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 2duv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXXXXXXIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE XXXXXXXXXX XXXVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 E N 0.544 120.719 120.200 -0.041 0.000 2.331 2 E HA -0.167 4.181 4.350 -0.003 0.000 0.199 2 E C 0.381 176.911 176.600 -0.116 0.000 1.008 2 E CA 1.931 58.296 56.400 -0.059 0.000 0.843 2 E CB -0.478 29.189 29.700 -0.055 0.000 0.761 2 E HN 0.747 nan 8.360 nan 0.000 0.507 3 N N -0.158 118.413 118.700 -0.215 0.000 2.626 3 N HA 0.051 4.789 4.740 -0.003 0.000 0.193 3 N C -0.859 174.183 175.510 -0.780 0.000 1.213 3 N CA 0.463 53.226 53.050 -0.477 0.000 0.914 3 N CB -0.173 37.947 38.487 -0.610 0.000 0.994 3 N HN 0.078 nan 8.380 nan 0.000 0.447 4 F N -0.343 119.545 119.950 -0.103 0.000 2.588 4 F HA 0.374 4.899 4.527 -0.003 0.000 0.314 4 F C -0.115 175.621 175.800 -0.107 0.000 1.069 4 F CA -1.182 56.755 58.000 -0.104 0.000 0.931 4 F CB 1.793 40.718 39.000 -0.125 0.000 1.260 4 F HN -0.225 nan 8.300 nan 0.000 0.465 5 Q N 3.214 123.083 119.800 0.114 0.000 2.303 5 Q HA 0.365 4.703 4.340 -0.003 0.000 0.267 5 Q C -1.478 174.521 176.000 -0.002 0.000 1.011 5 Q CA -0.838 54.974 55.803 0.015 0.000 0.740 5 Q CB 1.264 29.996 28.738 -0.010 0.000 1.250 5 Q HN 0.634 nan 8.270 nan 0.000 0.458 6 K N 2.238 122.598 120.400 -0.067 0.000 2.448 6 K HA 0.062 4.380 4.320 -0.003 0.000 0.278 6 K C 0.335 176.892 176.600 -0.071 0.000 1.009 6 K CA -0.171 56.048 56.287 -0.112 0.000 0.995 6 K CB 1.263 33.584 32.500 -0.297 0.000 0.917 6 K HN 0.423 nan 8.250 nan 0.000 0.481 7 V N 1.568 121.454 119.914 -0.046 0.000 3.565 7 V HA -0.024 4.094 4.120 -0.003 0.000 0.260 7 V C 0.135 176.224 176.094 -0.009 0.000 1.231 7 V CA 0.714 62.991 62.300 -0.039 0.000 1.100 7 V CB -0.755 31.026 31.823 -0.071 0.000 0.807 7 V HN 1.054 nan 8.190 nan 0.000 0.454 8 E N -0.447 119.772 120.200 0.032 0.000 2.365 8 E HA 0.127 4.475 4.350 -0.003 0.000 0.280 8 E C -0.989 175.743 176.600 0.220 0.000 1.188 8 E CA -0.822 55.632 56.400 0.090 0.000 0.931 8 E CB 0.611 30.349 29.700 0.063 0.000 1.201 8 E HN 0.055 nan 8.360 nan 0.000 0.423 9 K N 3.394 123.949 120.400 0.259 0.000 2.250 9 K HA 0.207 4.525 4.320 -0.003 0.000 0.280 9 K C 0.574 177.238 176.600 0.108 0.000 1.098 9 K CA -0.630 55.841 56.287 0.307 0.000 0.916 9 K CB 0.343 33.005 32.500 0.270 0.000 1.209 9 K HN 0.452 nan 8.250 nan 0.000 0.461 10 I N 2.517 123.132 120.570 0.075 0.000 2.070 10 I HA -0.040 4.128 4.170 -0.003 0.000 0.224 10 I C 1.357 177.472 176.117 -0.004 0.000 1.049 10 I CA 1.307 62.641 61.300 0.057 0.000 1.334 10 I CB -1.283 36.768 38.000 0.085 0.000 1.095 10 I HN 0.828 nan 8.210 nan 0.000 0.391 11 G N -0.008 108.759 108.800 -0.055 0.000 2.708 11 G HA2 0.416 4.374 3.960 -0.003 0.000 0.289 11 G HA3 0.416 4.374 3.960 -0.003 0.000 0.289 11 G C -1.194 173.642 174.900 -0.107 0.000 1.416 11 G CA -0.475 44.585 45.100 -0.067 0.000 0.829 11 G HN 0.153 nan 8.290 nan 0.000 0.480 12 E N 0.347 120.497 120.200 -0.084 0.000 2.152 12 E HA 0.395 4.743 4.350 -0.003 0.000 0.285 12 E C 0.499 177.057 176.600 -0.069 0.000 1.043 12 E CA -0.234 56.115 56.400 -0.084 0.000 0.839 12 E CB 1.513 31.172 29.700 -0.068 0.000 1.069 12 E HN 0.574 nan 8.360 nan 0.000 0.399 13 G N 1.156 109.923 108.800 -0.054 0.000 2.448 13 G HA2 0.136 4.094 3.960 -0.003 0.000 0.285 13 G HA3 0.136 4.094 3.960 -0.003 0.000 0.285 13 G C 1.041 175.911 174.900 -0.049 0.000 1.176 13 G CA -0.416 44.672 45.100 -0.020 0.000 0.852 13 G HN 0.462 nan 8.290 nan 0.000 0.530 14 T N -1.811 112.675 114.554 -0.112 0.000 3.139 14 T HA -0.078 4.270 4.350 -0.003 0.000 0.267 14 T C 1.010 175.400 174.700 -0.516 0.000 1.164 14 T CA 1.241 63.150 62.100 -0.317 0.000 1.075 14 T CB -0.362 68.251 68.868 -0.425 0.000 0.904 14 T HN 0.521 nan 8.240 nan 0.000 0.540 15 Y N -0.100 120.175 120.300 -0.041 0.000 2.441 15 Y HA 0.559 5.107 4.550 -0.003 0.000 0.266 15 Y C 1.563 177.442 175.900 -0.035 0.000 1.093 15 Y CA -0.302 57.778 58.100 -0.033 0.000 1.246 15 Y CB 1.012 39.457 38.460 -0.025 0.000 1.262 15 Y HN 0.493 nan 8.280 nan 0.000 0.518 16 G N -0.424 108.434 108.800 0.097 0.000 2.485 16 G HA2 0.353 4.311 3.960 -0.003 0.000 0.182 16 G HA3 0.353 4.311 3.960 -0.003 0.000 0.182 16 G C -1.944 172.946 174.900 -0.017 0.000 1.172 16 G CA -0.106 45.015 45.100 0.035 0.000 0.996 16 G HN -0.092 nan 8.290 nan 0.000 0.496 17 V N -0.025 119.856 119.914 -0.055 0.000 2.667 17 V HA 0.775 4.893 4.120 -0.003 0.000 0.308 17 V C -0.735 175.215 176.094 -0.240 0.000 1.048 17 V CA -0.684 61.505 62.300 -0.185 0.000 0.928 17 V CB 1.722 33.373 31.823 -0.286 0.000 1.004 17 V HN 0.766 nan 8.190 nan 0.000 0.444 18 V N 6.959 126.695 119.914 -0.296 0.000 2.448 18 V HA 0.543 4.661 4.120 -0.003 0.000 0.295 18 V C -1.137 174.809 176.094 -0.246 0.000 1.025 18 V CA -0.577 61.614 62.300 -0.182 0.000 0.859 18 V CB 1.369 33.166 31.823 -0.043 0.000 0.988 18 V HN 0.834 nan 8.190 nan 0.000 0.431 19 Y N 2.305 122.645 120.300 0.067 0.000 2.468 19 Y HA 0.535 5.083 4.550 -0.003 0.000 0.342 19 Y C 0.280 176.198 175.900 0.029 0.000 1.021 19 Y CA -1.047 57.078 58.100 0.043 0.000 1.079 19 Y CB 1.658 40.132 38.460 0.023 0.000 1.226 19 Y HN 0.510 nan 8.280 nan 0.000 0.460 20 K N 1.837 122.343 120.400 0.177 0.000 2.234 20 K HA 0.791 5.109 4.320 -0.003 0.000 0.282 20 K C -1.044 175.539 176.600 -0.028 0.000 1.039 20 K CA -0.185 56.092 56.287 -0.017 0.000 0.928 20 K CB 0.472 32.871 32.500 -0.168 0.000 1.039 20 K HN 0.834 nan 8.250 nan 0.000 0.470 21 A N 3.902 126.680 122.820 -0.070 0.000 2.569 21 A HA 0.594 4.912 4.320 -0.003 0.000 0.290 21 A C -1.505 176.082 177.584 0.006 0.000 1.136 21 A CA -0.925 51.096 52.037 -0.026 0.000 0.710 21 A CB 1.577 20.562 19.000 -0.025 0.000 1.303 21 A HN 0.795 nan 8.150 nan 0.000 0.413 22 R N 1.319 121.869 120.500 0.084 0.000 2.561 22 R HA 0.314 4.652 4.340 -0.003 0.000 0.297 22 R C -1.342 175.067 176.300 0.180 0.000 0.969 22 R CA -0.646 55.512 56.100 0.097 0.000 0.879 22 R CB 1.208 31.516 30.300 0.014 0.000 1.178 22 R HN 0.819 nan 8.270 nan 0.000 0.445 23 N N 3.498 122.295 118.700 0.162 0.000 2.430 23 N HA 0.038 4.776 4.740 -0.003 0.000 0.265 23 N C 0.123 175.556 175.510 -0.128 0.000 1.100 23 N CA 0.249 53.251 53.050 -0.080 0.000 0.961 23 N CB 1.319 39.791 38.487 -0.025 0.000 1.075 23 N HN 0.627 nan 8.380 nan 0.000 0.478 24 K N 2.442 122.716 120.400 -0.210 0.000 2.057 24 K HA -0.142 4.176 4.320 -0.003 0.000 0.206 24 K C 1.434 177.958 176.600 -0.127 0.000 1.050 24 K CA 0.797 57.000 56.287 -0.141 0.000 0.935 24 K CB -0.085 32.324 32.500 -0.152 0.000 0.715 24 K HN 0.393 nan 8.250 nan 0.000 0.439 25 L N 1.416 122.535 121.223 -0.174 0.000 1.871 25 L HA -0.212 4.126 4.340 -0.003 0.000 0.229 25 L C 2.327 179.148 176.870 -0.082 0.000 1.092 25 L CA 2.558 57.322 54.840 -0.126 0.000 0.815 25 L CB -1.333 40.635 42.059 -0.151 0.000 0.891 25 L HN 0.413 nan 8.230 nan 0.000 0.428 26 T N -1.752 112.761 114.554 -0.068 0.000 2.848 26 T HA -0.088 4.260 4.350 -0.003 0.000 0.269 26 T C 1.416 176.107 174.700 -0.016 0.000 1.081 26 T CA 1.245 63.328 62.100 -0.028 0.000 1.125 26 T CB -1.418 67.449 68.868 -0.002 0.000 0.848 26 T HN 1.282 nan 8.240 nan 0.000 0.503 27 G N 1.926 110.711 108.800 -0.026 0.000 2.198 27 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.260 27 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.260 27 G C -0.250 174.657 174.900 0.012 0.000 1.025 27 G CA 0.347 45.440 45.100 -0.012 0.000 0.769 27 G HN 1.139 nan 8.290 nan 0.000 0.507 28 E N -0.306 119.914 120.200 0.033 0.000 2.191 28 E HA 0.607 4.955 4.350 -0.003 0.000 0.278 28 E C -0.174 176.465 176.600 0.065 0.000 0.972 28 E CA -1.123 55.310 56.400 0.054 0.000 0.804 28 E CB 2.266 32.007 29.700 0.068 0.000 1.110 28 E HN 0.103 nan 8.360 nan 0.000 0.394 29 V N 3.989 123.925 119.914 0.036 0.000 2.488 29 V HA 0.236 4.354 4.120 -0.003 0.000 0.277 29 V C 0.512 176.617 176.094 0.018 0.000 1.046 29 V CA -0.164 62.118 62.300 -0.029 0.000 0.986 29 V CB 0.654 32.398 31.823 -0.131 0.000 0.989 29 V HN 0.633 nan 8.190 nan 0.000 0.475 30 V N 2.472 122.391 119.914 0.008 0.000 3.156 30 V HA 1.031 5.149 4.120 -0.003 0.000 0.310 30 V C -0.253 175.897 176.094 0.094 0.000 1.234 30 V CA -0.955 61.399 62.300 0.090 0.000 1.065 30 V CB 2.107 33.965 31.823 0.058 0.000 1.088 30 V HN 0.982 nan 8.190 nan 0.000 0.451 31 A N 1.503 124.441 122.820 0.196 0.000 2.273 31 A HA 0.820 5.138 4.320 -0.003 0.000 0.315 31 A C -0.977 176.704 177.584 0.161 0.000 1.256 31 A CA -0.416 51.764 52.037 0.238 0.000 0.851 31 A CB 0.703 19.896 19.000 0.321 0.000 1.172 31 A HN 1.014 nan 8.150 nan 0.000 0.508 32 L N 2.782 124.069 121.223 0.107 0.000 2.259 32 L HA 0.336 4.674 4.340 -0.003 0.000 0.288 32 L C 0.398 177.381 176.870 0.190 0.000 1.051 32 L CA 0.146 55.023 54.840 0.063 0.000 0.824 32 L CB 0.867 42.920 42.059 -0.009 0.000 1.206 32 L HN 0.685 nan 8.230 nan 0.000 0.429 33 K N 4.776 125.309 120.400 0.223 0.000 2.248 33 K HA 0.276 4.594 4.320 -0.003 0.000 0.281 33 K C -0.506 176.209 176.600 0.192 0.000 1.054 33 K CA -0.575 55.839 56.287 0.212 0.000 0.903 33 K CB 0.657 33.337 32.500 0.299 0.000 1.077 33 K HN 0.396 nan 8.250 nan 0.000 0.474 34 K N 5.792 126.285 120.400 0.156 0.000 2.211 34 K HA 0.270 4.588 4.320 -0.003 0.000 0.275 34 K C -0.271 176.329 176.600 -0.000 0.000 1.024 34 K CA -0.713 55.631 56.287 0.095 0.000 0.887 34 K CB 0.638 33.251 32.500 0.188 0.000 1.084 34 K HN 0.472 nan 8.250 nan 0.000 0.463 50 R N 1.282 121.779 120.500 -0.005 0.000 2.193 50 R HA -0.147 4.191 4.340 -0.003 0.000 0.229 50 R C 1.641 177.939 176.300 -0.004 0.000 1.110 50 R CA 1.358 57.457 56.100 -0.001 0.000 0.988 50 R CB 0.139 30.441 30.300 0.002 0.000 0.871 50 R HN 0.306 nan 8.270 nan 0.000 0.458 51 E N 1.083 121.279 120.200 -0.007 0.000 2.170 51 E HA -0.005 4.343 4.350 -0.003 0.000 0.191 51 E C 1.718 178.315 176.600 -0.006 0.000 0.981 51 E CA 0.738 57.135 56.400 -0.004 0.000 0.830 51 E CB 0.118 29.816 29.700 -0.005 0.000 0.775 51 E HN 0.281 nan 8.360 nan 0.000 0.470 52 I N -0.462 120.098 120.570 -0.017 0.000 2.333 52 I HA -0.129 4.039 4.170 -0.003 0.000 0.246 52 I C 2.134 178.244 176.117 -0.012 0.000 1.106 52 I CA 0.607 61.897 61.300 -0.016 0.000 1.411 52 I CB -0.426 37.554 38.000 -0.034 0.000 1.082 52 I HN -0.041 nan 8.210 nan 0.000 0.420 53 S N 1.769 117.462 115.700 -0.012 0.000 2.365 53 S HA -0.179 4.289 4.470 -0.003 0.000 0.225 53 S C 2.088 176.682 174.600 -0.010 0.000 1.039 53 S CA 1.515 59.709 58.200 -0.010 0.000 1.033 53 S CB -0.571 62.627 63.200 -0.004 0.000 0.887 53 S HN 0.331 nan 8.310 nan 0.000 0.447 54 L N 1.284 122.501 121.223 -0.010 0.000 1.990 54 L HA -0.179 4.159 4.340 -0.003 0.000 0.213 54 L C 2.203 179.062 176.870 -0.020 0.000 1.072 54 L CA 1.280 56.108 54.840 -0.018 0.000 0.755 54 L CB -0.754 41.295 42.059 -0.017 0.000 0.889 54 L HN 0.327 nan 8.230 nan 0.000 0.432 55 L N -0.481 120.741 121.223 -0.001 0.000 2.351 55 L HA -0.244 4.094 4.340 -0.003 0.000 0.220 55 L C 2.469 179.353 176.870 0.022 0.000 1.127 55 L CA 1.167 56.019 54.840 0.020 0.000 0.786 55 L CB -0.705 41.387 42.059 0.055 0.000 0.914 55 L HN 0.339 nan 8.230 nan 0.000 0.443 56 K N 0.104 120.505 120.400 0.002 0.000 2.217 56 K HA -0.087 4.231 4.320 -0.003 0.000 0.202 56 K C 1.450 178.052 176.600 0.004 0.000 1.051 56 K CA 0.782 57.068 56.287 -0.003 0.000 0.952 56 K CB 0.088 32.579 32.500 -0.016 0.000 0.736 56 K HN 0.395 nan 8.250 nan 0.000 0.453 57 E N 0.665 120.862 120.200 -0.006 0.000 2.479 57 E HA -0.037 4.311 4.350 -0.003 0.000 0.193 57 E C 0.267 176.868 176.600 0.001 0.000 1.049 57 E CA 0.090 56.484 56.400 -0.009 0.000 0.870 57 E CB 0.192 29.874 29.700 -0.031 0.000 0.944 57 E HN 0.065 nan 8.360 nan 0.000 0.492 58 L N 2.225 123.460 121.223 0.019 0.000 2.796 58 L HA 0.157 4.495 4.340 -0.003 0.000 0.235 58 L C -0.721 176.263 176.870 0.191 0.000 1.344 58 L CA 0.088 54.982 54.840 0.089 0.000 1.245 58 L CB -0.808 41.251 42.059 0.001 0.000 1.556 58 L HN -0.145 nan 8.230 nan 0.000 0.423 59 N N 0.975 119.759 118.700 0.140 0.000 2.479 59 N HA 0.464 5.202 4.740 -0.003 0.000 0.285 59 N C -1.027 174.362 175.510 -0.202 0.000 1.075 59 N CA -0.446 52.611 53.050 0.012 0.000 0.967 59 N CB 0.688 39.171 38.487 -0.008 0.000 1.137 59 N HN 0.424 nan 8.380 nan 0.000 0.472 60 H N 0.763 119.631 119.070 -0.336 0.000 3.094 60 H HA 0.156 4.710 4.556 -0.003 0.000 0.335 60 H C -2.249 172.934 175.328 -0.241 0.000 1.254 60 H CA -1.230 54.520 56.048 -0.497 0.000 1.240 60 H CB 1.747 31.009 29.762 -0.833 0.000 1.936 60 H HN 0.302 nan 8.280 nan 0.000 0.536 61 P HA -0.093 nan 4.420 nan 0.000 0.220 61 P C -0.170 177.115 177.300 -0.025 0.000 1.148 61 P CA 1.222 64.178 63.100 -0.240 0.000 0.803 61 P CB 0.307 31.811 31.700 -0.327 0.000 0.782 62 N N -0.494 118.346 118.700 0.233 0.000 2.295 62 N HA 0.242 4.980 4.740 -0.003 0.000 0.221 62 N C -0.067 175.533 175.510 0.151 0.000 1.129 62 N CA -0.015 53.155 53.050 0.200 0.000 0.836 62 N CB 0.057 38.664 38.487 0.200 0.000 1.040 62 N HN 0.196 nan 8.380 nan 0.000 0.494 63 I N 0.825 121.477 120.570 0.138 0.000 2.468 63 I HA 0.201 4.369 4.170 -0.003 0.000 0.285 63 I C -0.320 175.859 176.117 0.104 0.000 1.039 63 I CA -1.079 60.288 61.300 0.113 0.000 1.074 63 I CB 2.065 40.101 38.000 0.060 0.000 1.228 63 I HN -0.231 nan 8.210 nan 0.000 0.436 64 V N 6.413 126.389 119.914 0.104 0.000 2.583 64 V HA -0.118 4.000 4.120 -0.003 0.000 0.302 64 V C 0.853 177.061 176.094 0.189 0.000 1.033 64 V CA 0.354 62.714 62.300 0.100 0.000 1.194 64 V CB -0.061 31.779 31.823 0.029 0.000 0.879 64 V HN 0.693 nan 8.190 nan 0.000 0.482 65 K N 4.619 125.121 120.400 0.170 0.000 2.412 65 K HA 0.169 4.487 4.320 -0.003 0.000 0.281 65 K C -0.438 176.314 176.600 0.253 0.000 1.027 65 K CA -0.686 55.703 56.287 0.170 0.000 0.989 65 K CB 0.541 33.097 32.500 0.094 0.000 0.935 65 K HN 0.511 nan 8.250 nan 0.000 0.475 66 L N 7.125 128.444 121.223 0.159 0.000 2.268 66 L HA 0.152 4.490 4.340 -0.003 0.000 0.289 66 L C 0.450 177.242 176.870 -0.130 0.000 1.064 66 L CA 0.226 55.004 54.840 -0.103 0.000 0.824 66 L CB 0.535 42.545 42.059 -0.080 0.000 1.202 66 L HN 0.819 nan 8.230 nan 0.000 0.433 67 L N 2.811 123.936 121.223 -0.164 0.000 2.049 67 L HA 0.163 4.501 4.340 -0.003 0.000 0.203 67 L C 0.321 177.140 176.870 -0.085 0.000 1.074 67 L CA 0.762 55.557 54.840 -0.076 0.000 0.749 67 L CB -0.189 41.855 42.059 -0.024 0.000 0.907 67 L HN 0.584 nan 8.230 nan 0.000 0.439 68 D N -1.735 118.580 120.400 -0.141 0.000 2.596 68 D HA 0.507 5.145 4.640 -0.003 0.000 0.262 68 D C -1.257 174.968 176.300 -0.125 0.000 1.210 68 D CA -0.239 53.711 54.000 -0.084 0.000 0.873 68 D CB 3.574 44.378 40.800 0.007 0.000 1.408 68 D HN -0.318 nan 8.370 nan 0.000 0.441 69 V N 1.259 121.144 119.914 -0.048 0.000 2.638 69 V HA 0.545 4.663 4.120 -0.003 0.000 0.306 69 V C -0.329 175.799 176.094 0.057 0.000 1.052 69 V CA -0.639 61.646 62.300 -0.025 0.000 0.885 69 V CB 1.963 33.770 31.823 -0.027 0.000 0.999 69 V HN 0.385 nan 8.190 nan 0.000 0.424 70 I N 3.949 124.592 120.570 0.121 0.000 2.478 70 I HA 0.455 4.623 4.170 -0.003 0.000 0.287 70 I C -0.669 175.607 176.117 0.266 0.000 1.042 70 I CA -0.385 61.038 61.300 0.205 0.000 1.067 70 I CB 1.799 39.958 38.000 0.265 0.000 1.233 70 I HN 0.747 nan 8.210 nan 0.000 0.431 71 H N 5.798 124.925 119.070 0.095 0.000 2.505 71 H HA 0.714 5.268 4.556 -0.003 0.000 0.338 71 H C -1.420 173.953 175.328 0.075 0.000 1.057 71 H CA -0.413 55.666 56.048 0.052 0.000 1.202 71 H CB 1.524 31.297 29.762 0.019 0.000 1.466 71 H HN 0.685 nan 8.280 nan 0.000 0.499 72 T N 2.615 117.313 114.554 0.241 0.000 3.291 72 T HA 0.049 4.397 4.350 -0.003 0.000 0.344 72 T C -0.691 174.077 174.700 0.113 0.000 1.293 72 T CA -1.045 61.094 62.100 0.065 0.000 1.108 72 T CB 1.547 70.499 68.868 0.140 0.000 1.231 72 T HN 0.806 nan 8.240 nan 0.000 0.474 73 E N 2.344 122.565 120.200 0.035 0.000 2.149 73 E HA -0.379 3.969 4.350 -0.003 0.000 0.191 73 E C 0.496 177.150 176.600 0.091 0.000 1.384 73 E CA 1.110 57.546 56.400 0.060 0.000 0.698 73 E CB -2.102 27.633 29.700 0.058 0.000 1.086 73 E HN 1.053 nan 8.360 nan 0.000 0.338 74 N N -0.315 118.481 118.700 0.160 0.000 2.857 74 N HA -0.191 4.547 4.740 -0.003 0.000 0.242 74 N C -0.845 174.677 175.510 0.019 0.000 0.983 74 N CA 2.043 55.156 53.050 0.104 0.000 0.934 74 N CB -0.377 38.142 38.487 0.054 0.000 1.115 74 N HN 0.499 nan 8.380 nan 0.000 0.593 75 K N 0.705 121.115 120.400 0.016 0.000 2.211 75 K HA 0.368 4.686 4.320 -0.003 0.000 0.275 75 K C -0.265 176.162 176.600 -0.288 0.000 1.024 75 K CA -0.632 55.548 56.287 -0.178 0.000 0.887 75 K CB 1.586 33.994 32.500 -0.154 0.000 1.084 75 K HN 0.207 nan 8.250 nan 0.000 0.463 76 L N 3.914 124.880 121.223 -0.429 0.000 2.341 76 L HA 0.431 4.769 4.340 -0.003 0.000 0.278 76 L C -1.628 174.958 176.870 -0.473 0.000 1.005 76 L CA -0.594 54.045 54.840 -0.335 0.000 0.818 76 L CB 0.917 42.841 42.059 -0.225 0.000 1.259 76 L HN 0.411 nan 8.230 nan 0.000 0.418 77 Y N 5.199 125.511 120.300 0.020 0.000 2.350 77 Y HA 0.620 5.168 4.550 -0.003 0.000 0.338 77 Y C -0.680 175.183 175.900 -0.061 0.000 0.961 77 Y CA -0.824 57.272 58.100 -0.007 0.000 1.100 77 Y CB 1.681 40.133 38.460 -0.014 0.000 1.179 77 Y HN 0.343 nan 8.280 nan 0.000 0.454 78 L N 4.577 125.837 121.223 0.062 0.000 2.319 78 L HA 0.593 4.931 4.340 -0.003 0.000 0.281 78 L C -0.903 175.797 176.870 -0.284 0.000 1.005 78 L CA -1.081 53.667 54.840 -0.154 0.000 0.828 78 L CB 1.425 43.447 42.059 -0.062 0.000 1.227 78 L HN 0.345 nan 8.230 nan 0.000 0.415 79 V N 3.853 123.518 119.914 -0.416 0.000 2.364 79 V HA 0.402 4.520 4.120 -0.003 0.000 0.272 79 V C -0.204 175.621 176.094 -0.449 0.000 1.036 79 V CA -0.176 61.926 62.300 -0.330 0.000 0.880 79 V CB 0.826 32.502 31.823 -0.244 0.000 0.991 79 V HN 0.381 nan 8.190 nan 0.000 0.460 80 F N 2.193 122.149 119.950 0.010 0.000 2.523 80 F HA 0.497 5.022 4.527 -0.003 0.000 0.329 80 F C 0.786 176.622 175.800 0.061 0.000 1.061 80 F CA -1.098 56.923 58.000 0.035 0.000 0.967 80 F CB 1.186 40.207 39.000 0.035 0.000 1.218 80 F HN 0.618 nan 8.300 nan 0.000 0.480 81 E N 0.885 121.243 120.200 0.263 0.000 2.418 81 E HA 0.128 4.476 4.350 -0.003 0.000 0.261 81 E C -1.369 175.365 176.600 0.225 0.000 1.070 81 E CA -0.331 56.186 56.400 0.195 0.000 0.931 81 E CB 0.825 30.608 29.700 0.138 0.000 0.954 81 E HN 0.494 nan 8.360 nan 0.000 0.439 82 F N 2.499 122.479 119.950 0.050 0.000 2.443 82 F HA 0.468 4.993 4.527 -0.003 0.000 0.335 82 F C -1.567 174.220 175.800 -0.022 0.000 1.104 82 F CA -0.987 57.012 58.000 -0.002 0.000 1.013 82 F CB 0.864 39.834 39.000 -0.049 0.000 1.136 82 F HN 0.367 nan 8.300 nan 0.000 0.470 83 L N 5.750 126.392 121.223 -0.969 0.000 2.370 83 L HA 0.371 4.709 4.340 -0.003 0.000 0.266 83 L C 0.351 176.513 176.870 -1.180 0.000 1.002 83 L CA -0.500 53.925 54.840 -0.692 0.000 0.818 83 L CB 1.806 43.674 42.059 -0.318 0.000 1.325 83 L HN 0.649 nan 8.230 nan 0.000 0.418 84 H N -0.769 117.957 119.070 -0.573 0.000 2.428 84 H HA 0.112 4.666 4.556 -0.004 0.000 0.296 84 H C 0.180 175.408 175.328 -0.168 0.000 1.062 84 H CA 0.921 56.800 56.048 -0.282 0.000 1.350 84 H CB 0.254 30.028 29.762 0.019 0.000 1.403 84 H HN 0.507 nan 8.280 nan 0.000 0.533 85 Q N 0.689 120.458 119.800 -0.052 0.000 2.451 85 Q HA 0.255 4.593 4.340 -0.003 0.000 0.281 85 Q C -1.511 174.439 176.000 -0.083 0.000 1.099 85 Q CA -1.126 54.658 55.803 -0.032 0.000 0.806 85 Q CB 2.105 30.856 28.738 0.022 0.000 1.419 85 Q HN 0.303 nan 8.270 nan 0.000 0.427 86 D N 1.043 121.417 120.400 -0.044 0.000 2.269 86 D HA 0.142 4.780 4.640 -0.003 0.000 0.244 86 D C 0.539 176.837 176.300 -0.004 0.000 0.992 86 D CA -0.726 53.237 54.000 -0.062 0.000 0.894 86 D CB 1.042 41.804 40.800 -0.063 0.000 1.248 86 D HN 0.478 nan 8.370 nan 0.000 0.468 87 L N 1.132 122.333 121.223 -0.036 0.000 2.129 87 L HA -0.133 4.205 4.340 -0.003 0.000 0.212 87 L C 2.052 178.986 176.870 0.106 0.000 1.087 87 L CA 1.954 56.821 54.840 0.046 0.000 0.757 87 L CB -0.693 41.342 42.059 -0.040 0.000 0.896 87 L HN 0.701 nan 8.230 nan 0.000 0.434 88 K N -0.269 120.158 120.400 0.044 0.000 2.026 88 K HA -0.264 4.054 4.320 -0.003 0.000 0.208 88 K C 2.320 178.966 176.600 0.077 0.000 1.048 88 K CA 1.861 58.180 56.287 0.053 0.000 0.929 88 K CB -0.234 32.278 32.500 0.020 0.000 0.713 88 K HN 0.310 nan 8.250 nan 0.000 0.439 89 K N -0.411 120.039 120.400 0.082 0.000 2.147 89 K HA -0.168 4.150 4.320 -0.003 0.000 0.205 89 K C 1.901 178.596 176.600 0.158 0.000 1.049 89 K CA 1.265 57.611 56.287 0.097 0.000 0.936 89 K CB -0.206 32.346 32.500 0.086 0.000 0.722 89 K HN 0.194 nan 8.250 nan 0.000 0.446 90 F N 1.069 121.036 119.950 0.029 0.000 2.367 90 F HA 0.036 4.562 4.527 -0.002 0.000 0.298 90 F C 1.695 177.533 175.800 0.063 0.000 1.094 90 F CA 1.079 59.111 58.000 0.053 0.000 1.409 90 F CB 0.037 39.079 39.000 0.070 0.000 1.064 90 F HN -0.019 nan 8.300 nan 0.000 0.528 91 M N -0.469 119.122 119.600 -0.016 0.000 2.288 91 M HA -0.113 4.365 4.480 -0.003 0.000 0.266 91 M C 1.535 177.782 176.300 -0.089 0.000 1.072 91 M CA 1.053 56.289 55.300 -0.107 0.000 1.132 91 M CB -0.427 32.181 32.600 0.014 0.000 1.386 91 M HN -0.013 nan 8.290 nan 0.000 0.432 92 D N 1.115 121.498 120.400 -0.027 0.000 2.103 92 D HA -0.042 4.596 4.640 -0.003 0.000 0.199 92 D C 1.775 178.052 176.300 -0.039 0.000 0.978 92 D CA 1.327 55.318 54.000 -0.015 0.000 0.829 92 D CB -0.083 40.727 40.800 0.017 0.000 0.981 92 D HN 0.293 nan 8.370 nan 0.000 0.464 93 A N 0.471 123.268 122.820 -0.040 0.000 2.239 93 A HA 0.027 4.345 4.320 -0.003 0.000 0.209 93 A C 1.445 178.970 177.584 -0.097 0.000 1.171 93 A CA 1.029 53.044 52.037 -0.037 0.000 0.768 93 A CB -0.146 18.867 19.000 0.022 0.000 0.790 93 A HN 0.193 nan 8.150 nan 0.000 0.478 94 S N -2.721 112.875 115.700 -0.174 0.000 3.073 94 S HA 0.481 4.949 4.470 -0.003 0.000 0.252 94 S C 0.960 175.467 174.600 -0.154 0.000 0.953 94 S CA 0.526 58.605 58.200 -0.202 0.000 1.105 94 S CB -0.140 62.820 63.200 -0.399 0.000 1.070 94 S HN 0.690 nan 8.310 nan 0.000 0.574 95 A N 1.144 123.901 122.820 -0.105 0.000 2.167 95 A HA 0.442 4.760 4.320 -0.003 0.000 0.214 95 A C 1.743 179.293 177.584 -0.057 0.000 1.151 95 A CA 0.571 52.563 52.037 -0.074 0.000 0.735 95 A CB -0.420 18.550 19.000 -0.050 0.000 0.802 95 A HN 0.598 nan 8.150 nan 0.000 0.467 96 L N -2.013 119.179 121.223 -0.052 0.000 2.463 96 L HA 0.050 4.388 4.340 -0.003 0.000 0.219 96 L C 2.417 179.263 176.870 -0.039 0.000 1.088 96 L CA 1.404 56.220 54.840 -0.040 0.000 0.849 96 L CB 0.165 42.204 42.059 -0.032 0.000 1.012 96 L HN 0.416 nan 8.230 nan 0.000 0.468 97 T N -1.066 113.459 114.554 -0.047 0.000 3.001 97 T HA 0.293 4.641 4.350 -0.003 0.000 0.251 97 T C 0.821 175.495 174.700 -0.045 0.000 1.040 97 T CA 0.499 62.575 62.100 -0.039 0.000 0.985 97 T CB 0.018 68.865 68.868 -0.035 0.000 1.011 97 T HN 0.418 nan 8.240 nan 0.000 0.509 98 G N 1.634 110.396 108.800 -0.064 0.000 2.880 98 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.686 98 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.686 98 G C -0.456 174.406 174.900 -0.063 0.000 1.505 98 G CA -0.355 44.708 45.100 -0.062 0.000 1.057 98 G HN 0.615 nan 8.290 nan 0.000 0.599 99 I N 3.536 124.067 120.570 -0.065 0.000 2.471 99 I HA 0.167 4.335 4.170 -0.003 0.000 0.286 99 I C -1.406 174.729 176.117 0.029 0.000 1.079 99 I CA -1.526 59.759 61.300 -0.024 0.000 1.398 99 I CB 0.868 38.888 38.000 0.033 0.000 1.403 99 I HN 0.276 nan 8.210 nan 0.000 0.530 100 P HA -0.047 nan 4.420 nan 0.000 0.266 100 P C 0.584 177.906 177.300 0.036 0.000 1.195 100 P CA -0.273 62.844 63.100 0.027 0.000 0.768 100 P CB 0.670 32.381 31.700 0.019 0.000 0.838 101 L N 6.452 127.700 121.223 0.041 0.000 2.013 101 L HA -0.136 4.202 4.340 -0.003 0.000 0.212 101 L C -0.869 176.014 176.870 0.022 0.000 1.073 101 L CA 2.579 57.459 54.840 0.066 0.000 0.753 101 L CB -1.872 40.226 42.059 0.065 0.000 0.890 101 L HN 0.431 nan 8.230 nan 0.000 0.432 102 P HA -0.217 nan 4.420 nan 0.000 0.216 102 P C 1.834 179.079 177.300 -0.093 0.000 1.154 102 P CA 1.359 64.416 63.100 -0.071 0.000 0.865 102 P CB -0.103 31.556 31.700 -0.068 0.000 0.789 103 L N -1.053 120.108 121.223 -0.104 0.000 2.056 103 L HA -0.071 4.267 4.340 -0.003 0.000 0.207 103 L C 2.189 178.918 176.870 -0.236 0.000 1.078 103 L CA 1.563 56.253 54.840 -0.249 0.000 0.749 103 L CB -1.145 40.784 42.059 -0.216 0.000 0.901 103 L HN -0.110 nan 8.230 nan 0.000 0.433 104 I N -0.531 120.038 120.570 -0.001 0.000 2.226 104 I HA -0.334 3.834 4.170 -0.003 0.000 0.245 104 I C 2.522 178.748 176.117 0.182 0.000 1.100 104 I CA 1.502 62.903 61.300 0.167 0.000 1.374 104 I CB -0.276 37.881 38.000 0.262 0.000 1.057 104 I HN 0.308 nan 8.210 nan 0.000 0.413 105 K N 0.184 120.654 120.400 0.117 0.000 2.103 105 K HA -0.172 4.146 4.320 -0.003 0.000 0.204 105 K C 2.347 179.056 176.600 0.181 0.000 1.052 105 K CA 1.475 57.834 56.287 0.121 0.000 0.945 105 K CB -0.015 32.392 32.500 -0.154 0.000 0.722 105 K HN 0.117 nan 8.250 nan 0.000 0.443 106 S N -0.374 115.354 115.700 0.047 0.000 2.345 106 S HA -0.153 4.315 4.470 -0.003 0.000 0.220 106 S C 1.867 176.600 174.600 0.222 0.000 1.031 106 S CA 0.984 59.222 58.200 0.063 0.000 0.996 106 S CB -0.392 62.761 63.200 -0.077 0.000 0.882 106 S HN 0.360 nan 8.310 nan 0.000 0.445 107 Y N 1.355 121.714 120.300 0.099 0.000 2.114 107 Y HA -0.074 4.474 4.550 -0.004 0.000 0.282 107 Y C 2.369 178.311 175.900 0.069 0.000 1.165 107 Y CA 0.850 58.996 58.100 0.076 0.000 1.148 107 Y CB -1.316 37.195 38.460 0.086 0.000 0.972 107 Y HN 0.315 nan 8.280 nan 0.000 0.504 108 L N -0.907 120.475 121.223 0.264 0.000 2.083 108 L HA -0.197 4.141 4.340 -0.003 0.000 0.209 108 L C 2.203 179.126 176.870 0.088 0.000 1.083 108 L CA 1.486 56.411 54.840 0.142 0.000 0.752 108 L CB -1.135 40.943 42.059 0.031 0.000 0.899 108 L HN 0.143 nan 8.230 nan 0.000 0.433 109 F N -0.068 119.831 119.950 -0.085 0.000 2.186 109 F HA -0.202 4.323 4.527 -0.004 0.000 0.299 109 F C 2.426 178.088 175.800 -0.231 0.000 1.090 109 F CA 1.729 59.454 58.000 -0.459 0.000 1.307 109 F CB -0.132 38.609 39.000 -0.432 0.000 1.019 109 F HN 0.221 nan 8.300 nan 0.000 0.489 110 Q N -0.538 119.283 119.800 0.035 0.000 2.083 110 Q HA -0.150 4.188 4.340 -0.003 0.000 0.198 110 Q C 2.125 178.091 176.000 -0.057 0.000 0.969 110 Q CA 1.071 56.877 55.803 0.005 0.000 0.838 110 Q CB -0.273 28.536 28.738 0.118 0.000 0.900 110 Q HN 0.306 nan 8.270 nan 0.000 0.436 111 L N 0.599 121.800 121.223 -0.037 0.000 2.017 111 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 111 L C 2.136 178.949 176.870 -0.095 0.000 1.073 111 L CA 1.613 56.425 54.840 -0.048 0.000 0.745 111 L CB -0.984 41.059 42.059 -0.028 0.000 0.894 111 L HN 0.264 nan 8.230 nan 0.000 0.432 112 L N -1.286 119.844 121.223 -0.154 0.000 2.191 112 L HA -0.253 4.085 4.340 -0.003 0.000 0.212 112 L C 2.578 179.303 176.870 -0.243 0.000 1.103 112 L CA 0.937 55.663 54.840 -0.190 0.000 0.769 112 L CB -0.272 41.633 42.059 -0.257 0.000 0.908 112 L HN 0.409 nan 8.230 nan 0.000 0.438 113 Q N -0.658 118.962 119.800 -0.301 0.000 2.046 113 Q HA -0.126 4.212 4.340 -0.003 0.000 0.200 113 Q C 2.335 178.192 176.000 -0.238 0.000 0.975 113 Q CA 1.420 57.079 55.803 -0.240 0.000 0.836 113 Q CB -0.422 28.214 28.738 -0.171 0.000 0.896 113 Q HN 0.577 nan 8.270 nan 0.000 0.428 114 G N 0.896 109.562 108.800 -0.222 0.000 2.446 114 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.217 114 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.217 114 G C 1.320 176.076 174.900 -0.241 0.000 1.168 114 G CA 0.647 45.538 45.100 -0.348 0.000 0.771 114 G HN 0.129 nan 8.290 nan 0.000 0.551 115 L N 1.320 122.451 121.223 -0.154 0.000 2.046 115 L HA 0.106 4.444 4.340 -0.003 0.000 0.208 115 L C 3.276 179.953 176.870 -0.322 0.000 1.077 115 L CA 1.729 56.424 54.840 -0.241 0.000 0.747 115 L CB -0.918 41.020 42.059 -0.202 0.000 0.896 115 L HN 0.287 nan 8.230 nan 0.000 0.432 116 A N -1.486 121.232 122.820 -0.168 0.000 1.978 116 A HA -0.282 4.036 4.320 -0.003 0.000 0.220 116 A C 2.246 179.797 177.584 -0.054 0.000 1.170 116 A CA 1.859 53.853 52.037 -0.071 0.000 0.636 116 A CB -0.905 18.058 19.000 -0.063 0.000 0.810 116 A HN 0.446 nan 8.150 nan 0.000 0.448 117 F N 0.101 119.898 119.950 -0.254 0.000 2.118 117 F HA -0.133 4.391 4.527 -0.004 0.000 0.293 117 F C 2.464 178.195 175.800 -0.114 0.000 1.102 117 F CA 1.433 59.309 58.000 -0.207 0.000 1.247 117 F CB -0.756 38.009 39.000 -0.392 0.000 1.017 117 F HN 0.275 nan 8.300 nan 0.000 0.475 118 C N 0.632 119.734 119.300 -0.330 0.000 2.413 118 C HA -0.227 4.231 4.460 -0.003 0.000 0.277 118 C C 2.703 177.638 174.990 -0.091 0.000 1.228 118 C CA 1.725 60.518 59.018 -0.374 0.000 1.731 118 C CB -1.881 25.533 27.740 -0.544 0.000 2.042 118 C HN 0.571 nan 8.230 nan 0.000 0.468 119 H N 1.038 120.074 119.070 -0.056 0.000 2.352 119 H HA -0.148 4.406 4.556 -0.004 0.000 0.299 119 H C 2.473 177.742 175.328 -0.097 0.000 1.097 119 H CA 1.545 57.585 56.048 -0.014 0.000 1.311 119 H CB -0.174 29.608 29.762 0.033 0.000 1.377 119 H HN 0.616 nan 8.280 nan 0.000 0.504 120 S N 0.297 115.952 115.700 -0.075 0.000 2.465 120 S HA -0.190 4.278 4.470 -0.003 0.000 0.241 120 S C 1.165 175.553 174.600 -0.352 0.000 1.000 120 S CA 1.368 59.434 58.200 -0.224 0.000 0.964 120 S CB -0.370 62.638 63.200 -0.320 0.000 0.763 120 S HN 0.572 nan 8.310 nan 0.000 0.512 121 H N 0.214 119.161 119.070 -0.205 0.000 2.542 121 H HA 0.467 5.021 4.556 -0.003 0.000 0.283 121 H C 0.030 175.300 175.328 -0.097 0.000 1.059 121 H CA -0.527 55.400 56.048 -0.202 0.000 1.162 121 H CB 0.299 29.840 29.762 -0.370 0.000 1.539 121 H HN 0.156 nan 8.280 nan 0.000 0.543 122 R N -0.280 120.252 120.500 0.053 0.000 3.423 122 R HA -0.115 4.223 4.340 -0.003 0.000 0.271 122 R C -1.481 174.882 176.300 0.104 0.000 1.093 122 R CA 0.300 56.440 56.100 0.066 0.000 0.730 122 R CB -2.222 28.102 30.300 0.039 0.000 1.190 122 R HN 0.076 nan 8.270 nan 0.000 0.437 123 V N 1.327 121.339 119.914 0.164 0.000 2.483 123 V HA 0.501 4.619 4.120 -0.003 0.000 0.297 123 V C -0.102 176.265 176.094 0.454 0.000 1.027 123 V CA -0.875 61.563 62.300 0.230 0.000 0.855 123 V CB 1.746 33.653 31.823 0.141 0.000 0.995 123 V HN 0.047 nan 8.190 nan 0.000 0.424 124 L N 2.820 124.288 121.223 0.409 0.000 2.344 124 L HA 0.532 4.870 4.340 -0.003 0.000 0.272 124 L C 1.069 178.127 176.870 0.313 0.000 1.035 124 L CA -0.143 54.968 54.840 0.452 0.000 0.807 124 L CB 0.771 43.027 42.059 0.328 0.000 1.237 124 L HN 0.728 nan 8.230 nan 0.000 0.442 125 H N 1.178 120.232 119.070 -0.026 0.000 2.370 125 H HA 0.039 4.593 4.556 -0.003 0.000 0.304 125 H C 1.700 176.950 175.328 -0.130 0.000 1.055 125 H CA 1.564 57.303 56.048 -0.515 0.000 1.373 125 H CB 0.345 29.582 29.762 -0.876 0.000 1.423 125 H HN 0.623 nan 8.280 nan 0.000 0.533 126 R N -0.748 119.864 120.500 0.185 0.000 3.621 126 R HA -0.220 4.118 4.340 -0.003 0.000 0.410 126 R C -0.899 175.487 176.300 0.143 0.000 0.541 126 R CA 1.846 58.042 56.100 0.160 0.000 1.518 126 R CB -1.948 28.463 30.300 0.184 0.000 2.022 126 R HN 0.476 nan 8.270 nan 0.000 0.356 127 D N 0.413 121.004 120.400 0.318 0.000 2.945 127 D HA 0.314 4.952 4.640 -0.003 0.000 0.340 127 D C -0.692 175.626 176.300 0.029 0.000 1.240 127 D CA -0.364 53.746 54.000 0.183 0.000 0.749 127 D CB 0.386 41.260 40.800 0.124 0.000 1.217 127 D HN 0.292 nan 8.370 nan 0.000 0.514 128 L N 1.819 122.914 121.223 -0.213 0.000 2.397 128 L HA 0.402 4.740 4.340 -0.003 0.000 0.271 128 L C 0.484 177.134 176.870 -0.367 0.000 1.148 128 L CA 0.204 54.746 54.840 -0.496 0.000 0.825 128 L CB 0.646 42.440 42.059 -0.442 0.000 1.117 128 L HN 0.218 nan 8.230 nan 0.000 0.456 129 K N 1.400 121.517 120.400 -0.472 0.000 2.625 129 K HA 0.358 4.676 4.320 -0.003 0.000 0.284 129 K C -2.837 173.477 176.600 -0.477 0.000 0.984 129 K CA -1.483 54.363 56.287 -0.735 0.000 0.865 129 K CB 1.205 33.401 32.500 -0.505 0.000 1.468 129 K HN -0.054 nan 8.250 nan 0.000 0.407 130 P HA -0.264 nan 4.420 nan 0.000 0.217 130 P C 0.832 178.046 177.300 -0.144 0.000 1.158 130 P CA 1.746 64.725 63.100 -0.202 0.000 0.887 130 P CB 0.112 31.762 31.700 -0.083 0.000 0.792 131 Q N -0.710 119.011 119.800 -0.131 0.000 2.181 131 Q HA -0.178 4.160 4.340 -0.003 0.000 0.205 131 Q C 1.164 177.098 176.000 -0.111 0.000 0.980 131 Q CA 1.757 57.501 55.803 -0.098 0.000 0.862 131 Q CB -1.036 27.649 28.738 -0.087 0.000 0.905 131 Q HN 0.520 nan 8.270 nan 0.000 0.429 132 N N -0.508 118.109 118.700 -0.139 0.000 2.327 132 N HA 0.124 4.862 4.740 -0.003 0.000 0.231 132 N C -0.833 174.591 175.510 -0.144 0.000 1.130 132 N CA 0.036 53.012 53.050 -0.123 0.000 0.845 132 N CB 0.238 38.676 38.487 -0.080 0.000 1.073 132 N HN 0.057 nan 8.380 nan 0.000 0.496 133 L N 1.121 122.250 121.223 -0.157 0.000 2.316 133 L HA 0.456 4.794 4.340 -0.003 0.000 0.280 133 L C -0.645 176.123 176.870 -0.170 0.000 1.006 133 L CA -0.784 53.955 54.840 -0.167 0.000 0.836 133 L CB 1.331 43.277 42.059 -0.188 0.000 1.221 133 L HN 0.112 nan 8.230 nan 0.000 0.418 134 L N 5.230 126.354 121.223 -0.165 0.000 2.322 134 L HA 0.644 4.982 4.340 -0.003 0.000 0.279 134 L C -0.045 176.702 176.870 -0.204 0.000 1.036 134 L CA -0.675 54.060 54.840 -0.176 0.000 0.807 134 L CB 1.683 43.641 42.059 -0.168 0.000 1.226 134 L HN 0.547 nan 8.230 nan 0.000 0.433 135 I N -0.251 120.193 120.570 -0.211 0.000 3.002 135 I HA 0.671 4.839 4.170 -0.003 0.000 0.310 135 I C -0.933 175.103 176.117 -0.135 0.000 1.087 135 I CA -0.746 60.423 61.300 -0.217 0.000 1.017 135 I CB 2.249 40.051 38.000 -0.331 0.000 1.226 135 I HN 0.656 nan 8.210 nan 0.000 0.443 136 N N -0.134 118.512 118.700 -0.091 0.000 3.091 136 N HA 0.399 5.137 4.740 -0.003 0.000 0.329 136 N C 0.420 175.893 175.510 -0.061 0.000 1.430 136 N CA -0.108 52.910 53.050 -0.053 0.000 0.755 136 N CB 0.486 38.963 38.487 -0.017 0.000 1.626 136 N HN 0.705 nan 8.380 nan 0.000 0.614 137 T N -3.773 110.745 114.554 -0.059 0.000 3.088 137 T HA 0.078 4.426 4.350 -0.003 0.000 0.259 137 T C 0.487 175.156 174.700 -0.052 0.000 1.122 137 T CA 0.565 62.626 62.100 -0.064 0.000 1.095 137 T CB -0.272 68.552 68.868 -0.072 0.000 0.930 137 T HN 0.463 nan 8.240 nan 0.000 0.508 138 E N 1.250 121.430 120.200 -0.034 0.000 2.502 138 E HA 0.185 4.533 4.350 -0.003 0.000 0.194 138 E C 1.636 178.230 176.600 -0.010 0.000 1.062 138 E CA 0.466 56.852 56.400 -0.024 0.000 0.867 138 E CB -0.284 29.407 29.700 -0.014 0.000 0.888 138 E HN 0.748 nan 8.360 nan 0.000 0.510 139 G N 1.223 110.024 108.800 0.002 0.000 2.148 139 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.254 139 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.254 139 G C 0.418 175.408 174.900 0.150 0.000 0.981 139 G CA 0.352 45.481 45.100 0.048 0.000 0.670 139 G HN 0.507 nan 8.290 nan 0.000 0.528 140 A N -0.498 122.376 122.820 0.090 0.000 2.303 140 A HA 0.861 5.179 4.320 -0.003 0.000 0.317 140 A C -0.034 177.557 177.584 0.011 0.000 1.149 140 A CA -0.199 51.884 52.037 0.076 0.000 0.822 140 A CB 1.179 20.192 19.000 0.021 0.000 1.131 140 A HN 1.323 nan 8.150 nan 0.000 0.493 141 I N 0.725 121.274 120.570 -0.036 0.000 2.582 141 I HA 0.519 4.687 4.170 -0.003 0.000 0.292 141 I C -0.913 175.145 176.117 -0.098 0.000 1.066 141 I CA -0.604 60.577 61.300 -0.197 0.000 1.053 141 I CB 1.791 39.500 38.000 -0.485 0.000 1.241 141 I HN 0.721 nan 8.210 nan 0.000 0.421 142 K N 6.975 127.315 120.400 -0.099 0.000 2.385 142 K HA 0.552 4.870 4.320 -0.003 0.000 0.248 142 K C -1.446 175.141 176.600 -0.022 0.000 0.955 142 K CA -0.859 55.410 56.287 -0.030 0.000 0.816 142 K CB 2.558 35.051 32.500 -0.011 0.000 1.250 142 K HN 0.483 nan 8.250 nan 0.000 0.434 143 L N 2.075 123.337 121.223 0.064 0.000 2.319 143 L HA 0.368 4.706 4.340 -0.003 0.000 0.280 143 L C -0.047 176.913 176.870 0.149 0.000 1.099 143 L CA -0.275 54.644 54.840 0.132 0.000 0.828 143 L CB 1.059 43.346 42.059 0.380 0.000 1.150 143 L HN 0.699 nan 8.230 nan 0.000 0.442 144 A N 2.281 125.144 122.820 0.072 0.000 2.355 144 A HA 0.562 4.880 4.320 -0.003 0.000 0.324 144 A C -0.134 177.484 177.584 0.056 0.000 1.117 144 A CA -0.411 51.616 52.037 -0.017 0.000 0.785 144 A CB 0.849 19.773 19.000 -0.128 0.000 1.254 144 A HN 0.869 nan 8.150 nan 0.000 0.453 145 D N -0.650 119.673 120.400 -0.130 0.000 2.988 145 D HA -0.147 4.491 4.640 -0.003 0.000 0.221 145 D C -0.764 175.384 176.300 -0.254 0.000 1.122 145 D CA 0.828 54.746 54.000 -0.135 0.000 0.821 145 D CB -1.287 39.529 40.800 0.027 0.000 1.098 145 D HN 0.410 nan 8.370 nan 0.000 0.433 146 F N 1.171 121.017 119.950 -0.172 0.000 2.471 146 F HA 0.425 4.950 4.527 -0.003 0.000 0.365 146 F C 1.719 177.444 175.800 -0.125 0.000 1.095 146 F CA 1.246 59.135 58.000 -0.184 0.000 1.174 146 F CB 0.736 39.754 39.000 0.030 0.000 1.105 146 F HN 0.227 nan 8.300 nan 0.000 0.535 147 G N 4.106 112.985 108.800 0.130 0.000 2.195 147 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.246 147 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.246 147 G C 0.915 175.818 174.900 0.006 0.000 0.984 147 G CA 0.335 45.521 45.100 0.144 0.000 0.633 147 G HN 0.609 nan 8.290 nan 0.000 0.525 148 L N 0.917 122.079 121.223 -0.102 0.000 2.275 148 L HA 0.369 4.707 4.340 -0.003 0.000 0.215 148 L C 3.043 179.856 176.870 -0.094 0.000 1.119 148 L CA 2.336 57.034 54.840 -0.236 0.000 0.790 148 L CB -0.494 41.195 42.059 -0.617 0.000 0.919 148 L HN 0.476 nan 8.230 nan 0.000 0.443 149 A N -0.555 122.305 122.820 0.066 0.000 1.929 149 A HA -0.086 4.232 4.320 -0.003 0.000 0.216 149 A C 1.807 179.459 177.584 0.114 0.000 1.176 149 A CA 0.558 52.700 52.037 0.175 0.000 0.628 149 A CB -0.273 18.820 19.000 0.154 0.000 0.816 149 A HN 0.351 nan 8.150 nan 0.000 0.444 165 T N 2.448 116.878 114.554 -0.206 0.000 2.940 165 T HA 0.349 4.697 4.350 -0.003 0.000 0.309 165 T C 0.768 175.375 174.700 -0.156 0.000 1.056 165 T CA 0.717 62.619 62.100 -0.331 0.000 1.137 165 T CB 1.179 69.806 68.868 -0.402 0.000 0.976 165 T HN 0.374 nan 8.240 nan 0.000 0.547 166 L N 0.391 121.544 121.223 -0.117 0.000 2.858 166 L HA 0.219 4.557 4.340 -0.003 0.000 0.251 166 L C 1.419 178.383 176.870 0.157 0.000 1.149 166 L CA -0.325 54.539 54.840 0.039 0.000 0.955 166 L CB 0.111 42.194 42.059 0.041 0.000 1.289 166 L HN 0.666 nan 8.230 nan 0.000 0.542 167 W N 0.122 121.309 121.300 -0.188 0.000 2.364 167 W HA -0.162 4.498 4.660 -0.001 0.000 0.281 167 W C 1.305 177.545 176.519 -0.465 0.000 1.219 167 W CA 0.609 57.704 57.345 -0.417 0.000 1.220 167 W CB -0.893 28.099 29.460 -0.781 0.000 1.127 167 W HN 0.233 nan 8.180 nan 0.000 0.556 168 Y N -1.015 119.496 120.300 0.352 0.000 2.636 168 Y HA 0.310 4.858 4.550 -0.003 0.000 0.260 168 Y C 1.030 177.116 175.900 0.310 0.000 1.177 168 Y CA -0.902 57.395 58.100 0.329 0.000 1.209 168 Y CB -0.484 38.093 38.460 0.195 0.000 1.166 168 Y HN -0.318 nan 8.280 nan 0.000 0.531 169 R N 1.792 122.460 120.500 0.281 0.000 2.308 169 R HA 0.618 4.956 4.340 -0.003 0.000 0.305 169 R C 0.196 176.424 176.300 -0.120 0.000 1.053 169 R CA -0.316 55.835 56.100 0.085 0.000 0.957 169 R CB 0.543 30.846 30.300 0.005 0.000 1.022 169 R HN 0.269 nan 8.270 nan 0.000 0.461 170 A N 6.328 128.950 122.820 -0.330 0.000 2.466 170 A HA 0.191 4.508 4.320 -0.003 0.000 0.238 170 A C -1.536 175.669 177.584 -0.633 0.000 1.074 170 A CA -1.211 50.295 52.037 -0.884 0.000 0.774 170 A CB 0.117 18.825 19.000 -0.487 0.000 1.015 170 A HN 0.739 nan 8.150 nan 0.000 0.498 171 P HA -0.233 nan 4.420 nan 0.000 0.215 171 P C 1.062 178.419 177.300 0.096 0.000 1.153 171 P CA 1.719 64.697 63.100 -0.205 0.000 0.853 171 P CB -0.022 31.681 31.700 0.006 0.000 0.788 172 E N 0.441 120.752 120.200 0.184 0.000 2.160 172 E HA -0.156 4.192 4.350 -0.003 0.000 0.195 172 E C 2.230 178.914 176.600 0.140 0.000 0.991 172 E CA 1.001 57.600 56.400 0.333 0.000 0.810 172 E CB -1.175 28.754 29.700 0.380 0.000 0.742 172 E HN 0.312 nan 8.360 nan 0.000 0.466 173 I N 0.933 121.493 120.570 -0.017 0.000 2.233 173 I HA -0.220 3.947 4.170 -0.003 0.000 0.243 173 I C 2.644 178.746 176.117 -0.025 0.000 1.093 173 I CA 0.811 62.065 61.300 -0.076 0.000 1.380 173 I CB -0.182 37.651 38.000 -0.278 0.000 1.067 173 I HN 0.041 nan 8.210 nan 0.000 0.413 174 L N 0.201 121.394 121.223 -0.050 0.000 2.191 174 L HA -0.181 4.157 4.340 -0.003 0.000 0.212 174 L C 2.075 178.961 176.870 0.027 0.000 1.103 174 L CA 1.041 55.858 54.840 -0.039 0.000 0.769 174 L CB -0.352 41.651 42.059 -0.094 0.000 0.908 174 L HN 0.288 nan 8.230 nan 0.000 0.438 175 L N -0.349 120.926 121.223 0.087 0.000 2.612 175 L HA 0.162 4.500 4.340 -0.003 0.000 0.230 175 L C 1.298 178.231 176.870 0.105 0.000 1.140 175 L CA 0.448 55.372 54.840 0.140 0.000 0.896 175 L CB -0.242 41.920 42.059 0.171 0.000 1.065 175 L HN 0.468 nan 8.230 nan 0.000 0.447 176 G N -0.660 108.187 108.800 0.077 0.000 2.131 176 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.223 176 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.223 176 G C 0.252 175.186 174.900 0.058 0.000 0.990 176 G CA -0.053 45.081 45.100 0.058 0.000 0.671 176 G HN 0.326 nan 8.290 nan 0.000 0.521 177 C N 1.861 121.223 119.300 0.103 0.000 2.629 177 C HA 0.536 4.994 4.460 -0.003 0.000 0.410 177 C C 2.041 177.083 174.990 0.086 0.000 1.339 177 C CA 0.453 59.541 59.018 0.116 0.000 1.810 177 C CB 0.034 27.899 27.740 0.208 0.000 2.549 177 C HN 0.577 nan 8.230 nan 0.000 0.589 178 K N 3.643 123.975 120.400 -0.113 0.000 2.323 178 K HA 0.014 4.332 4.320 -0.003 0.000 0.197 178 K C -0.434 175.775 176.600 -0.652 0.000 1.043 178 K CA 0.975 57.026 56.287 -0.394 0.000 0.997 178 K CB 0.108 32.223 32.500 -0.641 0.000 0.807 178 K HN 0.745 nan 8.250 nan 0.000 0.497 179 Y N 2.098 122.362 120.300 -0.060 0.000 2.635 179 Y HA 0.208 4.756 4.550 -0.003 0.000 0.373 179 Y C -0.433 175.398 175.900 -0.114 0.000 1.000 179 Y CA -2.130 55.875 58.100 -0.159 0.000 1.219 179 Y CB -0.324 38.093 38.460 -0.072 0.000 1.294 179 Y HN 0.031 nan 8.280 nan 0.000 0.612 180 Y N -0.910 119.461 120.300 0.118 0.000 2.314 180 Y HA 0.641 5.189 4.550 -0.003 0.000 0.334 180 Y C 0.650 176.607 175.900 0.095 0.000 1.266 180 Y CA -1.473 56.689 58.100 0.104 0.000 1.391 180 Y CB 0.416 38.920 38.460 0.074 0.000 1.306 180 Y HN 0.236 nan 8.280 nan 0.000 0.558 181 S N -0.495 115.393 115.700 0.313 0.000 2.713 181 S HA 0.260 4.728 4.470 -0.003 0.000 0.296 181 S C 1.103 175.799 174.600 0.161 0.000 1.114 181 S CA -0.158 58.148 58.200 0.177 0.000 0.997 181 S CB 0.459 63.713 63.200 0.090 0.000 1.249 181 S HN 0.933 nan 8.310 nan 0.000 0.534 182 T N -1.903 112.626 114.554 -0.043 0.000 2.977 182 T HA 0.021 4.369 4.350 -0.003 0.000 0.271 182 T C 1.838 176.481 174.700 -0.095 0.000 1.105 182 T CA 0.992 62.889 62.100 -0.338 0.000 1.116 182 T CB -0.988 67.330 68.868 -0.918 0.000 0.878 182 T HN 0.860 nan 8.240 nan 0.000 0.509 183 A N 1.931 124.771 122.820 0.033 0.000 2.019 183 A HA 0.086 4.404 4.320 -0.003 0.000 0.219 183 A C 2.680 180.369 177.584 0.175 0.000 1.164 183 A CA 1.524 53.630 52.037 0.116 0.000 0.644 183 A CB -1.057 18.008 19.000 0.108 0.000 0.805 183 A HN 0.775 nan 8.150 nan 0.000 0.449 184 V N -1.791 118.214 119.914 0.152 0.000 2.407 184 V HA -0.233 3.885 4.120 -0.003 0.000 0.248 184 V C 1.729 177.944 176.094 0.202 0.000 1.055 184 V CA 2.458 64.829 62.300 0.119 0.000 1.049 184 V CB -0.878 30.918 31.823 -0.045 0.000 0.662 184 V HN 0.391 nan 8.190 nan 0.000 0.455 185 D N 0.582 121.125 120.400 0.237 0.000 2.144 185 D HA -0.059 4.579 4.640 -0.003 0.000 0.200 185 D C 2.222 178.666 176.300 0.240 0.000 0.978 185 D CA 1.454 55.603 54.000 0.248 0.000 0.833 185 D CB -0.139 40.883 40.800 0.371 0.000 0.961 185 D HN 0.420 nan 8.370 nan 0.000 0.470 186 I N 0.431 121.164 120.570 0.272 0.000 2.226 186 I HA -0.224 3.944 4.170 -0.003 0.000 0.245 186 I C 2.377 178.635 176.117 0.235 0.000 1.100 186 I CA 0.760 62.195 61.300 0.225 0.000 1.374 186 I CB -1.045 37.080 38.000 0.208 0.000 1.057 186 I HN 0.285 nan 8.210 nan 0.000 0.413 187 W N 2.215 123.573 121.300 0.096 0.000 2.355 187 W HA -0.219 4.439 4.660 -0.004 0.000 0.309 187 W C 2.589 179.191 176.519 0.139 0.000 1.206 187 W CA 1.894 59.301 57.345 0.103 0.000 1.284 187 W CB -0.418 29.094 29.460 0.087 0.000 1.145 187 W HN 0.100 nan 8.180 nan 0.000 0.502 188 S N 1.392 117.357 115.700 0.442 0.000 2.353 188 S HA -0.254 4.214 4.470 -0.003 0.000 0.222 188 S C 1.735 176.436 174.600 0.169 0.000 1.035 188 S CA 1.690 60.094 58.200 0.340 0.000 1.025 188 S CB -1.074 62.256 63.200 0.218 0.000 0.902 188 S HN 0.227 nan 8.310 nan 0.000 0.440 189 L N 2.140 123.427 121.223 0.107 0.000 2.079 189 L HA -0.013 4.325 4.340 -0.003 0.000 0.210 189 L C 2.266 179.198 176.870 0.103 0.000 1.081 189 L CA 1.910 56.791 54.840 0.068 0.000 0.752 189 L CB -1.457 40.637 42.059 0.057 0.000 0.896 189 L HN 0.333 nan 8.230 nan 0.000 0.433 190 G N -1.569 107.270 108.800 0.065 0.000 2.418 190 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.217 190 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.217 190 G C 1.642 176.511 174.900 -0.051 0.000 1.158 190 G CA 0.979 46.090 45.100 0.018 0.000 0.771 190 G HN 0.518 nan 8.290 nan 0.000 0.545 191 C N 0.466 119.715 119.300 -0.086 0.000 2.429 191 C HA 0.034 4.492 4.460 -0.003 0.000 0.277 191 C C 2.853 177.892 174.990 0.082 0.000 1.262 191 C CA 0.495 59.474 59.018 -0.065 0.000 1.733 191 C CB -0.969 26.861 27.740 0.151 0.000 2.010 191 C HN 0.474 nan 8.230 nan 0.000 0.483 192 I N 0.312 120.985 120.570 0.172 0.000 2.226 192 I HA -0.206 3.962 4.170 -0.003 0.000 0.245 192 I C 2.457 178.679 176.117 0.175 0.000 1.100 192 I CA 1.566 62.952 61.300 0.144 0.000 1.374 192 I CB -0.658 37.353 38.000 0.018 0.000 1.057 192 I HN 0.264 nan 8.210 nan 0.000 0.413 193 F N 2.358 122.307 119.950 -0.001 0.000 2.161 193 F HA -0.189 4.337 4.527 -0.002 0.000 0.300 193 F C 2.382 178.157 175.800 -0.042 0.000 1.089 193 F CA 1.195 59.196 58.000 0.002 0.000 1.282 193 F CB -0.675 38.315 39.000 -0.016 0.000 1.010 193 F HN 0.006 nan 8.300 nan 0.000 0.485 194 A N -0.213 122.494 122.820 -0.189 0.000 1.929 194 A HA -0.161 4.157 4.320 -0.003 0.000 0.216 194 A C 2.287 179.741 177.584 -0.217 0.000 1.176 194 A CA 1.437 53.254 52.037 -0.367 0.000 0.628 194 A CB -0.880 17.876 19.000 -0.407 0.000 0.816 194 A HN 0.523 nan 8.150 nan 0.000 0.444 195 E N -0.514 119.632 120.200 -0.089 0.000 2.072 195 E HA -0.157 4.191 4.350 -0.003 0.000 0.191 195 E C 2.054 178.654 176.600 0.000 0.000 0.985 195 E CA 1.188 57.567 56.400 -0.034 0.000 0.801 195 E CB -0.185 29.560 29.700 0.075 0.000 0.750 195 E HN 0.644 nan 8.360 nan 0.000 0.452 196 M N -0.013 119.626 119.600 0.065 0.000 2.108 196 M HA -0.178 4.300 4.480 -0.003 0.000 0.261 196 M C 2.302 178.631 176.300 0.048 0.000 1.066 196 M CA 1.098 56.458 55.300 0.101 0.000 1.107 196 M CB -0.100 32.632 32.600 0.221 0.000 1.356 196 M HN 0.092 nan 8.290 nan 0.000 0.406 197 V N 0.114 120.027 119.914 -0.002 0.000 2.323 197 V HA -0.207 3.911 4.120 -0.003 0.000 0.244 197 V C 2.572 178.617 176.094 -0.082 0.000 1.041 197 V CA 2.319 64.588 62.300 -0.052 0.000 1.025 197 V CB -0.971 30.749 31.823 -0.171 0.000 0.656 197 V HN 0.638 nan 8.190 nan 0.000 0.451 198 T N -3.275 111.208 114.554 -0.118 0.000 3.057 198 T HA 0.042 4.390 4.350 -0.003 0.000 0.254 198 T C 1.066 175.712 174.700 -0.091 0.000 1.094 198 T CA 0.233 62.261 62.100 -0.120 0.000 1.088 198 T CB -0.082 68.686 68.868 -0.168 0.000 0.934 198 T HN 0.459 nan 8.240 nan 0.000 0.497 199 R N -0.085 120.373 120.500 -0.070 0.000 3.654 199 R HA -0.089 4.249 4.340 -0.003 0.000 0.302 199 R C -0.200 176.067 176.300 -0.056 0.000 1.166 199 R CA 0.470 56.539 56.100 -0.051 0.000 0.810 199 R CB -1.824 28.445 30.300 -0.052 0.000 1.323 199 R HN 0.526 nan 8.270 nan 0.000 0.478 200 R N -0.434 120.019 120.500 -0.079 0.000 2.561 200 R HA 0.508 4.846 4.340 -0.003 0.000 0.266 200 R C -0.902 175.309 176.300 -0.148 0.000 1.091 200 R CA 0.087 56.125 56.100 -0.103 0.000 0.927 200 R CB 1.486 31.708 30.300 -0.132 0.000 1.240 200 R HN 0.196 nan 8.270 nan 0.000 0.449 201 A N 2.983 125.701 122.820 -0.170 0.000 2.587 201 A HA -0.028 4.290 4.320 -0.003 0.000 0.233 201 A C 0.810 178.163 177.584 -0.385 0.000 1.049 201 A CA 0.019 51.901 52.037 -0.259 0.000 0.754 201 A CB 0.206 18.870 19.000 -0.559 0.000 0.977 201 A HN 0.696 nan 8.150 nan 0.000 0.509 202 L N 1.766 122.721 121.223 -0.446 0.000 2.022 202 L HA 0.228 4.566 4.340 -0.003 0.000 0.204 202 L C 0.231 176.675 176.870 -0.709 0.000 1.076 202 L CA 1.757 56.180 54.840 -0.694 0.000 0.749 202 L CB -0.339 41.123 42.059 -0.996 0.000 0.903 202 L HN 0.597 nan 8.230 nan 0.000 0.439 203 F N 0.747 120.506 119.950 -0.318 0.000 2.363 203 F HA 0.426 4.951 4.527 -0.004 0.000 0.366 203 F C -2.144 173.309 175.800 -0.577 0.000 1.083 203 F CA -3.059 54.749 58.000 -0.321 0.000 1.176 203 F CB 0.101 39.026 39.000 -0.125 0.000 1.432 203 F HN 0.009 nan 8.300 nan 0.000 0.482 204 P HA 0.160 nan 4.420 nan 0.000 0.225 204 P C 0.657 177.557 177.300 -0.667 0.000 1.813 204 P CA -0.027 62.167 63.100 -1.511 0.000 1.013 204 P CB 0.417 31.360 31.700 -1.261 0.000 1.961 205 G N 1.864 110.531 108.800 -0.222 0.000 2.442 205 G HA2 0.175 4.133 3.960 -0.003 0.000 0.249 205 G HA3 0.175 4.133 3.960 -0.003 0.000 0.249 205 G C 0.418 175.474 174.900 0.259 0.000 1.263 205 G CA -0.390 44.746 45.100 0.059 0.000 0.846 205 G HN 0.316 nan 8.290 nan 0.000 0.555 206 D N -0.817 119.652 120.400 0.115 0.000 2.462 206 D HA 0.148 4.786 4.640 -0.003 0.000 0.221 206 D C 0.460 176.776 176.300 0.027 0.000 1.173 206 D CA 0.162 54.228 54.000 0.111 0.000 0.831 206 D CB 0.092 40.942 40.800 0.083 0.000 1.001 206 D HN 0.515 nan 8.370 nan 0.000 0.499 207 S N -1.706 113.989 115.700 -0.007 0.000 2.622 207 S HA 0.145 4.613 4.470 -0.003 0.000 0.275 207 S C 0.395 174.937 174.600 -0.096 0.000 1.112 207 S CA -0.791 57.376 58.200 -0.054 0.000 0.837 207 S CB 1.129 64.285 63.200 -0.073 0.000 1.082 207 S HN -0.122 nan 8.310 nan 0.000 0.456 208 E N -0.005 120.129 120.200 -0.110 0.000 2.118 208 E HA -0.136 4.212 4.350 -0.003 0.000 0.195 208 E C 1.523 177.969 176.600 -0.256 0.000 0.992 208 E CA 1.511 57.825 56.400 -0.143 0.000 0.804 208 E CB -0.209 29.424 29.700 -0.111 0.000 0.741 208 E HN 0.561 nan 8.360 nan 0.000 0.458 209 I N 1.498 121.874 120.570 -0.324 0.000 2.286 209 I HA -0.202 3.966 4.170 -0.003 0.000 0.245 209 I C 1.888 177.561 176.117 -0.739 0.000 1.104 209 I CA 1.462 62.388 61.300 -0.624 0.000 1.397 209 I CB -0.141 37.505 38.000 -0.591 0.000 1.072 209 I HN -0.047 nan 8.210 nan 0.000 0.417 210 D N -0.730 119.427 120.400 -0.405 0.000 2.144 210 D HA -0.266 4.372 4.640 -0.003 0.000 0.199 210 D C 2.133 178.301 176.300 -0.219 0.000 0.984 210 D CA 1.136 54.982 54.000 -0.256 0.000 0.834 210 D CB -0.010 40.712 40.800 -0.130 0.000 0.955 210 D HN 0.336 nan 8.370 nan 0.000 0.465 211 Q N -0.240 119.436 119.800 -0.206 0.000 2.046 211 Q HA -0.069 4.269 4.340 -0.003 0.000 0.200 211 Q C 1.999 177.836 176.000 -0.273 0.000 0.975 211 Q CA 1.090 56.797 55.803 -0.161 0.000 0.836 211 Q CB -0.655 28.032 28.738 -0.086 0.000 0.896 211 Q HN 0.375 nan 8.270 nan 0.000 0.428 212 L N -0.410 120.583 121.223 -0.385 0.000 2.046 212 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 212 L C 1.880 178.304 176.870 -0.744 0.000 1.077 212 L CA 1.681 56.163 54.840 -0.596 0.000 0.747 212 L CB -0.652 41.007 42.059 -0.666 0.000 0.896 212 L HN 0.261 nan 8.230 nan 0.000 0.432 213 F N -0.196 119.345 119.950 -0.683 0.000 2.259 213 F HA -0.057 4.468 4.527 -0.004 0.000 0.298 213 F C 2.621 178.108 175.800 -0.522 0.000 1.088 213 F CA 0.828 58.516 58.000 -0.521 0.000 1.358 213 F CB -0.979 37.872 39.000 -0.248 0.000 1.040 213 F HN 0.111 nan 8.300 nan 0.000 0.505 214 R N 0.093 120.458 120.500 -0.225 0.000 2.092 214 R HA -0.105 4.233 4.340 -0.003 0.000 0.231 214 R C 2.267 178.421 176.300 -0.244 0.000 1.119 214 R CA 1.238 57.206 56.100 -0.219 0.000 0.970 214 R CB -0.394 29.830 30.300 -0.128 0.000 0.864 214 R HN 0.249 nan 8.270 nan 0.000 0.440 215 I N 0.004 120.327 120.570 -0.412 0.000 2.142 215 I HA -0.277 3.891 4.170 -0.003 0.000 0.240 215 I C 1.813 177.982 176.117 0.087 0.000 1.078 215 I CA 1.107 62.076 61.300 -0.552 0.000 1.343 215 I CB -0.326 37.451 38.000 -0.371 0.000 1.046 215 I HN 0.047 nan 8.210 nan 0.000 0.405 216 F N 1.466 121.423 119.950 0.012 0.000 2.091 216 F HA -0.214 4.310 4.527 -0.004 0.000 0.299 216 F C 2.678 178.521 175.800 0.072 0.000 1.103 216 F CA 1.402 59.504 58.000 0.170 0.000 1.228 216 F CB -1.263 37.898 39.000 0.268 0.000 0.984 216 F HN 0.044 nan 8.300 nan 0.000 0.477 217 R N -0.856 119.586 120.500 -0.096 0.000 2.241 217 R HA -0.087 4.251 4.340 -0.003 0.000 0.224 217 R C 1.821 178.083 176.300 -0.064 0.000 1.101 217 R CA 1.594 57.483 56.100 -0.353 0.000 0.995 217 R CB -0.364 29.483 30.300 -0.756 0.000 0.870 217 R HN 0.284 nan 8.270 nan 0.000 0.463 218 T N 0.106 114.689 114.554 0.049 0.000 3.044 218 T HA 0.126 4.474 4.350 -0.003 0.000 0.237 218 T C 1.559 176.353 174.700 0.156 0.000 1.001 218 T CA 0.343 62.499 62.100 0.093 0.000 1.160 218 T CB 0.160 69.148 68.868 0.200 0.000 0.889 218 T HN 0.066 nan 8.240 nan 0.000 0.442 219 L N 1.046 122.410 121.223 0.235 0.000 2.591 219 L HA 0.367 4.705 4.340 -0.003 0.000 0.228 219 L C 1.140 178.254 176.870 0.406 0.000 1.133 219 L CA -0.155 54.859 54.840 0.289 0.000 0.880 219 L CB -0.802 41.352 42.059 0.158 0.000 1.033 219 L HN 0.477 nan 8.230 nan 0.000 0.450 220 G N 0.273 109.293 108.800 0.367 0.000 2.777 220 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.686 220 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.686 220 G C -0.186 174.848 174.900 0.223 0.000 1.177 220 G CA -0.809 44.476 45.100 0.309 0.000 0.775 220 G HN -0.031 nan 8.290 nan 0.000 0.613 221 T N 5.204 119.782 114.554 0.040 0.000 2.831 221 T HA 0.394 4.742 4.350 -0.003 0.000 0.291 221 T C -1.106 173.384 174.700 -0.350 0.000 0.981 221 T CA 0.559 62.420 62.100 -0.397 0.000 1.174 221 T CB 0.793 69.487 68.868 -0.291 0.000 0.929 221 T HN 0.650 nan 8.240 nan 0.000 0.532 222 P HA 0.273 nan 4.420 nan 0.000 0.275 222 P C -0.890 176.289 177.300 -0.200 0.000 1.227 222 P CA -0.407 62.439 63.100 -0.423 0.000 0.781 222 P CB 0.911 32.208 31.700 -0.672 0.000 0.906 223 D N 0.264 120.608 120.400 -0.093 0.000 2.758 223 D HA 0.205 4.843 4.640 -0.003 0.000 0.279 223 D C 0.798 177.060 176.300 -0.063 0.000 1.111 223 D CA -0.588 53.358 54.000 -0.089 0.000 1.109 223 D CB 0.149 40.921 40.800 -0.046 0.000 1.428 223 D HN 0.117 nan 8.370 nan 0.000 0.586 224 E N -0.521 119.631 120.200 -0.080 0.000 2.347 224 E HA -0.012 4.336 4.350 -0.003 0.000 0.196 224 E C 1.947 178.553 176.600 0.010 0.000 1.008 224 E CA 0.370 56.737 56.400 -0.055 0.000 0.852 224 E CB -0.034 29.621 29.700 -0.076 0.000 0.783 224 E HN 0.338 nan 8.360 nan 0.000 0.505 225 V N 1.028 120.953 119.914 0.018 0.000 2.283 225 V HA -0.177 3.941 4.120 -0.003 0.000 0.243 225 V C 2.543 178.675 176.094 0.064 0.000 1.039 225 V CA 1.768 64.088 62.300 0.034 0.000 1.016 225 V CB -0.607 31.233 31.823 0.029 0.000 0.650 225 V HN 0.234 nan 8.190 nan 0.000 0.449 226 V N -4.932 115.040 119.914 0.096 0.000 3.174 226 V HA 0.114 4.232 4.120 -0.003 0.000 0.254 226 V C 0.734 176.956 176.094 0.215 0.000 1.120 226 V CA 0.306 62.686 62.300 0.134 0.000 1.114 226 V CB 0.092 32.022 31.823 0.178 0.000 0.756 226 V HN 0.579 nan 8.190 nan 0.000 0.467 227 W N 2.572 123.866 121.300 -0.011 0.000 2.387 227 W HA 0.610 5.267 4.660 -0.004 0.000 0.285 227 W C -3.350 173.142 176.519 -0.044 0.000 1.011 227 W CA -3.386 53.953 57.345 -0.009 0.000 1.576 227 W CB 0.932 30.371 29.460 -0.034 0.000 1.540 227 W HN 0.114 nan 8.180 nan 0.000 0.383 228 P HA 0.222 nan 4.420 nan 0.000 0.261 228 P C 0.862 178.175 177.300 0.021 0.000 1.203 228 P CA 2.205 65.364 63.100 0.097 0.000 0.767 228 P CB 0.669 32.429 31.700 0.101 0.000 0.785 229 G N 2.195 110.908 108.800 -0.145 0.000 2.238 229 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.217 229 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.217 229 G C 1.063 175.673 174.900 -0.483 0.000 0.996 229 G CA 0.097 45.060 45.100 -0.227 0.000 0.632 229 G HN 0.470 nan 8.290 nan 0.000 0.503 230 V N 2.181 121.613 119.914 -0.803 0.000 2.370 230 V HA -0.173 3.945 4.120 -0.003 0.000 0.252 230 V C 2.999 178.510 176.094 -0.972 0.000 1.068 230 V CA 4.069 65.693 62.300 -1.127 0.000 1.061 230 V CB -0.532 30.599 31.823 -1.153 0.000 0.656 230 V HN 1.154 nan 8.190 nan 0.000 0.455 231 T N -3.492 110.512 114.554 -0.916 0.000 3.160 231 T HA 0.008 4.356 4.350 -0.003 0.000 0.257 231 T C 1.391 175.810 174.700 -0.469 0.000 1.147 231 T CA 1.131 62.573 62.100 -1.098 0.000 1.064 231 T CB -0.076 68.403 68.868 -0.648 0.000 0.949 231 T HN 0.493 nan 8.240 nan 0.000 0.526 232 S N 0.475 115.973 115.700 -0.336 0.000 2.539 232 S HA 0.412 4.880 4.470 -0.003 0.000 0.221 232 S C 0.526 175.063 174.600 -0.104 0.000 0.987 232 S CA -0.485 57.620 58.200 -0.158 0.000 0.929 232 S CB -0.134 62.989 63.200 -0.127 0.000 0.832 232 S HN 0.487 nan 8.310 nan 0.000 0.492 233 M N 2.154 121.669 119.600 -0.141 0.000 2.238 233 M HA 0.162 4.640 4.480 -0.003 0.000 0.347 233 M C -1.625 174.693 176.300 0.031 0.000 1.173 233 M CA -1.786 53.479 55.300 -0.057 0.000 1.147 233 M CB -0.042 32.495 32.600 -0.105 0.000 1.547 233 M HN -0.132 nan 8.290 nan 0.000 0.455 234 P HA -0.257 nan 4.420 nan 0.000 0.225 234 P C 0.155 177.484 177.300 0.049 0.000 1.154 234 P CA 1.636 64.757 63.100 0.034 0.000 0.933 234 P CB 0.087 31.804 31.700 0.028 0.000 0.790 235 D N -4.032 116.420 120.400 0.088 0.000 2.402 235 D HA 0.041 4.679 4.640 -0.003 0.000 0.216 235 D C 0.342 176.741 176.300 0.164 0.000 1.128 235 D CA -0.255 53.809 54.000 0.107 0.000 0.833 235 D CB -0.293 40.581 40.800 0.122 0.000 0.971 235 D HN 0.245 nan 8.370 nan 0.000 0.503 236 Y N 2.409 122.728 120.300 0.032 0.000 2.379 236 Y HA 0.158 4.706 4.550 -0.003 0.000 0.337 236 Y C -0.078 175.573 175.900 -0.415 0.000 1.238 236 Y CA 0.045 58.135 58.100 -0.016 0.000 1.405 236 Y CB 0.584 39.018 38.460 -0.043 0.000 1.310 236 Y HN -0.360 nan 8.280 nan 0.000 0.569 237 K N 6.365 125.508 120.400 -2.096 0.000 2.507 237 K HA 0.247 4.565 4.320 -0.003 0.000 0.251 237 K C -2.539 173.237 176.600 -1.373 0.000 0.943 237 K CA -1.822 53.573 56.287 -1.487 0.000 0.794 237 K CB 1.750 33.467 32.500 -1.305 0.000 1.188 237 K HN 0.354 nan 8.250 nan 0.000 0.428 238 P HA -0.140 nan 4.420 nan 0.000 0.228 238 P C 0.956 178.095 177.300 -0.268 0.000 1.151 238 P CA 1.092 64.027 63.100 -0.275 0.000 0.770 238 P CB 0.296 31.933 31.700 -0.104 0.000 0.786 239 S N -2.703 112.791 115.700 -0.344 0.000 2.575 239 S HA 0.064 4.532 4.470 -0.003 0.000 0.215 239 S C 0.595 175.135 174.600 -0.101 0.000 0.966 239 S CA -0.336 57.748 58.200 -0.195 0.000 0.911 239 S CB -0.906 62.208 63.200 -0.143 0.000 0.780 239 S HN -0.165 nan 8.310 nan 0.000 0.514 240 F N 3.712 123.543 119.950 -0.199 0.000 2.607 240 F HA 0.366 4.891 4.527 -0.003 0.000 0.374 240 F C -1.969 173.634 175.800 -0.329 0.000 1.104 240 F CA -2.512 55.385 58.000 -0.171 0.000 1.296 240 F CB -0.708 38.263 39.000 -0.048 0.000 1.085 240 F HN 0.072 nan 8.300 nan 0.000 0.584 241 P HA 0.032 nan 4.420 nan 0.000 0.269 241 P C -0.690 176.183 177.300 -0.712 0.000 1.215 241 P CA -0.198 62.446 63.100 -0.760 0.000 0.780 241 P CB 0.496 31.311 31.700 -1.476 0.000 0.898 242 K N 2.460 122.507 120.400 -0.589 0.000 2.296 242 K HA 0.214 4.532 4.320 -0.003 0.000 0.257 242 K C -0.510 175.896 176.600 -0.322 0.000 1.088 242 K CA -0.021 56.059 56.287 -0.345 0.000 0.980 242 K CB 0.290 32.670 32.500 -0.201 0.000 1.430 242 K HN 0.521 nan 8.250 nan 0.000 0.441 243 W N 0.886 122.159 121.300 -0.045 0.000 2.381 243 W HA 0.399 5.056 4.660 -0.005 0.000 0.329 243 W C 0.547 177.075 176.519 0.014 0.000 1.157 243 W CA -1.022 56.320 57.345 -0.004 0.000 1.240 243 W CB 1.175 30.652 29.460 0.030 0.000 1.199 243 W HN 0.391 nan 8.180 nan 0.000 0.579 244 A N 2.987 125.964 122.820 0.261 0.000 2.304 244 A HA 0.440 4.758 4.320 -0.003 0.000 0.271 244 A C 0.160 177.855 177.584 0.185 0.000 1.091 244 A CA -0.634 51.506 52.037 0.171 0.000 0.812 244 A CB 0.415 19.490 19.000 0.124 0.000 1.056 244 A HN 0.664 nan 8.150 nan 0.000 0.489 245 R N 1.260 121.859 120.500 0.165 0.000 2.347 245 R HA 0.149 4.487 4.340 -0.003 0.000 0.304 245 R C -0.572 175.811 176.300 0.137 0.000 1.072 245 R CA -0.302 55.905 56.100 0.178 0.000 0.980 245 R CB 0.334 30.749 30.300 0.193 0.000 0.986 245 R HN 0.725 nan 8.270 nan 0.000 0.448 246 Q N 2.250 122.120 119.800 0.116 0.000 2.299 246 Q HA 0.027 4.365 4.340 -0.003 0.000 0.246 246 Q C -0.514 175.533 176.000 0.077 0.000 0.935 246 Q CA -0.098 55.745 55.803 0.067 0.000 0.887 246 Q CB 0.995 29.741 28.738 0.014 0.000 1.223 246 Q HN 0.628 nan 8.270 nan 0.000 0.439 247 D N 0.890 121.326 120.400 0.060 0.000 2.506 247 D HA -0.133 4.505 4.640 -0.003 0.000 0.234 247 D C 0.336 176.680 176.300 0.074 0.000 1.143 247 D CA 0.326 54.375 54.000 0.082 0.000 0.871 247 D CB 0.415 41.244 40.800 0.048 0.000 1.190 247 D HN 0.476 nan 8.370 nan 0.000 0.459 248 F N 1.491 121.430 119.950 -0.019 0.000 2.502 248 F HA -0.144 4.382 4.527 -0.002 0.000 0.298 248 F C 2.485 178.242 175.800 -0.071 0.000 1.111 248 F CA 0.996 58.967 58.000 -0.049 0.000 1.445 248 F CB 0.212 39.180 39.000 -0.054 0.000 1.081 248 F HN 0.380 nan 8.300 nan 0.000 0.558 249 S N -0.955 114.774 115.700 0.049 0.000 2.555 249 S HA -0.151 4.317 4.470 -0.003 0.000 0.230 249 S C 1.711 176.262 174.600 -0.082 0.000 0.978 249 S CA 0.560 58.753 58.200 -0.011 0.000 0.934 249 S CB -0.326 62.880 63.200 0.010 0.000 0.766 249 S HN 0.459 nan 8.310 nan 0.000 0.533 250 K N 0.804 121.133 120.400 -0.120 0.000 2.353 250 K HA 0.277 4.595 4.320 -0.003 0.000 0.195 250 K C 1.214 177.684 176.600 -0.216 0.000 1.031 250 K CA 0.169 56.374 56.287 -0.135 0.000 1.079 250 K CB 0.227 32.667 32.500 -0.100 0.000 0.857 250 K HN 0.239 nan 8.250 nan 0.000 0.535 251 V N 0.821 120.533 119.914 -0.337 0.000 2.346 251 V HA -0.095 4.023 4.120 -0.003 0.000 0.244 251 V C 1.212 177.063 176.094 -0.404 0.000 1.037 251 V CA 1.407 63.425 62.300 -0.470 0.000 1.029 251 V CB 0.777 32.064 31.823 -0.894 0.000 0.663 251 V HN 0.321 nan 8.190 nan 0.000 0.454 252 V N -1.628 118.072 119.914 -0.356 0.000 2.575 252 V HA 0.486 4.604 4.120 -0.003 0.000 0.281 252 V C -2.553 173.416 176.094 -0.207 0.000 1.087 252 V CA -1.652 60.469 62.300 -0.298 0.000 1.193 252 V CB 0.403 32.004 31.823 -0.370 0.000 1.426 252 V HN 0.286 nan 8.190 nan 0.000 0.623 253 P HA 0.406 nan 4.420 nan 0.000 0.274 253 P C -2.350 174.891 177.300 -0.098 0.000 1.237 253 P CA -1.146 61.889 63.100 -0.110 0.000 0.793 253 P CB 1.177 32.823 31.700 -0.091 0.000 0.977 254 P HA 0.213 nan 4.420 nan 0.000 0.240 254 P C -0.014 177.265 177.300 -0.035 0.000 1.854 254 P CA -0.568 62.504 63.100 -0.046 0.000 1.081 254 P CB -0.018 31.663 31.700 -0.030 0.000 1.646 255 L N 2.384 123.571 121.223 -0.060 0.000 2.525 255 L HA 0.028 4.366 4.340 -0.003 0.000 0.278 255 L C 0.474 177.335 176.870 -0.016 0.000 1.218 255 L CA 0.325 55.138 54.840 -0.047 0.000 0.878 255 L CB -0.150 41.822 42.059 -0.145 0.000 1.127 255 L HN 0.115 nan 8.230 nan 0.000 0.492 256 D N 1.773 122.196 120.400 0.037 0.000 2.369 256 D HA 0.015 4.653 4.640 -0.003 0.000 0.241 256 D C 0.816 177.135 176.300 0.031 0.000 1.271 256 D CA -0.134 53.896 54.000 0.050 0.000 0.942 256 D CB 0.419 41.278 40.800 0.098 0.000 1.129 256 D HN 0.643 nan 8.370 nan 0.000 0.476 257 E N -0.446 119.779 120.200 0.041 0.000 2.085 257 E HA -0.224 4.124 4.350 -0.003 0.000 0.194 257 E C 1.204 177.835 176.600 0.051 0.000 0.994 257 E CA 1.567 57.987 56.400 0.035 0.000 0.801 257 E CB -0.215 29.508 29.700 0.039 0.000 0.743 257 E HN 0.473 nan 8.360 nan 0.000 0.453 258 D N -0.848 119.624 120.400 0.119 0.000 2.123 258 D HA -0.127 4.511 4.640 -0.003 0.000 0.196 258 D C 1.823 178.096 176.300 -0.045 0.000 0.992 258 D CA 1.453 55.591 54.000 0.229 0.000 0.833 258 D CB -0.538 40.489 40.800 0.379 0.000 0.954 258 D HN 0.382 nan 8.370 nan 0.000 0.455 259 G N 0.781 109.449 108.800 -0.221 0.000 2.404 259 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.215 259 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.215 259 G C 1.713 176.379 174.900 -0.389 0.000 1.174 259 G CA 0.233 44.922 45.100 -0.686 0.000 0.780 259 G HN 0.226 nan 8.290 nan 0.000 0.537 260 R N 0.297 120.680 120.500 -0.194 0.000 2.115 260 R HA 0.001 4.339 4.340 -0.003 0.000 0.230 260 R C 2.805 179.001 176.300 -0.174 0.000 1.111 260 R CA 1.188 57.228 56.100 -0.100 0.000 0.976 260 R CB -0.416 29.894 30.300 0.017 0.000 0.870 260 R HN 0.379 nan 8.270 nan 0.000 0.445 261 S N 1.029 116.652 115.700 -0.127 0.000 2.368 261 S HA -0.090 4.378 4.470 -0.003 0.000 0.224 261 S C 1.854 176.395 174.600 -0.098 0.000 1.029 261 S CA 0.789 58.949 58.200 -0.068 0.000 0.988 261 S CB -0.081 63.192 63.200 0.123 0.000 0.838 261 S HN 0.198 nan 8.310 nan 0.000 0.462 262 L N 1.447 122.501 121.223 -0.282 0.000 2.027 262 L HA 0.103 4.441 4.340 -0.003 0.000 0.206 262 L C 2.127 178.862 176.870 -0.225 0.000 1.074 262 L CA 1.652 56.229 54.840 -0.439 0.000 0.745 262 L CB -0.920 40.594 42.059 -0.908 0.000 0.898 262 L HN 0.424 nan 8.230 nan 0.000 0.433 263 L N -0.520 120.591 121.223 -0.186 0.000 2.046 263 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 263 L C 2.776 179.504 176.870 -0.237 0.000 1.077 263 L CA 2.144 56.913 54.840 -0.119 0.000 0.747 263 L CB -0.873 41.108 42.059 -0.130 0.000 0.896 263 L HN 0.602 nan 8.230 nan 0.000 0.432 264 S N -1.385 114.032 115.700 -0.472 0.000 2.383 264 S HA -0.284 4.184 4.470 -0.003 0.000 0.229 264 S C 1.894 176.092 174.600 -0.671 0.000 1.030 264 S CA 1.451 59.202 58.200 -0.748 0.000 1.002 264 S CB -0.724 61.895 63.200 -0.968 0.000 0.829 264 S HN 0.693 nan 8.310 nan 0.000 0.467 265 Q N 0.200 119.653 119.800 -0.578 0.000 2.230 265 Q HA 0.153 4.491 4.340 -0.003 0.000 0.202 265 Q C 2.204 177.966 176.000 -0.397 0.000 0.963 265 Q CA 1.241 56.623 55.803 -0.702 0.000 0.866 265 Q CB -0.295 28.302 28.738 -0.235 0.000 0.931 265 Q HN 0.646 nan 8.270 nan 0.000 0.452 266 M N -0.146 119.318 119.600 -0.226 0.000 2.492 266 M HA -0.042 4.436 4.480 -0.003 0.000 0.262 266 M C 1.131 177.361 176.300 -0.116 0.000 1.090 266 M CA 0.991 56.236 55.300 -0.091 0.000 1.110 266 M CB 0.323 32.902 32.600 -0.035 0.000 1.407 266 M HN 0.150 nan 8.290 nan 0.000 0.470 267 L N -1.123 119.958 121.223 -0.236 0.000 2.857 267 L HA 0.183 4.521 4.340 -0.003 0.000 0.249 267 L C 0.054 176.905 176.870 -0.032 0.000 1.172 267 L CA -0.506 54.164 54.840 -0.283 0.000 0.980 267 L CB -0.387 41.425 42.059 -0.412 0.000 1.299 267 L HN 0.142 nan 8.230 nan 0.000 0.535 268 H N -0.598 118.475 119.070 0.005 0.000 2.972 268 H HA -0.053 4.501 4.556 -0.004 0.000 0.343 268 H C 0.626 175.972 175.328 0.031 0.000 1.054 268 H CA 0.502 56.551 56.048 0.002 0.000 1.412 268 H CB 0.677 30.440 29.762 0.000 0.000 1.385 268 H HN 0.012 nan 8.280 nan 0.000 0.600 269 Y N 0.495 120.858 120.300 0.105 0.000 2.145 269 Y HA -0.181 4.366 4.550 -0.004 0.000 0.286 269 Y C 1.488 176.829 175.900 -0.932 0.000 1.145 269 Y CA 1.458 59.390 58.100 -0.279 0.000 1.148 269 Y CB -0.001 38.375 38.460 -0.141 0.000 0.981 269 Y HN 0.584 nan 8.280 nan 0.000 0.507 270 D N 0.529 120.593 120.400 -0.561 0.000 2.382 270 D HA -0.001 4.637 4.640 -0.003 0.000 0.259 270 D C -1.953 174.186 176.300 -0.269 0.000 1.224 270 D CA -1.445 52.160 54.000 -0.659 0.000 0.894 270 D CB 1.331 41.998 40.800 -0.221 0.000 1.127 270 D HN 0.075 nan 8.370 nan 0.000 0.487 271 P HA -0.094 nan 4.420 nan 0.000 0.219 271 P C 0.790 178.115 177.300 0.043 0.000 1.146 271 P CA 0.769 63.861 63.100 -0.013 0.000 0.808 271 P CB 0.308 32.047 31.700 0.066 0.000 0.779 272 N N -0.861 117.867 118.700 0.046 0.000 2.457 272 N HA -0.055 4.683 4.740 -0.003 0.000 0.180 272 N C 1.293 176.835 175.510 0.053 0.000 1.050 272 N CA 0.867 53.953 53.050 0.060 0.000 0.906 272 N CB -0.102 38.427 38.487 0.071 0.000 0.968 272 N HN 0.251 nan 8.380 nan 0.000 0.445 273 K N 0.735 121.159 120.400 0.041 0.000 2.308 273 K HA 0.080 4.398 4.320 -0.003 0.000 0.197 273 K C 0.801 177.506 176.600 0.175 0.000 1.049 273 K CA -0.172 56.147 56.287 0.053 0.000 0.991 273 K CB 0.380 32.842 32.500 -0.064 0.000 0.836 273 K HN 0.080 nan 8.250 nan 0.000 0.500 274 R N 2.135 122.736 120.500 0.170 0.000 2.504 274 R HA 0.010 4.348 4.340 -0.003 0.000 0.291 274 R C 0.222 176.614 176.300 0.153 0.000 0.974 274 R CA 0.017 56.232 56.100 0.192 0.000 1.077 274 R CB -0.005 30.389 30.300 0.157 0.000 0.926 274 R HN 0.112 nan 8.270 nan 0.000 0.407 275 I N 3.725 124.375 120.570 0.134 0.000 2.815 275 I HA -0.096 4.072 4.170 -0.003 0.000 0.291 275 I C 0.378 176.565 176.117 0.118 0.000 1.209 275 I CA 0.511 61.883 61.300 0.118 0.000 1.431 275 I CB 0.682 38.743 38.000 0.101 0.000 1.351 275 I HN 0.820 nan 8.210 nan 0.000 0.585 276 S N 5.832 121.600 115.700 0.114 0.000 2.645 276 S HA 0.446 4.914 4.470 -0.003 0.000 0.266 276 S C 1.080 175.756 174.600 0.127 0.000 1.258 276 S CA -0.219 58.054 58.200 0.121 0.000 0.990 276 S CB 1.617 64.877 63.200 0.100 0.000 0.967 276 S HN 0.824 nan 8.310 nan 0.000 0.556 277 A N 1.381 124.291 122.820 0.149 0.000 1.883 277 A HA -0.126 4.192 4.320 -0.003 0.000 0.217 277 A C 2.111 179.721 177.584 0.044 0.000 1.186 277 A CA 2.180 54.272 52.037 0.091 0.000 0.624 277 A CB -1.167 17.880 19.000 0.079 0.000 0.822 277 A HN 0.878 nan 8.150 nan 0.000 0.444 278 K N 0.213 120.645 120.400 0.053 0.000 2.009 278 K HA -0.070 4.248 4.320 -0.003 0.000 0.210 278 K C 2.006 178.644 176.600 0.062 0.000 1.049 278 K CA 2.017 58.326 56.287 0.035 0.000 0.929 278 K CB -0.738 31.786 32.500 0.041 0.000 0.714 278 K HN 0.342 nan 8.250 nan 0.000 0.440 279 A N 0.300 123.172 122.820 0.087 0.000 1.930 279 A HA 0.003 4.321 4.320 -0.003 0.000 0.217 279 A C 2.340 180.026 177.584 0.169 0.000 1.175 279 A CA 1.951 54.055 52.037 0.113 0.000 0.627 279 A CB -0.984 18.080 19.000 0.107 0.000 0.815 279 A HN 0.441 nan 8.150 nan 0.000 0.443 280 A N -0.245 122.682 122.820 0.178 0.000 1.972 280 A HA -0.011 4.307 4.320 -0.003 0.000 0.219 280 A C 2.027 179.849 177.584 0.396 0.000 1.169 280 A CA 1.349 53.555 52.037 0.281 0.000 0.635 280 A CB -0.559 18.573 19.000 0.221 0.000 0.810 280 A HN 0.480 nan 8.150 nan 0.000 0.446 281 L N -1.150 120.173 121.223 0.166 0.000 2.362 281 L HA -0.108 4.230 4.340 -0.003 0.000 0.219 281 L C 2.626 179.688 176.870 0.321 0.000 1.134 281 L CA 0.736 55.611 54.840 0.059 0.000 0.807 281 L CB -0.261 41.688 42.059 -0.183 0.000 0.927 281 L HN 0.437 nan 8.230 nan 0.000 0.447 282 A N -2.267 120.728 122.820 0.292 0.000 2.238 282 A HA -0.038 4.280 4.320 -0.003 0.000 0.210 282 A C 0.977 178.743 177.584 0.303 0.000 1.179 282 A CA -0.147 52.045 52.037 0.258 0.000 0.827 282 A CB -0.444 18.649 19.000 0.156 0.000 0.856 282 A HN 0.295 nan 8.150 nan 0.000 0.488 283 H N 0.903 120.159 119.070 0.311 0.000 2.972 283 H HA 0.063 4.617 4.556 -0.003 0.000 0.343 283 H C -1.768 173.680 175.328 0.199 0.000 1.054 283 H CA -1.055 55.129 56.048 0.226 0.000 1.412 283 H CB 1.026 30.909 29.762 0.201 0.000 1.385 283 H HN 0.005 nan 8.280 nan 0.000 0.600 284 P HA -0.188 nan 4.420 nan 0.000 0.218 284 P C 1.415 178.865 177.300 0.250 0.000 1.146 284 P CA 0.934 64.115 63.100 0.136 0.000 0.813 284 P CB -0.197 31.500 31.700 -0.005 0.000 0.778 285 F N -0.496 119.618 119.950 0.273 0.000 2.192 285 F HA -0.174 4.351 4.527 -0.003 0.000 0.301 285 F C 1.406 177.021 175.800 -0.307 0.000 1.079 285 F CA 1.401 59.310 58.000 -0.152 0.000 1.303 285 F CB -0.684 37.987 39.000 -0.548 0.000 1.024 285 F HN -0.168 nan 8.300 nan 0.000 0.494 286 F N 0.090 120.087 119.950 0.078 0.000 2.773 286 F HA 0.082 4.607 4.527 -0.003 0.000 0.304 286 F C 2.180 177.882 175.800 -0.163 0.000 1.129 286 F CA 0.031 57.959 58.000 -0.120 0.000 1.378 286 F CB -1.014 38.055 39.000 0.115 0.000 1.095 286 F HN 0.025 nan 8.300 nan 0.000 0.565 287 Q N 0.706 120.515 119.800 0.016 0.000 2.077 287 Q HA -0.223 4.115 4.340 -0.003 0.000 0.206 287 Q C 0.889 176.846 176.000 -0.072 0.000 0.989 287 Q CA 1.975 57.773 55.803 -0.009 0.000 0.853 287 Q CB -0.298 28.439 28.738 -0.001 0.000 0.907 287 Q HN 0.489 nan 8.270 nan 0.000 0.418 288 D N -0.554 119.771 120.400 -0.125 0.000 2.587 288 D HA 0.056 4.694 4.640 -0.003 0.000 0.233 288 D C -0.037 176.156 176.300 -0.179 0.000 1.213 288 D CA -0.219 53.701 54.000 -0.134 0.000 0.827 288 D CB -0.171 40.556 40.800 -0.121 0.000 1.006 288 D HN -0.129 nan 8.370 nan 0.000 0.490 289 V N 1.286 121.072 119.914 -0.214 0.000 2.555 289 V HA 0.417 4.535 4.120 -0.003 0.000 0.286 289 V C 0.426 176.365 176.094 -0.258 0.000 1.044 289 V CA 0.539 62.675 62.300 -0.275 0.000 1.026 289 V CB 0.823 32.374 31.823 -0.453 0.000 0.981 289 V HN 0.621 nan 8.190 nan 0.000 0.480 290 T N 3.186 117.619 114.554 -0.201 0.000 2.693 290 T HA 0.507 4.855 4.350 -0.003 0.000 0.278 290 T C -0.441 174.182 174.700 -0.128 0.000 0.994 290 T CA -0.816 61.193 62.100 -0.152 0.000 1.033 290 T CB 1.629 70.429 68.868 -0.113 0.000 1.342 290 T HN 0.584 nan 8.240 nan 0.000 0.538 291 K N 2.141 122.485 120.400 -0.094 0.000 2.842 291 K HA 0.344 4.662 4.320 -0.003 0.000 0.176 291 K C -2.425 174.130 176.600 -0.075 0.000 1.080 291 K CA -1.643 54.601 56.287 -0.071 0.000 0.954 291 K CB 0.631 33.107 32.500 -0.040 0.000 1.203 291 K HN 0.534 nan 8.250 nan 0.000 0.611 292 P HA 0.100 nan 4.420 nan 0.000 0.275 292 P C -0.409 176.833 177.300 -0.097 0.000 1.266 292 P CA -0.491 62.555 63.100 -0.091 0.000 0.793 292 P CB 0.923 32.567 31.700 -0.094 0.000 1.074 293 V N -3.182 116.682 119.914 -0.082 0.000 2.555 293 V HA 0.597 4.715 4.120 -0.003 0.000 0.302 293 V C -2.121 173.936 176.094 -0.062 0.000 1.038 293 V CA -2.086 60.166 62.300 -0.079 0.000 0.887 293 V CB 1.043 32.816 31.823 -0.083 0.000 0.991 293 V HN 0.550 nan 8.190 nan 0.000 0.434 294 P HA 0.347 nan 4.420 nan 0.000 0.282 294 P C -1.153 176.190 177.300 0.072 0.000 1.287 294 P CA -0.286 62.844 63.100 0.049 0.000 0.792 294 P CB 0.837 32.465 31.700 -0.120 0.000 1.163 295 H N -0.223 118.923 119.070 0.128 0.000 2.623 295 H HA 0.407 4.961 4.556 -0.003 0.000 0.299 295 H C -0.216 175.178 175.328 0.109 0.000 1.052 295 H CA -0.640 55.460 56.048 0.088 0.000 1.231 295 H CB 0.032 29.843 29.762 0.083 0.000 1.389 295 H HN 0.163 nan 8.280 nan 0.000 0.469 296 L N 4.388 125.767 121.223 0.260 0.000 2.375 296 L HA 0.338 4.676 4.340 -0.003 0.000 0.271 296 L C 0.861 177.836 176.870 0.176 0.000 1.107 296 L CA -0.345 54.597 54.840 0.170 0.000 0.806 296 L CB 1.204 43.294 42.059 0.052 0.000 1.146 296 L HN 0.600 nan 8.230 nan 0.000 0.447 297 R N 3.753 124.325 120.500 0.120 0.000 2.886 297 R HA 0.334 4.672 4.340 -0.003 0.000 0.306 297 R C -0.271 176.075 176.300 0.076 0.000 1.300 297 R CA -0.433 55.713 56.100 0.077 0.000 1.441 297 R CB 0.062 30.389 30.300 0.045 0.000 1.328 297 R HN 0.609 nan 8.270 nan 0.000 0.629 298 L N 0.000 121.267 121.223 0.073 0.000 2.949 298 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 298 L CA 0.000 54.896 54.840 0.094 0.000 0.813 298 L CB 0.000 42.094 42.059 0.059 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502