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 1syi_1_A DATA FIRST_RESID 0 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAFLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 N HA 0.000 nan 4.740 nan 0.000 0.220 0 N C 0.000 175.519 175.510 0.015 0.000 1.280 0 N CA 0.000 53.060 53.050 0.017 0.000 0.885 0 N CB 0.000 38.491 38.487 0.007 0.000 1.341 1 K N 0.907 121.315 120.400 0.012 0.000 2.426 1 K HA 0.449 4.769 4.320 -0.000 0.000 0.251 1 K C -1.060 175.552 176.600 0.020 0.000 0.941 1 K CA -0.322 55.970 56.287 0.008 0.000 0.808 1 K CB 2.076 34.571 32.500 -0.009 0.000 1.265 1 K HN -0.160 nan 8.250 nan 0.000 0.432 2 T N 1.995 116.566 114.554 0.028 0.000 2.853 2 T HA 0.069 4.418 4.350 -0.000 0.000 0.298 2 T C 0.008 174.729 174.700 0.036 0.000 0.978 2 T CA -0.346 61.787 62.100 0.055 0.000 1.152 2 T CB 0.387 69.280 68.868 0.042 0.000 0.914 2 T HN 0.178 nan 8.240 nan 0.000 0.539 3 V N 5.220 125.167 119.914 0.054 0.000 2.521 3 V HA 0.075 4.195 4.120 -0.000 0.000 0.286 3 V C 0.531 176.649 176.094 0.040 0.000 1.034 3 V CA -0.396 61.872 62.300 -0.052 0.000 1.045 3 V CB 0.841 32.464 31.823 -0.334 0.000 0.974 3 V HN 0.634 nan 8.190 nan 0.000 0.480 4 V N 6.804 126.711 119.914 -0.012 0.000 2.368 4 V HA 0.214 4.334 4.120 -0.000 0.000 0.266 4 V C 0.145 176.240 176.094 0.001 0.000 1.045 4 V CA -0.270 62.038 62.300 0.014 0.000 0.899 4 V CB 1.309 33.128 31.823 -0.007 0.000 1.006 4 V HN 0.630 nan 8.190 nan 0.000 0.470 5 V N 4.287 124.230 119.914 0.049 0.000 2.407 5 V HA 0.379 4.499 4.120 -0.000 0.000 0.278 5 V C 0.482 176.565 176.094 -0.019 0.000 1.037 5 V CA -0.239 62.071 62.300 0.017 0.000 0.900 5 V CB 1.714 33.577 31.823 0.066 0.000 0.983 5 V HN 0.871 nan 8.190 nan 0.000 0.459 6 T N 3.660 118.183 114.554 -0.051 0.000 2.795 6 T HA 0.598 4.948 4.350 -0.000 0.000 0.282 6 T C -0.280 174.362 174.700 -0.096 0.000 0.980 6 T CA -0.012 62.045 62.100 -0.072 0.000 1.012 6 T CB 1.245 70.071 68.868 -0.070 0.000 0.936 6 T HN 0.928 nan 8.240 nan 0.000 0.457 7 T N 3.796 118.271 114.554 -0.131 0.000 2.696 7 T HA 0.737 5.086 4.350 -0.000 0.000 0.291 7 T C -1.575 173.010 174.700 -0.191 0.000 1.095 7 T CA -0.703 61.304 62.100 -0.155 0.000 1.026 7 T CB 1.242 70.011 68.868 -0.165 0.000 1.390 7 T HN 0.700 nan 8.240 nan 0.000 0.513 8 I N 1.240 121.691 120.570 -0.199 0.000 2.769 8 I HA 0.512 4.682 4.170 -0.000 0.000 0.298 8 I C -1.142 174.891 176.117 -0.139 0.000 1.128 8 I CA -1.304 59.869 61.300 -0.211 0.000 1.031 8 I CB 1.785 39.567 38.000 -0.363 0.000 1.235 8 I HN 0.574 nan 8.210 nan 0.000 0.423 9 L N 5.915 127.075 121.223 -0.106 0.000 2.536 9 L HA 0.265 4.605 4.340 -0.000 0.000 0.282 9 L C -0.625 176.244 176.870 -0.002 0.000 1.147 9 L CA 0.378 55.187 54.840 -0.051 0.000 0.936 9 L CB -0.366 41.675 42.059 -0.029 0.000 1.279 9 L HN 0.471 nan 8.230 nan 0.000 0.461 10 E N 1.927 122.145 120.200 0.030 0.000 2.302 10 E HA 0.265 4.615 4.350 -0.000 0.000 0.263 10 E C -0.964 175.675 176.600 0.065 0.000 0.897 10 E CA -0.353 56.111 56.400 0.107 0.000 0.809 10 E CB 1.451 31.272 29.700 0.203 0.000 1.270 10 E HN 0.339 nan 8.360 nan 0.000 0.410 11 S N 5.884 121.563 115.700 -0.034 0.000 2.549 11 S HA 0.211 4.681 4.470 -0.000 0.000 0.283 11 S C -1.834 172.356 174.600 -0.683 0.000 1.320 11 S CA -0.711 57.327 58.200 -0.270 0.000 1.058 11 S CB 0.833 63.969 63.200 -0.106 0.000 0.882 11 S HN 0.506 nan 8.310 nan 0.000 0.498 12 P HA 0.195 nan 4.420 nan 0.000 0.266 12 P C -0.033 176.777 177.300 -0.817 0.000 1.561 12 P CA -0.081 62.428 63.100 -0.985 0.000 1.089 12 P CB 0.024 31.008 31.700 -1.194 0.000 1.534 13 Y N 0.311 120.393 120.300 -0.363 0.000 2.133 13 Y HA -0.026 4.523 4.550 -0.000 0.000 0.287 13 Y C 1.446 177.192 175.900 -0.256 0.000 1.134 13 Y CA 1.162 59.141 58.100 -0.202 0.000 1.133 13 Y CB -0.378 38.034 38.460 -0.080 0.000 0.987 13 Y HN -0.239 nan 8.280 nan 0.000 0.502 14 V N 1.958 121.828 119.914 -0.074 0.000 2.612 14 V HA 0.356 4.476 4.120 -0.000 0.000 0.301 14 V C -0.620 175.424 176.094 -0.083 0.000 1.059 14 V CA -0.883 61.347 62.300 -0.116 0.000 0.886 14 V CB 1.553 33.299 31.823 -0.129 0.000 1.007 14 V HN 0.140 nan 8.190 nan 0.000 0.426 15 M N 3.759 123.328 119.600 -0.052 0.000 2.531 15 M HA 0.726 5.206 4.480 -0.000 0.000 0.286 15 M C -1.127 175.224 176.300 0.086 0.000 1.232 15 M CA -0.866 54.438 55.300 0.006 0.000 0.877 15 M CB 2.502 35.090 32.600 -0.021 0.000 1.726 15 M HN 0.270 nan 8.290 nan 0.000 0.463 16 M N 2.231 121.853 119.600 0.036 0.000 2.188 16 M HA 0.329 4.809 4.480 -0.000 0.000 0.354 16 M C -0.150 176.154 176.300 0.008 0.000 1.342 16 M CA 0.273 55.536 55.300 -0.061 0.000 1.117 16 M CB 0.234 32.604 32.600 -0.382 0.000 1.670 16 M HN 0.679 nan 8.290 nan 0.000 0.466 17 K N 1.891 122.319 120.400 0.046 0.000 2.380 17 K HA 0.046 4.366 4.320 -0.000 0.000 0.267 17 K C 0.313 177.008 176.600 0.159 0.000 0.990 17 K CA 0.061 56.410 56.287 0.103 0.000 0.946 17 K CB 0.646 33.197 32.500 0.085 0.000 0.937 17 K HN 0.471 nan 8.250 nan 0.000 0.491 18 K N 1.968 122.446 120.400 0.129 0.000 2.436 18 K HA -0.100 4.220 4.320 -0.000 0.000 0.275 18 K C -0.567 176.086 176.600 0.089 0.000 0.999 18 K CA 0.357 56.718 56.287 0.124 0.000 0.980 18 K CB 0.110 32.658 32.500 0.080 0.000 0.919 18 K HN 0.611 nan 8.250 nan 0.000 0.484 19 N N 2.409 121.132 118.700 0.039 0.000 2.725 19 N HA -0.205 4.535 4.740 -0.000 0.000 0.251 19 N C 0.410 175.855 175.510 -0.109 0.000 1.031 19 N CA 0.926 53.927 53.050 -0.081 0.000 0.720 19 N CB -1.052 37.410 38.487 -0.041 0.000 0.930 19 N HN 0.713 nan 8.380 nan 0.000 0.543 20 H N -0.823 118.228 119.070 -0.031 0.000 2.491 20 H HA -0.035 4.521 4.556 -0.000 0.000 0.290 20 H C 1.132 176.420 175.328 -0.068 0.000 1.050 20 H CA 1.380 57.389 56.048 -0.066 0.000 1.309 20 H CB 0.107 29.813 29.762 -0.094 0.000 1.392 20 H HN 0.389 nan 8.280 nan 0.000 0.554 21 E N 1.510 121.454 120.200 -0.426 0.000 2.160 21 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 21 E C 2.398 178.930 176.600 -0.112 0.000 0.991 21 E CA 1.701 57.962 56.400 -0.231 0.000 0.810 21 E CB -0.370 29.184 29.700 -0.243 0.000 0.742 21 E HN 0.803 nan 8.360 nan 0.000 0.466 22 M N -0.978 118.562 119.600 -0.099 0.000 2.618 22 M HA 0.201 4.681 4.480 -0.000 0.000 0.240 22 M C -0.095 176.180 176.300 -0.042 0.000 1.123 22 M CA 0.562 55.827 55.300 -0.059 0.000 1.060 22 M CB 0.222 32.793 32.600 -0.049 0.000 1.535 22 M HN -0.141 nan 8.290 nan 0.000 0.507 23 L N 0.347 121.544 121.223 -0.043 0.000 2.298 23 L HA 0.670 5.010 4.340 -0.000 0.000 0.268 23 L C -0.309 176.532 176.870 -0.049 0.000 1.010 23 L CA -0.868 53.948 54.840 -0.039 0.000 0.812 23 L CB 1.779 43.815 42.059 -0.038 0.000 1.331 23 L HN 0.148 nan 8.230 nan 0.000 0.450 24 E N -0.901 119.268 120.200 -0.052 0.000 2.390 24 E HA 0.511 4.861 4.350 -0.000 0.000 0.277 24 E C -0.297 176.272 176.600 -0.052 0.000 0.939 24 E CA -0.225 56.145 56.400 -0.050 0.000 0.769 24 E CB 2.293 31.975 29.700 -0.030 0.000 1.251 24 E HN 0.773 nan 8.360 nan 0.000 0.450 25 G N 2.184 110.963 108.800 -0.036 0.000 2.566 25 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.280 25 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.280 25 G C 0.556 175.467 174.900 0.019 0.000 1.225 25 G CA 0.499 45.598 45.100 -0.002 0.000 0.966 25 G HN 0.610 nan 8.290 nan 0.000 0.560 26 N N 1.257 119.988 118.700 0.052 0.000 2.289 26 N HA -0.041 4.699 4.740 -0.000 0.000 0.184 26 N C 1.870 177.439 175.510 0.099 0.000 1.016 26 N CA 1.401 54.541 53.050 0.151 0.000 0.872 26 N CB -0.250 38.267 38.487 0.051 0.000 0.973 26 N HN 0.584 nan 8.380 nan 0.000 0.433 27 E N 0.908 121.112 120.200 0.007 0.000 2.401 27 E HA -0.128 4.222 4.350 -0.000 0.000 0.199 27 E C 1.528 178.094 176.600 -0.057 0.000 1.023 27 E CA 0.314 56.712 56.400 -0.004 0.000 0.859 27 E CB -0.032 29.662 29.700 -0.010 0.000 0.780 27 E HN 0.638 nan 8.360 nan 0.000 0.523 28 R N -0.636 119.737 120.500 -0.212 0.000 2.297 28 R HA 0.042 4.382 4.340 -0.000 0.000 0.197 28 R C 0.031 176.102 176.300 -0.381 0.000 0.943 28 R CA 0.182 56.094 56.100 -0.313 0.000 1.038 28 R CB -0.054 29.987 30.300 -0.433 0.000 0.957 28 R HN -0.011 nan 8.270 nan 0.000 0.484 29 Y N 1.711 122.028 120.300 0.029 0.000 2.487 29 Y HA 0.379 4.929 4.550 -0.000 0.000 0.337 29 Y C 0.060 175.969 175.900 0.015 0.000 1.076 29 Y CA -1.517 56.585 58.100 0.003 0.000 1.115 29 Y CB 1.600 40.056 38.460 -0.007 0.000 1.235 29 Y HN 0.122 nan 8.280 nan 0.000 0.468 30 E N 0.479 120.767 120.200 0.147 0.000 2.390 30 E HA 0.822 5.172 4.350 -0.000 0.000 0.277 30 E C -0.795 175.644 176.600 -0.269 0.000 0.939 30 E CA -1.129 55.309 56.400 0.064 0.000 0.769 30 E CB 2.610 32.442 29.700 0.220 0.000 1.251 30 E HN 0.898 nan 8.360 nan 0.000 0.450 31 G N 0.483 108.854 108.800 -0.715 0.000 2.361 31 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.305 31 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.305 31 G C -0.612 173.549 174.900 -1.232 0.000 1.367 31 G CA -0.324 43.882 45.100 -1.490 0.000 0.951 31 G HN 0.636 nan 8.290 nan 0.000 0.615 32 Y N -0.040 119.439 120.300 -1.368 0.000 2.081 32 Y HA -0.200 4.350 4.550 -0.000 0.000 0.280 32 Y C 2.978 178.756 175.900 -0.204 0.000 1.163 32 Y CA 3.205 60.980 58.100 -0.542 0.000 1.135 32 Y CB -0.343 38.033 38.460 -0.140 0.000 0.970 32 Y HN 0.532 nan 8.280 nan 0.000 0.498 33 C N -0.774 118.577 119.300 0.085 0.000 2.456 33 C HA -0.043 4.417 4.460 -0.000 0.000 0.279 33 C C 2.675 177.588 174.990 -0.129 0.000 1.427 33 C CA 0.645 59.650 59.018 -0.022 0.000 1.778 33 C CB -1.222 26.559 27.740 0.068 0.000 1.842 33 C HN 0.525 nan 8.230 nan 0.000 0.531 34 V N 1.070 120.901 119.914 -0.138 0.000 2.346 34 V HA -0.134 3.986 4.120 -0.000 0.000 0.244 34 V C 2.098 178.168 176.094 -0.041 0.000 1.037 34 V CA 2.048 64.311 62.300 -0.062 0.000 1.029 34 V CB -0.552 31.251 31.823 -0.034 0.000 0.663 34 V HN 0.416 nan 8.190 nan 0.000 0.454 35 D N 0.086 120.450 120.400 -0.059 0.000 2.117 35 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 35 D C 1.954 178.181 176.300 -0.122 0.000 0.982 35 D CA 1.010 55.002 54.000 -0.014 0.000 0.828 35 D CB -0.345 40.507 40.800 0.086 0.000 0.967 35 D HN 0.294 nan 8.370 nan 0.000 0.464 36 L N 1.034 122.103 121.223 -0.257 0.000 2.042 36 L HA -0.105 4.234 4.340 -0.000 0.000 0.210 36 L C 2.097 178.811 176.870 -0.259 0.000 1.076 36 L CA 1.685 56.333 54.840 -0.321 0.000 0.749 36 L CB -0.822 40.940 42.059 -0.494 0.000 0.893 36 L HN -0.019 nan 8.230 nan 0.000 0.432 37 A N -0.597 122.071 122.820 -0.254 0.000 1.902 37 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 37 A C 2.467 179.770 177.584 -0.468 0.000 1.181 37 A CA 1.877 53.695 52.037 -0.366 0.000 0.623 37 A CB -1.178 17.610 19.000 -0.354 0.000 0.818 37 A HN 0.569 nan 8.150 nan 0.000 0.443 38 A N -0.417 122.273 122.820 -0.216 0.000 1.877 38 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 38 A C 1.978 179.495 177.584 -0.112 0.000 1.186 38 A CA 1.750 53.751 52.037 -0.061 0.000 0.620 38 A CB -0.472 18.572 19.000 0.073 0.000 0.822 38 A HN 0.477 nan 8.150 nan 0.000 0.443 39 E N -0.012 120.138 120.200 -0.085 0.000 2.051 39 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 39 E C 2.047 178.671 176.600 0.041 0.000 0.991 39 E CA 1.247 57.655 56.400 0.014 0.000 0.799 39 E CB -0.453 29.257 29.700 0.018 0.000 0.748 39 E HN 0.727 nan 8.360 nan 0.000 0.449 40 I N 1.058 121.563 120.570 -0.107 0.000 2.226 40 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 40 I C 2.521 178.446 176.117 -0.319 0.000 1.100 40 I CA 1.074 62.302 61.300 -0.120 0.000 1.374 40 I CB -0.388 37.544 38.000 -0.113 0.000 1.057 40 I HN 0.006 nan 8.210 nan 0.000 0.413 41 A N 0.755 123.196 122.820 -0.632 0.000 1.902 41 A HA -0.268 4.051 4.320 -0.000 0.000 0.217 41 A C 2.404 179.622 177.584 -0.611 0.000 1.181 41 A CA 1.944 53.266 52.037 -1.193 0.000 0.623 41 A CB -0.549 17.948 19.000 -0.839 0.000 0.818 41 A HN 0.359 nan 8.150 nan 0.000 0.443 42 K N -1.364 118.848 120.400 -0.313 0.000 2.097 42 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 42 K C 1.837 178.273 176.600 -0.272 0.000 1.049 42 K CA 1.493 57.634 56.287 -0.244 0.000 0.933 42 K CB -0.264 32.102 32.500 -0.223 0.000 0.717 42 K HN 0.674 nan 8.250 nan 0.000 0.442 43 H N -1.132 117.847 119.070 -0.151 0.000 2.482 43 H HA 0.010 4.566 4.556 -0.000 0.000 0.286 43 H C 1.740 177.032 175.328 -0.059 0.000 1.017 43 H CA 1.075 57.072 56.048 -0.085 0.000 1.322 43 H CB 0.268 29.991 29.762 -0.065 0.000 1.426 43 H HN 0.296 nan 8.280 nan 0.000 0.546 44 C N -0.036 119.267 119.300 0.005 0.000 2.799 44 C HA 0.271 4.731 4.460 -0.000 0.000 0.267 44 C C 1.454 176.504 174.990 0.100 0.000 1.257 44 C CA 0.493 59.571 59.018 0.101 0.000 1.702 44 C CB -0.505 27.408 27.740 0.289 0.000 1.934 44 C HN 0.762 nan 8.230 nan 0.000 0.594 45 G N 2.108 110.882 108.800 -0.044 0.000 2.351 45 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.297 45 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.297 45 G C -0.428 174.544 174.900 0.120 0.000 1.054 45 G CA 0.561 45.661 45.100 0.001 0.000 1.123 45 G HN 0.854 nan 8.290 nan 0.000 0.512 46 F N -1.827 118.158 119.950 0.057 0.000 2.601 46 F HA 0.827 5.353 4.527 -0.000 0.000 0.309 46 F C -0.290 175.592 175.800 0.137 0.000 1.089 46 F CA -2.474 55.570 58.000 0.074 0.000 0.940 46 F CB 1.168 40.204 39.000 0.060 0.000 1.273 46 F HN 0.058 nan 8.300 nan 0.000 0.450 47 K N 2.183 122.829 120.400 0.411 0.000 2.154 47 K HA 0.479 4.799 4.320 -0.000 0.000 0.264 47 K C -1.444 175.455 176.600 0.499 0.000 1.008 47 K CA -0.551 55.909 56.287 0.288 0.000 0.937 47 K CB 1.231 33.805 32.500 0.123 0.000 1.002 47 K HN 0.840 nan 8.250 nan 0.000 0.469 48 Y N -1.495 118.941 120.300 0.226 0.000 2.625 48 Y HA 0.519 5.069 4.550 -0.000 0.000 0.338 48 Y C -1.296 174.674 175.900 0.117 0.000 1.123 48 Y CA -1.374 56.858 58.100 0.220 0.000 1.046 48 Y CB 1.457 40.133 38.460 0.361 0.000 1.299 48 Y HN 0.349 nan 8.280 nan 0.000 0.464 49 K N 2.957 123.468 120.400 0.184 0.000 2.507 49 K HA 0.540 4.859 4.320 -0.000 0.000 0.252 49 K C -1.945 174.758 176.600 0.173 0.000 0.943 49 K CA -0.613 55.725 56.287 0.084 0.000 0.808 49 K CB 1.353 33.885 32.500 0.052 0.000 1.142 49 K HN 0.904 nan 8.250 nan 0.000 0.426 50 L N 3.750 125.078 121.223 0.175 0.000 2.331 50 L HA 0.341 4.681 4.340 -0.000 0.000 0.278 50 L C 0.283 177.163 176.870 0.016 0.000 1.106 50 L CA -0.290 54.609 54.840 0.099 0.000 0.824 50 L CB 1.315 43.412 42.059 0.064 0.000 1.142 50 L HN 0.776 nan 8.230 nan 0.000 0.443 51 T N 0.608 115.130 114.554 -0.052 0.000 2.900 51 T HA 0.600 4.950 4.350 -0.000 0.000 0.295 51 T C -0.475 174.150 174.700 -0.125 0.000 1.044 51 T CA -0.858 61.211 62.100 -0.051 0.000 0.995 51 T CB 1.823 70.685 68.868 -0.011 0.000 1.072 51 T HN 0.157 nan 8.240 nan 0.000 0.473 52 I N 3.089 123.594 120.570 -0.108 0.000 2.325 52 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 52 I C 1.015 177.084 176.117 -0.080 0.000 1.019 52 I CA -1.193 60.031 61.300 -0.127 0.000 1.302 52 I CB 1.115 39.058 38.000 -0.094 0.000 1.401 52 I HN 0.697 nan 8.210 nan 0.000 0.485 53 V N 7.750 127.604 119.914 -0.100 0.000 2.625 53 V HA -0.021 4.099 4.120 -0.000 0.000 0.305 53 V C 1.680 177.744 176.094 -0.051 0.000 1.055 53 V CA 1.057 63.311 62.300 -0.077 0.000 1.209 53 V CB 0.857 32.612 31.823 -0.113 0.000 0.877 53 V HN 1.048 nan 8.190 nan 0.000 0.489 54 G N 5.183 113.968 108.800 -0.025 0.000 2.505 54 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 54 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 54 G C 0.828 175.722 174.900 -0.010 0.000 1.145 54 G CA 1.018 46.111 45.100 -0.011 0.000 0.761 54 G HN 1.050 nan 8.290 nan 0.000 0.571 55 D N -0.837 119.556 120.400 -0.010 0.000 2.342 55 D HA 0.262 4.902 4.640 -0.000 0.000 0.221 55 D C 1.642 177.931 176.300 -0.019 0.000 1.101 55 D CA 0.311 54.309 54.000 -0.005 0.000 0.837 55 D CB -0.658 40.149 40.800 0.012 0.000 0.938 55 D HN 0.460 nan 8.370 nan 0.000 0.508 56 G N 0.353 109.124 108.800 -0.048 0.000 2.269 56 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.277 56 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.277 56 G C 0.126 174.961 174.900 -0.107 0.000 1.008 56 G CA 0.681 45.734 45.100 -0.079 0.000 0.774 56 G HN 0.492 nan 8.290 nan 0.000 0.511 57 K N -1.945 118.393 120.400 -0.102 0.000 2.238 57 K HA 0.607 4.927 4.320 -0.000 0.000 0.239 57 K C 0.622 177.111 176.600 -0.185 0.000 0.987 57 K CA -1.047 55.198 56.287 -0.070 0.000 0.857 57 K CB 1.097 33.621 32.500 0.039 0.000 1.154 57 K HN 0.003 nan 8.250 nan 0.000 0.439 58 Y N 0.158 120.488 120.300 0.050 0.000 2.177 58 Y HA 0.139 4.689 4.550 -0.000 0.000 0.291 58 Y C 1.068 177.023 175.900 0.092 0.000 1.117 58 Y CA 0.930 59.059 58.100 0.049 0.000 1.114 58 Y CB 0.614 39.099 38.460 0.043 0.000 1.017 58 Y HN 0.762 nan 8.280 nan 0.000 0.505 59 G N -0.631 108.346 108.800 0.295 0.000 1.875 59 G HA2 0.502 4.462 3.960 -0.000 0.000 0.218 59 G HA3 0.502 4.462 3.960 -0.000 0.000 0.218 59 G C -1.786 173.364 174.900 0.416 0.000 1.648 59 G CA -0.299 45.002 45.100 0.335 0.000 0.941 59 G HN 0.403 nan 8.290 nan 0.000 0.689 60 A N 2.367 125.387 122.820 0.334 0.000 2.539 60 A HA 0.936 5.256 4.320 -0.000 0.000 0.296 60 A C -0.337 177.063 177.584 -0.306 0.000 1.073 60 A CA -0.874 51.209 52.037 0.076 0.000 0.700 60 A CB 1.848 20.862 19.000 0.023 0.000 1.296 60 A HN 1.064 nan 8.150 nan 0.000 0.405 61 R N 1.394 121.374 120.500 -0.866 0.000 2.255 61 R HA 0.346 4.686 4.340 -0.000 0.000 0.326 61 R C -1.118 174.886 176.300 -0.494 0.000 0.986 61 R CA -0.457 54.989 56.100 -1.091 0.000 0.847 61 R CB 0.724 29.954 30.300 -1.783 0.000 1.111 61 R HN 0.773 nan 8.270 nan 0.000 0.452 62 D N 3.679 123.891 120.400 -0.314 0.000 2.417 62 D HA 0.034 4.673 4.640 -0.000 0.000 0.250 62 D C 0.932 177.135 176.300 -0.163 0.000 1.166 62 D CA 0.390 54.285 54.000 -0.175 0.000 0.881 62 D CB 1.490 42.227 40.800 -0.106 0.000 1.164 62 D HN 0.625 nan 8.370 nan 0.000 0.467 63 A N 4.158 126.905 122.820 -0.122 0.000 1.978 63 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 63 A C 1.637 179.182 177.584 -0.064 0.000 1.170 63 A CA 1.449 53.431 52.037 -0.091 0.000 0.636 63 A CB -0.168 18.796 19.000 -0.060 0.000 0.810 63 A HN 0.626 nan 8.150 nan 0.000 0.448 64 D N -0.752 119.615 120.400 -0.055 0.000 2.165 64 D HA -0.060 4.580 4.640 -0.000 0.000 0.213 64 D C 2.316 178.593 176.300 -0.038 0.000 0.983 64 D CA 2.345 56.322 54.000 -0.038 0.000 0.881 64 D CB -0.984 39.798 40.800 -0.030 0.000 1.028 64 D HN 0.513 nan 8.370 nan 0.000 0.457 65 T N -0.508 114.020 114.554 -0.042 0.000 3.113 65 T HA -0.094 4.256 4.350 -0.000 0.000 0.263 65 T C 1.063 175.742 174.700 -0.035 0.000 1.143 65 T CA 1.095 63.174 62.100 -0.035 0.000 1.090 65 T CB -0.447 68.400 68.868 -0.037 0.000 0.922 65 T HN 0.463 nan 8.240 nan 0.000 0.521 66 K N 0.423 120.784 120.400 -0.066 0.000 3.088 66 K HA -0.198 4.122 4.320 -0.000 0.000 0.273 66 K C -0.495 176.070 176.600 -0.058 0.000 1.111 66 K CA 0.834 57.071 56.287 -0.084 0.000 0.803 66 K CB -2.739 29.748 32.500 -0.022 0.000 1.226 66 K HN 0.591 nan 8.250 nan 0.000 0.485 67 I N 0.875 121.413 120.570 -0.054 0.000 2.353 67 I HA 0.299 4.469 4.170 -0.000 0.000 0.293 67 I C 0.178 176.324 176.117 0.048 0.000 0.992 67 I CA -0.844 60.500 61.300 0.074 0.000 1.268 67 I CB 0.535 38.546 38.000 0.020 0.000 1.387 67 I HN 0.094 nan 8.210 nan 0.000 0.478 68 W N 6.174 127.647 121.300 0.289 0.000 2.316 68 W HA 0.204 4.863 4.660 -0.000 0.000 0.311 68 W C 0.460 177.106 176.519 0.212 0.000 1.217 68 W CA -0.084 57.371 57.345 0.184 0.000 1.199 68 W CB 0.719 30.212 29.460 0.054 0.000 1.202 68 W HN 0.529 nan 8.180 nan 0.000 0.528 69 N N 1.803 120.706 118.700 0.339 0.000 2.725 69 N HA 0.785 5.524 4.740 -0.000 0.000 0.312 69 N C 0.640 176.278 175.510 0.213 0.000 1.295 69 N CA 0.069 53.257 53.050 0.229 0.000 0.914 69 N CB -0.146 38.415 38.487 0.124 0.000 1.177 69 N HN 0.666 nan 8.380 nan 0.000 0.601 70 G N -0.697 108.177 108.800 0.123 0.000 2.601 70 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.261 70 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.261 70 G C 0.637 175.562 174.900 0.042 0.000 1.289 70 G CA 0.594 45.733 45.100 0.065 0.000 0.920 70 G HN 0.678 nan 8.290 nan 0.000 0.571 71 M N -0.489 119.104 119.600 -0.012 0.000 2.213 71 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 71 M C 2.745 179.020 176.300 -0.043 0.000 1.062 71 M CA 1.811 57.087 55.300 -0.040 0.000 1.105 71 M CB -0.446 32.111 32.600 -0.071 0.000 1.385 71 M HN 0.380 nan 8.290 nan 0.000 0.417 72 V N 0.176 120.083 119.914 -0.011 0.000 2.261 72 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 72 V C 2.598 178.604 176.094 -0.147 0.000 1.047 72 V CA 2.228 64.451 62.300 -0.128 0.000 1.015 72 V CB -1.741 30.008 31.823 -0.122 0.000 0.642 72 V HN 0.610 nan 8.190 nan 0.000 0.446 73 G N -0.239 108.590 108.800 0.048 0.000 2.440 73 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 73 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 73 G C 1.438 176.367 174.900 0.049 0.000 1.154 73 G CA 0.855 46.024 45.100 0.114 0.000 0.767 73 G HN 0.518 nan 8.290 nan 0.000 0.552 74 E N 0.460 120.685 120.200 0.042 0.000 2.097 74 E HA -0.126 4.223 4.350 -0.000 0.000 0.196 74 E C 2.667 179.237 176.600 -0.051 0.000 1.000 74 E CA 0.835 57.247 56.400 0.020 0.000 0.804 74 E CB -0.349 29.344 29.700 -0.013 0.000 0.740 74 E HN 0.477 nan 8.360 nan 0.000 0.454 75 L N 0.359 121.504 121.223 -0.131 0.000 2.044 75 L HA -0.121 4.218 4.340 -0.000 0.000 0.205 75 L C 2.660 179.384 176.870 -0.243 0.000 1.075 75 L CA 0.597 55.327 54.840 -0.183 0.000 0.747 75 L CB -0.621 41.297 42.059 -0.236 0.000 0.903 75 L HN -0.033 nan 8.230 nan 0.000 0.435 76 V N -0.706 118.983 119.914 -0.374 0.000 2.282 76 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 76 V C 1.941 177.725 176.094 -0.517 0.000 1.057 76 V CA 1.910 63.882 62.300 -0.546 0.000 1.032 76 V CB -0.745 30.575 31.823 -0.839 0.000 0.645 76 V HN 0.354 nan 8.190 nan 0.000 0.447 77 Y N 0.549 120.831 120.300 -0.031 0.000 2.471 77 Y HA 0.438 4.988 4.550 -0.000 0.000 0.286 77 Y C 1.799 177.684 175.900 -0.025 0.000 1.188 77 Y CA -0.021 58.072 58.100 -0.012 0.000 1.286 77 Y CB -0.631 37.837 38.460 0.012 0.000 1.072 77 Y HN 0.349 nan 8.280 nan 0.000 0.517 78 G N 0.453 109.256 108.800 0.005 0.000 2.221 78 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.265 78 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.265 78 G C 1.054 175.960 174.900 0.010 0.000 1.041 78 G CA 0.458 45.554 45.100 -0.008 0.000 0.807 78 G HN 0.300 nan 8.290 nan 0.000 0.502 79 K N -0.347 120.066 120.400 0.021 0.000 2.393 79 K HA 0.636 4.956 4.320 -0.000 0.000 0.193 79 K C 1.158 177.753 176.600 -0.009 0.000 1.026 79 K CA 1.225 57.523 56.287 0.019 0.000 1.064 79 K CB 0.555 33.080 32.500 0.041 0.000 0.833 79 K HN 1.157 nan 8.250 nan 0.000 0.521 80 A N -0.346 122.454 122.820 -0.032 0.000 2.606 80 A HA 0.401 4.721 4.320 -0.000 0.000 0.293 80 A C -0.732 176.806 177.584 -0.077 0.000 1.082 80 A CA -0.675 51.333 52.037 -0.049 0.000 0.685 80 A CB 0.984 19.954 19.000 -0.051 0.000 1.284 80 A HN 0.014 nan 8.150 nan 0.000 0.408 81 D N -0.045 120.301 120.400 -0.090 0.000 2.327 81 D HA 0.198 4.838 4.640 -0.000 0.000 0.205 81 D C 0.171 176.384 176.300 -0.146 0.000 0.989 81 D CA 1.265 55.189 54.000 -0.126 0.000 0.873 81 D CB 0.774 41.480 40.800 -0.155 0.000 0.955 81 D HN 0.485 nan 8.370 nan 0.000 0.515 82 I N -0.412 120.083 120.570 -0.125 0.000 2.828 82 I HA 0.420 4.590 4.170 -0.000 0.000 0.295 82 I C -2.068 173.995 176.117 -0.089 0.000 1.459 82 I CA -0.809 60.420 61.300 -0.118 0.000 1.015 82 I CB 2.151 40.078 38.000 -0.122 0.000 1.345 82 I HN -0.203 nan 8.210 nan 0.000 0.449 83 A N 7.722 130.491 122.820 -0.085 0.000 2.304 83 A HA 0.791 5.111 4.320 -0.000 0.000 0.314 83 A C -1.033 176.537 177.584 -0.023 0.000 1.187 83 A CA -0.398 51.602 52.037 -0.063 0.000 0.810 83 A CB 0.668 19.624 19.000 -0.073 0.000 1.183 83 A HN 0.561 nan 8.150 nan 0.000 0.487 84 I N 2.694 123.242 120.570 -0.038 0.000 2.555 84 I HA 0.567 4.737 4.170 -0.000 0.000 0.275 84 I C 0.248 176.340 176.117 -0.041 0.000 1.082 84 I CA 0.096 61.370 61.300 -0.043 0.000 1.167 84 I CB 0.995 38.931 38.000 -0.105 0.000 1.312 84 I HN 0.764 nan 8.210 nan 0.000 0.493 85 A N 7.056 129.890 122.820 0.022 0.000 2.557 85 A HA 0.770 5.090 4.320 -0.000 0.000 0.292 85 A C -2.746 174.784 177.584 -0.090 0.000 1.139 85 A CA -1.040 50.977 52.037 -0.033 0.000 0.665 85 A CB 1.310 20.275 19.000 -0.058 0.000 1.285 85 A HN 0.296 nan 8.150 nan 0.000 0.433 86 P HA 0.243 nan 4.420 nan 0.000 0.235 86 P C -0.876 175.810 177.300 -1.025 0.000 1.765 86 P CA 0.225 62.472 63.100 -1.423 0.000 1.034 86 P CB -0.412 30.216 31.700 -1.785 0.000 1.984 87 L N 2.300 123.297 121.223 -0.377 0.000 2.264 87 L HA 0.337 4.677 4.340 -0.000 0.000 0.289 87 L C 0.129 177.034 176.870 0.059 0.000 1.044 87 L CA 0.101 54.943 54.840 0.002 0.000 0.807 87 L CB 0.969 43.174 42.059 0.244 0.000 1.192 87 L HN -0.031 nan 8.230 nan 0.000 0.425 88 T N 6.202 120.781 114.554 0.041 0.000 2.884 88 T HA 0.368 4.718 4.350 -0.000 0.000 0.298 88 T C 0.491 174.991 174.700 -0.333 0.000 0.998 88 T CA -0.041 62.039 62.100 -0.034 0.000 1.124 88 T CB 0.190 69.030 68.868 -0.047 0.000 0.931 88 T HN 0.398 nan 8.240 nan 0.000 0.531 89 I N 4.337 124.553 120.570 -0.590 0.000 2.436 89 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 89 I C 1.092 176.918 176.117 -0.485 0.000 1.083 89 I CA -0.068 60.619 61.300 -1.022 0.000 1.372 89 I CB 0.105 37.636 38.000 -0.782 0.000 1.408 89 I HN 0.714 nan 8.210 nan 0.000 0.516 90 T N 2.697 117.054 114.554 -0.329 0.000 2.906 90 T HA 0.365 4.714 4.350 -0.000 0.000 0.295 90 T C 0.612 175.304 174.700 -0.013 0.000 1.075 90 T CA -0.894 61.144 62.100 -0.103 0.000 1.005 90 T CB 1.862 70.725 68.868 -0.010 0.000 1.136 90 T HN 0.489 nan 8.240 nan 0.000 0.498 91 L N 2.277 123.504 121.223 0.006 0.000 2.017 91 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 91 L C 2.640 179.558 176.870 0.081 0.000 1.073 91 L CA 2.320 57.180 54.840 0.033 0.000 0.745 91 L CB -0.553 41.517 42.059 0.019 0.000 0.894 91 L HN 0.762 nan 8.230 nan 0.000 0.432 92 V N -2.533 117.452 119.914 0.118 0.000 2.490 92 V HA -0.211 3.909 4.120 -0.000 0.000 0.250 92 V C 2.479 178.701 176.094 0.214 0.000 1.061 92 V CA 1.808 64.230 62.300 0.203 0.000 1.064 92 V CB -1.002 30.984 31.823 0.271 0.000 0.670 92 V HN 0.454 nan 8.190 nan 0.000 0.461 93 R N 0.293 120.894 120.500 0.169 0.000 2.100 93 R HA -0.009 4.330 4.340 -0.000 0.000 0.220 93 R C 2.398 178.732 176.300 0.058 0.000 1.091 93 R CA 1.308 57.429 56.100 0.036 0.000 0.986 93 R CB -0.305 30.147 30.300 0.254 0.000 0.888 93 R HN 0.602 nan 8.270 nan 0.000 0.444 94 E N 1.353 121.677 120.200 0.207 0.000 2.265 94 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 94 E C 1.210 177.829 176.600 0.031 0.000 0.996 94 E CA 1.214 57.723 56.400 0.181 0.000 0.832 94 E CB 0.150 29.949 29.700 0.165 0.000 0.756 94 E HN 0.327 nan 8.360 nan 0.000 0.491 95 E N -0.767 119.442 120.200 0.015 0.000 2.274 95 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 95 E C 1.750 178.309 176.600 -0.069 0.000 0.996 95 E CA 1.183 57.581 56.400 -0.003 0.000 0.840 95 E CB 0.369 30.097 29.700 0.047 0.000 0.772 95 E HN 0.379 nan 8.360 nan 0.000 0.491 96 V N -1.567 118.239 119.914 -0.180 0.000 3.645 96 V HA 0.282 4.402 4.120 -0.000 0.000 0.275 96 V C 0.702 176.584 176.094 -0.354 0.000 1.356 96 V CA -0.284 61.834 62.300 -0.303 0.000 1.051 96 V CB -0.328 31.157 31.823 -0.563 0.000 0.828 96 V HN 0.128 nan 8.190 nan 0.000 0.441 97 I N -3.166 117.199 120.570 -0.342 0.000 3.195 97 I HA 0.722 4.892 4.170 -0.000 0.000 0.313 97 I C -1.695 174.225 176.117 -0.328 0.000 1.237 97 I CA -0.844 60.226 61.300 -0.382 0.000 0.963 97 I CB 2.172 39.844 38.000 -0.547 0.000 1.278 97 I HN -0.203 nan 8.210 nan 0.000 0.460 98 D N 1.774 121.979 120.400 -0.325 0.000 2.193 98 D HA 0.576 5.216 4.640 -0.000 0.000 0.249 98 D C -1.361 174.750 176.300 -0.315 0.000 1.034 98 D CA 0.280 54.157 54.000 -0.205 0.000 0.902 98 D CB 1.971 42.699 40.800 -0.120 0.000 1.182 98 D HN 0.297 nan 8.370 nan 0.000 0.436 99 F N 0.388 120.315 119.950 -0.038 0.000 2.540 99 F HA 0.218 4.745 4.527 -0.000 0.000 0.317 99 F C 0.976 176.777 175.800 0.003 0.000 1.104 99 F CA -0.810 57.181 58.000 -0.015 0.000 0.913 99 F CB 1.608 40.595 39.000 -0.021 0.000 1.170 99 F HN 0.148 nan 8.300 nan 0.000 0.450 100 S N 2.386 118.231 115.700 0.241 0.000 2.617 100 S HA 0.400 4.870 4.470 -0.000 0.000 0.259 100 S C 0.004 174.690 174.600 0.143 0.000 1.301 100 S CA -0.980 57.315 58.200 0.159 0.000 0.984 100 S CB 0.582 63.881 63.200 0.166 0.000 0.954 100 S HN 0.394 nan 8.310 nan 0.000 0.572 101 K N 1.282 121.737 120.400 0.092 0.000 2.276 101 K HA 0.297 4.617 4.320 -0.000 0.000 0.259 101 K C -2.548 174.084 176.600 0.053 0.000 1.001 101 K CA -1.813 54.503 56.287 0.048 0.000 0.927 101 K CB -0.622 31.897 32.500 0.032 0.000 0.969 101 K HN 0.456 nan 8.250 nan 0.000 0.490 102 P HA -0.053 nan 4.420 nan 0.000 0.264 102 P C 0.124 177.413 177.300 -0.017 0.000 1.183 102 P CA 0.243 63.276 63.100 -0.112 0.000 0.763 102 P CB 0.061 31.653 31.700 -0.180 0.000 0.807 103 F N 1.312 121.311 119.950 0.081 0.000 2.721 103 F HA 0.517 5.044 4.527 -0.000 0.000 0.301 103 F C 0.324 176.201 175.800 0.127 0.000 1.096 103 F CA -0.310 57.756 58.000 0.111 0.000 1.308 103 F CB 0.101 39.197 39.000 0.160 0.000 1.086 103 F HN 0.122 nan 8.300 nan 0.000 0.587 104 M N 0.681 120.121 119.600 -0.268 0.000 2.365 104 M HA 0.494 4.974 4.480 -0.000 0.000 0.288 104 M C -1.661 174.410 176.300 -0.382 0.000 1.152 104 M CA -0.260 54.913 55.300 -0.212 0.000 0.948 104 M CB 2.042 34.567 32.600 -0.125 0.000 1.729 104 M HN -0.111 nan 8.290 nan 0.000 0.487 105 S N 4.806 120.330 115.700 -0.292 0.000 2.525 105 S HA 0.922 5.391 4.470 -0.000 0.000 0.290 105 S C -0.907 173.485 174.600 -0.347 0.000 1.152 105 S CA -0.729 57.288 58.200 -0.305 0.000 1.072 105 S CB 1.343 64.427 63.200 -0.195 0.000 1.027 105 S HN 0.635 nan 8.310 nan 0.000 0.500 106 L N -0.325 120.673 121.223 -0.375 0.000 3.064 106 L HA 1.059 5.399 4.340 -0.000 0.000 0.282 106 L C -0.512 176.177 176.870 -0.303 0.000 1.045 106 L CA -0.921 53.713 54.840 -0.342 0.000 0.986 106 L CB 1.069 42.846 42.059 -0.471 0.000 1.571 106 L HN 0.750 nan 8.230 nan 0.000 0.377 107 G N -0.235 108.407 108.800 -0.264 0.000 2.673 107 G HA2 0.596 4.556 3.960 -0.000 0.000 0.292 107 G HA3 0.596 4.556 3.960 -0.000 0.000 0.292 107 G C -1.411 173.326 174.900 -0.271 0.000 1.450 107 G CA -0.928 44.003 45.100 -0.282 0.000 0.837 107 G HN 0.753 nan 8.290 nan 0.000 0.505 108 I N 1.841 122.187 120.570 -0.373 0.000 2.683 108 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 108 I C 1.040 177.026 176.117 -0.218 0.000 1.175 108 I CA 0.391 61.492 61.300 -0.332 0.000 1.429 108 I CB 0.808 38.491 38.000 -0.530 0.000 1.371 108 I HN 0.590 nan 8.210 nan 0.000 0.569 109 S N 6.594 122.211 115.700 -0.139 0.000 2.745 109 S HA 0.757 5.227 4.470 -0.000 0.000 0.306 109 S C -0.681 173.883 174.600 -0.061 0.000 1.137 109 S CA -0.952 57.201 58.200 -0.079 0.000 0.900 109 S CB 1.976 65.148 63.200 -0.046 0.000 1.176 109 S HN 0.420 nan 8.310 nan 0.000 0.520 110 I N 1.236 121.788 120.570 -0.030 0.000 2.406 110 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 110 I C -0.538 175.585 176.117 0.009 0.000 0.999 110 I CA -0.487 60.798 61.300 -0.025 0.000 1.124 110 I CB 1.842 39.825 38.000 -0.028 0.000 1.289 110 I HN 0.636 nan 8.210 nan 0.000 0.441 111 M N 8.439 128.063 119.600 0.039 0.000 2.205 111 M HA 0.644 5.124 4.480 -0.000 0.000 0.344 111 M C -1.121 175.233 176.300 0.091 0.000 1.085 111 M CA -0.465 54.893 55.300 0.096 0.000 1.001 111 M CB 1.309 34.023 32.600 0.192 0.000 1.626 111 M HN 0.630 nan 8.290 nan 0.000 0.442 112 I N 0.848 121.462 120.570 0.073 0.000 3.108 112 I HA 0.658 4.828 4.170 -0.000 0.000 0.312 112 I C -1.202 174.958 176.117 0.072 0.000 1.095 112 I CA -1.262 60.075 61.300 0.062 0.000 1.000 112 I CB 1.916 39.936 38.000 0.033 0.000 1.229 112 I HN 0.616 nan 8.210 nan 0.000 0.454 113 K N 2.555 122.997 120.400 0.071 0.000 2.276 113 K HA 0.286 4.606 4.320 -0.000 0.000 0.283 113 K C -0.513 176.115 176.600 0.047 0.000 1.044 113 K CA -0.212 56.114 56.287 0.064 0.000 0.944 113 K CB 0.816 33.357 32.500 0.068 0.000 1.012 113 K HN 0.543 nan 8.250 nan 0.000 0.472 114 K N 2.542 122.967 120.400 0.041 0.000 2.530 114 K HA -0.011 4.309 4.320 -0.000 0.000 0.280 114 K C 0.777 177.394 176.600 0.028 0.000 1.004 114 K CA 1.387 57.693 56.287 0.032 0.000 1.071 114 K CB 0.123 32.640 32.500 0.028 0.000 0.876 114 K HN 0.959 nan 8.250 nan 0.000 0.487 115 G N 2.084 110.899 108.800 0.024 0.000 2.232 115 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.226 115 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.226 115 G C 0.198 175.110 174.900 0.020 0.000 0.996 115 G CA -0.068 45.044 45.100 0.021 0.000 0.626 115 G HN 0.577 nan 8.290 nan 0.000 0.509 116 T N 4.493 119.061 114.554 0.024 0.000 2.829 116 T HA 0.425 4.775 4.350 -0.000 0.000 0.293 116 T C -1.475 173.232 174.700 0.012 0.000 0.970 116 T CA 0.320 62.433 62.100 0.022 0.000 1.168 116 T CB 1.438 70.321 68.868 0.026 0.000 0.911 116 T HN 0.254 nan 8.240 nan 0.000 0.535 117 P HA 0.184 nan 4.420 nan 0.000 0.237 117 P C -0.778 176.517 177.300 -0.007 0.000 1.701 117 P CA 0.002 63.102 63.100 0.002 0.000 0.955 117 P CB -0.286 31.415 31.700 0.003 0.000 1.937 118 I N 0.884 121.448 120.570 -0.010 0.000 2.533 118 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 118 I C 1.050 177.155 176.117 -0.019 0.000 1.056 118 I CA -0.600 60.685 61.300 -0.025 0.000 1.057 118 I CB 2.291 40.267 38.000 -0.040 0.000 1.240 118 I HN 0.074 nan 8.210 nan 0.000 0.423 119 E N 3.162 123.349 120.200 -0.022 0.000 2.508 119 E HA 0.146 4.496 4.350 -0.000 0.000 0.217 119 E C -0.011 176.581 176.600 -0.012 0.000 0.896 119 E CA 0.155 56.547 56.400 -0.013 0.000 1.118 119 E CB 0.890 30.585 29.700 -0.009 0.000 1.133 119 E HN 0.730 nan 8.360 nan 0.000 0.526 120 S N -1.937 113.750 115.700 -0.022 0.000 2.643 120 S HA 0.596 5.065 4.470 -0.000 0.000 0.270 120 S C 0.714 175.301 174.600 -0.022 0.000 1.166 120 S CA -0.347 57.848 58.200 -0.009 0.000 0.815 120 S CB 0.862 64.064 63.200 0.002 0.000 1.139 120 S HN -0.008 nan 8.310 nan 0.000 0.472 121 A N 0.627 123.467 122.820 0.033 0.000 1.902 121 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 121 A C 1.960 179.547 177.584 0.005 0.000 1.181 121 A CA 1.971 54.044 52.037 0.060 0.000 0.623 121 A CB -1.299 17.886 19.000 0.309 0.000 0.818 121 A HN 0.987 nan 8.150 nan 0.000 0.443 122 E N -0.035 120.170 120.200 0.008 0.000 2.110 122 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 122 E C 1.291 177.865 176.600 -0.044 0.000 0.988 122 E CA 1.444 57.831 56.400 -0.021 0.000 0.804 122 E CB -0.136 29.548 29.700 -0.027 0.000 0.745 122 E HN 0.532 nan 8.360 nan 0.000 0.458 123 D N 0.521 120.890 120.400 -0.052 0.000 2.104 123 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 123 D C 2.107 178.346 176.300 -0.100 0.000 0.994 123 D CA 1.107 55.070 54.000 -0.061 0.000 0.830 123 D CB -0.301 40.466 40.800 -0.055 0.000 0.959 123 D HN 0.282 nan 8.370 nan 0.000 0.452 124 L N 1.022 122.134 121.223 -0.185 0.000 2.017 124 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 124 L C 2.687 179.415 176.870 -0.237 0.000 1.073 124 L CA 1.499 56.127 54.840 -0.353 0.000 0.745 124 L CB -0.723 40.842 42.059 -0.824 0.000 0.894 124 L HN 0.086 nan 8.230 nan 0.000 0.432 125 S N 1.096 116.706 115.700 -0.151 0.000 2.387 125 S HA -0.252 4.218 4.470 -0.000 0.000 0.230 125 S C 1.593 176.197 174.600 0.006 0.000 1.035 125 S CA 1.534 59.736 58.200 0.004 0.000 1.014 125 S CB -0.556 62.671 63.200 0.045 0.000 0.836 125 S HN 0.615 nan 8.310 nan 0.000 0.466 126 K N 1.216 121.604 120.400 -0.020 0.000 2.708 126 K HA 0.276 4.596 4.320 -0.000 0.000 0.219 126 K C -0.025 176.562 176.600 -0.022 0.000 1.068 126 K CA -0.580 55.698 56.287 -0.014 0.000 1.212 126 K CB -0.139 32.353 32.500 -0.014 0.000 0.978 126 K HN 0.603 nan 8.250 nan 0.000 0.475 127 Q N -1.781 117.999 119.800 -0.033 0.000 2.534 127 Q HA 0.256 4.596 4.340 -0.000 0.000 0.290 127 Q C -0.273 175.687 176.000 -0.066 0.000 0.991 127 Q CA -0.931 54.851 55.803 -0.035 0.000 0.783 127 Q CB 1.550 30.272 28.738 -0.027 0.000 1.470 127 Q HN -0.044 nan 8.270 nan 0.000 0.406 128 T N -1.188 113.330 114.554 -0.060 0.000 3.130 128 T HA 0.131 4.481 4.350 -0.000 0.000 0.288 128 T C 0.613 175.299 174.700 -0.024 0.000 0.936 128 T CA 0.656 62.699 62.100 -0.095 0.000 0.897 128 T CB 0.250 69.080 68.868 -0.064 0.000 1.178 128 T HN 0.630 nan 8.240 nan 0.000 0.543 129 E N 1.474 121.674 120.200 -0.001 0.000 2.051 129 E HA 0.082 4.432 4.350 -0.000 0.000 0.192 129 E C 0.303 176.929 176.600 0.042 0.000 0.991 129 E CA 1.013 57.425 56.400 0.020 0.000 0.799 129 E CB -0.071 29.639 29.700 0.016 0.000 0.748 129 E HN 0.614 nan 8.360 nan 0.000 0.449 130 I N 1.602 122.201 120.570 0.049 0.000 2.301 130 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 130 I C 0.263 176.462 176.117 0.138 0.000 1.046 130 I CA -0.724 60.628 61.300 0.086 0.000 1.282 130 I CB 1.017 39.056 38.000 0.065 0.000 1.409 130 I HN 0.096 nan 8.210 nan 0.000 0.484 131 A N 7.353 130.272 122.820 0.166 0.000 2.327 131 A HA 0.637 4.957 4.320 -0.000 0.000 0.255 131 A C -0.760 176.943 177.584 0.198 0.000 1.099 131 A CA 0.085 52.238 52.037 0.194 0.000 0.801 131 A CB 0.421 19.583 19.000 0.270 0.000 1.062 131 A HN 0.741 nan 8.150 nan 0.000 0.496 132 Y N -2.959 117.414 120.300 0.121 0.000 2.521 132 Y HA 0.652 5.202 4.550 -0.000 0.000 0.328 132 Y C -0.126 175.783 175.900 0.015 0.000 1.151 132 Y CA -0.447 57.553 58.100 -0.166 0.000 1.054 132 Y CB 0.470 38.839 38.460 -0.151 0.000 1.338 132 Y HN 1.115 nan 8.280 nan 0.000 0.453 133 G N 0.415 109.288 108.800 0.122 0.000 2.911 133 G HA2 0.743 4.703 3.960 -0.000 0.000 0.299 133 G HA3 0.743 4.703 3.960 -0.000 0.000 0.299 133 G C -1.100 174.021 174.900 0.368 0.000 1.283 133 G CA -0.419 44.770 45.100 0.149 0.000 0.805 133 G HN 1.270 nan 8.290 nan 0.000 0.548 134 T N -2.718 112.154 114.554 0.531 0.000 2.696 134 T HA 0.648 4.998 4.350 -0.000 0.000 0.291 134 T C -0.472 174.683 174.700 0.759 0.000 1.095 134 T CA -0.763 61.683 62.100 0.578 0.000 1.026 134 T CB 1.000 70.127 68.868 0.432 0.000 1.390 134 T HN 0.463 nan 8.240 nan 0.000 0.513 135 L N 2.316 123.884 121.223 0.574 0.000 2.455 135 L HA 0.282 4.622 4.340 -0.000 0.000 0.272 135 L C 0.156 177.220 176.870 0.323 0.000 1.174 135 L CA -0.441 54.675 54.840 0.461 0.000 0.869 135 L CB 0.150 42.409 42.059 0.333 0.000 1.130 135 L HN 0.845 nan 8.230 nan 0.000 0.474 136 D N 2.239 122.784 120.400 0.242 0.000 2.382 136 D HA 0.252 4.892 4.640 -0.000 0.000 0.245 136 D C 0.046 176.370 176.300 0.039 0.000 1.120 136 D CA -0.214 53.771 54.000 -0.025 0.000 0.890 136 D CB 1.255 42.040 40.800 -0.025 0.000 1.201 136 D HN 0.503 nan 8.370 nan 0.000 0.433 137 S N 1.112 116.803 115.700 -0.016 0.000 3.088 137 S HA 0.327 4.797 4.470 -0.000 0.000 0.857 137 S C -0.035 174.627 174.600 0.103 0.000 1.010 137 S CA 0.505 58.735 58.200 0.051 0.000 1.289 137 S CB -1.477 61.772 63.200 0.081 0.000 0.917 137 S HN 2.088 nan 8.310 nan 0.000 0.254 138 G N 2.671 111.526 108.800 0.092 0.000 2.340 138 G HA2 0.414 4.374 3.960 -0.000 0.000 0.527 138 G HA3 0.414 4.374 3.960 -0.000 0.000 0.527 138 G C 0.512 175.436 174.900 0.040 0.000 1.381 138 G CA 0.390 45.533 45.100 0.071 0.000 1.001 138 G HN 2.098 nan 8.290 nan 0.000 0.626 139 S N -1.162 114.537 115.700 -0.002 0.000 2.423 139 S HA -0.073 4.396 4.470 -0.000 0.000 0.231 139 S C 2.169 176.773 174.600 0.006 0.000 1.014 139 S CA 2.542 60.740 58.200 -0.003 0.000 0.965 139 S CB -0.416 62.760 63.200 -0.041 0.000 0.785 139 S HN 0.969 nan 8.310 nan 0.000 0.495 140 T N 2.451 117.010 114.554 0.008 0.000 2.674 140 T HA -0.063 4.287 4.350 -0.000 0.000 0.265 140 T C 1.769 176.615 174.700 0.244 0.000 1.039 140 T CA 1.657 63.797 62.100 0.065 0.000 1.150 140 T CB -0.378 68.528 68.868 0.063 0.000 0.864 140 T HN 0.579 nan 8.240 nan 0.000 0.427 141 K N 0.752 121.285 120.400 0.222 0.000 2.063 141 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 141 K C 2.262 178.892 176.600 0.049 0.000 1.048 141 K CA 1.303 57.737 56.287 0.245 0.000 0.928 141 K CB 0.006 32.580 32.500 0.123 0.000 0.713 141 K HN 0.135 nan 8.250 nan 0.000 0.442 142 E N 0.192 120.385 120.200 -0.011 0.000 2.110 142 E HA -0.192 4.157 4.350 -0.000 0.000 0.193 142 E C 1.728 178.238 176.600 -0.150 0.000 0.988 142 E CA 0.891 57.222 56.400 -0.115 0.000 0.804 142 E CB -0.360 29.310 29.700 -0.049 0.000 0.745 142 E HN 0.357 nan 8.360 nan 0.000 0.458 143 F N 0.747 120.559 119.950 -0.229 0.000 2.065 143 F HA -0.271 4.255 4.527 -0.000 0.000 0.298 143 F C 2.036 177.579 175.800 -0.428 0.000 1.112 143 F CA 1.557 59.340 58.000 -0.362 0.000 1.212 143 F CB -0.444 38.247 39.000 -0.515 0.000 0.975 143 F HN -0.072 nan 8.300 nan 0.000 0.476 144 F N 0.298 120.160 119.950 -0.146 0.000 2.146 144 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 144 F C 2.699 178.094 175.800 -0.674 0.000 1.096 144 F CA 1.664 59.547 58.000 -0.196 0.000 1.275 144 F CB -0.887 38.241 39.000 0.215 0.000 1.008 144 F HN -0.126 nan 8.300 nan 0.000 0.480 145 R N 0.183 120.053 120.500 -1.050 0.000 2.120 145 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 145 R C 1.868 177.700 176.300 -0.780 0.000 1.123 145 R CA 1.155 56.191 56.100 -1.772 0.000 0.975 145 R CB 0.059 29.556 30.300 -1.338 0.000 0.866 145 R HN 0.024 nan 8.270 nan 0.000 0.446 146 R N -0.082 120.119 120.500 -0.498 0.000 2.308 146 R HA 0.151 4.491 4.340 -0.000 0.000 0.202 146 R C 0.638 176.771 176.300 -0.279 0.000 0.898 146 R CA 0.096 56.012 56.100 -0.306 0.000 1.046 146 R CB -0.004 30.156 30.300 -0.233 0.000 1.026 146 R HN 0.031 nan 8.270 nan 0.000 0.512 147 S N 0.939 116.410 115.700 -0.383 0.000 2.568 147 S HA 0.046 4.516 4.470 -0.000 0.000 0.282 147 S C 0.905 175.435 174.600 -0.116 0.000 1.338 147 S CA 0.206 58.210 58.200 -0.328 0.000 1.045 147 S CB 0.792 63.715 63.200 -0.462 0.000 0.873 147 S HN 0.156 nan 8.310 nan 0.000 0.516 148 K N 2.749 123.102 120.400 -0.077 0.000 2.380 148 K HA 0.293 4.613 4.320 -0.000 0.000 0.198 148 K C -0.062 176.533 176.600 -0.008 0.000 1.070 148 K CA -0.026 56.248 56.287 -0.022 0.000 1.040 148 K CB 0.185 32.669 32.500 -0.027 0.000 0.903 148 K HN 0.608 nan 8.250 nan 0.000 0.549 149 I N 1.969 122.529 120.570 -0.016 0.000 2.668 149 I HA -0.124 4.046 4.170 -0.000 0.000 0.285 149 I C 1.699 177.778 176.117 -0.063 0.000 1.168 149 I CA -0.250 61.014 61.300 -0.059 0.000 1.424 149 I CB 0.973 38.910 38.000 -0.106 0.000 1.377 149 I HN 0.161 nan 8.210 nan 0.000 0.560 150 A N 6.734 129.512 122.820 -0.071 0.000 1.882 150 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 150 A C 2.184 179.750 177.584 -0.030 0.000 1.253 150 A CA 2.500 54.515 52.037 -0.038 0.000 0.664 150 A CB -0.946 18.025 19.000 -0.049 0.000 0.838 150 A HN 0.641 nan 8.150 nan 0.000 0.460 151 V N -1.187 118.635 119.914 -0.154 0.000 2.287 151 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 151 V C 2.369 178.526 176.094 0.105 0.000 1.053 151 V CA 2.267 64.493 62.300 -0.123 0.000 1.027 151 V CB -1.034 30.596 31.823 -0.323 0.000 0.646 151 V HN 0.554 nan 8.190 nan 0.000 0.447 152 F N 0.452 120.516 119.950 0.189 0.000 2.325 152 F HA -0.025 4.502 4.527 -0.000 0.000 0.299 152 F C 2.146 178.155 175.800 0.349 0.000 1.090 152 F CA 1.125 59.311 58.000 0.311 0.000 1.392 152 F CB -0.938 38.111 39.000 0.081 0.000 1.053 152 F HN 0.291 nan 8.300 nan 0.000 0.521 153 D N 0.144 120.763 120.400 0.364 0.000 2.162 153 D HA -0.134 4.506 4.640 -0.000 0.000 0.203 153 D C 2.226 178.736 176.300 0.349 0.000 0.967 153 D CA 0.997 55.198 54.000 0.335 0.000 0.840 153 D CB 0.005 40.922 40.800 0.195 0.000 0.972 153 D HN 0.106 nan 8.370 nan 0.000 0.482 154 K N -0.445 120.120 120.400 0.275 0.000 2.057 154 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 154 K C 2.132 178.925 176.600 0.321 0.000 1.050 154 K CA 1.015 57.442 56.287 0.234 0.000 0.935 154 K CB -0.044 32.554 32.500 0.163 0.000 0.715 154 K HN 0.199 nan 8.250 nan 0.000 0.439 155 M N -0.409 119.447 119.600 0.428 0.000 2.117 155 M HA -0.215 4.265 4.480 -0.000 0.000 0.262 155 M C 2.080 178.680 176.300 0.501 0.000 1.065 155 M CA 1.590 57.210 55.300 0.533 0.000 1.114 155 M CB -0.452 32.491 32.600 0.572 0.000 1.361 155 M HN 0.431 nan 8.290 nan 0.000 0.408 156 W N 1.131 122.628 121.300 0.329 0.000 2.358 156 W HA -0.180 4.480 4.660 -0.000 0.000 0.303 156 W C 1.620 178.240 176.519 0.169 0.000 1.208 156 W CA 1.695 59.194 57.345 0.256 0.000 1.274 156 W CB -0.295 29.342 29.460 0.296 0.000 1.138 156 W HN 0.160 nan 8.180 nan 0.000 0.515 157 T N 0.373 114.960 114.554 0.055 0.000 2.833 157 T HA -0.296 4.054 4.350 -0.000 0.000 0.269 157 T C 1.269 175.881 174.700 -0.146 0.000 1.054 157 T CA 1.873 63.906 62.100 -0.113 0.000 1.135 157 T CB -0.759 68.139 68.868 0.050 0.000 0.869 157 T HN 0.386 nan 8.240 nan 0.000 0.466 158 Y N 1.719 121.941 120.300 -0.130 0.000 2.153 158 Y HA 0.006 4.556 4.550 -0.000 0.000 0.289 158 Y C 2.220 177.930 175.900 -0.317 0.000 1.127 158 Y CA 1.107 59.096 58.100 -0.185 0.000 1.131 158 Y CB -0.497 37.877 38.460 -0.143 0.000 0.995 158 Y HN 0.081 nan 8.280 nan 0.000 0.505 159 M N 0.908 120.065 119.600 -0.738 0.000 2.086 159 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 159 M C 2.284 178.114 176.300 -0.783 0.000 1.067 159 M CA 2.332 57.077 55.300 -0.925 0.000 1.116 159 M CB -0.520 31.793 32.600 -0.479 0.000 1.348 159 M HN 0.348 nan 8.290 nan 0.000 0.407 160 R N -0.501 119.553 120.500 -0.743 0.000 2.237 160 R HA 0.017 4.357 4.340 -0.000 0.000 0.219 160 R C 1.315 177.392 176.300 -0.371 0.000 1.080 160 R CA 1.452 57.214 56.100 -0.564 0.000 0.995 160 R CB -0.376 29.346 30.300 -0.963 0.000 0.875 160 R HN 0.144 nan 8.270 nan 0.000 0.462 161 S N 0.347 115.794 115.700 -0.421 0.000 2.511 161 S HA 0.296 4.766 4.470 -0.000 0.000 0.214 161 S C 0.667 175.079 174.600 -0.314 0.000 0.997 161 S CA -0.017 58.007 58.200 -0.293 0.000 0.908 161 S CB 0.709 63.775 63.200 -0.224 0.000 0.803 161 S HN 0.527 nan 8.310 nan 0.000 0.504 162 A N 1.989 124.506 122.820 -0.506 0.000 2.531 162 A HA 0.300 4.620 4.320 -0.000 0.000 0.236 162 A C 0.126 177.546 177.584 -0.274 0.000 1.062 162 A CA 0.439 52.188 52.037 -0.480 0.000 0.760 162 A CB 0.143 18.677 19.000 -0.777 0.000 0.995 162 A HN 0.414 nan 8.150 nan 0.000 0.501 163 E N 1.806 121.898 120.200 -0.181 0.000 2.287 163 E HA 0.371 4.721 4.350 -0.000 0.000 0.274 163 E C -2.337 174.214 176.600 -0.082 0.000 0.896 163 E CA -1.373 54.959 56.400 -0.114 0.000 0.788 163 E CB 1.474 31.124 29.700 -0.083 0.000 1.244 163 E HN 0.798 nan 8.360 nan 0.000 0.408 164 P HA 0.042 nan 4.420 nan 0.000 0.273 164 P C -0.012 177.220 177.300 -0.113 0.000 1.250 164 P CA -0.465 62.588 63.100 -0.078 0.000 0.793 164 P CB 0.831 32.492 31.700 -0.064 0.000 1.011 165 S N -0.504 115.141 115.700 -0.091 0.000 2.561 165 S HA 0.001 4.471 4.470 -0.000 0.000 0.294 165 S C 1.077 175.578 174.600 -0.165 0.000 1.294 165 S CA -0.147 57.991 58.200 -0.104 0.000 1.055 165 S CB -0.159 63.053 63.200 0.020 0.000 0.819 165 S HN 0.351 nan 8.310 nan 0.000 0.503 166 V N 2.699 122.415 119.914 -0.329 0.000 3.578 166 V HA 0.464 4.584 4.120 -0.000 0.000 0.290 166 V C 0.069 176.067 176.094 -0.160 0.000 1.376 166 V CA -0.325 61.828 62.300 -0.246 0.000 1.083 166 V CB -1.062 30.554 31.823 -0.345 0.000 0.911 166 V HN 0.598 nan 8.190 nan 0.000 0.433 167 F N 1.599 121.596 119.950 0.079 0.000 2.378 167 F HA 0.747 5.273 4.527 -0.000 0.000 0.325 167 F C 0.320 176.172 175.800 0.087 0.000 1.097 167 F CA -0.813 57.269 58.000 0.138 0.000 1.079 167 F CB 1.661 40.732 39.000 0.118 0.000 1.240 167 F HN 0.036 nan 8.300 nan 0.000 0.519 168 V N 0.014 120.131 119.914 0.339 0.000 3.074 168 V HA 0.648 4.768 4.120 -0.000 0.000 0.314 168 V C 0.315 176.516 176.094 0.177 0.000 1.117 168 V CA -1.023 61.371 62.300 0.157 0.000 1.014 168 V CB 2.069 33.904 31.823 0.019 0.000 1.057 168 V HN 0.645 nan 8.190 nan 0.000 0.438 169 R N 0.841 121.407 120.500 0.111 0.000 2.161 169 R HA 0.271 4.611 4.340 -0.000 0.000 0.213 169 R C 1.001 177.381 176.300 0.134 0.000 1.055 169 R CA 1.415 57.582 56.100 0.111 0.000 0.996 169 R CB -0.113 30.230 30.300 0.071 0.000 0.901 169 R HN 1.132 nan 8.270 nan 0.000 0.456 170 T N -6.079 108.550 114.554 0.126 0.000 2.841 170 T HA 0.255 4.605 4.350 -0.000 0.000 0.296 170 T C 0.844 175.648 174.700 0.172 0.000 1.166 170 T CA -0.554 61.639 62.100 0.155 0.000 1.007 170 T CB 1.542 70.476 68.868 0.109 0.000 1.253 170 T HN -0.092 nan 8.240 nan 0.000 0.511 171 T N 1.239 115.932 114.554 0.231 0.000 2.708 171 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 171 T C 2.428 177.217 174.700 0.148 0.000 1.037 171 T CA 1.678 63.954 62.100 0.294 0.000 1.146 171 T CB -0.962 68.092 68.868 0.310 0.000 0.865 171 T HN 0.886 nan 8.240 nan 0.000 0.435 172 A N 1.654 124.542 122.820 0.114 0.000 2.032 172 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 172 A C 2.206 179.788 177.584 -0.002 0.000 1.165 172 A CA 1.707 53.783 52.037 0.065 0.000 0.645 172 A CB -0.527 18.511 19.000 0.064 0.000 0.807 172 A HN 0.627 nan 8.150 nan 0.000 0.453 173 E N -0.925 119.257 120.200 -0.031 0.000 2.076 173 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 173 E C 2.240 178.707 176.600 -0.222 0.000 0.979 173 E CA 0.612 56.957 56.400 -0.091 0.000 0.807 173 E CB -0.362 29.302 29.700 -0.060 0.000 0.761 173 E HN 0.597 nan 8.360 nan 0.000 0.454 174 G N 1.439 109.994 108.800 -0.409 0.000 2.421 174 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 174 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 174 G C 1.788 176.395 174.900 -0.489 0.000 1.171 174 G CA 0.788 45.304 45.100 -0.972 0.000 0.775 174 G HN 0.097 nan 8.290 nan 0.000 0.543 175 V N 1.683 121.474 119.914 -0.206 0.000 2.255 175 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 175 V C 3.362 179.454 176.094 -0.004 0.000 1.051 175 V CA 2.195 64.502 62.300 0.011 0.000 1.018 175 V CB -0.994 30.877 31.823 0.080 0.000 0.641 175 V HN 0.481 nan 8.190 nan 0.000 0.445 176 A N -0.296 122.501 122.820 -0.038 0.000 1.933 176 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 176 A C 2.393 179.945 177.584 -0.053 0.000 1.175 176 A CA 2.126 54.143 52.037 -0.033 0.000 0.628 176 A CB -0.582 18.395 19.000 -0.039 0.000 0.814 176 A HN 0.503 nan 8.150 nan 0.000 0.444 177 R N -0.476 119.954 120.500 -0.117 0.000 2.081 177 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 177 R C 1.955 178.254 176.300 -0.003 0.000 1.131 177 R CA 1.694 57.685 56.100 -0.181 0.000 0.960 177 R CB -0.401 29.613 30.300 -0.478 0.000 0.856 177 R HN 0.308 nan 8.270 nan 0.000 0.436 178 V N 1.014 121.022 119.914 0.157 0.000 2.261 178 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 178 V C 2.370 178.543 176.094 0.130 0.000 1.047 178 V CA 2.111 64.563 62.300 0.255 0.000 1.015 178 V CB -0.542 31.421 31.823 0.232 0.000 0.642 178 V HN 0.390 nan 8.190 nan 0.000 0.446 179 R N 0.769 121.316 120.500 0.078 0.000 2.105 179 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 179 R C 2.170 178.492 176.300 0.036 0.000 1.135 179 R CA 1.762 57.892 56.100 0.051 0.000 0.967 179 R CB -0.318 30.002 30.300 0.033 0.000 0.861 179 R HN 0.680 nan 8.270 nan 0.000 0.442 180 K N -0.574 119.839 120.400 0.021 0.000 2.404 180 K HA 0.169 4.489 4.320 -0.000 0.000 0.194 180 K C 0.670 177.279 176.600 0.015 0.000 1.023 180 K CA 0.519 56.811 56.287 0.009 0.000 1.094 180 K CB 0.693 33.185 32.500 -0.014 0.000 0.841 180 K HN -0.149 nan 8.250 nan 0.000 0.523 181 S N 1.621 117.346 115.700 0.042 0.000 2.614 181 S HA 0.139 4.609 4.470 -0.000 0.000 0.230 181 S C -0.506 174.133 174.600 0.066 0.000 0.952 181 S CA -0.413 57.822 58.200 0.059 0.000 0.949 181 S CB -0.124 63.145 63.200 0.115 0.000 0.786 181 S HN 0.352 nan 8.310 nan 0.000 0.478 182 K N 0.825 121.256 120.400 0.052 0.000 3.071 182 K HA -0.236 4.084 4.320 -0.000 0.000 0.262 182 K C 0.858 177.490 176.600 0.054 0.000 0.977 182 K CA 0.322 56.636 56.287 0.045 0.000 0.721 182 K CB -2.205 30.315 32.500 0.034 0.000 1.293 182 K HN 0.622 nan 8.250 nan 0.000 0.475 183 G N -0.242 108.600 108.800 0.070 0.000 2.159 183 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.256 183 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.256 183 G C 0.604 175.553 174.900 0.081 0.000 0.977 183 G CA 0.512 45.654 45.100 0.069 0.000 0.652 183 G HN 0.237 nan 8.290 nan 0.000 0.531 184 K N -0.891 119.572 120.400 0.105 0.000 2.374 184 K HA 0.278 4.598 4.320 -0.000 0.000 0.196 184 K C -0.089 176.632 176.600 0.203 0.000 1.023 184 K CA -0.138 56.221 56.287 0.121 0.000 1.103 184 K CB 0.381 32.939 32.500 0.098 0.000 0.848 184 K HN 0.561 nan 8.250 nan 0.000 0.528 185 Y N 0.351 120.692 120.300 0.069 0.000 2.386 185 Y HA 0.496 5.046 4.550 0.000 0.000 0.334 185 Y C -1.420 174.558 175.900 0.131 0.000 1.002 185 Y CA -1.465 56.693 58.100 0.096 0.000 1.068 185 Y CB 1.534 40.030 38.460 0.060 0.000 1.203 185 Y HN -0.037 nan 8.280 nan 0.000 0.443 186 A N 5.980 128.543 122.820 -0.428 0.000 2.318 186 A HA 0.649 4.969 4.320 -0.000 0.000 0.324 186 A C -2.053 175.302 177.584 -0.380 0.000 1.170 186 A CA -0.491 51.397 52.037 -0.247 0.000 0.810 186 A CB 0.473 19.408 19.000 -0.107 0.000 1.198 186 A HN 0.610 nan 8.150 nan 0.000 0.484 187 F N 2.834 122.628 119.950 -0.261 0.000 2.427 187 F HA 0.583 5.110 4.527 0.000 0.000 0.346 187 F C -0.676 175.122 175.800 -0.003 0.000 1.120 187 F CA -1.437 56.500 58.000 -0.104 0.000 1.033 187 F CB 1.165 40.229 39.000 0.107 0.000 1.126 187 F HN 0.419 nan 8.300 nan 0.000 0.462 188 L N 8.054 129.120 121.223 -0.260 0.000 2.255 188 L HA 0.507 4.847 4.340 -0.000 0.000 0.289 188 L C -0.436 176.074 176.870 -0.601 0.000 1.046 188 L CA -0.359 54.318 54.840 -0.271 0.000 0.816 188 L CB 0.629 42.660 42.059 -0.048 0.000 1.197 188 L HN 0.645 nan 8.230 nan 0.000 0.427 189 L N 0.011 120.945 121.223 -0.482 0.000 2.502 189 L HA 0.626 4.966 4.340 -0.000 0.000 0.253 189 L C -0.808 175.954 176.870 -0.180 0.000 1.070 189 L CA -1.082 53.504 54.840 -0.424 0.000 0.871 189 L CB 1.917 43.662 42.059 -0.524 0.000 1.487 189 L HN 0.334 nan 8.230 nan 0.000 0.408 190 E N 0.936 121.075 120.200 -0.102 0.000 2.366 190 E HA 0.049 4.399 4.350 -0.000 0.000 0.266 190 E C 0.989 177.591 176.600 0.004 0.000 1.015 190 E CA 0.474 56.834 56.400 -0.066 0.000 0.906 190 E CB 1.290 30.980 29.700 -0.016 0.000 0.979 190 E HN 0.768 nan 8.360 nan 0.000 0.443 191 S N 2.401 118.078 115.700 -0.038 0.000 2.381 191 S HA -0.321 4.148 4.470 -0.000 0.000 0.230 191 S C 1.986 176.657 174.600 0.120 0.000 1.052 191 S CA 2.181 60.390 58.200 0.015 0.000 1.068 191 S CB -1.012 62.164 63.200 -0.040 0.000 0.918 191 S HN 0.739 nan 8.310 nan 0.000 0.448 192 T N -1.045 113.589 114.554 0.134 0.000 2.881 192 T HA 0.001 4.351 4.350 -0.000 0.000 0.270 192 T C 1.646 176.714 174.700 0.614 0.000 1.068 192 T CA 1.389 63.677 62.100 0.314 0.000 1.131 192 T CB -0.485 68.506 68.868 0.204 0.000 0.871 192 T HN 0.375 nan 8.240 nan 0.000 0.479 193 M N 2.040 121.904 119.600 0.439 0.000 2.193 193 M HA 0.165 4.645 4.480 -0.000 0.000 0.265 193 M C 1.990 178.490 176.300 0.333 0.000 1.071 193 M CA 1.141 56.680 55.300 0.399 0.000 1.140 193 M CB -0.945 31.850 32.600 0.325 0.000 1.369 193 M HN 0.133 nan 8.290 nan 0.000 0.423 194 N N 0.696 119.545 118.700 0.249 0.000 2.043 194 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 194 N C 1.491 177.130 175.510 0.214 0.000 1.037 194 N CA 2.098 55.263 53.050 0.192 0.000 0.851 194 N CB -0.221 38.340 38.487 0.122 0.000 1.027 194 N HN 0.594 nan 8.380 nan 0.000 0.422 195 E N -1.125 119.245 120.200 0.284 0.000 2.110 195 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 195 E C 1.800 178.604 176.600 0.340 0.000 0.988 195 E CA 1.027 57.629 56.400 0.338 0.000 0.804 195 E CB -0.319 29.634 29.700 0.423 0.000 0.745 195 E HN 0.503 nan 8.360 nan 0.000 0.458 196 Y N 1.651 122.059 120.300 0.180 0.000 2.145 196 Y HA -0.206 4.343 4.550 -0.000 0.000 0.286 196 Y C 1.968 177.796 175.900 -0.121 0.000 1.145 196 Y CA 1.279 59.220 58.100 -0.265 0.000 1.148 196 Y CB -0.075 37.927 38.460 -0.763 0.000 0.981 196 Y HN -0.057 nan 8.280 nan 0.000 0.507 197 I N 0.919 121.385 120.570 -0.173 0.000 2.493 197 I HA -0.241 3.929 4.170 -0.000 0.000 0.254 197 I C 2.340 178.376 176.117 -0.136 0.000 1.160 197 I CA 1.549 62.720 61.300 -0.215 0.000 1.445 197 I CB -1.367 36.652 38.000 0.032 0.000 1.086 197 I HN 0.438 nan 8.210 nan 0.000 0.433 198 E N 0.632 120.815 120.200 -0.027 0.000 2.268 198 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 198 E C 1.315 177.910 176.600 -0.008 0.000 0.995 198 E CA 0.783 57.193 56.400 0.018 0.000 0.836 198 E CB 0.226 29.976 29.700 0.084 0.000 0.763 198 E HN 0.324 nan 8.360 nan 0.000 0.491 199 Q N 0.095 119.853 119.800 -0.070 0.000 2.204 199 Q HA 0.155 4.495 4.340 -0.000 0.000 0.209 199 Q C -0.787 175.117 176.000 -0.160 0.000 0.861 199 Q CA 0.061 55.829 55.803 -0.059 0.000 0.971 199 Q CB 0.611 29.357 28.738 0.012 0.000 1.095 199 Q HN -0.059 nan 8.270 nan 0.000 0.486 200 R N 0.303 120.676 120.500 -0.213 0.000 2.589 200 R HA 0.381 4.721 4.340 -0.000 0.000 0.293 200 R C -0.273 175.967 176.300 -0.099 0.000 0.963 200 R CA -0.657 55.319 56.100 -0.207 0.000 0.905 200 R CB 1.278 31.387 30.300 -0.318 0.000 1.144 200 R HN 0.046 nan 8.270 nan 0.000 0.459 201 K N 2.763 123.124 120.400 -0.064 0.000 2.380 201 K HA 0.048 4.368 4.320 -0.000 0.000 0.267 201 K C -1.385 175.200 176.600 -0.026 0.000 0.990 201 K CA -0.953 55.315 56.287 -0.031 0.000 0.946 201 K CB 0.471 32.960 32.500 -0.017 0.000 0.937 201 K HN 0.316 nan 8.250 nan 0.000 0.491 202 P HA 0.065 nan 4.420 nan 0.000 0.258 202 P C -0.700 176.599 177.300 -0.002 0.000 1.403 202 P CA 0.021 63.119 63.100 -0.004 0.000 0.826 202 P CB -0.489 31.213 31.700 0.003 0.000 1.414 203 c N 1.083 119.678 118.600 -0.009 0.000 4.167 203 c HA -0.119 4.451 4.570 -0.000 0.000 0.302 203 c C 1.140 175.236 174.090 0.011 0.000 1.384 203 c CA 0.957 57.285 56.329 -0.002 0.000 2.041 203 c CB -3.133 39.378 42.510 0.002 0.000 1.303 203 c HN 0.517 nan 8.230 nan 0.000 0.718 204 D N -0.424 119.985 120.400 0.015 0.000 2.440 204 D HA 0.166 4.806 4.640 -0.000 0.000 0.216 204 D C 0.539 176.860 176.300 0.036 0.000 1.150 204 D CA 0.779 54.793 54.000 0.024 0.000 0.832 204 D CB 0.115 40.930 40.800 0.024 0.000 0.992 204 D HN 0.712 nan 8.370 nan 0.000 0.502 205 T N -1.872 112.705 114.554 0.038 0.000 2.916 205 T HA 0.740 5.090 4.350 -0.000 0.000 0.292 205 T C -0.070 174.662 174.700 0.053 0.000 1.064 205 T CA -0.960 61.172 62.100 0.055 0.000 1.011 205 T CB 2.403 71.315 68.868 0.073 0.000 1.152 205 T HN 0.246 nan 8.240 nan 0.000 0.510 206 M N -0.266 119.370 119.600 0.061 0.000 2.643 206 M HA 0.582 5.062 4.480 -0.000 0.000 0.276 206 M C -1.587 174.749 176.300 0.061 0.000 1.200 206 M CA -1.080 54.256 55.300 0.059 0.000 0.863 206 M CB 2.294 34.922 32.600 0.046 0.000 1.711 206 M HN 0.737 nan 8.290 nan 0.000 0.492 207 K N 2.322 122.759 120.400 0.062 0.000 2.201 207 K HA 0.683 5.003 4.320 -0.000 0.000 0.278 207 K C -1.173 175.447 176.600 0.035 0.000 1.027 207 K CA -0.622 55.696 56.287 0.052 0.000 0.909 207 K CB 1.274 33.812 32.500 0.063 0.000 1.062 207 K HN 0.712 nan 8.250 nan 0.000 0.465 208 V N 0.471 120.398 119.914 0.022 0.000 2.823 208 V HA 0.877 4.997 4.120 -0.000 0.000 0.312 208 V C 0.185 176.283 176.094 0.006 0.000 1.072 208 V CA 0.003 62.311 62.300 0.013 0.000 0.937 208 V CB 0.704 32.531 31.823 0.008 0.000 1.013 208 V HN 1.120 nan 8.190 nan 0.000 0.430 209 G N 1.882 110.685 108.800 0.005 0.000 2.782 209 G HA2 0.350 4.310 3.960 -0.000 0.000 0.228 209 G HA3 0.350 4.310 3.960 -0.000 0.000 0.228 209 G C 0.168 175.070 174.900 0.003 0.000 1.372 209 G CA -0.028 45.075 45.100 0.005 0.000 0.862 209 G HN 2.090 nan 8.290 nan 0.000 0.547 210 G N -0.623 108.179 108.800 0.005 0.000 2.522 210 G HA2 0.556 4.516 3.960 -0.000 0.000 0.304 210 G HA3 0.556 4.516 3.960 -0.000 0.000 0.304 210 G C 0.005 174.897 174.900 -0.014 0.000 1.210 210 G CA -0.276 44.822 45.100 -0.005 0.000 0.960 210 G HN 0.827 nan 8.290 nan 0.000 0.497 211 N N -0.111 118.565 118.700 -0.041 0.000 2.492 211 N HA 0.076 4.815 4.740 -0.000 0.000 0.260 211 N C 1.597 177.060 175.510 -0.078 0.000 1.215 211 N CA -0.343 52.657 53.050 -0.085 0.000 0.923 211 N CB 1.423 39.839 38.487 -0.119 0.000 1.092 211 N HN 0.326 nan 8.380 nan 0.000 0.448 212 L N -0.247 120.885 121.223 -0.151 0.000 2.313 212 L HA 0.002 4.341 4.340 -0.000 0.000 0.214 212 L C 0.414 177.165 176.870 -0.199 0.000 1.119 212 L CA 0.793 55.556 54.840 -0.129 0.000 0.809 212 L CB -0.566 41.229 42.059 -0.439 0.000 0.933 212 L HN 0.602 nan 8.230 nan 0.000 0.449 213 D N -1.970 118.234 120.400 -0.326 0.000 2.825 213 D HA 0.236 4.876 4.640 -0.000 0.000 0.327 213 D C -0.892 175.269 176.300 -0.231 0.000 1.277 213 D CA -0.580 53.254 54.000 -0.276 0.000 0.950 213 D CB 1.718 42.220 40.800 -0.498 0.000 1.438 213 D HN -0.225 nan 8.370 nan 0.000 0.526 214 S N -0.598 114.986 115.700 -0.193 0.000 2.776 214 S HA 0.575 5.045 4.470 -0.000 0.000 0.284 214 S C -1.153 173.330 174.600 -0.195 0.000 1.160 214 S CA -0.715 57.376 58.200 -0.182 0.000 1.051 214 S CB 0.188 63.312 63.200 -0.128 0.000 1.037 214 S HN 0.441 nan 8.310 nan 0.000 0.485 215 K N 1.992 122.243 120.400 -0.248 0.000 2.197 215 K HA 0.838 5.158 4.320 -0.000 0.000 0.247 215 K C 0.077 176.484 176.600 -0.323 0.000 1.077 215 K CA -0.819 55.311 56.287 -0.261 0.000 0.882 215 K CB 1.134 33.471 32.500 -0.272 0.000 1.396 215 K HN 0.691 nan 8.250 nan 0.000 0.482 216 G N -0.083 108.505 108.800 -0.354 0.000 2.704 216 G HA2 0.553 4.513 3.960 -0.000 0.000 0.293 216 G HA3 0.553 4.513 3.960 -0.000 0.000 0.293 216 G C -1.806 172.837 174.900 -0.428 0.000 1.421 216 G CA -0.387 44.455 45.100 -0.431 0.000 0.870 216 G HN 0.152 nan 8.290 nan 0.000 0.492 217 Y N -0.254 119.718 120.300 -0.547 0.000 2.334 217 Y HA 0.712 5.262 4.550 -0.000 0.000 0.328 217 Y C 0.911 176.372 175.900 -0.733 0.000 1.130 217 Y CA -0.865 56.838 58.100 -0.662 0.000 1.163 217 Y CB 2.079 39.990 38.460 -0.915 0.000 1.207 217 Y HN 0.731 nan 8.280 nan 0.000 0.471 218 G N 2.281 111.027 108.800 -0.090 0.000 2.619 218 G HA2 0.577 4.537 3.960 -0.000 0.000 0.296 218 G HA3 0.577 4.537 3.960 -0.000 0.000 0.296 218 G C -1.489 173.747 174.900 0.560 0.000 1.334 218 G CA -0.842 44.386 45.100 0.212 0.000 0.934 218 G HN 0.368 nan 8.290 nan 0.000 0.476 219 I N 1.363 122.242 120.570 0.515 0.000 2.416 219 I HA 0.432 4.602 4.170 -0.000 0.000 0.288 219 I C 0.838 177.061 176.117 0.177 0.000 1.051 219 I CA -0.495 60.998 61.300 0.322 0.000 1.375 219 I CB 0.846 38.962 38.000 0.194 0.000 1.407 219 I HN 0.527 nan 8.210 nan 0.000 0.516 220 A N 5.764 128.588 122.820 0.007 0.000 2.325 220 A HA 0.865 5.185 4.320 -0.000 0.000 0.333 220 A C 0.048 177.497 177.584 -0.225 0.000 1.155 220 A CA -0.341 51.521 52.037 -0.292 0.000 0.814 220 A CB 1.064 19.740 19.000 -0.541 0.000 1.206 220 A HN 0.784 nan 8.150 nan 0.000 0.482 221 T N -0.109 114.283 114.554 -0.271 0.000 2.900 221 T HA 0.759 5.108 4.350 -0.000 0.000 0.303 221 T C -3.199 171.358 174.700 -0.239 0.000 1.142 221 T CA -1.822 60.155 62.100 -0.206 0.000 1.007 221 T CB 1.836 70.616 68.868 -0.145 0.000 1.156 221 T HN 0.459 nan 8.240 nan 0.000 0.490 222 P HA 0.198 nan 4.420 nan 0.000 0.272 222 P C -0.397 176.797 177.300 -0.176 0.000 1.223 222 P CA -0.491 62.484 63.100 -0.208 0.000 0.784 222 P CB 0.721 32.319 31.700 -0.171 0.000 0.923 223 K N 0.821 121.115 120.400 -0.177 0.000 2.489 223 K HA 0.170 4.490 4.320 -0.000 0.000 0.278 223 K C 1.312 177.853 176.600 -0.099 0.000 1.000 223 K CA 1.288 57.494 56.287 -0.134 0.000 1.012 223 K CB -0.610 31.814 32.500 -0.126 0.000 0.903 223 K HN 0.822 nan 8.250 nan 0.000 0.485 224 G N 1.882 110.634 108.800 -0.079 0.000 2.168 224 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 224 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 224 G C 0.143 175.005 174.900 -0.063 0.000 0.977 224 G CA 0.592 45.655 45.100 -0.061 0.000 0.659 224 G HN 0.656 nan 8.290 nan 0.000 0.533 225 S N 0.167 115.820 115.700 -0.079 0.000 2.560 225 S HA 0.451 4.921 4.470 -0.000 0.000 0.284 225 S C 1.942 176.503 174.600 -0.065 0.000 1.327 225 S CA 0.877 59.028 58.200 -0.081 0.000 1.055 225 S CB 0.824 63.961 63.200 -0.105 0.000 0.868 225 S HN 1.461 nan 8.310 nan 0.000 0.506 226 S N 4.648 120.311 115.700 -0.062 0.000 2.515 226 S HA 0.022 4.492 4.470 -0.000 0.000 0.231 226 S C 1.541 176.115 174.600 -0.043 0.000 0.987 226 S CA 0.428 58.601 58.200 -0.045 0.000 0.936 226 S CB -0.448 62.728 63.200 -0.040 0.000 0.766 226 S HN 0.729 nan 8.310 nan 0.000 0.528 227 L N 1.047 122.229 121.223 -0.069 0.000 2.341 227 L HA 0.209 4.549 4.340 -0.000 0.000 0.214 227 L C 2.859 179.712 176.870 -0.029 0.000 1.115 227 L CA 0.509 55.310 54.840 -0.064 0.000 0.820 227 L CB -1.149 40.820 42.059 -0.150 0.000 0.944 227 L HN 0.474 nan 8.230 nan 0.000 0.452 228 G N 1.150 109.926 108.800 -0.041 0.000 2.649 228 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.220 228 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.220 228 G C 1.310 176.212 174.900 0.002 0.000 1.189 228 G CA 1.704 46.788 45.100 -0.026 0.000 0.777 228 G HN 0.419 nan 8.290 nan 0.000 0.602 229 N N 1.003 119.706 118.700 0.004 0.000 2.084 229 N HA 0.040 4.780 4.740 -0.000 0.000 0.190 229 N C 2.422 177.950 175.510 0.029 0.000 1.030 229 N CA 1.996 55.055 53.050 0.015 0.000 0.849 229 N CB -0.483 38.011 38.487 0.011 0.000 1.012 229 N HN 0.305 nan 8.380 nan 0.000 0.423 230 A N -0.017 122.826 122.820 0.039 0.000 1.902 230 A HA -0.067 4.252 4.320 -0.000 0.000 0.217 230 A C 2.428 180.055 177.584 0.072 0.000 1.181 230 A CA 1.615 53.688 52.037 0.061 0.000 0.623 230 A CB -0.957 18.095 19.000 0.087 0.000 0.818 230 A HN 0.202 nan 8.150 nan 0.000 0.443 231 V N 0.766 120.726 119.914 0.077 0.000 2.407 231 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 231 V C 2.427 178.556 176.094 0.059 0.000 1.055 231 V CA 2.331 64.680 62.300 0.082 0.000 1.049 231 V CB -1.080 30.789 31.823 0.077 0.000 0.662 231 V HN 0.774 nan 8.190 nan 0.000 0.455 232 N N 0.234 118.965 118.700 0.051 0.000 2.084 232 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 232 N C 1.684 177.215 175.510 0.034 0.000 1.030 232 N CA 1.600 54.681 53.050 0.050 0.000 0.849 232 N CB -0.256 38.256 38.487 0.042 0.000 1.012 232 N HN 0.432 nan 8.380 nan 0.000 0.423 233 L N -0.377 120.862 121.223 0.026 0.000 2.141 233 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 233 L C 2.387 179.249 176.870 -0.013 0.000 1.094 233 L CA 1.064 55.911 54.840 0.012 0.000 0.763 233 L CB -0.611 41.459 42.059 0.018 0.000 0.908 233 L HN 0.261 nan 8.230 nan 0.000 0.437 234 A N -0.319 122.493 122.820 -0.013 0.000 1.930 234 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 234 A C 2.328 179.847 177.584 -0.108 0.000 1.175 234 A CA 1.518 53.505 52.037 -0.084 0.000 0.627 234 A CB -0.680 18.304 19.000 -0.027 0.000 0.815 234 A HN 0.187 nan 8.150 nan 0.000 0.443 235 V N 0.138 120.038 119.914 -0.024 0.000 2.358 235 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 235 V C 2.558 178.657 176.094 0.008 0.000 1.047 235 V CA 1.873 64.183 62.300 0.016 0.000 1.035 235 V CB -0.696 31.188 31.823 0.100 0.000 0.658 235 V HN 0.566 nan 8.190 nan 0.000 0.452 236 L N -0.230 120.994 121.223 0.002 0.000 2.046 236 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 236 L C 2.583 179.437 176.870 -0.028 0.000 1.077 236 L CA 1.964 56.803 54.840 -0.001 0.000 0.747 236 L CB -0.628 41.432 42.059 0.002 0.000 0.896 236 L HN 0.319 nan 8.230 nan 0.000 0.432 237 K N 0.748 121.109 120.400 -0.064 0.000 2.009 237 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 237 K C 2.175 178.707 176.600 -0.114 0.000 1.049 237 K CA 1.397 57.627 56.287 -0.095 0.000 0.929 237 K CB -0.132 32.277 32.500 -0.152 0.000 0.714 237 K HN 0.187 nan 8.250 nan 0.000 0.440 238 L N 1.210 122.334 121.223 -0.166 0.000 2.042 238 L HA -0.246 4.093 4.340 -0.000 0.000 0.210 238 L C 2.650 179.497 176.870 -0.039 0.000 1.076 238 L CA 1.701 56.463 54.840 -0.129 0.000 0.749 238 L CB -0.788 41.188 42.059 -0.139 0.000 0.893 238 L HN 0.488 nan 8.230 nan 0.000 0.432 239 N N 0.309 119.003 118.700 -0.010 0.000 2.120 239 N HA -0.223 4.517 4.740 -0.000 0.000 0.188 239 N C 1.701 177.217 175.510 0.010 0.000 1.024 239 N CA 1.310 54.373 53.050 0.022 0.000 0.852 239 N CB 0.075 38.586 38.487 0.039 0.000 1.003 239 N HN 0.407 nan 8.380 nan 0.000 0.424 240 E N -0.012 120.186 120.200 -0.003 0.000 2.265 240 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 240 E C 1.296 177.896 176.600 0.000 0.000 0.996 240 E CA 0.785 57.184 56.400 -0.002 0.000 0.832 240 E CB 0.131 29.827 29.700 -0.007 0.000 0.756 240 E HN 0.550 nan 8.360 nan 0.000 0.491 241 Q N -1.098 118.700 119.800 -0.003 0.000 2.319 241 Q HA 0.130 4.470 4.340 -0.000 0.000 0.202 241 Q C 1.036 177.045 176.000 0.015 0.000 0.896 241 Q CA 0.384 56.190 55.803 0.006 0.000 0.942 241 Q CB 1.122 29.863 28.738 0.005 0.000 1.083 241 Q HN 0.348 nan 8.270 nan 0.000 0.510 242 G N 1.408 110.218 108.800 0.017 0.000 2.179 242 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 242 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 242 G C 0.622 175.544 174.900 0.037 0.000 0.977 242 G CA 0.519 45.635 45.100 0.028 0.000 0.641 242 G HN 0.419 nan 8.290 nan 0.000 0.533 243 L N 0.270 121.510 121.223 0.028 0.000 2.012 243 L HA 0.059 4.398 4.340 -0.000 0.000 0.210 243 L C 2.883 179.778 176.870 0.043 0.000 1.073 243 L CA 2.326 57.183 54.840 0.029 0.000 0.748 243 L CB -0.261 41.803 42.059 0.008 0.000 0.891 243 L HN 0.413 nan 8.230 nan 0.000 0.431 244 L N -0.495 120.759 121.223 0.053 0.000 2.079 244 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 244 L C 2.254 179.223 176.870 0.165 0.000 1.081 244 L CA 1.348 56.257 54.840 0.116 0.000 0.752 244 L CB -0.911 41.248 42.059 0.167 0.000 0.896 244 L HN 0.369 nan 8.230 nan 0.000 0.433 245 D N 0.270 120.737 120.400 0.112 0.000 2.117 245 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 245 D C 2.176 178.552 176.300 0.127 0.000 0.982 245 D CA 1.181 55.244 54.000 0.104 0.000 0.828 245 D CB -0.018 40.822 40.800 0.066 0.000 0.967 245 D HN 0.355 nan 8.370 nan 0.000 0.464 246 K N 0.411 120.877 120.400 0.110 0.000 2.057 246 K HA -0.018 4.302 4.320 -0.000 0.000 0.206 246 K C 2.382 179.079 176.600 0.163 0.000 1.050 246 K CA 0.439 56.793 56.287 0.112 0.000 0.935 246 K CB -0.074 32.471 32.500 0.075 0.000 0.715 246 K HN 0.124 nan 8.250 nan 0.000 0.439 247 L N 1.065 122.402 121.223 0.190 0.000 2.083 247 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 247 L C 2.518 179.735 176.870 0.579 0.000 1.083 247 L CA 1.072 56.099 54.840 0.312 0.000 0.752 247 L CB -0.331 41.758 42.059 0.049 0.000 0.899 247 L HN 0.111 nan 8.230 nan 0.000 0.433 248 K N 0.567 121.246 120.400 0.465 0.000 2.026 248 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 248 K C 1.852 178.633 176.600 0.301 0.000 1.048 248 K CA 1.469 57.908 56.287 0.254 0.000 0.929 248 K CB -0.187 32.283 32.500 -0.049 0.000 0.713 248 K HN 0.150 nan 8.250 nan 0.000 0.439 249 N N 1.094 119.961 118.700 0.278 0.000 2.043 249 N HA -0.201 4.539 4.740 -0.000 0.000 0.193 249 N C 1.573 177.230 175.510 0.244 0.000 1.037 249 N CA 1.501 54.745 53.050 0.324 0.000 0.851 249 N CB -0.351 38.275 38.487 0.233 0.000 1.027 249 N HN 0.349 nan 8.380 nan 0.000 0.422 250 K N 0.011 120.499 120.400 0.146 0.000 2.001 250 K HA -0.175 4.145 4.320 -0.000 0.000 0.214 250 K C 1.817 178.312 176.600 -0.174 0.000 1.050 250 K CA 1.666 57.905 56.287 -0.079 0.000 0.934 250 K CB -0.265 32.099 32.500 -0.228 0.000 0.718 250 K HN 0.213 nan 8.250 nan 0.000 0.443 251 W N -0.821 120.638 121.300 0.264 0.000 2.658 251 W HA 0.015 4.675 4.660 -0.000 0.000 0.263 251 W C 2.023 178.616 176.519 0.122 0.000 1.274 251 W CA -0.294 57.166 57.345 0.190 0.000 1.343 251 W CB -0.031 29.545 29.460 0.193 0.000 1.106 251 W HN 0.244 nan 8.180 nan 0.000 0.615 252 W N -1.972 119.325 121.300 -0.004 0.000 2.726 252 W HA -0.058 4.602 4.660 0.000 0.000 0.285 252 W C 1.622 177.893 176.519 -0.414 0.000 1.110 252 W CA 0.893 58.061 57.345 -0.295 0.000 1.579 252 W CB -0.786 28.154 29.460 -0.867 0.000 1.118 252 W HN -0.116 nan 8.180 nan 0.000 0.556 253 Y N 0.170 120.684 120.300 0.356 0.000 2.464 253 Y HA 0.006 4.556 4.550 -0.000 0.000 0.288 253 Y C 2.012 177.974 175.900 0.103 0.000 1.133 253 Y CA 0.276 58.490 58.100 0.190 0.000 1.223 253 Y CB -1.205 37.352 38.460 0.162 0.000 1.187 253 Y HN -0.220 nan 8.280 nan 0.000 0.539 254 D N 0.551 121.069 120.400 0.197 0.000 2.158 254 D HA -0.128 4.511 4.640 -0.000 0.000 0.197 254 D C 1.366 177.688 176.300 0.036 0.000 0.995 254 D CA 1.355 55.406 54.000 0.084 0.000 0.846 254 D CB -0.050 40.757 40.800 0.010 0.000 0.941 254 D HN 0.118 nan 8.370 nan 0.000 0.456 255 K N 0.413 120.825 120.400 0.020 0.000 2.397 255 K HA 0.236 4.556 4.320 -0.000 0.000 0.202 255 K C 0.748 177.364 176.600 0.027 0.000 1.022 255 K CA -0.189 56.099 56.287 0.002 0.000 1.141 255 K CB 0.346 32.826 32.500 -0.033 0.000 0.857 255 K HN 0.001 nan 8.250 nan 0.000 0.514 256 G N 1.345 110.181 108.800 0.059 0.000 2.484 256 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.235 256 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.235 256 G C 0.122 175.035 174.900 0.021 0.000 1.282 256 G CA -0.205 44.923 45.100 0.045 0.000 0.857 256 G HN 0.246 nan 8.290 nan 0.000 0.571 257 E N 0.078 120.273 120.200 -0.009 0.000 2.548 257 E HA 0.167 4.517 4.350 -0.000 0.000 0.206 257 E C 0.116 176.716 176.600 -0.000 0.000 1.005 257 E CA -0.355 56.041 56.400 -0.007 0.000 0.951 257 E CB 0.468 30.153 29.700 -0.025 0.000 1.035 257 E HN 0.366 nan 8.360 nan 0.000 0.470 258 c N 0.000 118.607 118.600 0.012 0.000 2.653 258 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 258 c CA 0.000 56.339 56.329 0.017 0.000 1.963 258 c CB 0.000 42.520 42.510 0.016 0.000 2.134 258 c HN 0.000 nan 8.230 nan 0.000 0.568