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 3pmw_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGT PVNLAVLKLS EQGVLDKLKN DATA SEQUENCE KWWYDKGEcG A 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 0.000 175.529 175.510 0.031 0.000 1.280 3 N CA 0.000 53.071 53.050 0.035 0.000 0.885 3 N CB 0.000 38.516 38.487 0.049 0.000 1.341 4 K N 0.869 121.286 120.400 0.028 0.000 2.469 4 K HA 0.689 5.003 4.320 -0.011 0.000 0.254 4 K C -0.690 175.931 176.600 0.035 0.000 0.939 4 K CA -0.246 56.053 56.287 0.021 0.000 0.812 4 K CB 1.890 34.388 32.500 -0.003 0.000 1.301 4 K HN 0.459 nan 8.250 nan 0.000 0.433 5 T N 2.486 117.067 114.554 0.045 0.000 2.793 5 T HA 0.056 4.400 4.350 -0.011 0.000 0.289 5 T C -0.102 174.625 174.700 0.045 0.000 0.956 5 T CA -0.166 61.978 62.100 0.073 0.000 1.177 5 T CB 0.074 68.975 68.868 0.055 0.000 0.897 5 T HN 0.288 nan 8.240 nan 0.000 0.533 6 V N 5.690 125.643 119.914 0.065 0.000 2.521 6 V HA 0.080 4.193 4.120 -0.011 0.000 0.286 6 V C 0.599 176.725 176.094 0.055 0.000 1.034 6 V CA -0.459 61.816 62.300 -0.041 0.000 1.045 6 V CB 1.041 32.690 31.823 -0.292 0.000 0.974 6 V HN 0.620 nan 8.190 nan 0.000 0.480 7 V N 6.792 126.707 119.914 0.001 0.000 2.372 7 V HA 0.143 4.256 4.120 -0.011 0.000 0.261 7 V C 0.224 176.324 176.094 0.010 0.000 1.055 7 V CA -0.246 62.067 62.300 0.022 0.000 0.930 7 V CB 1.157 32.979 31.823 -0.003 0.000 1.031 7 V HN 0.626 nan 8.190 nan 0.000 0.479 8 V N 4.642 124.595 119.914 0.064 0.000 2.408 8 V HA 0.198 4.312 4.120 -0.011 0.000 0.267 8 V C 0.742 176.832 176.094 -0.006 0.000 1.047 8 V CA 0.006 62.328 62.300 0.037 0.000 0.937 8 V CB 1.442 33.332 31.823 0.112 0.000 0.999 8 V HN 0.892 nan 8.190 nan 0.000 0.472 9 T N 4.363 118.891 114.554 -0.042 0.000 2.817 9 T HA 0.505 4.849 4.350 -0.011 0.000 0.293 9 T C -0.108 174.536 174.700 -0.093 0.000 0.964 9 T CA 0.181 62.240 62.100 -0.068 0.000 1.085 9 T CB 0.936 69.763 68.868 -0.068 0.000 0.921 9 T HN 0.935 nan 8.240 nan 0.000 0.502 10 T N 3.749 118.224 114.554 -0.131 0.000 2.681 10 T HA 0.690 5.033 4.350 -0.011 0.000 0.296 10 T C -1.691 172.883 174.700 -0.211 0.000 1.157 10 T CA -0.691 61.311 62.100 -0.164 0.000 1.025 10 T CB 1.173 69.948 68.868 -0.156 0.000 1.441 10 T HN 0.669 nan 8.240 nan 0.000 0.504 11 I N 1.419 121.848 120.570 -0.234 0.000 2.769 11 I HA 0.524 4.688 4.170 -0.011 0.000 0.298 11 I C -1.125 174.880 176.117 -0.187 0.000 1.128 11 I CA -1.287 59.859 61.300 -0.256 0.000 1.031 11 I CB 1.786 39.523 38.000 -0.438 0.000 1.235 11 I HN 0.574 nan 8.210 nan 0.000 0.423 12 L N 6.014 127.152 121.223 -0.141 0.000 2.407 12 L HA 0.309 4.642 4.340 -0.011 0.000 0.282 12 L C -0.638 176.218 176.870 -0.023 0.000 1.110 12 L CA 0.379 55.172 54.840 -0.078 0.000 0.863 12 L CB 0.016 42.045 42.059 -0.050 0.000 1.207 12 L HN 0.480 nan 8.230 nan 0.000 0.454 13 E N 2.082 122.289 120.200 0.012 0.000 2.307 13 E HA 0.258 4.601 4.350 -0.011 0.000 0.280 13 E C -1.177 175.473 176.600 0.083 0.000 0.900 13 E CA -0.328 56.132 56.400 0.099 0.000 0.790 13 E CB 1.548 31.355 29.700 0.179 0.000 1.261 13 E HN 0.351 nan 8.360 nan 0.000 0.405 14 S N 5.553 121.257 115.700 0.006 0.000 2.549 14 S HA 0.222 4.685 4.470 -0.011 0.000 0.279 14 S C -1.814 172.454 174.600 -0.553 0.000 1.321 14 S CA -0.762 57.301 58.200 -0.227 0.000 1.054 14 S CB 0.878 64.056 63.200 -0.036 0.000 0.899 14 S HN 0.497 nan 8.310 nan 0.000 0.497 15 P HA 0.128 nan 4.420 nan 0.000 0.256 15 P C 0.074 176.861 177.300 -0.856 0.000 1.384 15 P CA 0.117 62.525 63.100 -1.155 0.000 0.879 15 P CB -0.011 30.725 31.700 -1.608 0.000 1.403 16 Y N 0.240 120.304 120.300 -0.393 0.000 2.153 16 Y HA -0.012 4.530 4.550 -0.014 0.000 0.289 16 Y C 1.419 177.159 175.900 -0.267 0.000 1.127 16 Y CA 1.084 59.050 58.100 -0.223 0.000 1.131 16 Y CB -0.263 38.145 38.460 -0.087 0.000 0.995 16 Y HN -0.253 nan 8.280 nan 0.000 0.505 17 V N 1.300 121.171 119.914 -0.071 0.000 2.610 17 V HA 0.331 4.444 4.120 -0.011 0.000 0.298 17 V C -0.769 175.275 176.094 -0.083 0.000 1.067 17 V CA -0.924 61.307 62.300 -0.114 0.000 0.894 17 V CB 1.585 33.330 31.823 -0.132 0.000 1.015 17 V HN 0.058 nan 8.190 nan 0.000 0.432 18 M N 4.340 123.911 119.600 -0.049 0.000 2.518 18 M HA 0.635 5.109 4.480 -0.011 0.000 0.300 18 M C -0.642 175.730 176.300 0.120 0.000 1.175 18 M CA -0.629 54.681 55.300 0.017 0.000 0.890 18 M CB 2.635 35.229 32.600 -0.010 0.000 1.710 18 M HN 0.404 nan 8.290 nan 0.000 0.453 19 M N 2.481 122.147 119.600 0.111 0.000 2.217 19 M HA 0.217 4.690 4.480 -0.011 0.000 0.352 19 M C 0.035 176.381 176.300 0.076 0.000 1.376 19 M CA 0.194 55.538 55.300 0.074 0.000 1.107 19 M CB 0.532 33.068 32.600 -0.106 0.000 1.723 19 M HN 0.546 nan 8.290 nan 0.000 0.461 20 K N 2.445 122.891 120.400 0.076 0.000 2.344 20 K HA -0.070 4.243 4.320 -0.011 0.000 0.260 20 K C 0.646 177.334 176.600 0.147 0.000 0.988 20 K CA 0.159 56.505 56.287 0.098 0.000 0.909 20 K CB 0.532 33.073 32.500 0.068 0.000 0.968 20 K HN 0.434 nan 8.250 nan 0.000 0.505 21 K N 1.055 121.523 120.400 0.113 0.000 2.167 21 K HA -0.089 4.224 4.320 -0.011 0.000 0.203 21 K C 1.148 177.783 176.600 0.058 0.000 1.052 21 K CA 1.123 57.475 56.287 0.108 0.000 0.956 21 K CB -0.070 32.471 32.500 0.068 0.000 0.735 21 K HN 0.539 nan 8.250 nan 0.000 0.451 22 N N 0.809 119.520 118.700 0.018 0.000 2.322 22 N HA -0.059 4.674 4.740 -0.011 0.000 0.216 22 N C 0.812 176.263 175.510 -0.099 0.000 1.144 22 N CA 0.135 53.151 53.050 -0.057 0.000 0.830 22 N CB -0.651 37.817 38.487 -0.032 0.000 1.034 22 N HN 0.448 nan 8.380 nan 0.000 0.484 23 H N 0.151 119.194 119.070 -0.045 0.000 2.466 23 H HA -0.060 4.489 4.556 -0.011 0.000 0.297 23 H C 1.018 176.301 175.328 -0.074 0.000 1.113 23 H CA 1.610 57.607 56.048 -0.085 0.000 1.273 23 H CB -0.186 29.515 29.762 -0.101 0.000 1.371 23 H HN 0.323 nan 8.280 nan 0.000 0.528 24 E N 0.088 119.955 120.200 -0.555 0.000 2.268 24 E HA -0.089 4.254 4.350 -0.011 0.000 0.195 24 E C 1.552 178.065 176.600 -0.145 0.000 0.995 24 E CA 0.973 57.183 56.400 -0.318 0.000 0.836 24 E CB -0.037 29.457 29.700 -0.343 0.000 0.763 24 E HN 0.665 nan 8.360 nan 0.000 0.491 25 M N 0.374 119.899 119.600 -0.126 0.000 2.428 25 M HA 0.151 4.624 4.480 -0.011 0.000 0.239 25 M C 0.254 176.521 176.300 -0.055 0.000 1.121 25 M CA 0.236 55.491 55.300 -0.075 0.000 1.019 25 M CB 0.502 33.063 32.600 -0.065 0.000 1.485 25 M HN -0.048 nan 8.290 nan 0.000 0.484 26 L N -0.747 120.442 121.223 -0.057 0.000 2.286 26 L HA 0.553 4.887 4.340 -0.011 0.000 0.265 26 L C -0.570 176.267 176.870 -0.055 0.000 1.012 26 L CA -0.871 53.938 54.840 -0.052 0.000 0.818 26 L CB 1.742 43.766 42.059 -0.058 0.000 1.337 26 L HN -0.072 nan 8.230 nan 0.000 0.438 27 E N -0.703 119.461 120.200 -0.060 0.000 2.340 27 E HA 0.609 4.952 4.350 -0.011 0.000 0.273 27 E C -0.232 176.329 176.600 -0.065 0.000 0.891 27 E CA -0.161 56.207 56.400 -0.053 0.000 0.757 27 E CB 2.301 31.981 29.700 -0.033 0.000 1.231 27 E HN 0.811 nan 8.360 nan 0.000 0.439 28 G N 2.255 111.024 108.800 -0.051 0.000 2.512 28 G HA2 -0.329 3.625 3.960 -0.011 0.000 0.254 28 G HA3 -0.329 3.625 3.960 -0.011 0.000 0.254 28 G C 0.464 175.356 174.900 -0.014 0.000 1.199 28 G CA 0.191 45.276 45.100 -0.025 0.000 0.941 28 G HN 0.567 nan 8.290 nan 0.000 0.569 29 N N 1.198 119.898 118.700 0.001 0.000 2.364 29 N HA -0.027 4.707 4.740 -0.011 0.000 0.183 29 N C 1.836 177.365 175.510 0.032 0.000 1.022 29 N CA 1.383 54.476 53.050 0.072 0.000 0.883 29 N CB -0.162 38.300 38.487 -0.042 0.000 0.965 29 N HN 0.560 nan 8.380 nan 0.000 0.438 30 E N 0.628 120.801 120.200 -0.045 0.000 2.478 30 E HA -0.024 4.319 4.350 -0.011 0.000 0.198 30 E C 1.421 177.947 176.600 -0.123 0.000 1.046 30 E CA 0.153 56.524 56.400 -0.049 0.000 0.870 30 E CB 0.024 29.702 29.700 -0.037 0.000 0.818 30 E HN 0.420 nan 8.360 nan 0.000 0.527 31 R N -0.352 119.958 120.500 -0.316 0.000 2.237 31 R HA -0.059 4.274 4.340 -0.011 0.000 0.219 31 R C 0.103 176.081 176.300 -0.536 0.000 1.080 31 R CA 0.693 56.484 56.100 -0.515 0.000 0.995 31 R CB 0.091 29.876 30.300 -0.858 0.000 0.875 31 R HN 0.057 nan 8.270 nan 0.000 0.462 32 Y N 0.258 120.575 120.300 0.029 0.000 2.485 32 Y HA 0.314 4.857 4.550 -0.011 0.000 0.345 32 Y C -0.021 175.890 175.900 0.018 0.000 0.998 32 Y CA -1.820 56.285 58.100 0.007 0.000 1.059 32 Y CB 1.431 39.887 38.460 -0.006 0.000 1.234 32 Y HN -0.025 nan 8.280 nan 0.000 0.461 33 E N 0.769 121.060 120.200 0.151 0.000 2.356 33 E HA 0.830 5.173 4.350 -0.011 0.000 0.275 33 E C -0.741 175.719 176.600 -0.233 0.000 0.904 33 E CA -1.053 55.387 56.400 0.066 0.000 0.757 33 E CB 2.680 32.499 29.700 0.200 0.000 1.232 33 E HN 0.876 nan 8.360 nan 0.000 0.442 34 G N 0.840 109.282 108.800 -0.596 0.000 2.359 34 G HA2 -0.082 3.872 3.960 -0.011 0.000 0.293 34 G HA3 -0.082 3.872 3.960 -0.011 0.000 0.293 34 G C -0.705 173.458 174.900 -1.228 0.000 1.300 34 G CA -0.291 43.987 45.100 -1.370 0.000 0.888 34 G HN 0.594 nan 8.290 nan 0.000 0.541 35 Y N -0.209 119.298 120.300 -1.322 0.000 2.181 35 Y HA -0.059 4.486 4.550 -0.008 0.000 0.288 35 Y C 2.779 178.581 175.900 -0.164 0.000 1.146 35 Y CA 2.975 60.737 58.100 -0.563 0.000 1.164 35 Y CB -0.291 38.089 38.460 -0.133 0.000 0.982 35 Y HN 0.485 nan 8.280 nan 0.000 0.515 36 C N -1.114 118.233 119.300 0.079 0.000 2.495 36 C HA 0.005 4.459 4.460 -0.011 0.000 0.275 36 C C 2.716 177.657 174.990 -0.082 0.000 1.392 36 C CA 0.602 59.639 59.018 0.032 0.000 1.766 36 C CB -0.991 26.819 27.740 0.116 0.000 1.933 36 C HN 0.494 nan 8.230 nan 0.000 0.519 37 V N 1.451 121.315 119.914 -0.083 0.000 2.287 37 V HA -0.226 3.887 4.120 -0.011 0.000 0.248 37 V C 2.065 178.159 176.094 0.000 0.000 1.053 37 V CA 2.352 64.645 62.300 -0.011 0.000 1.027 37 V CB -0.679 31.152 31.823 0.012 0.000 0.646 37 V HN 0.430 nan 8.190 nan 0.000 0.447 38 D N -0.294 120.085 120.400 -0.034 0.000 2.144 38 D HA -0.125 4.509 4.640 -0.011 0.000 0.199 38 D C 1.867 178.100 176.300 -0.112 0.000 0.984 38 D CA 0.996 54.993 54.000 -0.005 0.000 0.834 38 D CB -0.274 40.582 40.800 0.093 0.000 0.955 38 D HN 0.352 nan 8.370 nan 0.000 0.465 39 L N 0.431 121.510 121.223 -0.240 0.000 2.109 39 L HA 0.064 4.398 4.340 -0.011 0.000 0.207 39 L C 2.013 178.743 176.870 -0.233 0.000 1.086 39 L CA 1.365 56.031 54.840 -0.289 0.000 0.760 39 L CB -0.626 41.173 42.059 -0.434 0.000 0.910 39 L HN -0.030 nan 8.230 nan 0.000 0.437 40 A N -0.262 122.428 122.820 -0.217 0.000 1.902 40 A HA -0.124 4.190 4.320 -0.011 0.000 0.217 40 A C 2.447 179.778 177.584 -0.423 0.000 1.181 40 A CA 1.746 53.590 52.037 -0.321 0.000 0.623 40 A CB -1.194 17.639 19.000 -0.278 0.000 0.818 40 A HN 0.544 nan 8.150 nan 0.000 0.443 41 A N -0.707 122.017 122.820 -0.160 0.000 2.019 41 A HA -0.138 4.176 4.320 -0.011 0.000 0.219 41 A C 1.970 179.503 177.584 -0.086 0.000 1.164 41 A CA 1.646 53.669 52.037 -0.023 0.000 0.644 41 A CB -0.327 18.742 19.000 0.115 0.000 0.805 41 A HN 0.520 nan 8.150 nan 0.000 0.449 42 E N -0.221 119.921 120.200 -0.097 0.000 2.076 42 E HA -0.047 4.296 4.350 -0.011 0.000 0.190 42 E C 2.012 178.588 176.600 -0.040 0.000 0.979 42 E CA 0.826 57.211 56.400 -0.025 0.000 0.807 42 E CB -0.298 29.373 29.700 -0.049 0.000 0.761 42 E HN 0.715 nan 8.360 nan 0.000 0.454 43 I N 1.403 121.871 120.570 -0.170 0.000 2.226 43 I HA -0.256 3.907 4.170 -0.011 0.000 0.245 43 I C 2.547 178.408 176.117 -0.427 0.000 1.100 43 I CA 1.090 62.276 61.300 -0.191 0.000 1.374 43 I CB -0.341 37.574 38.000 -0.142 0.000 1.057 43 I HN -0.007 nan 8.210 nan 0.000 0.413 44 A N 0.821 123.201 122.820 -0.735 0.000 1.902 44 A HA -0.276 4.037 4.320 -0.011 0.000 0.217 44 A C 2.354 179.561 177.584 -0.628 0.000 1.181 44 A CA 2.110 53.390 52.037 -1.262 0.000 0.623 44 A CB -0.514 17.937 19.000 -0.915 0.000 0.818 44 A HN 0.378 nan 8.150 nan 0.000 0.443 45 K N -1.140 119.084 120.400 -0.294 0.000 2.057 45 K HA -0.166 4.147 4.320 -0.011 0.000 0.206 45 K C 1.870 178.349 176.600 -0.201 0.000 1.050 45 K CA 1.583 57.756 56.287 -0.191 0.000 0.935 45 K CB -0.308 32.114 32.500 -0.131 0.000 0.715 45 K HN 0.667 nan 8.250 nan 0.000 0.439 46 H N -1.244 117.727 119.070 -0.164 0.000 2.529 46 H HA 0.022 4.572 4.556 -0.010 0.000 0.277 46 H C 1.466 176.749 175.328 -0.075 0.000 0.999 46 H CA 1.072 57.063 56.048 -0.095 0.000 1.256 46 H CB 0.320 30.040 29.762 -0.071 0.000 1.402 46 H HN 0.326 nan 8.280 nan 0.000 0.566 47 C N -0.515 118.771 119.300 -0.023 0.000 2.780 47 C HA 0.262 4.716 4.460 -0.011 0.000 0.267 47 C C 1.795 176.823 174.990 0.064 0.000 1.266 47 C CA 0.594 59.648 59.018 0.059 0.000 1.709 47 C CB -0.085 27.783 27.740 0.213 0.000 1.975 47 C HN 0.798 nan 8.230 nan 0.000 0.582 48 G N 1.473 110.235 108.800 -0.064 0.000 2.137 48 G HA2 -0.234 3.720 3.960 -0.011 0.000 0.237 48 G HA3 -0.234 3.720 3.960 -0.011 0.000 0.237 48 G C -0.154 174.794 174.900 0.079 0.000 1.002 48 G CA 0.467 45.562 45.100 -0.008 0.000 0.702 48 G HN 0.667 nan 8.290 nan 0.000 0.515 49 F N -1.017 118.957 119.950 0.041 0.000 2.541 49 F HA 0.911 5.431 4.527 -0.012 0.000 0.331 49 F C 0.144 176.019 175.800 0.126 0.000 1.057 49 F CA -2.068 55.970 58.000 0.063 0.000 0.975 49 F CB 1.264 40.293 39.000 0.048 0.000 1.246 49 F HN -0.020 nan 8.300 nan 0.000 0.484 50 K N 1.004 121.666 120.400 0.435 0.000 2.156 50 K HA 0.493 4.807 4.320 -0.011 0.000 0.254 50 K C -1.727 175.163 176.600 0.483 0.000 0.950 50 K CA -0.849 55.639 56.287 0.336 0.000 0.849 50 K CB 1.944 34.542 32.500 0.162 0.000 1.100 50 K HN 0.834 nan 8.250 nan 0.000 0.434 51 Y N -1.268 119.147 120.300 0.191 0.000 2.609 51 Y HA 0.489 5.032 4.550 -0.010 0.000 0.336 51 Y C -1.543 174.422 175.900 0.107 0.000 1.129 51 Y CA -1.337 56.875 58.100 0.187 0.000 1.040 51 Y CB 1.264 39.907 38.460 0.304 0.000 1.310 51 Y HN 0.332 nan 8.280 nan 0.000 0.460 52 K N 3.252 123.738 120.400 0.144 0.000 2.450 52 K HA 0.540 4.854 4.320 -0.011 0.000 0.257 52 K C -1.499 175.194 176.600 0.154 0.000 0.953 52 K CA -0.575 55.745 56.287 0.055 0.000 0.844 52 K CB 0.986 33.516 32.500 0.050 0.000 1.103 52 K HN 0.863 nan 8.250 nan 0.000 0.429 53 L N 3.404 124.721 121.223 0.157 0.000 2.416 53 L HA 0.259 4.592 4.340 -0.011 0.000 0.272 53 L C 0.347 177.250 176.870 0.056 0.000 1.161 53 L CA 0.102 55.019 54.840 0.130 0.000 0.845 53 L CB 0.978 43.124 42.059 0.145 0.000 1.119 53 L HN 0.758 nan 8.230 nan 0.000 0.464 54 T N 0.929 115.460 114.554 -0.039 0.000 3.032 54 T HA 0.481 4.824 4.350 -0.011 0.000 0.312 54 T C -0.646 173.980 174.700 -0.124 0.000 1.078 54 T CA -0.859 61.215 62.100 -0.045 0.000 1.028 54 T CB 1.301 70.167 68.868 -0.003 0.000 1.091 54 T HN 0.161 nan 8.240 nan 0.000 0.457 55 I N 3.615 124.106 120.570 -0.132 0.000 2.441 55 I HA 0.237 4.400 4.170 -0.011 0.000 0.287 55 I C 1.208 177.270 176.117 -0.091 0.000 1.049 55 I CA -1.030 60.178 61.300 -0.154 0.000 1.381 55 I CB 1.124 39.039 38.000 -0.142 0.000 1.409 55 I HN 0.727 nan 8.210 nan 0.000 0.523 56 V N 7.718 127.569 119.914 -0.105 0.000 2.539 56 V HA 0.012 4.125 4.120 -0.011 0.000 0.300 56 V C 1.626 177.693 176.094 -0.045 0.000 1.019 56 V CA 0.892 63.149 62.300 -0.072 0.000 1.160 56 V CB 0.774 32.541 31.823 -0.093 0.000 0.901 56 V HN 1.041 nan 8.190 nan 0.000 0.481 57 G N 5.058 113.846 108.800 -0.019 0.000 2.442 57 G HA2 -0.249 3.704 3.960 -0.011 0.000 0.219 57 G HA3 -0.249 3.704 3.960 -0.011 0.000 0.219 57 G C 0.992 175.891 174.900 -0.002 0.000 1.141 57 G CA 0.929 46.025 45.100 -0.006 0.000 0.763 57 G HN 1.005 nan 8.290 nan 0.000 0.554 58 D N -0.827 119.574 120.400 0.002 0.000 2.350 58 D HA 0.185 4.819 4.640 -0.011 0.000 0.213 58 D C 1.741 178.044 176.300 0.004 0.000 1.031 58 D CA 0.784 54.791 54.000 0.012 0.000 0.861 58 D CB -0.597 40.220 40.800 0.029 0.000 0.926 58 D HN 0.546 nan 8.370 nan 0.000 0.520 59 G N 0.320 109.106 108.800 -0.022 0.000 2.143 59 G HA2 -0.304 3.650 3.960 -0.011 0.000 0.248 59 G HA3 -0.304 3.650 3.960 -0.011 0.000 0.248 59 G C 0.085 174.959 174.900 -0.044 0.000 0.991 59 G CA 0.479 45.554 45.100 -0.041 0.000 0.689 59 G HN 0.511 nan 8.290 nan 0.000 0.522 60 K N -1.682 118.700 120.400 -0.031 0.000 2.238 60 K HA 0.651 4.965 4.320 -0.011 0.000 0.239 60 K C 0.636 177.212 176.600 -0.040 0.000 0.987 60 K CA -1.055 55.250 56.287 0.030 0.000 0.857 60 K CB 1.139 33.694 32.500 0.092 0.000 1.154 60 K HN 0.000 nan 8.250 nan 0.000 0.439 61 Y N 0.251 120.590 120.300 0.066 0.000 2.177 61 Y HA 0.132 4.676 4.550 -0.009 0.000 0.291 61 Y C 1.055 177.016 175.900 0.102 0.000 1.117 61 Y CA 1.025 59.164 58.100 0.064 0.000 1.114 61 Y CB 0.618 39.117 38.460 0.065 0.000 1.017 61 Y HN 0.761 nan 8.280 nan 0.000 0.505 62 G N -0.677 108.310 108.800 0.312 0.000 2.026 62 G HA2 0.496 4.449 3.960 -0.011 0.000 0.208 62 G HA3 0.496 4.449 3.960 -0.011 0.000 0.208 62 G C -1.750 173.380 174.900 0.384 0.000 1.640 62 G CA -0.356 44.943 45.100 0.331 0.000 0.946 62 G HN 0.402 nan 8.290 nan 0.000 0.709 63 A N 2.321 125.316 122.820 0.292 0.000 2.527 63 A HA 0.968 5.281 4.320 -0.011 0.000 0.293 63 A C -0.263 177.186 177.584 -0.225 0.000 1.117 63 A CA -0.878 51.203 52.037 0.073 0.000 0.723 63 A CB 1.887 20.894 19.000 0.011 0.000 1.313 63 A HN 1.095 nan 8.150 nan 0.000 0.411 64 R N 0.978 121.069 120.500 -0.683 0.000 2.295 64 R HA 0.370 4.703 4.340 -0.011 0.000 0.324 64 R C -1.218 174.830 176.300 -0.421 0.000 0.968 64 R CA -0.415 55.148 56.100 -0.895 0.000 0.837 64 R CB 0.864 30.216 30.300 -1.580 0.000 1.133 64 R HN 0.827 nan 8.270 nan 0.000 0.450 65 D N 3.196 123.438 120.400 -0.263 0.000 2.450 65 D HA 0.037 4.670 4.640 -0.011 0.000 0.247 65 D C 0.919 177.127 176.300 -0.152 0.000 1.162 65 D CA 0.458 54.366 54.000 -0.153 0.000 0.879 65 D CB 1.385 42.133 40.800 -0.088 0.000 1.163 65 D HN 0.612 nan 8.370 nan 0.000 0.472 66 A N 3.526 126.276 122.820 -0.116 0.000 2.067 66 A HA -0.112 4.202 4.320 -0.011 0.000 0.219 66 A C 1.575 179.120 177.584 -0.065 0.000 1.158 66 A CA 1.111 53.091 52.037 -0.095 0.000 0.661 66 A CB -0.106 18.852 19.000 -0.069 0.000 0.801 66 A HN 0.638 nan 8.150 nan 0.000 0.452 67 D N -0.839 119.528 120.400 -0.054 0.000 2.255 67 D HA -0.041 4.592 4.640 -0.011 0.000 0.224 67 D C 2.469 178.749 176.300 -0.034 0.000 0.997 67 D CA 2.286 56.265 54.000 -0.036 0.000 0.906 67 D CB -0.524 40.260 40.800 -0.028 0.000 1.047 67 D HN 0.459 nan 8.370 nan 0.000 0.458 68 T N -1.208 113.324 114.554 -0.037 0.000 2.867 68 T HA -0.103 4.241 4.350 -0.011 0.000 0.268 68 T C 0.842 175.527 174.700 -0.024 0.000 1.057 68 T CA 0.836 62.920 62.100 -0.026 0.000 1.136 68 T CB -0.049 68.805 68.868 -0.024 0.000 0.874 68 T HN -0.043 nan 8.240 nan 0.000 0.466 69 K N 0.624 120.986 120.400 -0.063 0.000 3.160 69 K HA -0.117 4.197 4.320 -0.011 0.000 0.280 69 K C -0.300 176.271 176.600 -0.048 0.000 1.154 69 K CA 0.399 56.632 56.287 -0.091 0.000 0.822 69 K CB -2.581 29.903 32.500 -0.026 0.000 1.239 69 K HN 0.612 nan 8.250 nan 0.000 0.489 70 I N 0.522 121.075 120.570 -0.028 0.000 2.331 70 I HA 0.180 4.343 4.170 -0.011 0.000 0.292 70 I C 0.598 176.760 176.117 0.075 0.000 0.998 70 I CA -0.731 60.642 61.300 0.122 0.000 1.267 70 I CB 0.509 38.552 38.000 0.071 0.000 1.386 70 I HN -0.027 nan 8.210 nan 0.000 0.476 71 W N 6.420 127.866 121.300 0.243 0.000 2.287 71 W HA 0.185 4.838 4.660 -0.012 0.000 0.313 71 W C 0.532 177.171 176.519 0.199 0.000 1.267 71 W CA -0.188 57.250 57.345 0.155 0.000 1.201 71 W CB 0.378 29.860 29.460 0.036 0.000 1.196 71 W HN 0.513 nan 8.180 nan 0.000 0.536 72 N N 1.744 120.649 118.700 0.341 0.000 2.604 72 N HA 0.780 5.514 4.740 -0.011 0.000 0.297 72 N C 0.598 176.245 175.510 0.228 0.000 1.266 72 N CA 0.076 53.268 53.050 0.237 0.000 0.961 72 N CB 0.034 38.603 38.487 0.138 0.000 1.166 72 N HN 0.694 nan 8.380 nan 0.000 0.601 73 G N -0.902 107.984 108.800 0.143 0.000 2.645 73 G HA2 -0.295 3.659 3.960 -0.011 0.000 0.246 73 G HA3 -0.295 3.659 3.960 -0.011 0.000 0.246 73 G C 0.586 175.523 174.900 0.062 0.000 1.322 73 G CA 0.446 45.602 45.100 0.094 0.000 0.898 73 G HN 0.657 nan 8.290 nan 0.000 0.573 74 M N -0.526 119.080 119.600 0.011 0.000 2.175 74 M HA -0.065 4.408 4.480 -0.011 0.000 0.264 74 M C 2.798 179.071 176.300 -0.046 0.000 1.063 74 M CA 1.833 57.114 55.300 -0.032 0.000 1.119 74 M CB -0.509 32.050 32.600 -0.069 0.000 1.377 74 M HN 0.387 nan 8.290 nan 0.000 0.415 75 V N 0.483 120.384 119.914 -0.022 0.000 2.287 75 V HA -0.239 3.874 4.120 -0.011 0.000 0.248 75 V C 2.567 178.543 176.094 -0.197 0.000 1.053 75 V CA 2.316 64.519 62.300 -0.161 0.000 1.027 75 V CB -1.664 30.045 31.823 -0.189 0.000 0.646 75 V HN 0.639 nan 8.190 nan 0.000 0.447 76 G N -0.963 107.846 108.800 0.014 0.000 2.422 76 G HA2 -0.192 3.761 3.960 -0.011 0.000 0.218 76 G HA3 -0.192 3.761 3.960 -0.011 0.000 0.218 76 G C 1.440 176.379 174.900 0.066 0.000 1.140 76 G CA 0.669 45.816 45.100 0.079 0.000 0.775 76 G HN 0.577 nan 8.290 nan 0.000 0.545 77 E N 0.066 120.291 120.200 0.043 0.000 2.077 77 E HA -0.077 4.267 4.350 -0.011 0.000 0.193 77 E C 2.541 179.112 176.600 -0.048 0.000 0.989 77 E CA 0.569 56.982 56.400 0.022 0.000 0.800 77 E CB -0.168 29.529 29.700 -0.005 0.000 0.746 77 E HN 0.406 nan 8.360 nan 0.000 0.452 78 L N 0.512 121.658 121.223 -0.129 0.000 1.988 78 L HA -0.181 4.152 4.340 -0.011 0.000 0.207 78 L C 2.597 179.327 176.870 -0.233 0.000 1.071 78 L CA 0.808 55.538 54.840 -0.182 0.000 0.744 78 L CB -0.628 41.288 42.059 -0.239 0.000 0.893 78 L HN 0.028 nan 8.230 nan 0.000 0.433 79 V N -0.696 118.996 119.914 -0.370 0.000 2.250 79 V HA -0.344 3.770 4.120 -0.011 0.000 0.253 79 V C 1.951 177.765 176.094 -0.467 0.000 1.065 79 V CA 2.051 64.035 62.300 -0.527 0.000 1.039 79 V CB -0.827 30.484 31.823 -0.855 0.000 0.647 79 V HN 0.377 nan 8.190 nan 0.000 0.446 80 Y N 0.459 120.734 120.300 -0.041 0.000 2.471 80 Y HA 0.448 4.992 4.550 -0.011 0.000 0.286 80 Y C 1.794 177.677 175.900 -0.027 0.000 1.188 80 Y CA 0.056 58.146 58.100 -0.017 0.000 1.286 80 Y CB -0.554 37.911 38.460 0.009 0.000 1.072 80 Y HN 0.355 nan 8.280 nan 0.000 0.517 81 G N 0.284 109.095 108.800 0.019 0.000 2.176 81 G HA2 -0.298 3.656 3.960 -0.011 0.000 0.252 81 G HA3 -0.298 3.656 3.960 -0.011 0.000 0.252 81 G C 1.233 176.138 174.900 0.009 0.000 1.024 81 G CA 0.473 45.571 45.100 -0.003 0.000 0.755 81 G HN 0.277 nan 8.290 nan 0.000 0.507 82 K N -0.522 119.890 120.400 0.021 0.000 2.211 82 K HA 0.475 4.789 4.320 -0.011 0.000 0.201 82 K C 1.303 177.899 176.600 -0.008 0.000 1.052 82 K CA 1.234 57.532 56.287 0.018 0.000 0.973 82 K CB 0.305 32.829 32.500 0.040 0.000 0.766 82 K HN 0.988 nan 8.250 nan 0.000 0.466 83 A N 1.109 123.912 122.820 -0.029 0.000 2.380 83 A HA 0.428 4.741 4.320 -0.011 0.000 0.315 83 A C -0.242 177.296 177.584 -0.077 0.000 1.101 83 A CA -0.622 51.386 52.037 -0.048 0.000 0.771 83 A CB 1.209 20.177 19.000 -0.053 0.000 1.287 83 A HN -0.066 nan 8.150 nan 0.000 0.436 84 D N -0.001 120.346 120.400 -0.089 0.000 2.338 84 D HA 0.196 4.829 4.640 -0.011 0.000 0.208 84 D C -0.069 176.140 176.300 -0.152 0.000 0.997 84 D CA 1.161 55.085 54.000 -0.126 0.000 0.880 84 D CB 0.687 41.397 40.800 -0.150 0.000 0.980 84 D HN 0.466 nan 8.370 nan 0.000 0.509 85 I N -0.058 120.433 120.570 -0.131 0.000 2.787 85 I HA 0.401 4.565 4.170 -0.011 0.000 0.294 85 I C -1.970 174.093 176.117 -0.090 0.000 1.365 85 I CA -0.776 60.450 61.300 -0.123 0.000 1.029 85 I CB 2.058 39.978 38.000 -0.134 0.000 1.313 85 I HN -0.211 nan 8.210 nan 0.000 0.431 86 A N 8.124 130.892 122.820 -0.088 0.000 2.271 86 A HA 0.778 5.092 4.320 -0.011 0.000 0.317 86 A C -0.933 176.639 177.584 -0.020 0.000 1.245 86 A CA -0.370 51.628 52.037 -0.064 0.000 0.857 86 A CB 0.474 19.426 19.000 -0.079 0.000 1.175 86 A HN 0.589 nan 8.150 nan 0.000 0.512 87 I N 2.684 123.237 120.570 -0.029 0.000 2.464 87 I HA 0.590 4.754 4.170 -0.011 0.000 0.277 87 I C 0.188 176.285 176.117 -0.033 0.000 1.040 87 I CA 0.158 61.442 61.300 -0.028 0.000 1.153 87 I CB 1.200 39.155 38.000 -0.075 0.000 1.274 87 I HN 0.797 nan 8.210 nan 0.000 0.469 88 A N 7.299 130.135 122.820 0.027 0.000 2.566 88 A HA 0.656 4.970 4.320 -0.011 0.000 0.290 88 A C -2.808 174.713 177.584 -0.106 0.000 1.071 88 A CA -0.960 51.043 52.037 -0.056 0.000 0.658 88 A CB 1.285 20.227 19.000 -0.097 0.000 1.285 88 A HN 0.317 nan 8.150 nan 0.000 0.427 89 P HA 0.248 nan 4.420 nan 0.000 0.235 89 P C -0.762 176.056 177.300 -0.804 0.000 1.720 89 P CA 0.309 62.565 63.100 -1.407 0.000 1.003 89 P CB -0.471 30.123 31.700 -1.842 0.000 1.968 90 L N 1.983 123.090 121.223 -0.194 0.000 2.265 90 L HA 0.375 4.708 4.340 -0.011 0.000 0.289 90 L C -0.000 177.007 176.870 0.230 0.000 1.033 90 L CA -0.048 54.894 54.840 0.170 0.000 0.814 90 L CB 1.154 43.382 42.059 0.282 0.000 1.203 90 L HN -0.080 nan 8.230 nan 0.000 0.423 91 T N 6.025 120.679 114.554 0.166 0.000 2.884 91 T HA 0.387 4.730 4.350 -0.011 0.000 0.298 91 T C 0.505 175.037 174.700 -0.280 0.000 0.998 91 T CA -0.071 62.041 62.100 0.021 0.000 1.124 91 T CB 0.361 69.213 68.868 -0.025 0.000 0.931 91 T HN 0.412 nan 8.240 nan 0.000 0.531 92 I N 4.213 124.436 120.570 -0.578 0.000 2.379 92 I HA 0.242 4.406 4.170 -0.011 0.000 0.290 92 I C 1.059 176.869 176.117 -0.511 0.000 1.063 92 I CA -0.165 60.498 61.300 -1.062 0.000 1.351 92 I CB 0.126 37.639 38.000 -0.811 0.000 1.410 92 I HN 0.734 nan 8.210 nan 0.000 0.505 93 T N 2.676 117.022 114.554 -0.346 0.000 2.901 93 T HA 0.345 4.688 4.350 -0.011 0.000 0.293 93 T C 0.380 175.080 174.700 -0.001 0.000 1.084 93 T CA -0.848 61.192 62.100 -0.099 0.000 1.008 93 T CB 1.981 70.848 68.868 -0.002 0.000 1.170 93 T HN 0.338 nan 8.240 nan 0.000 0.509 94 L N 1.969 123.201 121.223 0.016 0.000 2.044 94 L HA 0.158 4.492 4.340 -0.011 0.000 0.205 94 L C 2.606 179.531 176.870 0.092 0.000 1.075 94 L CA 1.676 56.541 54.840 0.042 0.000 0.747 94 L CB -0.776 41.295 42.059 0.020 0.000 0.903 94 L HN 0.702 nan 8.230 nan 0.000 0.435 95 V N -0.299 119.688 119.914 0.122 0.000 2.568 95 V HA -0.277 3.836 4.120 -0.011 0.000 0.253 95 V C 2.672 178.940 176.094 0.290 0.000 1.072 95 V CA 1.910 64.336 62.300 0.210 0.000 1.084 95 V CB -0.399 31.550 31.823 0.211 0.000 0.676 95 V HN 0.529 nan 8.190 nan 0.000 0.469 96 R N -0.496 120.140 120.500 0.225 0.000 2.075 96 R HA -0.034 4.299 4.340 -0.011 0.000 0.220 96 R C 2.235 178.599 176.300 0.108 0.000 1.118 96 R CA 1.172 57.346 56.100 0.123 0.000 0.986 96 R CB -0.263 30.218 30.300 0.302 0.000 0.884 96 R HN 0.524 nan 8.270 nan 0.000 0.439 97 E N 1.185 121.531 120.200 0.244 0.000 2.401 97 E HA -0.197 4.147 4.350 -0.011 0.000 0.199 97 E C 1.335 177.970 176.600 0.059 0.000 1.023 97 E CA 1.079 57.609 56.400 0.217 0.000 0.859 97 E CB 0.136 29.965 29.700 0.214 0.000 0.780 97 E HN 0.130 nan 8.360 nan 0.000 0.523 98 E N -0.734 119.490 120.200 0.040 0.000 2.047 98 E HA -0.122 4.221 4.350 -0.011 0.000 0.191 98 E C 1.919 178.490 176.600 -0.049 0.000 0.987 98 E CA 1.637 58.045 56.400 0.014 0.000 0.799 98 E CB 0.083 29.819 29.700 0.059 0.000 0.752 98 E HN 0.355 nan 8.360 nan 0.000 0.449 99 V N -1.594 118.237 119.914 -0.137 0.000 3.661 99 V HA 0.321 4.435 4.120 -0.011 0.000 0.271 99 V C 0.838 176.740 176.094 -0.320 0.000 1.315 99 V CA 0.050 62.203 62.300 -0.245 0.000 1.072 99 V CB -0.442 31.149 31.823 -0.386 0.000 0.830 99 V HN 0.178 nan 8.190 nan 0.000 0.443 100 I N -2.460 117.918 120.570 -0.319 0.000 3.074 100 I HA 0.708 4.871 4.170 -0.011 0.000 0.310 100 I C -1.647 174.289 176.117 -0.301 0.000 1.153 100 I CA -0.807 60.276 61.300 -0.363 0.000 0.993 100 I CB 2.381 40.067 38.000 -0.523 0.000 1.237 100 I HN -0.135 nan 8.210 nan 0.000 0.443 101 D N 2.478 122.703 120.400 -0.292 0.000 2.193 101 D HA 0.525 5.158 4.640 -0.011 0.000 0.249 101 D C -1.271 174.847 176.300 -0.303 0.000 1.034 101 D CA 0.266 54.155 54.000 -0.186 0.000 0.902 101 D CB 1.928 42.666 40.800 -0.103 0.000 1.182 101 D HN 0.297 nan 8.370 nan 0.000 0.436 102 F N 0.682 120.616 119.950 -0.027 0.000 2.482 102 F HA 0.196 4.718 4.527 -0.008 0.000 0.331 102 F C 1.191 176.999 175.800 0.014 0.000 1.115 102 F CA -0.831 57.168 58.000 -0.002 0.000 0.955 102 F CB 1.455 40.452 39.000 -0.006 0.000 1.136 102 F HN 0.153 nan 8.300 nan 0.000 0.452 103 S N 2.957 118.795 115.700 0.229 0.000 2.598 103 S HA 0.216 4.680 4.470 -0.011 0.000 0.256 103 S C 0.188 174.883 174.600 0.158 0.000 1.350 103 S CA -0.963 57.338 58.200 0.170 0.000 0.984 103 S CB 0.393 63.695 63.200 0.170 0.000 0.930 103 S HN 0.417 nan 8.310 nan 0.000 0.577 104 K N 1.462 121.924 120.400 0.104 0.000 2.397 104 K HA 0.188 4.501 4.320 -0.011 0.000 0.265 104 K C -2.446 174.194 176.600 0.067 0.000 0.982 104 K CA -1.483 54.840 56.287 0.061 0.000 0.931 104 K CB -0.774 31.754 32.500 0.045 0.000 0.943 104 K HN 0.521 nan 8.250 nan 0.000 0.501 105 P HA 0.005 nan 4.420 nan 0.000 0.271 105 P C 0.269 177.551 177.300 -0.029 0.000 1.226 105 P CA -0.008 63.028 63.100 -0.107 0.000 0.765 105 P CB -0.014 31.573 31.700 -0.188 0.000 0.835 106 F N 1.673 121.667 119.950 0.074 0.000 2.664 106 F HA 0.412 4.933 4.527 -0.010 0.000 0.296 106 F C 0.596 176.456 175.800 0.099 0.000 1.125 106 F CA -0.047 58.019 58.000 0.109 0.000 1.444 106 F CB 0.058 39.167 39.000 0.180 0.000 1.114 106 F HN 0.132 nan 8.300 nan 0.000 0.576 107 M N 0.820 120.258 119.600 -0.270 0.000 2.471 107 M HA 0.404 4.878 4.480 -0.011 0.000 0.284 107 M C -1.189 174.854 176.300 -0.429 0.000 1.203 107 M CA -0.657 54.510 55.300 -0.222 0.000 0.915 107 M CB 2.159 34.705 32.600 -0.089 0.000 1.734 107 M HN 0.097 nan 8.290 nan 0.000 0.485 108 S N 4.684 120.175 115.700 -0.349 0.000 2.651 108 S HA 0.938 5.401 4.470 -0.011 0.000 0.291 108 S C -0.938 173.408 174.600 -0.423 0.000 1.141 108 S CA -0.704 57.270 58.200 -0.377 0.000 1.027 108 S CB 1.844 64.896 63.200 -0.247 0.000 1.043 108 S HN 0.814 nan 8.310 nan 0.000 0.530 109 L N -1.548 119.421 121.223 -0.424 0.000 2.671 109 L HA 0.972 5.306 4.340 -0.011 0.000 0.259 109 L C -0.548 176.147 176.870 -0.292 0.000 1.021 109 L CA -0.523 54.103 54.840 -0.357 0.000 0.871 109 L CB 1.021 42.799 42.059 -0.469 0.000 1.472 109 L HN 1.025 nan 8.230 nan 0.000 0.410 110 G N 0.613 109.274 108.800 -0.232 0.000 2.642 110 G HA2 0.660 4.613 3.960 -0.011 0.000 0.293 110 G HA3 0.660 4.613 3.960 -0.011 0.000 0.293 110 G C -0.989 173.763 174.900 -0.245 0.000 1.341 110 G CA -0.898 44.049 45.100 -0.255 0.000 0.916 110 G HN 0.653 nan 8.290 nan 0.000 0.474 111 I N 1.485 121.846 120.570 -0.348 0.000 2.648 111 I HA 0.309 4.473 4.170 -0.011 0.000 0.284 111 I C 0.916 176.911 176.117 -0.203 0.000 1.153 111 I CA 0.467 61.580 61.300 -0.312 0.000 1.426 111 I CB 1.119 38.799 38.000 -0.533 0.000 1.381 111 I HN 0.593 nan 8.210 nan 0.000 0.571 112 S N 6.156 121.786 115.700 -0.116 0.000 2.685 112 S HA 0.750 5.213 4.470 -0.011 0.000 0.282 112 S C -0.827 173.749 174.600 -0.041 0.000 1.159 112 S CA -0.944 57.220 58.200 -0.061 0.000 0.833 112 S CB 1.787 64.968 63.200 -0.031 0.000 1.151 112 S HN 0.400 nan 8.310 nan 0.000 0.485 113 I N 1.455 122.014 120.570 -0.019 0.000 2.436 113 I HA 0.432 4.595 4.170 -0.011 0.000 0.289 113 I C -0.522 175.601 176.117 0.011 0.000 1.010 113 I CA -0.537 60.750 61.300 -0.023 0.000 1.098 113 I CB 1.919 39.898 38.000 -0.034 0.000 1.266 113 I HN 0.709 nan 8.210 nan 0.000 0.434 114 M N 8.537 128.162 119.600 0.041 0.000 2.268 114 M HA 0.655 5.129 4.480 -0.011 0.000 0.344 114 M C -1.297 175.048 176.300 0.074 0.000 1.106 114 M CA -0.515 54.837 55.300 0.086 0.000 1.010 114 M CB 1.476 34.177 32.600 0.169 0.000 1.649 114 M HN 0.627 nan 8.290 nan 0.000 0.443 115 I N 0.852 121.457 120.570 0.058 0.000 2.846 115 I HA 0.566 4.729 4.170 -0.011 0.000 0.307 115 I C -0.725 175.428 176.117 0.060 0.000 1.053 115 I CA -1.122 60.207 61.300 0.048 0.000 1.050 115 I CB 1.792 39.804 38.000 0.020 0.000 1.239 115 I HN 0.705 nan 8.210 nan 0.000 0.439 116 K N 3.210 123.647 120.400 0.063 0.000 2.448 116 K HA 0.136 4.449 4.320 -0.011 0.000 0.278 116 K C -0.256 176.366 176.600 0.037 0.000 1.009 116 K CA -0.189 56.130 56.287 0.053 0.000 0.995 116 K CB 0.573 33.106 32.500 0.056 0.000 0.917 116 K HN 0.579 nan 8.250 nan 0.000 0.481 117 K N 1.522 121.941 120.400 0.032 0.000 2.504 117 K HA -0.128 4.185 4.320 -0.011 0.000 0.278 117 K C 0.840 177.452 176.600 0.021 0.000 1.025 117 K CA 1.186 57.487 56.287 0.024 0.000 1.093 117 K CB 0.175 32.687 32.500 0.020 0.000 0.873 117 K HN 0.969 nan 8.250 nan 0.000 0.483 118 G N 2.289 111.099 108.800 0.017 0.000 2.232 118 G HA2 -0.245 3.708 3.960 -0.011 0.000 0.226 118 G HA3 -0.245 3.708 3.960 -0.011 0.000 0.226 118 G C 0.210 175.117 174.900 0.012 0.000 0.996 118 G CA -0.069 45.039 45.100 0.014 0.000 0.626 118 G HN 0.581 nan 8.290 nan 0.000 0.509 119 T N 4.339 118.901 114.554 0.015 0.000 2.831 119 T HA 0.416 4.759 4.350 -0.011 0.000 0.291 119 T C -1.564 173.136 174.700 0.001 0.000 0.981 119 T CA 0.461 62.567 62.100 0.010 0.000 1.174 119 T CB 1.375 70.251 68.868 0.013 0.000 0.929 119 T HN 0.275 nan 8.240 nan 0.000 0.532 120 P HA 0.260 nan 4.420 nan 0.000 0.235 120 P C -0.855 176.434 177.300 -0.020 0.000 1.765 120 P CA -0.070 63.025 63.100 -0.008 0.000 1.034 120 P CB -0.259 31.437 31.700 -0.007 0.000 1.984 121 I N 1.639 122.195 120.570 -0.023 0.000 2.512 121 I HA 0.195 4.358 4.170 -0.011 0.000 0.287 121 I C 0.885 176.985 176.117 -0.030 0.000 1.069 121 I CA -0.550 60.726 61.300 -0.040 0.000 1.056 121 I CB 2.275 40.237 38.000 -0.064 0.000 1.229 121 I HN 0.079 nan 8.210 nan 0.000 0.429 122 E N 3.069 123.253 120.200 -0.028 0.000 2.511 122 E HA 0.141 4.484 4.350 -0.011 0.000 0.209 122 E C 0.070 176.661 176.600 -0.015 0.000 0.986 122 E CA 0.051 56.442 56.400 -0.016 0.000 0.974 122 E CB 0.967 30.660 29.700 -0.011 0.000 1.030 122 E HN 0.686 nan 8.360 nan 0.000 0.490 123 S N -1.381 114.304 115.700 -0.025 0.000 2.636 123 S HA 0.576 5.040 4.470 -0.011 0.000 0.268 123 S C 0.533 175.120 174.600 -0.021 0.000 1.159 123 S CA -0.387 57.807 58.200 -0.010 0.000 0.815 123 S CB 1.161 64.362 63.200 0.002 0.000 1.130 123 S HN -0.039 nan 8.310 nan 0.000 0.471 124 A N 0.604 123.445 122.820 0.035 0.000 1.898 124 A HA 0.034 4.347 4.320 -0.011 0.000 0.216 124 A C 1.927 179.532 177.584 0.036 0.000 1.181 124 A CA 1.714 53.797 52.037 0.077 0.000 0.620 124 A CB -1.189 17.994 19.000 0.304 0.000 0.819 124 A HN 0.953 nan 8.150 nan 0.000 0.442 125 E N 0.032 120.248 120.200 0.027 0.000 2.070 125 E HA -0.280 4.063 4.350 -0.011 0.000 0.197 125 E C 1.331 177.912 176.600 -0.032 0.000 1.004 125 E CA 1.611 58.007 56.400 -0.008 0.000 0.805 125 E CB -0.174 29.517 29.700 -0.016 0.000 0.744 125 E HN 0.540 nan 8.360 nan 0.000 0.451 126 D N 0.500 120.874 120.400 -0.044 0.000 2.133 126 D HA -0.193 4.440 4.640 -0.011 0.000 0.195 126 D C 2.095 178.333 176.300 -0.104 0.000 0.997 126 D CA 0.878 54.841 54.000 -0.061 0.000 0.840 126 D CB -0.323 40.443 40.800 -0.056 0.000 0.947 126 D HN 0.268 nan 8.370 nan 0.000 0.452 127 L N 0.866 121.982 121.223 -0.178 0.000 2.017 127 L HA -0.170 4.163 4.340 -0.011 0.000 0.208 127 L C 2.504 179.233 176.870 -0.235 0.000 1.073 127 L CA 1.503 56.129 54.840 -0.356 0.000 0.745 127 L CB -0.561 41.064 42.059 -0.723 0.000 0.894 127 L HN 0.101 nan 8.230 nan 0.000 0.432 128 S N -0.829 114.807 115.700 -0.107 0.000 2.474 128 S HA -0.158 4.306 4.470 -0.011 0.000 0.235 128 S C 1.582 176.191 174.600 0.015 0.000 0.997 128 S CA 0.801 59.024 58.200 0.038 0.000 0.949 128 S CB -0.234 63.017 63.200 0.087 0.000 0.766 128 S HN 0.389 nan 8.310 nan 0.000 0.517 129 K N 0.859 121.246 120.400 -0.021 0.000 2.437 129 K HA 0.201 4.515 4.320 -0.011 0.000 0.205 129 K C 0.044 176.627 176.600 -0.027 0.000 1.026 129 K CA -0.136 56.140 56.287 -0.017 0.000 1.153 129 K CB 0.390 32.879 32.500 -0.019 0.000 0.863 129 K HN 0.686 nan 8.250 nan 0.000 0.502 130 Q N -1.878 117.897 119.800 -0.042 0.000 2.626 130 Q HA 0.294 4.627 4.340 -0.011 0.000 0.300 130 Q C 0.215 176.171 176.000 -0.074 0.000 0.988 130 Q CA -0.880 54.895 55.803 -0.045 0.000 0.761 130 Q CB 1.104 29.817 28.738 -0.042 0.000 1.494 130 Q HN -0.030 nan 8.270 nan 0.000 0.439 131 T N -4.672 109.844 114.554 -0.064 0.000 3.041 131 T HA 0.268 4.612 4.350 -0.011 0.000 0.276 131 T C 0.808 175.483 174.700 -0.043 0.000 0.948 131 T CA 0.294 62.341 62.100 -0.088 0.000 0.885 131 T CB 0.048 68.888 68.868 -0.046 0.000 1.175 131 T HN 0.552 nan 8.240 nan 0.000 0.529 132 E N 0.884 121.073 120.200 -0.019 0.000 2.072 132 E HA 0.170 4.513 4.350 -0.011 0.000 0.190 132 E C -0.104 176.511 176.600 0.025 0.000 0.982 132 E CA 0.623 57.027 56.400 0.005 0.000 0.803 132 E CB 0.053 29.756 29.700 0.005 0.000 0.755 132 E HN 0.579 nan 8.360 nan 0.000 0.453 133 I N 1.415 121.999 120.570 0.023 0.000 2.304 133 I HA 0.180 4.344 4.170 -0.011 0.000 0.291 133 I C 0.059 176.238 176.117 0.104 0.000 1.018 133 I CA -0.683 60.653 61.300 0.059 0.000 1.260 133 I CB 1.454 39.471 38.000 0.028 0.000 1.390 133 I HN 0.006 nan 8.210 nan 0.000 0.475 134 A N 7.098 130.010 122.820 0.153 0.000 2.313 134 A HA 0.669 4.982 4.320 -0.011 0.000 0.261 134 A C -0.815 176.872 177.584 0.171 0.000 1.090 134 A CA 0.056 52.209 52.037 0.195 0.000 0.807 134 A CB 0.363 19.548 19.000 0.309 0.000 1.055 134 A HN 0.732 nan 8.150 nan 0.000 0.492 135 Y N -2.539 117.772 120.300 0.018 0.000 2.624 135 Y HA 0.738 5.284 4.550 -0.008 0.000 0.334 135 Y C -0.026 175.820 175.900 -0.090 0.000 1.155 135 Y CA -0.520 57.410 58.100 -0.284 0.000 1.046 135 Y CB 0.747 39.057 38.460 -0.250 0.000 1.316 135 Y HN 1.148 nan 8.280 nan 0.000 0.457 136 G N -0.047 108.744 108.800 -0.014 0.000 2.682 136 G HA2 0.611 4.565 3.960 -0.011 0.000 0.303 136 G HA3 0.611 4.565 3.960 -0.011 0.000 0.303 136 G C -1.324 173.691 174.900 0.191 0.000 1.341 136 G CA -0.393 44.737 45.100 0.049 0.000 0.784 136 G HN 1.165 nan 8.290 nan 0.000 0.497 137 T N -2.500 112.259 114.554 0.342 0.000 2.858 137 T HA 0.693 5.036 4.350 -0.011 0.000 0.285 137 T C -0.600 174.431 174.700 0.551 0.000 1.052 137 T CA -0.663 61.628 62.100 0.319 0.000 1.009 137 T CB 1.591 70.655 68.868 0.328 0.000 1.241 137 T HN 0.840 nan 8.240 nan 0.000 0.542 138 L N 1.700 123.169 121.223 0.410 0.000 2.426 138 L HA 0.376 4.709 4.340 -0.011 0.000 0.271 138 L C -0.028 177.010 176.870 0.280 0.000 1.169 138 L CA 0.134 55.203 54.840 0.382 0.000 0.836 138 L CB 0.004 42.241 42.059 0.298 0.000 1.112 138 L HN 0.635 nan 8.230 nan 0.000 0.465 139 D N 2.017 122.555 120.400 0.230 0.000 2.371 139 D HA 0.094 4.727 4.640 -0.011 0.000 0.242 139 D C 0.461 176.834 176.300 0.121 0.000 1.218 139 D CA 0.459 54.525 54.000 0.111 0.000 0.945 139 D CB 0.826 41.681 40.800 0.092 0.000 1.137 139 D HN 0.678 nan 8.370 nan 0.000 0.464 140 S N -0.968 114.777 115.700 0.076 0.000 3.549 140 S HA -0.086 4.377 4.470 -0.011 0.000 0.366 140 S C 0.328 175.019 174.600 0.152 0.000 1.012 140 S CA 0.696 58.960 58.200 0.106 0.000 1.141 140 S CB -1.237 62.041 63.200 0.129 0.000 0.910 140 S HN 0.789 nan 8.310 nan 0.000 0.471 141 G N 0.199 109.061 108.800 0.102 0.000 2.682 141 G HA2 0.616 4.569 3.960 -0.011 0.000 0.290 141 G HA3 0.616 4.569 3.960 -0.011 0.000 0.290 141 G C 0.499 175.418 174.900 0.032 0.000 1.425 141 G CA 0.080 45.216 45.100 0.061 0.000 0.807 141 G HN 0.649 nan 8.290 nan 0.000 0.482 142 S N -1.057 114.637 115.700 -0.010 0.000 2.423 142 S HA -0.105 4.358 4.470 -0.011 0.000 0.231 142 S C 2.023 176.630 174.600 0.011 0.000 1.014 142 S CA 2.286 60.484 58.200 -0.002 0.000 0.965 142 S CB -0.479 62.699 63.200 -0.036 0.000 0.785 142 S HN 0.494 nan 8.310 nan 0.000 0.495 143 T N 2.343 116.900 114.554 0.005 0.000 2.674 143 T HA -0.055 4.289 4.350 -0.011 0.000 0.265 143 T C 1.753 176.605 174.700 0.254 0.000 1.039 143 T CA 1.648 63.791 62.100 0.073 0.000 1.150 143 T CB -0.382 68.509 68.868 0.038 0.000 0.864 143 T HN 0.567 nan 8.240 nan 0.000 0.427 144 K N 1.052 121.580 120.400 0.212 0.000 2.044 144 K HA -0.237 4.076 4.320 -0.011 0.000 0.210 144 K C 2.390 179.014 176.600 0.040 0.000 1.049 144 K CA 2.013 58.432 56.287 0.221 0.000 0.927 144 K CB -0.129 32.439 32.500 0.113 0.000 0.713 144 K HN 0.553 nan 8.250 nan 0.000 0.443 145 E N -0.267 119.924 120.200 -0.015 0.000 2.110 145 E HA -0.235 4.108 4.350 -0.011 0.000 0.193 145 E C 1.933 178.454 176.600 -0.132 0.000 0.988 145 E CA 1.133 57.463 56.400 -0.116 0.000 0.804 145 E CB -0.388 29.280 29.700 -0.052 0.000 0.745 145 E HN 0.413 nan 8.360 nan 0.000 0.458 146 F N 0.469 120.300 119.950 -0.199 0.000 2.091 146 F HA -0.214 4.310 4.527 -0.005 0.000 0.299 146 F C 1.595 177.169 175.800 -0.376 0.000 1.103 146 F CA 1.812 59.626 58.000 -0.310 0.000 1.228 146 F CB -0.284 38.470 39.000 -0.411 0.000 0.984 146 F HN 0.025 nan 8.300 nan 0.000 0.477 147 F N 0.257 120.147 119.950 -0.101 0.000 2.163 147 F HA -0.013 4.506 4.527 -0.013 0.000 0.297 147 F C 2.699 178.154 175.800 -0.576 0.000 1.094 147 F CA 1.559 59.479 58.000 -0.133 0.000 1.290 147 F CB -0.868 38.306 39.000 0.290 0.000 1.017 147 F HN -0.175 nan 8.300 nan 0.000 0.483 148 R N 0.394 120.302 120.500 -0.988 0.000 2.091 148 R HA -0.151 4.183 4.340 -0.011 0.000 0.238 148 R C 1.792 177.663 176.300 -0.716 0.000 1.136 148 R CA 1.396 56.550 56.100 -1.576 0.000 0.959 148 R CB 0.012 29.604 30.300 -1.180 0.000 0.856 148 R HN 0.045 nan 8.270 nan 0.000 0.437 149 R N 0.041 120.259 120.500 -0.470 0.000 2.317 149 R HA 0.142 4.476 4.340 -0.011 0.000 0.208 149 R C 0.585 176.716 176.300 -0.281 0.000 0.914 149 R CA 0.047 55.965 56.100 -0.303 0.000 1.060 149 R CB -0.083 30.074 30.300 -0.239 0.000 1.015 149 R HN 0.018 nan 8.270 nan 0.000 0.498 150 S N 1.157 116.647 115.700 -0.350 0.000 2.549 150 S HA 0.099 4.563 4.470 -0.011 0.000 0.283 150 S C 0.754 175.284 174.600 -0.116 0.000 1.320 150 S CA -0.029 57.985 58.200 -0.310 0.000 1.058 150 S CB 0.680 63.665 63.200 -0.357 0.000 0.882 150 S HN 0.159 nan 8.310 nan 0.000 0.498 151 K N 3.654 123.998 120.400 -0.094 0.000 2.373 151 K HA 0.325 4.638 4.320 -0.011 0.000 0.202 151 K C -0.044 176.536 176.600 -0.032 0.000 1.025 151 K CA -0.050 56.211 56.287 -0.043 0.000 1.115 151 K CB 0.285 32.758 32.500 -0.046 0.000 0.858 151 K HN 0.573 nan 8.250 nan 0.000 0.525 152 I N 0.895 121.445 120.570 -0.033 0.000 2.581 152 I HA 0.029 4.193 4.170 -0.011 0.000 0.288 152 I C 1.582 177.636 176.117 -0.105 0.000 1.047 152 I CA -0.202 61.043 61.300 -0.090 0.000 1.374 152 I CB 1.385 39.286 38.000 -0.164 0.000 1.423 152 I HN 0.099 nan 8.210 nan 0.000 0.549 153 A N 5.329 128.066 122.820 -0.138 0.000 1.845 153 A HA -0.105 4.208 4.320 -0.011 0.000 0.215 153 A C 2.125 179.668 177.584 -0.069 0.000 1.195 153 A CA 1.489 53.479 52.037 -0.078 0.000 0.616 153 A CB -0.778 18.179 19.000 -0.072 0.000 0.832 153 A HN 0.613 nan 8.150 nan 0.000 0.443 154 V N -0.758 119.038 119.914 -0.197 0.000 2.343 154 V HA -0.235 3.878 4.120 -0.011 0.000 0.247 154 V C 2.341 178.506 176.094 0.119 0.000 1.051 154 V CA 2.047 64.278 62.300 -0.114 0.000 1.036 154 V CB -1.022 30.665 31.823 -0.227 0.000 0.654 154 V HN 0.554 nan 8.190 nan 0.000 0.451 155 F N 0.240 120.316 119.950 0.211 0.000 2.367 155 F HA -0.008 4.510 4.527 -0.015 0.000 0.298 155 F C 2.180 178.207 175.800 0.378 0.000 1.094 155 F CA 0.947 59.159 58.000 0.353 0.000 1.409 155 F CB -0.900 38.164 39.000 0.107 0.000 1.064 155 F HN 0.248 nan 8.300 nan 0.000 0.528 156 D N 0.590 121.210 120.400 0.367 0.000 2.123 156 D HA -0.155 4.478 4.640 -0.011 0.000 0.200 156 D C 2.204 178.704 176.300 0.334 0.000 0.976 156 D CA 1.139 55.337 54.000 0.329 0.000 0.831 156 D CB -0.080 40.830 40.800 0.183 0.000 0.974 156 D HN 0.161 nan 8.370 nan 0.000 0.469 157 K N -0.395 120.156 120.400 0.252 0.000 2.044 157 K HA -0.162 4.151 4.320 -0.011 0.000 0.210 157 K C 2.312 179.095 176.600 0.305 0.000 1.049 157 K CA 1.415 57.836 56.287 0.223 0.000 0.927 157 K CB -0.110 32.482 32.500 0.154 0.000 0.713 157 K HN 0.170 nan 8.250 nan 0.000 0.443 158 M N -0.491 119.356 119.600 0.412 0.000 2.108 158 M HA -0.232 4.242 4.480 -0.011 0.000 0.261 158 M C 2.137 178.696 176.300 0.431 0.000 1.066 158 M CA 1.699 57.298 55.300 0.499 0.000 1.107 158 M CB -0.491 32.462 32.600 0.588 0.000 1.356 158 M HN 0.464 nan 8.290 nan 0.000 0.406 159 W N 1.171 122.657 121.300 0.310 0.000 2.409 159 W HA -0.152 4.501 4.660 -0.012 0.000 0.299 159 W C 1.740 178.351 176.519 0.154 0.000 1.203 159 W CA 1.727 59.216 57.345 0.241 0.000 1.298 159 W CB -0.358 29.275 29.460 0.287 0.000 1.127 159 W HN 0.169 nan 8.180 nan 0.000 0.528 160 T N 0.772 115.340 114.554 0.023 0.000 2.684 160 T HA -0.335 4.009 4.350 -0.011 0.000 0.267 160 T C 1.369 175.972 174.700 -0.161 0.000 1.036 160 T CA 2.149 64.187 62.100 -0.105 0.000 1.148 160 T CB -1.113 67.794 68.868 0.066 0.000 0.863 160 T HN 0.360 nan 8.240 nan 0.000 0.436 161 Y N 1.741 121.962 120.300 -0.131 0.000 2.070 161 Y HA -0.180 4.363 4.550 -0.011 0.000 0.280 161 Y C 2.354 178.057 175.900 -0.328 0.000 1.148 161 Y CA 1.413 59.398 58.100 -0.191 0.000 1.125 161 Y CB -0.548 37.815 38.460 -0.162 0.000 0.975 161 Y HN 0.102 nan 8.280 nan 0.000 0.492 162 M N 0.619 119.803 119.600 -0.693 0.000 2.117 162 M HA -0.213 4.261 4.480 -0.011 0.000 0.262 162 M C 2.318 178.136 176.300 -0.803 0.000 1.065 162 M CA 2.293 57.046 55.300 -0.912 0.000 1.114 162 M CB -0.407 31.926 32.600 -0.446 0.000 1.361 162 M HN 0.416 nan 8.290 nan 0.000 0.408 163 R N -0.092 119.920 120.500 -0.814 0.000 2.148 163 R HA -0.053 4.281 4.340 -0.011 0.000 0.227 163 R C 1.412 177.510 176.300 -0.337 0.000 1.103 163 R CA 1.739 57.460 56.100 -0.632 0.000 0.983 163 R CB -0.539 29.170 30.300 -0.984 0.000 0.874 163 R HN 0.367 nan 8.270 nan 0.000 0.451 164 S N -0.738 114.724 115.700 -0.397 0.000 2.730 164 S HA 0.467 4.931 4.470 -0.011 0.000 0.244 164 S C 0.450 174.869 174.600 -0.303 0.000 1.022 164 S CA -0.410 57.628 58.200 -0.269 0.000 1.014 164 S CB 0.848 63.929 63.200 -0.198 0.000 0.963 164 S HN 0.418 nan 8.310 nan 0.000 0.540 165 A N 1.892 124.418 122.820 -0.489 0.000 2.371 165 A HA 0.590 4.903 4.320 -0.011 0.000 0.257 165 A C 0.203 177.622 177.584 -0.275 0.000 1.089 165 A CA -0.245 51.503 52.037 -0.482 0.000 0.794 165 A CB 0.347 18.789 19.000 -0.929 0.000 1.029 165 A HN 0.458 nan 8.150 nan 0.000 0.488 166 E N 2.052 122.155 120.200 -0.162 0.000 2.248 166 E HA 0.435 4.778 4.350 -0.011 0.000 0.267 166 E C -2.200 174.361 176.600 -0.065 0.000 0.877 166 E CA -1.463 54.877 56.400 -0.100 0.000 0.759 166 E CB 1.303 30.963 29.700 -0.066 0.000 1.182 166 E HN 0.713 nan 8.360 nan 0.000 0.418 167 P HA 0.031 nan 4.420 nan 0.000 0.274 167 P C 0.115 177.351 177.300 -0.107 0.000 1.260 167 P CA -0.452 62.606 63.100 -0.070 0.000 0.793 167 P CB 0.507 32.173 31.700 -0.058 0.000 1.048 168 S N -0.848 114.799 115.700 -0.088 0.000 2.558 168 S HA 0.015 4.479 4.470 -0.011 0.000 0.291 168 S C 1.144 175.639 174.600 -0.176 0.000 1.306 168 S CA -0.171 57.965 58.200 -0.107 0.000 1.056 168 S CB -0.171 63.037 63.200 0.013 0.000 0.836 168 S HN 0.361 nan 8.310 nan 0.000 0.504 169 V N 2.979 122.668 119.914 -0.374 0.000 3.621 169 V HA 0.468 4.582 4.120 -0.011 0.000 0.285 169 V C -0.075 175.887 176.094 -0.219 0.000 1.346 169 V CA -0.168 61.963 62.300 -0.282 0.000 1.104 169 V CB -0.886 30.716 31.823 -0.369 0.000 0.913 169 V HN 0.585 nan 8.190 nan 0.000 0.432 170 F N 1.905 121.912 119.950 0.095 0.000 2.385 170 F HA 0.737 5.257 4.527 -0.012 0.000 0.336 170 F C 0.240 176.109 175.800 0.114 0.000 1.100 170 F CA -1.027 57.057 58.000 0.139 0.000 1.116 170 F CB 1.674 40.735 39.000 0.101 0.000 1.166 170 F HN 0.044 nan 8.300 nan 0.000 0.511 171 V N 1.143 121.276 119.914 0.365 0.000 2.864 171 V HA 0.625 4.738 4.120 -0.011 0.000 0.314 171 V C 0.549 176.769 176.094 0.209 0.000 1.073 171 V CA -1.010 61.416 62.300 0.210 0.000 0.956 171 V CB 2.239 34.138 31.823 0.127 0.000 1.023 171 V HN 0.743 nan 8.190 nan 0.000 0.435 172 R N 0.991 121.573 120.500 0.137 0.000 2.140 172 R HA 0.193 4.527 4.340 -0.011 0.000 0.213 172 R C 0.862 177.248 176.300 0.143 0.000 1.059 172 R CA 1.368 57.545 56.100 0.128 0.000 1.000 172 R CB 0.187 30.537 30.300 0.084 0.000 0.910 172 R HN 0.999 nan 8.270 nan 0.000 0.455 173 T N -3.812 110.817 114.554 0.125 0.000 2.906 173 T HA 0.271 4.615 4.350 -0.011 0.000 0.295 173 T C 0.902 175.685 174.700 0.139 0.000 1.075 173 T CA -0.666 61.516 62.100 0.138 0.000 1.005 173 T CB 2.202 71.123 68.868 0.089 0.000 1.136 173 T HN -0.139 nan 8.240 nan 0.000 0.498 174 T N 1.348 116.015 114.554 0.189 0.000 2.746 174 T HA -0.018 4.325 4.350 -0.011 0.000 0.267 174 T C 2.422 177.161 174.700 0.065 0.000 1.039 174 T CA 1.545 63.764 62.100 0.199 0.000 1.142 174 T CB -0.825 68.209 68.868 0.278 0.000 0.866 174 T HN 0.861 nan 8.240 nan 0.000 0.444 175 A N 1.379 124.241 122.820 0.069 0.000 1.948 175 A HA -0.213 4.100 4.320 -0.011 0.000 0.220 175 A C 2.196 179.767 177.584 -0.022 0.000 1.177 175 A CA 2.069 54.127 52.037 0.034 0.000 0.636 175 A CB -0.655 18.372 19.000 0.045 0.000 0.815 175 A HN 0.574 nan 8.150 nan 0.000 0.449 176 E N -0.980 119.198 120.200 -0.037 0.000 2.072 176 E HA -0.074 4.270 4.350 -0.011 0.000 0.191 176 E C 2.143 178.630 176.600 -0.189 0.000 0.985 176 E CA 0.945 57.298 56.400 -0.079 0.000 0.801 176 E CB -0.377 29.300 29.700 -0.038 0.000 0.750 176 E HN 0.566 nan 8.360 nan 0.000 0.452 177 G N 0.135 108.721 108.800 -0.357 0.000 2.421 177 G HA2 -0.243 3.711 3.960 -0.011 0.000 0.216 177 G HA3 -0.243 3.711 3.960 -0.011 0.000 0.216 177 G C 1.658 176.277 174.900 -0.468 0.000 1.171 177 G CA 0.985 45.600 45.100 -0.808 0.000 0.775 177 G HN 0.194 nan 8.290 nan 0.000 0.543 178 V N 1.754 121.500 119.914 -0.281 0.000 2.287 178 V HA -0.176 3.937 4.120 -0.011 0.000 0.248 178 V C 3.352 179.434 176.094 -0.021 0.000 1.053 178 V CA 2.068 64.341 62.300 -0.046 0.000 1.027 178 V CB -1.029 30.809 31.823 0.026 0.000 0.646 178 V HN 0.478 nan 8.190 nan 0.000 0.447 179 A N -0.156 122.635 122.820 -0.048 0.000 1.940 179 A HA -0.279 4.034 4.320 -0.011 0.000 0.219 179 A C 2.413 179.969 177.584 -0.048 0.000 1.176 179 A CA 2.216 54.230 52.037 -0.037 0.000 0.631 179 A CB -0.558 18.415 19.000 -0.045 0.000 0.814 179 A HN 0.513 nan 8.150 nan 0.000 0.446 180 R N -0.653 119.791 120.500 -0.093 0.000 2.090 180 R HA -0.032 4.302 4.340 -0.011 0.000 0.228 180 R C 1.936 178.253 176.300 0.029 0.000 1.110 180 R CA 1.368 57.384 56.100 -0.140 0.000 0.973 180 R CB -0.334 29.715 30.300 -0.419 0.000 0.869 180 R HN 0.288 nan 8.270 nan 0.000 0.440 181 V N 1.079 121.093 119.914 0.168 0.000 2.287 181 V HA -0.282 3.831 4.120 -0.011 0.000 0.248 181 V C 2.383 178.544 176.094 0.111 0.000 1.053 181 V CA 2.090 64.520 62.300 0.217 0.000 1.027 181 V CB -0.491 31.454 31.823 0.204 0.000 0.646 181 V HN 0.378 nan 8.190 nan 0.000 0.447 182 R N -0.056 120.484 120.500 0.067 0.000 2.092 182 R HA -0.096 4.237 4.340 -0.011 0.000 0.231 182 R C 1.946 178.265 176.300 0.031 0.000 1.119 182 R CA 1.230 57.355 56.100 0.043 0.000 0.970 182 R CB -0.152 30.164 30.300 0.028 0.000 0.864 182 R HN 0.480 nan 8.270 nan 0.000 0.440 183 K N -0.675 119.737 120.400 0.020 0.000 2.372 183 K HA 0.172 4.485 4.320 -0.011 0.000 0.200 183 K C 0.724 177.330 176.600 0.010 0.000 1.022 183 K CA 0.030 56.322 56.287 0.007 0.000 1.125 183 K CB 1.020 33.513 32.500 -0.011 0.000 0.855 183 K HN -0.089 nan 8.250 nan 0.000 0.524 184 S N 0.779 116.499 115.700 0.033 0.000 2.554 184 S HA 0.112 4.575 4.470 -0.011 0.000 0.226 184 S C -0.207 174.428 174.600 0.057 0.000 0.980 184 S CA -0.261 57.966 58.200 0.046 0.000 0.939 184 S CB 0.120 63.373 63.200 0.088 0.000 0.832 184 S HN 0.241 nan 8.310 nan 0.000 0.486 185 K N 0.556 120.985 120.400 0.048 0.000 3.069 185 K HA -0.208 4.106 4.320 -0.011 0.000 0.267 185 K C 0.749 177.377 176.600 0.047 0.000 1.082 185 K CA 0.338 56.649 56.287 0.040 0.000 0.782 185 K CB -2.063 30.455 32.500 0.029 0.000 1.230 185 K HN 0.590 nan 8.250 nan 0.000 0.488 186 G N -0.228 108.610 108.800 0.063 0.000 2.176 186 G HA2 -0.300 3.653 3.960 -0.011 0.000 0.253 186 G HA3 -0.300 3.653 3.960 -0.011 0.000 0.253 186 G C 0.500 175.444 174.900 0.073 0.000 0.979 186 G CA 0.452 45.588 45.100 0.061 0.000 0.641 186 G HN 0.194 nan 8.290 nan 0.000 0.530 187 K N -0.765 119.693 120.400 0.097 0.000 2.372 187 K HA 0.315 4.629 4.320 -0.011 0.000 0.200 187 K C -0.246 176.471 176.600 0.195 0.000 1.022 187 K CA -0.198 56.155 56.287 0.110 0.000 1.125 187 K CB 0.511 33.062 32.500 0.085 0.000 0.855 187 K HN 0.546 nan 8.250 nan 0.000 0.524 188 Y N 0.199 120.536 120.300 0.061 0.000 2.457 188 Y HA 0.502 5.047 4.550 -0.009 0.000 0.343 188 Y C -1.481 174.488 175.900 0.114 0.000 0.994 188 Y CA -1.263 56.892 58.100 0.092 0.000 1.031 188 Y CB 1.672 40.173 38.460 0.069 0.000 1.246 188 Y HN -0.023 nan 8.280 nan 0.000 0.449 189 A N 4.911 127.527 122.820 -0.340 0.000 2.350 189 A HA 0.631 4.944 4.320 -0.011 0.000 0.324 189 A C -2.412 174.942 177.584 -0.382 0.000 1.118 189 A CA -0.559 51.340 52.037 -0.230 0.000 0.783 189 A CB 0.819 19.740 19.000 -0.131 0.000 1.236 189 A HN 0.697 nan 8.150 nan 0.000 0.457 190 Y N 1.682 121.844 120.300 -0.230 0.000 2.352 190 Y HA 0.627 5.171 4.550 -0.010 0.000 0.339 190 Y C -0.967 174.933 175.900 0.001 0.000 0.992 190 Y CA -1.128 56.917 58.100 -0.092 0.000 1.100 190 Y CB 1.443 39.968 38.460 0.109 0.000 1.192 190 Y HN 0.554 nan 8.280 nan 0.000 0.458 191 L N 7.826 128.775 121.223 -0.456 0.000 2.265 191 L HA 0.592 4.925 4.340 -0.011 0.000 0.289 191 L C -0.697 175.851 176.870 -0.537 0.000 1.033 191 L CA -0.348 54.301 54.840 -0.318 0.000 0.814 191 L CB 0.702 42.700 42.059 -0.102 0.000 1.203 191 L HN 0.647 nan 8.230 nan 0.000 0.423 192 L N -0.401 120.638 121.223 -0.307 0.000 2.502 192 L HA 0.653 4.987 4.340 -0.011 0.000 0.253 192 L C -0.847 175.983 176.870 -0.067 0.000 1.070 192 L CA -1.112 53.608 54.840 -0.200 0.000 0.871 192 L CB 1.799 43.803 42.059 -0.092 0.000 1.487 192 L HN 0.327 nan 8.230 nan 0.000 0.408 193 E N 0.582 120.777 120.200 -0.008 0.000 2.392 193 E HA 0.088 4.431 4.350 -0.011 0.000 0.264 193 E C 0.837 177.476 176.600 0.065 0.000 1.024 193 E CA 0.442 56.845 56.400 0.005 0.000 0.903 193 E CB 1.332 31.067 29.700 0.059 0.000 0.963 193 E HN 0.753 nan 8.360 nan 0.000 0.432 194 S N 1.629 117.335 115.700 0.010 0.000 2.383 194 S HA -0.247 4.216 4.470 -0.011 0.000 0.229 194 S C 1.943 176.622 174.600 0.132 0.000 1.030 194 S CA 1.751 59.974 58.200 0.038 0.000 1.002 194 S CB -0.774 62.408 63.200 -0.030 0.000 0.829 194 S HN 0.720 nan 8.310 nan 0.000 0.467 195 T N 0.985 115.639 114.554 0.167 0.000 2.652 195 T HA -0.104 4.239 4.350 -0.011 0.000 0.267 195 T C 1.791 176.838 174.700 0.579 0.000 1.039 195 T CA 1.675 63.985 62.100 0.350 0.000 1.153 195 T CB -0.665 68.456 68.868 0.422 0.000 0.863 195 T HN 0.301 nan 8.240 nan 0.000 0.428 196 M N 1.934 121.815 119.600 0.468 0.000 2.117 196 M HA 0.032 4.505 4.480 -0.011 0.000 0.262 196 M C 2.414 178.924 176.300 0.349 0.000 1.065 196 M CA 1.258 56.806 55.300 0.414 0.000 1.114 196 M CB -0.836 31.978 32.600 0.356 0.000 1.361 196 M HN 0.212 nan 8.290 nan 0.000 0.408 197 N N 0.525 119.391 118.700 0.278 0.000 2.069 197 N HA -0.191 4.542 4.740 -0.011 0.000 0.191 197 N C 1.481 177.125 175.510 0.223 0.000 1.031 197 N CA 1.726 54.907 53.050 0.218 0.000 0.852 197 N CB -0.081 38.498 38.487 0.153 0.000 1.018 197 N HN 0.470 nan 8.380 nan 0.000 0.423 198 E N -1.540 118.827 120.200 0.278 0.000 2.204 198 E HA -0.182 4.162 4.350 -0.011 0.000 0.194 198 E C 1.527 178.346 176.600 0.364 0.000 0.989 198 E CA 0.644 57.223 56.400 0.297 0.000 0.824 198 E CB -0.168 29.717 29.700 0.310 0.000 0.756 198 E HN 0.480 nan 8.360 nan 0.000 0.477 199 Y N 1.032 121.496 120.300 0.273 0.000 2.153 199 Y HA -0.134 4.407 4.550 -0.015 0.000 0.289 199 Y C 1.887 177.789 175.900 0.003 0.000 1.127 199 Y CA 1.318 59.412 58.100 -0.010 0.000 1.131 199 Y CB -0.122 38.127 38.460 -0.352 0.000 0.995 199 Y HN -0.084 nan 8.280 nan 0.000 0.505 200 I N 0.445 121.037 120.570 0.036 0.000 2.286 200 I HA -0.285 3.878 4.170 -0.011 0.000 0.248 200 I C 2.448 178.529 176.117 -0.060 0.000 1.115 200 I CA 1.819 63.091 61.300 -0.047 0.000 1.392 200 I CB -0.442 37.623 38.000 0.109 0.000 1.065 200 I HN 0.335 nan 8.210 nan 0.000 0.418 201 E N 0.666 120.875 120.200 0.014 0.000 2.160 201 E HA -0.248 4.095 4.350 -0.011 0.000 0.195 201 E C 1.421 178.006 176.600 -0.026 0.000 0.991 201 E CA 1.064 57.475 56.400 0.018 0.000 0.810 201 E CB 0.211 29.949 29.700 0.063 0.000 0.742 201 E HN 0.430 nan 8.360 nan 0.000 0.466 202 Q N 0.275 120.028 119.800 -0.077 0.000 2.204 202 Q HA 0.140 4.473 4.340 -0.011 0.000 0.209 202 Q C -0.416 175.460 176.000 -0.207 0.000 0.861 202 Q CA 0.101 55.837 55.803 -0.112 0.000 0.971 202 Q CB 0.808 29.504 28.738 -0.071 0.000 1.095 202 Q HN 0.031 nan 8.270 nan 0.000 0.486 203 R N 0.792 121.151 120.500 -0.235 0.000 2.562 203 R HA 0.398 4.731 4.340 -0.011 0.000 0.298 203 R C 0.059 176.288 176.300 -0.118 0.000 0.961 203 R CA -0.654 55.308 56.100 -0.230 0.000 0.881 203 R CB 1.433 31.533 30.300 -0.333 0.000 1.159 203 R HN -0.012 nan 8.270 nan 0.000 0.450 204 K N 2.637 122.985 120.400 -0.087 0.000 2.440 204 K HA 0.013 4.326 4.320 -0.011 0.000 0.270 204 K C -1.367 175.211 176.600 -0.036 0.000 0.980 204 K CA -0.766 55.492 56.287 -0.049 0.000 0.953 204 K CB 0.362 32.840 32.500 -0.036 0.000 0.925 204 K HN 0.298 nan 8.250 nan 0.000 0.497 205 P HA 0.102 nan 4.420 nan 0.000 0.255 205 P C -0.728 176.564 177.300 -0.012 0.000 1.427 205 P CA -0.052 63.040 63.100 -0.014 0.000 0.863 205 P CB -0.390 31.307 31.700 -0.004 0.000 1.444 206 c N 0.809 119.397 118.600 -0.020 0.000 4.365 206 c HA -0.122 4.442 4.570 -0.011 0.000 0.299 206 c C 1.161 175.250 174.090 -0.001 0.000 1.409 206 c CA 1.106 57.425 56.329 -0.016 0.000 2.007 206 c CB -2.965 39.534 42.510 -0.019 0.000 1.264 206 c HN 0.525 nan 8.230 nan 0.000 0.777 207 D N -0.533 119.871 120.400 0.006 0.000 2.433 207 D HA 0.161 4.794 4.640 -0.011 0.000 0.211 207 D C 0.553 176.869 176.300 0.027 0.000 1.114 207 D CA 0.798 54.807 54.000 0.016 0.000 0.837 207 D CB 0.003 40.813 40.800 0.016 0.000 0.984 207 D HN 0.677 nan 8.370 nan 0.000 0.505 208 T N -2.643 111.929 114.554 0.030 0.000 2.942 208 T HA 0.702 5.045 4.350 -0.011 0.000 0.289 208 T C -0.256 174.469 174.700 0.042 0.000 1.044 208 T CA -0.962 61.165 62.100 0.045 0.000 1.023 208 T CB 2.432 71.338 68.868 0.063 0.000 1.123 208 T HN 0.080 nan 8.240 nan 0.000 0.512 209 M N 1.322 120.951 119.600 0.048 0.000 2.371 209 M HA 0.438 4.912 4.480 -0.011 0.000 0.287 209 M C -1.419 174.911 176.300 0.049 0.000 1.149 209 M CA -0.750 54.577 55.300 0.044 0.000 0.929 209 M CB 2.385 35.004 32.600 0.032 0.000 1.683 209 M HN 0.867 nan 8.290 nan 0.000 0.470 210 K N 3.785 124.216 120.400 0.051 0.000 2.297 210 K HA 0.573 4.887 4.320 -0.011 0.000 0.286 210 K C -1.288 175.329 176.600 0.028 0.000 1.053 210 K CA -0.493 55.821 56.287 0.046 0.000 0.940 210 K CB 0.733 33.266 32.500 0.056 0.000 1.019 210 K HN 0.520 nan 8.250 nan 0.000 0.475 211 V N 0.639 120.563 119.914 0.017 0.000 2.789 211 V HA 0.908 5.022 4.120 -0.011 0.000 0.311 211 V C -0.069 176.027 176.094 0.003 0.000 1.073 211 V CA 0.062 62.367 62.300 0.008 0.000 0.921 211 V CB 0.857 32.681 31.823 0.001 0.000 1.009 211 V HN 1.086 nan 8.190 nan 0.000 0.426 212 G N 1.945 110.747 108.800 0.004 0.000 2.746 212 G HA2 0.401 4.354 3.960 -0.011 0.000 0.685 212 G HA3 0.401 4.354 3.960 -0.011 0.000 0.685 212 G C 0.122 175.025 174.900 0.004 0.000 1.350 212 G CA -0.093 45.011 45.100 0.006 0.000 0.837 212 G HN 2.126 nan 8.290 nan 0.000 0.564 213 G N -0.093 108.711 108.800 0.007 0.000 2.599 213 G HA2 0.509 4.462 3.960 -0.011 0.000 0.264 213 G HA3 0.509 4.462 3.960 -0.011 0.000 0.264 213 G C 0.233 175.125 174.900 -0.014 0.000 1.200 213 G CA -0.205 44.893 45.100 -0.003 0.000 0.896 213 G HN 0.836 nan 8.290 nan 0.000 0.536 214 N N -0.490 118.185 118.700 -0.041 0.000 2.479 214 N HA 0.082 4.815 4.740 -0.011 0.000 0.257 214 N C 1.387 176.843 175.510 -0.089 0.000 1.232 214 N CA -0.303 52.695 53.050 -0.086 0.000 0.920 214 N CB 1.480 39.900 38.487 -0.113 0.000 1.105 214 N HN 0.320 nan 8.380 nan 0.000 0.444 215 L N -0.231 120.881 121.223 -0.184 0.000 2.446 215 L HA 0.101 4.435 4.340 -0.011 0.000 0.219 215 L C 0.355 177.072 176.870 -0.255 0.000 1.116 215 L CA 0.514 55.234 54.840 -0.199 0.000 0.844 215 L CB -0.256 41.510 42.059 -0.489 0.000 0.970 215 L HN 0.606 nan 8.230 nan 0.000 0.457 216 D N -2.051 118.146 120.400 -0.338 0.000 2.643 216 D HA 0.231 4.864 4.640 -0.011 0.000 0.283 216 D C -1.039 175.126 176.300 -0.224 0.000 1.242 216 D CA -0.515 53.321 54.000 -0.273 0.000 0.863 216 D CB 1.604 42.139 40.800 -0.442 0.000 1.382 216 D HN -0.282 nan 8.370 nan 0.000 0.444 217 S N 0.087 115.682 115.700 -0.175 0.000 2.707 217 S HA 0.588 5.051 4.470 -0.011 0.000 0.312 217 S C -0.415 174.070 174.600 -0.192 0.000 1.116 217 S CA -0.900 57.196 58.200 -0.174 0.000 1.078 217 S CB 1.174 64.298 63.200 -0.127 0.000 0.997 217 S HN 0.328 nan 8.310 nan 0.000 0.477 218 K N 0.928 121.179 120.400 -0.248 0.000 2.213 218 K HA 0.855 5.168 4.320 -0.011 0.000 0.254 218 K C -0.080 176.308 176.600 -0.353 0.000 1.062 218 K CA -0.822 55.300 56.287 -0.275 0.000 0.884 218 K CB 1.932 34.263 32.500 -0.282 0.000 1.437 218 K HN 0.711 nan 8.250 nan 0.000 0.464 219 G N -0.049 108.508 108.800 -0.404 0.000 2.684 219 G HA2 0.544 4.497 3.960 -0.011 0.000 0.290 219 G HA3 0.544 4.497 3.960 -0.011 0.000 0.290 219 G C -1.885 172.693 174.900 -0.537 0.000 1.425 219 G CA -0.461 44.325 45.100 -0.524 0.000 0.822 219 G HN 0.187 nan 8.290 nan 0.000 0.482 220 Y N -0.198 119.777 120.300 -0.542 0.000 2.310 220 Y HA 0.652 5.198 4.550 -0.006 0.000 0.326 220 Y C 0.967 176.507 175.900 -0.600 0.000 1.151 220 Y CA -0.721 57.011 58.100 -0.614 0.000 1.195 220 Y CB 1.875 39.827 38.460 -0.846 0.000 1.210 220 Y HN 0.680 nan 8.280 nan 0.000 0.483 221 G N 2.213 111.041 108.800 0.046 0.000 2.498 221 G HA2 0.635 4.589 3.960 -0.011 0.000 0.312 221 G HA3 0.635 4.589 3.960 -0.011 0.000 0.312 221 G C -1.060 174.191 174.900 0.586 0.000 1.230 221 G CA -0.987 44.320 45.100 0.346 0.000 0.968 221 G HN 0.588 nan 8.290 nan 0.000 0.481 222 I N 1.133 122.000 120.570 0.495 0.000 2.496 222 I HA 0.403 4.567 4.170 -0.011 0.000 0.285 222 I C 0.753 176.954 176.117 0.140 0.000 1.080 222 I CA -0.105 61.364 61.300 0.281 0.000 1.404 222 I CB 1.419 39.522 38.000 0.172 0.000 1.403 222 I HN 0.483 nan 8.210 nan 0.000 0.539 223 A N 4.844 127.646 122.820 -0.030 0.000 2.350 223 A HA 0.830 5.144 4.320 -0.011 0.000 0.324 223 A C -0.192 177.255 177.584 -0.228 0.000 1.118 223 A CA -0.441 51.411 52.037 -0.309 0.000 0.783 223 A CB 1.280 19.933 19.000 -0.578 0.000 1.236 223 A HN 0.723 nan 8.150 nan 0.000 0.457 224 T N -0.096 114.308 114.554 -0.250 0.000 2.906 224 T HA 0.785 5.128 4.350 -0.011 0.000 0.295 224 T C -3.169 171.396 174.700 -0.225 0.000 1.075 224 T CA -2.153 59.829 62.100 -0.196 0.000 1.005 224 T CB 1.585 70.368 68.868 -0.141 0.000 1.136 224 T HN 0.316 nan 8.240 nan 0.000 0.498 225 P HA 0.215 nan 4.420 nan 0.000 0.270 225 P C -0.405 176.793 177.300 -0.169 0.000 1.223 225 P CA -0.561 62.419 63.100 -0.200 0.000 0.785 225 P CB 0.388 31.989 31.700 -0.164 0.000 0.923 226 K N 1.413 121.711 120.400 -0.169 0.000 2.436 226 K HA 0.230 4.543 4.320 -0.011 0.000 0.282 226 K C 1.090 177.633 176.600 -0.095 0.000 1.044 226 K CA 1.071 57.282 56.287 -0.128 0.000 1.028 226 K CB -0.804 31.624 32.500 -0.119 0.000 0.919 226 K HN 0.807 nan 8.250 nan 0.000 0.474 227 G N 2.153 110.907 108.800 -0.077 0.000 2.141 227 G HA2 -0.280 3.674 3.960 -0.011 0.000 0.242 227 G HA3 -0.280 3.674 3.960 -0.011 0.000 0.242 227 G C 0.110 174.973 174.900 -0.061 0.000 0.982 227 G CA 0.369 45.434 45.100 -0.059 0.000 0.662 227 G HN 0.657 nan 8.290 nan 0.000 0.527 228 S N 0.150 115.804 115.700 -0.076 0.000 2.572 228 S HA 0.469 4.933 4.470 -0.011 0.000 0.279 228 S C 1.975 176.538 174.600 -0.061 0.000 1.341 228 S CA 0.921 59.074 58.200 -0.078 0.000 1.043 228 S CB 0.863 64.001 63.200 -0.103 0.000 0.887 228 S HN 1.510 nan 8.310 nan 0.000 0.516 229 S N 4.377 120.042 115.700 -0.058 0.000 2.515 229 S HA 0.040 4.504 4.470 -0.011 0.000 0.231 229 S C 1.573 176.150 174.600 -0.038 0.000 0.987 229 S CA 0.372 58.547 58.200 -0.040 0.000 0.936 229 S CB -0.435 62.744 63.200 -0.035 0.000 0.766 229 S HN 0.724 nan 8.310 nan 0.000 0.528 230 L N 1.074 122.256 121.223 -0.068 0.000 2.418 230 L HA 0.169 4.503 4.340 -0.011 0.000 0.218 230 L C 2.734 179.589 176.870 -0.024 0.000 1.125 230 L CA 0.543 55.345 54.840 -0.064 0.000 0.835 230 L CB -0.891 41.068 42.059 -0.167 0.000 0.953 230 L HN 0.516 nan 8.230 nan 0.000 0.454 231 G N 0.003 108.784 108.800 -0.032 0.000 2.446 231 G HA2 -0.262 3.691 3.960 -0.011 0.000 0.217 231 G HA3 -0.262 3.691 3.960 -0.011 0.000 0.217 231 G C 1.548 176.455 174.900 0.011 0.000 1.168 231 G CA 1.498 46.588 45.100 -0.018 0.000 0.771 231 G HN 0.282 nan 8.290 nan 0.000 0.551 232 T N 1.766 116.327 114.554 0.013 0.000 2.809 232 T HA 0.010 4.354 4.350 -0.011 0.000 0.260 232 T C 0.143 174.867 174.700 0.039 0.000 1.039 232 T CA 1.205 63.319 62.100 0.024 0.000 1.141 232 T CB -0.854 68.024 68.868 0.018 0.000 0.869 232 T HN 0.241 nan 8.240 nan 0.000 0.437 233 P HA -0.030 nan 4.420 nan 0.000 0.216 233 P C 1.702 179.050 177.300 0.081 0.000 1.153 233 P CA 0.633 63.776 63.100 0.071 0.000 0.858 233 P CB -0.329 31.430 31.700 0.097 0.000 0.789 234 V N 0.188 120.155 119.914 0.089 0.000 2.295 234 V HA -0.269 3.844 4.120 -0.011 0.000 0.246 234 V C 2.469 178.603 176.094 0.066 0.000 1.049 234 V CA 2.391 64.746 62.300 0.092 0.000 1.024 234 V CB -1.537 30.337 31.823 0.086 0.000 0.648 234 V HN 0.166 nan 8.190 nan 0.000 0.447 235 N N -0.139 118.597 118.700 0.061 0.000 2.166 235 N HA -0.133 4.600 4.740 -0.011 0.000 0.186 235 N C 1.678 177.214 175.510 0.043 0.000 1.019 235 N CA 1.364 54.449 53.050 0.059 0.000 0.856 235 N CB -0.189 38.330 38.487 0.053 0.000 0.993 235 N HN 0.444 nan 8.380 nan 0.000 0.426 236 L N -0.439 120.806 121.223 0.037 0.000 2.141 236 L HA -0.013 4.320 4.340 -0.011 0.000 0.209 236 L C 2.391 179.266 176.870 0.008 0.000 1.094 236 L CA 0.959 55.815 54.840 0.027 0.000 0.763 236 L CB -0.598 41.481 42.059 0.033 0.000 0.908 236 L HN 0.258 nan 8.230 nan 0.000 0.437 237 A N -0.181 122.642 122.820 0.005 0.000 1.930 237 A HA -0.108 4.205 4.320 -0.011 0.000 0.217 237 A C 2.337 179.867 177.584 -0.089 0.000 1.175 237 A CA 1.382 53.382 52.037 -0.062 0.000 0.627 237 A CB -0.619 18.361 19.000 -0.034 0.000 0.815 237 A HN 0.178 nan 8.150 nan 0.000 0.443 238 V N 0.094 119.999 119.914 -0.014 0.000 2.295 238 V HA -0.249 3.865 4.120 -0.011 0.000 0.246 238 V C 2.538 178.643 176.094 0.019 0.000 1.049 238 V CA 1.840 64.154 62.300 0.024 0.000 1.024 238 V CB -0.756 31.131 31.823 0.107 0.000 0.648 238 V HN 0.575 nan 8.190 nan 0.000 0.447 239 L N -0.120 121.113 121.223 0.018 0.000 2.043 239 L HA -0.271 4.063 4.340 -0.011 0.000 0.212 239 L C 2.633 179.498 176.870 -0.009 0.000 1.075 239 L CA 2.248 57.095 54.840 0.012 0.000 0.752 239 L CB -0.487 41.580 42.059 0.014 0.000 0.891 239 L HN 0.368 nan 8.230 nan 0.000 0.432 240 K N 0.234 120.612 120.400 -0.036 0.000 2.103 240 K HA -0.141 4.172 4.320 -0.011 0.000 0.204 240 K C 2.095 178.646 176.600 -0.082 0.000 1.052 240 K CA 0.982 57.237 56.287 -0.054 0.000 0.945 240 K CB 0.042 32.498 32.500 -0.073 0.000 0.722 240 K HN 0.241 nan 8.250 nan 0.000 0.443 241 L N 0.439 121.587 121.223 -0.125 0.000 2.156 241 L HA -0.110 4.223 4.340 -0.011 0.000 0.208 241 L C 2.579 179.432 176.870 -0.028 0.000 1.095 241 L CA 0.777 55.550 54.840 -0.111 0.000 0.770 241 L CB -0.480 41.495 42.059 -0.140 0.000 0.914 241 L HN 0.264 nan 8.230 nan 0.000 0.439 242 S N 0.347 116.047 115.700 0.000 0.000 2.377 242 S HA -0.279 4.184 4.470 -0.011 0.000 0.224 242 S C 1.867 176.475 174.600 0.013 0.000 1.042 242 S CA 2.032 60.247 58.200 0.025 0.000 1.086 242 S CB -0.164 63.054 63.200 0.030 0.000 0.995 242 S HN 0.460 nan 8.310 nan 0.000 0.428 243 E N 0.317 120.519 120.200 0.004 0.000 2.085 243 E HA -0.189 4.155 4.350 -0.011 0.000 0.194 243 E C 2.310 178.913 176.600 0.006 0.000 0.994 243 E CA 1.239 57.642 56.400 0.004 0.000 0.801 243 E CB -0.249 29.453 29.700 0.003 0.000 0.743 243 E HN 0.663 nan 8.360 nan 0.000 0.453 244 Q N -0.528 119.272 119.800 0.001 0.000 2.500 244 Q HA -0.053 4.281 4.340 -0.011 0.000 0.213 244 Q C 1.115 177.123 176.000 0.013 0.000 0.974 244 Q CA 0.571 56.379 55.803 0.008 0.000 0.918 244 Q CB 0.171 28.913 28.738 0.007 0.000 0.980 244 Q HN 0.469 nan 8.270 nan 0.000 0.505 245 G N -0.185 108.624 108.800 0.015 0.000 2.148 245 G HA2 -0.288 3.665 3.960 -0.011 0.000 0.254 245 G HA3 -0.288 3.665 3.960 -0.011 0.000 0.254 245 G C 0.753 175.673 174.900 0.033 0.000 0.981 245 G CA 0.377 45.491 45.100 0.023 0.000 0.670 245 G HN 0.310 nan 8.290 nan 0.000 0.528 246 V N 0.505 120.433 119.914 0.024 0.000 2.453 246 V HA -0.029 4.084 4.120 -0.011 0.000 0.247 246 V C 2.883 179.007 176.094 0.049 0.000 1.048 246 V CA 2.094 64.409 62.300 0.025 0.000 1.049 246 V CB -0.321 31.499 31.823 -0.005 0.000 0.672 246 V HN 0.503 nan 8.190 nan 0.000 0.457 247 L N -0.302 120.962 121.223 0.069 0.000 2.017 247 L HA -0.193 4.140 4.340 -0.011 0.000 0.208 247 L C 2.377 179.364 176.870 0.195 0.000 1.073 247 L CA 1.689 56.620 54.840 0.153 0.000 0.745 247 L CB -0.814 41.352 42.059 0.178 0.000 0.894 247 L HN 0.310 nan 8.230 nan 0.000 0.432 248 D N 0.167 120.640 120.400 0.122 0.000 2.123 248 D HA -0.217 4.416 4.640 -0.011 0.000 0.196 248 D C 2.109 178.482 176.300 0.121 0.000 0.992 248 D CA 1.242 55.303 54.000 0.102 0.000 0.833 248 D CB -0.093 40.739 40.800 0.053 0.000 0.954 248 D HN 0.205 nan 8.370 nan 0.000 0.455 249 K N 0.345 120.806 120.400 0.102 0.000 2.103 249 K HA -0.088 4.225 4.320 -0.011 0.000 0.207 249 K C 2.097 178.788 176.600 0.151 0.000 1.048 249 K CA 0.783 57.128 56.287 0.097 0.000 0.930 249 K CB -0.087 32.450 32.500 0.062 0.000 0.716 249 K HN 0.132 nan 8.250 nan 0.000 0.444 250 L N 0.440 121.783 121.223 0.199 0.000 2.156 250 L HA -0.108 4.225 4.340 -0.011 0.000 0.208 250 L C 2.456 179.704 176.870 0.631 0.000 1.095 250 L CA 0.807 55.842 54.840 0.324 0.000 0.770 250 L CB -0.306 41.812 42.059 0.097 0.000 0.914 250 L HN 0.168 nan 8.230 nan 0.000 0.439 251 K N 1.145 121.878 120.400 0.556 0.000 2.002 251 K HA -0.230 4.084 4.320 -0.011 0.000 0.209 251 K C 1.796 178.686 176.600 0.483 0.000 1.048 251 K CA 1.893 58.456 56.287 0.459 0.000 0.930 251 K CB -0.289 32.278 32.500 0.112 0.000 0.714 251 K HN 0.092 nan 8.250 nan 0.000 0.438 252 N N 0.546 119.434 118.700 0.314 0.000 2.061 252 N HA -0.222 4.512 4.740 -0.011 0.000 0.193 252 N C 1.612 177.298 175.510 0.294 0.000 1.030 252 N CA 1.885 55.109 53.050 0.290 0.000 0.856 252 N CB -0.131 38.452 38.487 0.160 0.000 1.023 252 N HN 0.286 nan 8.380 nan 0.000 0.424 253 K N -1.125 119.387 120.400 0.187 0.000 2.063 253 K HA -0.161 4.153 4.320 -0.011 0.000 0.208 253 K C 1.173 177.682 176.600 -0.153 0.000 1.048 253 K CA 1.679 57.925 56.287 -0.069 0.000 0.928 253 K CB -0.241 32.102 32.500 -0.263 0.000 0.713 253 K HN 0.385 nan 8.250 nan 0.000 0.442 254 W N -1.435 120.054 121.300 0.315 0.000 3.107 254 W HA 0.145 4.796 4.660 -0.015 0.000 0.293 254 W C 1.630 178.196 176.519 0.079 0.000 1.239 254 W CA -1.013 56.425 57.345 0.155 0.000 1.653 254 W CB 0.296 29.822 29.460 0.110 0.000 1.068 254 W HN 0.156 nan 8.180 nan 0.000 0.615 255 W N -1.676 119.830 121.300 0.342 0.000 3.411 255 W HA -0.011 4.649 4.660 -0.002 0.000 0.247 255 W C 2.204 178.858 176.519 0.226 0.000 0.941 255 W CA 0.329 57.868 57.345 0.323 0.000 2.293 255 W CB -1.438 28.179 29.460 0.260 0.000 1.210 255 W HN -0.273 nan 8.180 nan 0.000 0.584 256 Y N 2.325 122.853 120.300 0.380 0.000 2.145 256 Y HA -0.242 4.299 4.550 -0.015 0.000 0.286 256 Y C 1.876 177.852 175.900 0.128 0.000 1.145 256 Y CA 2.334 60.560 58.100 0.210 0.000 1.148 256 Y CB -0.634 37.917 38.460 0.152 0.000 0.981 256 Y HN -0.129 nan 8.280 nan 0.000 0.507 257 D N -0.043 120.425 120.400 0.113 0.000 2.312 257 D HA -0.089 4.545 4.640 -0.011 0.000 0.211 257 D C 1.417 177.664 176.300 -0.088 0.000 0.964 257 D CA 1.053 55.038 54.000 -0.024 0.000 0.877 257 D CB -0.102 40.722 40.800 0.040 0.000 0.924 257 D HN 0.420 nan 8.370 nan 0.000 0.515 258 K N 0.376 120.761 120.400 -0.026 0.000 2.404 258 K HA 0.158 4.471 4.320 -0.011 0.000 0.194 258 K C 0.940 177.490 176.600 -0.085 0.000 1.023 258 K CA -0.168 56.112 56.287 -0.011 0.000 1.094 258 K CB 0.847 33.436 32.500 0.149 0.000 0.841 258 K HN -0.034 nan 8.250 nan 0.000 0.523 259 G N 1.501 110.208 108.800 -0.154 0.000 2.343 259 G HA2 -0.024 3.930 3.960 -0.011 0.000 0.254 259 G HA3 -0.024 3.930 3.960 -0.011 0.000 0.254 259 G C 0.035 174.844 174.900 -0.152 0.000 1.277 259 G CA -0.206 44.789 45.100 -0.175 0.000 0.909 259 G HN 0.232 nan 8.290 nan 0.000 0.502 260 E N 1.008 121.132 120.200 -0.126 0.000 2.526 260 E HA 0.068 4.411 4.350 -0.011 0.000 0.208 260 E C 0.376 176.932 176.600 -0.072 0.000 0.997 260 E CA -0.116 56.229 56.400 -0.092 0.000 0.961 260 E CB 0.777 30.426 29.700 -0.085 0.000 1.030 260 E HN 0.415 nan 8.360 nan 0.000 0.483 261 c N 1.473 120.030 118.600 -0.072 0.000 2.469 261 c HA 0.519 5.082 4.570 -0.011 0.000 0.298 261 c C 1.228 175.298 174.090 -0.033 0.000 1.436 261 c CA -0.106 56.195 56.329 -0.047 0.000 1.783 261 c CB -1.127 41.357 42.510 -0.043 0.000 2.726 261 c HN 0.667 nan 8.230 nan 0.000 0.541 262 G N 1.622 110.399 108.800 -0.037 0.000 2.498 262 G HA2 0.151 4.104 3.960 -0.011 0.000 0.245 262 G HA3 0.151 4.104 3.960 -0.011 0.000 0.245 262 G C 0.025 174.913 174.900 -0.021 0.000 1.204 262 G CA 0.051 45.137 45.100 -0.023 0.000 0.933 262 G HN 0.976 nan 8.290 nan 0.000 0.574 263 A N 0.000 122.826 122.820 0.010 0.000 2.254 263 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 263 A CA 0.000 52.063 52.037 0.044 0.000 0.836 263 A CB 0.000 19.032 19.000 0.053 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486