 68.621 68.868 0.084 0.000 0.866 140 T HN 0.567 nan 8.240 nan 0.000 0.434 141 K N 0.825 121.385 120.400 0.266 0.000 2.057 141 K HA -0.158 4.165 4.320 0.005 0.000 0.207 141 K C 2.326 178.984 176.600 0.096 0.000 1.049 141 K CA 1.515 58.000 56.287 0.329 0.000 0.931 141 K CB -0.084 32.573 32.500 0.262 0.000 0.714 141 K HN 0.128 nan 8.250 nan 0.000 0.440 142 E N 0.196 120.405 120.200 0.016 0.000 2.153 142 E HA -0.193 4.160 4.350 0.005 0.000 0.194 142 E C 1.612 178.127 176.600 -0.142 0.000 0.988 142 E CA 1.094 57.433 56.400 -0.102 0.000 0.811 142 E CB -0.344 29.332 29.700 -0.038 0.000 0.746 142 E HN 0.386 nan 8.360 nan 0.000 0.466 143 F N -0.380 119.431 119.950 -0.232 0.000 2.095 143 F HA -0.187 4.344 4.527 0.006 0.000 0.298 143 F C 1.573 177.110 175.800 -0.439 0.000 1.104 143 F CA 1.581 59.356 58.000 -0.375 0.000 1.232 143 F CB -0.366 38.305 39.000 -0.549 0.000 0.987 143 F HN 0.050 nan 8.300 nan 0.000 0.475 144 F N 0.342 120.229 119.950 -0.104 0.000 2.163 144 F HA -0.018 4.512 4.527 0.005 0.000 0.297 144 F C 2.703 178.137 175.800 -0.609 0.000 1.094 144 F CA 1.586 59.498 58.000 -0.146 0.000 1.290 144 F CB -0.963 38.209 39.000 0.287 0.000 1.017 144 F HN -0.152 nan 8.300 nan 0.000 0.483 145 R N 0.326 120.213 120.500 -1.021 0.000 2.105 145 R HA -0.117 4.226 4.340 0.005 0.000 0.239 145 R C 1.856 177.735 176.300 -0.703 0.000 1.135 145 R CA 1.244 56.364 56.100 -1.633 0.000 0.967 145 R CB 0.029 29.569 30.300 -1.266 0.000 0.861 145 R HN 0.054 nan 8.270 nan 0.000 0.442 146 R N -0.021 120.201 120.500 -0.463 0.000 2.312 146 R HA 0.138 4.481 4.340 0.005 0.000 0.205 146 R C 0.545 176.685 176.300 -0.267 0.000 0.904 146 R CA 0.050 55.976 56.100 -0.290 0.000 1.052 146 R CB 0.167 30.332 30.300 -0.225 0.000 1.014 146 R HN 0.018 nan 8.270 nan 0.000 0.503 147 S N 1.130 116.618 115.700 -0.352 0.000 2.562 147 S HA 0.069 4.542 4.470 0.005 0.000 0.281 147 S C 0.852 175.387 174.600 -0.108 0.000 1.333 147 S CA 0.111 58.128 58.200 -0.305 0.000 1.052 147 S CB 0.675 63.632 63.200 -0.404 0.000 0.884 147 S HN 0.139 nan 8.310 nan 0.000 0.506 148 K N 3.417 123.769 120.400 -0.080 0.000 2.387 148 K HA 0.299 4.622 4.320 0.005 0.000 0.203 148 K C -0.321 176.270 176.600 -0.015 0.000 1.030 148 K CA -0.020 56.250 56.287 -0.028 0.000 1.099 148 K CB 0.283 32.765 32.500 -0.031 0.000 0.863 148 K HN 0.587 nan 8.250 nan 0.000 0.529 149 I N 1.390 121.953 120.570 -0.012 0.000 2.416 149 I HA 0.020 4.193 4.170 0.005 0.000 0.288 149 I C 1.574 177.645 176.117 -0.075 0.000 1.051 149 I CA -0.313 60.955 61.300 -0.054 0.000 1.375 149 I CB 1.468 39.430 38.000 -0.063 0.000 1.407 149 I HN 0.113 nan 8.210 nan 0.000 0.516 150 A N 6.460 129.230 122.820 -0.082 0.000 1.881 150 A HA -0.194 4.129 4.320 0.005 0.000 0.219 150 A C 2.162 179.716 177.584 -0.050 0.000 1.215 150 A CA 2.298 54.306 52.037 -0.049 0.000 0.648 150 A CB -0.829 18.140 19.000 -0.052 0.000 0.832 150 A HN 0.616 nan 8.150 nan 0.000 0.455 151 V N -1.091 118.712 119.914 -0.185 0.000 2.287 151 V HA -0.259 3.864 4.120 0.005 0.000 0.248 151 V C 2.379 178.510 176.094 0.062 0.000 1.053 151 V CA 2.278 64.484 62.300 -0.156 0.000 1.027 151 V CB -1.058 30.555 31.823 -0.351 0.000 0.646 151 V HN 0.562 nan 8.190 nan 0.000 0.447 152 F N 0.594 120.666 119.950 0.203 0.000 2.259 152 F HA -0.053 4.477 4.527 0.005 0.000 0.298 152 F C 2.187 178.205 175.800 0.364 0.000 1.088 152 F CA 1.199 59.405 58.000 0.343 0.000 1.358 152 F CB -1.028 38.057 39.000 0.142 0.000 1.040 152 F HN 0.288 nan 8.300 nan 0.000 0.505 153 D N 0.377 120.989 120.400 0.354 0.000 2.144 153 D HA -0.171 4.472 4.640 0.005 0.000 0.200 153 D C 2.213 178.722 176.300 0.348 0.000 0.978 153 D CA 1.143 55.338 54.000 0.325 0.000 0.833 153 D CB -0.060 40.850 40.800 0.184 0.000 0.961 153 D HN 0.181 nan 8.370 nan 0.000 0.470 154 K N -0.453 120.109 120.400 0.269 0.000 2.057 154 K HA -0.122 4.201 4.320 0.005 0.000 0.206 154 K C 2.128 178.921 176.600 0.321 0.000 1.050 154 K CA 1.043 57.471 56.287 0.235 0.000 0.935 154 K CB -0.077 32.519 32.500 0.161 0.000 0.715 154 K HN 0.182 nan 8.250 nan 0.000 0.439 155 M N -0.327 119.521 119.600 0.414 0.000 2.159 155 M HA -0.198 4.285 4.480 0.005 0.000 0.263 155 M C 2.057 178.630 176.300 0.454 0.000 1.063 155 M CA 1.573 57.169 55.300 0.493 0.000 1.110 155 M CB -0.414 32.510 32.600 0.539 0.000 1.374 155 M HN 0.426 nan 8.290 nan 0.000 0.411 156 W N 0.868 122.353 121.300 0.308 0.000 2.381 156 W HA -0.181 4.482 4.660 0.005 0.000 0.301 156 W C 1.694 178.314 176.519 0.169 0.000 1.205 156 W CA 1.606 59.102 57.345 0.251 0.000 1.285 156 W CB -0.257 29.377 29.460 0.290 0.000 1.133 156 W HN 0.132 nan 8.180 nan 0.000 0.521 157 T N 0.325 114.947 114.554 0.115 0.000 2.788 157 T HA -0.297 4.056 4.350 0.005 0.000 0.268 157 T C 1.307 175.932 174.700 -0.125 0.000 1.044 157 T CA 1.914 63.976 62.100 -0.063 0.000 1.139 157 T CB -0.762 68.149 68.868 0.072 0.000 0.867 157 T HN 0.390 nan 8.240 nan 0.000 0.454 158 Y N 1.469 121.711 120.300 -0.096 0.000 2.163 158 Y HA -0.073 4.480 4.550 0.005 0.000 0.288 158 Y C 2.223 177.937 175.900 -0.310 0.000 1.136 158 Y CA 1.282 59.285 58.100 -0.162 0.000 1.147 158 Y CB -0.420 37.973 38.460 -0.112 0.000 0.987 158 Y HN 0.110 nan 8.280 nan 0.000 0.509 159 M N 0.116 119.400 119.600 -0.526 0.000 2.117 159 M HA -0.215 4.269 4.480 0.005 0.000 0.262 159 M C 2.233 178.166 176.300 -0.612 0.000 1.065 159 M CA 1.871 56.744 55.300 -0.711 0.000 1.114 159 M CB -0.335 32.017 32.600 -0.414 0.000 1.361 159 M HN 0.206 nan 8.290 nan 0.000 0.408 160 R N -0.064 120.077 120.500 -0.599 0.000 2.120 160 R HA -0.084 4.259 4.340 0.005 0.000 0.234 160 R C 2.227 178.341 176.300 -0.310 0.000 1.123 160 R CA 1.777 57.615 56.100 -0.435 0.000 0.975 160 R CB -0.423 29.532 30.300 -0.575 0.000 0.866 160 R HN 0.459 nan 8.270 nan 0.000 0.446 161 S N -0.310 115.168 115.700 -0.370 0.000 2.535 161 S HA 0.257 4.730 4.470 0.005 0.000 0.214 161 S C 0.757 175.156 174.600 -0.334 0.000 0.980 161 S CA -0.298 57.732 58.200 -0.284 0.000 0.907 161 S CB 0.507 63.578 63.200 -0.214 0.000 0.790 161 S HN 0.233 nan 8.310 nan 0.000 0.510 162 A N 1.567 124.061 122.820 -0.543 0.000 2.407 162 A HA 0.544 4.867 4.320 0.005 0.000 0.248 162 A C 0.086 177.497 177.584 -0.288 0.000 1.082 162 A CA -0.295 51.423 52.037 -0.531 0.000 0.785 162 A CB 0.250 18.674 19.000 -0.960 0.000 1.020 162 A HN 0.564 nan 8.150 nan 0.000 0.489 163 E N 1.689 121.781 120.200 -0.179 0.000 2.256 163 E HA 0.454 4.807 4.350 0.005 0.000 0.268 163 E C -2.425 174.135 176.600 -0.067 0.000 0.877 163 E CA -1.570 54.767 56.400 -0.106 0.000 0.757 163 E CB 1.154 30.808 29.700 -0.077 0.000 1.183 163 E HN 0.622 nan 8.360 nan 0.000 0.418 164 P HA 0.033 nan 4.420 nan 0.000 0.274 164 P C -0.382 176.869 177.300 -0.082 0.000 1.260 164 P CA -0.592 62.472 63.100 -0.059 0.000 0.793 164 P CB 0.477 32.147 31.700 -0.049 0.000 1.048 165 S N -0.192 115.473 115.700 -0.058 0.000 2.563 165 S HA 0.016 4.489 4.470 0.005 0.000 0.294 165 S C 1.024 175.564 174.600 -0.100 0.000 1.279 165 S CA -0.281 57.892 58.200 -0.045 0.000 1.069 165 S CB -0.233 63.005 63.200 0.063 0.000 0.828 165 S HN 0.333 nan 8.310 nan 0.000 0.497 166 V N 3.667 123.433 119.914 -0.247 0.000 3.649 166 V HA 0.412 4.535 4.120 0.005 0.000 0.275 166 V C 0.136 176.101 176.094 -0.215 0.000 1.281 166 V CA -0.120 62.060 62.300 -0.201 0.000 1.143 166 V CB -1.302 30.339 31.823 -0.305 0.000 0.892 166 V HN 0.618 nan 8.190 nan 0.000 0.441 167 F N 1.399 121.398 119.950 0.083 0.000 2.377 167 F HA 0.715 5.245 4.527 0.005 0.000 0.328 167 F C 0.300 176.144 175.800 0.074 0.000 1.094 167 F CA -0.708 57.367 58.000 0.125 0.000 1.093 167 F CB 1.662 40.724 39.000 0.102 0.000 1.214 167 F HN 0.035 nan 8.300 nan 0.000 0.518 168 V N 0.222 120.319 119.914 0.304 0.000 3.001 168 V HA 0.647 4.770 4.120 0.005 0.000 0.314 168 V C 0.262 176.456 176.094 0.167 0.000 1.099 168 V CA -1.051 61.333 62.300 0.140 0.000 0.989 168 V CB 1.968 33.795 31.823 0.008 0.000 1.040 168 V HN 0.703 nan 8.190 nan 0.000 0.434 169 R N 1.560 122.121 120.500 0.102 0.000 2.161 169 R HA 0.249 4.592 4.340 0.005 0.000 0.213 169 R C 0.846 177.217 176.300 0.119 0.000 1.055 169 R CA 1.589 57.752 56.100 0.106 0.000 0.996 169 R CB -0.319 30.023 30.300 0.070 0.000 0.901 169 R HN 1.136 nan 8.270 nan 0.000 0.456 170 T N -5.693 108.920 114.554 0.099 0.000 2.864 170 T HA 0.273 4.626 4.350 0.005 0.000 0.299 170 T C 0.679 175.444 174.700 0.107 0.000 1.166 170 T CA -0.425 61.745 62.100 0.116 0.000 1.007 170 T CB 1.461 70.380 68.868 0.085 0.000 1.219 170 T HN -0.088 nan 8.240 nan 0.000 0.506 171 T N 1.195 115.847 114.554 0.163 0.000 2.720 171 T HA -0.042 4.311 4.350 0.005 0.000 0.268 171 T C 2.382 177.128 174.700 0.076 0.000 1.037 171 T CA 1.812 64.030 62.100 0.197 0.000 1.144 171 T CB -0.869 68.148 68.868 0.248 0.000 0.864 171 T HN 0.854 nan 8.240 nan 0.000 0.444 172 A N 1.257 124.119 122.820 0.070 0.000 1.908 172 A HA -0.188 4.135 4.320 0.005 0.000 0.218 172 A C 2.209 179.778 177.584 -0.025 0.000 1.181 172 A CA 2.014 54.073 52.037 0.036 0.000 0.627 172 A CB -0.618 18.408 19.000 0.044 0.000 0.818 172 A HN 0.618 nan 8.150 nan 0.000 0.445 173 E N -0.739 119.433 120.200 -0.047 0.000 2.072 173 E HA -0.106 4.247 4.350 0.005 0.000 0.191 173 E C 2.120 178.596 176.600 -0.206 0.000 0.985 173 E CA 0.925 57.268 56.400 -0.096 0.000 0.801 173 E CB -0.388 29.271 29.700 -0.068 0.000 0.750 173 E HN 0.533 nan 8.360 nan 0.000 0.452 174 G N 0.541 109.120 108.800 -0.367 0.000 2.421 174 G HA2 -0.239 3.725 3.960 0.005 0.000 0.216 174 G HA3 -0.239 3.725 3.960 0.005 0.000 0.216 174 G C 1.653 176.292 174.900 -0.434 0.000 1.171 174 G CA 1.000 45.615 45.100 -0.808 0.000 0.775 174 G HN 0.222 nan 8.290 nan 0.000 0.543 175 V N 1.624 121.412 119.914 -0.211 0.000 2.295 175 V HA -0.134 3.989 4.120 0.005 0.000 0.246 175 V C 3.344 179.436 176.094 -0.004 0.000 1.049 175 V CA 2.040 64.341 62.300 0.000 0.000 1.024 175 V CB -0.945 30.915 31.823 0.061 0.000 0.648 175 V HN 0.475 nan 8.190 nan 0.000 0.447 176 A N -0.090 122.707 122.820 -0.039 0.000 1.933 176 A HA -0.271 4.052 4.320 0.005 0.000 0.218 176 A C 2.397 179.954 177.584 -0.045 0.000 1.175 176 A CA 2.145 54.163 52.037 -0.032 0.000 0.628 176 A CB -0.569 18.407 19.000 -0.041 0.000 0.814 176 A HN 0.504 nan 8.150 nan 0.000 0.444 177 R N -0.541 119.899 120.500 -0.100 0.000 2.075 177 R HA -0.075 4.269 4.340 0.005 0.000 0.232 177 R C 1.939 178.254 176.300 0.024 0.000 1.126 177 R CA 1.626 57.635 56.100 -0.151 0.000 0.963 177 R CB -0.393 29.634 30.300 -0.455 0.000 0.858 177 R HN 0.291 nan 8.270 nan 0.000 0.435 178 V N 1.112 121.124 119.914 0.164 0.000 2.295 178 V HA -0.260 3.863 4.120 0.005 0.000 0.246 178 V C 2.365 178.532 176.094 0.122 0.000 1.049 178 V CA 2.057 64.499 62.300 0.236 0.000 1.024 178 V CB -0.501 31.456 31.823 0.224 0.000 0.648 178 V HN 0.393 nan 8.190 nan 0.000 0.447 179 R N 0.007 120.552 120.500 0.074 0.000 2.120 179 R HA -0.097 4.246 4.340 0.005 0.000 0.234 179 R C 1.965 178.286 176.300 0.035 0.000 1.123 179 R CA 0.918 57.047 56.100 0.047 0.000 0.975 179 R CB -0.158 30.160 30.300 0.030 0.000 0.866 179 R HN 0.376 nan 8.270 nan 0.000 0.446 180 K N -0.349 120.065 120.400 0.023 0.000 2.374 180 K HA 0.169 4.492 4.320 0.005 0.000 0.196 180 K C 1.017 177.628 176.600 0.018 0.000 1.023 180 K CA 0.302 56.595 56.287 0.011 0.000 1.103 180 K CB 1.008 33.502 32.500 -0.010 0.000 0.848 180 K HN -0.059 nan 8.250 nan 0.000 0.528 181 S N 1.040 116.766 115.700 0.043 0.000 2.634 181 S HA 0.081 4.554 4.470 0.005 0.000 0.221 181 S C 0.030 174.668 174.600 0.064 0.000 0.952 181 S CA -0.104 58.131 58.200 0.058 0.000 0.930 181 S CB -0.081 63.186 63.200 0.110 0.000 0.780 181 S HN 0.240 nan 8.310 nan 0.000 0.498 182 K N 0.522 120.953 120.400 0.051 0.000 3.035 182 K HA -0.228 4.095 4.320 0.005 0.000 0.262 182 K C 0.830 177.460 176.600 0.050 0.000 1.024 182 K CA 0.294 56.608 56.287 0.043 0.000 0.748 182 K CB -2.218 30.302 32.500 0.033 0.000 1.247 182 K HN 0.598 nan 8.250 nan 0.000 0.482 183 G N -0.140 108.699 108.800 0.065 0.000 2.159 183 G HA2 -0.315 3.648 3.960 0.005 0.000 0.256 183 G HA3 -0.315 3.648 3.960 0.005 0.000 0.256 183 G C 0.509 175.453 174.900 0.073 0.000 0.977 183 G CA 0.514 45.651 45.100 0.062 0.000 0.652 183 G HN 0.225 nan 8.290 nan 0.000 0.531 184 K N -0.740 119.719 120.400 0.099 0.000 2.410 184 K HA 0.320 4.643 4.320 0.005 0.000 0.200 184 K C -0.261 176.458 176.600 0.198 0.000 1.023 184 K CA -0.212 56.144 56.287 0.116 0.000 1.149 184 K CB 0.354 32.911 32.500 0.095 0.000 0.859 184 K HN 0.569 nan 8.250 nan 0.000 0.514 185 Y N 0.152 120.487 120.300 0.059 0.000 2.396 185 Y HA 0.479 5.032 4.550 0.004 0.000 0.332 185 Y C -1.561 174.403 175.900 0.105 0.000 1.034 185 Y CA -1.345 56.803 58.100 0.081 0.000 1.057 185 Y CB 1.590 40.083 38.460 0.055 0.000 1.220 185 Y HN -0.015 nan 8.280 nan 0.000 0.440 186 A N 5.176 127.710 122.820 -0.476 0.000 2.342 186 A HA 0.609 4.932 4.320 0.005 0.000 0.323 186 A C -2.382 174.915 177.584 -0.477 0.000 1.125 186 A CA -0.562 51.301 52.037 -0.289 0.000 0.785 186 A CB 0.709 19.616 19.000 -0.155 0.000 1.221 186 A HN 0.668 nan 8.150 nan 0.000 0.463 187 Y N 2.505 122.641 120.300 -0.273 0.000 2.331 187 Y HA 0.604 5.156 4.550 0.004 0.000 0.338 187 Y C -0.948 174.950 175.900 -0.003 0.000 0.992 187 Y CA -1.299 56.740 58.100 -0.103 0.000 1.121 187 Y CB 1.143 39.684 38.460 0.136 0.000 1.184 187 Y HN 0.554 nan 8.280 nan 0.000 0.469 188 L N 8.257 129.321 121.223 -0.265 0.000 2.264 188 L HA 0.565 4.908 4.340 0.005 0.000 0.289 188 L C -0.585 175.987 176.870 -0.498 0.000 1.044 188 L CA -0.433 54.267 54.840 -0.233 0.000 0.807 188 L CB 0.648 42.718 42.059 0.018 0.000 1.192 188 L HN 0.697 nan 8.230 nan 0.000 0.425 189 L N -0.084 120.895 121.223 -0.407 0.000 2.600 189 L HA 0.602 4.945 4.340 0.005 0.000 0.257 189 L C -0.921 175.857 176.870 -0.152 0.000 1.048 189 L CA -1.100 53.529 54.840 -0.351 0.000 0.869 189 L CB 1.881 43.646 42.059 -0.490 0.000 1.482 189 L HN 0.352 nan 8.230 nan 0.000 0.408 190 E N 0.909 121.064 120.200 -0.075 0.000 2.376 190 E HA 0.047 4.400 4.350 0.005 0.000 0.266 190 E C 0.957 177.562 176.600 0.009 0.000 1.009 190 E CA 0.506 56.877 56.400 -0.047 0.000 0.902 190 E CB 1.292 31.004 29.700 0.020 0.000 0.972 190 E HN 0.762 nan 8.360 nan 0.000 0.439 191 S N 2.157 117.835 115.700 -0.036 0.000 2.380 191 S HA -0.292 4.181 4.470 0.005 0.000 0.229 191 S C 1.961 176.635 174.600 0.124 0.000 1.043 191 S CA 2.060 60.269 58.200 0.015 0.000 1.038 191 S CB -0.858 62.318 63.200 -0.040 0.000 0.872 191 S HN 0.728 nan 8.310 nan 0.000 0.456 192 T N -1.110 113.534 114.554 0.150 0.000 2.915 192 T HA 0.028 4.381 4.350 0.005 0.000 0.269 192 T C 1.650 176.698 174.700 0.580 0.000 1.071 192 T CA 1.296 63.606 62.100 0.350 0.000 1.132 192 T CB -0.489 68.538 68.868 0.265 0.000 0.878 192 T HN 0.343 nan 8.240 nan 0.000 0.479 193 M N 2.183 122.026 119.600 0.406 0.000 2.200 193 M HA 0.133 4.616 4.480 0.005 0.000 0.265 193 M C 1.972 178.454 176.300 0.303 0.000 1.066 193 M CA 1.150 56.663 55.300 0.354 0.000 1.127 193 M CB -0.980 31.798 32.600 0.297 0.000 1.379 193 M HN 0.151 nan 8.290 nan 0.000 0.420 194 N N 0.535 119.374 118.700 0.232 0.000 2.069 194 N HA -0.183 4.560 4.740 0.005 0.000 0.191 194 N C 1.495 177.129 175.510 0.207 0.000 1.031 194 N CA 1.919 55.077 53.050 0.180 0.000 0.852 194 N CB -0.174 38.380 38.487 0.112 0.000 1.018 194 N HN 0.577 nan 8.380 nan 0.000 0.423 195 E N -1.153 119.221 120.200 0.290 0.000 2.077 195 E HA -0.223 4.130 4.350 0.005 0.000 0.193 195 E C 1.748 178.557 176.600 0.349 0.000 0.989 195 E CA 1.040 57.660 56.400 0.367 0.000 0.800 195 E CB -0.293 29.705 29.700 0.496 0.000 0.746 195 E HN 0.494 nan 8.360 nan 0.000 0.452 196 Y N 1.574 121.942 120.300 0.113 0.000 2.145 196 Y HA -0.211 4.343 4.550 0.006 0.000 0.286 196 Y C 1.992 177.804 175.900 -0.147 0.000 1.145 196 Y CA 1.276 59.160 58.100 -0.360 0.000 1.148 196 Y CB -0.107 37.852 38.460 -0.835 0.000 0.981 196 Y HN -0.056 nan 8.280 nan 0.000 0.507 197 I N 1.002 121.478 120.570 -0.156 0.000 2.361 197 I HA -0.260 3.913 4.170 0.005 0.000 0.251 197 I C 2.361 178.401 176.117 -0.128 0.000 1.133 197 I CA 1.655 62.834 61.300 -0.202 0.000 1.413 197 I CB -1.400 36.620 38.000 0.034 0.000 1.073 197 I HN 0.441 nan 8.210 nan 0.000 0.424 198 E N 0.579 120.768 120.200 -0.017 0.000 2.265 198 E HA -0.208 4.146 4.350 0.005 0.000 0.196 198 E C 1.089 177.689 176.600 0.001 0.000 0.996 198 E CA 0.778 57.193 56.400 0.024 0.000 0.832 198 E CB 0.277 30.030 29.700 0.088 0.000 0.756 198 E HN 0.396 nan 8.360 nan 0.000 0.491 199 Q N 0.428 120.196 119.800 -0.054 0.000 2.189 199 Q HA 0.159 4.502 4.340 0.005 0.000 0.221 199 Q C -0.513 175.401 176.000 -0.144 0.000 0.848 199 Q CA 0.087 55.866 55.803 -0.040 0.000 1.007 199 Q CB 0.726 29.500 28.738 0.058 0.000 1.116 199 Q HN 0.017 nan 8.270 nan 0.000 0.481 200 R N 0.582 120.964 120.500 -0.196 0.000 2.562 200 R HA 0.411 4.754 4.340 0.005 0.000 0.298 200 R C 0.039 176.280 176.300 -0.098 0.000 0.961 200 R CA -0.644 55.336 56.100 -0.201 0.000 0.881 200 R CB 1.614 31.718 30.300 -0.327 0.000 1.159 200 R HN -0.011 nan 8.270 nan 0.000 0.450 201 K N 2.335 122.696 120.400 -0.064 0.000 2.414 201 K HA 0.059 4.382 4.320 0.005 0.000 0.272 201 K C -1.453 175.130 176.600 -0.028 0.000 0.993 201 K CA -1.048 55.220 56.287 -0.032 0.000 0.964 201 K CB 0.372 32.861 32.500 -0.019 0.000 0.925 201 K HN 0.220 nan 8.250 nan 0.000 0.487 202 P HA 0.092 nan 4.420 nan 0.000 0.256 202 P C -0.779 176.519 177.300 -0.003 0.000 1.335 202 P CA -0.010 63.087 63.100 -0.005 0.000 0.808 202 P CB -0.189 31.512 31.700 0.002 0.000 1.305 203 c N 0.206 118.801 118.600 -0.009 0.000 4.350 203 c HA -0.118 4.455 4.570 0.005 0.000 0.302 203 c C 1.121 175.217 174.090 0.009 0.000 1.390 203 c CA 0.876 57.204 56.329 -0.002 0.000 2.016 203 c CB -2.877 39.634 42.510 0.002 0.000 1.271 203 c HN 0.516 nan 8.230 nan 0.000 0.760 204 D N -0.343 120.065 120.400 0.013 0.000 2.395 204 D HA 0.168 4.811 4.640 0.005 0.000 0.213 204 D C 0.589 176.908 176.300 0.031 0.000 1.110 204 D CA 0.810 54.822 54.000 0.021 0.000 0.835 204 D CB 0.043 40.856 40.800 0.021 0.000 0.965 204 D HN 0.707 nan 8.370 nan 0.000 0.505 205 T N -1.845 112.729 114.554 0.034 0.000 2.926 205 T HA 0.746 5.099 4.350 0.005 0.000 0.289 205 T C 0.006 174.734 174.700 0.046 0.000 1.054 205 T CA -0.959 61.170 62.100 0.048 0.000 1.015 205 T CB 2.300 71.206 68.868 0.064 0.000 1.167 205 T HN 0.249 nan 8.240 nan 0.000 0.526 206 M N -0.387 119.244 119.600 0.053 0.000 2.562 206 M HA 0.582 5.065 4.480 0.005 0.000 0.281 206 M C -1.565 174.765 176.300 0.051 0.000 1.195 206 M CA -1.078 54.252 55.300 0.050 0.000 0.888 206 M CB 2.212 34.835 32.600 0.038 0.000 1.731 206 M HN 0.707 nan 8.290 nan 0.000 0.493 207 K N 2.361 122.792 120.400 0.053 0.000 2.258 207 K HA 0.675 4.998 4.320 0.005 0.000 0.284 207 K C -1.126 175.489 176.600 0.025 0.000 1.051 207 K CA -0.634 55.679 56.287 0.044 0.000 0.923 207 K CB 1.206 33.741 32.500 0.058 0.000 1.046 207 K HN 0.703 nan 8.250 nan 0.000 0.474 208 V N 0.740 120.660 119.914 0.011 0.000 2.823 208 V HA 0.905 5.028 4.120 0.005 0.000 0.312 208 V C 0.144 176.234 176.094 -0.007 0.000 1.072 208 V CA 0.036 62.337 62.300 0.001 0.000 0.937 208 V CB 0.787 32.607 31.823 -0.005 0.000 1.013 208 V HN 1.096 nan 8.190 nan 0.000 0.430 209 G N 1.777 110.574 108.800 -0.006 0.000 2.828 209 G HA2 0.341 4.304 3.960 0.005 0.000 0.463 209 G HA3 0.341 4.304 3.960 0.005 0.000 0.463 209 G C 0.205 175.101 174.900 -0.007 0.000 1.394 209 G CA -0.063 45.034 45.100 -0.006 0.000 0.862 209 G HN 2.149 nan 8.290 nan 0.000 0.540 210 G N -0.362 108.436 108.800 -0.003 0.000 2.528 210 G HA2 0.530 4.493 3.960 0.005 0.000 0.289 210 G HA3 0.530 4.493 3.960 0.005 0.000 0.289 210 G C 0.170 175.057 174.900 -0.022 0.000 1.192 210 G CA -0.174 44.919 45.100 -0.011 0.000 0.921 210 G HN 0.837 nan 8.290 nan 0.000 0.512 211 N N -0.730 117.942 118.700 -0.047 0.000 2.482 211 N HA 0.090 4.833 4.740 0.005 0.000 0.260 211 N C 1.086 176.539 175.510 -0.095 0.000 1.236 211 N CA -0.581 52.414 53.050 -0.093 0.000 0.938 211 N CB 1.474 39.886 38.487 -0.125 0.000 1.128 211 N HN 0.139 nan 8.380 nan 0.000 0.448 212 L N 0.289 121.395 121.223 -0.194 0.000 2.341 212 L HA 0.056 4.399 4.340 0.005 0.000 0.214 212 L C 0.632 177.329 176.870 -0.288 0.000 1.115 212 L CA 1.176 55.875 54.840 -0.235 0.000 0.820 212 L CB -0.613 41.099 42.059 -0.578 0.000 0.944 212 L HN 0.668 nan 8.230 nan 0.000 0.452 213 D N -3.821 116.362 120.400 -0.361 0.000 2.759 213 D HA 0.354 4.997 4.640 0.005 0.000 0.321 213 D C -0.884 175.281 176.300 -0.225 0.000 1.267 213 D CA -0.698 53.135 54.000 -0.280 0.000 0.933 213 D CB 1.137 41.671 40.800 -0.442 0.000 1.431 213 D HN -0.266 nan 8.370 nan 0.000 0.504 214 S N -0.415 115.177 115.700 -0.180 0.000 2.789 214 S HA 0.546 5.019 4.470 0.005 0.000 0.286 214 S C -0.631 173.858 174.600 -0.184 0.000 1.153 214 S CA -0.928 57.169 58.200 -0.172 0.000 1.084 214 S CB 1.020 64.147 63.200 -0.121 0.000 1.036 214 S HN 0.328 nan 8.310 nan 0.000 0.484 215 K N 0.945 121.203 120.400 -0.238 0.000 2.197 215 K HA 0.868 5.191 4.320 0.005 0.000 0.247 215 K C 0.046 176.455 176.600 -0.320 0.000 1.077 215 K CA -0.940 55.195 56.287 -0.252 0.000 0.882 215 K CB 1.431 33.777 32.500 -0.257 0.000 1.396 215 K HN 0.660 nan 8.250 nan 0.000 0.482 216 G N 0.045 108.638 108.800 -0.346 0.000 2.704 216 G HA2 0.541 4.504 3.960 0.005 0.000 0.293 216 G HA3 0.541 4.504 3.960 0.005 0.000 0.293 216 G C -1.828 172.831 174.900 -0.401 0.000 1.421 216 G CA -0.411 44.432 45.100 -0.428 0.000 0.870 216 G HN 0.157 nan 8.290 nan 0.000 0.492 217 Y N -0.068 119.902 120.300 -0.550 0.000 2.310 217 Y HA 0.697 5.249 4.550 0.004 0.000 0.326 217 Y C 0.916 176.386 175.900 -0.716 0.000 1.151 217 Y CA -0.937 56.771 58.100 -0.653 0.000 1.195 217 Y CB 2.033 39.934 38.460 -0.930 0.000 1.210 217 Y HN 0.715 nan 8.280 nan 0.000 0.483 218 G N 2.617 111.377 108.800 -0.068 0.000 2.574 218 G HA2 0.587 4.550 3.960 0.005 0.000 0.299 218 G HA3 0.587 4.550 3.960 0.005 0.000 0.299 218 G C -1.354 173.895 174.900 0.581 0.000 1.298 218 G CA -0.853 44.382 45.100 0.226 0.000 0.952 218 G HN 0.381 nan 8.290 nan 0.000 0.477 219 I N 1.180 122.072 120.570 0.536 0.000 2.474 219 I HA 0.449 4.622 4.170 0.005 0.000 0.287 219 I C 0.755 177.018 176.117 0.243 0.000 1.048 219 I CA -0.443 61.056 61.300 0.333 0.000 1.383 219 I CB 0.960 39.073 38.000 0.187 0.000 1.412 219 I HN 0.528 nan 8.210 nan 0.000 0.531 220 A N 5.555 128.419 122.820 0.074 0.000 2.340 220 A HA 0.877 5.200 4.320 0.005 0.000 0.331 220 A C -0.034 177.439 177.584 -0.185 0.000 1.140 220 A CA -0.361 51.559 52.037 -0.194 0.000 0.801 220 A CB 1.320 20.083 19.000 -0.395 0.000 1.234 220 A HN 0.793 nan 8.150 nan 0.000 0.469 221 T N -0.508 113.903 114.554 -0.238 0.000 2.864 221 T HA 0.728 5.081 4.350 0.005 0.000 0.299 221 T C -3.215 171.346 174.700 -0.231 0.000 1.166 221 T CA -1.995 59.990 62.100 -0.192 0.000 1.007 221 T CB 1.402 70.189 68.868 -0.135 0.000 1.219 221 T HN 0.293 nan 8.240 nan 0.000 0.506 222 P HA 0.193 nan 4.420 nan 0.000 0.269 222 P C -0.370 176.820 177.300 -0.184 0.000 1.209 222 P CA -0.447 62.530 63.100 -0.206 0.000 0.776 222 P CB 0.377 31.980 31.700 -0.163 0.000 0.876 223 K N 2.114 122.396 120.400 -0.196 0.000 2.491 223 K HA 0.157 4.480 4.320 0.005 0.000 0.279 223 K C 1.229 177.763 176.600 -0.111 0.000 1.026 223 K CA 1.231 57.425 56.287 -0.155 0.000 1.070 223 K CB -0.766 31.640 32.500 -0.155 0.000 0.887 223 K HN 0.772 nan 8.250 nan 0.000 0.481 224 G N 2.102 110.849 108.800 -0.087 0.000 2.179 224 G HA2 -0.313 3.650 3.960 0.005 0.000 0.260 224 G HA3 -0.313 3.650 3.960 0.005 0.000 0.260 224 G C 0.138 175.001 174.900 -0.063 0.000 0.977 224 G CA 0.423 45.484 45.100 -0.065 0.000 0.641 224 G HN 0.721 nan 8.290 nan 0.000 0.533 225 S N 0.624 116.277 115.700 -0.078 0.000 2.552 225 S HA 0.399 4.872 4.470 0.005 0.000 0.289 225 S C 1.928 176.494 174.600 -0.057 0.000 1.304 225 S CA 0.996 59.151 58.200 -0.076 0.000 1.063 225 S CB 0.750 63.892 63.200 -0.097 0.000 0.848 225 S HN 1.584 nan 8.310 nan 0.000 0.499 226 S N 4.588 120.258 115.700 -0.049 0.000 2.515 226 S HA -0.068 4.405 4.470 0.005 0.000 0.231 226 S C 1.495 176.078 174.600 -0.028 0.000 0.987 226 S CA 0.504 58.685 58.200 -0.032 0.000 0.936 226 S CB -0.308 62.877 63.200 -0.025 0.000 0.766 226 S HN 0.695 nan 8.310 nan 0.000 0.528 227 L N 2.181 123.373 121.223 -0.050 0.000 2.270 227 L HA 0.369 4.712 4.340 0.005 0.000 0.210 227 L C 2.282 179.140 176.870 -0.020 0.000 1.104 227 L CA 1.244 56.055 54.840 -0.049 0.000 0.804 227 L CB -1.210 40.774 42.059 -0.126 0.000 0.937 227 L HN 0.332 nan 8.230 nan 0.000 0.450 228 G N -0.053 108.728 108.800 -0.032 0.000 2.491 228 G HA2 -0.422 3.541 3.960 0.005 0.000 0.218 228 G HA3 -0.422 3.541 3.960 0.005 0.000 0.218 228 G C 1.509 176.415 174.900 0.011 0.000 1.180 228 G CA 1.006 46.097 45.100 -0.016 0.000 0.774 228 G HN 0.575 nan 8.290 nan 0.000 0.562 229 N N 1.227 119.933 118.700 0.010 0.000 2.025 229 N HA -0.153 4.590 4.740 0.005 0.000 0.194 229 N C 2.554 178.082 175.510 0.031 0.000 1.044 229 N CA 1.764 54.825 53.050 0.018 0.000 0.851 229 N CB -0.303 38.192 38.487 0.014 0.000 1.036 229 N HN 0.256 nan 8.380 nan 0.000 0.422 230 A N 0.969 123.814 122.820 0.042 0.000 1.908 230 A HA -0.084 4.239 4.320 0.005 0.000 0.218 230 A C 2.534 180.160 177.584 0.069 0.000 1.181 230 A CA 1.568 53.642 52.037 0.062 0.000 0.627 230 A CB -0.881 18.174 19.000 0.092 0.000 0.818 230 A HN 0.260 nan 8.150 nan 0.000 0.445 231 V N 0.705 120.667 119.914 0.080 0.000 2.427 231 V HA -0.241 3.882 4.120 0.005 0.000 0.248 231 V C 2.424 178.551 176.094 0.056 0.000 1.051 231 V CA 2.298 64.648 62.300 0.083 0.000 1.048 231 V CB -1.045 30.828 31.823 0.082 0.000 0.666 231 V HN 0.781 nan 8.190 nan 0.000 0.456 232 N N 0.304 119.035 118.700 0.051 0.000 2.142 232 N HA -0.114 4.629 4.740 0.005 0.000 0.186 232 N C 1.672 177.200 175.510 0.029 0.000 1.023 232 N CA 1.496 54.577 53.050 0.051 0.000 0.852 232 N CB -0.261 38.255 38.487 0.048 0.000 0.998 232 N HN 0.437 nan 8.380 nan 0.000 0.424 233 L N -0.294 120.940 121.223 0.019 0.000 2.131 233 L HA -0.050 4.293 4.340 0.005 0.000 0.210 233 L C 2.428 179.277 176.870 -0.035 0.000 1.092 233 L CA 1.097 55.936 54.840 -0.001 0.000 0.759 233 L CB -0.653 41.410 42.059 0.006 0.000 0.903 233 L HN 0.237 nan 8.230 nan 0.000 0.435 234 A N -0.172 122.627 122.820 -0.036 0.000 1.902 234 A HA -0.136 4.187 4.320 0.005 0.000 0.217 234 A C 2.351 179.859 177.584 -0.126 0.000 1.181 234 A CA 1.662 53.630 52.037 -0.115 0.000 0.623 234 A CB -0.748 18.221 19.000 -0.052 0.000 0.818 234 A HN 0.183 nan 8.150 nan 0.000 0.443 235 V N 0.205 120.098 119.914 -0.034 0.000 2.343 235 V HA -0.252 3.871 4.120 0.005 0.000 0.247 235 V C 2.562 178.655 176.094 -0.002 0.000 1.051 235 V CA 1.939 64.245 62.300 0.009 0.000 1.036 235 V CB -0.754 31.128 31.823 0.099 0.000 0.654 235 V HN 0.571 nan 8.190 nan 0.000 0.451 236 L N -0.212 121.006 121.223 -0.008 0.000 2.046 236 L HA -0.191 4.152 4.340 0.005 0.000 0.208 236 L C 2.587 179.431 176.870 -0.043 0.000 1.077 236 L CA 1.680 56.513 54.840 -0.012 0.000 0.747 236 L CB -0.641 41.414 42.059 -0.006 0.000 0.896 236 L HN 0.290 nan 8.230 nan 0.000 0.432 237 K N 1.039 121.384 120.400 -0.092 0.000 2.002 237 K HA -0.157 4.166 4.320 0.005 0.000 0.209 237 K C 1.986 178.500 176.600 -0.144 0.000 1.048 237 K CA 1.626 57.831 56.287 -0.137 0.000 0.930 237 K CB -0.480 31.873 32.500 -0.246 0.000 0.714 237 K HN 0.143 nan 8.250 nan 0.000 0.438 238 L N 0.677 121.790 121.223 -0.184 0.000 2.079 238 L HA -0.198 4.146 4.340 0.005 0.000 0.210 238 L C 2.315 179.167 176.870 -0.031 0.000 1.081 238 L CA 1.552 56.325 54.840 -0.112 0.000 0.752 238 L CB -0.652 41.345 42.059 -0.103 0.000 0.896 238 L HN 0.353 nan 8.230 nan 0.000 0.433 239 N N 0.392 119.085 118.700 -0.011 0.000 2.106 239 N HA -0.190 4.553 4.740 0.005 0.000 0.188 239 N C 1.727 177.241 175.510 0.007 0.000 1.029 239 N CA 1.397 54.458 53.050 0.018 0.000 0.848 239 N CB 0.031 38.538 38.487 0.032 0.000 1.007 239 N HN 0.272 nan 8.380 nan 0.000 0.423 240 E N -0.311 119.885 120.200 -0.007 0.000 2.204 240 E HA -0.157 4.197 4.350 0.005 0.000 0.195 240 E C 1.573 178.172 176.600 -0.001 0.000 0.990 240 E CA 0.720 57.117 56.400 -0.005 0.000 0.821 240 E CB -0.049 29.645 29.700 -0.010 0.000 0.750 240 E HN 0.575 nan 8.360 nan 0.000 0.477 241 Q N -0.900 118.898 119.800 -0.003 0.000 2.451 241 Q HA 0.040 4.383 4.340 0.005 0.000 0.206 241 Q C 1.151 177.161 176.000 0.017 0.000 0.947 241 Q CA 0.489 56.297 55.803 0.009 0.000 0.937 241 Q CB 0.742 29.489 28.738 0.014 0.000 1.025 241 Q HN 0.410 nan 8.270 nan 0.000 0.511 242 G N 0.511 109.322 108.800 0.018 0.000 2.176 242 G HA2 -0.292 3.671 3.960 0.005 0.000 0.253 242 G HA3 -0.292 3.671 3.960 0.005 0.000 0.253 242 G C 0.711 175.632 174.900 0.035 0.000 0.979 242 G CA 0.291 45.407 45.100 0.026 0.000 0.641 242 G HN 0.327 nan 8.290 nan 0.000 0.530 243 L N -0.037 121.205 121.223 0.031 0.000 2.141 243 L HA 0.091 4.434 4.340 0.005 0.000 0.209 243 L C 2.947 179.841 176.870 0.040 0.000 1.094 243 L CA 1.269 56.129 54.840 0.033 0.000 0.763 243 L CB -0.400 41.675 42.059 0.027 0.000 0.908 243 L HN 0.342 nan 8.230 nan 0.000 0.437 244 L N -0.691 120.563 121.223 0.052 0.000 2.093 244 L HA -0.180 4.164 4.340 0.005 0.000 0.208 244 L C 2.163 179.115 176.870 0.137 0.000 1.085 244 L CA 0.923 55.822 54.840 0.098 0.000 0.755 244 L CB -0.602 41.543 42.059 0.144 0.000 0.904 244 L HN 0.267 nan 8.230 nan 0.000 0.435 245 D N 0.436 120.894 120.400 0.096 0.000 2.117 245 D HA -0.147 4.496 4.640 0.005 0.000 0.198 245 D C 2.178 178.544 176.300 0.111 0.000 0.982 245 D CA 1.115 55.169 54.000 0.091 0.000 0.828 245 D CB 0.003 40.840 40.800 0.060 0.000 0.967 245 D HN 0.264 nan 8.370 nan 0.000 0.464 246 K N 0.066 120.522 120.400 0.093 0.000 2.097 246 K HA -0.112 4.211 4.320 0.005 0.000 0.206 246 K C 2.017 178.694 176.600 0.129 0.000 1.049 246 K CA 0.370 56.713 56.287 0.093 0.000 0.933 246 K CB -0.090 32.447 32.500 0.062 0.000 0.717 246 K HN 0.014 nan 8.250 nan 0.000 0.442 247 L N 1.826 123.136 121.223 0.145 0.000 2.083 247 L HA -0.156 4.187 4.340 0.005 0.000 0.209 247 L C 2.247 179.398 176.870 0.468 0.000 1.083 247 L CA 1.732 56.706 54.840 0.225 0.000 0.752 247 L CB -0.410 41.648 42.059 -0.000 0.000 0.899 247 L HN 0.062 nan 8.230 nan 0.000 0.433 248 K N -0.975 119.659 120.400 0.390 0.000 2.057 248 K HA -0.158 4.165 4.320 0.005 0.000 0.206 248 K C 1.895 178.658 176.600 0.271 0.000 1.050 248 K CA 1.260 57.682 56.287 0.226 0.000 0.935 248 K CB 0.005 32.408 32.500 -0.162 0.000 0.715 248 K HN 0.315 nan 8.250 nan 0.000 0.439 249 N N 1.476 120.325 118.700 0.247 0.000 2.104 249 N HA -0.206 4.537 4.740 0.005 0.000 0.190 249 N C 1.599 177.242 175.510 0.222 0.000 1.024 249 N CA 1.182 54.413 53.050 0.302 0.000 0.853 249 N CB -0.188 38.442 38.487 0.239 0.000 1.008 249 N HN 0.306 nan 8.380 nan 0.000 0.424 250 K N -0.169 120.312 120.400 0.135 0.000 2.063 250 K HA -0.145 4.178 4.320 0.005 0.000 0.208 250 K C 1.386 177.866 176.600 -0.200 0.000 1.048 250 K CA 1.337 57.567 56.287 -0.095 0.000 0.928 250 K CB -0.154 32.200 32.500 -0.243 0.000 0.713 250 K HN 0.207 nan 8.250 nan 0.000 0.442 251 W N -1.191 120.290 121.300 0.302 0.000 3.077 251 W HA 0.118 4.784 4.660 0.010 0.000 0.266 251 W C 1.756 178.371 176.519 0.161 0.000 1.300 251 W CA -0.686 56.801 57.345 0.237 0.000 1.586 251 W CB 0.155 29.771 29.460 0.259 0.000 1.103 251 W HN 0.178 nan 8.180 nan 0.000 0.652 252 W N -2.314 118.978 121.300 -0.013 0.000 2.850 252 W HA -0.005 4.658 4.660 0.004 0.000 0.260 252 W C 1.180 177.426 176.519 -0.455 0.000 1.129 252 W CA 0.708 57.848 57.345 -0.341 0.000 1.587 252 W CB -0.332 28.546 29.460 -0.969 0.000 1.041 252 W HN -0.116 nan 8.180 nan 0.000 0.614 253 Y N -0.314 120.198 120.300 0.354 0.000 2.638 253 Y HA 0.077 4.628 4.550 0.001 0.000 0.275 253 Y C 1.848 177.811 175.900 0.104 0.000 1.122 253 Y CA -0.192 58.023 58.100 0.193 0.000 1.266 253 Y CB -1.049 37.514 38.460 0.171 0.000 1.317 253 Y HN -0.267 nan 8.280 nan 0.000 0.501 254 D N 0.888 121.414 120.400 0.209 0.000 2.158 254 D HA -0.135 4.508 4.640 0.005 0.000 0.197 254 D C 1.080 177.416 176.300 0.060 0.000 0.995 254 D CA 1.458 55.518 54.000 0.101 0.000 0.846 254 D CB -0.010 40.808 40.800 0.029 0.000 0.941 254 D HN 0.158 nan 8.370 nan 0.000 0.456 255 K N 0.532 120.960 120.400 0.046 0.000 2.618 255 K HA 0.259 4.582 4.320 0.005 0.000 0.207 255 K C 0.465 177.090 176.600 0.042 0.000 1.058 255 K CA -0.257 56.045 56.287 0.026 0.000 1.086 255 K CB 0.848 33.342 32.500 -0.010 0.000 0.827 255 K HN -0.026 nan 8.250 nan 0.000 0.481 256 G N 1.170 110.020 108.800 0.083 0.000 2.391 256 G HA2 -0.089 3.874 3.960 0.005 0.000 0.234 256 G HA3 -0.089 3.874 3.960 0.005 0.000 0.234 256 G C 0.323 175.246 174.900 0.038 0.000 1.284 256 G CA -0.109 45.038 45.100 0.078 0.000 0.873 256 G HN 0.267 nan 8.290 nan 0.000 0.549 257 E N 0.377 120.580 120.200 0.005 0.000 2.476 257 E HA 0.125 4.479 4.350 0.005 0.000 0.196 257 E C 0.335 176.937 176.600 0.004 0.000 1.029 257 E CA -0.267 56.132 56.400 -0.002 0.000 0.896 257 E CB 0.343 30.029 29.700 -0.023 0.000 1.012 257 E HN 0.391 nan 8.360 nan 0.000 0.475 258 c N 0.000 118.610 118.600 0.016 0.000 2.653 258 c HA 0.000 4.573 4.570 0.005 0.000 0.325 258 c CA 0.000 56.340 56.329 0.018 0.000 1.963 258 c CB 0.000 42.520 42.510 0.017 0.000 2.134 258 c HN 0.000 nan 8.230 nan 0.000 0.568