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 3bft_1_C DATA FIRST_RESID 3 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.519 175.510 0.016 0.000 1.280 3 N CA 0.000 53.060 53.050 0.016 0.000 0.885 3 N CB 0.000 38.496 38.487 0.015 0.000 1.341 4 K N 0.668 121.070 120.400 0.004 0.000 2.306 4 K HA 0.499 4.818 4.320 -0.001 0.000 0.236 4 K C -0.551 176.054 176.600 0.008 0.000 1.013 4 K CA 0.034 56.322 56.287 0.003 0.000 0.857 4 K CB 0.684 33.178 32.500 -0.011 0.000 1.214 4 K HN -0.127 nan 8.250 nan 0.000 0.449 5 T N 1.227 115.791 114.554 0.016 0.000 2.853 5 T HA 0.126 4.475 4.350 -0.001 0.000 0.298 5 T C 0.003 174.704 174.700 0.002 0.000 0.978 5 T CA -0.387 61.734 62.100 0.036 0.000 1.152 5 T CB 0.356 69.240 68.868 0.027 0.000 0.914 5 T HN 0.313 nan 8.240 nan 0.000 0.539 6 V N 5.070 124.983 119.914 -0.002 0.000 2.508 6 V HA 0.104 4.224 4.120 -0.001 0.000 0.281 6 V C 0.492 176.588 176.094 0.004 0.000 1.041 6 V CA -0.488 61.749 62.300 -0.106 0.000 1.016 6 V CB 1.099 32.673 31.823 -0.415 0.000 0.984 6 V HN 0.657 nan 8.190 nan 0.000 0.478 7 V N 6.777 126.673 119.914 -0.030 0.000 2.408 7 V HA 0.190 4.309 4.120 -0.001 0.000 0.267 7 V C 0.164 176.255 176.094 -0.004 0.000 1.047 7 V CA -0.218 62.082 62.300 0.001 0.000 0.937 7 V CB 1.357 33.169 31.823 -0.017 0.000 0.999 7 V HN 0.611 nan 8.190 nan 0.000 0.472 8 V N 4.615 124.555 119.914 0.044 0.000 2.370 8 V HA 0.312 4.432 4.120 -0.001 0.000 0.279 8 V C 0.490 176.571 176.094 -0.023 0.000 1.029 8 V CA -0.192 62.120 62.300 0.020 0.000 0.870 8 V CB 1.671 33.545 31.823 0.085 0.000 0.984 8 V HN 0.900 nan 8.190 nan 0.000 0.451 9 T N 4.020 118.541 114.554 -0.055 0.000 2.799 9 T HA 0.585 4.934 4.350 -0.001 0.000 0.286 9 T C -0.204 174.434 174.700 -0.103 0.000 0.973 9 T CA 0.079 62.133 62.100 -0.077 0.000 1.035 9 T CB 1.159 69.984 68.868 -0.073 0.000 0.932 9 T HN 0.916 nan 8.240 nan 0.000 0.469 10 T N 3.685 118.155 114.554 -0.140 0.000 2.754 10 T HA 0.692 5.041 4.350 -0.001 0.000 0.296 10 T C -1.654 172.919 174.700 -0.212 0.000 1.205 10 T CA -0.689 61.308 62.100 -0.172 0.000 1.009 10 T CB 1.210 69.971 68.868 -0.178 0.000 1.368 10 T HN 0.669 nan 8.240 nan 0.000 0.509 11 I N 1.437 121.865 120.570 -0.236 0.000 2.730 11 I HA 0.523 4.692 4.170 -0.001 0.000 0.298 11 I C -0.964 175.044 176.117 -0.182 0.000 1.089 11 I CA -1.294 59.856 61.300 -0.250 0.000 1.041 11 I CB 1.750 39.501 38.000 -0.414 0.000 1.235 11 I HN 0.578 nan 8.210 nan 0.000 0.423 12 L N 5.945 127.085 121.223 -0.138 0.000 2.462 12 L HA 0.226 4.565 4.340 -0.001 0.000 0.283 12 L C -0.672 176.180 176.870 -0.029 0.000 1.166 12 L CA 0.368 55.161 54.840 -0.078 0.000 0.964 12 L CB -0.362 41.669 42.059 -0.048 0.000 1.294 12 L HN 0.492 nan 8.230 nan 0.000 0.449 13 E N 1.684 121.886 120.200 0.003 0.000 2.265 13 E HA 0.276 4.626 4.350 -0.001 0.000 0.262 13 E C -0.926 175.708 176.600 0.057 0.000 0.889 13 E CA -0.372 56.082 56.400 0.090 0.000 0.789 13 E CB 1.529 31.336 29.700 0.178 0.000 1.221 13 E HN 0.274 nan 8.360 nan 0.000 0.414 14 S N 5.573 121.244 115.700 -0.047 0.000 2.564 14 S HA 0.248 4.718 4.470 -0.001 0.000 0.278 14 S C -1.885 172.272 174.600 -0.738 0.000 1.333 14 S CA -0.779 57.234 58.200 -0.312 0.000 1.048 14 S CB 0.892 64.018 63.200 -0.123 0.000 0.900 14 S HN 0.509 nan 8.310 nan 0.000 0.505 15 P HA 0.213 nan 4.420 nan 0.000 0.262 15 P C -0.168 176.578 177.300 -0.923 0.000 1.651 15 P CA -0.100 62.299 63.100 -1.168 0.000 1.119 15 P CB -0.007 30.791 31.700 -1.505 0.000 1.552 16 Y N 0.099 120.146 120.300 -0.423 0.000 2.130 16 Y HA 0.007 4.556 4.550 -0.002 0.000 0.287 16 Y C 1.465 177.191 175.900 -0.289 0.000 1.124 16 Y CA 1.041 58.999 58.100 -0.237 0.000 1.118 16 Y CB -0.415 37.988 38.460 -0.095 0.000 0.994 16 Y HN -0.251 nan 8.280 nan 0.000 0.497 17 V N 1.536 121.400 119.914 -0.082 0.000 2.569 17 V HA 0.378 4.497 4.120 -0.001 0.000 0.301 17 V C -0.607 175.427 176.094 -0.101 0.000 1.044 17 V CA -0.842 61.381 62.300 -0.129 0.000 0.874 17 V CB 1.568 33.299 31.823 -0.154 0.000 1.002 17 V HN 0.126 nan 8.190 nan 0.000 0.424 18 M N 4.625 124.183 119.600 -0.069 0.000 2.550 18 M HA 0.635 5.114 4.480 -0.001 0.000 0.292 18 M C -0.885 175.462 176.300 0.079 0.000 1.221 18 M CA -0.791 54.501 55.300 -0.013 0.000 0.873 18 M CB 2.438 35.007 32.600 -0.053 0.000 1.727 18 M HN 0.331 nan 8.290 nan 0.000 0.459 19 M N 1.995 121.623 119.600 0.047 0.000 2.219 19 M HA 0.268 4.747 4.480 -0.001 0.000 0.353 19 M C -0.158 176.171 176.300 0.047 0.000 1.304 19 M CA 0.308 55.591 55.300 -0.028 0.000 1.115 19 M CB -0.118 32.340 32.600 -0.238 0.000 1.664 19 M HN 0.534 nan 8.290 nan 0.000 0.459 20 K N 1.801 122.240 120.400 0.065 0.000 2.355 20 K HA 0.014 4.333 4.320 -0.001 0.000 0.270 20 K C 1.112 177.809 176.600 0.162 0.000 1.003 20 K CA -0.096 56.256 56.287 0.109 0.000 0.957 20 K CB 1.026 33.575 32.500 0.082 0.000 0.939 20 K HN 0.536 nan 8.250 nan 0.000 0.482 21 K N 2.121 122.592 120.400 0.118 0.000 2.077 21 K HA -0.229 4.091 4.320 -0.001 0.000 0.213 21 K C 0.810 177.438 176.600 0.048 0.000 1.051 21 K CA 2.073 58.416 56.287 0.094 0.000 0.929 21 K CB 0.021 32.559 32.500 0.062 0.000 0.715 21 K HN 0.639 nan 8.250 nan 0.000 0.451 22 N N 0.313 119.024 118.700 0.017 0.000 2.546 22 N HA -0.038 4.702 4.740 -0.001 0.000 0.286 22 N C 0.548 176.004 175.510 -0.091 0.000 1.259 22 N CA -0.055 52.958 53.050 -0.061 0.000 0.939 22 N CB -0.166 38.300 38.487 -0.036 0.000 1.243 22 N HN 0.456 nan 8.380 nan 0.000 0.511 23 H N -0.569 118.472 119.070 -0.049 0.000 2.421 23 H HA -0.039 4.516 4.556 -0.001 0.000 0.298 23 H C 1.498 176.774 175.328 -0.085 0.000 1.087 23 H CA 1.526 57.518 56.048 -0.094 0.000 1.330 23 H CB -0.033 29.651 29.762 -0.131 0.000 1.388 23 H HN 0.250 nan 8.280 nan 0.000 0.526 24 E N 0.134 119.974 120.200 -0.600 0.000 2.333 24 E HA -0.067 4.282 4.350 -0.001 0.000 0.198 24 E C 1.081 177.596 176.600 -0.142 0.000 1.007 24 E CA 0.758 56.972 56.400 -0.310 0.000 0.845 24 E CB -0.069 29.420 29.700 -0.351 0.000 0.766 24 E HN 0.501 nan 8.360 nan 0.000 0.507 25 M N -0.131 119.393 119.600 -0.127 0.000 2.383 25 M HA 0.268 4.747 4.480 -0.001 0.000 0.247 25 M C -0.295 175.975 176.300 -0.050 0.000 1.117 25 M CA 0.106 55.362 55.300 -0.074 0.000 0.995 25 M CB -0.039 32.522 32.600 -0.066 0.000 1.480 25 M HN -0.042 nan 8.290 nan 0.000 0.485 26 L N -0.539 120.655 121.223 -0.049 0.000 2.303 26 L HA 0.544 4.884 4.340 -0.001 0.000 0.266 26 L C 0.233 177.077 176.870 -0.044 0.000 1.011 26 L CA -0.788 54.028 54.840 -0.040 0.000 0.818 26 L CB 1.854 43.889 42.059 -0.039 0.000 1.326 26 L HN -0.057 nan 8.230 nan 0.000 0.435 27 E N 0.042 120.217 120.200 -0.042 0.000 2.299 27 E HA 0.528 4.877 4.350 -0.001 0.000 0.265 27 E C 0.139 176.713 176.600 -0.044 0.000 0.911 27 E CA 0.141 56.517 56.400 -0.039 0.000 0.789 27 E CB 2.083 31.768 29.700 -0.025 0.000 1.246 27 E HN 0.735 nan 8.360 nan 0.000 0.427 28 G N 2.824 111.605 108.800 -0.031 0.000 2.611 28 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.301 28 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.301 28 G C 0.744 175.653 174.900 0.014 0.000 1.233 28 G CA 0.573 45.668 45.100 -0.008 0.000 0.993 28 G HN 0.567 nan 8.290 nan 0.000 0.553 29 N N 1.652 120.367 118.700 0.026 0.000 2.396 29 N HA -0.003 4.736 4.740 -0.001 0.000 0.180 29 N C 1.830 177.391 175.510 0.084 0.000 1.028 29 N CA 1.377 54.495 53.050 0.115 0.000 0.893 29 N CB -0.207 38.291 38.487 0.019 0.000 0.967 29 N HN 0.599 nan 8.380 nan 0.000 0.440 30 E N 0.726 120.927 120.200 0.002 0.000 2.472 30 E HA -0.058 4.291 4.350 -0.001 0.000 0.200 30 E C 1.433 177.995 176.600 -0.063 0.000 1.046 30 E CA 0.253 56.650 56.400 -0.005 0.000 0.871 30 E CB -0.078 29.616 29.700 -0.010 0.000 0.806 30 E HN 0.423 nan 8.360 nan 0.000 0.533 31 R N -0.422 119.950 120.500 -0.214 0.000 2.236 31 R HA 0.017 4.356 4.340 -0.001 0.000 0.208 31 R C 0.179 176.196 176.300 -0.472 0.000 1.036 31 R CA 0.497 56.362 56.100 -0.392 0.000 1.001 31 R CB 0.183 30.074 30.300 -0.683 0.000 0.896 31 R HN 0.109 nan 8.270 nan 0.000 0.464 32 Y N 0.341 120.657 120.300 0.026 0.000 2.567 32 Y HA 0.331 4.881 4.550 -0.001 0.000 0.333 32 Y C 0.128 176.035 175.900 0.012 0.000 1.106 32 Y CA -1.431 56.668 58.100 -0.000 0.000 1.157 32 Y CB 1.221 39.671 38.460 -0.017 0.000 1.277 32 Y HN -0.022 nan 8.280 nan 0.000 0.490 33 E N -0.112 120.173 120.200 0.141 0.000 2.390 33 E HA 0.744 5.094 4.350 -0.001 0.000 0.280 33 E C -0.875 175.551 176.600 -0.289 0.000 0.992 33 E CA -1.032 55.396 56.400 0.046 0.000 0.790 33 E CB 2.383 32.193 29.700 0.183 0.000 1.248 33 E HN 0.953 nan 8.360 nan 0.000 0.447 34 G N 0.462 108.824 108.800 -0.730 0.000 2.359 34 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.314 34 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.314 34 G C -0.525 173.664 174.900 -1.185 0.000 1.364 34 G CA -0.321 43.855 45.100 -1.539 0.000 0.978 34 G HN 0.659 nan 8.290 nan 0.000 0.615 35 Y N -0.079 119.385 120.300 -1.392 0.000 2.069 35 Y HA -0.232 4.317 4.550 -0.001 0.000 0.278 35 Y C 3.055 178.880 175.900 -0.125 0.000 1.175 35 Y CA 3.296 61.117 58.100 -0.464 0.000 1.134 35 Y CB -0.384 38.036 38.460 -0.066 0.000 0.965 35 Y HN 0.572 nan 8.280 nan 0.000 0.498 36 C N -0.974 118.410 119.300 0.141 0.000 2.432 36 C HA -0.098 4.361 4.460 -0.001 0.000 0.280 36 C C 2.743 177.679 174.990 -0.090 0.000 1.353 36 C CA 0.841 59.884 59.018 0.042 0.000 1.766 36 C CB -1.153 26.650 27.740 0.105 0.000 1.924 36 C HN 0.538 nan 8.230 nan 0.000 0.509 37 V N 1.072 120.929 119.914 -0.096 0.000 2.358 37 V HA -0.172 3.947 4.120 -0.001 0.000 0.246 37 V C 2.105 178.192 176.094 -0.013 0.000 1.047 37 V CA 2.134 64.418 62.300 -0.026 0.000 1.035 37 V CB -0.611 31.221 31.823 0.015 0.000 0.658 37 V HN 0.449 nan 8.190 nan 0.000 0.452 38 D N -0.085 120.300 120.400 -0.024 0.000 2.117 38 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 38 D C 1.953 178.189 176.300 -0.106 0.000 0.987 38 D CA 1.010 55.015 54.000 0.008 0.000 0.829 38 D CB -0.323 40.540 40.800 0.106 0.000 0.961 38 D HN 0.299 nan 8.370 nan 0.000 0.460 39 L N 1.117 122.204 121.223 -0.228 0.000 2.012 39 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 39 L C 2.138 178.857 176.870 -0.252 0.000 1.073 39 L CA 1.823 56.488 54.840 -0.292 0.000 0.748 39 L CB -0.988 40.818 42.059 -0.423 0.000 0.891 39 L HN -0.013 nan 8.230 nan 0.000 0.431 40 A N -0.525 122.148 122.820 -0.245 0.000 1.908 40 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 40 A C 2.454 179.750 177.584 -0.481 0.000 1.181 40 A CA 2.168 53.990 52.037 -0.358 0.000 0.627 40 A CB -1.237 17.572 19.000 -0.319 0.000 0.818 40 A HN 0.593 nan 8.150 nan 0.000 0.445 41 A N -0.830 121.850 122.820 -0.232 0.000 1.933 41 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 41 A C 1.995 179.509 177.584 -0.118 0.000 1.175 41 A CA 1.698 53.683 52.037 -0.087 0.000 0.628 41 A CB -0.382 18.668 19.000 0.085 0.000 0.814 41 A HN 0.464 nan 8.150 nan 0.000 0.444 42 E N -0.143 119.992 120.200 -0.107 0.000 2.047 42 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 42 E C 1.952 178.513 176.600 -0.065 0.000 0.987 42 E CA 1.073 57.450 56.400 -0.038 0.000 0.799 42 E CB -0.412 29.247 29.700 -0.068 0.000 0.752 42 E HN 0.669 nan 8.360 nan 0.000 0.449 43 I N 1.296 121.753 120.570 -0.189 0.000 2.208 43 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 43 I C 2.417 178.310 176.117 -0.374 0.000 1.097 43 I CA 1.393 62.573 61.300 -0.199 0.000 1.363 43 I CB -0.288 37.612 38.000 -0.168 0.000 1.051 43 I HN 0.005 nan 8.210 nan 0.000 0.413 44 A N -0.056 122.380 122.820 -0.640 0.000 1.933 44 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 44 A C 2.368 179.574 177.584 -0.630 0.000 1.175 44 A CA 1.771 53.097 52.037 -1.185 0.000 0.628 44 A CB -0.496 17.957 19.000 -0.911 0.000 0.814 44 A HN 0.358 nan 8.150 nan 0.000 0.444 45 K N -1.215 119.010 120.400 -0.292 0.000 2.057 45 K HA -0.145 4.174 4.320 -0.001 0.000 0.206 45 K C 1.861 178.336 176.600 -0.209 0.000 1.050 45 K CA 1.329 57.507 56.287 -0.182 0.000 0.935 45 K CB -0.262 32.178 32.500 -0.100 0.000 0.715 45 K HN 0.664 nan 8.250 nan 0.000 0.439 46 H N -1.241 117.723 119.070 -0.177 0.000 2.502 46 H HA -0.017 4.538 4.556 -0.001 0.000 0.283 46 H C 1.693 176.958 175.328 -0.106 0.000 1.015 46 H CA 1.006 56.985 56.048 -0.115 0.000 1.298 46 H CB 0.324 30.032 29.762 -0.091 0.000 1.411 46 H HN 0.314 nan 8.280 nan 0.000 0.556 47 C N -0.453 118.796 119.300 -0.084 0.000 2.780 47 C HA 0.263 4.722 4.460 -0.001 0.000 0.267 47 C C 1.529 176.516 174.990 -0.005 0.000 1.266 47 C CA 0.560 59.568 59.018 -0.017 0.000 1.709 47 C CB -0.187 27.593 27.740 0.066 0.000 1.975 47 C HN 0.772 nan 8.230 nan 0.000 0.582 48 G N 1.939 110.661 108.800 -0.130 0.000 2.326 48 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.286 48 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.286 48 G C -0.429 174.522 174.900 0.085 0.000 1.096 48 G CA 0.451 45.527 45.100 -0.041 0.000 1.003 48 G HN 0.824 nan 8.290 nan 0.000 0.503 49 F N -1.929 118.054 119.950 0.054 0.000 2.631 49 F HA 0.838 5.364 4.527 -0.001 0.000 0.308 49 F C -0.336 175.547 175.800 0.140 0.000 1.097 49 F CA -2.564 55.479 58.000 0.072 0.000 0.952 49 F CB 1.092 40.126 39.000 0.056 0.000 1.307 49 F HN 0.052 nan 8.300 nan 0.000 0.450 50 K N 1.949 122.621 120.400 0.453 0.000 2.144 50 K HA 0.503 4.822 4.320 -0.001 0.000 0.270 50 K C -1.437 175.462 176.600 0.499 0.000 1.005 50 K CA -0.605 55.885 56.287 0.339 0.000 0.932 50 K CB 1.378 33.959 32.500 0.135 0.000 1.021 50 K HN 0.841 nan 8.250 nan 0.000 0.462 51 Y N -1.393 119.048 120.300 0.234 0.000 2.644 51 Y HA 0.575 5.124 4.550 -0.001 0.000 0.338 51 Y C -1.248 174.716 175.900 0.106 0.000 1.119 51 Y CA -1.407 56.810 58.100 0.195 0.000 1.060 51 Y CB 1.548 40.201 38.460 0.322 0.000 1.294 51 Y HN 0.361 nan 8.280 nan 0.000 0.472 52 K N 2.404 122.881 120.400 0.128 0.000 2.541 52 K HA 0.531 4.851 4.320 -0.001 0.000 0.250 52 K C -2.002 174.677 176.600 0.133 0.000 0.950 52 K CA -0.591 55.714 56.287 0.031 0.000 0.805 52 K CB 1.436 33.946 32.500 0.016 0.000 1.166 52 K HN 0.874 nan 8.250 nan 0.000 0.430 53 L N 3.737 125.042 121.223 0.138 0.000 2.331 53 L HA 0.364 4.703 4.340 -0.001 0.000 0.278 53 L C 0.042 176.918 176.870 0.010 0.000 1.106 53 L CA -0.337 54.552 54.840 0.081 0.000 0.824 53 L CB 1.276 43.365 42.059 0.050 0.000 1.142 53 L HN 0.763 nan 8.230 nan 0.000 0.443 54 T N 0.868 115.388 114.554 -0.055 0.000 2.928 54 T HA 0.512 4.861 4.350 -0.001 0.000 0.296 54 T C -0.337 174.291 174.700 -0.120 0.000 1.000 54 T CA -0.851 61.218 62.100 -0.053 0.000 0.989 54 T CB 1.341 70.201 68.868 -0.014 0.000 1.005 54 T HN 0.150 nan 8.240 nan 0.000 0.442 55 I N 3.404 123.894 120.570 -0.133 0.000 2.556 55 I HA 0.125 4.295 4.170 -0.001 0.000 0.284 55 I C 1.185 177.249 176.117 -0.089 0.000 1.114 55 I CA -0.751 60.462 61.300 -0.145 0.000 1.418 55 I CB 0.933 38.864 38.000 -0.115 0.000 1.394 55 I HN 0.631 nan 8.210 nan 0.000 0.552 56 V N 7.873 127.725 119.914 -0.104 0.000 2.557 56 V HA 0.074 4.194 4.120 -0.001 0.000 0.301 56 V C 1.623 177.688 176.094 -0.049 0.000 1.026 56 V CA 0.822 63.078 62.300 -0.074 0.000 1.137 56 V CB 0.822 32.586 31.823 -0.097 0.000 0.917 56 V HN 1.044 nan 8.190 nan 0.000 0.484 57 G N 5.445 114.231 108.800 -0.024 0.000 2.586 57 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.218 57 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.218 57 G C 0.859 175.754 174.900 -0.008 0.000 1.216 57 G CA 1.086 46.180 45.100 -0.011 0.000 0.786 57 G HN 1.043 nan 8.290 nan 0.000 0.583 58 D N 0.000 120.399 120.400 -0.002 0.000 2.352 58 D HA 0.241 4.880 4.640 -0.001 0.000 0.232 58 D C 1.701 178.001 176.300 -0.000 0.000 1.055 58 D CA 0.637 54.641 54.000 0.006 0.000 0.891 58 D CB -0.855 39.958 40.800 0.021 0.000 0.897 58 D HN 0.627 nan 8.370 nan 0.000 0.529 59 G N 0.109 108.893 108.800 -0.027 0.000 2.258 59 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.274 59 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.274 59 G C 0.078 174.943 174.900 -0.059 0.000 1.021 59 G CA 0.652 45.721 45.100 -0.052 0.000 0.798 59 G HN 0.510 nan 8.290 nan 0.000 0.507 60 K N -1.903 118.471 120.400 -0.044 0.000 2.238 60 K HA 0.595 4.914 4.320 -0.001 0.000 0.239 60 K C 0.653 177.217 176.600 -0.060 0.000 0.987 60 K CA -1.066 55.227 56.287 0.009 0.000 0.857 60 K CB 1.107 33.657 32.500 0.083 0.000 1.154 60 K HN 0.013 nan 8.250 nan 0.000 0.439 61 Y N 0.380 120.712 120.300 0.053 0.000 2.206 61 Y HA 0.084 4.634 4.550 -0.001 0.000 0.292 61 Y C 1.065 177.020 175.900 0.092 0.000 1.123 61 Y CA 1.132 59.262 58.100 0.051 0.000 1.142 61 Y CB 0.590 39.078 38.460 0.048 0.000 1.006 61 Y HN 0.790 nan 8.280 nan 0.000 0.518 62 G N -0.622 108.353 108.800 0.292 0.000 2.404 62 G HA2 0.473 4.432 3.960 -0.001 0.000 0.230 62 G HA3 0.473 4.432 3.960 -0.001 0.000 0.230 62 G C -1.707 173.417 174.900 0.374 0.000 1.516 62 G CA -0.502 44.787 45.100 0.316 0.000 1.026 62 G HN 0.459 nan 8.290 nan 0.000 0.660 63 A N 2.580 125.594 122.820 0.324 0.000 2.606 63 A HA 0.921 5.240 4.320 -0.001 0.000 0.293 63 A C -0.448 176.987 177.584 -0.249 0.000 1.082 63 A CA -0.811 51.281 52.037 0.091 0.000 0.685 63 A CB 1.834 20.850 19.000 0.027 0.000 1.284 63 A HN 0.856 nan 8.150 nan 0.000 0.408 64 R N 1.415 121.456 120.500 -0.766 0.000 2.265 64 R HA 0.204 4.543 4.340 -0.001 0.000 0.319 64 R C -1.134 174.904 176.300 -0.435 0.000 1.006 64 R CA -0.432 55.086 56.100 -0.971 0.000 0.880 64 R CB 0.926 30.335 30.300 -1.485 0.000 1.077 64 R HN 0.891 nan 8.270 nan 0.000 0.454 65 D N 3.072 123.304 120.400 -0.280 0.000 2.383 65 D HA 0.026 4.665 4.640 -0.001 0.000 0.252 65 D C 0.810 177.021 176.300 -0.149 0.000 1.166 65 D CA 0.181 54.088 54.000 -0.155 0.000 0.879 65 D CB 1.550 42.295 40.800 -0.090 0.000 1.164 65 D HN 0.623 nan 8.370 nan 0.000 0.462 66 A N 4.946 127.699 122.820 -0.112 0.000 1.908 66 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 66 A C 1.652 179.199 177.584 -0.062 0.000 1.181 66 A CA 1.517 53.502 52.037 -0.087 0.000 0.627 66 A CB -0.108 18.858 19.000 -0.057 0.000 0.818 66 A HN 0.687 nan 8.150 nan 0.000 0.445 67 D N -0.666 119.705 120.400 -0.049 0.000 2.084 67 D HA -0.108 4.531 4.640 -0.001 0.000 0.199 67 D C 2.285 178.566 176.300 -0.033 0.000 0.981 67 D CA 2.280 56.260 54.000 -0.034 0.000 0.841 67 D CB -0.979 39.806 40.800 -0.025 0.000 0.997 67 D HN 0.599 nan 8.370 nan 0.000 0.454 68 T N -1.462 113.070 114.554 -0.037 0.000 3.023 68 T HA -0.044 4.306 4.350 -0.001 0.000 0.266 68 T C 1.008 175.692 174.700 -0.027 0.000 1.093 68 T CA 0.589 62.672 62.100 -0.029 0.000 1.129 68 T CB 0.149 68.999 68.868 -0.030 0.000 0.899 68 T HN -0.093 nan 8.240 nan 0.000 0.491 69 K N 0.133 120.497 120.400 -0.060 0.000 3.446 69 K HA -0.111 4.208 4.320 -0.001 0.000 0.312 69 K C -0.008 176.561 176.600 -0.051 0.000 1.329 69 K CA 0.505 56.745 56.287 -0.080 0.000 0.935 69 K CB -2.523 29.965 32.500 -0.020 0.000 1.281 69 K HN 0.587 nan 8.250 nan 0.000 0.457 70 I N 0.454 121.014 120.570 -0.016 0.000 2.472 70 I HA 0.120 4.289 4.170 -0.001 0.000 0.290 70 I C 0.694 176.876 176.117 0.108 0.000 1.016 70 I CA -0.525 60.848 61.300 0.122 0.000 1.348 70 I CB 0.422 38.441 38.000 0.031 0.000 1.417 70 I HN -0.051 nan 8.210 nan 0.000 0.521 71 W N 5.608 127.099 121.300 0.317 0.000 2.365 71 W HA 0.230 4.889 4.660 -0.002 0.000 0.316 71 W C 0.360 177.015 176.519 0.227 0.000 1.164 71 W CA -0.137 57.336 57.345 0.213 0.000 1.204 71 W CB 0.680 30.207 29.460 0.112 0.000 1.213 71 W HN 0.512 nan 8.180 nan 0.000 0.539 72 N N 1.344 120.256 118.700 0.353 0.000 2.813 72 N HA 0.791 5.530 4.740 -0.001 0.000 0.320 72 N C 0.598 176.242 175.510 0.223 0.000 1.315 72 N CA 0.017 53.207 53.050 0.233 0.000 0.871 72 N CB -0.135 38.431 38.487 0.131 0.000 1.241 72 N HN 0.686 nan 8.380 nan 0.000 0.602 73 G N -0.720 108.162 108.800 0.136 0.000 2.601 73 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.261 73 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.261 73 G C 0.636 175.572 174.900 0.059 0.000 1.289 73 G CA 0.546 45.699 45.100 0.088 0.000 0.920 73 G HN 0.665 nan 8.290 nan 0.000 0.571 74 M N -0.530 119.075 119.600 0.009 0.000 2.213 74 M HA -0.090 4.389 4.480 -0.001 0.000 0.263 74 M C 2.778 179.060 176.300 -0.030 0.000 1.062 74 M CA 1.899 57.181 55.300 -0.030 0.000 1.105 74 M CB -0.500 32.058 32.600 -0.069 0.000 1.385 74 M HN 0.378 nan 8.290 nan 0.000 0.417 75 V N 0.235 120.152 119.914 0.005 0.000 2.295 75 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 75 V C 2.604 178.627 176.094 -0.118 0.000 1.049 75 V CA 2.222 64.459 62.300 -0.104 0.000 1.024 75 V CB -1.693 30.086 31.823 -0.073 0.000 0.648 75 V HN 0.616 nan 8.190 nan 0.000 0.447 76 G N -0.333 108.521 108.800 0.090 0.000 2.442 76 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.219 76 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.219 76 G C 1.447 176.434 174.900 0.145 0.000 1.141 76 G CA 0.694 45.918 45.100 0.207 0.000 0.763 76 G HN 0.495 nan 8.290 nan 0.000 0.554 77 E N 0.296 120.538 120.200 0.070 0.000 2.153 77 E HA -0.020 4.329 4.350 -0.001 0.000 0.194 77 E C 2.629 179.207 176.600 -0.037 0.000 0.988 77 E CA 0.427 56.850 56.400 0.039 0.000 0.811 77 E CB -0.172 29.528 29.700 0.001 0.000 0.746 77 E HN 0.471 nan 8.360 nan 0.000 0.466 78 L N -0.053 121.097 121.223 -0.121 0.000 2.102 78 L HA -0.078 4.262 4.340 -0.001 0.000 0.202 78 L C 2.508 179.229 176.870 -0.248 0.000 1.076 78 L CA 0.460 55.190 54.840 -0.183 0.000 0.761 78 L CB -0.455 41.460 42.059 -0.240 0.000 0.921 78 L HN -0.045 nan 8.230 nan 0.000 0.444 79 V N -0.734 118.950 119.914 -0.384 0.000 2.287 79 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 79 V C 1.772 177.535 176.094 -0.551 0.000 1.053 79 V CA 1.837 63.786 62.300 -0.584 0.000 1.027 79 V CB -0.676 30.590 31.823 -0.927 0.000 0.646 79 V HN 0.368 nan 8.190 nan 0.000 0.447 80 Y N 0.382 120.655 120.300 -0.046 0.000 2.470 80 Y HA 0.468 5.017 4.550 -0.001 0.000 0.284 80 Y C 1.780 177.662 175.900 -0.031 0.000 1.188 80 Y CA 0.045 58.133 58.100 -0.020 0.000 1.269 80 Y CB -0.405 38.059 38.460 0.007 0.000 1.094 80 Y HN 0.316 nan 8.280 nan 0.000 0.518 81 G N 0.263 109.069 108.800 0.010 0.000 2.160 81 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.251 81 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.251 81 G C 1.280 176.184 174.900 0.007 0.000 1.008 81 G CA 0.490 45.587 45.100 -0.005 0.000 0.724 81 G HN 0.291 nan 8.290 nan 0.000 0.514 82 K N -0.459 119.954 120.400 0.021 0.000 2.243 82 K HA 0.462 4.781 4.320 -0.001 0.000 0.201 82 K C 1.247 177.839 176.600 -0.013 0.000 1.051 82 K CA 1.257 57.552 56.287 0.014 0.000 0.970 82 K CB 0.309 32.829 32.500 0.033 0.000 0.755 82 K HN 1.040 nan 8.250 nan 0.000 0.465 83 A N 0.992 123.792 122.820 -0.034 0.000 2.454 83 A HA 0.420 4.739 4.320 -0.001 0.000 0.302 83 A C -0.329 177.207 177.584 -0.081 0.000 1.079 83 A CA -0.671 51.334 52.037 -0.053 0.000 0.731 83 A CB 1.277 20.243 19.000 -0.057 0.000 1.299 83 A HN -0.059 nan 8.150 nan 0.000 0.413 84 D N 0.067 120.411 120.400 -0.093 0.000 2.327 84 D HA 0.191 4.830 4.640 -0.001 0.000 0.205 84 D C 0.152 176.367 176.300 -0.142 0.000 0.989 84 D CA 1.125 55.050 54.000 -0.126 0.000 0.873 84 D CB 0.734 41.442 40.800 -0.154 0.000 0.955 84 D HN 0.489 nan 8.370 nan 0.000 0.515 85 I N -0.457 120.038 120.570 -0.124 0.000 2.908 85 I HA 0.447 4.617 4.170 -0.001 0.000 0.300 85 I C -2.087 173.975 176.117 -0.092 0.000 1.385 85 I CA -0.851 60.379 61.300 -0.117 0.000 1.004 85 I CB 2.213 40.144 38.000 -0.115 0.000 1.309 85 I HN -0.202 nan 8.210 nan 0.000 0.449 86 A N 7.552 130.318 122.820 -0.090 0.000 2.319 86 A HA 0.782 5.102 4.320 -0.001 0.000 0.310 86 A C -1.164 176.398 177.584 -0.037 0.000 1.152 86 A CA -0.416 51.578 52.037 -0.072 0.000 0.783 86 A CB 0.806 19.754 19.000 -0.085 0.000 1.184 86 A HN 0.547 nan 8.150 nan 0.000 0.474 87 I N 2.591 123.130 120.570 -0.051 0.000 2.464 87 I HA 0.607 4.776 4.170 -0.001 0.000 0.277 87 I C 0.232 176.315 176.117 -0.055 0.000 1.040 87 I CA 0.051 61.314 61.300 -0.062 0.000 1.153 87 I CB 1.144 39.076 38.000 -0.115 0.000 1.274 87 I HN 0.816 nan 8.210 nan 0.000 0.469 88 A N 7.615 130.438 122.820 0.004 0.000 2.511 88 A HA 0.698 5.017 4.320 -0.001 0.000 0.293 88 A C -2.772 174.749 177.584 -0.105 0.000 1.098 88 A CA -0.841 51.151 52.037 -0.073 0.000 0.643 88 A CB 1.214 20.127 19.000 -0.145 0.000 1.302 88 A HN 0.339 nan 8.150 nan 0.000 0.446 89 P HA 0.266 nan 4.420 nan 0.000 0.225 89 P C -0.708 176.107 177.300 -0.809 0.000 1.768 89 P CA 0.120 62.462 63.100 -1.263 0.000 0.943 89 P CB -0.451 30.172 31.700 -1.795 0.000 1.936 90 L N 1.692 122.782 121.223 -0.221 0.000 2.283 90 L HA 0.275 4.614 4.340 -0.001 0.000 0.287 90 L C 0.106 177.056 176.870 0.133 0.000 1.073 90 L CA 0.238 55.143 54.840 0.110 0.000 0.822 90 L CB 0.358 42.575 42.059 0.262 0.000 1.186 90 L HN -0.063 nan 8.230 nan 0.000 0.436 91 T N 6.613 121.226 114.554 0.098 0.000 2.853 91 T HA 0.262 4.611 4.350 -0.001 0.000 0.298 91 T C 0.597 175.145 174.700 -0.252 0.000 0.978 91 T CA 0.109 62.225 62.100 0.026 0.000 1.152 91 T CB -0.106 68.763 68.868 0.002 0.000 0.914 91 T HN 0.413 nan 8.240 nan 0.000 0.539 92 I N 4.728 124.968 120.570 -0.550 0.000 2.494 92 I HA 0.174 4.344 4.170 -0.001 0.000 0.289 92 I C 1.184 177.031 176.117 -0.451 0.000 1.106 92 I CA -0.032 60.656 61.300 -1.019 0.000 1.369 92 I CB -0.041 37.454 38.000 -0.841 0.000 1.410 92 I HN 0.699 nan 8.210 nan 0.000 0.523 93 T N 2.702 117.092 114.554 -0.274 0.000 2.901 93 T HA 0.343 4.692 4.350 -0.001 0.000 0.293 93 T C 0.524 175.229 174.700 0.008 0.000 1.084 93 T CA -0.904 61.151 62.100 -0.076 0.000 1.008 93 T CB 1.855 70.730 68.868 0.011 0.000 1.170 93 T HN 0.360 nan 8.240 nan 0.000 0.509 94 L N 2.429 123.664 121.223 0.021 0.000 1.989 94 L HA -0.017 4.323 4.340 -0.001 0.000 0.211 94 L C 2.670 179.599 176.870 0.098 0.000 1.071 94 L CA 2.619 57.487 54.840 0.047 0.000 0.749 94 L CB -1.012 41.064 42.059 0.028 0.000 0.890 94 L HN 0.782 nan 8.230 nan 0.000 0.431 95 V N -2.421 117.572 119.914 0.132 0.000 2.594 95 V HA -0.213 3.907 4.120 -0.001 0.000 0.253 95 V C 2.535 178.801 176.094 0.288 0.000 1.069 95 V CA 1.910 64.346 62.300 0.226 0.000 1.082 95 V CB -1.090 30.887 31.823 0.257 0.000 0.680 95 V HN 0.492 nan 8.190 nan 0.000 0.469 96 R N 0.326 120.962 120.500 0.227 0.000 2.080 96 R HA -0.003 4.336 4.340 -0.001 0.000 0.222 96 R C 2.402 178.753 176.300 0.085 0.000 1.107 96 R CA 1.285 57.455 56.100 0.117 0.000 0.980 96 R CB -0.313 30.178 30.300 0.319 0.000 0.879 96 R HN 0.583 nan 8.270 nan 0.000 0.439 97 E N 1.395 121.722 120.200 0.211 0.000 2.265 97 E HA -0.185 4.164 4.350 -0.001 0.000 0.196 97 E C 1.203 177.832 176.600 0.050 0.000 0.996 97 E CA 1.209 57.720 56.400 0.185 0.000 0.832 97 E CB 0.138 29.941 29.700 0.171 0.000 0.756 97 E HN 0.318 nan 8.360 nan 0.000 0.491 98 E N -0.823 119.401 120.200 0.040 0.000 2.347 98 E HA -0.095 4.254 4.350 -0.001 0.000 0.196 98 E C 1.665 178.238 176.600 -0.043 0.000 1.008 98 E CA 1.134 57.547 56.400 0.021 0.000 0.852 98 E CB 0.416 30.158 29.700 0.071 0.000 0.783 98 E HN 0.380 nan 8.360 nan 0.000 0.505 99 V N -1.768 118.057 119.914 -0.149 0.000 3.562 99 V HA 0.287 4.407 4.120 -0.001 0.000 0.270 99 V C 0.606 176.495 176.094 -0.342 0.000 1.418 99 V CA -0.370 61.762 62.300 -0.279 0.000 1.033 99 V CB -0.171 31.346 31.823 -0.510 0.000 0.820 99 V HN 0.114 nan 8.190 nan 0.000 0.441 100 I N -2.902 117.473 120.570 -0.325 0.000 3.074 100 I HA 0.720 4.889 4.170 -0.001 0.000 0.310 100 I C -1.580 174.356 176.117 -0.301 0.000 1.153 100 I CA -0.768 60.313 61.300 -0.364 0.000 0.993 100 I CB 2.303 39.990 38.000 -0.520 0.000 1.237 100 I HN -0.194 nan 8.210 nan 0.000 0.443 101 D N 2.153 122.372 120.400 -0.301 0.000 2.193 101 D HA 0.542 5.182 4.640 -0.001 0.000 0.249 101 D C -1.379 174.747 176.300 -0.290 0.000 1.034 101 D CA 0.303 54.192 54.000 -0.186 0.000 0.902 101 D CB 2.022 42.755 40.800 -0.112 0.000 1.182 101 D HN 0.285 nan 8.370 nan 0.000 0.436 102 F N 0.435 120.371 119.950 -0.023 0.000 2.540 102 F HA 0.198 4.724 4.527 -0.001 0.000 0.317 102 F C 0.950 176.762 175.800 0.020 0.000 1.104 102 F CA -0.773 57.229 58.000 0.003 0.000 0.913 102 F CB 1.634 40.635 39.000 0.001 0.000 1.170 102 F HN 0.139 nan 8.300 nan 0.000 0.450 103 S N 2.499 118.365 115.700 0.277 0.000 2.634 103 S HA 0.434 4.903 4.470 -0.001 0.000 0.261 103 S C -0.118 174.585 174.600 0.170 0.000 1.271 103 S CA -0.988 57.321 58.200 0.183 0.000 0.985 103 S CB 0.623 63.932 63.200 0.182 0.000 0.968 103 S HN 0.394 nan 8.310 nan 0.000 0.568 104 K N 2.063 122.532 120.400 0.115 0.000 2.355 104 K HA 0.269 4.588 4.320 -0.001 0.000 0.270 104 K C -2.295 174.359 176.600 0.090 0.000 1.003 104 K CA -1.833 54.497 56.287 0.072 0.000 0.957 104 K CB -0.317 32.214 32.500 0.052 0.000 0.939 104 K HN 0.552 nan 8.250 nan 0.000 0.482 105 P HA -0.059 nan 4.420 nan 0.000 0.266 105 P C 0.096 177.415 177.300 0.032 0.000 1.195 105 P CA 0.224 63.288 63.100 -0.059 0.000 0.768 105 P CB 0.125 31.724 31.700 -0.168 0.000 0.838 106 F N 0.813 120.813 119.950 0.084 0.000 2.721 106 F HA 0.528 5.054 4.527 -0.001 0.000 0.301 106 F C 0.565 176.433 175.800 0.113 0.000 1.096 106 F CA -0.507 57.559 58.000 0.109 0.000 1.308 106 F CB 0.211 39.308 39.000 0.162 0.000 1.086 106 F HN 0.117 nan 8.300 nan 0.000 0.587 107 M N 0.662 120.086 119.600 -0.293 0.000 2.325 107 M HA 0.458 4.937 4.480 -0.001 0.000 0.285 107 M C -1.553 174.495 176.300 -0.420 0.000 1.119 107 M CA -0.244 54.898 55.300 -0.264 0.000 0.959 107 M CB 2.014 34.484 32.600 -0.217 0.000 1.737 107 M HN -0.091 nan 8.290 nan 0.000 0.486 108 S N 4.684 120.191 115.700 -0.322 0.000 2.565 108 S HA 0.939 5.409 4.470 -0.001 0.000 0.290 108 S C -0.876 173.496 174.600 -0.380 0.000 1.150 108 S CA -0.738 57.262 58.200 -0.332 0.000 1.058 108 S CB 1.324 64.396 63.200 -0.212 0.000 1.032 108 S HN 0.647 nan 8.310 nan 0.000 0.510 109 L N -0.685 120.303 121.223 -0.391 0.000 3.064 109 L HA 1.042 5.381 4.340 -0.001 0.000 0.282 109 L C -0.517 176.174 176.870 -0.297 0.000 1.045 109 L CA -1.041 53.587 54.840 -0.352 0.000 0.986 109 L CB 1.099 42.865 42.059 -0.488 0.000 1.571 109 L HN 0.761 nan 8.230 nan 0.000 0.377 110 G N -0.249 108.399 108.800 -0.254 0.000 2.646 110 G HA2 0.601 4.560 3.960 -0.001 0.000 0.291 110 G HA3 0.601 4.560 3.960 -0.001 0.000 0.291 110 G C -1.527 173.221 174.900 -0.252 0.000 1.445 110 G CA -0.938 44.003 45.100 -0.265 0.000 0.814 110 G HN 0.705 nan 8.290 nan 0.000 0.495 111 I N 1.639 121.999 120.570 -0.349 0.000 2.648 111 I HA 0.333 4.502 4.170 -0.001 0.000 0.284 111 I C 0.920 176.914 176.117 -0.204 0.000 1.153 111 I CA 0.285 61.399 61.300 -0.311 0.000 1.426 111 I CB 1.121 38.815 38.000 -0.510 0.000 1.381 111 I HN 0.613 nan 8.210 nan 0.000 0.571 112 S N 6.293 121.922 115.700 -0.119 0.000 2.697 112 S HA 0.713 5.182 4.470 -0.001 0.000 0.289 112 S C -0.738 173.837 174.600 -0.041 0.000 1.149 112 S CA -0.977 57.184 58.200 -0.064 0.000 0.850 112 S CB 1.822 65.004 63.200 -0.031 0.000 1.151 112 S HN 0.402 nan 8.310 nan 0.000 0.491 113 I N 1.363 121.923 120.570 -0.017 0.000 2.354 113 I HA 0.415 4.585 4.170 -0.001 0.000 0.292 113 I C -0.414 175.716 176.117 0.021 0.000 0.989 113 I CA -0.504 60.788 61.300 -0.013 0.000 1.188 113 I CB 1.696 39.683 38.000 -0.022 0.000 1.342 113 I HN 0.643 nan 8.210 nan 0.000 0.457 114 M N 8.631 128.262 119.600 0.050 0.000 2.167 114 M HA 0.601 5.080 4.480 -0.001 0.000 0.333 114 M C -1.072 175.285 176.300 0.095 0.000 1.030 114 M CA -0.499 54.862 55.300 0.102 0.000 0.963 114 M CB 1.116 33.830 32.600 0.191 0.000 1.589 114 M HN 0.606 nan 8.290 nan 0.000 0.431 115 I N 1.073 121.687 120.570 0.074 0.000 2.957 115 I HA 0.666 4.835 4.170 -0.001 0.000 0.310 115 I C -0.956 175.204 176.117 0.072 0.000 1.063 115 I CA -1.212 60.127 61.300 0.064 0.000 1.033 115 I CB 1.764 39.786 38.000 0.038 0.000 1.230 115 I HN 0.600 nan 8.210 nan 0.000 0.447 116 K N 3.124 123.568 120.400 0.073 0.000 2.322 116 K HA 0.252 4.571 4.320 -0.001 0.000 0.283 116 K C -0.480 176.149 176.600 0.048 0.000 1.042 116 K CA -0.108 56.218 56.287 0.065 0.000 0.958 116 K CB 0.715 33.256 32.500 0.069 0.000 0.984 116 K HN 0.562 nan 8.250 nan 0.000 0.473 117 K N 2.544 122.969 120.400 0.041 0.000 2.530 117 K HA 0.021 4.340 4.320 -0.001 0.000 0.280 117 K C 0.785 177.403 176.600 0.029 0.000 1.004 117 K CA 1.297 57.604 56.287 0.033 0.000 1.071 117 K CB 0.162 32.679 32.500 0.029 0.000 0.876 117 K HN 0.946 nan 8.250 nan 0.000 0.487 118 G N 2.086 110.901 108.800 0.025 0.000 2.259 118 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 118 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 118 G C 0.210 175.123 174.900 0.021 0.000 1.001 118 G CA -0.115 44.998 45.100 0.022 0.000 0.627 118 G HN 0.584 nan 8.290 nan 0.000 0.501 119 T N 4.527 119.096 114.554 0.025 0.000 2.871 119 T HA 0.411 4.760 4.350 -0.001 0.000 0.296 119 T C -1.593 173.116 174.700 0.015 0.000 0.998 119 T CA 0.615 62.729 62.100 0.024 0.000 1.162 119 T CB 1.382 70.267 68.868 0.028 0.000 0.947 119 T HN 0.304 nan 8.240 nan 0.000 0.536 120 P HA 0.297 nan 4.420 nan 0.000 0.230 120 P C -0.900 176.399 177.300 -0.001 0.000 1.791 120 P CA -0.070 63.033 63.100 0.005 0.000 1.020 120 P CB -0.212 31.491 31.700 0.005 0.000 1.977 121 I N 1.503 122.070 120.570 -0.004 0.000 2.607 121 I HA 0.208 4.377 4.170 -0.001 0.000 0.290 121 I C 0.756 176.867 176.117 -0.011 0.000 1.129 121 I CA -0.526 60.765 61.300 -0.015 0.000 1.042 121 I CB 2.533 40.516 38.000 -0.027 0.000 1.242 121 I HN 0.098 nan 8.210 nan 0.000 0.421 122 E N 3.133 123.325 120.200 -0.013 0.000 2.601 122 E HA 0.187 4.536 4.350 -0.001 0.000 0.219 122 E C -0.191 176.406 176.600 -0.006 0.000 0.964 122 E CA -0.012 56.384 56.400 -0.006 0.000 1.050 122 E CB 1.068 30.766 29.700 -0.003 0.000 1.068 122 E HN 0.708 nan 8.360 nan 0.000 0.496 123 S N -1.585 114.107 115.700 -0.014 0.000 2.643 123 S HA 0.491 4.961 4.470 -0.001 0.000 0.266 123 S C 0.574 175.166 174.600 -0.013 0.000 1.130 123 S CA -0.370 57.829 58.200 -0.001 0.000 0.817 123 S CB 0.850 64.056 63.200 0.009 0.000 1.107 123 S HN -0.039 nan 8.310 nan 0.000 0.471 124 A N 0.668 123.511 122.820 0.039 0.000 1.898 124 A HA 0.003 4.322 4.320 -0.001 0.000 0.216 124 A C 1.934 179.531 177.584 0.022 0.000 1.181 124 A CA 1.902 53.976 52.037 0.061 0.000 0.620 124 A CB -1.251 17.925 19.000 0.294 0.000 0.819 124 A HN 0.957 nan 8.150 nan 0.000 0.442 125 E N -0.026 120.191 120.200 0.028 0.000 2.070 125 E HA -0.295 4.055 4.350 -0.001 0.000 0.197 125 E C 1.461 178.048 176.600 -0.023 0.000 1.004 125 E CA 1.730 58.129 56.400 -0.002 0.000 0.805 125 E CB -0.212 29.481 29.700 -0.013 0.000 0.744 125 E HN 0.570 nan 8.360 nan 0.000 0.451 126 D N 0.297 120.678 120.400 -0.032 0.000 2.116 126 D HA -0.186 4.453 4.640 -0.001 0.000 0.193 126 D C 2.027 178.284 176.300 -0.071 0.000 0.998 126 D CA 1.126 55.101 54.000 -0.042 0.000 0.836 126 D CB -0.205 40.573 40.800 -0.037 0.000 0.951 126 D HN 0.209 nan 8.370 nan 0.000 0.449 127 L N 0.553 121.690 121.223 -0.142 0.000 2.042 127 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 127 L C 2.494 179.273 176.870 -0.151 0.000 1.076 127 L CA 1.481 56.159 54.840 -0.269 0.000 0.749 127 L CB -0.608 41.026 42.059 -0.709 0.000 0.893 127 L HN 0.141 nan 8.230 nan 0.000 0.432 128 S N -0.517 115.130 115.700 -0.088 0.000 2.402 128 S HA -0.168 4.301 4.470 -0.001 0.000 0.229 128 S C 1.629 176.241 174.600 0.019 0.000 1.021 128 S CA 0.753 58.973 58.200 0.033 0.000 0.974 128 S CB -0.292 62.949 63.200 0.069 0.000 0.800 128 S HN 0.391 nan 8.310 nan 0.000 0.484 129 K N 1.432 121.829 120.400 -0.005 0.000 2.551 129 K HA 0.169 4.488 4.320 -0.001 0.000 0.204 129 K C 0.163 176.754 176.600 -0.014 0.000 1.033 129 K CA -0.074 56.209 56.287 -0.006 0.000 1.187 129 K CB 0.054 32.549 32.500 -0.009 0.000 0.900 129 K HN 0.711 nan 8.250 nan 0.000 0.499 130 Q N -2.119 117.668 119.800 -0.023 0.000 2.707 130 Q HA 0.270 4.610 4.340 -0.001 0.000 0.307 130 Q C 0.278 176.238 176.000 -0.067 0.000 0.934 130 Q CA -0.857 54.928 55.803 -0.031 0.000 0.753 130 Q CB 0.974 29.700 28.738 -0.020 0.000 1.478 130 Q HN -0.024 nan 8.270 nan 0.000 0.458 131 T N -5.086 109.429 114.554 -0.065 0.000 3.051 131 T HA 0.196 4.545 4.350 -0.001 0.000 0.254 131 T C 1.003 175.669 174.700 -0.056 0.000 0.916 131 T CA 0.201 62.237 62.100 -0.106 0.000 0.894 131 T CB -0.133 68.692 68.868 -0.070 0.000 1.251 131 T HN 0.427 nan 8.240 nan 0.000 0.517 132 E N 1.635 121.823 120.200 -0.020 0.000 2.086 132 E HA -0.061 4.289 4.350 -0.001 0.000 0.200 132 E C 0.424 177.037 176.600 0.021 0.000 1.012 132 E CA 0.976 57.379 56.400 0.004 0.000 0.812 132 E CB -0.227 29.478 29.700 0.008 0.000 0.743 132 E HN 0.643 nan 8.360 nan 0.000 0.453 133 I N 1.023 121.608 120.570 0.026 0.000 2.325 133 I HA 0.166 4.335 4.170 -0.001 0.000 0.291 133 I C 0.347 176.513 176.117 0.083 0.000 1.019 133 I CA -0.550 60.788 61.300 0.063 0.000 1.302 133 I CB 1.479 39.516 38.000 0.062 0.000 1.401 133 I HN -0.113 nan 8.210 nan 0.000 0.485 134 A N 7.009 129.897 122.820 0.114 0.000 2.304 134 A HA 0.720 5.039 4.320 -0.001 0.000 0.271 134 A C -0.926 176.691 177.584 0.055 0.000 1.091 134 A CA -0.079 52.030 52.037 0.120 0.000 0.812 134 A CB 0.476 19.629 19.000 0.254 0.000 1.056 134 A HN 0.721 nan 8.150 nan 0.000 0.489 135 Y N -2.049 118.259 120.300 0.013 0.000 2.521 135 Y HA 0.708 5.257 4.550 -0.001 0.000 0.332 135 Y C -0.115 175.715 175.900 -0.117 0.000 1.121 135 Y CA -0.517 57.414 58.100 -0.282 0.000 1.037 135 Y CB 0.656 39.002 38.460 -0.191 0.000 1.330 135 Y HN 1.109 nan 8.280 nan 0.000 0.452 136 G N 0.324 109.126 108.800 0.004 0.000 2.749 136 G HA2 0.682 4.642 3.960 -0.001 0.000 0.300 136 G HA3 0.682 4.642 3.960 -0.001 0.000 0.300 136 G C -1.221 173.832 174.900 0.254 0.000 1.352 136 G CA -0.428 44.703 45.100 0.053 0.000 0.789 136 G HN 1.194 nan 8.290 nan 0.000 0.509 137 T N -2.650 112.156 114.554 0.419 0.000 2.742 137 T HA 0.664 5.013 4.350 -0.001 0.000 0.282 137 T C -0.509 174.563 174.700 0.619 0.000 1.025 137 T CA -0.657 61.673 62.100 0.383 0.000 1.020 137 T CB 1.348 70.408 68.868 0.321 0.000 1.317 137 T HN 0.896 nan 8.240 nan 0.000 0.538 138 L N 1.565 123.044 121.223 0.427 0.000 2.483 138 L HA 0.276 4.615 4.340 -0.001 0.000 0.276 138 L C 1.423 178.474 176.870 0.302 0.000 1.213 138 L CA 0.450 55.527 54.840 0.396 0.000 0.843 138 L CB 0.104 42.320 42.059 0.262 0.000 1.107 138 L HN 0.886 nan 8.230 nan 0.000 0.487 139 D N 0.422 120.970 120.400 0.247 0.000 2.221 139 D HA -0.074 4.565 4.640 -0.001 0.000 0.204 139 D C -0.044 176.251 176.300 -0.008 0.000 0.982 139 D CA 1.367 55.429 54.000 0.103 0.000 0.857 139 D CB 0.232 41.107 40.800 0.125 0.000 0.934 139 D HN 0.618 nan 8.370 nan 0.000 0.475 140 S N -2.443 113.295 115.700 0.064 0.000 2.537 140 S HA 0.751 5.220 4.470 -0.001 0.000 0.270 140 S C -0.076 174.576 174.600 0.087 0.000 1.142 140 S CA -0.225 58.004 58.200 0.048 0.000 0.870 140 S CB 2.134 65.370 63.200 0.061 0.000 1.112 140 S HN 0.401 nan 8.310 nan 0.000 0.466 141 G N 1.022 109.861 108.800 0.065 0.000 2.359 141 G HA2 0.281 4.240 3.960 -0.001 0.000 0.303 141 G HA3 0.281 4.240 3.960 -0.001 0.000 0.303 141 G C 0.437 175.355 174.900 0.029 0.000 1.293 141 G CA 0.239 45.371 45.100 0.054 0.000 0.964 141 G HN 1.801 nan 8.290 nan 0.000 0.531 142 S N -1.267 114.432 115.700 -0.001 0.000 2.419 142 S HA -0.068 4.402 4.470 -0.001 0.000 0.233 142 S C 2.120 176.734 174.600 0.023 0.000 1.016 142 S CA 2.581 60.784 58.200 0.005 0.000 0.974 142 S CB -0.462 62.721 63.200 -0.028 0.000 0.786 142 S HN 0.897 nan 8.310 nan 0.000 0.492 143 T N 2.262 116.829 114.554 0.021 0.000 2.701 143 T HA -0.011 4.338 4.350 -0.001 0.000 0.263 143 T C 1.775 176.652 174.700 0.295 0.000 1.040 143 T CA 1.523 63.686 62.100 0.105 0.000 1.147 143 T CB -0.303 68.610 68.868 0.075 0.000 0.865 143 T HN 0.541 nan 8.240 nan 0.000 0.426 144 K N 0.818 121.346 120.400 0.213 0.000 2.063 144 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 144 K C 2.331 178.941 176.600 0.018 0.000 1.048 144 K CA 1.643 58.050 56.287 0.200 0.000 0.928 144 K CB -0.085 32.443 32.500 0.045 0.000 0.713 144 K HN 0.160 nan 8.250 nan 0.000 0.442 145 E N 0.139 120.326 120.200 -0.022 0.000 2.153 145 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 145 E C 1.637 178.155 176.600 -0.137 0.000 0.988 145 E CA 1.240 57.572 56.400 -0.114 0.000 0.811 145 E CB -0.361 29.311 29.700 -0.045 0.000 0.746 145 E HN 0.397 nan 8.360 nan 0.000 0.466 146 F N -0.329 119.511 119.950 -0.184 0.000 2.095 146 F HA -0.158 4.368 4.527 -0.002 0.000 0.298 146 F C 1.620 177.200 175.800 -0.366 0.000 1.104 146 F CA 1.601 59.424 58.000 -0.294 0.000 1.232 146 F CB -0.429 38.331 39.000 -0.401 0.000 0.987 146 F HN 0.056 nan 8.300 nan 0.000 0.475 147 F N 0.507 120.312 119.950 -0.243 0.000 2.146 147 F HA -0.047 4.479 4.527 -0.002 0.000 0.298 147 F C 2.697 178.071 175.800 -0.710 0.000 1.096 147 F CA 1.687 59.514 58.000 -0.290 0.000 1.275 147 F CB -0.836 38.257 39.000 0.155 0.000 1.008 147 F HN -0.145 nan 8.300 nan 0.000 0.480 148 R N 0.286 120.152 120.500 -1.057 0.000 2.159 148 R HA -0.122 4.217 4.340 -0.001 0.000 0.237 148 R C 1.705 177.559 176.300 -0.742 0.000 1.131 148 R CA 1.162 56.261 56.100 -1.668 0.000 0.982 148 R CB 0.053 29.546 30.300 -1.346 0.000 0.868 148 R HN 0.044 nan 8.270 nan 0.000 0.453 149 R N -0.339 119.852 120.500 -0.515 0.000 2.282 149 R HA 0.167 4.506 4.340 -0.001 0.000 0.195 149 R C 0.711 176.827 176.300 -0.306 0.000 0.909 149 R CA 0.091 55.992 56.100 -0.331 0.000 1.039 149 R CB -0.160 29.982 30.300 -0.264 0.000 1.015 149 R HN 0.009 nan 8.270 nan 0.000 0.513 150 S N 1.290 116.736 115.700 -0.424 0.000 2.566 150 S HA 0.016 4.485 4.470 -0.001 0.000 0.280 150 S C 0.917 175.443 174.600 -0.123 0.000 1.343 150 S CA 0.275 58.269 58.200 -0.342 0.000 1.036 150 S CB 0.533 63.491 63.200 -0.404 0.000 0.866 150 S HN 0.036 nan 8.310 nan 0.000 0.526 151 K N 2.301 122.655 120.400 -0.076 0.000 2.402 151 K HA 0.240 4.559 4.320 -0.001 0.000 0.203 151 K C -0.329 176.259 176.600 -0.020 0.000 1.077 151 K CA -0.050 56.218 56.287 -0.030 0.000 1.051 151 K CB 0.005 32.484 32.500 -0.035 0.000 0.907 151 K HN 0.481 nan 8.250 nan 0.000 0.554 152 I N 1.831 122.385 120.570 -0.028 0.000 2.517 152 I HA -0.036 4.133 4.170 -0.001 0.000 0.285 152 I C 1.683 177.739 176.117 -0.103 0.000 1.106 152 I CA 0.024 61.260 61.300 -0.106 0.000 1.402 152 I CB 0.959 38.811 38.000 -0.246 0.000 1.399 152 I HN 0.086 nan 8.210 nan 0.000 0.535 153 A N 6.166 128.933 122.820 -0.089 0.000 1.909 153 A HA -0.218 4.101 4.320 -0.001 0.000 0.221 153 A C 2.245 179.815 177.584 -0.023 0.000 1.223 153 A CA 2.602 54.616 52.037 -0.038 0.000 0.658 153 A CB -1.036 17.939 19.000 -0.043 0.000 0.831 153 A HN 0.594 nan 8.150 nan 0.000 0.462 154 V N -1.001 118.828 119.914 -0.142 0.000 2.287 154 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 154 V C 2.401 178.586 176.094 0.151 0.000 1.053 154 V CA 2.357 64.606 62.300 -0.085 0.000 1.027 154 V CB -1.077 30.590 31.823 -0.259 0.000 0.646 154 V HN 0.556 nan 8.190 nan 0.000 0.447 155 F N 0.748 120.802 119.950 0.174 0.000 2.146 155 F HA -0.083 4.443 4.527 -0.001 0.000 0.298 155 F C 2.299 178.310 175.800 0.351 0.000 1.096 155 F CA 1.284 59.456 58.000 0.288 0.000 1.275 155 F CB -1.250 37.779 39.000 0.048 0.000 1.008 155 F HN 0.302 nan 8.300 nan 0.000 0.480 156 D N 0.392 121.018 120.400 0.376 0.000 2.144 156 D HA -0.212 4.428 4.640 -0.001 0.000 0.199 156 D C 2.191 178.717 176.300 0.375 0.000 0.984 156 D CA 1.438 55.645 54.000 0.345 0.000 0.834 156 D CB -0.135 40.782 40.800 0.196 0.000 0.955 156 D HN 0.210 nan 8.370 nan 0.000 0.465 157 K N -0.594 119.982 120.400 0.292 0.000 2.057 157 K HA -0.115 4.205 4.320 -0.001 0.000 0.206 157 K C 2.182 178.985 176.600 0.340 0.000 1.050 157 K CA 1.105 57.543 56.287 0.252 0.000 0.935 157 K CB -0.090 32.515 32.500 0.175 0.000 0.715 157 K HN 0.205 nan 8.250 nan 0.000 0.439 158 M N -0.381 119.490 119.600 0.451 0.000 2.229 158 M HA -0.174 4.306 4.480 -0.001 0.000 0.264 158 M C 2.008 178.624 176.300 0.526 0.000 1.063 158 M CA 1.349 56.986 55.300 0.562 0.000 1.114 158 M CB -0.335 32.610 32.600 0.575 0.000 1.387 158 M HN 0.422 nan 8.290 nan 0.000 0.420 159 W N 1.064 122.569 121.300 0.342 0.000 2.409 159 W HA -0.152 4.507 4.660 -0.002 0.000 0.299 159 W C 1.622 178.248 176.519 0.179 0.000 1.203 159 W CA 1.564 59.065 57.345 0.259 0.000 1.298 159 W CB -0.270 29.363 29.460 0.289 0.000 1.127 159 W HN 0.128 nan 8.180 nan 0.000 0.528 160 T N 0.664 115.253 114.554 0.057 0.000 2.720 160 T HA -0.328 4.021 4.350 -0.001 0.000 0.268 160 T C 1.340 175.952 174.700 -0.146 0.000 1.037 160 T CA 2.163 64.204 62.100 -0.100 0.000 1.144 160 T CB -0.934 67.973 68.868 0.066 0.000 0.864 160 T HN 0.391 nan 8.240 nan 0.000 0.444 161 Y N 1.471 121.700 120.300 -0.118 0.000 2.133 161 Y HA -0.040 4.510 4.550 -0.001 0.000 0.287 161 Y C 2.316 178.037 175.900 -0.298 0.000 1.134 161 Y CA 1.204 59.199 58.100 -0.175 0.000 1.133 161 Y CB -0.515 37.864 38.460 -0.134 0.000 0.987 161 Y HN 0.087 nan 8.280 nan 0.000 0.502 162 M N 0.796 119.981 119.600 -0.692 0.000 2.080 162 M HA -0.228 4.251 4.480 -0.001 0.000 0.260 162 M C 2.338 178.230 176.300 -0.680 0.000 1.068 162 M CA 2.427 57.215 55.300 -0.852 0.000 1.109 162 M CB -0.453 31.934 32.600 -0.355 0.000 1.342 162 M HN 0.385 nan 8.290 nan 0.000 0.405 163 R N -0.710 119.373 120.500 -0.695 0.000 2.189 163 R HA -0.014 4.325 4.340 -0.001 0.000 0.223 163 R C 1.283 177.375 176.300 -0.348 0.000 1.092 163 R CA 1.639 57.400 56.100 -0.566 0.000 0.989 163 R CB -0.419 29.230 30.300 -1.085 0.000 0.876 163 R HN 0.137 nan 8.270 nan 0.000 0.457 164 S N 0.094 115.556 115.700 -0.397 0.000 2.539 164 S HA 0.339 4.808 4.470 -0.001 0.000 0.221 164 S C 0.449 174.871 174.600 -0.296 0.000 0.987 164 S CA -0.114 57.923 58.200 -0.272 0.000 0.929 164 S CB 0.937 64.013 63.200 -0.207 0.000 0.832 164 S HN 0.516 nan 8.310 nan 0.000 0.492 165 A N 2.068 124.596 122.820 -0.486 0.000 2.498 165 A HA 0.387 4.707 4.320 -0.001 0.000 0.239 165 A C 0.113 177.531 177.584 -0.276 0.000 1.068 165 A CA 0.246 51.994 52.037 -0.482 0.000 0.766 165 A CB 0.209 18.699 19.000 -0.849 0.000 1.003 165 A HN 0.419 nan 8.150 nan 0.000 0.497 166 E N 1.948 122.042 120.200 -0.176 0.000 2.278 166 E HA 0.414 4.763 4.350 -0.001 0.000 0.272 166 E C -2.295 174.257 176.600 -0.079 0.000 0.890 166 E CA -1.495 54.838 56.400 -0.111 0.000 0.770 166 E CB 1.426 31.079 29.700 -0.079 0.000 1.212 166 E HN 0.773 nan 8.360 nan 0.000 0.415 167 P HA 0.023 nan 4.420 nan 0.000 0.274 167 P C -0.086 177.149 177.300 -0.108 0.000 1.260 167 P CA -0.504 62.552 63.100 -0.073 0.000 0.793 167 P CB 0.659 32.324 31.700 -0.059 0.000 1.048 168 S N -0.557 115.093 115.700 -0.083 0.000 2.552 168 S HA 0.030 4.499 4.470 -0.001 0.000 0.289 168 S C 1.100 175.603 174.600 -0.161 0.000 1.304 168 S CA -0.296 57.846 58.200 -0.095 0.000 1.063 168 S CB -0.223 62.999 63.200 0.036 0.000 0.848 168 S HN 0.338 nan 8.310 nan 0.000 0.499 169 V N 3.201 122.899 119.914 -0.359 0.000 3.647 169 V HA 0.436 4.555 4.120 -0.001 0.000 0.279 169 V C 0.063 176.037 176.094 -0.199 0.000 1.314 169 V CA -0.218 61.928 62.300 -0.257 0.000 1.125 169 V CB -1.193 30.410 31.823 -0.366 0.000 0.907 169 V HN 0.618 nan 8.190 nan 0.000 0.434 170 F N 1.745 121.758 119.950 0.104 0.000 2.379 170 F HA 0.704 5.230 4.527 -0.001 0.000 0.332 170 F C 0.307 176.177 175.800 0.116 0.000 1.096 170 F CA -0.940 57.152 58.000 0.153 0.000 1.105 170 F CB 1.574 40.645 39.000 0.118 0.000 1.189 170 F HN 0.031 nan 8.300 nan 0.000 0.515 171 V N 0.710 120.835 119.914 0.352 0.000 2.960 171 V HA 0.585 4.704 4.120 -0.001 0.000 0.315 171 V C 0.631 176.840 176.094 0.192 0.000 1.087 171 V CA -1.093 61.317 62.300 0.184 0.000 0.982 171 V CB 2.050 33.916 31.823 0.071 0.000 1.039 171 V HN 0.778 nan 8.190 nan 0.000 0.437 172 R N 0.911 121.484 120.500 0.123 0.000 2.115 172 R HA 0.159 4.498 4.340 -0.001 0.000 0.226 172 R C 0.687 177.070 176.300 0.138 0.000 1.100 172 R CA 1.451 57.622 56.100 0.118 0.000 0.980 172 R CB -0.018 30.327 30.300 0.076 0.000 0.875 172 R HN 1.005 nan 8.270 nan 0.000 0.445 173 T N -5.223 109.407 114.554 0.127 0.000 2.864 173 T HA 0.207 4.556 4.350 -0.001 0.000 0.299 173 T C 0.780 175.573 174.700 0.156 0.000 1.166 173 T CA -0.863 61.329 62.100 0.153 0.000 1.007 173 T CB 1.951 70.882 68.868 0.105 0.000 1.219 173 T HN -0.197 nan 8.240 nan 0.000 0.506 174 T N 1.349 116.036 114.554 0.222 0.000 2.684 174 T HA -0.091 4.258 4.350 -0.001 0.000 0.267 174 T C 2.368 177.131 174.700 0.106 0.000 1.036 174 T CA 1.926 64.178 62.100 0.254 0.000 1.148 174 T CB -0.862 68.187 68.868 0.302 0.000 0.863 174 T HN 0.878 nan 8.240 nan 0.000 0.436 175 A N 1.037 123.912 122.820 0.092 0.000 1.972 175 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 175 A C 2.183 179.759 177.584 -0.014 0.000 1.169 175 A CA 1.786 53.853 52.037 0.049 0.000 0.635 175 A CB -0.524 18.509 19.000 0.055 0.000 0.810 175 A HN 0.612 nan 8.150 nan 0.000 0.446 176 E N -0.711 119.470 120.200 -0.031 0.000 2.152 176 E HA -0.072 4.277 4.350 -0.001 0.000 0.192 176 E C 2.012 178.499 176.600 -0.189 0.000 0.983 176 E CA 0.764 57.118 56.400 -0.076 0.000 0.818 176 E CB -0.267 29.410 29.700 -0.039 0.000 0.758 176 E HN 0.550 nan 8.360 nan 0.000 0.467 177 G N 0.271 108.864 108.800 -0.344 0.000 2.408 177 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.215 177 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.215 177 G C 1.600 176.217 174.900 -0.470 0.000 1.156 177 G CA 0.571 45.191 45.100 -0.800 0.000 0.793 177 G HN 0.171 nan 8.290 nan 0.000 0.535 178 V N 1.556 121.334 119.914 -0.227 0.000 2.358 178 V HA -0.083 4.036 4.120 -0.001 0.000 0.246 178 V C 3.303 179.388 176.094 -0.016 0.000 1.047 178 V CA 1.904 64.189 62.300 -0.026 0.000 1.035 178 V CB -0.772 31.079 31.823 0.046 0.000 0.658 178 V HN 0.439 nan 8.190 nan 0.000 0.452 179 A N 0.161 122.954 122.820 -0.046 0.000 1.902 179 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 179 A C 2.404 179.957 177.584 -0.051 0.000 1.181 179 A CA 2.112 54.127 52.037 -0.036 0.000 0.623 179 A CB -0.584 18.391 19.000 -0.042 0.000 0.818 179 A HN 0.488 nan 8.150 nan 0.000 0.443 180 R N -0.513 119.920 120.500 -0.111 0.000 2.120 180 R HA -0.072 4.267 4.340 -0.001 0.000 0.234 180 R C 1.820 178.109 176.300 -0.019 0.000 1.123 180 R CA 1.543 57.538 56.100 -0.174 0.000 0.975 180 R CB -0.313 29.722 30.300 -0.443 0.000 0.866 180 R HN 0.312 nan 8.270 nan 0.000 0.446 181 V N 0.757 120.744 119.914 0.122 0.000 2.358 181 V HA -0.184 3.935 4.120 -0.001 0.000 0.246 181 V C 2.310 178.477 176.094 0.121 0.000 1.047 181 V CA 1.826 64.267 62.300 0.235 0.000 1.035 181 V CB -0.436 31.519 31.823 0.221 0.000 0.658 181 V HN 0.367 nan 8.190 nan 0.000 0.452 182 R N 0.787 121.328 120.500 0.068 0.000 2.120 182 R HA -0.148 4.191 4.340 -0.001 0.000 0.234 182 R C 2.043 178.363 176.300 0.032 0.000 1.123 182 R CA 1.541 57.668 56.100 0.045 0.000 0.975 182 R CB -0.207 30.110 30.300 0.029 0.000 0.866 182 R HN 0.649 nan 8.270 nan 0.000 0.446 183 K N -0.821 119.590 120.400 0.018 0.000 2.372 183 K HA 0.207 4.526 4.320 -0.001 0.000 0.200 183 K C 0.554 177.161 176.600 0.013 0.000 1.022 183 K CA 0.271 56.562 56.287 0.007 0.000 1.125 183 K CB 0.837 33.329 32.500 -0.014 0.000 0.855 183 K HN -0.191 nan 8.250 nan 0.000 0.524 184 S N 1.811 117.534 115.700 0.039 0.000 2.622 184 S HA 0.122 4.591 4.470 -0.001 0.000 0.236 184 S C -0.319 174.319 174.600 0.063 0.000 0.956 184 S CA -0.455 57.778 58.200 0.055 0.000 0.971 184 S CB 0.039 63.304 63.200 0.109 0.000 0.782 184 S HN 0.270 nan 8.310 nan 0.000 0.468 185 K N 0.477 120.905 120.400 0.048 0.000 2.971 185 K HA -0.249 4.070 4.320 -0.001 0.000 0.265 185 K C 0.925 177.556 176.600 0.052 0.000 1.052 185 K CA 0.863 57.175 56.287 0.042 0.000 0.780 185 K CB -2.409 30.110 32.500 0.032 0.000 1.214 185 K HN 0.787 nan 8.250 nan 0.000 0.478 186 G N -0.293 108.549 108.800 0.070 0.000 2.157 186 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.239 186 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.239 186 G C 0.511 175.461 174.900 0.083 0.000 0.982 186 G CA 0.387 45.530 45.100 0.072 0.000 0.650 186 G HN 0.207 nan 8.290 nan 0.000 0.527 187 K N -0.714 119.748 120.400 0.105 0.000 2.417 187 K HA 0.303 4.622 4.320 -0.001 0.000 0.196 187 K C -0.167 176.549 176.600 0.194 0.000 1.023 187 K CA -0.151 56.206 56.287 0.116 0.000 1.122 187 K CB 0.306 32.861 32.500 0.091 0.000 0.850 187 K HN 0.595 nan 8.250 nan 0.000 0.521 188 Y N 0.016 120.355 120.300 0.065 0.000 2.433 188 Y HA 0.489 5.039 4.550 -0.001 0.000 0.337 188 Y C -1.475 174.500 175.900 0.125 0.000 1.026 188 Y CA -1.258 56.897 58.100 0.092 0.000 1.037 188 Y CB 1.547 40.044 38.460 0.061 0.000 1.245 188 Y HN -0.027 nan 8.280 nan 0.000 0.443 189 A N 4.718 127.277 122.820 -0.434 0.000 2.356 189 A HA 0.683 5.002 4.320 -0.001 0.000 0.323 189 A C -2.450 174.895 177.584 -0.399 0.000 1.119 189 A CA -0.583 51.313 52.037 -0.235 0.000 0.790 189 A CB 0.993 19.934 19.000 -0.099 0.000 1.273 189 A HN 0.699 nan 8.150 nan 0.000 0.452 190 Y N 1.536 121.714 120.300 -0.203 0.000 2.350 190 Y HA 0.581 5.130 4.550 -0.001 0.000 0.338 190 Y C -1.079 174.832 175.900 0.018 0.000 0.961 190 Y CA -1.198 56.863 58.100 -0.065 0.000 1.100 190 Y CB 1.421 39.963 38.460 0.137 0.000 1.179 190 Y HN 0.552 nan 8.280 nan 0.000 0.454 191 L N 8.314 129.333 121.223 -0.340 0.000 2.261 191 L HA 0.518 4.857 4.340 -0.001 0.000 0.289 191 L C -0.574 175.998 176.870 -0.497 0.000 1.059 191 L CA -0.377 54.302 54.840 -0.268 0.000 0.816 191 L CB 0.259 42.280 42.059 -0.063 0.000 1.191 191 L HN 0.641 nan 8.230 nan 0.000 0.431 192 L N -0.095 120.918 121.223 -0.350 0.000 2.403 192 L HA 0.643 4.982 4.340 -0.001 0.000 0.253 192 L C -0.695 176.116 176.870 -0.097 0.000 1.045 192 L CA -1.121 53.560 54.840 -0.265 0.000 0.845 192 L CB 1.836 43.758 42.059 -0.230 0.000 1.447 192 L HN 0.306 nan 8.230 nan 0.000 0.411 193 E N 0.678 120.855 120.200 -0.039 0.000 2.414 193 E HA 0.035 4.384 4.350 -0.001 0.000 0.263 193 E C 0.988 177.613 176.600 0.041 0.000 1.000 193 E CA 0.541 56.929 56.400 -0.020 0.000 0.914 193 E CB 1.211 30.934 29.700 0.039 0.000 0.948 193 E HN 0.764 nan 8.360 nan 0.000 0.444 194 S N 1.723 117.416 115.700 -0.011 0.000 2.402 194 S HA -0.277 4.192 4.470 -0.001 0.000 0.233 194 S C 1.920 176.597 174.600 0.127 0.000 1.030 194 S CA 1.881 60.099 58.200 0.031 0.000 1.003 194 S CB -0.834 62.346 63.200 -0.032 0.000 0.813 194 S HN 0.727 nan 8.310 nan 0.000 0.477 195 T N 0.332 114.974 114.554 0.147 0.000 2.684 195 T HA -0.060 4.289 4.350 -0.001 0.000 0.267 195 T C 1.740 176.780 174.700 0.567 0.000 1.036 195 T CA 1.623 63.914 62.100 0.318 0.000 1.148 195 T CB -0.588 68.502 68.868 0.369 0.000 0.863 195 T HN 0.314 nan 8.240 nan 0.000 0.436 196 M N 1.728 121.598 119.600 0.451 0.000 2.200 196 M HA 0.132 4.611 4.480 -0.001 0.000 0.265 196 M C 2.314 178.823 176.300 0.350 0.000 1.066 196 M CA 0.836 56.384 55.300 0.413 0.000 1.127 196 M CB -0.865 31.950 32.600 0.358 0.000 1.379 196 M HN 0.194 nan 8.290 nan 0.000 0.420 197 N N 0.632 119.495 118.700 0.272 0.000 2.043 197 N HA -0.181 4.558 4.740 -0.001 0.000 0.193 197 N C 1.504 177.148 175.510 0.224 0.000 1.037 197 N CA 1.628 54.805 53.050 0.212 0.000 0.851 197 N CB -0.057 38.517 38.487 0.145 0.000 1.027 197 N HN 0.484 nan 8.380 nan 0.000 0.422 198 E N -1.150 119.221 120.200 0.285 0.000 2.110 198 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 198 E C 1.709 178.520 176.600 0.352 0.000 0.988 198 E CA 0.841 57.439 56.400 0.331 0.000 0.804 198 E CB -0.252 29.682 29.700 0.390 0.000 0.745 198 E HN 0.459 nan 8.360 nan 0.000 0.458 199 Y N 1.689 122.132 120.300 0.237 0.000 2.114 199 Y HA -0.220 4.329 4.550 -0.001 0.000 0.284 199 Y C 2.013 177.882 175.900 -0.053 0.000 1.143 199 Y CA 1.275 59.302 58.100 -0.121 0.000 1.135 199 Y CB -0.162 38.033 38.460 -0.443 0.000 0.980 199 Y HN -0.060 nan 8.280 nan 0.000 0.499 200 I N 0.924 121.427 120.570 -0.112 0.000 2.264 200 I HA -0.289 3.881 4.170 -0.001 0.000 0.248 200 I C 2.378 178.425 176.117 -0.117 0.000 1.111 200 I CA 1.777 62.981 61.300 -0.160 0.000 1.382 200 I CB -1.462 36.568 38.000 0.050 0.000 1.060 200 I HN 0.431 nan 8.210 nan 0.000 0.418 201 E N 0.536 120.727 120.200 -0.014 0.000 2.265 201 E HA -0.213 4.136 4.350 -0.001 0.000 0.196 201 E C 1.365 177.964 176.600 -0.002 0.000 0.996 201 E CA 0.836 57.251 56.400 0.025 0.000 0.832 201 E CB 0.257 30.011 29.700 0.090 0.000 0.756 201 E HN 0.436 nan 8.360 nan 0.000 0.491 202 Q N 0.228 119.989 119.800 -0.065 0.000 2.220 202 Q HA 0.127 4.466 4.340 -0.001 0.000 0.205 202 Q C -0.344 175.566 176.000 -0.149 0.000 0.865 202 Q CA 0.133 55.903 55.803 -0.055 0.000 0.960 202 Q CB 0.764 29.509 28.738 0.011 0.000 1.097 202 Q HN 0.037 nan 8.270 nan 0.000 0.493 203 R N 0.678 121.053 120.500 -0.210 0.000 2.664 203 R HA 0.426 4.765 4.340 -0.001 0.000 0.286 203 R C 0.130 176.373 176.300 -0.095 0.000 0.967 203 R CA -0.647 55.333 56.100 -0.200 0.000 0.933 203 R CB 1.323 31.431 30.300 -0.321 0.000 1.146 203 R HN -0.050 nan 8.270 nan 0.000 0.468 204 K N 2.587 122.951 120.400 -0.060 0.000 2.380 204 K HA 0.076 4.395 4.320 -0.001 0.000 0.267 204 K C -1.409 175.177 176.600 -0.023 0.000 0.990 204 K CA -0.999 55.271 56.287 -0.028 0.000 0.946 204 K CB 0.438 32.930 32.500 -0.014 0.000 0.937 204 K HN 0.339 nan 8.250 nan 0.000 0.491 205 P HA 0.080 nan 4.420 nan 0.000 0.253 205 P C -0.724 176.576 177.300 -0.001 0.000 1.508 205 P CA -0.051 63.047 63.100 -0.002 0.000 0.883 205 P CB -0.519 31.183 31.700 0.004 0.000 1.519 206 c N 1.116 119.711 118.600 -0.008 0.000 4.028 206 c HA -0.129 4.441 4.570 -0.001 0.000 0.300 206 c C 1.138 175.234 174.090 0.011 0.000 1.399 206 c CA 1.033 57.361 56.329 -0.001 0.000 2.051 206 c CB -3.111 39.401 42.510 0.003 0.000 1.318 206 c HN 0.527 nan 8.230 nan 0.000 0.696 207 D N -0.684 119.725 120.400 0.015 0.000 2.433 207 D HA 0.165 4.804 4.640 -0.001 0.000 0.211 207 D C 0.659 176.979 176.300 0.035 0.000 1.114 207 D CA 0.773 54.787 54.000 0.024 0.000 0.837 207 D CB -0.024 40.790 40.800 0.023 0.000 0.984 207 D HN 0.689 nan 8.370 nan 0.000 0.505 208 T N -2.619 111.958 114.554 0.038 0.000 2.948 208 T HA 0.698 5.047 4.350 -0.001 0.000 0.285 208 T C -0.157 174.575 174.700 0.054 0.000 1.019 208 T CA -0.966 61.167 62.100 0.055 0.000 1.013 208 T CB 2.261 71.171 68.868 0.070 0.000 1.117 208 T HN 0.108 nan 8.240 nan 0.000 0.533 209 M N 0.981 120.619 119.600 0.063 0.000 2.414 209 M HA 0.419 4.898 4.480 -0.001 0.000 0.287 209 M C -1.758 174.580 176.300 0.063 0.000 1.181 209 M CA -0.715 54.620 55.300 0.059 0.000 0.933 209 M CB 2.222 34.849 32.600 0.045 0.000 1.732 209 M HN 0.883 nan 8.290 nan 0.000 0.486 210 K N 3.509 123.948 120.400 0.066 0.000 2.276 210 K HA 0.555 4.874 4.320 -0.001 0.000 0.285 210 K C -1.821 174.803 176.600 0.040 0.000 1.062 210 K CA -0.432 55.891 56.287 0.060 0.000 0.918 210 K CB 1.329 33.872 32.500 0.072 0.000 1.055 210 K HN 0.562 nan 8.250 nan 0.000 0.477 211 V N 4.573 124.504 119.914 0.028 0.000 2.680 211 V HA 0.773 4.892 4.120 -0.001 0.000 0.309 211 V C -0.096 176.004 176.094 0.010 0.000 1.052 211 V CA 0.847 63.158 62.300 0.017 0.000 0.908 211 V CB 0.978 32.809 31.823 0.013 0.000 1.001 211 V HN 1.163 nan 8.190 nan 0.000 0.431 212 G N 4.083 112.888 108.800 0.008 0.000 2.782 212 G HA2 0.180 4.139 3.960 -0.001 0.000 0.228 212 G HA3 0.180 4.139 3.960 -0.001 0.000 0.228 212 G C 0.205 175.107 174.900 0.003 0.000 1.372 212 G CA -0.178 44.926 45.100 0.006 0.000 0.862 212 G HN 1.779 nan 8.290 nan 0.000 0.547 213 G N -0.601 108.201 108.800 0.003 0.000 2.547 213 G HA2 0.539 4.498 3.960 -0.001 0.000 0.291 213 G HA3 0.539 4.498 3.960 -0.001 0.000 0.291 213 G C 0.086 174.976 174.900 -0.017 0.000 1.211 213 G CA -0.194 44.902 45.100 -0.006 0.000 0.950 213 G HN 0.821 nan 8.290 nan 0.000 0.504 214 N N -0.711 117.965 118.700 -0.041 0.000 2.479 214 N HA 0.083 4.823 4.740 -0.001 0.000 0.257 214 N C 1.137 176.598 175.510 -0.082 0.000 1.232 214 N CA -0.545 52.455 53.050 -0.083 0.000 0.920 214 N CB 1.525 39.943 38.487 -0.115 0.000 1.105 214 N HN 0.146 nan 8.380 nan 0.000 0.444 215 L N 0.583 121.710 121.223 -0.161 0.000 2.313 215 L HA 0.030 4.369 4.340 -0.001 0.000 0.214 215 L C 0.745 177.475 176.870 -0.233 0.000 1.119 215 L CA 1.255 55.990 54.840 -0.176 0.000 0.809 215 L CB -0.594 41.190 42.059 -0.460 0.000 0.933 215 L HN 0.691 nan 8.230 nan 0.000 0.449 216 D N -3.995 116.207 120.400 -0.330 0.000 2.768 216 D HA 0.336 4.976 4.640 -0.001 0.000 0.327 216 D C -0.906 175.253 176.300 -0.236 0.000 1.302 216 D CA -0.640 53.194 54.000 -0.277 0.000 0.897 216 D CB 1.019 41.541 40.800 -0.464 0.000 1.420 216 D HN -0.255 nan 8.370 nan 0.000 0.494 217 S N -1.076 114.508 115.700 -0.194 0.000 2.538 217 S HA 0.780 5.249 4.470 -0.001 0.000 0.288 217 S C -0.680 173.803 174.600 -0.196 0.000 1.108 217 S CA -0.867 57.224 58.200 -0.183 0.000 0.971 217 S CB 1.679 64.802 63.200 -0.130 0.000 1.041 217 S HN 0.692 nan 8.310 nan 0.000 0.483 218 K N 0.434 120.693 120.400 -0.235 0.000 2.644 218 K HA 0.776 5.096 4.320 -0.001 0.000 0.284 218 K C -0.709 175.701 176.600 -0.317 0.000 1.023 218 K CA -1.315 54.824 56.287 -0.247 0.000 0.809 218 K CB 0.686 33.039 32.500 -0.244 0.000 1.504 218 K HN 0.704 nan 8.250 nan 0.000 0.365 219 G N -0.335 108.264 108.800 -0.335 0.000 2.695 219 G HA2 0.591 4.550 3.960 -0.001 0.000 0.290 219 G HA3 0.591 4.550 3.960 -0.001 0.000 0.290 219 G C -2.006 172.665 174.900 -0.381 0.000 1.410 219 G CA -0.616 44.230 45.100 -0.422 0.000 0.844 219 G HN 0.279 nan 8.290 nan 0.000 0.478 220 Y N -0.404 119.594 120.300 -0.503 0.000 2.334 220 Y HA 0.724 5.273 4.550 -0.001 0.000 0.328 220 Y C 0.869 176.422 175.900 -0.579 0.000 1.130 220 Y CA -1.014 56.745 58.100 -0.569 0.000 1.163 220 Y CB 2.078 40.048 38.460 -0.817 0.000 1.207 220 Y HN 0.740 nan 8.280 nan 0.000 0.471 221 G N 1.942 110.781 108.800 0.066 0.000 2.619 221 G HA2 0.627 4.586 3.960 -0.001 0.000 0.296 221 G HA3 0.627 4.586 3.960 -0.001 0.000 0.296 221 G C -1.452 173.844 174.900 0.660 0.000 1.334 221 G CA -0.943 44.381 45.100 0.373 0.000 0.934 221 G HN 0.540 nan 8.290 nan 0.000 0.476 222 I N 1.398 122.295 120.570 0.544 0.000 2.371 222 I HA 0.438 4.607 4.170 -0.001 0.000 0.290 222 I C 0.785 176.998 176.117 0.160 0.000 1.028 222 I CA -0.278 61.202 61.300 0.299 0.000 1.345 222 I CB 1.457 39.548 38.000 0.152 0.000 1.407 222 I HN 0.523 nan 8.210 nan 0.000 0.501 223 A N 5.062 127.867 122.820 -0.024 0.000 2.320 223 A HA 0.874 5.193 4.320 -0.001 0.000 0.334 223 A C -0.111 177.328 177.584 -0.241 0.000 1.147 223 A CA -0.382 51.457 52.037 -0.330 0.000 0.820 223 A CB 1.220 19.797 19.000 -0.705 0.000 1.218 223 A HN 0.723 nan 8.150 nan 0.000 0.482 224 T N -0.861 113.530 114.554 -0.271 0.000 2.883 224 T HA 0.722 5.072 4.350 -0.001 0.000 0.296 224 T C -3.212 171.349 174.700 -0.232 0.000 1.117 224 T CA -2.007 59.971 62.100 -0.203 0.000 1.006 224 T CB 1.387 70.171 68.868 -0.139 0.000 1.191 224 T HN 0.301 nan 8.240 nan 0.000 0.508 225 P HA 0.244 nan 4.420 nan 0.000 0.267 225 P C -0.480 176.716 177.300 -0.173 0.000 1.200 225 P CA -0.407 62.574 63.100 -0.198 0.000 0.772 225 P CB 0.339 31.943 31.700 -0.159 0.000 0.855 226 K N 2.597 122.888 120.400 -0.181 0.000 2.491 226 K HA 0.200 4.519 4.320 -0.001 0.000 0.279 226 K C 1.244 177.784 176.600 -0.101 0.000 1.026 226 K CA 1.497 57.702 56.287 -0.138 0.000 1.070 226 K CB -1.160 31.259 32.500 -0.134 0.000 0.887 226 K HN 0.707 nan 8.250 nan 0.000 0.481 227 G N 2.276 111.029 108.800 -0.079 0.000 2.162 227 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.260 227 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.260 227 G C 0.139 175.003 174.900 -0.060 0.000 0.976 227 G CA 0.453 45.518 45.100 -0.059 0.000 0.655 227 G HN 0.844 nan 8.290 nan 0.000 0.533 228 S N 0.270 115.925 115.700 -0.075 0.000 2.560 228 S HA 0.457 4.926 4.470 -0.001 0.000 0.284 228 S C 2.003 176.570 174.600 -0.055 0.000 1.327 228 S CA 0.902 59.057 58.200 -0.074 0.000 1.055 228 S CB 0.843 63.986 63.200 -0.096 0.000 0.868 228 S HN 1.482 nan 8.310 nan 0.000 0.506 229 S N 4.865 120.535 115.700 -0.049 0.000 2.423 229 S HA -0.105 4.364 4.470 -0.001 0.000 0.231 229 S C 1.730 176.314 174.600 -0.026 0.000 1.014 229 S CA 0.731 58.912 58.200 -0.032 0.000 0.965 229 S CB -0.500 62.683 63.200 -0.028 0.000 0.785 229 S HN 0.655 nan 8.310 nan 0.000 0.495 230 L N 2.727 123.922 121.223 -0.047 0.000 2.131 230 L HA 0.188 4.528 4.340 -0.001 0.000 0.210 230 L C 2.435 179.299 176.870 -0.010 0.000 1.092 230 L CA 1.506 56.322 54.840 -0.040 0.000 0.759 230 L CB -1.388 40.602 42.059 -0.114 0.000 0.903 230 L HN 0.402 nan 8.230 nan 0.000 0.435 231 G N -0.683 108.102 108.800 -0.026 0.000 2.476 231 G HA2 -0.422 3.537 3.960 -0.001 0.000 0.218 231 G HA3 -0.422 3.537 3.960 -0.001 0.000 0.218 231 G C 1.491 176.399 174.900 0.014 0.000 1.164 231 G CA 1.041 46.135 45.100 -0.011 0.000 0.768 231 G HN 0.604 nan 8.290 nan 0.000 0.560 232 N N 0.684 119.391 118.700 0.013 0.000 2.025 232 N HA -0.116 4.624 4.740 -0.001 0.000 0.194 232 N C 2.566 178.096 175.510 0.035 0.000 1.044 232 N CA 1.363 54.426 53.050 0.022 0.000 0.851 232 N CB -0.239 38.258 38.487 0.016 0.000 1.036 232 N HN 0.277 nan 8.380 nan 0.000 0.422 233 A N 0.761 123.608 122.820 0.044 0.000 1.883 233 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 233 A C 2.429 180.053 177.584 0.067 0.000 1.186 233 A CA 1.467 53.541 52.037 0.061 0.000 0.624 233 A CB -0.939 18.112 19.000 0.086 0.000 0.822 233 A HN 0.253 nan 8.150 nan 0.000 0.444 234 V N 0.951 120.911 119.914 0.077 0.000 2.392 234 V HA -0.277 3.842 4.120 -0.001 0.000 0.249 234 V C 2.454 178.581 176.094 0.056 0.000 1.059 234 V CA 2.384 64.729 62.300 0.075 0.000 1.051 234 V CB -1.134 30.736 31.823 0.079 0.000 0.658 234 V HN 0.791 nan 8.190 nan 0.000 0.455 235 N N 0.312 119.045 118.700 0.055 0.000 2.120 235 N HA -0.136 4.603 4.740 -0.001 0.000 0.188 235 N C 1.642 177.179 175.510 0.045 0.000 1.024 235 N CA 1.589 54.675 53.050 0.059 0.000 0.852 235 N CB -0.285 38.234 38.487 0.053 0.000 1.003 235 N HN 0.461 nan 8.380 nan 0.000 0.424 236 L N -0.493 120.752 121.223 0.037 0.000 2.201 236 L HA 0.000 4.340 4.340 -0.001 0.000 0.212 236 L C 2.354 179.233 176.870 0.014 0.000 1.105 236 L CA 0.995 55.852 54.840 0.028 0.000 0.775 236 L CB -0.539 41.538 42.059 0.031 0.000 0.913 236 L HN 0.245 nan 8.230 nan 0.000 0.440 237 A N -0.325 122.501 122.820 0.010 0.000 1.897 237 A HA -0.093 4.227 4.320 -0.001 0.000 0.215 237 A C 2.345 179.890 177.584 -0.065 0.000 1.181 237 A CA 1.176 53.189 52.037 -0.039 0.000 0.620 237 A CB -0.623 18.359 19.000 -0.030 0.000 0.821 237 A HN 0.145 nan 8.150 nan 0.000 0.443 238 V N 0.331 120.239 119.914 -0.011 0.000 2.287 238 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 238 V C 2.591 178.699 176.094 0.023 0.000 1.053 238 V CA 2.068 64.381 62.300 0.021 0.000 1.027 238 V CB -0.741 31.143 31.823 0.101 0.000 0.646 238 V HN 0.576 nan 8.190 nan 0.000 0.447 239 L N -0.311 120.926 121.223 0.023 0.000 2.046 239 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 239 L C 2.580 179.448 176.870 -0.003 0.000 1.077 239 L CA 2.110 56.961 54.840 0.019 0.000 0.747 239 L CB -0.630 41.441 42.059 0.020 0.000 0.896 239 L HN 0.323 nan 8.230 nan 0.000 0.432 240 K N 0.689 121.074 120.400 -0.025 0.000 2.057 240 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 240 K C 2.129 178.685 176.600 -0.074 0.000 1.049 240 K CA 1.264 57.525 56.287 -0.042 0.000 0.931 240 K CB -0.081 32.389 32.500 -0.050 0.000 0.714 240 K HN 0.205 nan 8.250 nan 0.000 0.440 241 L N 0.992 122.142 121.223 -0.121 0.000 2.201 241 L HA -0.163 4.177 4.340 -0.001 0.000 0.212 241 L C 2.283 179.128 176.870 -0.042 0.000 1.105 241 L CA 1.117 55.879 54.840 -0.130 0.000 0.775 241 L CB -0.528 41.426 42.059 -0.175 0.000 0.913 241 L HN 0.370 nan 8.230 nan 0.000 0.440 242 N N 0.449 119.145 118.700 -0.006 0.000 2.135 242 N HA -0.189 4.550 4.740 -0.001 0.000 0.186 242 N C 1.726 177.246 175.510 0.016 0.000 1.027 242 N CA 1.319 54.386 53.050 0.028 0.000 0.849 242 N CB 0.067 38.583 38.487 0.048 0.000 1.002 242 N HN 0.231 nan 8.380 nan 0.000 0.425 243 E N -0.362 119.842 120.200 0.006 0.000 2.204 243 E HA -0.119 4.230 4.350 -0.001 0.000 0.195 243 E C 1.304 177.907 176.600 0.005 0.000 0.990 243 E CA 0.708 57.112 56.400 0.006 0.000 0.821 243 E CB -0.013 29.689 29.700 0.004 0.000 0.750 243 E HN 0.546 nan 8.360 nan 0.000 0.477 244 Q N -0.816 118.983 119.800 -0.002 0.000 2.365 244 Q HA 0.067 4.407 4.340 -0.001 0.000 0.203 244 Q C 0.822 176.827 176.000 0.009 0.000 0.929 244 Q CA 0.341 56.145 55.803 0.002 0.000 0.948 244 Q CB 0.802 29.537 28.738 -0.005 0.000 1.043 244 Q HN 0.403 nan 8.270 nan 0.000 0.505 245 G N 1.063 109.872 108.800 0.014 0.000 2.184 245 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.264 245 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.264 245 G C 0.600 175.521 174.900 0.034 0.000 0.975 245 G CA 0.525 45.641 45.100 0.026 0.000 0.642 245 G HN 0.417 nan 8.290 nan 0.000 0.536 246 L N 0.467 121.701 121.223 0.017 0.000 1.989 246 L HA 0.070 4.409 4.340 -0.001 0.000 0.211 246 L C 2.794 179.691 176.870 0.045 0.000 1.071 246 L CA 2.758 57.606 54.840 0.014 0.000 0.749 246 L CB -0.455 41.585 42.059 -0.031 0.000 0.890 246 L HN 0.402 nan 8.230 nan 0.000 0.431 247 L N -0.645 120.619 121.223 0.068 0.000 2.079 247 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 247 L C 2.285 179.276 176.870 0.202 0.000 1.081 247 L CA 1.435 56.371 54.840 0.160 0.000 0.752 247 L CB -0.999 41.182 42.059 0.205 0.000 0.896 247 L HN 0.357 nan 8.230 nan 0.000 0.433 248 D N 0.094 120.572 120.400 0.130 0.000 2.144 248 D HA -0.176 4.463 4.640 -0.001 0.000 0.200 248 D C 2.136 178.519 176.300 0.139 0.000 0.978 248 D CA 1.113 55.183 54.000 0.116 0.000 0.833 248 D CB 0.084 40.928 40.800 0.073 0.000 0.961 248 D HN 0.277 nan 8.370 nan 0.000 0.470 249 K N 0.715 121.185 120.400 0.118 0.000 2.025 249 K HA -0.055 4.265 4.320 -0.001 0.000 0.207 249 K C 2.342 179.039 176.600 0.161 0.000 1.049 249 K CA 0.576 56.929 56.287 0.111 0.000 0.933 249 K CB -0.065 32.477 32.500 0.070 0.000 0.714 249 K HN 0.043 nan 8.250 nan 0.000 0.438 250 L N 0.808 122.148 121.223 0.196 0.000 2.083 250 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 250 L C 2.618 179.851 176.870 0.606 0.000 1.083 250 L CA 1.321 56.349 54.840 0.313 0.000 0.752 250 L CB -0.357 41.750 42.059 0.081 0.000 0.899 250 L HN 0.239 nan 8.230 nan 0.000 0.433 251 K N 0.206 120.931 120.400 0.541 0.000 2.025 251 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 251 K C 1.989 178.826 176.600 0.395 0.000 1.049 251 K CA 1.392 57.914 56.287 0.391 0.000 0.933 251 K CB 0.054 32.529 32.500 -0.041 0.000 0.714 251 K HN 0.220 nan 8.250 nan 0.000 0.438 252 N N 1.262 120.149 118.700 0.311 0.000 2.104 252 N HA -0.209 4.530 4.740 -0.001 0.000 0.190 252 N C 1.575 177.239 175.510 0.256 0.000 1.024 252 N CA 1.243 54.496 53.050 0.337 0.000 0.853 252 N CB -0.200 38.437 38.487 0.250 0.000 1.008 252 N HN 0.297 nan 8.380 nan 0.000 0.424 253 K N 0.012 120.512 120.400 0.167 0.000 1.991 253 K HA -0.158 4.161 4.320 -0.001 0.000 0.212 253 K C 1.670 178.194 176.600 -0.126 0.000 1.049 253 K CA 1.534 57.788 56.287 -0.056 0.000 0.932 253 K CB -0.236 32.133 32.500 -0.219 0.000 0.717 253 K HN 0.191 nan 8.250 nan 0.000 0.441 254 W N -0.915 120.534 121.300 0.247 0.000 2.770 254 W HA 0.032 4.691 4.660 -0.002 0.000 0.256 254 W C 1.927 178.453 176.519 0.012 0.000 1.291 254 W CA -0.492 56.923 57.345 0.117 0.000 1.396 254 W CB 0.063 29.564 29.460 0.068 0.000 1.114 254 W HN 0.245 nan 8.180 nan 0.000 0.637 255 W N -2.149 119.162 121.300 0.019 0.000 2.678 255 W HA -0.030 4.630 4.660 -0.002 0.000 0.282 255 W C 1.442 177.689 176.519 -0.452 0.000 1.137 255 W CA 0.855 58.022 57.345 -0.296 0.000 1.515 255 W CB -0.675 28.297 29.460 -0.813 0.000 1.101 255 W HN -0.104 nan 8.180 nan 0.000 0.564 256 Y N 0.200 120.715 120.300 0.357 0.000 2.500 256 Y HA 0.019 4.569 4.550 -0.001 0.000 0.284 256 Y C 2.052 178.019 175.900 0.112 0.000 1.118 256 Y CA 0.261 58.480 58.100 0.198 0.000 1.241 256 Y CB -1.083 37.478 38.460 0.168 0.000 1.171 256 Y HN -0.224 nan 8.280 nan 0.000 0.540 257 D N 0.691 121.210 120.400 0.198 0.000 2.144 257 D HA -0.126 4.513 4.640 -0.001 0.000 0.199 257 D C 1.466 177.796 176.300 0.050 0.000 0.984 257 D CA 1.277 55.333 54.000 0.093 0.000 0.834 257 D CB -0.075 40.740 40.800 0.026 0.000 0.955 257 D HN 0.114 nan 8.370 nan 0.000 0.465 258 K N 0.578 121.000 120.400 0.037 0.000 2.487 258 K HA 0.172 4.491 4.320 -0.001 0.000 0.192 258 K C 0.691 177.317 176.600 0.044 0.000 1.027 258 K CA -0.165 56.137 56.287 0.025 0.000 1.054 258 K CB 0.060 32.581 32.500 0.035 0.000 0.824 258 K HN 0.025 nan 8.250 nan 0.000 0.510 259 G N 1.049 109.893 108.800 0.074 0.000 2.287 259 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.235 259 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.235 259 G C 0.000 174.921 174.900 0.034 0.000 1.258 259 G CA -0.105 45.036 45.100 0.068 0.000 0.884 259 G HN 0.370 nan 8.290 nan 0.000 0.518 260 E N 0.544 120.747 120.200 0.005 0.000 2.498 260 E HA 0.113 4.462 4.350 -0.001 0.000 0.203 260 E C 0.394 176.998 176.600 0.006 0.000 1.013 260 E CA -0.236 56.165 56.400 0.000 0.000 0.927 260 E CB 0.466 30.155 29.700 -0.019 0.000 1.012 260 E HN 0.468 nan 8.360 nan 0.000 0.482 261 c N 0.000 118.610 118.600 0.017 0.000 2.653 261 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 261 c CA 0.000 56.342 56.329 0.021 0.000 1.963 261 c CB 0.000 42.521 42.510 0.019 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568