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 3bz0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYXXXD DATA SEQUENCE MTDFGHRSQK XXXFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.366 176.300 0.110 0.000 1.140 1 M CA 0.000 55.348 55.300 0.081 0.000 0.988 1 M CB 0.000 32.648 32.600 0.081 0.000 1.302 2 L N 2.058 123.359 121.223 0.130 0.000 2.137 2 L HA -0.160 4.179 4.340 -0.003 0.000 0.213 2 L C 1.621 178.671 176.870 0.301 0.000 1.085 2 L CA 2.857 57.814 54.840 0.196 0.000 0.760 2 L CB -0.292 41.870 42.059 0.173 0.000 0.893 2 L HN 0.813 nan 8.230 nan 0.000 0.434 3 E N -1.881 118.464 120.200 0.241 0.000 2.474 3 E HA -0.147 4.201 4.350 -0.003 0.000 0.195 3 E C 1.770 178.550 176.600 0.299 0.000 1.039 3 E CA 0.005 56.593 56.400 0.313 0.000 0.881 3 E CB 0.005 29.816 29.700 0.185 0.000 0.970 3 E HN 0.475 nan 8.360 nan 0.000 0.486 4 Q N 1.664 121.581 119.800 0.194 0.000 2.112 4 Q HA -0.105 4.233 4.340 -0.003 0.000 0.206 4 Q C -0.862 175.209 176.000 0.119 0.000 0.987 4 Q CA 2.209 58.088 55.803 0.126 0.000 0.858 4 Q CB -1.097 27.683 28.738 0.070 0.000 0.905 4 Q HN 0.340 nan 8.270 nan 0.000 0.420 5 P HA -0.193 nan 4.420 nan 0.000 0.216 5 P C 0.772 178.168 177.300 0.160 0.000 1.153 5 P CA 1.375 64.507 63.100 0.053 0.000 0.858 5 P CB -0.324 31.258 31.700 -0.196 0.000 0.789 6 Y N 0.275 120.697 120.300 0.204 0.000 2.181 6 Y HA -0.180 4.368 4.550 -0.003 0.000 0.288 6 Y C 1.988 177.931 175.900 0.072 0.000 1.146 6 Y CA 1.497 59.701 58.100 0.172 0.000 1.164 6 Y CB -1.041 37.539 38.460 0.199 0.000 0.982 6 Y HN -0.196 nan 8.280 nan 0.000 0.515 7 L N -0.248 120.997 121.223 0.037 0.000 2.093 7 L HA -0.185 4.154 4.340 -0.003 0.000 0.208 7 L C 1.974 178.763 176.870 -0.136 0.000 1.085 7 L CA 1.336 56.133 54.840 -0.072 0.000 0.755 7 L CB -0.539 41.548 42.059 0.047 0.000 0.904 7 L HN 0.144 nan 8.230 nan 0.000 0.435 8 D N 0.017 120.371 120.400 -0.076 0.000 2.144 8 D HA -0.149 4.490 4.640 -0.003 0.000 0.200 8 D C 2.085 178.291 176.300 -0.156 0.000 0.978 8 D CA 0.978 54.935 54.000 -0.072 0.000 0.833 8 D CB -0.041 40.761 40.800 0.002 0.000 0.961 8 D HN 0.174 nan 8.370 nan 0.000 0.470 9 L N 0.590 121.670 121.223 -0.238 0.000 2.156 9 L HA 0.056 4.395 4.340 -0.003 0.000 0.208 9 L C 2.017 178.630 176.870 -0.429 0.000 1.095 9 L CA 1.295 55.865 54.840 -0.451 0.000 0.770 9 L CB -0.491 41.276 42.059 -0.486 0.000 0.914 9 L HN -0.060 nan 8.230 nan 0.000 0.439 10 A N 0.730 123.283 122.820 -0.445 0.000 1.858 10 A HA -0.254 4.064 4.320 -0.003 0.000 0.216 10 A C 2.342 179.780 177.584 -0.242 0.000 1.190 10 A CA 2.056 53.871 52.037 -0.370 0.000 0.617 10 A CB -0.706 18.056 19.000 -0.397 0.000 0.827 10 A HN 0.628 nan 8.150 nan 0.000 0.443 11 K N 0.110 120.392 120.400 -0.197 0.000 2.097 11 K HA -0.173 4.145 4.320 -0.003 0.000 0.206 11 K C 1.989 178.500 176.600 -0.149 0.000 1.049 11 K CA 1.901 58.100 56.287 -0.146 0.000 0.933 11 K CB -0.278 32.161 32.500 -0.102 0.000 0.717 11 K HN 0.387 nan 8.250 nan 0.000 0.442 12 K N 0.932 121.232 120.400 -0.167 0.000 2.148 12 K HA -0.090 4.229 4.320 -0.003 0.000 0.204 12 K C 1.829 178.328 176.600 -0.167 0.000 1.050 12 K CA 1.282 57.481 56.287 -0.148 0.000 0.942 12 K CB 0.054 32.470 32.500 -0.140 0.000 0.724 12 K HN 0.113 nan 8.250 nan 0.000 0.446 13 V N 1.451 121.242 119.914 -0.206 0.000 2.358 13 V HA -0.234 3.884 4.120 -0.003 0.000 0.246 13 V C 2.174 178.165 176.094 -0.173 0.000 1.047 13 V CA 1.205 63.404 62.300 -0.168 0.000 1.035 13 V CB -0.449 31.274 31.823 -0.167 0.000 0.658 13 V HN 0.226 nan 8.190 nan 0.000 0.452 14 L N 0.055 121.147 121.223 -0.219 0.000 2.027 14 L HA -0.077 4.261 4.340 -0.003 0.000 0.206 14 L C 2.089 178.809 176.870 -0.250 0.000 1.074 14 L CA 1.577 56.227 54.840 -0.318 0.000 0.745 14 L CB -1.656 40.248 42.059 -0.258 0.000 0.898 14 L HN 0.284 nan 8.230 nan 0.000 0.433 15 D N 0.465 120.770 120.400 -0.158 0.000 2.088 15 D HA -0.174 4.464 4.640 -0.003 0.000 0.196 15 D C 1.815 178.070 176.300 -0.075 0.000 0.983 15 D CA 1.724 55.663 54.000 -0.103 0.000 0.846 15 D CB -0.106 40.645 40.800 -0.081 0.000 0.992 15 D HN 0.614 nan 8.370 nan 0.000 0.448 16 E N 0.179 120.329 120.200 -0.083 0.000 2.499 16 E HA 0.307 4.655 4.350 -0.003 0.000 0.199 16 E C 0.727 177.208 176.600 -0.197 0.000 1.016 16 E CA -0.379 55.968 56.400 -0.088 0.000 0.933 16 E CB 0.367 30.027 29.700 -0.065 0.000 1.050 16 E HN 0.075 nan 8.360 nan 0.000 0.462 17 G N 0.679 109.404 108.800 -0.125 0.000 2.572 17 G HA2 0.246 4.204 3.960 -0.003 0.000 0.261 17 G HA3 0.246 4.204 3.960 -0.003 0.000 0.261 17 G C -0.978 173.847 174.900 -0.124 0.000 1.197 17 G CA -0.457 44.544 45.100 -0.164 0.000 0.870 17 G HN 0.277 nan 8.290 nan 0.000 0.548 18 H N -1.048 118.099 119.070 0.128 0.000 2.479 18 H HA 0.394 4.948 4.556 -0.003 0.000 0.335 18 H C -0.757 174.481 175.328 -0.150 0.000 1.142 18 H CA -0.594 55.472 56.048 0.031 0.000 1.234 18 H CB 1.902 31.667 29.762 0.005 0.000 1.503 18 H HN 0.421 nan 8.280 nan 0.000 0.510 19 F N 3.281 123.066 119.950 -0.274 0.000 2.429 19 F HA 0.297 4.822 4.527 -0.003 0.000 0.348 19 F C -0.214 175.449 175.800 -0.228 0.000 1.109 19 F CA -0.195 57.514 58.000 -0.484 0.000 1.232 19 F CB 0.296 38.999 39.000 -0.496 0.000 1.157 19 F HN 0.512 nan 8.300 nan 0.000 0.564 20 K N 4.987 124.676 120.400 -1.184 0.000 2.568 20 K HA 0.501 4.819 4.320 -0.003 0.000 0.273 20 K C -3.292 172.710 176.600 -0.997 0.000 0.951 20 K CA -2.044 53.731 56.287 -0.853 0.000 0.854 20 K CB 1.582 33.851 32.500 -0.385 0.000 1.424 20 K HN 0.207 nan 8.250 nan 0.000 0.427 21 P HA 0.133 nan 4.420 nan 0.000 0.286 21 P C -0.959 176.135 177.300 -0.344 0.000 1.293 21 P CA -0.133 62.719 63.100 -0.414 0.000 0.770 21 P CB 0.461 32.018 31.700 -0.238 0.000 1.206 22 D N -1.343 118.855 120.400 -0.337 0.000 2.846 22 D HA 0.237 4.875 4.640 -0.003 0.000 0.273 22 D C 0.496 176.729 176.300 -0.110 0.000 1.145 22 D CA -0.532 53.374 54.000 -0.157 0.000 1.091 22 D CB 0.735 41.546 40.800 0.017 0.000 1.364 22 D HN 0.144 nan 8.370 nan 0.000 0.613 23 R N -0.426 120.077 120.500 0.006 0.000 2.307 23 R HA 0.101 4.439 4.340 -0.003 0.000 0.199 23 R C 0.972 177.340 176.300 0.115 0.000 1.000 23 R CA 0.683 56.825 56.100 0.069 0.000 1.023 23 R CB -0.230 30.127 30.300 0.095 0.000 0.908 23 R HN 0.592 nan 8.270 nan 0.000 0.473 24 T N -2.732 111.858 114.554 0.059 0.000 2.930 24 T HA 0.233 4.581 4.350 -0.003 0.000 0.290 24 T C -0.573 174.137 174.700 0.017 0.000 1.052 24 T CA -0.902 61.268 62.100 0.118 0.000 1.017 24 T CB 1.774 70.592 68.868 -0.083 0.000 1.137 24 T HN 0.056 nan 8.240 nan 0.000 0.511 25 H N 1.119 120.235 119.070 0.077 0.000 2.882 25 H HA 0.413 4.968 4.556 -0.002 0.000 0.258 25 H C 1.060 176.424 175.328 0.059 0.000 1.579 25 H CA 0.349 56.437 56.048 0.066 0.000 1.340 25 H CB 0.203 30.004 29.762 0.066 0.000 1.645 25 H HN 0.889 nan 8.280 nan 0.000 0.541 26 T N -1.292 113.260 114.554 -0.003 0.000 3.051 26 T HA 0.350 4.698 4.350 -0.003 0.000 0.254 26 T C 0.998 175.763 174.700 0.108 0.000 0.916 26 T CA -0.026 62.103 62.100 0.048 0.000 0.894 26 T CB 0.415 69.269 68.868 -0.023 0.000 1.251 26 T HN 0.665 nan 8.240 nan 0.000 0.517 27 G N 1.562 110.383 108.800 0.035 0.000 2.777 27 G HA2 0.251 4.209 3.960 -0.003 0.000 0.686 27 G HA3 0.251 4.209 3.960 -0.003 0.000 0.686 27 G C -0.310 174.543 174.900 -0.077 0.000 1.177 27 G CA -0.295 44.762 45.100 -0.073 0.000 0.775 27 G HN 1.199 nan 8.290 nan 0.000 0.613 28 T N -1.120 113.192 114.554 -0.403 0.000 2.858 28 T HA 0.813 5.162 4.350 -0.003 0.000 0.285 28 T C -0.901 173.628 174.700 -0.285 0.000 1.052 28 T CA -0.937 60.975 62.100 -0.314 0.000 1.009 28 T CB 2.425 71.024 68.868 -0.448 0.000 1.241 28 T HN 1.259 nan 8.240 nan 0.000 0.542 29 Y N 0.480 120.696 120.300 -0.140 0.000 2.361 29 Y HA 0.563 5.111 4.550 -0.002 0.000 0.328 29 Y C -0.026 175.833 175.900 -0.069 0.000 1.044 29 Y CA -0.348 57.715 58.100 -0.062 0.000 1.085 29 Y CB 2.291 40.745 38.460 -0.009 0.000 1.194 29 Y HN 1.186 nan 8.280 nan 0.000 0.438 30 S N 4.195 119.943 115.700 0.080 0.000 2.607 30 S HA 0.896 5.364 4.470 -0.003 0.000 0.273 30 S C -1.252 173.384 174.600 0.060 0.000 1.148 30 S CA -0.855 57.376 58.200 0.050 0.000 0.833 30 S CB 2.146 65.358 63.200 0.021 0.000 1.130 30 S HN 0.730 nan 8.310 nan 0.000 0.470 31 I N -1.589 119.020 120.570 0.065 0.000 2.644 31 I HA 0.667 4.835 4.170 -0.003 0.000 0.291 31 I C -1.721 174.527 176.117 0.219 0.000 1.180 31 I CA -0.948 60.427 61.300 0.125 0.000 1.040 31 I CB 1.628 39.642 38.000 0.023 0.000 1.255 31 I HN 0.625 nan 8.210 nan 0.000 0.422 32 F N 6.038 126.047 119.950 0.099 0.000 2.445 32 F HA 0.625 5.151 4.527 -0.002 0.000 0.359 32 F C 1.092 176.966 175.800 0.124 0.000 1.101 32 F CA 0.412 58.472 58.000 0.101 0.000 1.177 32 F CB 0.807 39.860 39.000 0.088 0.000 1.110 32 F HN 0.905 nan 8.300 nan 0.000 0.522 33 G N 4.232 112.859 108.800 -0.289 0.000 2.417 33 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.291 33 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.291 33 G C -0.761 174.128 174.900 -0.019 0.000 1.094 33 G CA 0.090 45.003 45.100 -0.312 0.000 1.146 33 G HN 1.134 nan 8.290 nan 0.000 0.519 34 H N 0.212 119.301 119.070 0.031 0.000 2.466 34 H HA 0.643 5.197 4.556 -0.002 0.000 0.338 34 H C 0.462 175.884 175.328 0.156 0.000 1.091 34 H CA -0.534 55.558 56.048 0.073 0.000 1.207 34 H CB 1.025 30.811 29.762 0.040 0.000 1.466 34 H HN 0.416 nan 8.280 nan 0.000 0.493 35 Q N 3.722 123.391 119.800 -0.218 0.000 2.212 35 Q HA 0.457 4.796 4.340 -0.003 0.000 0.238 35 Q C -0.782 175.152 176.000 -0.108 0.000 0.955 35 Q CA -0.822 54.890 55.803 -0.153 0.000 0.906 35 Q CB 2.000 30.607 28.738 -0.218 0.000 1.215 35 Q HN 0.619 nan 8.270 nan 0.000 0.478 36 M N 1.320 120.835 119.600 -0.140 0.000 2.324 36 M HA 0.455 4.933 4.480 -0.003 0.000 0.288 36 M C -1.210 174.820 176.300 -0.449 0.000 1.097 36 M CA -0.401 54.748 55.300 -0.250 0.000 0.928 36 M CB 2.590 35.137 32.600 -0.089 0.000 1.648 36 M HN 0.378 nan 8.290 nan 0.000 0.460 37 R N 2.080 122.239 120.500 -0.567 0.000 2.599 37 R HA 0.769 5.107 4.340 -0.003 0.000 0.295 37 R C -1.714 174.245 176.300 -0.568 0.000 0.963 37 R CA -0.514 55.318 56.100 -0.448 0.000 0.883 37 R CB 1.970 32.116 30.300 -0.256 0.000 1.171 37 R HN 0.468 nan 8.270 nan 0.000 0.450 38 F N 0.891 120.854 119.950 0.022 0.000 2.612 38 F HA 0.142 4.667 4.527 -0.003 0.000 0.332 38 F C -0.095 175.741 175.800 0.060 0.000 1.167 38 F CA -1.116 56.927 58.000 0.072 0.000 0.970 38 F CB 1.556 40.646 39.000 0.149 0.000 1.234 38 F HN 0.368 nan 8.300 nan 0.000 0.453 39 D N 4.093 124.605 120.400 0.185 0.000 2.346 39 D HA 0.112 4.750 4.640 -0.003 0.000 0.260 39 D C 0.892 177.278 176.300 0.143 0.000 1.252 39 D CA 0.320 54.399 54.000 0.131 0.000 0.895 39 D CB 0.952 41.806 40.800 0.090 0.000 1.097 39 D HN 0.607 nan 8.370 nan 0.000 0.489 40 L N 2.974 124.271 121.223 0.123 0.000 2.478 40 L HA -0.087 4.252 4.340 -0.003 0.000 0.223 40 L C 2.277 179.232 176.870 0.142 0.000 1.140 40 L CA 0.545 55.451 54.840 0.109 0.000 0.842 40 L CB -0.349 41.715 42.059 0.009 0.000 0.953 40 L HN 0.376 nan 8.230 nan 0.000 0.452 41 S N -0.619 115.151 115.700 0.117 0.000 2.522 41 S HA -0.043 4.426 4.470 -0.003 0.000 0.227 41 S C 1.547 176.215 174.600 0.114 0.000 0.986 41 S CA 0.319 58.590 58.200 0.118 0.000 0.929 41 S CB -0.059 63.197 63.200 0.093 0.000 0.769 41 S HN 0.402 nan 8.310 nan 0.000 0.529 42 K N 1.049 121.517 120.400 0.113 0.000 2.372 42 K HA 0.428 4.746 4.320 -0.003 0.000 0.200 42 K C 0.890 177.557 176.600 0.111 0.000 1.022 42 K CA 0.387 56.735 56.287 0.101 0.000 1.125 42 K CB 0.835 33.389 32.500 0.090 0.000 0.855 42 K HN 0.507 nan 8.250 nan 0.000 0.524 43 G N 1.339 110.222 108.800 0.139 0.000 2.320 43 G HA2 0.016 3.975 3.960 -0.003 0.000 0.274 43 G HA3 0.016 3.975 3.960 -0.003 0.000 0.274 43 G C -2.105 172.921 174.900 0.211 0.000 1.324 43 G CA -1.019 44.175 45.100 0.157 0.000 0.957 43 G HN 0.057 nan 8.290 nan 0.000 0.481 44 F N 1.814 121.772 119.950 0.013 0.000 2.493 44 F HA 0.679 5.205 4.527 -0.003 0.000 0.329 44 F C -1.997 173.736 175.800 -0.111 0.000 1.126 44 F CA -2.481 55.499 58.000 -0.034 0.000 0.937 44 F CB 2.729 41.655 39.000 -0.124 0.000 1.146 44 F HN 0.161 nan 8.300 nan 0.000 0.442 45 P HA 0.073 nan 4.420 nan 0.000 0.238 45 P C -0.590 176.415 177.300 -0.492 0.000 1.714 45 P CA 0.516 63.255 63.100 -0.601 0.000 0.908 45 P CB -0.241 30.938 31.700 -0.868 0.000 1.893 46 L N 0.843 121.904 121.223 -0.269 0.000 2.289 46 L HA 0.319 4.657 4.340 -0.003 0.000 0.285 46 L C 0.374 177.192 176.870 -0.087 0.000 1.049 46 L CA -1.006 53.691 54.840 -0.238 0.000 0.804 46 L CB 1.208 43.003 42.059 -0.441 0.000 1.195 46 L HN -0.012 nan 8.230 nan 0.000 0.428 47 L N 3.672 124.840 121.223 -0.092 0.000 2.477 47 L HA 0.031 4.369 4.340 -0.003 0.000 0.272 47 L C 1.621 178.597 176.870 0.176 0.000 1.157 47 L CA -0.118 54.712 54.840 -0.018 0.000 0.889 47 L CB 0.852 42.817 42.059 -0.156 0.000 1.158 47 L HN 0.740 nan 8.230 nan 0.000 0.473 48 T N -2.960 111.688 114.554 0.157 0.000 2.985 48 T HA -0.126 4.222 4.350 -0.003 0.000 0.266 48 T C 1.599 176.363 174.700 0.107 0.000 1.076 48 T CA 0.965 63.148 62.100 0.138 0.000 1.135 48 T CB -0.296 68.654 68.868 0.136 0.000 0.890 48 T HN 0.742 nan 8.240 nan 0.000 0.480 49 T N -1.389 113.158 114.554 -0.011 0.000 3.160 49 T HA 0.217 4.565 4.350 -0.003 0.000 0.257 49 T C 0.378 175.017 174.700 -0.103 0.000 1.147 49 T CA -0.049 61.918 62.100 -0.221 0.000 1.064 49 T CB -0.294 68.437 68.868 -0.228 0.000 0.949 49 T HN 0.533 nan 8.240 nan 0.000 0.526 50 K N 0.779 121.179 120.400 -0.000 0.000 2.561 50 K HA 0.242 4.560 4.320 -0.003 0.000 0.254 50 K C -1.260 175.368 176.600 0.047 0.000 0.942 50 K CA -0.739 55.561 56.287 0.023 0.000 0.818 50 K CB 1.648 34.131 32.500 -0.028 0.000 1.306 50 K HN 0.021 nan 8.250 nan 0.000 0.435 51 K N 3.910 124.343 120.400 0.056 0.000 2.436 51 K HA 0.101 4.420 4.320 -0.003 0.000 0.282 51 K C -0.983 175.668 176.600 0.085 0.000 1.044 51 K CA -0.040 56.307 56.287 0.102 0.000 1.028 51 K CB 0.601 33.127 32.500 0.043 0.000 0.919 51 K HN 0.313 nan 8.250 nan 0.000 0.474 52 V N 7.438 127.429 119.914 0.128 0.000 2.483 52 V HA 0.300 4.418 4.120 -0.003 0.000 0.295 52 V C -2.079 173.951 176.094 -0.106 0.000 1.035 52 V CA -1.826 60.394 62.300 -0.133 0.000 0.896 52 V CB 1.537 33.184 31.823 -0.293 0.000 0.986 52 V HN 0.816 nan 8.190 nan 0.000 0.447 53 P HA 0.168 nan 4.420 nan 0.000 0.280 53 P C 0.353 177.624 177.300 -0.048 0.000 1.386 53 P CA -0.180 62.892 63.100 -0.046 0.000 0.899 53 P CB 0.531 32.245 31.700 0.024 0.000 1.098 54 F N 3.925 123.747 119.950 -0.213 0.000 2.234 54 F HA -0.027 4.498 4.527 -0.003 0.000 0.299 54 F C 2.287 178.008 175.800 -0.132 0.000 1.087 54 F CA 1.900 59.768 58.000 -0.221 0.000 1.340 54 F CB -0.884 37.951 39.000 -0.274 0.000 1.031 54 F HN 0.336 nan 8.300 nan 0.000 0.500 55 G N 0.598 109.403 108.800 0.008 0.000 2.529 55 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.219 55 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.219 55 G C 1.647 176.482 174.900 -0.108 0.000 1.177 55 G CA 1.188 46.251 45.100 -0.061 0.000 0.773 55 G HN 0.283 nan 8.290 nan 0.000 0.573 56 L N 0.021 121.221 121.223 -0.039 0.000 2.046 56 L HA 0.043 4.382 4.340 -0.003 0.000 0.208 56 L C 2.679 179.524 176.870 -0.042 0.000 1.077 56 L CA 0.976 55.817 54.840 0.001 0.000 0.747 56 L CB -0.958 41.193 42.059 0.152 0.000 0.896 56 L HN 0.210 nan 8.230 nan 0.000 0.432 57 I N -0.283 120.235 120.570 -0.087 0.000 2.252 57 I HA -0.276 3.892 4.170 -0.003 0.000 0.245 57 I C 2.486 178.444 176.117 -0.266 0.000 1.102 57 I CA 1.284 62.529 61.300 -0.093 0.000 1.385 57 I CB -0.411 37.541 38.000 -0.079 0.000 1.064 57 I HN 0.329 nan 8.210 nan 0.000 0.414 58 K N 0.114 120.232 120.400 -0.471 0.000 2.020 58 K HA -0.222 4.096 4.320 -0.003 0.000 0.212 58 K C 2.210 178.659 176.600 -0.252 0.000 1.050 58 K CA 2.043 58.093 56.287 -0.395 0.000 0.929 58 K CB -1.327 30.899 32.500 -0.455 0.000 0.714 58 K HN 0.464 nan 8.250 nan 0.000 0.443 59 S N 1.457 117.012 115.700 -0.241 0.000 2.365 59 S HA -0.266 4.202 4.470 -0.003 0.000 0.225 59 S C 2.183 176.677 174.600 -0.176 0.000 1.039 59 S CA 1.647 59.691 58.200 -0.259 0.000 1.033 59 S CB -0.454 62.562 63.200 -0.307 0.000 0.887 59 S HN 0.484 nan 8.310 nan 0.000 0.447 60 E N 0.223 120.305 120.200 -0.196 0.000 2.150 60 E HA -0.122 4.227 4.350 -0.003 0.000 0.193 60 E C 2.053 178.308 176.600 -0.575 0.000 0.985 60 E CA 1.104 57.348 56.400 -0.259 0.000 0.814 60 E CB -0.182 29.456 29.700 -0.104 0.000 0.752 60 E HN 0.531 nan 8.360 nan 0.000 0.466 61 L N 0.916 121.889 121.223 -0.418 0.000 2.027 61 L HA -0.123 4.216 4.340 -0.003 0.000 0.206 61 L C 2.234 178.976 176.870 -0.212 0.000 1.074 61 L CA 1.472 56.091 54.840 -0.368 0.000 0.745 61 L CB -0.543 41.410 42.059 -0.176 0.000 0.898 61 L HN 0.155 nan 8.230 nan 0.000 0.433 62 L N -2.204 118.930 121.223 -0.148 0.000 2.131 62 L HA -0.217 4.121 4.340 -0.003 0.000 0.210 62 L C 2.313 178.934 176.870 -0.415 0.000 1.092 62 L CA 1.174 55.922 54.840 -0.154 0.000 0.759 62 L CB -0.894 41.116 42.059 -0.081 0.000 0.903 62 L HN 0.460 nan 8.230 nan 0.000 0.435 63 W N 1.459 122.414 121.300 -0.576 0.000 2.277 63 W HA -0.295 4.363 4.660 -0.003 0.000 0.330 63 W C 2.437 178.743 176.519 -0.355 0.000 1.263 63 W CA 1.629 58.581 57.345 -0.655 0.000 1.211 63 W CB -0.871 28.339 29.460 -0.417 0.000 1.167 63 W HN 0.021 nan 8.180 nan 0.000 0.459 64 F N 0.076 119.862 119.950 -0.274 0.000 2.111 64 F HA -0.267 4.258 4.527 -0.003 0.000 0.300 64 F C 2.253 177.961 175.800 -0.154 0.000 1.088 64 F CA 1.433 59.154 58.000 -0.466 0.000 1.243 64 F CB -2.034 36.545 39.000 -0.702 0.000 0.996 64 F HN -0.087 nan 8.300 nan 0.000 0.483 65 L N -0.861 120.492 121.223 0.216 0.000 2.456 65 L HA -0.157 4.182 4.340 -0.003 0.000 0.224 65 L C 1.907 178.998 176.870 0.369 0.000 1.148 65 L CA 1.572 56.653 54.840 0.401 0.000 0.825 65 L CB -1.144 41.130 42.059 0.359 0.000 0.937 65 L HN 0.121 nan 8.230 nan 0.000 0.450 66 H N -1.026 118.025 119.070 -0.032 0.000 2.592 66 H HA 0.363 4.917 4.556 -0.003 0.000 0.265 66 H C 1.677 176.887 175.328 -0.195 0.000 0.955 66 H CA -0.065 55.897 56.048 -0.143 0.000 1.175 66 H CB 0.073 29.660 29.762 -0.291 0.000 1.433 66 H HN 0.197 nan 8.280 nan 0.000 0.537 67 G N 1.752 110.515 108.800 -0.063 0.000 2.179 67 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.257 67 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.257 67 G C -0.080 174.656 174.900 -0.272 0.000 1.010 67 G CA 0.595 45.604 45.100 -0.152 0.000 0.736 67 G HN 0.624 nan 8.290 nan 0.000 0.513 68 D N -1.061 119.101 120.400 -0.397 0.000 2.264 68 D HA 0.558 5.197 4.640 -0.003 0.000 0.249 68 D C 1.186 176.947 176.300 -0.899 0.000 1.070 68 D CA 0.120 53.842 54.000 -0.463 0.000 0.912 68 D CB 1.055 41.769 40.800 -0.145 0.000 1.193 68 D HN 0.230 nan 8.370 nan 0.000 0.427 69 T N -0.432 113.847 114.554 -0.459 0.000 3.182 69 T HA 0.189 4.537 4.350 -0.003 0.000 0.277 69 T C 0.226 175.030 174.700 0.174 0.000 1.013 69 T CA -0.775 61.081 62.100 -0.406 0.000 0.900 69 T CB -0.439 68.253 68.868 -0.293 0.000 1.098 69 T HN 0.414 nan 8.240 nan 0.000 0.543 70 N N 1.540 120.484 118.700 0.407 0.000 2.446 70 N HA 0.241 4.979 4.740 -0.003 0.000 0.265 70 N C 0.846 176.613 175.510 0.428 0.000 0.975 70 N CA -0.570 52.701 53.050 0.368 0.000 0.928 70 N CB 1.104 39.714 38.487 0.204 0.000 1.160 70 N HN -0.086 nan 8.380 nan 0.000 0.495 71 I N 3.250 123.976 120.570 0.260 0.000 2.479 71 I HA -0.278 3.890 4.170 -0.003 0.000 0.258 71 I C 2.402 178.516 176.117 -0.005 0.000 1.165 71 I CA 0.940 62.277 61.300 0.062 0.000 1.422 71 I CB -0.786 37.307 38.000 0.155 0.000 1.087 71 I HN 0.680 nan 8.210 nan 0.000 0.441 72 R N 0.921 121.457 120.500 0.061 0.000 2.122 72 R HA -0.284 4.055 4.340 -0.003 0.000 0.236 72 R C 2.517 178.848 176.300 0.051 0.000 1.129 72 R CA 2.294 58.414 56.100 0.032 0.000 0.925 72 R CB -0.903 29.431 30.300 0.058 0.000 0.850 72 R HN 0.221 nan 8.270 nan 0.000 0.431 73 F N 0.705 120.658 119.950 0.006 0.000 2.147 73 F HA -0.261 4.265 4.527 -0.003 0.000 0.301 73 F C 1.817 177.594 175.800 -0.040 0.000 1.084 73 F CA 1.303 59.335 58.000 0.053 0.000 1.268 73 F CB -0.131 38.969 39.000 0.166 0.000 1.009 73 F HN 0.125 nan 8.300 nan 0.000 0.486 74 L N -0.429 120.705 121.223 -0.148 0.000 2.056 74 L HA -0.201 4.138 4.340 -0.003 0.000 0.207 74 L C 2.309 179.023 176.870 -0.260 0.000 1.078 74 L CA 1.229 55.878 54.840 -0.318 0.000 0.749 74 L CB -1.483 40.256 42.059 -0.533 0.000 0.901 74 L HN 0.168 nan 8.230 nan 0.000 0.433 75 L N 0.018 121.103 121.223 -0.231 0.000 1.994 75 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 75 L C 2.502 179.230 176.870 -0.237 0.000 1.071 75 L CA 1.644 56.330 54.840 -0.258 0.000 0.745 75 L CB -1.532 40.430 42.059 -0.163 0.000 0.892 75 L HN 0.561 nan 8.230 nan 0.000 0.431 76 Q N -1.343 118.322 119.800 -0.225 0.000 2.591 76 Q HA -0.185 4.153 4.340 -0.003 0.000 0.219 76 Q C 0.407 176.091 176.000 -0.526 0.000 0.981 76 Q CA 1.235 56.844 55.803 -0.323 0.000 0.945 76 Q CB -0.440 28.105 28.738 -0.321 0.000 0.985 76 Q HN 0.573 nan 8.270 nan 0.000 0.542 77 H N -0.342 118.525 119.070 -0.340 0.000 3.078 77 H HA 0.353 4.907 4.556 -0.003 0.000 0.263 77 H C -0.392 174.793 175.328 -0.238 0.000 1.177 77 H CA -0.447 55.419 56.048 -0.302 0.000 1.128 77 H CB 0.913 30.455 29.762 -0.367 0.000 1.623 77 H HN 0.080 nan 8.280 nan 0.000 0.592 78 R N 1.120 121.509 120.500 -0.185 0.000 3.390 78 R HA -0.135 4.204 4.340 -0.003 0.000 0.280 78 R C -0.985 175.173 176.300 -0.236 0.000 1.126 78 R CA 0.204 56.190 56.100 -0.191 0.000 0.757 78 R CB -2.106 28.154 30.300 -0.067 0.000 1.296 78 R HN 0.397 nan 8.270 nan 0.000 0.431 79 N N 0.574 119.046 118.700 -0.379 0.000 2.491 79 N HA 0.155 4.894 4.740 -0.003 0.000 0.274 79 N C -0.097 175.194 175.510 -0.365 0.000 1.023 79 N CA -0.438 52.462 53.050 -0.251 0.000 0.902 79 N CB 0.674 39.065 38.487 -0.159 0.000 1.267 79 N HN 0.175 nan 8.380 nan 0.000 0.503 80 H N 3.990 123.046 119.070 -0.023 0.000 2.488 80 H HA 0.262 4.816 4.556 -0.003 0.000 0.294 80 H C 1.074 176.403 175.328 0.001 0.000 1.088 80 H CA -0.095 55.944 56.048 -0.015 0.000 1.086 80 H CB 0.779 30.509 29.762 -0.054 0.000 1.569 80 H HN 0.505 nan 8.280 nan 0.000 0.548 81 I N -0.818 119.791 120.570 0.064 0.000 2.761 81 I HA -0.157 4.012 4.170 -0.003 0.000 0.261 81 I C 0.908 177.007 176.117 -0.029 0.000 1.198 81 I CA 1.234 62.526 61.300 -0.014 0.000 1.482 81 I CB 0.198 38.160 38.000 -0.064 0.000 1.100 81 I HN 0.240 nan 8.210 nan 0.000 0.445 82 W N -0.343 120.975 121.300 0.029 0.000 2.846 82 W HA 0.176 4.834 4.660 -0.003 0.000 0.391 82 W C 1.509 178.148 176.519 0.201 0.000 1.011 82 W CA -0.513 56.925 57.345 0.154 0.000 1.832 82 W CB -0.007 29.535 29.460 0.136 0.000 1.151 82 W HN -0.069 nan 8.180 nan 0.000 0.582 83 D N 0.763 121.357 120.400 0.323 0.000 2.149 83 D HA -0.249 4.390 4.640 -0.003 0.000 0.194 83 D C 1.877 178.358 176.300 0.302 0.000 1.001 83 D CA 1.594 55.784 54.000 0.317 0.000 0.849 83 D CB -0.054 40.872 40.800 0.210 0.000 0.939 83 D HN 0.289 nan 8.370 nan 0.000 0.449 84 E N -0.944 119.391 120.200 0.226 0.000 2.051 84 E HA -0.153 4.196 4.350 -0.003 0.000 0.192 84 E C 2.093 178.798 176.600 0.174 0.000 0.991 84 E CA 0.801 57.287 56.400 0.144 0.000 0.799 84 E CB -0.146 29.567 29.700 0.021 0.000 0.748 84 E HN 0.439 nan 8.360 nan 0.000 0.449 85 W N 0.294 121.774 121.300 0.300 0.000 2.467 85 W HA -0.036 4.622 4.660 -0.004 0.000 0.275 85 W C 2.370 179.033 176.519 0.239 0.000 1.239 85 W CA 0.665 58.179 57.345 0.281 0.000 1.266 85 W CB 0.054 29.710 29.460 0.326 0.000 1.112 85 W HN 0.161 nan 8.180 nan 0.000 0.576 86 A N 0.020 123.147 122.820 0.512 0.000 1.841 86 A HA -0.198 4.120 4.320 -0.003 0.000 0.214 86 A C 1.697 179.336 177.584 0.091 0.000 1.195 86 A CA 1.384 53.681 52.037 0.433 0.000 0.611 86 A CB -1.389 17.978 19.000 0.611 0.000 0.835 86 A HN 0.289 nan 8.150 nan 0.000 0.443 87 F N 0.926 120.580 119.950 -0.493 0.000 2.043 87 F HA -0.282 4.244 4.527 -0.002 0.000 0.297 87 F C 2.338 177.870 175.800 -0.447 0.000 1.118 87 F CA 2.510 59.920 58.000 -0.984 0.000 1.202 87 F CB -0.302 38.243 39.000 -0.759 0.000 0.965 87 F HN 0.334 nan 8.300 nan 0.000 0.482 88 E N 0.880 120.991 120.200 -0.149 0.000 2.119 88 E HA -0.333 4.016 4.350 -0.003 0.000 0.221 88 E C 1.634 178.188 176.600 -0.077 0.000 1.062 88 E CA 2.017 58.407 56.400 -0.016 0.000 0.894 88 E CB -0.559 29.300 29.700 0.265 0.000 0.785 88 E HN 0.370 nan 8.360 nan 0.000 0.472 89 K N -0.184 120.259 120.400 0.072 0.000 2.790 89 K HA -0.031 4.288 4.320 -0.003 0.000 0.229 89 K C 0.989 177.609 176.600 0.033 0.000 1.040 89 K CA -0.083 56.260 56.287 0.095 0.000 1.211 89 K CB -0.255 32.373 32.500 0.215 0.000 1.002 89 K HN 0.371 nan 8.250 nan 0.000 0.479 90 W N -0.281 120.749 121.300 -0.450 0.000 2.661 90 W HA 0.006 4.666 4.660 0.000 0.000 0.288 90 W C 0.767 176.882 176.519 -0.672 0.000 1.014 90 W CA 0.173 57.116 57.345 -0.670 0.000 1.396 90 W CB 0.258 29.346 29.460 -0.619 0.000 0.963 90 W HN -0.042 nan 8.180 nan 0.000 0.584 91 V N 1.689 120.967 119.914 -1.059 0.000 2.719 91 V HA -0.074 4.045 4.120 -0.003 0.000 0.252 91 V C 1.598 177.419 176.094 -0.454 0.000 1.065 91 V CA 2.198 63.783 62.300 -1.192 0.000 1.086 91 V CB -0.411 30.799 31.823 -1.022 0.000 0.700 91 V HN 0.053 nan 8.190 nan 0.000 0.467 92 K N 2.095 122.324 120.400 -0.285 0.000 2.358 92 K HA 0.334 4.652 4.320 -0.003 0.000 0.200 92 K C 0.793 177.361 176.600 -0.054 0.000 1.030 92 K CA 0.587 56.812 56.287 -0.104 0.000 1.097 92 K CB -0.421 32.055 32.500 -0.039 0.000 0.862 92 K HN 0.635 nan 8.250 nan 0.000 0.534 93 S N 2.002 117.654 115.700 -0.080 0.000 2.560 93 S HA -0.044 4.425 4.470 -0.003 0.000 0.284 93 S C 0.904 175.520 174.600 0.028 0.000 1.327 93 S CA -0.176 58.048 58.200 0.041 0.000 1.055 93 S CB 0.670 63.950 63.200 0.134 0.000 0.868 93 S HN 0.425 nan 8.310 nan 0.000 0.506 94 D N 0.603 121.049 120.400 0.077 0.000 2.397 94 D HA -0.243 4.396 4.640 -0.003 0.000 0.219 94 D C 0.899 177.231 176.300 0.054 0.000 0.975 94 D CA 1.138 55.172 54.000 0.057 0.000 0.940 94 D CB -0.115 40.727 40.800 0.071 0.000 0.884 94 D HN 0.771 nan 8.370 nan 0.000 0.505 95 E N -1.192 119.054 120.200 0.078 0.000 2.526 95 E HA -0.026 4.323 4.350 -0.003 0.000 0.208 95 E C -0.103 176.476 176.600 -0.035 0.000 0.997 95 E CA -0.528 55.938 56.400 0.110 0.000 0.961 95 E CB 0.176 30.070 29.700 0.325 0.000 1.030 95 E HN 0.282 nan 8.360 nan 0.000 0.483 101 M N 2.132 121.930 119.600 0.330 0.000 2.818 101 M HA 0.009 4.487 4.480 -0.003 0.000 0.226 101 M C 0.269 176.674 176.300 0.175 0.000 1.050 101 M CA 0.938 56.366 55.300 0.213 0.000 1.059 101 M CB -1.294 31.366 32.600 0.102 0.000 1.634 101 M HN 0.154 nan 8.290 nan 0.000 0.545 102 T N -1.014 113.632 114.554 0.153 0.000 2.902 102 T HA 0.010 4.358 4.350 -0.003 0.000 0.301 102 T C 0.470 175.253 174.700 0.137 0.000 1.012 102 T CA -0.522 61.648 62.100 0.117 0.000 1.151 102 T CB 0.514 69.427 68.868 0.074 0.000 0.946 102 T HN 0.355 nan 8.240 nan 0.000 0.542 103 D N 1.567 122.043 120.400 0.126 0.000 2.886 103 D HA -0.219 4.419 4.640 -0.003 0.000 0.221 103 D C 0.234 176.581 176.300 0.080 0.000 1.227 103 D CA 0.703 54.741 54.000 0.062 0.000 0.746 103 D CB -1.187 39.598 40.800 -0.024 0.000 0.935 103 D HN 0.717 nan 8.370 nan 0.000 0.399 104 F N -0.672 119.270 119.950 -0.013 0.000 2.558 104 F HA 0.297 4.822 4.527 -0.003 0.000 0.298 104 F C 1.883 177.632 175.800 -0.086 0.000 1.119 104 F CA 0.505 58.475 58.000 -0.051 0.000 1.451 104 F CB -0.607 38.223 39.000 -0.283 0.000 1.091 104 F HN 0.100 nan 8.300 nan 0.000 0.563 105 G N 0.719 108.950 108.800 -0.949 0.000 2.496 105 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.214 105 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.214 105 G C 1.462 176.153 174.900 -0.349 0.000 1.234 105 G CA 0.789 45.386 45.100 -0.837 0.000 0.807 105 G HN 0.529 nan 8.290 nan 0.000 0.543 106 H N 0.940 119.839 119.070 -0.285 0.000 2.518 106 H HA -0.062 4.494 4.556 -0.000 0.000 0.292 106 H C 1.045 176.285 175.328 -0.147 0.000 1.068 106 H CA 1.400 57.343 56.048 -0.174 0.000 1.275 106 H CB 0.318 30.003 29.762 -0.129 0.000 1.375 106 H HN 0.404 nan 8.280 nan 0.000 0.563 107 R N -0.517 119.945 120.500 -0.064 0.000 2.638 107 R HA 0.211 4.549 4.340 -0.003 0.000 0.269 107 R C 0.171 176.431 176.300 -0.068 0.000 1.393 107 R CA -0.166 55.864 56.100 -0.117 0.000 1.531 107 R CB -0.127 30.040 30.300 -0.223 0.000 1.327 107 R HN -0.189 nan 8.270 nan 0.000 0.709 108 S N 0.522 116.241 115.700 0.032 0.000 2.548 108 S HA -0.013 4.455 4.470 -0.003 0.000 0.215 108 S C 0.449 175.166 174.600 0.195 0.000 0.976 108 S CA 0.247 58.580 58.200 0.220 0.000 0.908 108 S CB 0.275 63.603 63.200 0.212 0.000 0.781 108 S HN 0.640 nan 8.310 nan 0.000 0.519 109 Q N 1.459 121.305 119.800 0.077 0.000 2.182 109 Q HA 0.325 4.663 4.340 -0.003 0.000 0.305 109 Q C -0.555 175.459 176.000 0.024 0.000 0.880 109 Q CA -0.562 55.274 55.803 0.056 0.000 1.131 109 Q CB 0.140 28.895 28.738 0.030 0.000 1.237 109 Q HN 0.455 nan 8.270 nan 0.000 0.447 115 A N 0.755 123.648 122.820 0.122 0.000 2.209 115 A HA 0.406 4.725 4.320 -0.003 0.000 0.212 115 A C 1.910 179.343 177.584 -0.252 0.000 1.158 115 A CA 1.380 53.349 52.037 -0.113 0.000 0.742 115 A CB -0.958 17.928 19.000 -0.190 0.000 0.790 115 A HN 0.569 nan 8.150 nan 0.000 0.472 116 A N -0.435 122.313 122.820 -0.121 0.000 2.081 116 A HA 0.256 4.575 4.320 -0.003 0.000 0.214 116 A C 2.034 179.574 177.584 -0.073 0.000 1.158 116 A CA 1.217 53.202 52.037 -0.086 0.000 0.724 116 A CB -0.464 18.513 19.000 -0.039 0.000 0.826 116 A HN 0.853 nan 8.150 nan 0.000 0.463 117 V N -3.535 116.307 119.914 -0.121 0.000 2.492 117 V HA -0.051 4.068 4.120 -0.003 0.000 0.241 117 V C 2.244 178.295 176.094 -0.072 0.000 1.041 117 V CA 1.381 63.617 62.300 -0.108 0.000 1.057 117 V CB -1.514 30.221 31.823 -0.147 0.000 0.711 117 V HN 0.429 nan 8.190 nan 0.000 0.468 118 Y N 2.574 122.675 120.300 -0.332 0.000 2.049 118 Y HA -0.240 4.309 4.550 -0.001 0.000 0.277 118 Y C 2.562 178.395 175.900 -0.111 0.000 1.143 118 Y CA 2.249 60.208 58.100 -0.235 0.000 1.115 118 Y CB -1.277 37.050 38.460 -0.222 0.000 0.975 118 Y HN 0.390 nan 8.280 nan 0.000 0.487 119 H N 0.229 119.004 119.070 -0.492 0.000 2.566 119 H HA -0.039 4.515 4.556 -0.003 0.000 0.285 119 H C 1.857 176.999 175.328 -0.310 0.000 1.041 119 H CA 1.285 57.021 56.048 -0.520 0.000 1.207 119 H CB -0.020 29.542 29.762 -0.332 0.000 1.353 119 H HN 0.431 nan 8.280 nan 0.000 0.604 120 E N -0.539 119.604 120.200 -0.094 0.000 2.354 120 E HA -0.016 4.333 4.350 -0.003 0.000 0.203 120 E C 1.508 178.119 176.600 0.017 0.000 0.841 120 E CA 0.187 56.565 56.400 -0.037 0.000 1.046 120 E CB 0.510 30.206 29.700 -0.006 0.000 1.040 120 E HN 0.254 nan 8.360 nan 0.000 0.504 121 E N 0.490 120.732 120.200 0.070 0.000 2.418 121 E HA 0.007 4.355 4.350 -0.003 0.000 0.197 121 E C 1.790 178.563 176.600 0.289 0.000 1.026 121 E CA 0.443 56.988 56.400 0.242 0.000 0.862 121 E CB 0.001 29.908 29.700 0.346 0.000 0.799 121 E HN 0.139 nan 8.360 nan 0.000 0.518 122 M N -1.418 118.112 119.600 -0.117 0.000 2.486 122 M HA 0.172 4.650 4.480 -0.003 0.000 0.264 122 M C 1.703 177.964 176.300 -0.065 0.000 1.125 122 M CA 0.900 55.974 55.300 -0.375 0.000 1.144 122 M CB 0.317 32.321 32.600 -0.992 0.000 1.353 122 M HN 0.156 nan 8.290 nan 0.000 0.466 123 A N 0.412 123.190 122.820 -0.071 0.000 2.016 123 A HA -0.036 4.283 4.320 -0.003 0.000 0.217 123 A C 1.998 179.620 177.584 0.062 0.000 1.162 123 A CA 0.960 52.986 52.037 -0.018 0.000 0.662 123 A CB -0.296 18.666 19.000 -0.063 0.000 0.812 123 A HN 0.455 nan 8.150 nan 0.000 0.450 124 K N -1.126 119.342 120.400 0.113 0.000 1.984 124 K HA -0.116 4.202 4.320 -0.003 0.000 0.209 124 K C 1.772 178.430 176.600 0.097 0.000 1.046 124 K CA 1.588 57.941 56.287 0.109 0.000 0.934 124 K CB -0.434 32.170 32.500 0.173 0.000 0.717 124 K HN 0.462 nan 8.250 nan 0.000 0.438 125 F N 2.944 122.930 119.950 0.061 0.000 2.063 125 F HA -0.331 4.195 4.527 -0.002 0.000 0.298 125 F C 1.726 177.578 175.800 0.087 0.000 1.109 125 F CA 1.993 60.011 58.000 0.029 0.000 1.212 125 F CB -0.350 38.775 39.000 0.208 0.000 0.973 125 F HN 0.080 nan 8.300 nan 0.000 0.480 126 D N -0.057 120.479 120.400 0.228 0.000 2.158 126 D HA -0.195 4.444 4.640 -0.003 0.000 0.197 126 D C 1.811 178.104 176.300 -0.012 0.000 0.995 126 D CA 1.852 55.913 54.000 0.102 0.000 0.846 126 D CB -0.382 40.513 40.800 0.158 0.000 0.941 126 D HN 0.457 nan 8.370 nan 0.000 0.456 127 D N -1.105 119.291 120.400 -0.006 0.000 2.216 127 D HA 0.090 4.729 4.640 -0.003 0.000 0.208 127 D C 2.018 178.312 176.300 -0.010 0.000 0.960 127 D CA 0.294 54.302 54.000 0.013 0.000 0.861 127 D CB 0.293 41.123 40.800 0.050 0.000 0.985 127 D HN -0.063 nan 8.370 nan 0.000 0.493 128 R N -0.175 120.232 120.500 -0.155 0.000 2.091 128 R HA -0.112 4.227 4.340 -0.003 0.000 0.238 128 R C 2.160 178.412 176.300 -0.081 0.000 1.136 128 R CA 0.990 56.898 56.100 -0.320 0.000 0.959 128 R CB -0.361 29.361 30.300 -0.964 0.000 0.856 128 R HN 0.119 nan 8.270 nan 0.000 0.437 129 V N 1.011 120.936 119.914 0.018 0.000 2.490 129 V HA -0.210 3.909 4.120 -0.003 0.000 0.250 129 V C 2.004 178.056 176.094 -0.070 0.000 1.061 129 V CA 1.193 63.503 62.300 0.017 0.000 1.064 129 V CB -0.374 31.291 31.823 -0.263 0.000 0.670 129 V HN 0.279 nan 8.190 nan 0.000 0.461 130 L N -0.618 120.518 121.223 -0.145 0.000 2.376 130 L HA -0.049 4.289 4.340 -0.003 0.000 0.219 130 L C 1.750 178.274 176.870 -0.577 0.000 1.133 130 L CA 2.070 56.707 54.840 -0.338 0.000 0.816 130 L CB -0.801 41.022 42.059 -0.393 0.000 0.933 130 L HN 0.552 nan 8.230 nan 0.000 0.449 131 H N -4.043 115.014 119.070 -0.022 0.000 3.329 131 H HA 0.214 4.768 4.556 -0.003 0.000 0.234 131 H C 0.123 175.448 175.328 -0.005 0.000 0.957 131 H CA -0.253 55.785 56.048 -0.017 0.000 1.066 131 H CB 0.241 29.984 29.762 -0.031 0.000 1.435 131 H HN 0.045 nan 8.280 nan 0.000 0.513 132 D N 1.779 122.245 120.400 0.111 0.000 2.344 132 D HA -0.028 4.610 4.640 -0.003 0.000 0.253 132 D C 0.224 176.585 176.300 0.103 0.000 1.255 132 D CA 0.183 54.237 54.000 0.090 0.000 0.894 132 D CB 0.707 41.540 40.800 0.055 0.000 1.067 132 D HN 0.158 nan 8.370 nan 0.000 0.492 133 D N 3.027 123.469 120.400 0.070 0.000 2.103 133 D HA -0.169 4.470 4.640 -0.003 0.000 0.190 133 D C 1.775 178.102 176.300 0.045 0.000 0.997 133 D CA 1.993 56.022 54.000 0.048 0.000 0.833 133 D CB -0.070 40.751 40.800 0.035 0.000 0.961 133 D HN 0.564 nan 8.370 nan 0.000 0.447 134 A N -0.874 121.980 122.820 0.057 0.000 2.121 134 A HA -0.073 4.246 4.320 -0.003 0.000 0.218 134 A C 1.893 179.507 177.584 0.051 0.000 1.154 134 A CA 0.688 52.749 52.037 0.040 0.000 0.679 134 A CB -0.712 18.316 19.000 0.047 0.000 0.795 134 A HN 0.339 nan 8.150 nan 0.000 0.458 135 F N -0.070 119.844 119.950 -0.060 0.000 2.374 135 F HA 0.279 4.804 4.527 -0.003 0.000 0.291 135 F C 2.363 178.104 175.800 -0.098 0.000 1.084 135 F CA 0.783 58.742 58.000 -0.068 0.000 1.413 135 F CB -0.185 38.775 39.000 -0.068 0.000 1.099 135 F HN 0.216 nan 8.300 nan 0.000 0.534 136 A N 1.050 123.851 122.820 -0.031 0.000 1.851 136 A HA -0.140 4.178 4.320 -0.003 0.000 0.216 136 A C 2.373 179.861 177.584 -0.159 0.000 1.195 136 A CA 1.973 53.934 52.037 -0.127 0.000 0.622 136 A CB -1.670 17.317 19.000 -0.022 0.000 0.831 136 A HN 0.493 nan 8.150 nan 0.000 0.444 137 A N -1.180 121.574 122.820 -0.109 0.000 2.076 137 A HA -0.170 4.148 4.320 -0.003 0.000 0.220 137 A C 2.129 179.613 177.584 -0.167 0.000 1.160 137 A CA 1.941 53.917 52.037 -0.101 0.000 0.653 137 A CB -0.318 18.641 19.000 -0.068 0.000 0.801 137 A HN 0.531 nan 8.150 nan 0.000 0.455 138 K N -2.414 117.802 120.400 -0.307 0.000 2.214 138 K HA 0.109 4.427 4.320 -0.003 0.000 0.201 138 K C 1.149 177.468 176.600 -0.469 0.000 1.049 138 K CA 1.028 57.022 56.287 -0.488 0.000 0.978 138 K CB 0.074 32.078 32.500 -0.827 0.000 0.842 138 K HN 0.689 nan 8.250 nan 0.000 0.474 139 Y N -1.287 118.833 120.300 -0.300 0.000 2.430 139 Y HA 0.138 4.687 4.550 -0.003 0.000 0.248 139 Y C 2.016 177.828 175.900 -0.147 0.000 1.108 139 Y CA -0.183 57.763 58.100 -0.257 0.000 1.264 139 Y CB 0.879 38.976 38.460 -0.605 0.000 1.172 139 Y HN 0.091 nan 8.280 nan 0.000 0.520 140 G N -0.628 108.117 108.800 -0.091 0.000 2.494 140 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.216 140 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.216 140 G C 0.185 175.159 174.900 0.124 0.000 1.140 140 G CA 0.149 45.251 45.100 0.002 0.000 0.801 140 G HN 0.072 nan 8.290 nan 0.000 0.536 141 D N 0.848 121.296 120.400 0.080 0.000 2.344 141 D HA 0.129 4.767 4.640 -0.003 0.000 0.253 141 D C 1.279 177.645 176.300 0.110 0.000 1.255 141 D CA -0.449 53.599 54.000 0.080 0.000 0.894 141 D CB 1.113 41.916 40.800 0.006 0.000 1.067 141 D HN -0.171 nan 8.370 nan 0.000 0.492 142 L N 3.695 125.001 121.223 0.138 0.000 2.275 142 L HA 0.084 4.422 4.340 -0.003 0.000 0.215 142 L C 2.088 178.958 176.870 -0.000 0.000 1.119 142 L CA 1.445 56.356 54.840 0.119 0.000 0.790 142 L CB -1.212 40.942 42.059 0.159 0.000 0.919 142 L HN 0.826 nan 8.230 nan 0.000 0.443 143 G N -0.836 107.930 108.800 -0.057 0.000 4.163 143 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.300 143 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.300 143 G C 0.026 174.812 174.900 -0.189 0.000 1.488 143 G CA 0.035 45.064 45.100 -0.118 0.000 1.052 143 G HN 0.081 nan 8.290 nan 0.000 0.687 144 L N 2.148 123.247 121.223 -0.207 0.000 2.287 144 L HA 0.712 5.050 4.340 -0.003 0.000 0.280 144 L C 0.622 177.297 176.870 -0.324 0.000 1.055 144 L CA -0.251 54.425 54.840 -0.273 0.000 0.863 144 L CB 0.361 42.255 42.059 -0.275 0.000 1.245 144 L HN 1.378 nan 8.230 nan 0.000 0.432 145 V N -0.001 119.672 119.914 -0.401 0.000 3.301 145 V HA 0.357 4.475 4.120 -0.003 0.000 0.291 145 V C 0.807 176.504 176.094 -0.662 0.000 1.549 145 V CA -0.970 60.996 62.300 -0.556 0.000 1.061 145 V CB 0.826 32.336 31.823 -0.521 0.000 1.154 145 V HN 0.374 nan 8.190 nan 0.000 0.466 146 Y N 1.748 121.632 120.300 -0.693 0.000 2.132 146 Y HA -0.143 4.405 4.550 -0.002 0.000 0.280 146 Y C 2.585 177.927 175.900 -0.929 0.000 1.193 146 Y CA 3.010 60.474 58.100 -1.061 0.000 1.157 146 Y CB -0.996 36.231 38.460 -2.054 0.000 0.966 146 Y HN 0.929 nan 8.280 nan 0.000 0.511 147 G N -0.974 107.411 108.800 -0.692 0.000 2.442 147 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.219 147 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.219 147 G C 1.734 176.498 174.900 -0.228 0.000 1.141 147 G CA 1.387 46.218 45.100 -0.448 0.000 0.763 147 G HN 0.479 nan 8.290 nan 0.000 0.554 148 S N 0.756 116.308 115.700 -0.246 0.000 2.336 148 S HA -0.092 4.376 4.470 -0.003 0.000 0.216 148 S C 2.253 176.876 174.600 0.038 0.000 1.032 148 S CA 1.366 59.491 58.200 -0.124 0.000 0.973 148 S CB -0.519 62.568 63.200 -0.189 0.000 0.888 148 S HN 0.473 nan 8.310 nan 0.000 0.455 149 Q N 0.315 120.151 119.800 0.059 0.000 2.096 149 Q HA -0.110 4.228 4.340 -0.003 0.000 0.204 149 Q C 1.868 178.220 176.000 0.587 0.000 0.982 149 Q CA 1.692 57.730 55.803 0.391 0.000 0.850 149 Q CB -0.314 28.649 28.738 0.375 0.000 0.901 149 Q HN 0.567 nan 8.270 nan 0.000 0.422 150 W N 0.197 121.615 121.300 0.196 0.000 2.381 150 W HA -0.012 4.646 4.660 -0.002 0.000 0.301 150 W C 1.903 178.516 176.519 0.156 0.000 1.205 150 W CA 0.768 58.240 57.345 0.211 0.000 1.285 150 W CB 0.029 29.625 29.460 0.226 0.000 1.133 150 W HN 0.044 nan 8.180 nan 0.000 0.521 151 R N -1.600 119.099 120.500 0.331 0.000 2.419 151 R HA 0.381 4.719 4.340 -0.003 0.000 0.235 151 R C -0.037 176.318 176.300 0.092 0.000 0.899 151 R CA 0.648 56.840 56.100 0.152 0.000 1.048 151 R CB 0.545 30.871 30.300 0.044 0.000 1.182 151 R HN -0.050 nan 8.270 nan 0.000 0.544 152 A N 0.693 123.587 122.820 0.124 0.000 3.307 152 A HA 0.153 4.472 4.320 -0.003 0.000 0.289 152 A C -1.244 176.435 177.584 0.158 0.000 1.138 152 A CA -0.601 51.497 52.037 0.102 0.000 0.860 152 A CB 0.004 19.017 19.000 0.022 0.000 1.318 152 A HN 0.285 nan 8.150 nan 0.000 0.551 153 W N 3.015 124.332 121.300 0.028 0.000 2.368 153 W HA 0.250 4.909 4.660 -0.002 0.000 0.316 153 W C -0.316 176.229 176.519 0.042 0.000 1.375 153 W CA 0.520 57.886 57.345 0.035 0.000 1.261 153 W CB 0.145 29.625 29.460 0.033 0.000 1.298 153 W HN 0.716 nan 8.180 nan 0.000 0.539 154 H N 4.119 123.048 119.070 -0.235 0.000 2.722 154 H HA 0.123 4.678 4.556 -0.002 0.000 0.328 154 H C 0.827 176.140 175.328 -0.026 0.000 1.067 154 H CA 0.954 56.923 56.048 -0.131 0.000 1.447 154 H CB 1.087 30.725 29.762 -0.208 0.000 1.469 154 H HN 0.367 nan 8.280 nan 0.000 0.544 155 T N 0.246 114.600 114.554 -0.335 0.000 2.946 155 T HA 0.210 4.558 4.350 -0.003 0.000 0.295 155 T C 1.321 175.935 174.700 -0.144 0.000 1.143 155 T CA -0.052 61.987 62.100 -0.101 0.000 0.944 155 T CB 0.761 69.584 68.868 -0.076 0.000 1.800 155 T HN 0.484 nan 8.240 nan 0.000 0.590 156 S N -0.559 115.107 115.700 -0.057 0.000 2.370 156 S HA 0.184 4.653 4.470 -0.003 0.000 0.214 156 S C 1.351 175.921 174.600 -0.049 0.000 1.033 156 S CA 0.175 58.360 58.200 -0.026 0.000 0.941 156 S CB -0.488 62.716 63.200 0.007 0.000 0.886 156 S HN 0.600 nan 8.310 nan 0.000 0.521 157 K N 1.900 122.271 120.400 -0.049 0.000 3.358 157 K HA 0.246 4.565 4.320 -0.003 0.000 0.297 157 K C 0.687 177.236 176.600 -0.086 0.000 1.064 157 K CA 0.339 56.598 56.287 -0.046 0.000 1.144 157 K CB -1.045 31.438 32.500 -0.028 0.000 1.289 157 K HN 0.409 nan 8.250 nan 0.000 0.372 158 G N 0.984 109.693 108.800 -0.152 0.000 2.380 158 G HA2 -0.332 3.627 3.960 -0.003 0.000 0.298 158 G HA3 -0.332 3.627 3.960 -0.003 0.000 0.298 158 G C 0.061 174.817 174.900 -0.241 0.000 0.989 158 G CA 0.780 45.737 45.100 -0.238 0.000 0.836 158 G HN 0.520 nan 8.290 nan 0.000 0.511 159 D N -1.314 118.949 120.400 -0.229 0.000 2.549 159 D HA 0.737 5.376 4.640 -0.003 0.000 0.270 159 D C 0.285 176.503 176.300 -0.136 0.000 1.181 159 D CA -0.028 53.896 54.000 -0.127 0.000 1.070 159 D CB 1.488 42.249 40.800 -0.066 0.000 1.154 159 D HN -0.037 nan 8.370 nan 0.000 0.602 160 T N 0.312 114.844 114.554 -0.037 0.000 2.876 160 T HA 0.617 4.965 4.350 -0.003 0.000 0.289 160 T C -0.586 174.145 174.700 0.052 0.000 1.014 160 T CA -0.486 61.625 62.100 0.018 0.000 0.986 160 T CB 0.659 69.553 68.868 0.043 0.000 1.021 160 T HN 0.181 nan 8.240 nan 0.000 0.458 161 I N 2.802 123.444 120.570 0.120 0.000 2.436 161 I HA 0.305 4.474 4.170 -0.003 0.000 0.289 161 I C -0.538 175.652 176.117 0.123 0.000 1.010 161 I CA -0.741 60.625 61.300 0.109 0.000 1.098 161 I CB 1.909 39.968 38.000 0.099 0.000 1.266 161 I HN 0.536 nan 8.210 nan 0.000 0.434 162 D N 5.782 126.222 120.400 0.067 0.000 2.563 162 D HA 0.117 4.755 4.640 -0.003 0.000 0.222 162 D C 1.005 177.348 176.300 0.071 0.000 1.145 162 D CA 0.026 54.064 54.000 0.063 0.000 1.001 162 D CB 0.629 41.429 40.800 -0.001 0.000 1.049 162 D HN 0.456 nan 8.370 nan 0.000 0.515 163 Q N 0.859 120.706 119.800 0.079 0.000 2.062 163 Q HA -0.205 4.133 4.340 -0.003 0.000 0.209 163 Q C 1.602 177.637 176.000 0.059 0.000 0.996 163 Q CA 1.259 57.076 55.803 0.022 0.000 0.859 163 Q CB -0.015 28.708 28.738 -0.025 0.000 0.920 163 Q HN 0.475 nan 8.270 nan 0.000 0.415 164 L N 0.333 121.632 121.223 0.126 0.000 2.046 164 L HA -0.057 4.281 4.340 -0.003 0.000 0.208 164 L C 2.033 179.041 176.870 0.231 0.000 1.077 164 L CA 2.280 57.227 54.840 0.178 0.000 0.747 164 L CB -1.169 41.052 42.059 0.270 0.000 0.896 164 L HN 0.198 nan 8.230 nan 0.000 0.432 165 G N -0.640 108.326 108.800 0.277 0.000 2.545 165 G HA2 -0.327 3.632 3.960 -0.003 0.000 0.217 165 G HA3 -0.327 3.632 3.960 -0.003 0.000 0.217 165 G C 1.280 176.267 174.900 0.145 0.000 1.218 165 G CA 0.968 46.245 45.100 0.294 0.000 0.787 165 G HN 0.460 nan 8.290 nan 0.000 0.571 166 D N 0.232 120.683 120.400 0.085 0.000 2.116 166 D HA -0.127 4.511 4.640 -0.003 0.000 0.193 166 D C 2.767 179.083 176.300 0.028 0.000 0.998 166 D CA 1.260 55.285 54.000 0.043 0.000 0.836 166 D CB -0.692 40.120 40.800 0.021 0.000 0.951 166 D HN 0.215 nan 8.370 nan 0.000 0.449 167 V N 1.414 121.347 119.914 0.032 0.000 2.332 167 V HA -0.231 3.887 4.120 -0.003 0.000 0.248 167 V C 2.577 178.638 176.094 -0.054 0.000 1.055 167 V CA 1.176 63.485 62.300 0.014 0.000 1.038 167 V CB -0.409 31.454 31.823 0.067 0.000 0.651 167 V HN 0.182 nan 8.190 nan 0.000 0.450 168 I N -0.255 120.281 120.570 -0.057 0.000 2.226 168 I HA -0.226 3.943 4.170 -0.003 0.000 0.245 168 I C 2.607 178.659 176.117 -0.108 0.000 1.100 168 I CA 1.518 62.734 61.300 -0.139 0.000 1.374 168 I CB -0.355 37.561 38.000 -0.140 0.000 1.057 168 I HN 0.290 nan 8.210 nan 0.000 0.413 169 E N 0.727 120.899 120.200 -0.047 0.000 2.118 169 E HA -0.294 4.055 4.350 -0.003 0.000 0.195 169 E C 2.042 178.599 176.600 -0.071 0.000 0.992 169 E CA 1.291 57.660 56.400 -0.051 0.000 0.804 169 E CB -0.121 29.570 29.700 -0.016 0.000 0.741 169 E HN 0.296 nan 8.360 nan 0.000 0.458 170 Q N -0.261 119.512 119.800 -0.045 0.000 2.291 170 Q HA 0.005 4.343 4.340 -0.003 0.000 0.205 170 Q C 1.780 177.746 176.000 -0.055 0.000 0.970 170 Q CA 0.988 56.780 55.803 -0.019 0.000 0.876 170 Q CB -0.091 28.661 28.738 0.025 0.000 0.935 170 Q HN 0.412 nan 8.270 nan 0.000 0.455 171 I N -0.494 120.011 120.570 -0.109 0.000 2.286 171 I HA -0.229 3.939 4.170 -0.003 0.000 0.245 171 I C 1.862 177.884 176.117 -0.159 0.000 1.104 171 I CA 0.889 62.104 61.300 -0.143 0.000 1.397 171 I CB -0.086 37.776 38.000 -0.231 0.000 1.072 171 I HN 0.092 nan 8.210 nan 0.000 0.417 172 K N 0.463 120.766 120.400 -0.161 0.000 2.009 172 K HA -0.138 4.180 4.320 -0.003 0.000 0.210 172 K C 2.093 178.564 176.600 -0.216 0.000 1.049 172 K CA 1.994 58.179 56.287 -0.171 0.000 0.929 172 K CB -0.516 31.896 32.500 -0.147 0.000 0.714 172 K HN 0.205 nan 8.250 nan 0.000 0.440 173 T N -0.276 114.131 114.554 -0.245 0.000 2.614 173 T HA -0.100 4.249 4.350 -0.003 0.000 0.263 173 T C 0.153 174.462 174.700 -0.651 0.000 1.055 173 T CA 1.425 63.256 62.100 -0.449 0.000 1.162 173 T CB -0.210 68.412 68.868 -0.409 0.000 0.863 173 T HN 0.305 nan 8.240 nan 0.000 0.414 174 H N 0.088 119.092 119.070 -0.110 0.000 2.448 174 H HA 0.300 4.855 4.556 -0.003 0.000 0.237 174 H C -2.096 173.147 175.328 -0.141 0.000 1.391 174 H CA -1.716 54.261 56.048 -0.119 0.000 1.477 174 H CB 1.269 30.993 29.762 -0.063 0.000 1.520 174 H HN 0.141 nan 8.280 nan 0.000 0.502 175 P HA -0.220 nan 4.420 nan 0.000 0.218 175 P C 0.306 177.569 177.300 -0.062 0.000 1.146 175 P CA 1.348 64.323 63.100 -0.207 0.000 0.813 175 P CB 0.130 31.563 31.700 -0.445 0.000 0.778 176 Y N -1.533 118.740 120.300 -0.044 0.000 2.493 176 Y HA 0.268 4.816 4.550 -0.003 0.000 0.275 176 Y C 1.301 177.158 175.900 -0.071 0.000 1.183 176 Y CA -1.140 56.899 58.100 -0.101 0.000 1.258 176 Y CB -1.096 37.311 38.460 -0.088 0.000 1.108 176 Y HN -0.138 nan 8.280 nan 0.000 0.521 177 S N 0.950 116.711 115.700 0.101 0.000 2.568 177 S HA 0.064 4.532 4.470 -0.003 0.000 0.282 177 S C 1.103 175.737 174.600 0.056 0.000 1.338 177 S CA -0.370 57.865 58.200 0.059 0.000 1.045 177 S CB 0.613 63.843 63.200 0.051 0.000 0.873 177 S HN 0.524 nan 8.310 nan 0.000 0.516 178 R N 2.239 122.767 120.500 0.045 0.000 2.426 178 R HA 0.250 4.588 4.340 -0.003 0.000 0.263 178 R C 0.835 177.164 176.300 0.047 0.000 0.961 178 R CA 0.087 56.226 56.100 0.064 0.000 1.086 178 R CB 0.155 30.486 30.300 0.052 0.000 1.186 178 R HN 0.522 nan 8.270 nan 0.000 0.537 179 R N 0.451 120.974 120.500 0.037 0.000 2.613 179 R HA 0.236 4.574 4.340 -0.003 0.000 0.361 179 R C -0.304 176.013 176.300 0.029 0.000 1.072 179 R CA -0.129 55.980 56.100 0.015 0.000 1.089 179 R CB 0.574 30.870 30.300 -0.007 0.000 1.343 179 R HN 0.062 nan 8.270 nan 0.000 0.571 180 L N 2.097 123.365 121.223 0.075 0.000 2.536 180 L HA 0.323 4.662 4.340 -0.003 0.000 0.242 180 L C -0.521 176.427 176.870 0.131 0.000 1.280 180 L CA -0.120 54.801 54.840 0.136 0.000 1.221 180 L CB 0.086 42.280 42.059 0.224 0.000 1.449 180 L HN 0.029 nan 8.230 nan 0.000 0.405 181 I N 1.067 121.642 120.570 0.009 0.000 2.646 181 I HA 0.515 4.684 4.170 -0.003 0.000 0.299 181 I C -0.058 175.934 176.117 -0.209 0.000 1.036 181 I CA -0.736 60.496 61.300 -0.113 0.000 1.074 181 I CB 2.454 40.385 38.000 -0.115 0.000 1.258 181 I HN -0.139 nan 8.210 nan 0.000 0.430 182 V N 3.481 123.127 119.914 -0.447 0.000 2.709 182 V HA 0.532 4.650 4.120 -0.003 0.000 0.308 182 V C -0.247 175.560 176.094 -0.478 0.000 1.062 182 V CA -0.595 61.380 62.300 -0.541 0.000 0.901 182 V CB 2.183 33.462 31.823 -0.908 0.000 1.003 182 V HN 0.821 nan 8.190 nan 0.000 0.425 183 S N 2.427 117.983 115.700 -0.240 0.000 2.513 183 S HA 0.753 5.221 4.470 -0.003 0.000 0.299 183 S C 0.442 175.212 174.600 0.284 0.000 1.087 183 S CA 0.223 58.412 58.200 -0.017 0.000 1.012 183 S CB 1.879 65.030 63.200 -0.081 0.000 1.044 183 S HN 1.083 nan 8.310 nan 0.000 0.485 184 A N 4.276 127.396 122.820 0.499 0.000 2.465 184 A HA 0.292 4.611 4.320 -0.003 0.000 0.255 184 A C -0.029 177.893 177.584 0.563 0.000 1.274 184 A CA -0.501 51.903 52.037 0.611 0.000 0.920 184 A CB 0.047 19.426 19.000 0.631 0.000 1.033 184 A HN 0.810 nan 8.150 nan 0.000 0.516 185 W N 1.875 123.419 121.300 0.406 0.000 2.298 185 W HA 0.340 4.998 4.660 -0.003 0.000 0.327 185 W C -1.041 175.741 176.519 0.439 0.000 0.988 185 W CA -0.791 56.738 57.345 0.307 0.000 1.448 185 W CB 0.602 30.189 29.460 0.210 0.000 1.243 185 W HN 0.206 nan 8.180 nan 0.000 0.388 186 N N 6.916 125.592 118.700 -0.041 0.000 2.527 186 N HA 0.199 4.938 4.740 -0.003 0.000 0.236 186 N C -1.815 173.534 175.510 -0.268 0.000 0.999 186 N CA -1.885 51.132 53.050 -0.055 0.000 0.935 186 N CB 1.706 39.874 38.487 -0.531 0.000 1.132 186 N HN 0.107 nan 8.380 nan 0.000 0.511 187 P HA -0.150 nan 4.420 nan 0.000 0.220 187 P C 0.757 178.012 177.300 -0.075 0.000 1.144 187 P CA 1.114 64.200 63.100 -0.024 0.000 0.800 187 P CB 0.429 32.210 31.700 0.135 0.000 0.772 188 E N -0.906 119.238 120.200 -0.093 0.000 2.250 188 E HA -0.111 4.238 4.350 -0.003 0.000 0.192 188 E C 1.065 177.571 176.600 -0.157 0.000 0.986 188 E CA 0.703 57.048 56.400 -0.092 0.000 0.849 188 E CB -0.117 29.543 29.700 -0.067 0.000 0.797 188 E HN 0.103 nan 8.360 nan 0.000 0.482 189 D N 0.032 120.284 120.400 -0.247 0.000 2.338 189 D HA -0.067 4.571 4.640 -0.003 0.000 0.208 189 D C 2.019 178.145 176.300 -0.291 0.000 0.997 189 D CA 0.953 54.787 54.000 -0.278 0.000 0.880 189 D CB 0.650 41.238 40.800 -0.354 0.000 0.980 189 D HN 0.254 nan 8.370 nan 0.000 0.509 190 V N -0.419 119.273 119.914 -0.369 0.000 2.809 190 V HA 0.015 4.133 4.120 -0.003 0.000 0.256 190 V C -0.912 175.070 176.094 -0.187 0.000 1.080 190 V CA 0.654 62.716 62.300 -0.396 0.000 1.102 190 V CB -1.690 29.698 31.823 -0.725 0.000 0.705 190 V HN -0.004 nan 8.190 nan 0.000 0.475 191 P HA 0.104 nan 4.420 nan 0.000 0.236 191 P C 0.429 177.697 177.300 -0.053 0.000 1.177 191 P CA 1.444 64.513 63.100 -0.050 0.000 0.773 191 P CB -0.073 31.610 31.700 -0.027 0.000 0.878 192 T N -2.825 111.678 114.554 -0.084 0.000 3.066 192 T HA 0.726 5.075 4.350 -0.003 0.000 0.318 192 T C -0.758 173.878 174.700 -0.107 0.000 0.979 192 T CA -0.530 61.527 62.100 -0.072 0.000 1.025 192 T CB 0.492 69.325 68.868 -0.058 0.000 1.002 192 T HN -0.160 nan 8.240 nan 0.000 0.453 193 M N 2.145 121.679 119.600 -0.110 0.000 2.605 193 M HA 0.595 5.073 4.480 -0.003 0.000 0.281 193 M C 0.520 176.718 176.300 -0.169 0.000 1.166 193 M CA -0.780 54.425 55.300 -0.158 0.000 0.875 193 M CB 1.629 34.104 32.600 -0.208 0.000 1.732 193 M HN 0.671 nan 8.290 nan 0.000 0.504 194 A N 1.823 124.504 122.820 -0.231 0.000 1.821 194 A HA 0.127 4.446 4.320 -0.003 0.000 0.215 194 A C 0.160 177.459 177.584 -0.475 0.000 1.216 194 A CA 1.354 53.154 52.037 -0.395 0.000 0.615 194 A CB -0.184 18.555 19.000 -0.434 0.000 0.862 194 A HN 0.577 nan 8.150 nan 0.000 0.450 195 L N 0.419 121.400 121.223 -0.403 0.000 2.342 195 L HA 0.518 4.856 4.340 -0.003 0.000 0.276 195 L C -2.791 173.982 176.870 -0.162 0.000 0.997 195 L CA -2.524 52.167 54.840 -0.249 0.000 0.838 195 L CB 1.497 43.437 42.059 -0.199 0.000 1.224 195 L HN -0.008 nan 8.230 nan 0.000 0.416 196 P HA 0.217 nan 4.420 nan 0.000 0.270 196 P C -2.476 174.898 177.300 0.123 0.000 1.242 196 P CA -1.064 61.985 63.100 -0.086 0.000 0.768 196 P CB -0.149 31.555 31.700 0.005 0.000 0.820 197 P HA -0.103 nan 4.420 nan 0.000 0.257 197 P C 0.579 178.104 177.300 0.375 0.000 1.162 197 P CA 0.453 63.652 63.100 0.166 0.000 0.762 197 P CB 0.108 31.930 31.700 0.205 0.000 0.753 198 C N 2.205 121.664 119.300 0.266 0.000 2.457 198 C HA -0.090 4.368 4.460 -0.003 0.000 0.278 198 C C 1.158 176.264 174.990 0.194 0.000 1.309 198 C CA 0.643 59.758 59.018 0.161 0.000 1.735 198 C CB -1.672 26.072 27.740 0.006 0.000 1.992 198 C HN 0.649 nan 8.230 nan 0.000 0.493 199 H N 0.637 120.060 119.070 0.589 0.000 3.092 199 H HA 0.135 4.690 4.556 -0.002 0.000 0.263 199 H C 1.282 176.961 175.328 0.584 0.000 1.611 199 H CA -0.198 56.134 56.048 0.473 0.000 1.457 199 H CB 0.165 30.142 29.762 0.359 0.000 1.731 199 H HN 0.219 nan 8.280 nan 0.000 0.532 200 T N 1.997 116.868 114.554 0.529 0.000 2.635 200 T HA -0.144 4.205 4.350 -0.003 0.000 0.267 200 T C 0.597 175.564 174.700 0.446 0.000 1.040 200 T CA 1.009 63.406 62.100 0.494 0.000 1.156 200 T CB 0.137 69.229 68.868 0.374 0.000 0.863 200 T HN 0.368 nan 8.240 nan 0.000 0.430 201 L N 0.441 121.888 121.223 0.372 0.000 2.592 201 L HA 0.489 4.828 4.340 -0.003 0.000 0.258 201 L C -1.875 175.108 176.870 0.188 0.000 0.926 201 L CA -1.198 53.764 54.840 0.202 0.000 0.885 201 L CB 1.612 43.738 42.059 0.113 0.000 1.380 201 L HN 0.392 nan 8.230 nan 0.000 0.415 202 Y N 1.613 121.904 120.300 -0.015 0.000 2.638 202 Y HA 0.799 5.347 4.550 -0.003 0.000 0.339 202 Y C -1.161 174.609 175.900 -0.216 0.000 1.084 202 Y CA -0.912 57.103 58.100 -0.143 0.000 1.068 202 Y CB 1.564 39.903 38.460 -0.201 0.000 1.294 202 Y HN 0.635 nan 8.280 nan 0.000 0.480 203 Q N 1.297 121.014 119.800 -0.138 0.000 2.320 203 Q HA 0.438 4.777 4.340 -0.003 0.000 0.272 203 Q C -2.191 173.682 176.000 -0.211 0.000 1.023 203 Q CA -0.601 55.103 55.803 -0.165 0.000 0.855 203 Q CB 2.136 30.845 28.738 -0.048 0.000 1.367 203 Q HN 0.734 nan 8.270 nan 0.000 0.406 204 F N 1.823 121.859 119.950 0.142 0.000 2.375 204 F HA 0.638 5.164 4.527 -0.002 0.000 0.317 204 F C -0.362 175.573 175.800 0.225 0.000 1.124 204 F CA -0.234 57.865 58.000 0.164 0.000 1.050 204 F CB 0.825 39.895 39.000 0.117 0.000 1.314 204 F HN 0.525 nan 8.300 nan 0.000 0.511 205 Y N -0.506 119.955 120.300 0.269 0.000 2.457 205 Y HA 0.529 5.078 4.550 -0.003 0.000 0.322 205 Y C -2.150 173.849 175.900 0.164 0.000 1.218 205 Y CA -1.231 56.970 58.100 0.169 0.000 1.116 205 Y CB 0.929 39.451 38.460 0.104 0.000 1.335 205 Y HN 0.342 nan 8.280 nan 0.000 0.452 206 V N 5.617 125.434 119.914 -0.161 0.000 2.444 206 V HA 0.438 4.556 4.120 -0.003 0.000 0.294 206 V C -0.983 175.112 176.094 0.001 0.000 1.022 206 V CA -0.725 61.578 62.300 0.006 0.000 0.850 206 V CB 1.586 33.428 31.823 0.032 0.000 0.992 206 V HN 0.674 nan 8.190 nan 0.000 0.426 207 N N 3.779 122.553 118.700 0.123 0.000 2.716 207 N HA 0.306 5.044 4.740 -0.003 0.000 0.253 207 N C -0.423 175.164 175.510 0.128 0.000 1.170 207 N CA -0.521 52.612 53.050 0.138 0.000 0.807 207 N CB 0.584 39.244 38.487 0.289 0.000 1.183 207 N HN 0.851 nan 8.380 nan 0.000 0.524 208 D N 1.770 122.248 120.400 0.131 0.000 2.755 208 D HA -0.154 4.484 4.640 -0.003 0.000 0.227 208 D C 0.977 177.333 176.300 0.094 0.000 1.211 208 D CA 1.389 55.459 54.000 0.117 0.000 0.663 208 D CB -1.351 39.495 40.800 0.077 0.000 0.983 208 D HN 0.773 nan 8.370 nan 0.000 0.407 209 G N -0.852 108.002 108.800 0.090 0.000 2.284 209 G HA2 -0.300 3.659 3.960 -0.003 0.000 0.216 209 G HA3 -0.300 3.659 3.960 -0.003 0.000 0.216 209 G C 0.209 175.148 174.900 0.064 0.000 1.009 209 G CA 0.033 45.168 45.100 0.059 0.000 0.625 209 G HN 0.637 nan 8.290 nan 0.000 0.501 210 K N 0.439 120.892 120.400 0.089 0.000 2.213 210 K HA 0.721 5.039 4.320 -0.003 0.000 0.270 210 K C -0.342 176.332 176.600 0.123 0.000 1.002 210 K CA -0.647 55.699 56.287 0.099 0.000 0.868 210 K CB 1.817 34.383 32.500 0.109 0.000 1.093 210 K HN 0.221 nan 8.250 nan 0.000 0.454 211 L N 2.343 123.633 121.223 0.111 0.000 2.281 211 L HA 0.331 4.670 4.340 -0.003 0.000 0.285 211 L C -0.513 176.475 176.870 0.196 0.000 1.074 211 L CA 0.673 55.603 54.840 0.150 0.000 0.817 211 L CB 0.748 42.873 42.059 0.110 0.000 1.168 211 L HN 0.531 nan 8.230 nan 0.000 0.434 212 S N 5.084 120.947 115.700 0.273 0.000 2.718 212 S HA 0.825 5.293 4.470 -0.003 0.000 0.300 212 S C -1.005 173.758 174.600 0.272 0.000 1.117 212 S CA -0.631 57.713 58.200 0.240 0.000 1.002 212 S CB 1.647 64.965 63.200 0.195 0.000 1.092 212 S HN 0.690 nan 8.310 nan 0.000 0.542 213 L N 1.990 123.323 121.223 0.183 0.000 2.545 213 L HA 0.570 4.909 4.340 -0.003 0.000 0.258 213 L C -1.689 175.197 176.870 0.025 0.000 0.942 213 L CA -0.431 54.464 54.840 0.093 0.000 0.855 213 L CB 1.957 44.066 42.059 0.084 0.000 1.374 213 L HN 0.768 nan 8.230 nan 0.000 0.411 214 Q N 4.552 124.309 119.800 -0.072 0.000 2.323 214 Q HA 0.577 4.915 4.340 -0.003 0.000 0.271 214 Q C -2.235 173.688 176.000 -0.128 0.000 1.048 214 Q CA -0.723 54.972 55.803 -0.180 0.000 0.792 214 Q CB 2.466 31.101 28.738 -0.172 0.000 1.280 214 Q HN 0.806 nan 8.270 nan 0.000 0.441 215 L N 4.726 125.803 121.223 -0.244 0.000 2.322 215 L HA 0.509 4.847 4.340 -0.003 0.000 0.281 215 L C -1.702 175.058 176.870 -0.182 0.000 1.014 215 L CA -0.963 53.744 54.840 -0.222 0.000 0.815 215 L CB 1.261 43.012 42.059 -0.514 0.000 1.247 215 L HN 0.906 nan 8.230 nan 0.000 0.421 216 Y N 4.408 124.648 120.300 -0.101 0.000 2.353 216 Y HA 0.313 4.861 4.550 -0.003 0.000 0.340 216 Y C -0.223 175.695 175.900 0.031 0.000 0.972 216 Y CA -0.288 57.776 58.100 -0.061 0.000 1.157 216 Y CB 1.131 39.564 38.460 -0.045 0.000 1.157 216 Y HN 0.616 nan 8.280 nan 0.000 0.495 217 Q N 6.501 126.090 119.800 -0.352 0.000 2.339 217 Q HA 0.315 4.653 4.340 -0.003 0.000 0.268 217 Q C 0.258 176.247 176.000 -0.019 0.000 1.027 217 Q CA -0.811 55.003 55.803 0.018 0.000 0.759 217 Q CB 1.010 29.879 28.738 0.217 0.000 1.244 217 Q HN 0.906 nan 8.270 nan 0.000 0.464 218 R N 1.544 122.126 120.500 0.136 0.000 2.189 218 R HA 0.085 4.423 4.340 -0.003 0.000 0.223 218 R C 0.226 176.664 176.300 0.229 0.000 1.092 218 R CA 0.723 56.931 56.100 0.180 0.000 0.989 218 R CB 0.183 30.601 30.300 0.196 0.000 0.876 218 R HN 0.353 nan 8.270 nan 0.000 0.457 219 S N -0.886 114.986 115.700 0.286 0.000 2.543 219 S HA 0.652 5.121 4.470 -0.003 0.000 0.274 219 S C -2.038 172.795 174.600 0.389 0.000 1.149 219 S CA -0.249 58.153 58.200 0.336 0.000 0.866 219 S CB 2.026 65.409 63.200 0.304 0.000 1.111 219 S HN 0.399 nan 8.310 nan 0.000 0.457 220 A N 2.749 125.786 122.820 0.362 0.000 2.480 220 A HA 0.508 4.826 4.320 -0.003 0.000 0.289 220 A C -1.524 175.882 177.584 -0.296 0.000 1.044 220 A CA -0.560 51.584 52.037 0.180 0.000 0.761 220 A CB 1.393 20.533 19.000 0.234 0.000 1.289 220 A HN 0.685 nan 8.150 nan 0.000 0.401 221 D N 3.373 123.641 120.400 -0.221 0.000 2.435 221 D HA 0.238 4.877 4.640 -0.003 0.000 0.230 221 D C 1.107 177.404 176.300 -0.004 0.000 1.215 221 D CA -0.169 53.686 54.000 -0.242 0.000 0.947 221 D CB 0.253 41.107 40.800 0.090 0.000 1.048 221 D HN 0.483 nan 8.370 nan 0.000 0.512 222 I N 2.971 123.510 120.570 -0.053 0.000 2.399 222 I HA -0.271 3.898 4.170 -0.003 0.000 0.254 222 I C 1.786 178.070 176.117 0.279 0.000 1.146 222 I CA 0.787 62.128 61.300 0.069 0.000 1.412 222 I CB -0.223 37.721 38.000 -0.093 0.000 1.076 222 I HN 0.348 nan 8.210 nan 0.000 0.432 223 F N 0.700 120.697 119.950 0.078 0.000 2.104 223 F HA -0.039 4.486 4.527 -0.003 0.000 0.288 223 F C 2.090 177.913 175.800 0.039 0.000 1.107 223 F CA 1.395 59.427 58.000 0.054 0.000 1.208 223 F CB -0.336 38.595 39.000 -0.114 0.000 1.033 223 F HN -0.199 nan 8.300 nan 0.000 0.478 224 L N -0.197 121.004 121.223 -0.036 0.000 2.131 224 L HA 0.079 4.417 4.340 -0.003 0.000 0.206 224 L C 2.479 179.376 176.870 0.045 0.000 1.087 224 L CA 1.750 56.534 54.840 -0.093 0.000 0.767 224 L CB -0.958 41.091 42.059 -0.016 0.000 0.917 224 L HN 0.342 nan 8.230 nan 0.000 0.441 225 G N -2.154 106.717 108.800 0.118 0.000 2.559 225 G HA2 -0.048 3.911 3.960 -0.003 0.000 0.209 225 G HA3 -0.048 3.911 3.960 -0.003 0.000 0.209 225 G C 1.487 176.559 174.900 0.286 0.000 1.151 225 G CA 0.521 45.732 45.100 0.186 0.000 0.824 225 G HN 0.119 nan 8.290 nan 0.000 0.543 226 V N 2.054 122.132 119.914 0.273 0.000 2.343 226 V HA -0.082 4.037 4.120 -0.003 0.000 0.247 226 V C 0.145 176.375 176.094 0.226 0.000 1.051 226 V CA 2.133 64.633 62.300 0.333 0.000 1.036 226 V CB -0.762 31.292 31.823 0.384 0.000 0.654 226 V HN 0.256 nan 8.190 nan 0.000 0.451 227 P HA -0.132 nan 4.420 nan 0.000 0.216 227 P C 1.600 178.878 177.300 -0.036 0.000 1.153 227 P CA 1.433 64.427 63.100 -0.177 0.000 0.848 227 P CB -0.092 31.406 31.700 -0.337 0.000 0.787 228 F N 0.467 120.402 119.950 -0.024 0.000 2.046 228 F HA -0.242 4.284 4.527 -0.002 0.000 0.297 228 F C 2.139 177.971 175.800 0.053 0.000 1.123 228 F CA 1.945 59.959 58.000 0.023 0.000 1.199 228 F CB -1.431 37.600 39.000 0.051 0.000 0.972 228 F HN -0.066 nan 8.300 nan 0.000 0.474 229 N N 0.518 119.435 118.700 0.363 0.000 2.049 229 N HA -0.273 4.465 4.740 -0.003 0.000 0.198 229 N C 1.875 177.513 175.510 0.214 0.000 1.030 229 N CA 1.841 55.062 53.050 0.285 0.000 0.870 229 N CB -0.498 38.216 38.487 0.378 0.000 1.045 229 N HN 0.226 nan 8.380 nan 0.000 0.434 230 I N 1.107 121.810 120.570 0.222 0.000 2.151 230 I HA -0.322 3.847 4.170 -0.003 0.000 0.243 230 I C 2.569 178.508 176.117 -0.296 0.000 1.080 230 I CA 1.269 62.570 61.300 0.002 0.000 1.339 230 I CB -0.505 37.456 38.000 -0.066 0.000 1.039 230 I HN 0.242 nan 8.210 nan 0.000 0.409 231 A N 0.531 123.255 122.820 -0.158 0.000 1.873 231 A HA -0.169 4.149 4.320 -0.003 0.000 0.215 231 A C 2.501 180.081 177.584 -0.007 0.000 1.186 231 A CA 2.003 53.992 52.037 -0.080 0.000 0.616 231 A CB -0.788 18.264 19.000 0.086 0.000 0.823 231 A HN 0.453 nan 8.150 nan 0.000 0.442 232 S N -0.451 115.226 115.700 -0.037 0.000 2.359 232 S HA -0.258 4.211 4.470 -0.003 0.000 0.222 232 S C 1.819 176.224 174.600 -0.324 0.000 1.038 232 S CA 1.849 59.954 58.200 -0.157 0.000 1.051 232 S CB -0.903 62.162 63.200 -0.225 0.000 0.944 232 S HN 0.616 nan 8.310 nan 0.000 0.433 233 Y N 1.985 122.072 120.300 -0.354 0.000 2.333 233 Y HA 0.000 4.548 4.550 -0.003 0.000 0.290 233 Y C 2.685 178.182 175.900 -0.673 0.000 1.144 233 Y CA 0.510 58.256 58.100 -0.589 0.000 1.228 233 Y CB -0.695 37.274 38.460 -0.819 0.000 0.985 233 Y HN 0.320 nan 8.280 nan 0.000 0.542 234 A N -0.391 122.083 122.820 -0.577 0.000 1.872 234 A HA -0.125 4.193 4.320 -0.003 0.000 0.214 234 A C 2.115 179.765 177.584 0.110 0.000 1.187 234 A CA 1.232 53.088 52.037 -0.302 0.000 0.614 234 A CB -1.006 17.671 19.000 -0.538 0.000 0.826 234 A HN 0.367 nan 8.150 nan 0.000 0.442 235 L N -0.438 120.937 121.223 0.254 0.000 2.013 235 L HA -0.183 4.155 4.340 -0.003 0.000 0.212 235 L C 2.250 179.195 176.870 0.126 0.000 1.073 235 L CA 2.102 57.126 54.840 0.305 0.000 0.753 235 L CB -0.769 41.398 42.059 0.180 0.000 0.890 235 L HN 0.358 nan 8.230 nan 0.000 0.432 236 L N -0.811 120.407 121.223 -0.007 0.000 2.043 236 L HA -0.237 4.101 4.340 -0.003 0.000 0.212 236 L C 2.346 179.267 176.870 0.084 0.000 1.075 236 L CA 2.620 57.454 54.840 -0.011 0.000 0.752 236 L CB -1.382 40.579 42.059 -0.163 0.000 0.891 236 L HN 0.419 nan 8.230 nan 0.000 0.432 237 T N -1.666 112.939 114.554 0.084 0.000 2.821 237 T HA -0.139 4.209 4.350 -0.003 0.000 0.267 237 T C 1.780 176.530 174.700 0.083 0.000 1.046 237 T CA 1.206 63.387 62.100 0.136 0.000 1.139 237 T CB -0.399 68.530 68.868 0.102 0.000 0.871 237 T HN 0.444 nan 8.240 nan 0.000 0.454 238 H N 1.079 120.219 119.070 0.116 0.000 2.299 238 H HA 0.085 4.640 4.556 -0.003 0.000 0.302 238 H C 2.382 177.739 175.328 0.048 0.000 1.078 238 H CA 1.143 57.250 56.048 0.098 0.000 1.323 238 H CB -0.503 29.326 29.762 0.112 0.000 1.381 238 H HN 0.281 nan 8.280 nan 0.000 0.498 239 L N -0.002 121.291 121.223 0.117 0.000 1.971 239 L HA -0.203 4.135 4.340 -0.003 0.000 0.215 239 L C 2.797 179.643 176.870 -0.040 0.000 1.072 239 L CA 1.163 55.973 54.840 -0.049 0.000 0.758 239 L CB -0.719 41.237 42.059 -0.172 0.000 0.889 239 L HN 0.049 nan 8.230 nan 0.000 0.433 240 V N 0.089 119.973 119.914 -0.050 0.000 2.392 240 V HA -0.330 3.788 4.120 -0.003 0.000 0.249 240 V C 2.735 178.788 176.094 -0.069 0.000 1.059 240 V CA 1.892 64.124 62.300 -0.115 0.000 1.051 240 V CB -1.133 30.589 31.823 -0.169 0.000 0.658 240 V HN 0.515 nan 8.190 nan 0.000 0.455 241 A N -0.504 122.330 122.820 0.023 0.000 1.873 241 A HA -0.273 4.045 4.320 -0.003 0.000 0.215 241 A C 2.117 179.750 177.584 0.082 0.000 1.186 241 A CA 2.083 54.144 52.037 0.041 0.000 0.616 241 A CB -0.892 18.154 19.000 0.075 0.000 0.823 241 A HN 0.678 nan 8.150 nan 0.000 0.442 242 H N -0.014 119.080 119.070 0.040 0.000 2.321 242 H HA -0.210 4.344 4.556 -0.003 0.000 0.295 242 H C 1.933 177.298 175.328 0.061 0.000 1.102 242 H CA 2.259 58.358 56.048 0.085 0.000 1.266 242 H CB -0.186 29.634 29.762 0.096 0.000 1.363 242 H HN 0.638 nan 8.280 nan 0.000 0.492 243 E N -1.262 118.928 120.200 -0.016 0.000 2.338 243 E HA -0.082 4.267 4.350 -0.003 0.000 0.197 243 E C 0.962 177.469 176.600 -0.156 0.000 1.007 243 E CA 1.027 57.356 56.400 -0.117 0.000 0.849 243 E CB -0.017 29.580 29.700 -0.170 0.000 0.774 243 E HN 0.542 nan 8.360 nan 0.000 0.506 244 C N -0.664 118.552 119.300 -0.139 0.000 3.183 244 C HA 0.435 4.893 4.460 -0.003 0.000 0.285 244 C C 1.377 176.283 174.990 -0.141 0.000 1.313 244 C CA 0.116 59.044 59.018 -0.150 0.000 1.711 244 C CB -0.112 27.537 27.740 -0.152 0.000 2.135 244 C HN 0.649 nan 8.230 nan 0.000 0.651 245 G N 1.296 110.015 108.800 -0.136 0.000 2.159 245 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.256 245 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.256 245 G C -0.052 174.819 174.900 -0.048 0.000 0.977 245 G CA 0.053 45.081 45.100 -0.121 0.000 0.652 245 G HN 0.517 nan 8.290 nan 0.000 0.531 246 L N 0.002 121.210 121.223 -0.025 0.000 2.399 246 L HA 0.702 5.040 4.340 -0.003 0.000 0.266 246 L C 0.928 177.830 176.870 0.054 0.000 1.114 246 L CA -0.912 53.932 54.840 0.007 0.000 0.804 246 L CB 1.012 43.069 42.059 -0.003 0.000 1.146 246 L HN 0.161 nan 8.230 nan 0.000 0.451 247 E N 0.396 120.633 120.200 0.062 0.000 2.622 247 E HA 0.361 4.709 4.350 -0.003 0.000 0.255 247 E C -1.137 175.507 176.600 0.073 0.000 1.313 247 E CA -0.379 56.072 56.400 0.085 0.000 1.011 247 E CB 1.411 31.160 29.700 0.081 0.000 1.173 247 E HN 0.219 nan 8.360 nan 0.000 0.601 248 V N 1.055 121.008 119.914 0.065 0.000 2.459 248 V HA 0.593 4.711 4.120 -0.003 0.000 0.295 248 V C 0.525 176.644 176.094 0.041 0.000 1.029 248 V CA 0.389 62.692 62.300 0.006 0.000 0.874 248 V CB 1.216 32.959 31.823 -0.132 0.000 0.985 248 V HN 0.739 nan 8.190 nan 0.000 0.438 249 G N 4.436 113.273 108.800 0.062 0.000 3.411 249 G HA2 0.332 4.290 3.960 -0.003 0.000 0.186 249 G HA3 0.332 4.290 3.960 -0.003 0.000 0.186 249 G C -0.117 174.837 174.900 0.089 0.000 1.766 249 G CA -0.167 44.989 45.100 0.092 0.000 0.971 249 G HN 0.579 nan 8.290 nan 0.000 0.590 250 E N -0.655 119.604 120.200 0.098 0.000 2.202 250 E HA 0.429 4.777 4.350 -0.003 0.000 0.272 250 E C -1.689 175.006 176.600 0.158 0.000 0.951 250 E CA -0.691 55.769 56.400 0.101 0.000 0.813 250 E CB 2.497 32.215 29.700 0.029 0.000 1.151 250 E HN 0.159 nan 8.360 nan 0.000 0.398 251 F N 3.343 123.339 119.950 0.077 0.000 2.420 251 F HA 0.484 5.010 4.527 -0.003 0.000 0.342 251 F C -1.004 174.867 175.800 0.119 0.000 1.113 251 F CA -0.727 57.322 58.000 0.081 0.000 1.059 251 F CB 0.468 39.520 39.000 0.086 0.000 1.128 251 F HN 0.267 nan 8.300 nan 0.000 0.475 252 I N 6.376 126.437 120.570 -0.849 0.000 2.439 252 I HA 0.227 4.396 4.170 -0.003 0.000 0.285 252 I C -1.199 174.337 176.117 -0.969 0.000 1.021 252 I CA -0.540 60.347 61.300 -0.689 0.000 1.091 252 I CB 1.681 39.460 38.000 -0.368 0.000 1.242 252 I HN 0.647 nan 8.210 nan 0.000 0.439 253 H N 4.525 123.055 119.070 -0.900 0.000 2.551 253 H HA 0.498 5.052 4.556 -0.003 0.000 0.321 253 H C -0.988 173.921 175.328 -0.698 0.000 1.028 253 H CA -0.294 55.264 56.048 -0.817 0.000 1.215 253 H CB 1.177 30.672 29.762 -0.445 0.000 1.414 253 H HN 0.477 nan 8.280 nan 0.000 0.480 254 T N 5.750 120.013 114.554 -0.485 0.000 2.824 254 T HA 0.348 4.696 4.350 -0.003 0.000 0.282 254 T C -1.144 173.187 174.700 -0.616 0.000 0.993 254 T CA -0.474 61.361 62.100 -0.441 0.000 0.967 254 T CB 0.495 69.214 68.868 -0.249 0.000 0.960 254 T HN 0.297 nan 8.240 nan 0.000 0.441 255 F N 0.138 119.967 119.950 -0.201 0.000 2.593 255 F HA 0.685 5.210 4.527 -0.003 0.000 0.320 255 F C 1.171 176.755 175.800 -0.360 0.000 1.060 255 F CA -1.085 56.764 58.000 -0.253 0.000 0.940 255 F CB 1.151 40.115 39.000 -0.059 0.000 1.268 255 F HN 0.650 nan 8.300 nan 0.000 0.475 256 G N -0.490 108.244 108.800 -0.110 0.000 2.583 256 G HA2 -0.036 3.923 3.960 -0.003 0.000 0.215 256 G HA3 -0.036 3.923 3.960 -0.003 0.000 0.215 256 G C -0.522 174.566 174.900 0.313 0.000 1.481 256 G CA 0.218 45.346 45.100 0.046 0.000 0.948 256 G HN 0.560 nan 8.290 nan 0.000 0.511 257 D N 1.518 122.143 120.400 0.375 0.000 2.365 257 D HA 0.498 5.136 4.640 -0.003 0.000 0.237 257 D C -0.227 176.207 176.300 0.224 0.000 1.190 257 D CA -0.306 53.870 54.000 0.293 0.000 0.867 257 D CB 0.881 41.798 40.800 0.195 0.000 1.050 257 D HN 0.271 nan 8.370 nan 0.000 0.491 258 A N 5.063 127.923 122.820 0.066 0.000 2.276 258 A HA 0.562 4.881 4.320 -0.003 0.000 0.316 258 A C -0.357 177.213 177.584 -0.023 0.000 1.229 258 A CA -0.649 51.301 52.037 -0.146 0.000 0.851 258 A CB 0.691 19.281 19.000 -0.683 0.000 1.165 258 A HN 0.757 nan 8.150 nan 0.000 0.513 259 H N 1.042 120.029 119.070 -0.139 0.000 2.928 259 H HA 0.747 5.301 4.556 -0.002 0.000 0.371 259 H C -2.285 172.991 175.328 -0.087 0.000 1.186 259 H CA -1.385 54.581 56.048 -0.137 0.000 1.134 259 H CB 1.081 30.719 29.762 -0.206 0.000 1.824 259 H HN 0.384 nan 8.280 nan 0.000 0.554 260 L N 2.446 123.665 121.223 -0.007 0.000 2.333 260 L HA 0.309 4.648 4.340 -0.003 0.000 0.280 260 L C -0.849 176.067 176.870 0.076 0.000 1.004 260 L CA -0.776 54.102 54.840 0.063 0.000 0.820 260 L CB 0.796 42.891 42.059 0.060 0.000 1.247 260 L HN 0.573 nan 8.230 nan 0.000 0.416 261 Y N 2.225 122.628 120.300 0.172 0.000 2.336 261 Y HA 0.138 4.687 4.550 -0.003 0.000 0.331 261 Y C 1.559 177.459 175.900 0.000 0.000 1.211 261 Y CA -0.217 57.915 58.100 0.055 0.000 1.346 261 Y CB 0.914 39.331 38.460 -0.071 0.000 1.271 261 Y HN 0.434 nan 8.280 nan 0.000 0.538 262 V N 0.935 120.981 119.914 0.220 0.000 2.469 262 V HA -0.345 3.773 4.120 -0.003 0.000 0.251 262 V C 1.407 177.526 176.094 0.042 0.000 1.064 262 V CA 2.028 64.437 62.300 0.181 0.000 1.066 262 V CB -0.792 31.189 31.823 0.265 0.000 0.667 262 V HN 0.770 nan 8.190 nan 0.000 0.461 263 N N 0.844 119.508 118.700 -0.060 0.000 2.091 263 N HA -0.220 4.519 4.740 -0.003 0.000 0.193 263 N C 1.548 176.970 175.510 -0.146 0.000 1.021 263 N CA 2.133 55.086 53.050 -0.161 0.000 0.862 263 N CB -0.634 37.645 38.487 -0.346 0.000 1.018 263 N HN 0.739 nan 8.380 nan 0.000 0.429 264 H N -0.391 118.655 119.070 -0.041 0.000 2.526 264 H HA 0.228 4.783 4.556 -0.002 0.000 0.274 264 H C 1.321 176.490 175.328 -0.266 0.000 0.999 264 H CA -0.444 55.455 56.048 -0.248 0.000 1.157 264 H CB 0.328 29.930 29.762 -0.265 0.000 1.407 264 H HN 0.067 nan 8.280 nan 0.000 0.568 265 L N 0.877 122.066 121.223 -0.058 0.000 2.012 265 L HA -0.208 4.131 4.340 -0.003 0.000 0.210 265 L C 1.543 178.347 176.870 -0.110 0.000 1.073 265 L CA 1.743 56.530 54.840 -0.088 0.000 0.748 265 L CB -0.451 41.568 42.059 -0.068 0.000 0.891 265 L HN 0.493 nan 8.230 nan 0.000 0.431 266 D N -0.666 119.678 120.400 -0.094 0.000 2.103 266 D HA -0.165 4.473 4.640 -0.003 0.000 0.199 266 D C 2.147 178.382 176.300 -0.108 0.000 0.978 266 D CA 0.865 54.818 54.000 -0.079 0.000 0.829 266 D CB -0.116 40.655 40.800 -0.048 0.000 0.981 266 D HN 0.290 nan 8.370 nan 0.000 0.464 267 Q N 0.967 120.659 119.800 -0.180 0.000 2.029 267 Q HA -0.170 4.168 4.340 -0.003 0.000 0.209 267 Q C 2.345 178.227 176.000 -0.197 0.000 0.999 267 Q CA 1.089 56.745 55.803 -0.244 0.000 0.857 267 Q CB -0.470 27.925 28.738 -0.571 0.000 0.926 267 Q HN 0.279 nan 8.270 nan 0.000 0.415 268 I N 0.336 120.712 120.570 -0.324 0.000 2.264 268 I HA -0.331 3.838 4.170 -0.003 0.000 0.248 268 I C 1.945 178.046 176.117 -0.025 0.000 1.111 268 I CA 1.409 62.665 61.300 -0.072 0.000 1.382 268 I CB -0.008 37.962 38.000 -0.050 0.000 1.060 268 I HN 0.144 nan 8.210 nan 0.000 0.418 269 K N 0.250 120.610 120.400 -0.066 0.000 2.009 269 K HA -0.298 4.021 4.320 -0.003 0.000 0.210 269 K C 2.065 178.654 176.600 -0.018 0.000 1.049 269 K CA 2.147 58.406 56.287 -0.046 0.000 0.929 269 K CB -0.384 32.082 32.500 -0.055 0.000 0.714 269 K HN 0.538 nan 8.250 nan 0.000 0.440 270 E N 1.284 121.479 120.200 -0.007 0.000 2.065 270 E HA -0.339 4.010 4.350 -0.003 0.000 0.201 270 E C 2.119 178.733 176.600 0.024 0.000 1.016 270 E CA 1.852 58.262 56.400 0.018 0.000 0.818 270 E CB -0.159 29.562 29.700 0.036 0.000 0.749 270 E HN 0.346 nan 8.360 nan 0.000 0.453 271 Q N -0.038 119.791 119.800 0.048 0.000 2.124 271 Q HA -0.184 4.155 4.340 -0.003 0.000 0.202 271 Q C 2.356 178.350 176.000 -0.010 0.000 0.977 271 Q CA 1.300 57.128 55.803 0.041 0.000 0.850 271 Q CB -0.118 28.709 28.738 0.149 0.000 0.901 271 Q HN 0.374 nan 8.270 nan 0.000 0.429 272 L N 0.953 122.179 121.223 0.005 0.000 2.187 272 L HA -0.162 4.177 4.340 -0.003 0.000 0.213 272 L C 2.394 179.250 176.870 -0.024 0.000 1.100 272 L CA 2.118 56.949 54.840 -0.015 0.000 0.765 272 L CB -0.677 41.367 42.059 -0.026 0.000 0.904 272 L HN 0.418 nan 8.230 nan 0.000 0.437 273 S N -1.514 114.175 115.700 -0.018 0.000 2.515 273 S HA -0.041 4.427 4.470 -0.003 0.000 0.231 273 S C 1.093 175.683 174.600 -0.017 0.000 0.987 273 S CA -0.120 58.076 58.200 -0.006 0.000 0.936 273 S CB -0.278 62.931 63.200 0.015 0.000 0.766 273 S HN 0.317 nan 8.310 nan 0.000 0.528 274 R N 1.656 122.096 120.500 -0.100 0.000 2.410 274 R HA 0.476 4.815 4.340 -0.003 0.000 0.288 274 R C -0.483 175.709 176.300 -0.180 0.000 1.051 274 R CA -0.018 55.936 56.100 -0.242 0.000 1.021 274 R CB 0.908 30.699 30.300 -0.850 0.000 1.032 274 R HN 0.105 nan 8.270 nan 0.000 0.481 275 T N 4.875 119.406 114.554 -0.039 0.000 2.743 275 T HA 0.260 4.608 4.350 -0.003 0.000 0.293 275 T C -2.200 172.536 174.700 0.061 0.000 0.945 275 T CA -1.567 60.557 62.100 0.040 0.000 1.030 275 T CB 1.151 70.091 68.868 0.120 0.000 0.912 275 T HN 0.308 nan 8.240 nan 0.000 0.483 276 P HA 0.104 nan 4.420 nan 0.000 0.267 276 P C 0.059 177.432 177.300 0.120 0.000 1.195 276 P CA 0.012 63.158 63.100 0.078 0.000 0.773 276 P CB 0.598 32.343 31.700 0.075 0.000 0.837 277 R N 2.034 122.610 120.500 0.126 0.000 2.892 277 R HA 0.488 4.827 4.340 -0.003 0.000 0.265 277 R C -2.370 173.980 176.300 0.084 0.000 1.025 277 R CA -2.171 53.992 56.100 0.105 0.000 0.982 277 R CB 0.304 30.665 30.300 0.101 0.000 1.185 277 R HN 0.294 nan 8.270 nan 0.000 0.484 278 P HA -0.090 nan 4.420 nan 0.000 0.260 278 P C -0.886 176.461 177.300 0.078 0.000 1.172 278 P CA 0.491 63.630 63.100 0.064 0.000 0.760 278 P CB 0.393 32.122 31.700 0.048 0.000 0.773 279 A N 6.450 129.323 122.820 0.088 0.000 2.332 279 A HA 0.507 4.826 4.320 -0.003 0.000 0.258 279 A C -1.700 175.942 177.584 0.097 0.000 1.087 279 A CA -0.922 51.178 52.037 0.104 0.000 0.802 279 A CB -0.802 18.255 19.000 0.096 0.000 1.042 279 A HN 0.406 nan 8.150 nan 0.000 0.489 280 P HA 0.419 nan 4.420 nan 0.000 0.307 280 P C -0.357 176.967 177.300 0.039 0.000 1.306 280 P CA -0.085 63.049 63.100 0.056 0.000 0.742 280 P CB 0.460 32.165 31.700 0.009 0.000 1.349 281 T N -0.333 114.192 114.554 -0.048 0.000 2.912 281 T HA 0.462 4.810 4.350 -0.003 0.000 0.299 281 T C -0.878 173.684 174.700 -0.230 0.000 1.052 281 T CA -0.272 61.788 62.100 -0.067 0.000 0.996 281 T CB 0.966 69.815 68.868 -0.033 0.000 1.070 281 T HN 0.116 nan 8.240 nan 0.000 0.465 282 L N 3.223 124.266 121.223 -0.300 0.000 2.295 282 L HA 0.543 4.882 4.340 -0.003 0.000 0.285 282 L C -0.117 176.589 176.870 -0.273 0.000 1.035 282 L CA -0.206 54.378 54.840 -0.427 0.000 0.806 282 L CB 1.438 43.074 42.059 -0.705 0.000 1.214 282 L HN 0.483 nan 8.230 nan 0.000 0.426 283 Q N 3.982 123.660 119.800 -0.204 0.000 2.312 283 Q HA 0.499 4.838 4.340 -0.003 0.000 0.263 283 Q C -1.918 173.994 176.000 -0.148 0.000 0.995 283 Q CA -0.674 55.046 55.803 -0.138 0.000 0.853 283 Q CB 1.943 30.629 28.738 -0.087 0.000 1.300 283 Q HN 0.464 nan 8.270 nan 0.000 0.448 284 L N 2.904 124.036 121.223 -0.151 0.000 2.370 284 L HA 0.370 4.709 4.340 -0.003 0.000 0.266 284 L C -0.038 176.787 176.870 -0.075 0.000 1.002 284 L CA -0.782 53.968 54.840 -0.151 0.000 0.818 284 L CB 1.427 43.256 42.059 -0.383 0.000 1.325 284 L HN 0.669 nan 8.230 nan 0.000 0.418 285 N N 4.390 123.067 118.700 -0.038 0.000 2.423 285 N HA 0.056 4.795 4.740 -0.003 0.000 0.275 285 N C -2.037 173.526 175.510 0.088 0.000 1.283 285 N CA -0.846 52.181 53.050 -0.038 0.000 0.932 285 N CB 0.745 39.120 38.487 -0.186 0.000 1.185 285 N HN 0.284 nan 8.380 nan 0.000 0.483 286 P HA 0.228 nan 4.420 nan 0.000 0.244 286 P C -0.697 176.604 177.300 0.001 0.000 1.632 286 P CA 0.298 63.493 63.100 0.159 0.000 0.944 286 P CB 0.367 32.151 31.700 0.139 0.000 1.569 287 D N -1.485 118.827 120.400 -0.146 0.000 2.368 287 D HA 0.073 4.711 4.640 -0.003 0.000 0.305 287 D C 0.123 176.270 176.300 -0.256 0.000 1.143 287 D CA -0.039 53.862 54.000 -0.164 0.000 0.847 287 D CB 0.837 41.603 40.800 -0.056 0.000 1.357 287 D HN 0.104 nan 8.370 nan 0.000 0.526 288 K N 0.480 120.714 120.400 -0.278 0.000 2.110 288 K HA 0.386 4.705 4.320 -0.003 0.000 0.263 288 K C -0.658 175.714 176.600 -0.379 0.000 0.975 288 K CA -0.061 56.117 56.287 -0.182 0.000 0.895 288 K CB 1.009 33.469 32.500 -0.067 0.000 1.060 288 K HN 0.001 nan 8.250 nan 0.000 0.448 289 H N 0.262 119.417 119.070 0.142 0.000 2.947 289 H HA 0.174 4.728 4.556 -0.003 0.000 0.222 289 H C -1.527 173.805 175.328 0.007 0.000 1.414 289 H CA -0.449 55.590 56.048 -0.016 0.000 1.224 289 H CB 0.449 30.114 29.762 -0.162 0.000 2.100 289 H HN 0.490 nan 8.280 nan 0.000 0.524 290 D N 1.318 121.836 120.400 0.196 0.000 2.429 290 D HA 0.089 4.728 4.640 -0.003 0.000 0.255 290 D C 1.099 177.431 176.300 0.053 0.000 1.257 290 D CA -0.495 53.552 54.000 0.079 0.000 0.890 290 D CB 0.439 41.330 40.800 0.151 0.000 1.267 290 D HN 0.445 nan 8.370 nan 0.000 0.521 291 I N -0.871 119.508 120.570 -0.318 0.000 2.850 291 I HA -0.021 4.148 4.170 -0.003 0.000 0.266 291 I C 0.684 176.752 176.117 -0.081 0.000 1.257 291 I CA 0.592 61.580 61.300 -0.521 0.000 1.465 291 I CB -0.358 37.278 38.000 -0.607 0.000 1.091 291 I HN 0.125 nan 8.210 nan 0.000 0.467 292 F N 1.517 121.542 119.950 0.124 0.000 2.163 292 F HA -0.056 4.469 4.527 -0.002 0.000 0.297 292 F C 1.771 177.709 175.800 0.231 0.000 1.094 292 F CA 0.825 58.931 58.000 0.176 0.000 1.290 292 F CB -0.733 38.332 39.000 0.109 0.000 1.017 292 F HN 0.217 nan 8.300 nan 0.000 0.483 293 D N 0.110 120.755 120.400 0.408 0.000 2.943 293 D HA 0.006 4.644 4.640 -0.003 0.000 0.249 293 D C -0.926 175.634 176.300 0.432 0.000 1.231 293 D CA 0.016 54.210 54.000 0.324 0.000 0.979 293 D CB -0.532 40.381 40.800 0.189 0.000 1.053 293 D HN -0.116 nan 8.370 nan 0.000 0.504 294 F N 0.903 120.979 119.950 0.210 0.000 2.425 294 F HA 0.351 4.876 4.527 -0.003 0.000 0.331 294 F C 0.699 176.614 175.800 0.192 0.000 1.085 294 F CA -0.845 57.244 58.000 0.149 0.000 1.028 294 F CB 1.682 40.743 39.000 0.102 0.000 1.177 294 F HN 0.053 nan 8.300 nan 0.000 0.487 295 D N 0.890 121.384 120.400 0.157 0.000 2.687 295 D HA 0.361 5.000 4.640 -0.003 0.000 0.264 295 D C 1.087 177.416 176.300 0.049 0.000 1.091 295 D CA -0.368 53.724 54.000 0.154 0.000 1.123 295 D CB 1.355 42.255 40.800 0.166 0.000 1.407 295 D HN 0.265 nan 8.370 nan 0.000 0.591 296 M N 0.445 120.067 119.600 0.038 0.000 2.080 296 M HA -0.131 4.347 4.480 -0.003 0.000 0.260 296 M C 1.631 177.912 176.300 -0.032 0.000 1.068 296 M CA 1.426 56.721 55.300 -0.007 0.000 1.109 296 M CB -0.921 31.683 32.600 0.006 0.000 1.342 296 M HN 0.392 nan 8.290 nan 0.000 0.405 297 K N -0.009 120.367 120.400 -0.040 0.000 2.519 297 K HA -0.093 4.225 4.320 -0.003 0.000 0.196 297 K C 0.708 177.250 176.600 -0.097 0.000 1.041 297 K CA 0.950 57.202 56.287 -0.059 0.000 0.954 297 K CB -0.856 31.613 32.500 -0.052 0.000 0.774 297 K HN 0.389 nan 8.250 nan 0.000 0.480 298 D N 0.944 121.252 120.400 -0.153 0.000 2.363 298 D HA 0.084 4.723 4.640 -0.003 0.000 0.220 298 D C 0.316 176.557 176.300 -0.098 0.000 0.994 298 D CA 0.427 54.274 54.000 -0.255 0.000 0.890 298 D CB 0.246 40.608 40.800 -0.731 0.000 0.906 298 D HN 0.295 nan 8.370 nan 0.000 0.530 299 I N 0.995 121.542 120.570 -0.038 0.000 2.411 299 I HA 0.225 4.393 4.170 -0.003 0.000 0.284 299 I C -0.014 176.084 176.117 -0.031 0.000 1.012 299 I CA -0.559 60.735 61.300 -0.010 0.000 1.119 299 I CB 1.748 39.754 38.000 0.010 0.000 1.261 299 I HN -0.486 nan 8.210 nan 0.000 0.448 300 K N 5.641 126.008 120.400 -0.055 0.000 2.376 300 K HA 0.489 4.807 4.320 -0.003 0.000 0.257 300 K C -1.382 175.152 176.600 -0.110 0.000 0.939 300 K CA -1.017 55.236 56.287 -0.057 0.000 0.809 300 K CB 2.776 35.237 32.500 -0.065 0.000 1.121 300 K HN 0.311 nan 8.250 nan 0.000 0.425 301 L N 5.241 126.402 121.223 -0.103 0.000 2.260 301 L HA 0.338 4.676 4.340 -0.003 0.000 0.289 301 L C -0.880 175.906 176.870 -0.139 0.000 1.057 301 L CA -0.201 54.493 54.840 -0.243 0.000 0.811 301 L CB 0.521 42.347 42.059 -0.388 0.000 1.184 301 L HN 0.480 nan 8.230 nan 0.000 0.429 302 L N 6.021 127.165 121.223 -0.131 0.000 2.282 302 L HA 0.357 4.695 4.340 -0.003 0.000 0.288 302 L C 0.120 176.974 176.870 -0.027 0.000 1.033 302 L CA -0.660 54.143 54.840 -0.061 0.000 0.807 302 L CB 0.995 43.022 42.059 -0.053 0.000 1.209 302 L HN 0.753 nan 8.230 nan 0.000 0.423 303 N N 1.529 120.231 118.700 0.003 0.000 2.815 303 N HA -0.256 4.483 4.740 -0.003 0.000 0.248 303 N C -0.866 174.691 175.510 0.078 0.000 1.110 303 N CA 0.525 53.590 53.050 0.024 0.000 0.699 303 N CB -1.905 36.592 38.487 0.017 0.000 1.040 303 N HN 0.490 nan 8.380 nan 0.000 0.555 304 Y N 1.577 121.830 120.300 -0.078 0.000 2.486 304 Y HA 0.366 4.914 4.550 -0.003 0.000 0.348 304 Y C 0.174 176.045 175.900 -0.049 0.000 1.000 304 Y CA -1.332 56.719 58.100 -0.081 0.000 1.253 304 Y CB 0.461 38.847 38.460 -0.122 0.000 1.140 304 Y HN 0.142 nan 8.280 nan 0.000 0.526 305 D N 8.953 129.196 120.400 -0.263 0.000 2.683 305 D HA 0.296 4.934 4.640 -0.003 0.000 0.309 305 D C -2.865 173.209 176.300 -0.377 0.000 1.238 305 D CA -2.169 51.654 54.000 -0.294 0.000 0.936 305 D CB 0.519 41.245 40.800 -0.125 0.000 1.001 305 D HN 0.260 nan 8.370 nan 0.000 0.505 306 P HA 0.120 nan 4.420 nan 0.000 0.274 306 P C -0.245 176.983 177.300 -0.121 0.000 1.246 306 P CA -0.357 62.510 63.100 -0.388 0.000 0.795 306 P CB 0.754 32.116 31.700 -0.563 0.000 1.006 307 Y N 0.294 120.513 120.300 -0.135 0.000 2.296 307 Y HA 0.175 4.724 4.550 -0.002 0.000 0.343 307 Y C -1.369 174.491 175.900 -0.067 0.000 1.292 307 Y CA -1.396 56.661 58.100 -0.071 0.000 1.490 307 Y CB -1.268 37.179 38.460 -0.023 0.000 1.359 307 Y HN 0.312 nan 8.280 nan 0.000 0.599 308 P HA 0.055 nan 4.420 nan 0.000 0.267 308 P C -1.019 176.335 177.300 0.089 0.000 1.200 308 P CA 0.024 63.166 63.100 0.070 0.000 0.772 308 P CB 0.388 32.129 31.700 0.067 0.000 0.855 309 A N 3.445 126.302 122.820 0.061 0.000 2.536 309 A HA 0.127 4.445 4.320 -0.003 0.000 0.234 309 A C 0.223 177.863 177.584 0.093 0.000 1.076 309 A CA 0.302 52.378 52.037 0.065 0.000 0.769 309 A CB -0.513 18.521 19.000 0.056 0.000 1.020 309 A HN 0.489 nan 8.150 nan 0.000 0.508 310 I N 1.871 122.508 120.570 0.111 0.000 2.359 310 I HA 0.160 4.329 4.170 -0.003 0.000 0.284 310 I C -0.383 175.848 176.117 0.191 0.000 1.018 310 I CA -0.994 60.414 61.300 0.181 0.000 1.173 310 I CB 1.376 39.563 38.000 0.312 0.000 1.326 310 I HN 0.715 nan 8.210 nan 0.000 0.462 311 K N 5.455 125.946 120.400 0.153 0.000 2.530 311 K HA 0.391 4.709 4.320 -0.003 0.000 0.280 311 K C -0.323 176.395 176.600 0.196 0.000 1.004 311 K CA -0.020 56.355 56.287 0.146 0.000 1.071 311 K CB 0.242 32.808 32.500 0.111 0.000 0.876 311 K HN 0.603 nan 8.250 nan 0.000 0.487 312 A N 0.000 122.939 122.820 0.198 0.000 2.254 312 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 312 A CA 0.000 52.194 52.037 0.262 0.000 0.836 312 A CB 0.000 19.216 19.000 0.360 0.000 0.831 312 A HN 0.000 nan 8.150 nan 0.000 0.486