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 3bbr_1_B DATA FIRST_RESID 1 DATA SEQUENCE GANKTVVVTT ILESPYVMMK KNHEMLEGNE RYEGYCVDLA AEIAKHCGFK DATA SEQUENCE YKLTIVGDGK YGARDADTKI WNGMVGELVY GKADIAIAPL TITLVREEVI DATA SEQUENCE DFSKPFMSLG ISIMIKKGTP IESAEDLSKQ TEIAYGTLDS GSTKEFFRRS DATA SEQUENCE KIAVFDKMWT YMRSAEPSVF VRTTAEGVAR VRKSKGKYAY LLESTMNEYI DATA SEQUENCE EQRKPcDTMK VGGNLDSKGY GIATPKGSSL GNAVNLAVLK LSEQGLLDKL DATA SEQUENCE KNKWWYDKGE cGS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 A N -0.168 122.656 122.820 0.006 0.000 2.466 2 A HA 0.494 4.814 4.320 -0.000 0.000 0.238 2 A C 0.586 178.178 177.584 0.013 0.000 1.074 2 A CA -0.144 51.900 52.037 0.010 0.000 0.774 2 A CB -0.175 18.830 19.000 0.009 0.000 1.015 2 A HN 0.586 nan 8.150 nan 0.000 0.498 3 N N 1.478 120.191 118.700 0.021 0.000 2.407 3 N HA 0.091 4.831 4.740 -0.000 0.000 0.250 3 N C -0.151 175.374 175.510 0.026 0.000 1.236 3 N CA 0.561 53.630 53.050 0.031 0.000 0.879 3 N CB 0.523 39.038 38.487 0.047 0.000 1.088 3 N HN 0.546 nan 8.380 nan 0.000 0.450 4 K N 0.651 121.065 120.400 0.023 0.000 2.385 4 K HA 0.316 4.636 4.320 -0.000 0.000 0.248 4 K C -0.791 175.823 176.600 0.022 0.000 0.955 4 K CA -0.514 55.781 56.287 0.013 0.000 0.816 4 K CB 1.587 34.083 32.500 -0.006 0.000 1.250 4 K HN 0.377 nan 8.250 nan 0.000 0.434 5 T N 1.752 116.319 114.554 0.022 0.000 2.853 5 T HA 0.087 4.437 4.350 -0.000 0.000 0.298 5 T C 0.128 174.832 174.700 0.008 0.000 0.978 5 T CA -0.303 61.819 62.100 0.037 0.000 1.152 5 T CB 0.452 69.335 68.868 0.024 0.000 0.914 5 T HN 0.173 nan 8.240 nan 0.000 0.539 6 V N 5.014 124.933 119.914 0.007 0.000 2.488 6 V HA 0.133 4.253 4.120 -0.000 0.000 0.277 6 V C 0.453 176.538 176.094 -0.014 0.000 1.046 6 V CA -0.563 61.673 62.300 -0.106 0.000 0.986 6 V CB 1.192 32.762 31.823 -0.422 0.000 0.989 6 V HN 0.665 nan 8.190 nan 0.000 0.475 7 V N 6.512 126.399 119.914 -0.045 0.000 2.408 7 V HA 0.214 4.334 4.120 -0.000 0.000 0.267 7 V C 0.125 176.204 176.094 -0.023 0.000 1.047 7 V CA -0.309 61.985 62.300 -0.010 0.000 0.937 7 V CB 1.351 33.161 31.823 -0.022 0.000 0.999 7 V HN 0.609 nan 8.190 nan 0.000 0.472 8 V N 4.558 124.488 119.914 0.026 0.000 2.333 8 V HA 0.274 4.394 4.120 -0.000 0.000 0.274 8 V C 0.562 176.639 176.094 -0.028 0.000 1.028 8 V CA -0.174 62.125 62.300 -0.002 0.000 0.851 8 V CB 1.541 33.396 31.823 0.054 0.000 1.000 8 V HN 0.915 nan 8.190 nan 0.000 0.456 9 T N 4.109 118.626 114.554 -0.061 0.000 2.856 9 T HA 0.541 4.891 4.350 -0.000 0.000 0.292 9 T C -0.095 174.543 174.700 -0.104 0.000 0.980 9 T CA 0.251 62.304 62.100 -0.078 0.000 1.091 9 T CB 1.080 69.902 68.868 -0.076 0.000 0.936 9 T HN 0.922 nan 8.240 nan 0.000 0.503 10 T N 3.398 117.869 114.554 -0.138 0.000 2.671 10 T HA 0.659 5.009 4.350 -0.000 0.000 0.300 10 T C -1.784 172.784 174.700 -0.220 0.000 1.238 10 T CA -0.672 61.324 62.100 -0.173 0.000 1.020 10 T CB 1.101 69.866 68.868 -0.172 0.000 1.503 10 T HN 0.663 nan 8.240 nan 0.000 0.497 11 I N 1.441 121.862 120.570 -0.249 0.000 2.686 11 I HA 0.542 4.712 4.170 -0.000 0.000 0.295 11 I C -1.116 174.872 176.117 -0.214 0.000 1.114 11 I CA -1.231 59.903 61.300 -0.277 0.000 1.038 11 I CB 1.722 39.446 38.000 -0.461 0.000 1.238 11 I HN 0.581 nan 8.210 nan 0.000 0.420 12 L N 6.162 127.282 121.223 -0.172 0.000 2.433 12 L HA 0.275 4.615 4.340 -0.000 0.000 0.284 12 L C -0.682 176.150 176.870 -0.062 0.000 1.120 12 L CA 0.389 55.160 54.840 -0.114 0.000 0.879 12 L CB -0.041 41.970 42.059 -0.079 0.000 1.232 12 L HN 0.496 nan 8.230 nan 0.000 0.454 13 E N 2.306 122.485 120.200 -0.034 0.000 2.334 13 E HA 0.247 4.597 4.350 -0.000 0.000 0.280 13 E C -1.117 175.501 176.600 0.031 0.000 0.899 13 E CA -0.352 56.075 56.400 0.044 0.000 0.813 13 E CB 1.375 31.131 29.700 0.093 0.000 1.318 13 E HN 0.337 nan 8.360 nan 0.000 0.399 14 S N 5.584 121.250 115.700 -0.057 0.000 2.564 14 S HA 0.271 4.741 4.470 -0.000 0.000 0.278 14 S C -1.892 172.258 174.600 -0.750 0.000 1.333 14 S CA -0.779 57.234 58.200 -0.310 0.000 1.048 14 S CB 0.931 64.050 63.200 -0.135 0.000 0.900 14 S HN 0.520 nan 8.310 nan 0.000 0.505 15 P HA 0.211 nan 4.420 nan 0.000 0.254 15 P C -0.142 176.659 177.300 -0.831 0.000 1.620 15 P CA -0.092 62.372 63.100 -1.060 0.000 1.050 15 P CB -0.089 30.836 31.700 -1.292 0.000 1.539 16 Y N -0.061 119.979 120.300 -0.435 0.000 2.184 16 Y HA 0.012 4.562 4.550 -0.000 0.000 0.290 16 Y C 1.376 177.100 175.900 -0.293 0.000 1.129 16 Y CA 0.934 58.882 58.100 -0.252 0.000 1.144 16 Y CB -0.097 38.292 38.460 -0.118 0.000 0.995 16 Y HN -0.236 nan 8.280 nan 0.000 0.513 17 V N 1.294 121.143 119.914 -0.108 0.000 2.668 17 V HA 0.380 4.500 4.120 -0.000 0.000 0.304 17 V C -0.636 175.387 176.094 -0.119 0.000 1.071 17 V CA -0.950 61.261 62.300 -0.148 0.000 0.894 17 V CB 1.787 33.507 31.823 -0.172 0.000 1.008 17 V HN 0.089 nan 8.190 nan 0.000 0.425 18 M N 4.545 124.102 119.600 -0.073 0.000 2.484 18 M HA 0.611 5.091 4.480 -0.000 0.000 0.289 18 M C -0.997 175.348 176.300 0.076 0.000 1.206 18 M CA -0.837 54.454 55.300 -0.016 0.000 0.892 18 M CB 2.442 35.018 32.600 -0.041 0.000 1.712 18 M HN 0.354 nan 8.290 nan 0.000 0.462 19 M N 2.356 121.977 119.600 0.034 0.000 2.268 19 M HA 0.202 4.681 4.480 -0.000 0.000 0.349 19 M C -0.009 176.303 176.300 0.021 0.000 1.485 19 M CA 0.516 55.787 55.300 -0.049 0.000 1.094 19 M CB -0.657 31.733 32.600 -0.350 0.000 1.843 19 M HN 0.514 nan 8.290 nan 0.000 0.460 20 K N 2.137 122.573 120.400 0.060 0.000 2.414 20 K HA 0.017 4.337 4.320 -0.000 0.000 0.272 20 K C 0.240 176.943 176.600 0.173 0.000 0.993 20 K CA 0.065 56.417 56.287 0.109 0.000 0.964 20 K CB 0.593 33.144 32.500 0.085 0.000 0.925 20 K HN 0.461 nan 8.250 nan 0.000 0.487 21 K N 2.337 122.821 120.400 0.139 0.000 2.447 21 K HA -0.126 4.194 4.320 -0.000 0.000 0.281 21 K C -0.459 176.191 176.600 0.083 0.000 1.031 21 K CA 0.861 57.223 56.287 0.126 0.000 1.019 21 K CB -0.067 32.483 32.500 0.083 0.000 0.918 21 K HN 0.703 nan 8.250 nan 0.000 0.476 22 N N 1.420 120.139 118.700 0.032 0.000 2.952 22 N HA -0.205 4.535 4.740 -0.000 0.000 0.245 22 N C 0.565 176.024 175.510 -0.085 0.000 1.029 22 N CA 0.693 53.709 53.050 -0.057 0.000 0.870 22 N CB -1.118 37.356 38.487 -0.021 0.000 1.121 22 N HN 0.825 nan 8.380 nan 0.000 0.559 23 H N 1.414 120.462 119.070 -0.037 0.000 2.489 23 H HA -0.101 4.455 4.556 -0.000 0.000 0.293 23 H C 1.685 176.973 175.328 -0.067 0.000 1.066 23 H CA 1.649 57.652 56.048 -0.075 0.000 1.305 23 H CB 0.038 29.745 29.762 -0.091 0.000 1.386 23 H HN 0.579 nan 8.280 nan 0.000 0.551 24 E N 1.444 121.297 120.200 -0.577 0.000 2.409 24 E HA -0.120 4.230 4.350 -0.000 0.000 0.198 24 E C 1.599 178.105 176.600 -0.156 0.000 1.024 24 E CA 0.544 56.739 56.400 -0.341 0.000 0.861 24 E CB -0.318 29.169 29.700 -0.356 0.000 0.788 24 E HN 0.561 nan 8.360 nan 0.000 0.521 25 M N 0.370 119.891 119.600 -0.131 0.000 2.382 25 M HA 0.292 4.772 4.480 -0.000 0.000 0.247 25 M C 0.392 176.658 176.300 -0.056 0.000 1.104 25 M CA 0.074 55.328 55.300 -0.077 0.000 1.030 25 M CB 0.610 33.171 32.600 -0.065 0.000 1.424 25 M HN -0.055 nan 8.290 nan 0.000 0.486 26 L N -0.237 120.951 121.223 -0.058 0.000 2.313 26 L HA 0.522 4.862 4.340 -0.000 0.000 0.268 26 L C -0.416 176.416 176.870 -0.063 0.000 1.010 26 L CA -0.693 54.115 54.840 -0.053 0.000 0.814 26 L CB 1.839 43.867 42.059 -0.051 0.000 1.304 26 L HN -0.015 nan 8.230 nan 0.000 0.441 27 E N -0.751 119.410 120.200 -0.065 0.000 2.393 27 E HA 0.581 4.931 4.350 -0.000 0.000 0.273 27 E C -0.101 176.456 176.600 -0.072 0.000 0.918 27 E CA -0.068 56.294 56.400 -0.063 0.000 0.773 27 E CB 2.201 31.878 29.700 -0.039 0.000 1.275 27 E HN 0.766 nan 8.360 nan 0.000 0.451 28 G N 1.891 110.658 108.800 -0.055 0.000 2.566 28 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.280 28 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.280 28 G C 0.572 175.459 174.900 -0.023 0.000 1.225 28 G CA 0.467 45.553 45.100 -0.023 0.000 0.966 28 G HN 0.606 nan 8.290 nan 0.000 0.560 29 N N 1.268 119.975 118.700 0.013 0.000 2.364 29 N HA -0.032 4.708 4.740 -0.000 0.000 0.183 29 N C 1.955 177.490 175.510 0.043 0.000 1.022 29 N CA 1.453 54.560 53.050 0.094 0.000 0.883 29 N CB -0.262 38.237 38.487 0.020 0.000 0.965 29 N HN 0.548 nan 8.380 nan 0.000 0.438 30 E N 0.919 121.098 120.200 -0.035 0.000 2.265 30 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 30 E C 1.732 178.265 176.600 -0.111 0.000 0.996 30 E CA 0.479 56.853 56.400 -0.042 0.000 0.832 30 E CB -0.163 29.513 29.700 -0.041 0.000 0.756 30 E HN 0.430 nan 8.360 nan 0.000 0.491 31 R N -0.481 119.836 120.500 -0.304 0.000 2.193 31 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 31 R C 0.219 176.240 176.300 -0.466 0.000 1.110 31 R CA 0.804 56.613 56.100 -0.486 0.000 0.988 31 R CB -0.031 29.744 30.300 -0.876 0.000 0.871 31 R HN 0.155 nan 8.270 nan 0.000 0.458 32 Y N 0.012 120.329 120.300 0.029 0.000 2.549 32 Y HA 0.345 4.895 4.550 -0.000 0.000 0.339 32 Y C 0.061 175.969 175.900 0.013 0.000 1.053 32 Y CA -1.545 56.557 58.100 0.003 0.000 1.105 32 Y CB 1.354 39.804 38.460 -0.016 0.000 1.258 32 Y HN -0.023 nan 8.280 nan 0.000 0.478 33 E N 0.072 120.360 120.200 0.146 0.000 2.433 33 E HA 0.839 5.189 4.350 -0.000 0.000 0.278 33 E C -0.706 175.735 176.600 -0.264 0.000 0.976 33 E CA -1.229 55.203 56.400 0.052 0.000 0.793 33 E CB 2.667 32.483 29.700 0.193 0.000 1.311 33 E HN 0.957 nan 8.360 nan 0.000 0.460 34 G N -0.084 108.280 108.800 -0.727 0.000 2.361 34 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.331 34 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.331 34 G C -0.525 173.587 174.900 -1.314 0.000 1.324 34 G CA -0.322 43.825 45.100 -1.589 0.000 0.984 34 G HN 0.682 nan 8.290 nan 0.000 0.586 35 Y N -0.224 119.178 120.300 -1.498 0.000 2.114 35 Y HA -0.188 4.362 4.550 -0.000 0.000 0.282 35 Y C 2.979 178.774 175.900 -0.175 0.000 1.165 35 Y CA 3.187 60.938 58.100 -0.582 0.000 1.148 35 Y CB -0.251 38.117 38.460 -0.153 0.000 0.972 35 Y HN 0.546 nan 8.280 nan 0.000 0.504 36 C N -0.968 118.417 119.300 0.142 0.000 2.468 36 C HA -0.044 4.415 4.460 -0.000 0.000 0.277 36 C C 2.670 177.622 174.990 -0.064 0.000 1.400 36 C CA 0.661 59.727 59.018 0.080 0.000 1.770 36 C CB -1.004 26.811 27.740 0.125 0.000 1.905 36 C HN 0.529 nan 8.230 nan 0.000 0.519 37 V N 1.212 121.075 119.914 -0.086 0.000 2.307 37 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 37 V C 2.117 178.212 176.094 0.001 0.000 1.045 37 V CA 2.164 64.453 62.300 -0.018 0.000 1.024 37 V CB -0.655 31.174 31.823 0.009 0.000 0.651 37 V HN 0.420 nan 8.190 nan 0.000 0.449 38 D N 0.020 120.409 120.400 -0.017 0.000 2.097 38 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 38 D C 1.952 178.201 176.300 -0.085 0.000 0.989 38 D CA 1.150 55.161 54.000 0.019 0.000 0.827 38 D CB -0.396 40.478 40.800 0.124 0.000 0.966 38 D HN 0.309 nan 8.370 nan 0.000 0.456 39 L N 0.949 122.050 121.223 -0.203 0.000 2.042 39 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 39 L C 2.102 178.852 176.870 -0.201 0.000 1.076 39 L CA 1.870 56.560 54.840 -0.251 0.000 0.749 39 L CB -0.924 40.923 42.059 -0.354 0.000 0.893 39 L HN -0.005 nan 8.230 nan 0.000 0.432 40 A N -0.541 122.164 122.820 -0.192 0.000 1.908 40 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 40 A C 2.461 179.831 177.584 -0.356 0.000 1.181 40 A CA 2.050 53.912 52.037 -0.292 0.000 0.627 40 A CB -1.211 17.622 19.000 -0.279 0.000 0.818 40 A HN 0.595 nan 8.150 nan 0.000 0.445 41 A N -0.575 122.168 122.820 -0.128 0.000 1.877 41 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 41 A C 1.987 179.536 177.584 -0.059 0.000 1.186 41 A CA 1.664 53.701 52.037 0.000 0.000 0.620 41 A CB -0.452 18.610 19.000 0.103 0.000 0.822 41 A HN 0.482 nan 8.150 nan 0.000 0.443 42 E N -0.127 120.043 120.200 -0.051 0.000 2.077 42 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 42 E C 2.067 178.679 176.600 0.020 0.000 0.989 42 E CA 0.976 57.388 56.400 0.019 0.000 0.800 42 E CB -0.330 29.373 29.700 0.005 0.000 0.746 42 E HN 0.549 nan 8.360 nan 0.000 0.452 43 I N 1.040 121.542 120.570 -0.113 0.000 2.179 43 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 43 I C 2.469 178.381 176.117 -0.341 0.000 1.088 43 I CA 1.021 62.236 61.300 -0.141 0.000 1.357 43 I CB -1.435 36.493 38.000 -0.119 0.000 1.051 43 I HN -0.055 nan 8.210 nan 0.000 0.409 44 A N 0.700 123.174 122.820 -0.576 0.000 1.902 44 A HA -0.258 4.061 4.320 -0.000 0.000 0.217 44 A C 2.468 179.686 177.584 -0.610 0.000 1.181 44 A CA 1.958 53.335 52.037 -1.099 0.000 0.623 44 A CB -0.579 18.025 19.000 -0.660 0.000 0.818 44 A HN 0.396 nan 8.150 nan 0.000 0.443 45 K N -1.192 119.035 120.400 -0.288 0.000 2.026 45 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 45 K C 1.921 178.371 176.600 -0.250 0.000 1.048 45 K CA 1.563 57.718 56.287 -0.219 0.000 0.929 45 K CB -0.327 32.068 32.500 -0.174 0.000 0.713 45 K HN 0.671 nan 8.250 nan 0.000 0.439 46 H N -0.993 117.971 119.070 -0.177 0.000 2.495 46 H HA -0.027 4.529 4.556 -0.000 0.000 0.287 46 H C 1.717 176.977 175.328 -0.114 0.000 1.033 46 H CA 1.183 57.161 56.048 -0.117 0.000 1.307 46 H CB 0.232 29.943 29.762 -0.085 0.000 1.401 46 H HN 0.331 nan 8.280 nan 0.000 0.555 47 C N -0.262 118.978 119.300 -0.100 0.000 2.906 47 C HA 0.289 4.749 4.460 -0.000 0.000 0.274 47 C C 1.521 176.480 174.990 -0.052 0.000 1.257 47 C CA 0.366 59.357 59.018 -0.044 0.000 1.695 47 C CB -0.392 27.380 27.740 0.054 0.000 1.958 47 C HN 0.734 nan 8.230 nan 0.000 0.619 48 G N 2.213 110.914 108.800 -0.165 0.000 2.333 48 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.296 48 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.296 48 G C -0.408 174.511 174.900 0.031 0.000 1.059 48 G CA 0.633 45.685 45.100 -0.080 0.000 1.050 48 G HN 0.769 nan 8.290 nan 0.000 0.508 49 F N -1.900 118.083 119.950 0.055 0.000 2.603 49 F HA 0.883 5.410 4.527 -0.000 0.000 0.317 49 F C -0.149 175.737 175.800 0.144 0.000 1.066 49 F CA -2.580 55.465 58.000 0.075 0.000 0.941 49 F CB 1.188 40.225 39.000 0.062 0.000 1.291 49 F HN 0.059 nan 8.300 nan 0.000 0.472 50 K N 1.326 122.000 120.400 0.455 0.000 2.098 50 K HA 0.576 4.896 4.320 -0.000 0.000 0.258 50 K C -1.624 175.262 176.600 0.477 0.000 0.973 50 K CA -0.748 55.745 56.287 0.343 0.000 0.898 50 K CB 1.727 34.307 32.500 0.133 0.000 1.057 50 K HN 0.867 nan 8.250 nan 0.000 0.447 51 Y N -1.569 118.855 120.300 0.207 0.000 2.638 51 Y HA 0.581 5.131 4.550 -0.000 0.000 0.335 51 Y C -1.391 174.566 175.900 0.095 0.000 1.155 51 Y CA -1.490 56.706 58.100 0.161 0.000 1.046 51 Y CB 1.435 40.057 38.460 0.272 0.000 1.303 51 Y HN 0.370 nan 8.280 nan 0.000 0.460 52 K N 2.561 123.051 120.400 0.150 0.000 2.502 52 K HA 0.525 4.845 4.320 -0.000 0.000 0.254 52 K C -2.049 174.644 176.600 0.154 0.000 0.947 52 K CA -0.490 55.836 56.287 0.064 0.000 0.834 52 K CB 1.041 33.561 32.500 0.033 0.000 1.112 52 K HN 0.856 nan 8.250 nan 0.000 0.427 53 L N 3.791 125.122 121.223 0.181 0.000 2.360 53 L HA 0.379 4.719 4.340 -0.000 0.000 0.276 53 L C -0.323 176.586 176.870 0.065 0.000 1.121 53 L CA -0.134 54.788 54.840 0.136 0.000 0.845 53 L CB 1.180 43.327 42.059 0.147 0.000 1.143 53 L HN 0.685 nan 8.230 nan 0.000 0.452 54 T N 3.815 118.361 114.554 -0.014 0.000 2.890 54 T HA 0.430 4.780 4.350 -0.000 0.000 0.295 54 T C -0.054 174.588 174.700 -0.098 0.000 0.993 54 T CA -0.562 61.523 62.100 -0.025 0.000 0.979 54 T CB 1.419 70.286 68.868 -0.003 0.000 0.967 54 T HN 0.173 nan 8.240 nan 0.000 0.441 55 I N 3.154 123.651 120.570 -0.122 0.000 2.598 55 I HA 0.070 4.240 4.170 -0.000 0.000 0.284 55 I C 1.146 177.206 176.117 -0.094 0.000 1.140 55 I CA -0.378 60.832 61.300 -0.150 0.000 1.420 55 I CB 0.433 38.352 38.000 -0.136 0.000 1.387 55 I HN 0.405 nan 8.210 nan 0.000 0.553 56 V N 7.826 127.673 119.914 -0.112 0.000 2.644 56 V HA 0.054 4.174 4.120 -0.000 0.000 0.305 56 V C 1.600 177.660 176.094 -0.056 0.000 1.053 56 V CA 0.870 63.121 62.300 -0.082 0.000 1.186 56 V CB 1.039 32.798 31.823 -0.106 0.000 0.895 56 V HN 1.031 nan 8.190 nan 0.000 0.490 57 G N 4.940 113.722 108.800 -0.030 0.000 2.446 57 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 57 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 57 G C 0.890 175.781 174.900 -0.014 0.000 1.168 57 G CA 0.948 46.038 45.100 -0.016 0.000 0.771 57 G HN 1.020 nan 8.290 nan 0.000 0.551 58 D N -0.557 119.837 120.400 -0.011 0.000 2.340 58 D HA 0.220 4.860 4.640 -0.000 0.000 0.220 58 D C 1.697 177.991 176.300 -0.011 0.000 1.039 58 D CA 0.585 54.584 54.000 -0.002 0.000 0.866 58 D CB -0.647 40.161 40.800 0.013 0.000 0.913 58 D HN 0.551 nan 8.370 nan 0.000 0.523 59 G N 0.117 108.893 108.800 -0.039 0.000 2.168 59 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.257 59 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.257 59 G C 0.074 174.925 174.900 -0.081 0.000 0.997 59 G CA 0.501 45.563 45.100 -0.065 0.000 0.708 59 G HN 0.506 nan 8.290 nan 0.000 0.520 60 K N -1.688 118.671 120.400 -0.069 0.000 2.221 60 K HA 0.625 4.945 4.320 -0.000 0.000 0.243 60 K C 0.696 177.242 176.600 -0.089 0.000 0.968 60 K CA -1.075 55.202 56.287 -0.018 0.000 0.846 60 K CB 1.149 33.689 32.500 0.068 0.000 1.141 60 K HN 0.006 nan 8.250 nan 0.000 0.434 61 Y N 0.468 120.795 120.300 0.046 0.000 2.130 61 Y HA 0.070 4.620 4.550 -0.000 0.000 0.287 61 Y C 1.138 177.091 175.900 0.087 0.000 1.124 61 Y CA 1.170 59.296 58.100 0.043 0.000 1.118 61 Y CB 0.461 38.945 38.460 0.040 0.000 0.994 61 Y HN 0.756 nan 8.280 nan 0.000 0.497 62 G N -0.777 108.201 108.800 0.296 0.000 2.177 62 G HA2 0.477 4.437 3.960 -0.000 0.000 0.202 62 G HA3 0.477 4.437 3.960 -0.000 0.000 0.202 62 G C -1.766 173.365 174.900 0.385 0.000 1.581 62 G CA -0.447 44.844 45.100 0.318 0.000 0.983 62 G HN 0.412 nan 8.290 nan 0.000 0.689 63 A N 2.614 125.620 122.820 0.311 0.000 2.515 63 A HA 0.945 5.265 4.320 -0.000 0.000 0.296 63 A C -0.132 177.347 177.584 -0.176 0.000 1.094 63 A CA -0.854 51.255 52.037 0.120 0.000 0.718 63 A CB 1.859 20.875 19.000 0.027 0.000 1.307 63 A HN 0.971 nan 8.150 nan 0.000 0.408 64 R N 1.582 121.623 120.500 -0.765 0.000 2.229 64 R HA 0.185 4.524 4.340 -0.000 0.000 0.328 64 R C -1.084 174.928 176.300 -0.481 0.000 1.009 64 R CA -0.470 54.990 56.100 -1.066 0.000 0.864 64 R CB 0.730 29.926 30.300 -1.841 0.000 1.085 64 R HN 0.867 nan 8.270 nan 0.000 0.453 65 D N 3.574 123.792 120.400 -0.303 0.000 2.450 65 D HA -0.021 4.619 4.640 -0.000 0.000 0.247 65 D C 0.717 176.917 176.300 -0.167 0.000 1.162 65 D CA 0.283 54.180 54.000 -0.171 0.000 0.879 65 D CB 1.457 42.196 40.800 -0.103 0.000 1.163 65 D HN 0.676 nan 8.370 nan 0.000 0.472 66 A N 4.679 127.424 122.820 -0.124 0.000 2.070 66 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 66 A C 1.550 179.094 177.584 -0.067 0.000 1.159 66 A CA 1.173 53.152 52.037 -0.097 0.000 0.656 66 A CB 0.048 19.010 19.000 -0.064 0.000 0.800 66 A HN 0.639 nan 8.150 nan 0.000 0.453 67 D N -0.360 120.006 120.400 -0.057 0.000 2.165 67 D HA -0.090 4.550 4.640 -0.000 0.000 0.213 67 D C 2.235 178.512 176.300 -0.039 0.000 0.983 67 D CA 2.182 56.159 54.000 -0.039 0.000 0.881 67 D CB -1.105 39.677 40.800 -0.029 0.000 1.028 67 D HN 0.535 nan 8.370 nan 0.000 0.457 68 T N -0.904 113.624 114.554 -0.042 0.000 3.035 68 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 68 T C 0.900 175.580 174.700 -0.033 0.000 1.109 68 T CA 0.522 62.604 62.100 -0.031 0.000 1.119 68 T CB -0.184 68.666 68.868 -0.029 0.000 0.900 68 T HN 0.180 nan 8.240 nan 0.000 0.503 69 K N 0.669 121.024 120.400 -0.075 0.000 3.160 69 K HA -0.135 4.185 4.320 -0.000 0.000 0.280 69 K C -0.372 176.173 176.600 -0.093 0.000 1.154 69 K CA 0.475 56.693 56.287 -0.115 0.000 0.822 69 K CB -2.261 30.207 32.500 -0.053 0.000 1.239 69 K HN 0.560 nan 8.250 nan 0.000 0.489 70 I N 0.375 120.908 120.570 -0.060 0.000 2.396 70 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 70 I C 0.539 176.680 176.117 0.041 0.000 0.999 70 I CA -0.588 60.762 61.300 0.083 0.000 1.310 70 I CB 0.536 38.565 38.000 0.047 0.000 1.404 70 I HN 0.004 nan 8.210 nan 0.000 0.496 71 W N 5.853 127.314 121.300 0.269 0.000 2.365 71 W HA 0.226 4.886 4.660 0.000 0.000 0.316 71 W C 0.451 177.097 176.519 0.211 0.000 1.164 71 W CA -0.185 57.273 57.345 0.187 0.000 1.204 71 W CB 0.797 30.320 29.460 0.105 0.000 1.213 71 W HN 0.524 nan 8.180 nan 0.000 0.539 72 N N 1.574 120.484 118.700 0.350 0.000 2.823 72 N HA 0.773 5.513 4.740 -0.000 0.000 0.324 72 N C 0.700 176.344 175.510 0.223 0.000 1.336 72 N CA 0.123 53.312 53.050 0.232 0.000 0.861 72 N CB -0.422 38.143 38.487 0.129 0.000 1.157 72 N HN 0.669 nan 8.380 nan 0.000 0.585 73 G N -0.704 108.176 108.800 0.133 0.000 2.601 73 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.261 73 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.261 73 G C 0.659 175.592 174.900 0.054 0.000 1.289 73 G CA 0.612 45.762 45.100 0.084 0.000 0.920 73 G HN 0.658 nan 8.290 nan 0.000 0.571 74 M N -0.543 119.059 119.600 0.005 0.000 2.229 74 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 74 M C 2.778 179.057 176.300 -0.034 0.000 1.063 74 M CA 1.822 57.102 55.300 -0.034 0.000 1.114 74 M CB -0.456 32.100 32.600 -0.073 0.000 1.387 74 M HN 0.372 nan 8.290 nan 0.000 0.420 75 V N 0.272 120.181 119.914 -0.007 0.000 2.343 75 V HA -0.205 3.914 4.120 -0.000 0.000 0.247 75 V C 2.585 178.608 176.094 -0.120 0.000 1.051 75 V CA 2.199 64.426 62.300 -0.122 0.000 1.036 75 V CB -1.699 30.034 31.823 -0.151 0.000 0.654 75 V HN 0.621 nan 8.190 nan 0.000 0.451 76 G N -0.233 108.623 108.800 0.094 0.000 2.446 76 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 76 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 76 G C 1.423 176.434 174.900 0.185 0.000 1.168 76 G CA 0.794 46.038 45.100 0.240 0.000 0.771 76 G HN 0.523 nan 8.290 nan 0.000 0.551 77 E N 0.532 120.789 120.200 0.095 0.000 2.070 77 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 77 E C 2.649 179.239 176.600 -0.017 0.000 1.004 77 E CA 0.868 57.297 56.400 0.048 0.000 0.805 77 E CB -0.398 29.300 29.700 -0.004 0.000 0.744 77 E HN 0.460 nan 8.360 nan 0.000 0.451 78 L N 0.440 121.604 121.223 -0.098 0.000 2.027 78 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 78 L C 2.669 179.410 176.870 -0.214 0.000 1.074 78 L CA 0.690 55.432 54.840 -0.163 0.000 0.745 78 L CB -0.510 41.414 42.059 -0.226 0.000 0.898 78 L HN -0.024 nan 8.230 nan 0.000 0.433 79 V N -1.056 118.660 119.914 -0.331 0.000 2.407 79 V HA -0.287 3.832 4.120 -0.000 0.000 0.248 79 V C 1.767 177.561 176.094 -0.500 0.000 1.055 79 V CA 1.728 63.720 62.300 -0.513 0.000 1.049 79 V CB -0.604 30.747 31.823 -0.788 0.000 0.662 79 V HN 0.374 nan 8.190 nan 0.000 0.455 80 Y N 0.043 120.324 120.300 -0.030 0.000 2.468 80 Y HA 0.473 5.023 4.550 -0.000 0.000 0.268 80 Y C 1.813 177.700 175.900 -0.023 0.000 1.177 80 Y CA 0.214 58.308 58.100 -0.010 0.000 1.265 80 Y CB -0.073 38.394 38.460 0.013 0.000 1.103 80 Y HN 0.287 nan 8.280 nan 0.000 0.522 81 G N -0.042 108.777 108.800 0.032 0.000 2.141 81 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 81 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 81 G C 1.309 176.216 174.900 0.011 0.000 0.982 81 G CA 0.405 45.508 45.100 0.006 0.000 0.662 81 G HN 0.224 nan 8.290 nan 0.000 0.527 82 K N -0.128 120.289 120.400 0.029 0.000 2.228 82 K HA 0.462 4.782 4.320 -0.000 0.000 0.202 82 K C 1.293 177.886 176.600 -0.011 0.000 1.051 82 K CA 1.356 57.653 56.287 0.017 0.000 0.960 82 K CB 0.075 32.597 32.500 0.036 0.000 0.743 82 K HN 1.121 nan 8.250 nan 0.000 0.458 83 A N 0.848 123.649 122.820 -0.032 0.000 2.469 83 A HA 0.433 4.753 4.320 -0.000 0.000 0.299 83 A C -0.341 177.194 177.584 -0.081 0.000 1.098 83 A CA -0.671 51.334 52.037 -0.054 0.000 0.737 83 A CB 1.231 20.196 19.000 -0.059 0.000 1.312 83 A HN -0.041 nan 8.150 nan 0.000 0.414 84 D N -0.073 120.268 120.400 -0.098 0.000 2.355 84 D HA 0.206 4.846 4.640 -0.000 0.000 0.206 84 D C 0.065 176.273 176.300 -0.154 0.000 1.010 84 D CA 1.085 55.007 54.000 -0.130 0.000 0.875 84 D CB 0.784 41.491 40.800 -0.155 0.000 0.966 84 D HN 0.465 nan 8.370 nan 0.000 0.512 85 I N -0.312 120.173 120.570 -0.143 0.000 2.828 85 I HA 0.417 4.587 4.170 -0.000 0.000 0.295 85 I C -2.078 173.970 176.117 -0.115 0.000 1.459 85 I CA -0.804 60.411 61.300 -0.142 0.000 1.015 85 I CB 2.133 40.037 38.000 -0.161 0.000 1.345 85 I HN -0.202 nan 8.210 nan 0.000 0.449 86 A N 7.707 130.460 122.820 -0.113 0.000 2.304 86 A HA 0.787 5.107 4.320 -0.000 0.000 0.314 86 A C -1.067 176.482 177.584 -0.057 0.000 1.187 86 A CA -0.415 51.568 52.037 -0.090 0.000 0.810 86 A CB 0.708 19.647 19.000 -0.102 0.000 1.183 86 A HN 0.551 nan 8.150 nan 0.000 0.487 87 I N 2.656 123.188 120.570 -0.063 0.000 2.502 87 I HA 0.584 4.754 4.170 -0.000 0.000 0.276 87 I C 0.226 176.311 176.117 -0.054 0.000 1.057 87 I CA 0.067 61.328 61.300 -0.065 0.000 1.163 87 I CB 1.085 39.020 38.000 -0.109 0.000 1.288 87 I HN 0.771 nan 8.210 nan 0.000 0.479 88 A N 7.441 130.264 122.820 0.005 0.000 2.586 88 A HA 0.743 5.063 4.320 -0.000 0.000 0.290 88 A C -2.811 174.726 177.584 -0.079 0.000 1.086 88 A CA -1.054 50.951 52.037 -0.053 0.000 0.665 88 A CB 1.492 20.431 19.000 -0.102 0.000 1.279 88 A HN 0.314 nan 8.150 nan 0.000 0.423 89 P HA 0.269 nan 4.420 nan 0.000 0.241 89 P C -0.876 175.915 177.300 -0.848 0.000 1.760 89 P CA 0.242 62.600 63.100 -1.236 0.000 1.081 89 P CB -0.348 30.276 31.700 -1.793 0.000 1.975 90 L N 2.429 123.500 121.223 -0.253 0.000 2.265 90 L HA 0.351 4.691 4.340 -0.000 0.000 0.289 90 L C 0.060 177.054 176.870 0.208 0.000 1.033 90 L CA -0.021 54.880 54.840 0.102 0.000 0.814 90 L CB 1.072 43.279 42.059 0.247 0.000 1.203 90 L HN -0.042 nan 8.230 nan 0.000 0.423 91 T N 6.414 121.061 114.554 0.155 0.000 2.834 91 T HA 0.307 4.657 4.350 -0.000 0.000 0.298 91 T C 0.584 175.159 174.700 -0.208 0.000 0.966 91 T CA 0.069 62.209 62.100 0.065 0.000 1.141 91 T CB -0.086 68.783 68.868 0.002 0.000 0.905 91 T HN 0.408 nan 8.240 nan 0.000 0.535 92 I N 4.735 125.014 120.570 -0.485 0.000 2.581 92 I HA 0.135 4.305 4.170 -0.000 0.000 0.285 92 I C 1.193 177.007 176.117 -0.505 0.000 1.129 92 I CA 0.174 60.894 61.300 -0.968 0.000 1.397 92 I CB -0.096 37.458 38.000 -0.744 0.000 1.399 92 I HN 0.698 nan 8.210 nan 0.000 0.537 93 T N 2.881 117.196 114.554 -0.400 0.000 2.906 93 T HA 0.329 4.679 4.350 -0.000 0.000 0.295 93 T C 0.505 175.167 174.700 -0.064 0.000 1.075 93 T CA -0.916 61.095 62.100 -0.148 0.000 1.005 93 T CB 1.805 70.651 68.868 -0.037 0.000 1.136 93 T HN 0.338 nan 8.240 nan 0.000 0.498 94 L N 2.617 123.825 121.223 -0.025 0.000 1.989 94 L HA -0.040 4.300 4.340 -0.000 0.000 0.211 94 L C 2.761 179.671 176.870 0.067 0.000 1.071 94 L CA 2.715 57.563 54.840 0.012 0.000 0.749 94 L CB -1.018 41.045 42.059 0.006 0.000 0.890 94 L HN 0.806 nan 8.230 nan 0.000 0.431 95 V N -2.454 117.525 119.914 0.109 0.000 2.407 95 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 95 V C 2.570 178.806 176.094 0.237 0.000 1.055 95 V CA 1.914 64.340 62.300 0.210 0.000 1.049 95 V CB -1.033 30.955 31.823 0.274 0.000 0.662 95 V HN 0.473 nan 8.190 nan 0.000 0.455 96 R N -0.138 120.463 120.500 0.168 0.000 2.073 96 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 96 R C 2.519 178.873 176.300 0.091 0.000 1.120 96 R CA 1.319 57.443 56.100 0.040 0.000 0.967 96 R CB -0.390 30.046 30.300 0.228 0.000 0.862 96 R HN 0.502 nan 8.270 nan 0.000 0.436 97 E N 1.025 121.346 120.200 0.202 0.000 2.209 97 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 97 E C 1.502 178.138 176.600 0.059 0.000 0.993 97 E CA 1.197 57.706 56.400 0.181 0.000 0.819 97 E CB 0.068 29.841 29.700 0.122 0.000 0.745 97 E HN 0.450 nan 8.360 nan 0.000 0.477 98 E N -0.194 120.031 120.200 0.043 0.000 2.347 98 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 98 E C 1.910 178.496 176.600 -0.023 0.000 1.008 98 E CA 0.994 57.411 56.400 0.028 0.000 0.852 98 E CB 0.329 30.072 29.700 0.071 0.000 0.783 98 E HN 0.191 nan 8.360 nan 0.000 0.505 99 V N -1.946 117.900 119.914 -0.114 0.000 3.562 99 V HA 0.286 4.406 4.120 -0.000 0.000 0.270 99 V C 0.615 176.543 176.094 -0.278 0.000 1.418 99 V CA -0.390 61.778 62.300 -0.220 0.000 1.033 99 V CB -0.183 31.411 31.823 -0.382 0.000 0.820 99 V HN 0.108 nan 8.190 nan 0.000 0.441 100 I N -2.476 117.934 120.570 -0.268 0.000 3.174 100 I HA 0.747 4.917 4.170 -0.000 0.000 0.313 100 I C -1.584 174.390 176.117 -0.238 0.000 1.155 100 I CA -0.809 60.306 61.300 -0.307 0.000 0.977 100 I CB 2.238 39.959 38.000 -0.464 0.000 1.248 100 I HN -0.180 nan 8.210 nan 0.000 0.453 101 D N 1.976 122.222 120.400 -0.257 0.000 2.193 101 D HA 0.579 5.219 4.640 -0.000 0.000 0.249 101 D C -1.255 174.874 176.300 -0.286 0.000 1.034 101 D CA 0.310 54.218 54.000 -0.153 0.000 0.902 101 D CB 1.792 42.537 40.800 -0.091 0.000 1.182 101 D HN 0.320 nan 8.370 nan 0.000 0.436 102 F N 0.204 120.140 119.950 -0.025 0.000 2.551 102 F HA 0.242 4.769 4.527 -0.000 0.000 0.316 102 F C 0.994 176.805 175.800 0.019 0.000 1.089 102 F CA -0.872 57.129 58.000 0.002 0.000 0.915 102 F CB 1.596 40.597 39.000 0.001 0.000 1.186 102 F HN 0.161 nan 8.300 nan 0.000 0.456 103 S N 2.210 118.055 115.700 0.241 0.000 2.617 103 S HA 0.335 4.805 4.470 -0.000 0.000 0.259 103 S C -0.041 174.662 174.600 0.172 0.000 1.301 103 S CA -1.017 57.288 58.200 0.174 0.000 0.984 103 S CB 0.517 63.820 63.200 0.171 0.000 0.954 103 S HN 0.412 nan 8.310 nan 0.000 0.572 104 K N 1.872 122.342 120.400 0.115 0.000 2.440 104 K HA 0.205 4.525 4.320 -0.000 0.000 0.270 104 K C -2.270 174.390 176.600 0.101 0.000 0.980 104 K CA -1.506 54.828 56.287 0.077 0.000 0.953 104 K CB -0.528 32.004 32.500 0.054 0.000 0.925 104 K HN 0.553 nan 8.250 nan 0.000 0.497 105 P HA -0.015 nan 4.420 nan 0.000 0.268 105 P C 0.098 177.418 177.300 0.033 0.000 1.205 105 P CA 0.096 63.169 63.100 -0.044 0.000 0.771 105 P CB 0.149 31.759 31.700 -0.149 0.000 0.858 106 F N 0.495 120.503 119.950 0.097 0.000 2.695 106 F HA 0.538 5.065 4.527 -0.000 0.000 0.303 106 F C 0.473 176.346 175.800 0.122 0.000 1.091 106 F CA -0.483 57.590 58.000 0.122 0.000 1.300 106 F CB 0.286 39.395 39.000 0.182 0.000 1.071 106 F HN 0.111 nan 8.300 nan 0.000 0.578 107 M N 1.478 120.867 119.600 -0.351 0.000 2.373 107 M HA 0.403 4.883 4.480 -0.000 0.000 0.290 107 M C -1.311 174.729 176.300 -0.432 0.000 1.143 107 M CA -0.540 54.590 55.300 -0.283 0.000 0.949 107 M CB 1.966 34.443 32.600 -0.205 0.000 1.756 107 M HN 0.112 nan 8.290 nan 0.000 0.494 108 S N 5.180 120.684 115.700 -0.328 0.000 2.617 108 S HA 0.943 5.413 4.470 -0.000 0.000 0.283 108 S C -0.779 173.581 174.600 -0.399 0.000 1.189 108 S CA -0.696 57.296 58.200 -0.346 0.000 1.036 108 S CB 1.783 64.852 63.200 -0.219 0.000 1.014 108 S HN 0.858 nan 8.310 nan 0.000 0.522 109 L N -1.976 119.004 121.223 -0.405 0.000 2.940 109 L HA 0.978 5.318 4.340 -0.000 0.000 0.270 109 L C -0.541 176.156 176.870 -0.288 0.000 1.030 109 L CA -0.546 54.087 54.840 -0.345 0.000 0.928 109 L CB 0.902 42.688 42.059 -0.454 0.000 1.506 109 L HN 1.034 nan 8.230 nan 0.000 0.405 110 G N 0.241 108.902 108.800 -0.231 0.000 2.660 110 G HA2 0.652 4.612 3.960 -0.000 0.000 0.294 110 G HA3 0.652 4.612 3.960 -0.000 0.000 0.294 110 G C -0.993 173.759 174.900 -0.247 0.000 1.369 110 G CA -0.862 44.088 45.100 -0.249 0.000 0.912 110 G HN 0.672 nan 8.290 nan 0.000 0.479 111 I N 1.505 121.863 120.570 -0.353 0.000 2.752 111 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 111 I C 0.910 176.891 176.117 -0.228 0.000 1.188 111 I CA 0.576 61.672 61.300 -0.340 0.000 1.427 111 I CB 1.008 38.648 38.000 -0.600 0.000 1.365 111 I HN 0.620 nan 8.210 nan 0.000 0.585 112 S N 5.989 121.606 115.700 -0.138 0.000 2.671 112 S HA 0.697 5.167 4.470 -0.000 0.000 0.277 112 S C -0.867 173.704 174.600 -0.049 0.000 1.165 112 S CA -0.996 57.160 58.200 -0.073 0.000 0.822 112 S CB 1.602 64.777 63.200 -0.041 0.000 1.150 112 S HN 0.394 nan 8.310 nan 0.000 0.479 113 I N 1.521 122.078 120.570 -0.021 0.000 2.378 113 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 113 I C -0.373 175.752 176.117 0.014 0.000 0.992 113 I CA -0.519 60.770 61.300 -0.019 0.000 1.154 113 I CB 1.760 39.745 38.000 -0.025 0.000 1.315 113 I HN 0.683 nan 8.210 nan 0.000 0.448 114 M N 8.562 128.186 119.600 0.040 0.000 2.205 114 M HA 0.631 5.111 4.480 -0.000 0.000 0.344 114 M C -1.085 175.266 176.300 0.085 0.000 1.085 114 M CA -0.493 54.863 55.300 0.093 0.000 1.001 114 M CB 1.262 33.970 32.600 0.180 0.000 1.626 114 M HN 0.624 nan 8.290 nan 0.000 0.442 115 I N 1.098 121.710 120.570 0.070 0.000 2.846 115 I HA 0.637 4.807 4.170 -0.000 0.000 0.307 115 I C -0.951 175.209 176.117 0.071 0.000 1.053 115 I CA -1.225 60.112 61.300 0.062 0.000 1.050 115 I CB 1.777 39.798 38.000 0.035 0.000 1.239 115 I HN 0.627 nan 8.210 nan 0.000 0.439 116 K N 3.300 123.743 120.400 0.073 0.000 2.368 116 K HA 0.205 4.525 4.320 -0.000 0.000 0.282 116 K C -0.416 176.212 176.600 0.046 0.000 1.035 116 K CA 0.021 56.345 56.287 0.063 0.000 0.973 116 K CB 0.597 33.137 32.500 0.066 0.000 0.957 116 K HN 0.577 nan 8.250 nan 0.000 0.474 117 K N 2.455 122.879 120.400 0.040 0.000 2.524 117 K HA 0.022 4.342 4.320 -0.000 0.000 0.279 117 K C 0.861 177.477 176.600 0.028 0.000 0.993 117 K CA 1.251 57.558 56.287 0.032 0.000 1.030 117 K CB 0.161 32.678 32.500 0.029 0.000 0.891 117 K HN 0.924 nan 8.250 nan 0.000 0.488 118 G N 2.003 110.817 108.800 0.023 0.000 2.217 118 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.246 118 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.246 118 G C 0.277 175.188 174.900 0.019 0.000 0.990 118 G CA 0.186 45.298 45.100 0.020 0.000 0.627 118 G HN 0.599 nan 8.290 nan 0.000 0.522 119 T N 3.948 118.515 114.554 0.023 0.000 2.908 119 T HA 0.415 4.765 4.350 -0.000 0.000 0.301 119 T C -1.518 173.189 174.700 0.011 0.000 1.019 119 T CA 0.500 62.613 62.100 0.021 0.000 1.152 119 T CB 1.384 70.267 68.868 0.025 0.000 0.966 119 T HN 0.238 nan 8.240 nan 0.000 0.540 120 P HA 0.332 nan 4.420 nan 0.000 0.225 120 P C -0.946 176.350 177.300 -0.007 0.000 1.813 120 P CA -0.099 63.002 63.100 0.002 0.000 1.013 120 P CB -0.226 31.475 31.700 0.002 0.000 1.961 121 I N 2.055 122.619 120.570 -0.009 0.000 2.644 121 I HA 0.143 4.313 4.170 -0.000 0.000 0.291 121 I C 0.875 176.982 176.117 -0.017 0.000 1.180 121 I CA -0.596 60.690 61.300 -0.023 0.000 1.040 121 I CB 2.606 40.583 38.000 -0.038 0.000 1.255 121 I HN 0.196 nan 8.210 nan 0.000 0.422 122 E N 3.402 123.592 120.200 -0.018 0.000 2.715 122 E HA 0.271 4.621 4.350 -0.000 0.000 0.224 122 E C -0.301 176.294 176.600 -0.008 0.000 0.962 122 E CA -0.193 56.202 56.400 -0.009 0.000 1.145 122 E CB 0.931 30.629 29.700 -0.004 0.000 1.083 122 E HN 0.502 nan 8.360 nan 0.000 0.506 123 S N -1.186 114.504 115.700 -0.017 0.000 2.611 123 S HA 0.635 5.105 4.470 -0.000 0.000 0.268 123 S C 0.763 175.356 174.600 -0.012 0.000 1.156 123 S CA -0.417 57.782 58.200 -0.002 0.000 0.817 123 S CB 1.073 64.275 63.200 0.004 0.000 1.122 123 S HN 0.089 nan 8.310 nan 0.000 0.466 124 A N 0.921 123.769 122.820 0.046 0.000 1.902 124 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 124 A C 1.992 179.589 177.584 0.022 0.000 1.181 124 A CA 1.670 53.756 52.037 0.082 0.000 0.623 124 A CB -1.144 18.060 19.000 0.340 0.000 0.818 124 A HN 0.866 nan 8.150 nan 0.000 0.443 125 E N 0.318 120.528 120.200 0.017 0.000 2.068 125 E HA -0.272 4.078 4.350 -0.000 0.000 0.207 125 E C 1.664 178.244 176.600 -0.034 0.000 1.032 125 E CA 1.966 58.356 56.400 -0.016 0.000 0.839 125 E CB -0.423 29.265 29.700 -0.020 0.000 0.758 125 E HN 0.574 nan 8.360 nan 0.000 0.457 126 D N 0.431 120.807 120.400 -0.041 0.000 2.116 126 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 126 D C 2.255 178.503 176.300 -0.087 0.000 0.998 126 D CA 0.719 54.688 54.000 -0.052 0.000 0.836 126 D CB -0.526 40.246 40.800 -0.046 0.000 0.951 126 D HN 0.182 nan 8.370 nan 0.000 0.449 127 L N 0.973 122.100 121.223 -0.160 0.000 2.013 127 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 127 L C 2.552 179.302 176.870 -0.200 0.000 1.073 127 L CA 1.691 56.340 54.840 -0.318 0.000 0.753 127 L CB -0.599 41.029 42.059 -0.718 0.000 0.890 127 L HN 0.115 nan 8.230 nan 0.000 0.432 128 S N -0.941 114.692 115.700 -0.112 0.000 2.447 128 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 128 S C 1.688 176.292 174.600 0.007 0.000 1.006 128 S CA 0.761 58.969 58.200 0.014 0.000 0.957 128 S CB -0.199 63.037 63.200 0.060 0.000 0.773 128 S HN 0.345 nan 8.310 nan 0.000 0.507 129 K N 0.953 121.341 120.400 -0.019 0.000 2.387 129 K HA 0.193 4.513 4.320 -0.000 0.000 0.198 129 K C 0.235 176.822 176.600 -0.022 0.000 1.022 129 K CA -0.078 56.200 56.287 -0.015 0.000 1.128 129 K CB 0.345 32.836 32.500 -0.016 0.000 0.853 129 K HN 0.704 nan 8.250 nan 0.000 0.523 130 Q N -2.084 117.697 119.800 -0.032 0.000 2.553 130 Q HA 0.323 4.663 4.340 -0.000 0.000 0.293 130 Q C 0.234 176.191 176.000 -0.072 0.000 1.038 130 Q CA -0.876 54.905 55.803 -0.037 0.000 0.777 130 Q CB 1.253 29.975 28.738 -0.027 0.000 1.487 130 Q HN -0.035 nan 8.270 nan 0.000 0.426 131 T N -4.315 110.198 114.554 -0.069 0.000 3.041 131 T HA 0.164 4.514 4.350 -0.000 0.000 0.276 131 T C 0.997 175.662 174.700 -0.058 0.000 0.948 131 T CA 0.471 62.505 62.100 -0.110 0.000 0.885 131 T CB 0.125 68.948 68.868 -0.075 0.000 1.175 131 T HN 0.533 nan 8.240 nan 0.000 0.529 132 E N 2.086 122.271 120.200 -0.024 0.000 2.072 132 E HA 0.095 4.445 4.350 -0.000 0.000 0.191 132 E C 0.225 176.837 176.600 0.021 0.000 0.985 132 E CA 0.830 57.231 56.400 0.001 0.000 0.801 132 E CB -0.366 29.337 29.700 0.005 0.000 0.750 132 E HN 0.715 nan 8.360 nan 0.000 0.452 133 I N 1.602 122.188 120.570 0.027 0.000 2.297 133 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 133 I C 0.108 176.288 176.117 0.105 0.000 1.033 133 I CA -0.723 60.618 61.300 0.068 0.000 1.253 133 I CB 1.249 39.283 38.000 0.057 0.000 1.396 133 I HN 0.092 nan 8.210 nan 0.000 0.476 134 A N 7.147 130.040 122.820 0.122 0.000 2.366 134 A HA 0.651 4.971 4.320 -0.000 0.000 0.249 134 A C -0.792 176.850 177.584 0.095 0.000 1.084 134 A CA 0.101 52.213 52.037 0.124 0.000 0.794 134 A CB 0.327 19.468 19.000 0.235 0.000 1.034 134 A HN 0.728 nan 8.150 nan 0.000 0.491 135 Y N -2.466 117.853 120.300 0.032 0.000 2.558 135 Y HA 0.706 5.256 4.550 0.000 0.000 0.333 135 Y C -0.049 175.799 175.900 -0.087 0.000 1.125 135 Y CA -0.493 57.440 58.100 -0.278 0.000 1.039 135 Y CB 0.629 38.962 38.460 -0.211 0.000 1.331 135 Y HN 1.148 nan 8.280 nan 0.000 0.456 136 G N 0.055 108.879 108.800 0.039 0.000 2.706 136 G HA2 0.660 4.620 3.960 -0.000 0.000 0.307 136 G HA3 0.660 4.620 3.960 -0.000 0.000 0.307 136 G C -1.280 173.801 174.900 0.302 0.000 1.307 136 G CA -0.386 44.771 45.100 0.094 0.000 0.790 136 G HN 1.252 nan 8.290 nan 0.000 0.503 137 T N -2.614 112.220 114.554 0.466 0.000 2.804 137 T HA 0.659 5.009 4.350 -0.000 0.000 0.290 137 T C -0.828 174.246 174.700 0.623 0.000 1.099 137 T CA -0.605 61.770 62.100 0.458 0.000 1.011 137 T CB 1.542 70.649 68.868 0.398 0.000 1.291 137 T HN 0.990 nan 8.240 nan 0.000 0.523 138 L N 1.620 123.116 121.223 0.454 0.000 2.439 138 L HA 0.427 4.767 4.340 -0.000 0.000 0.269 138 L C -0.126 176.916 176.870 0.287 0.000 1.179 138 L CA 0.193 55.271 54.840 0.396 0.000 0.828 138 L CB 0.073 42.315 42.059 0.305 0.000 1.106 138 L HN 0.652 nan 8.230 nan 0.000 0.467 139 D N 2.022 122.562 120.400 0.233 0.000 2.339 139 D HA 0.195 4.835 4.640 -0.000 0.000 0.245 139 D C 0.457 176.829 176.300 0.121 0.000 1.115 139 D CA 0.532 54.601 54.000 0.115 0.000 0.917 139 D CB 1.241 42.099 40.800 0.097 0.000 1.192 139 D HN 0.695 nan 8.370 nan 0.000 0.428 140 S N -0.632 115.111 115.700 0.071 0.000 3.635 140 S HA -0.098 4.372 4.470 -0.000 0.000 0.328 140 S C 0.401 175.094 174.600 0.155 0.000 1.135 140 S CA 0.758 59.020 58.200 0.103 0.000 0.942 140 S CB -1.297 61.976 63.200 0.121 0.000 0.930 140 S HN 0.771 nan 8.310 nan 0.000 0.512 141 G N 0.511 109.381 108.800 0.117 0.000 3.022 141 G HA2 0.643 4.603 3.960 -0.000 0.000 0.284 141 G HA3 0.643 4.603 3.960 -0.000 0.000 0.284 141 G C 0.561 175.488 174.900 0.046 0.000 1.375 141 G CA 0.137 45.287 45.100 0.083 0.000 0.902 141 G HN 0.674 nan 8.290 nan 0.000 0.538 142 S N -1.424 114.272 115.700 -0.006 0.000 2.461 142 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 142 S C 1.935 176.541 174.600 0.010 0.000 1.005 142 S CA 1.897 60.097 58.200 -0.001 0.000 0.942 142 S CB -0.277 62.900 63.200 -0.037 0.000 0.776 142 S HN 0.432 nan 8.310 nan 0.000 0.514 143 T N 2.210 116.773 114.554 0.014 0.000 2.812 143 T HA 0.024 4.374 4.350 -0.000 0.000 0.264 143 T C 1.724 176.587 174.700 0.272 0.000 1.042 143 T CA 1.419 63.570 62.100 0.085 0.000 1.140 143 T CB -0.249 68.662 68.868 0.073 0.000 0.870 143 T HN 0.506 nan 8.240 nan 0.000 0.445 144 K N 0.864 121.394 120.400 0.217 0.000 2.026 144 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 144 K C 2.362 178.975 176.600 0.021 0.000 1.048 144 K CA 1.563 57.981 56.287 0.218 0.000 0.929 144 K CB -0.067 32.494 32.500 0.102 0.000 0.713 144 K HN 0.145 nan 8.250 nan 0.000 0.439 145 E N 0.135 120.320 120.200 -0.024 0.000 2.153 145 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 145 E C 1.633 178.142 176.600 -0.152 0.000 0.988 145 E CA 1.215 57.541 56.400 -0.123 0.000 0.811 145 E CB -0.352 29.317 29.700 -0.053 0.000 0.746 145 E HN 0.387 nan 8.360 nan 0.000 0.466 146 F N -0.352 119.467 119.950 -0.218 0.000 2.095 146 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 146 F C 1.599 177.146 175.800 -0.422 0.000 1.104 146 F CA 1.622 59.416 58.000 -0.344 0.000 1.232 146 F CB -0.359 38.362 39.000 -0.464 0.000 0.987 146 F HN 0.054 nan 8.300 nan 0.000 0.475 147 F N 0.469 120.327 119.950 -0.153 0.000 2.206 147 F HA -0.010 4.517 4.527 0.000 0.000 0.298 147 F C 2.691 178.100 175.800 -0.653 0.000 1.090 147 F CA 1.550 59.431 58.000 -0.199 0.000 1.323 147 F CB -0.849 38.304 39.000 0.254 0.000 1.028 147 F HN -0.132 nan 8.300 nan 0.000 0.492 148 R N 0.285 120.171 120.500 -1.024 0.000 2.105 148 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 148 R C 1.847 177.703 176.300 -0.740 0.000 1.135 148 R CA 1.249 56.372 56.100 -1.628 0.000 0.967 148 R CB 0.027 29.561 30.300 -1.276 0.000 0.861 148 R HN 0.028 nan 8.270 nan 0.000 0.442 149 R N 0.060 120.259 120.500 -0.502 0.000 2.290 149 R HA 0.148 4.488 4.340 -0.000 0.000 0.197 149 R C 0.567 176.686 176.300 -0.302 0.000 0.913 149 R CA 0.106 56.010 56.100 -0.326 0.000 1.040 149 R CB -0.054 30.090 30.300 -0.260 0.000 0.992 149 R HN 0.027 nan 8.270 nan 0.000 0.500 150 S N 1.091 116.551 115.700 -0.399 0.000 2.549 150 S HA 0.086 4.556 4.470 -0.000 0.000 0.283 150 S C 0.793 175.317 174.600 -0.128 0.000 1.320 150 S CA -0.008 57.984 58.200 -0.346 0.000 1.058 150 S CB 0.684 63.602 63.200 -0.470 0.000 0.882 150 S HN 0.130 nan 8.310 nan 0.000 0.498 151 K N 3.602 123.949 120.400 -0.088 0.000 2.373 151 K HA 0.285 4.605 4.320 -0.000 0.000 0.202 151 K C -0.205 176.384 176.600 -0.018 0.000 1.025 151 K CA -0.012 56.256 56.287 -0.033 0.000 1.115 151 K CB 0.200 32.679 32.500 -0.034 0.000 0.858 151 K HN 0.599 nan 8.250 nan 0.000 0.525 152 I N 1.365 121.927 120.570 -0.014 0.000 2.496 152 I HA -0.009 4.161 4.170 -0.000 0.000 0.285 152 I C 1.607 177.678 176.117 -0.075 0.000 1.080 152 I CA -0.301 60.963 61.300 -0.059 0.000 1.404 152 I CB 1.373 39.319 38.000 -0.090 0.000 1.403 152 I HN 0.103 nan 8.210 nan 0.000 0.539 153 A N 6.288 129.052 122.820 -0.093 0.000 1.859 153 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 153 A C 2.264 179.830 177.584 -0.030 0.000 1.198 153 A CA 2.283 54.294 52.037 -0.044 0.000 0.629 153 A CB -0.812 18.159 19.000 -0.048 0.000 0.830 153 A HN 0.687 nan 8.150 nan 0.000 0.446 154 V N -0.983 118.839 119.914 -0.153 0.000 2.332 154 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 154 V C 2.257 178.434 176.094 0.138 0.000 1.055 154 V CA 2.598 64.841 62.300 -0.096 0.000 1.038 154 V CB -0.770 30.894 31.823 -0.266 0.000 0.651 154 V HN 0.489 nan 8.190 nan 0.000 0.450 155 F N 0.707 120.778 119.950 0.202 0.000 2.206 155 F HA -0.008 4.519 4.527 -0.000 0.000 0.298 155 F C 2.435 178.451 175.800 0.361 0.000 1.090 155 F CA 1.248 59.450 58.000 0.336 0.000 1.323 155 F CB -1.245 37.816 39.000 0.103 0.000 1.028 155 F HN 0.320 nan 8.300 nan 0.000 0.492 156 D N 0.686 121.303 120.400 0.362 0.000 2.117 156 D HA -0.215 4.425 4.640 -0.000 0.000 0.197 156 D C 2.170 178.681 176.300 0.351 0.000 0.987 156 D CA 1.123 55.315 54.000 0.321 0.000 0.829 156 D CB 0.012 40.922 40.800 0.182 0.000 0.961 156 D HN 0.278 nan 8.370 nan 0.000 0.460 157 K N -0.240 120.326 120.400 0.276 0.000 2.097 157 K HA -0.088 4.231 4.320 -0.000 0.000 0.205 157 K C 2.455 179.248 176.600 0.321 0.000 1.050 157 K CA 0.706 57.136 56.287 0.239 0.000 0.938 157 K CB 0.047 32.644 32.500 0.162 0.000 0.718 157 K HN 0.155 nan 8.250 nan 0.000 0.442 158 M N -0.405 119.449 119.600 0.423 0.000 2.132 158 M HA -0.192 4.288 4.480 -0.000 0.000 0.263 158 M C 2.058 178.642 176.300 0.474 0.000 1.065 158 M CA 1.485 57.092 55.300 0.512 0.000 1.122 158 M CB -0.430 32.474 32.600 0.507 0.000 1.365 158 M HN 0.408 nan 8.290 nan 0.000 0.411 159 W N 1.312 122.798 121.300 0.311 0.000 2.381 159 W HA -0.177 4.483 4.660 0.000 0.000 0.301 159 W C 1.661 178.278 176.519 0.165 0.000 1.205 159 W CA 1.797 59.288 57.345 0.244 0.000 1.285 159 W CB -0.361 29.273 29.460 0.289 0.000 1.133 159 W HN 0.168 nan 8.180 nan 0.000 0.521 160 T N 0.565 115.166 114.554 0.079 0.000 2.720 160 T HA -0.330 4.020 4.350 -0.000 0.000 0.268 160 T C 1.359 175.980 174.700 -0.133 0.000 1.037 160 T CA 2.137 64.188 62.100 -0.082 0.000 1.144 160 T CB -1.006 67.907 68.868 0.075 0.000 0.864 160 T HN 0.400 nan 8.240 nan 0.000 0.444 161 Y N 1.459 121.693 120.300 -0.109 0.000 2.163 161 Y HA -0.047 4.503 4.550 -0.000 0.000 0.288 161 Y C 2.303 178.027 175.900 -0.292 0.000 1.136 161 Y CA 1.198 59.197 58.100 -0.169 0.000 1.147 161 Y CB -0.486 37.896 38.460 -0.130 0.000 0.987 161 Y HN 0.094 nan 8.280 nan 0.000 0.509 162 M N 0.809 119.996 119.600 -0.688 0.000 2.117 162 M HA -0.201 4.279 4.480 -0.000 0.000 0.262 162 M C 2.321 178.176 176.300 -0.741 0.000 1.065 162 M CA 2.288 57.045 55.300 -0.904 0.000 1.114 162 M CB -0.392 31.981 32.600 -0.378 0.000 1.361 162 M HN 0.367 nan 8.290 nan 0.000 0.408 163 R N -0.058 120.015 120.500 -0.712 0.000 2.237 163 R HA -0.047 4.293 4.340 -0.000 0.000 0.219 163 R C 1.461 177.554 176.300 -0.345 0.000 1.080 163 R CA 1.684 57.424 56.100 -0.600 0.000 0.995 163 R CB -0.557 29.022 30.300 -1.203 0.000 0.875 163 R HN 0.386 nan 8.270 nan 0.000 0.462 164 S N -0.719 114.741 115.700 -0.401 0.000 2.603 164 S HA 0.424 4.894 4.470 -0.000 0.000 0.232 164 S C 0.667 175.094 174.600 -0.289 0.000 1.016 164 S CA -0.330 57.709 58.200 -0.269 0.000 0.976 164 S CB 0.697 63.774 63.200 -0.205 0.000 0.921 164 S HN 0.413 nan 8.310 nan 0.000 0.516 165 A N 1.442 123.981 122.820 -0.469 0.000 2.425 165 A HA 0.590 4.910 4.320 -0.000 0.000 0.242 165 A C 0.109 177.540 177.584 -0.255 0.000 1.077 165 A CA -0.073 51.695 52.037 -0.448 0.000 0.781 165 A CB 0.205 18.730 19.000 -0.792 0.000 1.020 165 A HN 0.565 nan 8.150 nan 0.000 0.494 166 E N 1.123 121.228 120.200 -0.158 0.000 2.290 166 E HA 0.434 4.784 4.350 -0.000 0.000 0.274 166 E C -2.288 174.272 176.600 -0.067 0.000 0.889 166 E CA -1.440 54.900 56.400 -0.100 0.000 0.760 166 E CB 1.450 31.107 29.700 -0.072 0.000 1.206 166 E HN 0.766 nan 8.360 nan 0.000 0.419 167 P HA 0.039 nan 4.420 nan 0.000 0.274 167 P C -0.133 177.106 177.300 -0.103 0.000 1.260 167 P CA -0.536 62.523 63.100 -0.068 0.000 0.793 167 P CB 0.601 32.267 31.700 -0.057 0.000 1.048 168 S N -0.623 115.026 115.700 -0.084 0.000 2.563 168 S HA 0.016 4.486 4.470 -0.000 0.000 0.294 168 S C 1.190 175.688 174.600 -0.169 0.000 1.279 168 S CA -0.264 57.875 58.200 -0.103 0.000 1.069 168 S CB -0.243 62.972 63.200 0.026 0.000 0.828 168 S HN 0.339 nan 8.310 nan 0.000 0.497 169 V N 3.575 123.269 119.914 -0.367 0.000 3.649 169 V HA 0.397 4.517 4.120 -0.000 0.000 0.275 169 V C 0.184 176.149 176.094 -0.214 0.000 1.281 169 V CA -0.045 62.089 62.300 -0.277 0.000 1.143 169 V CB -1.147 30.446 31.823 -0.383 0.000 0.892 169 V HN 0.618 nan 8.190 nan 0.000 0.441 170 F N 1.708 121.714 119.950 0.094 0.000 2.375 170 F HA 0.696 5.223 4.527 -0.000 0.000 0.333 170 F C 0.308 176.174 175.800 0.110 0.000 1.104 170 F CA -0.855 57.234 58.000 0.148 0.000 1.149 170 F CB 1.470 40.542 39.000 0.121 0.000 1.190 170 F HN 0.029 nan 8.300 nan 0.000 0.533 171 V N 0.575 120.698 119.914 0.348 0.000 2.960 171 V HA 0.617 4.737 4.120 -0.000 0.000 0.315 171 V C 0.599 176.807 176.094 0.191 0.000 1.087 171 V CA -1.049 61.360 62.300 0.182 0.000 0.982 171 V CB 2.157 34.021 31.823 0.069 0.000 1.039 171 V HN 0.714 nan 8.190 nan 0.000 0.437 172 R N 1.026 121.599 120.500 0.121 0.000 2.161 172 R HA 0.185 4.525 4.340 -0.000 0.000 0.213 172 R C 0.857 177.234 176.300 0.129 0.000 1.055 172 R CA 1.280 57.450 56.100 0.116 0.000 0.996 172 R CB -0.164 30.180 30.300 0.074 0.000 0.901 172 R HN 1.029 nan 8.270 nan 0.000 0.456 173 T N -4.502 110.122 114.554 0.118 0.000 2.883 173 T HA 0.259 4.609 4.350 -0.000 0.000 0.301 173 T C 0.896 175.682 174.700 0.143 0.000 1.158 173 T CA -0.651 61.529 62.100 0.133 0.000 1.007 173 T CB 2.071 70.988 68.868 0.082 0.000 1.186 173 T HN -0.143 nan 8.240 nan 0.000 0.499 174 T N 1.429 116.105 114.554 0.202 0.000 2.720 174 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 174 T C 2.380 177.140 174.700 0.101 0.000 1.037 174 T CA 1.811 64.052 62.100 0.235 0.000 1.144 174 T CB -0.814 68.225 68.868 0.284 0.000 0.864 174 T HN 0.875 nan 8.240 nan 0.000 0.444 175 A N 1.317 124.185 122.820 0.081 0.000 1.940 175 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 175 A C 2.223 179.795 177.584 -0.021 0.000 1.176 175 A CA 1.982 54.044 52.037 0.041 0.000 0.631 175 A CB -0.604 18.422 19.000 0.044 0.000 0.814 175 A HN 0.659 nan 8.150 nan 0.000 0.446 176 E N -0.451 119.725 120.200 -0.039 0.000 2.072 176 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 176 E C 2.069 178.549 176.600 -0.200 0.000 0.985 176 E CA 1.013 57.361 56.400 -0.087 0.000 0.801 176 E CB -0.461 29.207 29.700 -0.054 0.000 0.750 176 E HN 0.486 nan 8.360 nan 0.000 0.452 177 G N 0.830 109.420 108.800 -0.350 0.000 2.446 177 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 177 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 177 G C 1.668 176.306 174.900 -0.437 0.000 1.168 177 G CA 1.051 45.667 45.100 -0.807 0.000 0.771 177 G HN 0.238 nan 8.290 nan 0.000 0.551 178 V N 1.646 121.432 119.914 -0.214 0.000 2.287 178 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 178 V C 3.361 179.446 176.094 -0.015 0.000 1.053 178 V CA 2.163 64.451 62.300 -0.020 0.000 1.027 178 V CB -0.979 30.871 31.823 0.045 0.000 0.646 178 V HN 0.492 nan 8.190 nan 0.000 0.447 179 A N -0.114 122.678 122.820 -0.046 0.000 1.908 179 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 179 A C 2.387 179.939 177.584 -0.054 0.000 1.181 179 A CA 2.250 54.264 52.037 -0.039 0.000 0.627 179 A CB -0.596 18.376 19.000 -0.046 0.000 0.818 179 A HN 0.506 nan 8.150 nan 0.000 0.445 180 R N -0.492 119.937 120.500 -0.119 0.000 2.081 180 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 180 R C 1.932 178.228 176.300 -0.007 0.000 1.131 180 R CA 1.721 57.708 56.100 -0.189 0.000 0.960 180 R CB -0.440 29.558 30.300 -0.503 0.000 0.856 180 R HN 0.298 nan 8.270 nan 0.000 0.436 181 V N 0.962 120.967 119.914 0.152 0.000 2.287 181 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 181 V C 2.363 178.531 176.094 0.123 0.000 1.053 181 V CA 2.083 64.528 62.300 0.242 0.000 1.027 181 V CB -0.519 31.439 31.823 0.225 0.000 0.646 181 V HN 0.385 nan 8.190 nan 0.000 0.447 182 R N -0.168 120.373 120.500 0.069 0.000 2.148 182 R HA -0.072 4.268 4.340 -0.000 0.000 0.227 182 R C 2.117 178.437 176.300 0.033 0.000 1.103 182 R CA 1.022 57.150 56.100 0.046 0.000 0.983 182 R CB -0.140 30.177 30.300 0.029 0.000 0.874 182 R HN 0.491 nan 8.270 nan 0.000 0.451 183 K N -0.641 119.771 120.400 0.021 0.000 2.367 183 K HA 0.151 4.471 4.320 -0.000 0.000 0.194 183 K C 0.972 177.581 176.600 0.016 0.000 1.027 183 K CA 0.166 56.458 56.287 0.008 0.000 1.075 183 K CB 0.835 33.326 32.500 -0.015 0.000 0.845 183 K HN -0.072 nan 8.250 nan 0.000 0.529 184 S N 1.221 116.945 115.700 0.039 0.000 2.634 184 S HA 0.083 4.553 4.470 -0.000 0.000 0.221 184 S C -0.080 174.557 174.600 0.062 0.000 0.952 184 S CA 0.034 58.267 58.200 0.054 0.000 0.930 184 S CB -0.032 63.231 63.200 0.104 0.000 0.780 184 S HN 0.225 nan 8.310 nan 0.000 0.498 185 K N 0.243 120.673 120.400 0.050 0.000 3.020 185 K HA -0.244 4.076 4.320 -0.000 0.000 0.266 185 K C 0.869 177.499 176.600 0.051 0.000 1.067 185 K CA 0.410 56.722 56.287 0.042 0.000 0.780 185 K CB -2.266 30.253 32.500 0.032 0.000 1.220 185 K HN 0.642 nan 8.250 nan 0.000 0.483 186 G N -0.031 108.810 108.800 0.068 0.000 2.176 186 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.232 186 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.232 186 G C 0.499 175.448 174.900 0.081 0.000 0.986 186 G CA 0.358 45.498 45.100 0.068 0.000 0.643 186 G HN 0.184 nan 8.290 nan 0.000 0.522 187 K N -0.525 119.936 120.400 0.100 0.000 2.417 187 K HA 0.316 4.636 4.320 -0.000 0.000 0.196 187 K C -0.186 176.536 176.600 0.203 0.000 1.023 187 K CA -0.146 56.210 56.287 0.115 0.000 1.122 187 K CB 0.221 32.775 32.500 0.090 0.000 0.850 187 K HN 0.579 nan 8.250 nan 0.000 0.521 188 Y N 0.105 120.443 120.300 0.064 0.000 2.433 188 Y HA 0.482 5.032 4.550 -0.000 0.000 0.337 188 Y C -1.436 174.537 175.900 0.121 0.000 1.026 188 Y CA -1.248 56.907 58.100 0.092 0.000 1.037 188 Y CB 1.610 40.106 38.460 0.061 0.000 1.245 188 Y HN -0.011 nan 8.280 nan 0.000 0.443 189 A N 4.853 127.452 122.820 -0.368 0.000 2.355 189 A HA 0.661 4.981 4.320 -0.000 0.000 0.324 189 A C -2.433 174.924 177.584 -0.379 0.000 1.117 189 A CA -0.573 51.333 52.037 -0.220 0.000 0.785 189 A CB 0.933 19.871 19.000 -0.104 0.000 1.254 189 A HN 0.689 nan 8.150 nan 0.000 0.453 190 Y N 1.609 121.785 120.300 -0.206 0.000 2.364 190 Y HA 0.614 5.164 4.550 -0.000 0.000 0.340 190 Y C -1.092 174.815 175.900 0.012 0.000 0.975 190 Y CA -1.271 56.786 58.100 -0.073 0.000 1.089 190 Y CB 1.442 39.989 38.460 0.145 0.000 1.192 190 Y HN 0.548 nan 8.280 nan 0.000 0.454 191 L N 8.096 129.110 121.223 -0.349 0.000 2.255 191 L HA 0.558 4.898 4.340 -0.000 0.000 0.289 191 L C -0.603 175.949 176.870 -0.529 0.000 1.046 191 L CA -0.295 54.374 54.840 -0.285 0.000 0.816 191 L CB 0.457 42.479 42.059 -0.061 0.000 1.197 191 L HN 0.662 nan 8.230 nan 0.000 0.427 192 L N -0.220 120.785 121.223 -0.363 0.000 2.502 192 L HA 0.648 4.988 4.340 -0.000 0.000 0.253 192 L C -0.866 175.937 176.870 -0.112 0.000 1.070 192 L CA -1.118 53.554 54.840 -0.280 0.000 0.871 192 L CB 1.821 43.720 42.059 -0.266 0.000 1.487 192 L HN 0.312 nan 8.230 nan 0.000 0.408 193 E N 0.573 120.744 120.200 -0.047 0.000 2.373 193 E HA 0.098 4.448 4.350 -0.000 0.000 0.267 193 E C 0.842 177.470 176.600 0.047 0.000 1.032 193 E CA 0.406 56.792 56.400 -0.023 0.000 0.889 193 E CB 1.339 31.054 29.700 0.024 0.000 0.984 193 E HN 0.748 nan 8.360 nan 0.000 0.425 194 S N 1.675 117.377 115.700 0.004 0.000 2.383 194 S HA -0.256 4.214 4.470 -0.000 0.000 0.229 194 S C 1.970 176.662 174.600 0.155 0.000 1.030 194 S CA 1.770 59.999 58.200 0.048 0.000 1.002 194 S CB -0.836 62.356 63.200 -0.013 0.000 0.829 194 S HN 0.733 nan 8.310 nan 0.000 0.467 195 T N 0.980 115.642 114.554 0.181 0.000 2.652 195 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 195 T C 1.764 176.830 174.700 0.610 0.000 1.039 195 T CA 1.725 64.055 62.100 0.383 0.000 1.153 195 T CB -0.663 68.472 68.868 0.445 0.000 0.863 195 T HN 0.298 nan 8.240 nan 0.000 0.428 196 M N 1.872 121.749 119.600 0.463 0.000 2.132 196 M HA 0.062 4.541 4.480 -0.000 0.000 0.263 196 M C 2.395 178.902 176.300 0.346 0.000 1.065 196 M CA 1.140 56.682 55.300 0.404 0.000 1.122 196 M CB -0.910 31.888 32.600 0.330 0.000 1.365 196 M HN 0.204 nan 8.290 nan 0.000 0.411 197 N N 0.559 119.420 118.700 0.268 0.000 2.036 197 N HA -0.194 4.546 4.740 -0.000 0.000 0.195 197 N C 1.554 177.199 175.510 0.225 0.000 1.037 197 N CA 1.728 54.905 53.050 0.211 0.000 0.855 197 N CB -0.104 38.469 38.487 0.144 0.000 1.033 197 N HN 0.476 nan 8.380 nan 0.000 0.423 198 E N -1.363 119.012 120.200 0.291 0.000 2.150 198 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 198 E C 1.672 178.473 176.600 0.335 0.000 0.985 198 E CA 0.722 57.321 56.400 0.331 0.000 0.814 198 E CB -0.203 29.737 29.700 0.399 0.000 0.752 198 E HN 0.489 nan 8.360 nan 0.000 0.466 199 Y N 1.222 121.637 120.300 0.191 0.000 2.200 199 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 199 Y C 1.896 177.745 175.900 -0.084 0.000 1.137 199 Y CA 1.189 59.176 58.100 -0.187 0.000 1.163 199 Y CB -0.003 38.114 38.460 -0.571 0.000 0.988 199 Y HN -0.041 nan 8.280 nan 0.000 0.518 200 I N 0.812 121.336 120.570 -0.078 0.000 2.394 200 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 200 I C 2.348 178.400 176.117 -0.109 0.000 1.136 200 I CA 1.528 62.742 61.300 -0.142 0.000 1.425 200 I CB -1.349 36.689 38.000 0.064 0.000 1.079 200 I HN 0.404 nan 8.210 nan 0.000 0.425 201 E N 0.663 120.858 120.200 -0.008 0.000 2.204 201 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 201 E C 1.397 177.995 176.600 -0.003 0.000 0.990 201 E CA 0.848 57.264 56.400 0.027 0.000 0.821 201 E CB 0.246 30.001 29.700 0.092 0.000 0.750 201 E HN 0.458 nan 8.360 nan 0.000 0.477 202 Q N 0.281 120.044 119.800 -0.063 0.000 2.246 202 Q HA 0.108 4.448 4.340 -0.000 0.000 0.202 202 Q C -0.178 175.725 176.000 -0.161 0.000 0.883 202 Q CA 0.180 55.942 55.803 -0.067 0.000 0.952 202 Q CB 0.661 29.383 28.738 -0.027 0.000 1.078 202 Q HN 0.056 nan 8.270 nan 0.000 0.493 203 R N 0.932 121.306 120.500 -0.209 0.000 2.589 203 R HA 0.384 4.724 4.340 -0.000 0.000 0.293 203 R C -0.005 176.238 176.300 -0.095 0.000 0.963 203 R CA -0.659 55.320 56.100 -0.203 0.000 0.905 203 R CB 1.441 31.559 30.300 -0.303 0.000 1.144 203 R HN -0.017 nan 8.270 nan 0.000 0.459 204 K N 2.304 122.666 120.400 -0.062 0.000 2.485 204 K HA 0.033 4.353 4.320 -0.000 0.000 0.277 204 K C -1.592 174.994 176.600 -0.024 0.000 0.990 204 K CA -0.803 55.466 56.287 -0.030 0.000 0.994 204 K CB 0.340 32.830 32.500 -0.016 0.000 0.906 204 K HN 0.247 nan 8.250 nan 0.000 0.488 205 P HA 0.192 nan 4.420 nan 0.000 0.249 205 P C -0.933 176.367 177.300 0.000 0.000 1.583 205 P CA -0.250 62.849 63.100 -0.003 0.000 0.988 205 P CB -0.143 31.560 31.700 0.004 0.000 1.530 206 c N 0.315 118.911 118.600 -0.006 0.000 4.350 206 c HA -0.112 4.457 4.570 -0.000 0.000 0.302 206 c C 1.128 175.226 174.090 0.013 0.000 1.390 206 c CA 0.874 57.203 56.329 0.002 0.000 2.016 206 c CB -2.964 39.549 42.510 0.005 0.000 1.271 206 c HN 0.514 nan 8.230 nan 0.000 0.760 207 D N -0.191 120.219 120.400 0.017 0.000 2.395 207 D HA 0.167 4.806 4.640 -0.000 0.000 0.213 207 D C 0.550 176.872 176.300 0.036 0.000 1.110 207 D CA 0.816 54.831 54.000 0.025 0.000 0.835 207 D CB 0.079 40.893 40.800 0.025 0.000 0.965 207 D HN 0.719 nan 8.370 nan 0.000 0.505 208 T N -2.822 111.756 114.554 0.039 0.000 2.924 208 T HA 0.706 5.056 4.350 -0.000 0.000 0.291 208 T C -0.209 174.524 174.700 0.055 0.000 1.045 208 T CA -0.932 61.201 62.100 0.055 0.000 1.015 208 T CB 2.294 71.204 68.868 0.071 0.000 1.103 208 T HN -0.047 nan 8.240 nan 0.000 0.496 209 M N 1.738 121.375 119.600 0.061 0.000 2.378 209 M HA 0.394 4.874 4.480 -0.000 0.000 0.289 209 M C -0.759 175.578 176.300 0.062 0.000 1.136 209 M CA -0.766 54.568 55.300 0.057 0.000 0.917 209 M CB 2.997 35.623 32.600 0.044 0.000 1.669 209 M HN 0.790 nan 8.290 nan 0.000 0.461 210 K N 3.212 123.652 120.400 0.065 0.000 2.297 210 K HA 0.503 4.823 4.320 -0.000 0.000 0.286 210 K C -1.016 175.607 176.600 0.039 0.000 1.053 210 K CA -0.295 56.026 56.287 0.057 0.000 0.940 210 K CB 0.616 33.157 32.500 0.069 0.000 1.019 210 K HN 0.572 nan 8.250 nan 0.000 0.475 211 V N 0.730 120.659 119.914 0.026 0.000 2.735 211 V HA 0.881 5.001 4.120 -0.000 0.000 0.310 211 V C 0.079 176.180 176.094 0.011 0.000 1.061 211 V CA 0.088 62.398 62.300 0.017 0.000 0.913 211 V CB 0.808 32.638 31.823 0.011 0.000 1.005 211 V HN 1.087 nan 8.190 nan 0.000 0.428 212 G N 2.178 110.985 108.800 0.010 0.000 2.796 212 G HA2 0.364 4.324 3.960 -0.000 0.000 0.571 212 G HA3 0.364 4.324 3.960 -0.000 0.000 0.571 212 G C 0.156 175.062 174.900 0.009 0.000 1.370 212 G CA -0.066 45.041 45.100 0.011 0.000 0.856 212 G HN 2.061 nan 8.290 nan 0.000 0.538 213 G N -0.512 108.295 108.800 0.012 0.000 2.547 213 G HA2 0.531 4.491 3.960 -0.000 0.000 0.291 213 G HA3 0.531 4.491 3.960 -0.000 0.000 0.291 213 G C 0.091 174.986 174.900 -0.008 0.000 1.211 213 G CA -0.201 44.900 45.100 0.002 0.000 0.950 213 G HN 0.846 nan 8.290 nan 0.000 0.504 214 N N -0.628 118.052 118.700 -0.033 0.000 2.518 214 N HA 0.110 4.850 4.740 -0.000 0.000 0.266 214 N C 1.093 176.558 175.510 -0.076 0.000 1.196 214 N CA -0.624 52.379 53.050 -0.077 0.000 0.947 214 N CB 1.552 39.975 38.487 -0.107 0.000 1.098 214 N HN 0.125 nan 8.380 nan 0.000 0.450 215 L N 0.725 121.851 121.223 -0.162 0.000 2.313 215 L HA 0.014 4.354 4.340 -0.000 0.000 0.214 215 L C 0.709 177.441 176.870 -0.230 0.000 1.119 215 L CA 1.360 56.088 54.840 -0.187 0.000 0.809 215 L CB -0.725 40.998 42.059 -0.559 0.000 0.933 215 L HN 0.709 nan 8.230 nan 0.000 0.449 216 D N -4.112 116.100 120.400 -0.312 0.000 2.838 216 D HA 0.342 4.982 4.640 -0.000 0.000 0.334 216 D C -0.871 175.303 176.300 -0.210 0.000 1.315 216 D CA -0.663 53.193 54.000 -0.240 0.000 0.917 216 D CB 1.329 41.917 40.800 -0.354 0.000 1.435 216 D HN -0.276 nan 8.370 nan 0.000 0.517 217 S N -1.023 114.572 115.700 -0.174 0.000 2.677 217 S HA 0.646 5.116 4.470 -0.000 0.000 0.283 217 S C -1.139 173.353 174.600 -0.180 0.000 1.159 217 S CA -0.657 57.443 58.200 -0.167 0.000 1.001 217 S CB 0.235 63.364 63.200 -0.119 0.000 1.032 217 S HN 0.714 nan 8.310 nan 0.000 0.487 218 K N 2.283 122.546 120.400 -0.228 0.000 2.315 218 K HA 0.805 5.125 4.320 -0.000 0.000 0.264 218 K C -0.436 175.970 176.600 -0.322 0.000 0.928 218 K CA -1.203 54.936 56.287 -0.246 0.000 0.768 218 K CB 0.590 32.944 32.500 -0.244 0.000 1.477 218 K HN 0.656 nan 8.250 nan 0.000 0.363 219 G N -0.199 108.389 108.800 -0.354 0.000 2.690 219 G HA2 0.565 4.525 3.960 -0.000 0.000 0.293 219 G HA3 0.565 4.525 3.960 -0.000 0.000 0.293 219 G C -1.960 172.685 174.900 -0.426 0.000 1.399 219 G CA -0.634 44.200 45.100 -0.443 0.000 0.890 219 G HN 0.284 nan 8.290 nan 0.000 0.485 220 Y N -0.198 119.819 120.300 -0.472 0.000 2.310 220 Y HA 0.680 5.230 4.550 -0.000 0.000 0.326 220 Y C 0.960 176.552 175.900 -0.513 0.000 1.151 220 Y CA -0.752 57.033 58.100 -0.525 0.000 1.195 220 Y CB 1.914 39.909 38.460 -0.775 0.000 1.210 220 Y HN 0.707 nan 8.280 nan 0.000 0.483 221 G N 1.840 110.728 108.800 0.147 0.000 2.605 221 G HA2 0.638 4.598 3.960 -0.000 0.000 0.296 221 G HA3 0.638 4.598 3.960 -0.000 0.000 0.296 221 G C -1.346 173.934 174.900 0.633 0.000 1.304 221 G CA -1.000 44.349 45.100 0.416 0.000 0.941 221 G HN 0.547 nan 8.290 nan 0.000 0.475 222 I N 1.206 122.075 120.570 0.498 0.000 2.395 222 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 222 I C 0.696 176.859 176.117 0.078 0.000 1.023 222 I CA -0.365 61.087 61.300 0.254 0.000 1.350 222 I CB 1.507 39.589 38.000 0.136 0.000 1.409 222 I HN 0.502 nan 8.210 nan 0.000 0.507 223 A N 5.050 127.810 122.820 -0.100 0.000 2.324 223 A HA 0.829 5.149 4.320 -0.000 0.000 0.330 223 A C -0.116 177.308 177.584 -0.266 0.000 1.165 223 A CA -0.407 51.399 52.037 -0.386 0.000 0.813 223 A CB 1.163 19.751 19.000 -0.686 0.000 1.197 223 A HN 0.739 nan 8.150 nan 0.000 0.484 224 T N -0.166 114.221 114.554 -0.278 0.000 2.906 224 T HA 0.751 5.101 4.350 -0.000 0.000 0.295 224 T C -3.165 171.398 174.700 -0.228 0.000 1.075 224 T CA -2.137 59.839 62.100 -0.208 0.000 1.005 224 T CB 1.455 70.237 68.868 -0.144 0.000 1.136 224 T HN 0.316 nan 8.240 nan 0.000 0.498 225 P HA 0.200 nan 4.420 nan 0.000 0.267 225 P C -0.336 176.870 177.300 -0.157 0.000 1.200 225 P CA -0.468 62.520 63.100 -0.186 0.000 0.772 225 P CB 0.351 31.962 31.700 -0.148 0.000 0.855 226 K N 1.880 122.187 120.400 -0.155 0.000 2.511 226 K HA 0.194 4.514 4.320 -0.000 0.000 0.280 226 K C 1.153 177.702 176.600 -0.085 0.000 1.008 226 K CA 1.262 57.480 56.287 -0.114 0.000 1.050 226 K CB -0.789 31.648 32.500 -0.106 0.000 0.889 226 K HN 0.779 nan 8.250 nan 0.000 0.484 227 G N 2.309 111.070 108.800 -0.066 0.000 2.160 227 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.251 227 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.251 227 G C 0.029 174.898 174.900 -0.052 0.000 1.008 227 G CA 0.506 45.577 45.100 -0.049 0.000 0.724 227 G HN 0.686 nan 8.290 nan 0.000 0.514 228 S N -0.122 115.538 115.700 -0.065 0.000 2.564 228 S HA 0.505 4.975 4.470 -0.000 0.000 0.278 228 S C 1.903 176.475 174.600 -0.048 0.000 1.333 228 S CA 0.845 59.005 58.200 -0.066 0.000 1.048 228 S CB 1.044 64.191 63.200 -0.089 0.000 0.900 228 S HN 1.572 nan 8.310 nan 0.000 0.505 229 S N 4.721 120.396 115.700 -0.041 0.000 2.555 229 S HA 0.030 4.500 4.470 -0.000 0.000 0.230 229 S C 1.509 176.100 174.600 -0.015 0.000 0.978 229 S CA 0.398 58.584 58.200 -0.023 0.000 0.934 229 S CB -0.485 62.705 63.200 -0.018 0.000 0.766 229 S HN 0.749 nan 8.310 nan 0.000 0.533 230 L N 0.803 122.007 121.223 -0.033 0.000 2.270 230 L HA 0.195 4.535 4.340 -0.000 0.000 0.210 230 L C 2.876 179.751 176.870 0.008 0.000 1.104 230 L CA 0.597 55.428 54.840 -0.014 0.000 0.804 230 L CB -1.070 40.943 42.059 -0.077 0.000 0.937 230 L HN 0.507 nan 8.230 nan 0.000 0.450 231 G N 0.878 109.670 108.800 -0.013 0.000 2.574 231 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.220 231 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.220 231 G C 1.290 176.202 174.900 0.020 0.000 1.173 231 G CA 1.573 46.671 45.100 -0.004 0.000 0.772 231 G HN 0.411 nan 8.290 nan 0.000 0.585 232 N N 1.190 119.902 118.700 0.020 0.000 2.043 232 N HA -0.029 4.711 4.740 -0.000 0.000 0.193 232 N C 2.420 177.953 175.510 0.038 0.000 1.037 232 N CA 2.264 55.330 53.050 0.027 0.000 0.851 232 N CB -0.570 37.930 38.487 0.022 0.000 1.027 232 N HN 0.299 nan 8.380 nan 0.000 0.422 233 A N -0.071 122.778 122.820 0.049 0.000 1.902 233 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 233 A C 2.465 180.089 177.584 0.066 0.000 1.181 233 A CA 1.701 53.775 52.037 0.062 0.000 0.623 233 A CB -0.931 18.121 19.000 0.087 0.000 0.818 233 A HN 0.218 nan 8.150 nan 0.000 0.443 234 V N 0.686 120.645 119.914 0.076 0.000 2.358 234 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 234 V C 2.436 178.563 176.094 0.054 0.000 1.047 234 V CA 2.272 64.617 62.300 0.074 0.000 1.035 234 V CB -1.053 30.818 31.823 0.079 0.000 0.658 234 V HN 0.732 nan 8.190 nan 0.000 0.452 235 N N 0.154 118.886 118.700 0.053 0.000 2.084 235 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 235 N C 1.528 177.060 175.510 0.037 0.000 1.030 235 N CA 1.440 54.522 53.050 0.054 0.000 0.849 235 N CB -0.262 38.254 38.487 0.049 0.000 1.012 235 N HN 0.231 nan 8.380 nan 0.000 0.423 236 L N 0.672 121.912 121.223 0.028 0.000 2.046 236 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 236 L C 2.356 179.219 176.870 -0.011 0.000 1.077 236 L CA 1.723 56.572 54.840 0.015 0.000 0.747 236 L CB -1.507 40.565 42.059 0.021 0.000 0.896 236 L HN 0.238 nan 8.230 nan 0.000 0.432 237 A N -0.986 121.824 122.820 -0.016 0.000 1.908 237 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 237 A C 2.432 179.954 177.584 -0.104 0.000 1.181 237 A CA 1.961 53.945 52.037 -0.088 0.000 0.627 237 A CB -0.961 18.009 19.000 -0.050 0.000 0.818 237 A HN 0.216 nan 8.150 nan 0.000 0.445 238 V N 0.164 120.063 119.914 -0.025 0.000 2.332 238 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 238 V C 2.572 178.673 176.094 0.013 0.000 1.055 238 V CA 2.022 64.332 62.300 0.017 0.000 1.038 238 V CB -0.734 31.148 31.823 0.099 0.000 0.651 238 V HN 0.575 nan 8.190 nan 0.000 0.450 239 L N -0.341 120.886 121.223 0.007 0.000 2.056 239 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 239 L C 2.578 179.435 176.870 -0.021 0.000 1.078 239 L CA 1.870 56.712 54.840 0.005 0.000 0.749 239 L CB -0.635 41.429 42.059 0.008 0.000 0.901 239 L HN 0.319 nan 8.230 nan 0.000 0.433 240 K N 0.813 121.179 120.400 -0.057 0.000 2.026 240 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 240 K C 2.179 178.717 176.600 -0.103 0.000 1.048 240 K CA 1.289 57.525 56.287 -0.085 0.000 0.929 240 K CB -0.088 32.332 32.500 -0.134 0.000 0.713 240 K HN 0.202 nan 8.250 nan 0.000 0.439 241 L N 0.679 121.813 121.223 -0.148 0.000 2.042 241 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 241 L C 2.743 179.597 176.870 -0.026 0.000 1.076 241 L CA 1.455 56.229 54.840 -0.110 0.000 0.749 241 L CB -0.604 41.384 42.059 -0.119 0.000 0.893 241 L HN 0.335 nan 8.230 nan 0.000 0.432 242 S N 0.010 115.711 115.700 0.002 0.000 2.356 242 S HA -0.231 4.239 4.470 -0.000 0.000 0.223 242 S C 1.831 176.441 174.600 0.016 0.000 1.032 242 S CA 1.673 59.892 58.200 0.031 0.000 1.005 242 S CB -0.150 63.075 63.200 0.043 0.000 0.867 242 S HN 0.471 nan 8.310 nan 0.000 0.449 243 E N 0.235 120.436 120.200 0.003 0.000 2.208 243 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 243 E C 2.265 178.867 176.600 0.004 0.000 0.988 243 E CA 0.801 57.203 56.400 0.003 0.000 0.828 243 E CB -0.086 29.614 29.700 -0.000 0.000 0.763 243 E HN 0.676 nan 8.360 nan 0.000 0.478 244 Q N -0.688 119.111 119.800 -0.001 0.000 2.435 244 Q HA 0.014 4.354 4.340 -0.000 0.000 0.207 244 Q C 1.111 177.119 176.000 0.014 0.000 0.956 244 Q CA 0.563 56.370 55.803 0.006 0.000 0.917 244 Q CB 0.587 29.326 28.738 0.002 0.000 0.997 244 Q HN 0.407 nan 8.270 nan 0.000 0.497 245 G N 0.928 109.738 108.800 0.017 0.000 2.157 245 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.248 245 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.248 245 G C 0.536 175.458 174.900 0.036 0.000 0.979 245 G CA 0.379 45.495 45.100 0.027 0.000 0.650 245 G HN 0.404 nan 8.290 nan 0.000 0.529 246 L N 0.185 121.425 121.223 0.028 0.000 2.093 246 L HA 0.162 4.502 4.340 -0.000 0.000 0.208 246 L C 2.829 179.728 176.870 0.047 0.000 1.085 246 L CA 1.852 56.709 54.840 0.028 0.000 0.755 246 L CB -0.200 41.862 42.059 0.005 0.000 0.904 246 L HN 0.420 nan 8.230 nan 0.000 0.435 247 L N -0.691 120.574 121.223 0.070 0.000 2.093 247 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 247 L C 2.209 179.185 176.870 0.178 0.000 1.085 247 L CA 1.037 55.964 54.840 0.145 0.000 0.755 247 L CB -0.889 41.286 42.059 0.194 0.000 0.904 247 L HN 0.296 nan 8.230 nan 0.000 0.435 248 D N 0.292 120.762 120.400 0.117 0.000 2.097 248 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 248 D C 2.210 178.584 176.300 0.124 0.000 0.989 248 D CA 1.043 55.106 54.000 0.105 0.000 0.827 248 D CB -0.104 40.735 40.800 0.064 0.000 0.966 248 D HN 0.178 nan 8.370 nan 0.000 0.456 249 K N 0.248 120.709 120.400 0.102 0.000 2.032 249 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 249 K C 2.128 178.811 176.600 0.139 0.000 1.048 249 K CA 0.378 56.723 56.287 0.096 0.000 0.927 249 K CB -0.490 32.046 32.500 0.060 0.000 0.712 249 K HN 0.103 nan 8.250 nan 0.000 0.441 250 L N 1.732 123.053 121.223 0.165 0.000 2.046 250 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 250 L C 2.379 179.572 176.870 0.539 0.000 1.077 250 L CA 1.745 56.736 54.840 0.251 0.000 0.747 250 L CB -0.655 41.405 42.059 0.002 0.000 0.896 250 L HN 0.047 nan 8.230 nan 0.000 0.432 251 K N -0.301 120.395 120.400 0.493 0.000 2.026 251 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 251 K C 1.893 178.736 176.600 0.406 0.000 1.048 251 K CA 1.565 58.077 56.287 0.375 0.000 0.929 251 K CB -0.250 32.279 32.500 0.049 0.000 0.713 251 K HN 0.284 nan 8.250 nan 0.000 0.439 252 N N 0.844 119.739 118.700 0.325 0.000 2.166 252 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 252 N C 1.541 177.203 175.510 0.254 0.000 1.019 252 N CA 1.201 54.462 53.050 0.352 0.000 0.856 252 N CB -0.202 38.427 38.487 0.237 0.000 0.993 252 N HN 0.341 nan 8.380 nan 0.000 0.426 253 K N -0.049 120.434 120.400 0.140 0.000 2.032 253 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 253 K C 1.448 177.943 176.600 -0.176 0.000 1.048 253 K CA 1.434 57.648 56.287 -0.122 0.000 0.927 253 K CB -0.150 32.151 32.500 -0.332 0.000 0.712 253 K HN 0.199 nan 8.250 nan 0.000 0.441 254 W N -1.256 120.217 121.300 0.290 0.000 3.077 254 W HA 0.108 4.768 4.660 -0.000 0.000 0.266 254 W C 1.803 178.382 176.519 0.100 0.000 1.300 254 W CA -0.726 56.732 57.345 0.189 0.000 1.586 254 W CB 0.157 29.728 29.460 0.185 0.000 1.103 254 W HN 0.189 nan 8.180 nan 0.000 0.652 255 W N -2.246 119.085 121.300 0.052 0.000 2.780 255 W HA 0.001 4.660 4.660 -0.000 0.000 0.272 255 W C 1.289 177.580 176.519 -0.380 0.000 1.116 255 W CA 0.752 57.931 57.345 -0.277 0.000 1.600 255 W CB -0.505 28.453 29.460 -0.837 0.000 1.086 255 W HN -0.130 nan 8.180 nan 0.000 0.584 256 Y N -0.026 120.487 120.300 0.355 0.000 2.581 256 Y HA 0.042 4.592 4.550 -0.000 0.000 0.271 256 Y C 1.937 177.905 175.900 0.113 0.000 1.100 256 Y CA 0.083 58.305 58.100 0.203 0.000 1.281 256 Y CB -0.913 37.652 38.460 0.175 0.000 1.237 256 Y HN -0.250 nan 8.280 nan 0.000 0.514 257 D N 1.024 121.549 120.400 0.208 0.000 2.123 257 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 257 D C 0.749 177.086 176.300 0.061 0.000 0.992 257 D CA 1.635 55.695 54.000 0.099 0.000 0.833 257 D CB -0.132 40.680 40.800 0.020 0.000 0.954 257 D HN 0.246 nan 8.370 nan 0.000 0.455 258 K N 0.187 120.614 120.400 0.045 0.000 2.861 258 K HA 0.333 4.653 4.320 -0.000 0.000 0.210 258 K C 0.357 176.981 176.600 0.040 0.000 1.112 258 K CA -0.351 55.954 56.287 0.030 0.000 1.076 258 K CB 1.445 33.944 32.500 -0.001 0.000 0.853 258 K HN -0.034 nan 8.250 nan 0.000 0.463 259 G N 0.751 109.590 108.800 0.065 0.000 2.554 259 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.238 259 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.238 259 G C 0.096 175.010 174.900 0.023 0.000 1.259 259 G CA -0.231 44.893 45.100 0.040 0.000 0.843 259 G HN 0.388 nan 8.290 nan 0.000 0.582 260 E N -0.160 120.035 120.200 -0.009 0.000 2.501 260 E HA 0.099 4.449 4.350 -0.000 0.000 0.201 260 E C 0.258 176.858 176.600 0.001 0.000 1.016 260 E CA -0.145 56.251 56.400 -0.007 0.000 0.920 260 E CB 0.596 30.280 29.700 -0.026 0.000 1.023 260 E HN 0.326 nan 8.360 nan 0.000 0.474 261 c N 1.275 119.882 118.600 0.012 0.000 2.557 261 c HA 0.519 5.089 4.570 -0.000 0.000 0.281 261 c C 0.982 175.089 174.090 0.030 0.000 1.490 261 c CA -0.237 56.102 56.329 0.018 0.000 1.771 261 c CB -0.856 41.664 42.510 0.017 0.000 2.887 261 c HN 0.594 nan 8.230 nan 0.000 0.527 262 G N 1.508 110.327 108.800 0.031 0.000 2.760 262 G HA2 0.012 3.971 3.960 -0.000 0.000 0.246 262 G HA3 0.012 3.971 3.960 -0.000 0.000 0.246 262 G C -0.238 174.688 174.900 0.043 0.000 1.359 262 G CA -0.034 45.085 45.100 0.032 0.000 0.861 262 G HN 0.642 nan 8.290 nan 0.000 0.541 263 S N 0.000 115.721 115.700 0.035 0.000 2.498 263 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 263 S CA 0.000 58.221 58.200 0.036 0.000 1.107 263 S CB 0.000 63.216 63.200 0.027 0.000 0.593 263 S HN 0.000 nan 8.310 nan 0.000 0.517