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 2zff_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.331 61.300 0.052 0.000 1.566 16 I CB 0.000 38.014 38.000 0.023 0.000 1.214 17 V N 5.528 125.477 119.914 0.059 0.000 2.439 17 V HA 0.420 4.505 4.120 -0.058 0.000 0.282 17 V C 0.820 176.946 176.094 0.054 0.000 1.039 17 V CA -0.346 61.986 62.300 0.052 0.000 0.913 17 V CB 1.265 33.120 31.823 0.053 0.000 0.983 17 V HN 0.866 nan 8.190 nan 0.000 0.460 18 E N 1.595 121.820 120.200 0.041 0.000 2.586 18 E HA -0.188 4.127 4.350 -0.058 0.000 0.259 18 E C 0.609 177.234 176.600 0.042 0.000 1.107 18 E CA 0.956 57.378 56.400 0.037 0.000 0.754 18 E CB -1.079 28.645 29.700 0.039 0.000 1.335 18 E HN 0.997 nan 8.360 nan 0.000 0.411 19 G N 0.042 108.863 108.800 0.035 0.000 2.606 19 G HA2 0.665 4.590 3.960 -0.058 0.000 0.262 19 G HA3 0.665 4.590 3.960 -0.058 0.000 0.262 19 G C -0.008 174.900 174.900 0.013 0.000 1.394 19 G CA 0.364 45.480 45.100 0.027 0.000 1.044 19 G HN 0.325 nan 8.290 nan 0.000 0.553 20 S N -1.311 114.390 115.700 0.002 0.000 2.661 20 S HA 0.486 4.921 4.470 -0.058 0.000 0.285 20 S C -1.502 173.090 174.600 -0.013 0.000 1.138 20 S CA -0.832 57.367 58.200 -0.000 0.000 0.855 20 S CB 1.995 65.198 63.200 0.005 0.000 1.136 20 S HN 0.351 nan 8.310 nan 0.000 0.484 21 D N 1.841 122.241 120.400 -0.001 0.000 2.458 21 D HA 0.471 5.076 4.640 -0.058 0.000 0.243 21 D C 0.663 176.976 176.300 0.021 0.000 1.146 21 D CA 0.532 54.535 54.000 0.005 0.000 0.877 21 D CB 0.779 41.603 40.800 0.041 0.000 1.176 21 D HN 0.864 nan 8.370 nan 0.000 0.461 22 A N 3.049 125.881 122.820 0.021 0.000 2.425 22 A HA 0.098 4.383 4.320 -0.058 0.000 0.242 22 A C 0.583 178.221 177.584 0.090 0.000 1.077 22 A CA -0.224 51.829 52.037 0.026 0.000 0.781 22 A CB 0.207 19.197 19.000 -0.016 0.000 1.020 22 A HN 0.559 nan 8.150 nan 0.000 0.494 23 E N 0.458 120.651 120.200 -0.012 0.000 2.390 23 E HA 0.189 4.504 4.350 -0.058 0.000 0.261 23 E C -0.208 176.310 176.600 -0.137 0.000 1.076 23 E CA -0.529 55.833 56.400 -0.063 0.000 0.905 23 E CB 0.487 30.146 29.700 -0.069 0.000 0.984 23 E HN 0.444 nan 8.360 nan 0.000 0.427 24 I N 2.009 122.451 120.570 -0.213 0.000 2.683 24 I HA -0.037 4.098 4.170 -0.058 0.000 0.286 24 I C 1.514 177.561 176.117 -0.116 0.000 1.175 24 I CA 1.058 62.217 61.300 -0.234 0.000 1.429 24 I CB -0.399 37.491 38.000 -0.183 0.000 1.371 24 I HN 0.921 nan 8.210 nan 0.000 0.569 25 G N 5.508 114.265 108.800 -0.073 0.000 2.155 25 G HA2 -0.351 3.574 3.960 -0.058 0.000 0.257 25 G HA3 -0.351 3.574 3.960 -0.058 0.000 0.257 25 G C 0.990 175.720 174.900 -0.282 0.000 0.983 25 G CA 0.634 45.652 45.100 -0.137 0.000 0.676 25 G HN 0.626 nan 8.290 nan 0.000 0.528 26 M N -0.025 119.410 119.600 -0.276 0.000 2.319 26 M HA 0.224 4.669 4.480 -0.058 0.000 0.265 26 M C 1.431 177.358 176.300 -0.621 0.000 1.068 26 M CA 1.891 56.974 55.300 -0.361 0.000 1.118 26 M CB 0.265 32.720 32.600 -0.242 0.000 1.395 26 M HN 0.331 nan 8.290 nan 0.000 0.435 27 S N 0.401 115.695 115.700 -0.676 0.000 2.235 27 S HA 0.337 4.772 4.470 -0.058 0.000 0.152 27 S C -2.064 171.888 174.600 -1.080 0.000 1.649 27 S CA -1.249 56.323 58.200 -1.047 0.000 1.277 27 S CB 0.522 63.377 63.200 -0.575 0.000 1.299 27 S HN 0.217 nan 8.310 nan 0.000 0.388 28 P HA 0.068 nan 4.420 nan 0.000 0.237 28 P C 0.672 177.804 177.300 -0.281 0.000 1.178 28 P CA 0.267 63.052 63.100 -0.525 0.000 0.766 28 P CB -0.342 31.120 31.700 -0.396 0.000 0.876 29 W N -0.783 120.505 121.300 -0.020 0.000 3.256 29 W HA 0.394 5.024 4.660 -0.050 0.000 0.269 29 W C 0.624 177.170 176.519 0.045 0.000 1.310 29 W CA -0.639 56.709 57.345 0.005 0.000 1.673 29 W CB -1.425 28.030 29.460 -0.008 0.000 1.115 29 W HN -0.139 nan 8.180 nan 0.000 0.686 30 Q N 2.036 121.859 119.800 0.038 0.000 2.311 30 Q HA 0.309 4.614 4.340 -0.058 0.000 0.272 30 Q C -0.752 175.396 176.000 0.246 0.000 1.012 30 Q CA 0.244 56.125 55.803 0.129 0.000 0.891 30 Q CB 0.956 29.661 28.738 -0.055 0.000 1.201 30 Q HN 0.106 nan 8.270 nan 0.000 0.391 31 V N 5.481 125.577 119.914 0.303 0.000 2.680 31 V HA 0.420 4.505 4.120 -0.058 0.000 0.309 31 V C -0.426 175.908 176.094 0.400 0.000 1.052 31 V CA -0.847 61.636 62.300 0.306 0.000 0.908 31 V CB 1.890 33.853 31.823 0.234 0.000 1.001 31 V HN 0.920 nan 8.190 nan 0.000 0.431 32 M N 4.962 124.739 119.600 0.295 0.000 2.180 32 M HA 0.507 4.952 4.480 -0.058 0.000 0.350 32 M C -1.245 175.150 176.300 0.158 0.000 1.125 32 M CA -0.552 54.865 55.300 0.195 0.000 1.031 32 M CB 1.036 33.501 32.600 -0.225 0.000 1.623 32 M HN 0.570 nan 8.290 nan 0.000 0.451 33 L N 5.834 127.164 121.223 0.179 0.000 2.313 33 L HA 0.343 4.648 4.340 -0.058 0.000 0.282 33 L C -1.483 175.497 176.870 0.184 0.000 1.092 33 L CA -0.021 54.910 54.840 0.151 0.000 0.831 33 L CB 0.516 42.642 42.059 0.111 0.000 1.159 33 L HN 0.732 nan 8.230 nan 0.000 0.442 34 F N 5.130 125.075 119.950 -0.009 0.000 2.493 34 F HA 0.422 4.924 4.527 -0.041 0.000 0.329 34 F C 0.452 176.239 175.800 -0.022 0.000 1.126 34 F CA -0.714 57.267 58.000 -0.030 0.000 0.937 34 F CB 1.271 40.242 39.000 -0.048 0.000 1.146 34 F HN 0.473 nan 8.300 nan 0.000 0.442 35 R N 2.183 122.360 120.500 -0.538 0.000 2.811 35 R HA 0.281 4.586 4.340 -0.058 0.000 0.237 35 R C -0.293 175.734 176.300 -0.455 0.000 1.231 35 R CA -0.369 55.499 56.100 -0.387 0.000 1.070 35 R CB 0.720 30.823 30.300 -0.327 0.000 1.126 35 R HN 0.622 nan 8.270 nan 0.000 0.540 36 S N 1.408 117.042 115.700 -0.110 0.000 2.488 36 S HA 0.197 4.632 4.470 -0.058 0.000 0.278 36 S C -2.007 172.535 174.600 -0.097 0.000 1.259 36 S CA -1.454 56.692 58.200 -0.090 0.000 1.061 36 S CB 0.403 63.572 63.200 -0.052 0.000 0.910 36 S HN 0.353 nan 8.310 nan 0.000 0.491 37 P HA 0.082 nan 4.420 nan 0.000 0.268 37 P C -0.807 176.372 177.300 -0.201 0.000 1.204 37 P CA -0.218 62.815 63.100 -0.112 0.000 0.768 37 P CB 0.337 31.984 31.700 -0.089 0.000 0.842 38 Q N 2.637 122.325 119.800 -0.185 0.000 2.257 38 Q HA 0.056 4.361 4.340 -0.058 0.000 0.273 38 Q C 0.496 176.229 176.000 -0.445 0.000 1.153 38 Q CA 0.763 56.358 55.803 -0.346 0.000 0.922 38 Q CB 0.114 28.873 28.738 0.035 0.000 1.242 38 Q HN 0.576 nan 8.270 nan 0.000 0.409 39 E N 1.411 121.100 120.200 -0.852 0.000 2.423 39 E HA 0.289 4.604 4.350 -0.058 0.000 0.280 39 E C -1.168 175.180 176.600 -0.421 0.000 1.030 39 E CA -1.048 55.092 56.400 -0.434 0.000 0.812 39 E CB 0.736 30.308 29.700 -0.213 0.000 1.313 39 E HN 0.223 nan 8.360 nan 0.000 0.456 40 L N 3.022 124.203 121.223 -0.070 0.000 2.513 40 L HA 0.108 4.413 4.340 -0.058 0.000 0.272 40 L C -0.004 176.864 176.870 -0.003 0.000 1.187 40 L CA 0.471 55.335 54.840 0.039 0.000 0.895 40 L CB 0.251 42.362 42.059 0.085 0.000 1.147 40 L HN 0.869 nan 8.230 nan 0.000 0.483 41 L N 4.665 125.898 121.223 0.017 0.000 2.362 41 L HA 0.170 4.475 4.340 -0.058 0.000 0.204 41 L C 0.487 177.398 176.870 0.069 0.000 1.060 41 L CA 0.341 55.193 54.840 0.019 0.000 0.827 41 L CB 0.402 42.456 42.059 -0.009 0.000 1.027 41 L HN 0.617 nan 8.230 nan 0.000 0.474 42 c N -1.877 116.787 118.600 0.107 0.000 3.275 42 c HA 0.569 5.104 4.570 -0.058 0.000 0.340 42 c C 0.323 174.531 174.090 0.197 0.000 1.366 42 c CA -1.060 55.345 56.329 0.126 0.000 1.227 42 c CB 1.012 43.556 42.510 0.058 0.000 1.512 42 c HN 0.423 nan 8.230 nan 0.000 0.461 43 G N 0.184 109.110 108.800 0.210 0.000 2.535 43 G HA2 0.875 4.800 3.960 -0.058 0.000 0.303 43 G HA3 0.875 4.800 3.960 -0.058 0.000 0.303 43 G C -0.549 174.470 174.900 0.199 0.000 1.237 43 G CA 0.468 45.722 45.100 0.256 0.000 0.986 43 G HN 1.762 nan 8.290 nan 0.000 0.494 44 A N -1.071 121.882 122.820 0.221 0.000 2.483 44 A HA 0.813 5.098 4.320 -0.058 0.000 0.294 44 A C -0.452 177.271 177.584 0.231 0.000 1.077 44 A CA 0.181 52.340 52.037 0.204 0.000 0.633 44 A CB 0.835 19.948 19.000 0.187 0.000 1.318 44 A HN 2.157 nan 8.150 nan 0.000 0.455 45 S N -0.749 115.089 115.700 0.230 0.000 2.564 45 S HA 0.697 5.132 4.470 -0.058 0.000 0.274 45 S C -1.318 173.428 174.600 0.243 0.000 1.124 45 S CA -0.587 57.768 58.200 0.258 0.000 0.869 45 S CB 1.446 64.789 63.200 0.238 0.000 1.105 45 S HN 1.876 nan 8.310 nan 0.000 0.472 46 L N 2.855 124.237 121.223 0.265 0.000 2.265 46 L HA 0.572 4.877 4.340 -0.058 0.000 0.288 46 L C 0.438 177.421 176.870 0.189 0.000 1.058 46 L CA -0.369 54.610 54.840 0.231 0.000 0.809 46 L CB 0.516 42.706 42.059 0.220 0.000 1.179 46 L HN 0.861 nan 8.230 nan 0.000 0.429 47 I N 1.154 121.841 120.570 0.195 0.000 4.139 47 I HA 0.434 4.569 4.170 -0.058 0.000 0.335 47 I C 0.288 176.501 176.117 0.159 0.000 1.327 47 I CA 0.222 61.605 61.300 0.138 0.000 1.112 47 I CB 0.102 38.181 38.000 0.131 0.000 1.058 47 I HN 0.585 nan 8.210 nan 0.000 0.396 48 S N 0.363 116.211 115.700 0.248 0.000 2.683 48 S HA 0.196 4.631 4.470 -0.058 0.000 0.269 48 S C -0.202 174.633 174.600 0.393 0.000 1.165 48 S CA 0.007 58.392 58.200 0.309 0.000 0.840 48 S CB 0.847 64.233 63.200 0.310 0.000 1.169 48 S HN 0.244 nan 8.310 nan 0.000 0.490 49 D N -0.078 120.546 120.400 0.374 0.000 2.371 49 D HA 0.046 4.651 4.640 -0.058 0.000 0.221 49 D C 1.077 177.442 176.300 0.109 0.000 0.986 49 D CA 0.522 54.650 54.000 0.214 0.000 0.899 49 D CB -0.197 40.491 40.800 -0.186 0.000 0.902 49 D HN 0.549 nan 8.370 nan 0.000 0.530 50 R N -1.850 118.708 120.500 0.097 0.000 2.541 50 R HA 0.205 4.510 4.340 -0.058 0.000 0.332 50 R C -0.699 175.434 176.300 -0.279 0.000 0.951 50 R CA -0.373 55.662 56.100 -0.108 0.000 1.136 50 R CB 0.546 30.709 30.300 -0.229 0.000 1.449 50 R HN 0.064 nan 8.270 nan 0.000 0.531 51 W N 0.629 121.990 121.300 0.101 0.000 2.702 51 W HA 0.513 5.138 4.660 -0.058 0.000 0.331 51 W C -0.566 176.022 176.519 0.114 0.000 1.049 51 W CA -0.711 56.692 57.345 0.096 0.000 1.230 51 W CB 1.819 31.319 29.460 0.066 0.000 1.408 51 W HN -0.361 nan 8.180 nan 0.000 0.492 52 V N 4.658 124.793 119.914 0.369 0.000 2.588 52 V HA 0.432 4.517 4.120 -0.058 0.000 0.304 52 V C -0.884 175.388 176.094 0.297 0.000 1.042 52 V CA -1.038 61.429 62.300 0.279 0.000 0.877 52 V CB 1.615 33.560 31.823 0.204 0.000 0.996 52 V HN 0.353 nan 8.190 nan 0.000 0.425 53 L N 4.274 125.649 121.223 0.254 0.000 2.322 53 L HA 0.898 5.203 4.340 -0.058 0.000 0.279 53 L C 0.013 177.007 176.870 0.207 0.000 1.036 53 L CA 0.958 55.943 54.840 0.241 0.000 0.807 53 L CB 1.866 44.055 42.059 0.217 0.000 1.226 53 L HN 0.869 nan 8.230 nan 0.000 0.433 54 T N 2.538 117.204 114.554 0.186 0.000 2.645 54 T HA 0.786 5.101 4.350 -0.058 0.000 0.300 54 T C -1.444 173.303 174.700 0.078 0.000 1.210 54 T CA -0.045 62.131 62.100 0.126 0.000 1.034 54 T CB 1.040 69.967 68.868 0.098 0.000 1.537 54 T HN 0.878 nan 8.240 nan 0.000 0.492 55 A N 0.677 123.488 122.820 -0.015 0.000 2.331 55 A HA 0.713 4.998 4.320 -0.058 0.000 0.283 55 A C 1.515 178.970 177.584 -0.215 0.000 1.142 55 A CA 0.297 52.273 52.037 -0.102 0.000 0.812 55 A CB 0.252 19.136 19.000 -0.193 0.000 1.074 55 A HN 1.220 nan 8.150 nan 0.000 0.497 56 A N 1.412 124.054 122.820 -0.296 0.000 1.940 56 A HA -0.194 4.091 4.320 -0.058 0.000 0.219 56 A C 1.822 179.162 177.584 -0.407 0.000 1.176 56 A CA 1.904 53.629 52.037 -0.521 0.000 0.631 56 A CB -1.042 17.211 19.000 -1.245 0.000 0.814 56 A HN 1.108 nan 8.150 nan 0.000 0.446 57 H N -1.825 117.122 119.070 -0.205 0.000 2.521 57 H HA -0.073 4.448 4.556 -0.058 0.000 0.286 57 H C 1.841 177.191 175.328 0.037 0.000 1.034 57 H CA 1.316 57.399 56.048 0.058 0.000 1.278 57 H CB -0.790 29.085 29.762 0.188 0.000 1.386 57 H HN 0.420 nan 8.280 nan 0.000 0.567 58 c N 1.232 119.571 118.600 -0.434 0.000 2.419 58 c HA 0.110 4.645 4.570 -0.058 0.000 0.281 58 c C 1.533 175.578 174.090 -0.074 0.000 1.336 58 c CA 0.119 56.316 56.329 -0.218 0.000 1.770 58 c CB -0.860 41.526 42.510 -0.206 0.000 1.929 58 c HN 0.352 nan 8.230 nan 0.000 0.509 59 L N -0.953 120.228 121.223 -0.069 0.000 2.331 59 L HA 0.422 4.727 4.340 -0.058 0.000 0.268 59 L C 0.376 177.233 176.870 -0.021 0.000 1.015 59 L CA -0.108 54.711 54.840 -0.036 0.000 0.807 59 L CB 0.945 42.985 42.059 -0.031 0.000 1.293 59 L HN -0.137 nan 8.230 nan 0.000 0.451 60 T N -1.165 113.365 114.554 -0.040 0.000 2.927 60 T HA 0.150 4.465 4.350 -0.058 0.000 0.281 60 T C 0.820 175.494 174.700 -0.043 0.000 0.998 60 T CA -0.359 61.715 62.100 -0.044 0.000 1.019 60 T CB 1.255 70.098 68.868 -0.042 0.000 1.061 60 T HN 0.637 nan 8.240 nan 0.000 0.518 61 E N 1.542 121.711 120.200 -0.052 0.000 2.086 61 E HA -0.163 4.152 4.350 -0.058 0.000 0.200 61 E C 1.745 178.325 176.600 -0.034 0.000 1.012 61 E CA 2.058 58.429 56.400 -0.049 0.000 0.812 61 E CB -0.219 29.441 29.700 -0.066 0.000 0.743 61 E HN 0.655 nan 8.360 nan 0.000 0.453 62 N N 0.330 119.010 118.700 -0.034 0.000 2.515 62 N HA -0.073 4.632 4.740 -0.058 0.000 0.185 62 N C 0.453 175.949 175.510 -0.023 0.000 1.109 62 N CA 0.284 53.318 53.050 -0.026 0.000 0.903 62 N CB 0.198 38.669 38.487 -0.026 0.000 0.969 62 N HN 0.108 nan 8.380 nan 0.000 0.450 63 D N 0.464 120.847 120.400 -0.027 0.000 2.317 63 D HA 0.064 4.669 4.640 -0.058 0.000 0.211 63 D C 0.315 176.599 176.300 -0.028 0.000 0.966 63 D CA 0.761 54.742 54.000 -0.032 0.000 0.876 63 D CB 0.431 41.208 40.800 -0.039 0.000 0.927 63 D HN 0.258 nan 8.370 nan 0.000 0.519 64 L N -0.265 120.952 121.223 -0.010 0.000 2.309 64 L HA 0.538 4.843 4.340 -0.058 0.000 0.261 64 L C -0.512 176.386 176.870 0.046 0.000 1.021 64 L CA -0.936 53.911 54.840 0.013 0.000 0.823 64 L CB 2.215 44.283 42.059 0.015 0.000 1.366 64 L HN -0.331 nan 8.230 nan 0.000 0.423 65 L N 0.814 122.096 121.223 0.099 0.000 2.354 65 L HA 0.679 4.984 4.340 -0.058 0.000 0.264 65 L C -0.920 176.023 176.870 0.122 0.000 1.008 65 L CA -1.008 53.900 54.840 0.113 0.000 0.819 65 L CB 2.658 44.810 42.059 0.156 0.000 1.339 65 L HN 0.213 nan 8.230 nan 0.000 0.420 66 V N 1.964 121.930 119.914 0.086 0.000 2.435 66 V HA 0.473 4.558 4.120 -0.058 0.000 0.290 66 V C -0.349 175.781 176.094 0.061 0.000 1.030 66 V CA -0.500 61.854 62.300 0.090 0.000 0.881 66 V CB 1.807 33.683 31.823 0.088 0.000 0.983 66 V HN 0.648 nan 8.190 nan 0.000 0.445 67 R N 5.893 126.417 120.500 0.040 0.000 2.310 67 R HA 0.686 4.991 4.340 -0.058 0.000 0.324 67 R C -1.123 175.201 176.300 0.041 0.000 0.955 67 R CA -0.400 55.690 56.100 -0.016 0.000 0.830 67 R CB 1.635 31.841 30.300 -0.157 0.000 1.154 67 R HN 0.576 nan 8.270 nan 0.000 0.458 68 I N 0.558 121.166 120.570 0.063 0.000 2.603 68 I HA 0.436 4.571 4.170 -0.058 0.000 0.300 68 I C 0.987 177.164 176.117 0.100 0.000 1.017 68 I CA -0.635 60.734 61.300 0.114 0.000 1.098 68 I CB 2.132 40.210 38.000 0.131 0.000 1.279 68 I HN 0.879 nan 8.210 nan 0.000 0.437 69 G N 3.235 112.111 108.800 0.127 0.000 2.141 69 G HA2 -0.216 3.709 3.960 -0.058 0.000 0.242 69 G HA3 -0.216 3.709 3.960 -0.058 0.000 0.242 69 G C 0.104 175.053 174.900 0.083 0.000 0.982 69 G CA -0.301 44.869 45.100 0.116 0.000 0.662 69 G HN 0.590 nan 8.290 nan 0.000 0.527 70 K N -1.245 119.247 120.400 0.154 0.000 2.098 70 K HA 0.600 4.885 4.320 -0.058 0.000 0.257 70 K C 0.774 177.598 176.600 0.373 0.000 0.999 70 K CA -0.268 56.117 56.287 0.164 0.000 0.924 70 K CB 1.120 33.638 32.500 0.031 0.000 1.028 70 K HN 0.324 nan 8.250 nan 0.000 0.466 71 H N -0.520 118.660 119.070 0.184 0.000 1.920 71 H HA 0.125 4.633 4.556 -0.078 0.000 0.186 71 H C 0.059 175.576 175.328 0.315 0.000 0.924 71 H CA 0.224 56.398 56.048 0.211 0.000 1.039 71 H CB 0.193 29.977 29.762 0.036 0.000 1.126 71 H HN 0.467 nan 8.280 nan 0.000 0.379 72 S N 0.875 116.621 115.700 0.078 0.000 2.560 72 S HA 0.040 4.475 4.470 -0.058 0.000 0.284 72 S C 1.502 176.051 174.600 -0.086 0.000 1.327 72 S CA 0.023 58.216 58.200 -0.011 0.000 1.055 72 S CB 0.661 63.846 63.200 -0.026 0.000 0.868 72 S HN 0.546 nan 8.310 nan 0.000 0.506 73 R N 1.947 122.386 120.500 -0.100 0.000 2.057 73 R HA -0.064 4.241 4.340 -0.058 0.000 0.229 73 R C 2.076 178.194 176.300 -0.304 0.000 1.136 73 R CA 2.096 57.963 56.100 -0.388 0.000 0.952 73 R CB -0.784 29.470 30.300 -0.077 0.000 0.848 73 R HN 0.847 nan 8.270 nan 0.000 0.430 74 T N -2.517 111.956 114.554 -0.135 0.000 3.037 74 T HA 0.278 4.593 4.350 -0.058 0.000 0.252 74 T C 1.065 175.718 174.700 -0.077 0.000 1.073 74 T CA 0.211 62.261 62.100 -0.084 0.000 1.091 74 T CB -0.176 68.679 68.868 -0.022 0.000 0.935 74 T HN 0.293 nan 8.240 nan 0.000 0.488 75 R N 0.396 120.849 120.500 -0.079 0.000 2.582 75 R HA 0.588 4.893 4.340 -0.058 0.000 0.271 75 R C -0.026 176.239 176.300 -0.059 0.000 1.078 75 R CA -0.548 55.522 56.100 -0.050 0.000 1.127 75 R CB -0.519 29.751 30.300 -0.050 0.000 1.038 75 R HN 0.552 nan 8.270 nan 0.000 0.500 76 Y N 0.785 121.009 120.300 -0.127 0.000 2.488 76 Y HA 0.636 5.162 4.550 -0.039 0.000 0.385 76 Y C 0.564 176.397 175.900 -0.111 0.000 1.371 76 Y CA -0.687 57.327 58.100 -0.142 0.000 1.712 76 Y CB 0.895 39.281 38.460 -0.124 0.000 1.715 76 Y HN 0.830 nan 8.280 nan 0.000 0.607 77 R N 1.153 121.232 120.500 -0.702 0.000 2.563 77 R HA 0.207 4.512 4.340 -0.058 0.000 0.262 77 R C -1.071 175.069 176.300 -0.267 0.000 1.128 77 R CA -0.191 55.613 56.100 -0.494 0.000 0.969 77 R CB 0.541 30.732 30.300 -0.183 0.000 1.251 77 R HN 0.854 nan 8.270 nan 0.000 0.442 78 N N 1.978 120.573 118.700 -0.176 0.000 2.909 78 N HA -0.207 4.498 4.740 -0.058 0.000 0.242 78 N C 0.060 175.503 175.510 -0.112 0.000 0.975 78 N CA 2.038 55.031 53.050 -0.096 0.000 0.921 78 N CB -1.090 37.357 38.487 -0.066 0.000 1.112 78 N HN 0.651 nan 8.380 nan 0.000 0.581 79 I N -0.455 119.997 120.570 -0.196 0.000 3.669 79 I HA 0.031 4.166 4.170 -0.058 0.000 0.255 79 I C 0.959 176.989 176.117 -0.146 0.000 1.144 79 I CA -0.219 60.939 61.300 -0.237 0.000 1.447 79 I CB 0.046 37.780 38.000 -0.444 0.000 1.622 79 I HN 0.121 nan 8.210 nan 0.000 0.435 80 E N 3.409 123.489 120.200 -0.201 0.000 2.374 80 E HA 0.245 4.560 4.350 -0.058 0.000 0.260 80 E C -0.799 175.773 176.600 -0.047 0.000 1.101 80 E CA -0.369 55.963 56.400 -0.113 0.000 0.907 80 E CB 0.871 30.475 29.700 -0.160 0.000 1.014 80 E HN -0.024 nan 8.360 nan 0.000 0.427 81 K N 2.302 122.712 120.400 0.016 0.000 2.371 81 K HA 0.485 4.770 4.320 -0.058 0.000 0.251 81 K C -0.633 175.996 176.600 0.049 0.000 0.934 81 K CA -0.696 55.620 56.287 0.048 0.000 0.798 81 K CB 1.838 34.377 32.500 0.066 0.000 1.204 81 K HN 0.567 nan 8.250 nan 0.000 0.427 82 I N 1.446 122.049 120.570 0.055 0.000 2.406 82 I HA 0.276 4.411 4.170 -0.058 0.000 0.290 82 I C -0.247 175.889 176.117 0.032 0.000 0.999 82 I CA -0.556 60.766 61.300 0.036 0.000 1.124 82 I CB 1.964 39.980 38.000 0.026 0.000 1.289 82 I HN 0.337 nan 8.210 nan 0.000 0.441 83 S N 6.532 122.251 115.700 0.032 0.000 2.536 83 S HA 0.643 5.078 4.470 -0.058 0.000 0.298 83 S C -0.334 174.277 174.600 0.019 0.000 1.083 83 S CA -0.815 57.399 58.200 0.023 0.000 0.995 83 S CB 2.106 65.322 63.200 0.027 0.000 1.058 83 S HN 0.455 nan 8.310 nan 0.000 0.488 84 M N 2.197 121.799 119.600 0.003 0.000 2.288 84 M HA 0.395 4.840 4.480 -0.058 0.000 0.334 84 M C -1.129 175.159 176.300 -0.019 0.000 1.150 84 M CA -0.772 54.526 55.300 -0.003 0.000 1.118 84 M CB 0.365 32.959 32.600 -0.011 0.000 1.501 84 M HN 0.303 nan 8.290 nan 0.000 0.462 85 L N 1.543 122.752 121.223 -0.023 0.000 2.292 85 L HA 0.182 4.487 4.340 -0.058 0.000 0.284 85 L C 1.058 177.889 176.870 -0.065 0.000 1.065 85 L CA 0.489 55.303 54.840 -0.044 0.000 0.806 85 L CB 0.756 42.794 42.059 -0.035 0.000 1.175 85 L HN 0.752 nan 8.230 nan 0.000 0.431 86 E N 1.980 122.124 120.200 -0.094 0.000 2.102 86 E HA 0.006 4.321 4.350 -0.058 0.000 0.190 86 E C -0.018 176.509 176.600 -0.122 0.000 0.971 86 E CA 0.656 56.998 56.400 -0.097 0.000 0.821 86 E CB 0.527 30.163 29.700 -0.108 0.000 0.777 86 E HN 0.437 nan 8.360 nan 0.000 0.460 87 K N -0.154 120.152 120.400 -0.157 0.000 2.557 87 K HA 0.389 4.674 4.320 -0.058 0.000 0.261 87 K C -1.848 174.573 176.600 -0.299 0.000 0.932 87 K CA -0.360 55.757 56.287 -0.283 0.000 0.829 87 K CB 1.314 33.571 32.500 -0.405 0.000 1.358 87 K HN 0.010 nan 8.250 nan 0.000 0.430 88 I N 4.095 124.455 120.570 -0.351 0.000 2.392 88 I HA 0.373 4.508 4.170 -0.058 0.000 0.295 88 I C -0.887 174.985 176.117 -0.408 0.000 0.985 88 I CA -0.776 60.404 61.300 -0.200 0.000 1.221 88 I CB 0.935 38.882 38.000 -0.087 0.000 1.366 88 I HN 0.528 nan 8.210 nan 0.000 0.467 89 Y N 6.276 126.670 120.300 0.157 0.000 2.338 89 Y HA 0.531 5.046 4.550 -0.059 0.000 0.328 89 Y C -0.087 176.043 175.900 0.382 0.000 0.965 89 Y CA -0.620 57.624 58.100 0.239 0.000 1.208 89 Y CB 1.017 39.622 38.460 0.242 0.000 1.132 89 Y HN 0.278 nan 8.280 nan 0.000 0.469 90 I N 2.516 123.313 120.570 0.378 0.000 2.437 90 I HA 0.198 4.333 4.170 -0.058 0.000 0.298 90 I C 0.221 176.417 176.117 0.131 0.000 0.984 90 I CA -0.986 60.450 61.300 0.227 0.000 1.214 90 I CB 1.180 39.261 38.000 0.134 0.000 1.365 90 I HN 0.651 nan 8.210 nan 0.000 0.469 91 H N 7.742 126.558 119.070 -0.424 0.000 3.094 91 H HA 0.005 4.526 4.556 -0.059 0.000 0.320 91 H C -1.493 173.714 175.328 -0.201 0.000 1.000 91 H CA -0.518 55.049 56.048 -0.802 0.000 1.413 91 H CB 0.912 30.157 29.762 -0.862 0.000 1.405 91 H HN 0.296 nan 8.280 nan 0.000 0.586 92 P HA -0.107 nan 4.420 nan 0.000 0.226 92 P C 0.256 177.641 177.300 0.142 0.000 1.153 92 P CA 1.212 64.340 63.100 0.046 0.000 0.777 92 P CB 0.388 32.096 31.700 0.014 0.000 0.794 93 R N -1.635 119.049 120.500 0.306 0.000 2.577 93 R HA 0.132 4.437 4.340 -0.058 0.000 0.344 93 R C 0.109 176.484 176.300 0.125 0.000 1.037 93 R CA -0.721 55.494 56.100 0.191 0.000 1.102 93 R CB -0.240 30.160 30.300 0.166 0.000 1.313 93 R HN 0.109 nan 8.270 nan 0.000 0.561 94 Y N 2.285 122.614 120.300 0.049 0.000 2.721 94 Y HA -0.059 4.457 4.550 -0.057 0.000 0.329 94 Y C 0.004 175.903 175.900 -0.002 0.000 1.211 94 Y CA -0.411 57.692 58.100 0.005 0.000 1.512 94 Y CB 0.133 38.645 38.460 0.086 0.000 1.249 94 Y HN -0.084 nan 8.280 nan 0.000 0.549 95 N N 8.615 127.104 118.700 -0.353 0.000 2.949 95 N HA 0.047 4.752 4.740 -0.058 0.000 0.243 95 N C -0.510 174.610 175.510 -0.649 0.000 1.113 95 N CA -0.637 52.101 53.050 -0.520 0.000 0.980 95 N CB -0.198 38.106 38.487 -0.305 0.000 1.256 95 N HN 0.793 nan 8.380 nan 0.000 0.508 96 W N 3.581 124.370 121.300 -0.853 0.000 2.564 96 W HA 0.212 4.837 4.660 -0.058 0.000 0.447 96 W C 0.876 177.205 176.519 -0.316 0.000 0.701 96 W CA -0.642 56.334 57.345 -0.616 0.000 2.223 96 W CB -0.784 28.344 29.460 -0.553 0.000 0.990 96 W HN 0.520 nan 8.180 nan 0.000 0.698 97 E N 3.171 123.177 120.200 -0.324 0.000 2.351 97 E HA -0.376 3.939 4.350 -0.058 0.000 0.249 97 E C 1.073 177.491 176.600 -0.303 0.000 1.062 97 E CA 3.241 59.478 56.400 -0.271 0.000 1.066 97 E CB -0.255 29.291 29.700 -0.257 0.000 0.955 97 E HN 0.460 nan 8.360 nan 0.000 0.504 98 N N -0.966 117.543 118.700 -0.319 0.000 2.184 98 N HA 0.052 4.757 4.740 -0.058 0.000 0.234 98 N C 0.006 175.280 175.510 -0.392 0.000 1.282 98 N CA 0.103 52.892 53.050 -0.435 0.000 0.877 98 N CB 0.608 38.881 38.487 -0.356 0.000 1.184 98 N HN 0.246 nan 8.380 nan 0.000 0.510 99 L N 0.502 121.594 121.223 -0.218 0.000 4.040 99 L HA -0.201 4.104 4.340 -0.058 0.000 0.410 99 L C -0.514 176.427 176.870 0.119 0.000 1.187 99 L CA 0.274 55.131 54.840 0.028 0.000 0.956 99 L CB -2.285 39.806 42.059 0.053 0.000 2.022 99 L HN 0.367 nan 8.230 nan 0.000 0.897 100 D N 1.271 121.675 120.400 0.007 0.000 2.488 100 D HA 0.176 4.781 4.640 -0.058 0.000 0.238 100 D C 0.890 177.225 176.300 0.058 0.000 1.138 100 D CA 0.526 54.542 54.000 0.027 0.000 0.873 100 D CB 0.324 41.094 40.800 -0.050 0.000 1.183 100 D HN 0.287 nan 8.370 nan 0.000 0.458 101 R N 1.652 122.154 120.500 0.004 0.000 3.261 101 R HA -0.209 4.096 4.340 -0.058 0.000 0.257 101 R C -0.770 175.529 176.300 -0.001 0.000 1.014 101 R CA 0.432 56.446 56.100 -0.144 0.000 0.681 101 R CB -1.635 28.371 30.300 -0.489 0.000 1.155 101 R HN 0.416 nan 8.270 nan 0.000 0.424 102 D N 1.450 121.914 120.400 0.106 0.000 2.551 102 D HA 0.353 4.958 4.640 -0.058 0.000 0.223 102 D C -0.265 176.026 176.300 -0.015 0.000 1.144 102 D CA 0.061 54.114 54.000 0.088 0.000 1.025 102 D CB 0.154 41.113 40.800 0.266 0.000 1.085 102 D HN 0.397 nan 8.370 nan 0.000 0.506 103 I N 1.162 121.656 120.570 -0.128 0.000 2.752 103 I HA 0.666 4.801 4.170 -0.058 0.000 0.295 103 I C -1.774 174.326 176.117 -0.028 0.000 1.219 103 I CA -0.576 60.712 61.300 -0.020 0.000 1.030 103 I CB 1.736 39.772 38.000 0.059 0.000 1.259 103 I HN 0.277 nan 8.210 nan 0.000 0.423 104 A N 7.090 130.005 122.820 0.159 0.000 2.572 104 A HA 0.829 5.114 4.320 -0.058 0.000 0.295 104 A C -2.083 175.753 177.584 0.419 0.000 1.072 104 A CA -0.528 51.690 52.037 0.301 0.000 0.691 104 A CB 1.731 20.812 19.000 0.135 0.000 1.291 104 A HN 0.625 nan 8.150 nan 0.000 0.404 105 L N 1.237 122.784 121.223 0.540 0.000 2.346 105 L HA 0.683 4.988 4.340 -0.058 0.000 0.274 105 L C -0.474 176.708 176.870 0.520 0.000 1.007 105 L CA -0.327 54.810 54.840 0.496 0.000 0.818 105 L CB 2.011 44.308 42.059 0.397 0.000 1.284 105 L HN 0.753 nan 8.230 nan 0.000 0.424 106 M N 3.355 123.221 119.600 0.443 0.000 2.253 106 M HA 0.395 4.840 4.480 -0.058 0.000 0.314 106 M C -0.737 175.626 176.300 0.106 0.000 1.019 106 M CA -0.481 54.975 55.300 0.260 0.000 0.932 106 M CB 2.219 34.907 32.600 0.147 0.000 1.606 106 M HN 0.351 nan 8.290 nan 0.000 0.430 107 K N 4.100 124.401 120.400 -0.166 0.000 2.227 107 K HA 0.564 4.849 4.320 -0.058 0.000 0.280 107 K C -1.088 175.302 176.600 -0.350 0.000 1.041 107 K CA -0.468 55.397 56.287 -0.703 0.000 0.905 107 K CB 0.928 32.872 32.500 -0.926 0.000 1.068 107 K HN 0.724 nan 8.250 nan 0.000 0.470 108 L N 4.811 125.841 121.223 -0.321 0.000 2.417 108 L HA 0.138 4.443 4.340 -0.058 0.000 0.268 108 L C 1.497 178.275 176.870 -0.154 0.000 1.158 108 L CA -0.277 54.464 54.840 -0.165 0.000 0.819 108 L CB 0.765 42.761 42.059 -0.104 0.000 1.112 108 L HN 0.731 nan 8.230 nan 0.000 0.458 109 K N 1.322 121.665 120.400 -0.094 0.000 2.147 109 K HA -0.052 4.233 4.320 -0.058 0.000 0.205 109 K C 0.034 176.594 176.600 -0.066 0.000 1.049 109 K CA 1.360 57.602 56.287 -0.074 0.000 0.936 109 K CB 0.104 32.575 32.500 -0.048 0.000 0.722 109 K HN 0.521 nan 8.250 nan 0.000 0.446 110 K N 0.055 120.419 120.400 -0.059 0.000 2.482 110 K HA 0.306 4.591 4.320 -0.058 0.000 0.257 110 K C -2.795 173.774 176.600 -0.052 0.000 0.969 110 K CA -2.071 54.186 56.287 -0.049 0.000 0.842 110 K CB 2.029 34.510 32.500 -0.032 0.000 1.359 110 K HN -0.178 nan 8.250 nan 0.000 0.441 111 P HA 0.035 nan 4.420 nan 0.000 0.275 111 P C -0.609 176.664 177.300 -0.044 0.000 1.228 111 P CA -0.415 62.649 63.100 -0.061 0.000 0.786 111 P CB 0.951 32.597 31.700 -0.090 0.000 0.927 112 V N 2.494 122.400 119.914 -0.014 0.000 2.607 112 V HA 0.477 4.562 4.120 -0.058 0.000 0.289 112 V C 0.141 176.217 176.094 -0.029 0.000 1.053 112 V CA -0.640 61.679 62.300 0.031 0.000 0.996 112 V CB 0.827 32.724 31.823 0.123 0.000 0.995 112 V HN 0.763 nan 8.190 nan 0.000 0.476 113 A N 6.966 129.787 122.820 0.001 0.000 2.404 113 A HA 0.557 4.842 4.320 -0.058 0.000 0.273 113 A C -0.302 177.377 177.584 0.160 0.000 1.144 113 A CA -0.283 51.743 52.037 -0.018 0.000 0.806 113 A CB -0.251 18.758 19.000 0.015 0.000 1.080 113 A HN 0.664 nan 8.150 nan 0.000 0.509 114 F N 1.855 121.835 119.950 0.049 0.000 2.450 114 F HA 0.459 4.950 4.527 -0.061 0.000 0.339 114 F C 1.327 177.170 175.800 0.072 0.000 1.146 114 F CA 0.060 58.103 58.000 0.070 0.000 1.267 114 F CB 0.723 39.768 39.000 0.076 0.000 1.178 114 F HN 0.761 nan 8.300 nan 0.000 0.585 115 S N -0.304 115.556 115.700 0.267 0.000 2.790 115 S HA 0.342 4.777 4.470 -0.058 0.000 0.292 115 S C 0.103 174.675 174.600 -0.047 0.000 1.197 115 S CA -0.759 57.508 58.200 0.111 0.000 0.851 115 S CB 1.262 64.548 63.200 0.144 0.000 1.217 115 S HN 0.341 nan 8.310 nan 0.000 0.526 116 D N 0.001 120.220 120.400 -0.301 0.000 2.263 116 D HA 0.028 4.633 4.640 -0.058 0.000 0.208 116 D C 0.720 176.621 176.300 -0.664 0.000 0.971 116 D CA 1.516 55.166 54.000 -0.583 0.000 0.867 116 D CB -0.289 39.951 40.800 -0.934 0.000 0.929 116 D HN 0.600 nan 8.370 nan 0.000 0.492 117 Y N -0.669 119.610 120.300 -0.034 0.000 2.444 117 Y HA 0.366 4.900 4.550 -0.026 0.000 0.249 117 Y C 0.683 176.559 175.900 -0.040 0.000 1.134 117 Y CA -0.227 57.837 58.100 -0.061 0.000 1.261 117 Y CB 0.740 39.175 38.460 -0.041 0.000 1.143 117 Y HN -0.190 nan 8.280 nan 0.000 0.523 118 I N 0.434 121.071 120.570 0.112 0.000 2.468 118 I HA 0.354 4.489 4.170 -0.058 0.000 0.284 118 I C -1.296 174.857 176.117 0.061 0.000 1.038 118 I CA -0.524 60.850 61.300 0.123 0.000 1.083 118 I CB 1.601 39.727 38.000 0.209 0.000 1.223 118 I HN 0.036 nan 8.210 nan 0.000 0.443 119 H N 7.164 126.136 119.070 -0.163 0.000 3.123 119 H HA 0.406 4.926 4.556 -0.060 0.000 0.346 119 H C -2.966 172.279 175.328 -0.138 0.000 1.138 119 H CA -0.936 54.889 56.048 -0.372 0.000 1.273 119 H CB 3.075 32.716 29.762 -0.202 0.000 1.926 119 H HN 0.204 nan 8.280 nan 0.000 0.524 120 P HA 0.131 nan 4.420 nan 0.000 0.277 120 P C -0.613 176.733 177.300 0.076 0.000 1.240 120 P CA -0.396 62.636 63.100 -0.113 0.000 0.798 120 P CB 1.797 33.353 31.700 -0.240 0.000 0.979 121 V N 2.578 122.458 119.914 -0.058 0.000 2.743 121 V HA 0.194 4.279 4.120 -0.058 0.000 0.301 121 V C -0.001 175.902 176.094 -0.318 0.000 1.057 121 V CA -0.362 61.618 62.300 -0.533 0.000 1.006 121 V CB 0.986 32.196 31.823 -1.022 0.000 1.024 121 V HN 0.692 nan 8.190 nan 0.000 0.473 122 C N 5.912 124.966 119.300 -0.410 0.000 2.534 122 C HA 0.470 4.895 4.460 -0.058 0.000 0.385 122 C C 0.212 175.145 174.990 -0.096 0.000 1.264 122 C CA -0.837 57.991 59.018 -0.318 0.000 2.342 122 C CB -0.205 27.085 27.740 -0.750 0.000 2.564 122 C HN 0.706 nan 8.230 nan 0.000 0.603 123 L N 4.443 125.711 121.223 0.075 0.000 2.322 123 L HA 0.440 4.745 4.340 -0.058 0.000 0.279 123 L C -1.928 175.169 176.870 0.379 0.000 1.036 123 L CA -1.459 53.507 54.840 0.211 0.000 0.807 123 L CB 1.234 43.383 42.059 0.150 0.000 1.226 123 L HN 0.452 nan 8.230 nan 0.000 0.433 124 P HA 0.107 nan 4.420 nan 0.000 0.275 124 P C -1.459 175.963 177.300 0.203 0.000 1.227 124 P CA -0.445 62.766 63.100 0.186 0.000 0.781 124 P CB 0.869 32.608 31.700 0.065 0.000 0.906 125 D N 1.289 121.709 120.400 0.033 0.000 2.451 125 D HA 0.155 4.760 4.640 -0.058 0.000 0.259 125 D C 1.391 177.505 176.300 -0.310 0.000 1.201 125 D CA -0.760 53.268 54.000 0.047 0.000 1.028 125 D CB 0.624 41.442 40.800 0.031 0.000 1.095 125 D HN 0.262 nan 8.370 nan 0.000 0.539 126 R N -0.556 119.749 120.500 -0.325 0.000 2.105 126 R HA -0.190 4.115 4.340 -0.058 0.000 0.239 126 R C 1.292 177.267 176.300 -0.543 0.000 1.135 126 R CA 1.498 57.121 56.100 -0.796 0.000 0.967 126 R CB -0.009 30.155 30.300 -0.226 0.000 0.861 126 R HN 0.462 nan 8.270 nan 0.000 0.442 127 E N -0.208 119.806 120.200 -0.311 0.000 2.072 127 E HA -0.019 4.296 4.350 -0.058 0.000 0.190 127 E C 0.238 176.671 176.600 -0.278 0.000 0.982 127 E CA 0.976 57.232 56.400 -0.240 0.000 0.803 127 E CB -0.043 29.566 29.700 -0.153 0.000 0.755 127 E HN 0.128 nan 8.360 nan 0.000 0.453 128 T N 1.585 115.938 114.554 -0.336 0.000 2.793 128 T HA 0.118 4.433 4.350 -0.058 0.000 0.289 128 T C 0.847 175.321 174.700 -0.376 0.000 0.956 128 T CA 0.573 62.429 62.100 -0.408 0.000 1.177 128 T CB 0.099 68.552 68.868 -0.692 0.000 0.897 128 T HN 0.226 nan 8.240 nan 0.000 0.533 129 L N 1.468 122.581 121.223 -0.184 0.000 2.299 129 L HA -0.139 4.166 4.340 -0.058 0.000 0.474 129 L C 0.488 177.207 176.870 -0.252 0.000 0.727 129 L CA 0.406 55.188 54.840 -0.096 0.000 2.891 129 L CB -0.978 41.042 42.059 -0.066 0.000 0.888 129 L HN 0.522 nan 8.230 nan 0.000 0.680 130 L N 2.749 123.769 121.223 -0.337 0.000 2.423 130 L HA 0.225 4.530 4.340 -0.058 0.000 0.249 130 L C 0.312 176.925 176.870 -0.428 0.000 1.276 130 L CA 0.528 55.117 54.840 -0.419 0.000 1.199 130 L CB 0.112 41.906 42.059 -0.442 0.000 1.407 130 L HN 0.188 nan 8.230 nan 0.000 0.410 131 Q N 1.370 120.845 119.800 -0.541 0.000 2.375 131 Q HA 0.593 4.898 4.340 -0.058 0.000 0.271 131 Q C -0.248 175.542 176.000 -0.351 0.000 1.074 131 Q CA -0.898 54.573 55.803 -0.554 0.000 0.808 131 Q CB 2.821 30.969 28.738 -0.982 0.000 1.327 131 Q HN 0.522 nan 8.270 nan 0.000 0.441 132 A N 0.821 123.507 122.820 -0.224 0.000 2.567 132 A HA 0.386 4.671 4.320 -0.058 0.000 0.240 132 A C 1.215 178.784 177.584 -0.026 0.000 1.053 132 A CA 1.286 53.251 52.037 -0.121 0.000 0.755 132 A CB -0.639 18.301 19.000 -0.100 0.000 0.978 132 A HN 1.065 nan 8.150 nan 0.000 0.507 133 G N 0.896 109.707 108.800 0.019 0.000 2.317 133 G HA2 -0.230 3.695 3.960 -0.058 0.000 0.227 133 G HA3 -0.230 3.695 3.960 -0.058 0.000 0.227 133 G C 0.151 175.160 174.900 0.182 0.000 1.042 133 G CA 0.288 45.444 45.100 0.093 0.000 0.623 133 G HN 0.798 nan 8.290 nan 0.000 0.509 134 Y N 2.172 122.431 120.300 -0.068 0.000 2.497 134 Y HA 0.526 5.041 4.550 -0.059 0.000 0.334 134 Y C 1.208 177.085 175.900 -0.038 0.000 1.199 134 Y CA -0.292 57.771 58.100 -0.061 0.000 1.425 134 Y CB 0.590 38.999 38.460 -0.085 0.000 1.291 134 Y HN 0.147 nan 8.280 nan 0.000 0.562 135 K N 1.646 122.080 120.400 0.057 0.000 2.138 135 K HA 0.654 4.939 4.320 -0.058 0.000 0.263 135 K C 0.281 176.868 176.600 -0.021 0.000 0.965 135 K CA -0.584 55.717 56.287 0.024 0.000 0.868 135 K CB 1.564 34.055 32.500 -0.016 0.000 1.083 135 K HN 0.859 nan 8.250 nan 0.000 0.443 136 G N 1.010 109.715 108.800 -0.158 0.000 2.932 136 G HA2 0.546 4.471 3.960 -0.058 0.000 0.283 136 G HA3 0.546 4.471 3.960 -0.058 0.000 0.283 136 G C -1.343 173.172 174.900 -0.642 0.000 1.336 136 G CA -0.609 44.088 45.100 -0.670 0.000 1.056 136 G HN 0.510 nan 8.290 nan 0.000 0.522 137 R N -0.690 119.402 120.500 -0.680 0.000 2.575 137 R HA 0.602 4.907 4.340 -0.058 0.000 0.293 137 R C -1.680 174.452 176.300 -0.280 0.000 0.983 137 R CA -0.415 55.508 56.100 -0.294 0.000 0.887 137 R CB 2.113 32.386 30.300 -0.046 0.000 1.184 137 R HN 0.340 nan 8.270 nan 0.000 0.445 138 V N 3.119 122.962 119.914 -0.119 0.000 2.555 138 V HA 0.566 4.651 4.120 -0.058 0.000 0.302 138 V C -0.327 175.772 176.094 0.009 0.000 1.038 138 V CA -0.644 61.673 62.300 0.029 0.000 0.887 138 V CB 1.986 33.922 31.823 0.188 0.000 0.991 138 V HN 0.988 nan 8.190 nan 0.000 0.434 139 T N 0.452 115.008 114.554 0.004 0.000 2.900 139 T HA 0.953 5.268 4.350 -0.058 0.000 0.295 139 T C -0.187 174.428 174.700 -0.140 0.000 1.044 139 T CA -0.382 61.655 62.100 -0.106 0.000 0.995 139 T CB 2.112 70.880 68.868 -0.166 0.000 1.072 139 T HN 1.413 nan 8.240 nan 0.000 0.473 140 G N -0.095 108.537 108.800 -0.281 0.000 2.328 140 G HA2 0.412 4.337 3.960 -0.058 0.000 0.295 140 G HA3 0.412 4.337 3.960 -0.058 0.000 0.295 140 G C -1.225 173.490 174.900 -0.308 0.000 1.413 140 G CA -0.862 44.077 45.100 -0.269 0.000 0.817 140 G HN 0.662 nan 8.290 nan 0.000 0.546 141 W N 1.018 122.343 121.300 0.043 0.000 3.123 141 W HA 0.368 4.995 4.660 -0.056 0.000 0.383 141 W C 1.111 177.654 176.519 0.040 0.000 1.102 141 W CA -0.105 57.256 57.345 0.027 0.000 1.865 141 W CB 0.781 30.256 29.460 0.026 0.000 1.111 141 W HN 0.804 nan 8.180 nan 0.000 0.621 142 G N 1.424 110.347 108.800 0.205 0.000 2.611 142 G HA2 -0.004 3.921 3.960 -0.058 0.000 0.273 142 G HA3 -0.004 3.921 3.960 -0.058 0.000 0.273 142 G C 0.226 175.197 174.900 0.118 0.000 1.305 142 G CA -0.465 44.729 45.100 0.157 0.000 1.010 142 G HN -0.105 nan 8.290 nan 0.000 0.509 143 N N -0.694 118.065 118.700 0.097 0.000 2.353 143 N HA -0.015 4.690 4.740 -0.058 0.000 0.248 143 N C 1.413 176.963 175.510 0.066 0.000 1.240 143 N CA -0.048 53.048 53.050 0.076 0.000 0.862 143 N CB 0.915 39.442 38.487 0.067 0.000 1.086 143 N HN 0.337 nan 8.380 nan 0.000 0.453 144 L N 0.546 121.803 121.223 0.056 0.000 2.492 144 L HA 0.083 4.388 4.340 -0.058 0.000 0.223 144 L C 0.507 177.402 176.870 0.042 0.000 1.132 144 L CA 0.958 55.826 54.840 0.046 0.000 0.850 144 L CB -0.080 42.003 42.059 0.039 0.000 0.966 144 L HN 0.401 nan 8.230 nan 0.000 0.454 145 K N -0.581 119.845 120.400 0.043 0.000 2.556 145 K HA 0.221 4.506 4.320 -0.058 0.000 0.274 145 K C -0.861 175.763 176.600 0.040 0.000 0.966 145 K CA -0.724 55.585 56.287 0.038 0.000 0.865 145 K CB 2.324 34.843 32.500 0.031 0.000 1.444 145 K HN -0.172 nan 8.250 nan 0.000 0.433 146 E N 1.458 121.680 120.200 0.037 0.000 2.376 146 E HA 0.102 4.417 4.350 -0.058 0.000 0.266 146 E C -0.909 175.710 176.600 0.032 0.000 1.009 146 E CA 0.661 57.083 56.400 0.037 0.000 0.902 146 E CB 0.632 30.352 29.700 0.034 0.000 0.972 146 E HN 0.466 nan 8.360 nan 0.000 0.439 151 Q N 1.272 121.100 119.800 0.047 0.000 2.274 151 Q HA 0.511 4.816 4.340 -0.058 0.000 0.260 151 Q C -2.555 173.484 176.000 0.065 0.000 0.974 151 Q CA -1.730 54.111 55.803 0.063 0.000 0.876 151 Q CB 2.569 31.344 28.738 0.062 0.000 1.297 151 Q HN 0.419 nan 8.270 nan 0.000 0.446 152 P HA 0.032 nan 4.420 nan 0.000 0.282 152 P C 0.303 177.653 177.300 0.083 0.000 1.249 152 P CA -0.175 62.971 63.100 0.076 0.000 0.806 152 P CB 1.673 33.422 31.700 0.082 0.000 0.984 153 S N 1.690 117.418 115.700 0.047 0.000 2.368 153 S HA -0.019 4.416 4.470 -0.058 0.000 0.225 153 S C 0.950 175.565 174.600 0.025 0.000 1.030 153 S CA 1.322 59.540 58.200 0.030 0.000 0.999 153 S CB -0.478 62.731 63.200 0.015 0.000 0.844 153 S HN 0.498 nan 8.310 nan 0.000 0.459 154 V N -1.395 118.516 119.914 -0.005 0.000 3.160 154 V HA 0.675 4.760 4.120 -0.058 0.000 0.310 154 V C -0.397 175.638 176.094 -0.099 0.000 1.181 154 V CA -1.500 60.721 62.300 -0.131 0.000 1.047 154 V CB 1.108 32.614 31.823 -0.527 0.000 1.068 154 V HN 0.225 nan 8.190 nan 0.000 0.441 155 L N 2.602 123.671 121.223 -0.257 0.000 2.615 155 L HA 0.245 4.550 4.340 -0.058 0.000 0.284 155 L C 0.203 176.871 176.870 -0.337 0.000 1.237 155 L CA 1.228 55.715 54.840 -0.588 0.000 0.905 155 L CB -0.154 41.566 42.059 -0.565 0.000 1.149 155 L HN 0.843 nan 8.230 nan 0.000 0.499 156 Q N 4.305 123.910 119.800 -0.324 0.000 2.266 156 Q HA 0.679 4.984 4.340 -0.058 0.000 0.261 156 Q C -1.019 174.888 176.000 -0.155 0.000 0.985 156 Q CA -0.671 55.033 55.803 -0.165 0.000 0.873 156 Q CB 2.205 30.889 28.738 -0.090 0.000 1.306 156 Q HN 0.548 nan 8.270 nan 0.000 0.447 157 V N -1.198 118.663 119.914 -0.088 0.000 2.789 157 V HA 0.856 4.941 4.120 -0.058 0.000 0.311 157 V C -0.488 175.595 176.094 -0.017 0.000 1.073 157 V CA -0.935 61.324 62.300 -0.067 0.000 0.921 157 V CB 1.953 33.737 31.823 -0.065 0.000 1.009 157 V HN 0.473 nan 8.190 nan 0.000 0.426 158 V N 2.526 122.441 119.914 0.001 0.000 2.932 158 V HA 0.622 4.707 4.120 -0.058 0.000 0.307 158 V C -1.422 174.691 176.094 0.032 0.000 1.147 158 V CA -0.412 61.913 62.300 0.042 0.000 0.951 158 V CB 2.537 34.406 31.823 0.077 0.000 1.031 158 V HN 1.029 nan 8.190 nan 0.000 0.426 159 N N 5.768 124.504 118.700 0.060 0.000 2.421 159 N HA 0.731 5.436 4.740 -0.058 0.000 0.285 159 N C -1.189 174.358 175.510 0.062 0.000 1.027 159 N CA -0.158 52.911 53.050 0.032 0.000 0.918 159 N CB 1.796 40.317 38.487 0.057 0.000 1.152 159 N HN 0.588 nan 8.380 nan 0.000 0.485 160 L N 2.553 123.761 121.223 -0.025 0.000 2.422 160 L HA 0.551 4.856 4.340 -0.058 0.000 0.264 160 L C -2.447 174.370 176.870 -0.089 0.000 0.984 160 L CA -1.892 52.887 54.840 -0.101 0.000 0.819 160 L CB 3.241 45.325 42.059 0.041 0.000 1.330 160 L HN 0.267 nan 8.230 nan 0.000 0.410 161 P HA 0.269 nan 4.420 nan 0.000 0.285 161 P C -0.432 176.842 177.300 -0.044 0.000 1.259 161 P CA -0.284 62.744 63.100 -0.120 0.000 0.794 161 P CB 1.159 32.731 31.700 -0.212 0.000 0.940 162 I N 2.257 122.833 120.570 0.009 0.000 2.752 162 I HA 0.035 4.170 4.170 -0.058 0.000 0.287 162 I C 0.722 176.766 176.117 -0.122 0.000 1.188 162 I CA 0.159 61.415 61.300 -0.074 0.000 1.427 162 I CB 0.413 38.313 38.000 -0.166 0.000 1.365 162 I HN 0.072 nan 8.210 nan 0.000 0.585 163 V N 5.415 125.220 119.914 -0.183 0.000 2.667 163 V HA 0.192 4.277 4.120 -0.058 0.000 0.308 163 V C -0.121 175.845 176.094 -0.213 0.000 1.048 163 V CA -0.877 61.269 62.300 -0.257 0.000 0.928 163 V CB 1.844 33.349 31.823 -0.529 0.000 1.004 163 V HN 0.653 nan 8.190 nan 0.000 0.444 164 E N 1.926 122.022 120.200 -0.173 0.000 2.502 164 E HA 0.002 4.317 4.350 -0.058 0.000 0.261 164 E C 1.085 177.620 176.600 -0.109 0.000 0.974 164 E CA 0.282 56.610 56.400 -0.120 0.000 0.936 164 E CB 0.285 29.934 29.700 -0.086 0.000 0.926 164 E HN 0.503 nan 8.360 nan 0.000 0.459 165 R N 4.460 124.924 120.500 -0.059 0.000 2.091 165 R HA -0.123 4.182 4.340 -0.058 0.000 0.238 165 R C -0.859 175.442 176.300 0.003 0.000 1.136 165 R CA 1.417 57.510 56.100 -0.012 0.000 0.959 165 R CB -0.746 29.566 30.300 0.020 0.000 0.856 165 R HN 0.457 nan 8.270 nan 0.000 0.437 166 P HA -0.118 nan 4.420 nan 0.000 0.216 166 P C 1.205 178.513 177.300 0.012 0.000 1.150 166 P CA 1.014 64.123 63.100 0.014 0.000 0.837 166 P CB 0.063 31.768 31.700 0.007 0.000 0.786 167 V N -0.661 119.232 119.914 -0.035 0.000 2.358 167 V HA -0.250 3.835 4.120 -0.058 0.000 0.246 167 V C 2.557 178.615 176.094 -0.060 0.000 1.047 167 V CA 1.826 64.095 62.300 -0.051 0.000 1.035 167 V CB -1.491 30.252 31.823 -0.133 0.000 0.658 167 V HN 0.193 nan 8.190 nan 0.000 0.452 168 c N 0.049 118.570 118.600 -0.131 0.000 2.393 168 c HA -0.221 4.314 4.570 -0.058 0.000 0.276 168 c C 2.767 177.009 174.090 0.253 0.000 1.215 168 c CA 1.258 57.581 56.329 -0.010 0.000 1.743 168 c CB -1.057 41.425 42.510 -0.046 0.000 2.044 168 c HN 0.529 nan 8.230 nan 0.000 0.464 169 K N 0.392 120.903 120.400 0.185 0.000 2.057 169 K HA -0.150 4.135 4.320 -0.058 0.000 0.207 169 K C 1.322 178.016 176.600 0.158 0.000 1.049 169 K CA 1.594 57.989 56.287 0.181 0.000 0.931 169 K CB -0.306 32.264 32.500 0.117 0.000 0.714 169 K HN 0.461 nan 8.250 nan 0.000 0.440 170 D N -0.080 120.399 120.400 0.130 0.000 2.363 170 D HA -0.059 4.546 4.640 -0.058 0.000 0.220 170 D C 1.522 177.915 176.300 0.156 0.000 0.994 170 D CA 0.692 54.763 54.000 0.118 0.000 0.890 170 D CB 0.146 41.000 40.800 0.091 0.000 0.906 170 D HN 0.171 nan 8.370 nan 0.000 0.530 171 S N -1.687 114.148 115.700 0.226 0.000 2.575 171 S HA 0.090 4.525 4.470 -0.058 0.000 0.215 171 S C 0.847 175.594 174.600 0.245 0.000 0.966 171 S CA -0.186 58.178 58.200 0.274 0.000 0.911 171 S CB 0.535 64.008 63.200 0.455 0.000 0.780 171 S HN 0.051 nan 8.310 nan 0.000 0.514 172 T N 0.059 114.742 114.554 0.215 0.000 2.853 172 T HA 0.468 4.783 4.350 -0.058 0.000 0.311 172 T C -0.177 174.585 174.700 0.104 0.000 1.307 172 T CA -0.796 61.411 62.100 0.179 0.000 1.019 172 T CB 1.545 70.564 68.868 0.251 0.000 1.264 172 T HN 0.136 nan 8.240 nan 0.000 0.497 173 R N 1.423 121.956 120.500 0.055 0.000 2.280 173 R HA 0.358 4.663 4.340 -0.058 0.000 0.195 173 R C 0.627 176.905 176.300 -0.036 0.000 0.935 173 R CA 0.094 56.200 56.100 0.011 0.000 1.033 173 R CB 0.001 30.298 30.300 -0.005 0.000 0.964 173 R HN 0.523 nan 8.270 nan 0.000 0.489 174 I N 1.835 122.362 120.570 -0.071 0.000 2.692 174 I HA -0.016 4.119 4.170 -0.058 0.000 0.284 174 I C 0.807 176.856 176.117 -0.113 0.000 1.159 174 I CA -0.152 61.036 61.300 -0.187 0.000 1.423 174 I CB 0.477 38.208 38.000 -0.448 0.000 1.380 174 I HN 0.004 nan 8.210 nan 0.000 0.580 175 R N 6.208 126.629 120.500 -0.131 0.000 2.316 175 R HA 0.267 4.572 4.340 -0.058 0.000 0.314 175 R C -0.759 175.522 176.300 -0.032 0.000 1.069 175 R CA -0.552 55.510 56.100 -0.064 0.000 0.959 175 R CB 0.355 30.611 30.300 -0.074 0.000 0.987 175 R HN 0.411 nan 8.270 nan 0.000 0.446 176 I N 4.064 124.663 120.570 0.049 0.000 2.440 176 I HA 0.182 4.317 4.170 -0.058 0.000 0.294 176 I C 0.973 177.155 176.117 0.108 0.000 0.995 176 I CA -0.172 61.206 61.300 0.130 0.000 1.306 176 I CB 1.206 39.341 38.000 0.226 0.000 1.407 176 I HN 0.739 nan 8.210 nan 0.000 0.501 177 T N -0.068 114.562 114.554 0.128 0.000 2.940 177 T HA 0.368 4.683 4.350 -0.058 0.000 0.288 177 T C 0.525 175.296 174.700 0.118 0.000 1.045 177 T CA -0.634 61.519 62.100 0.088 0.000 1.018 177 T CB 1.704 70.602 68.868 0.050 0.000 1.151 177 T HN 0.410 nan 8.240 nan 0.000 0.529 178 D N 0.482 120.928 120.400 0.077 0.000 2.351 178 D HA -0.021 4.584 4.640 -0.058 0.000 0.216 178 D C 0.995 177.339 176.300 0.073 0.000 0.968 178 D CA 0.646 54.690 54.000 0.074 0.000 0.899 178 D CB -0.130 40.681 40.800 0.018 0.000 0.907 178 D HN 0.462 nan 8.370 nan 0.000 0.514 179 N N -0.079 118.669 118.700 0.080 0.000 2.314 179 N HA 0.088 4.793 4.740 -0.058 0.000 0.200 179 N C 0.056 175.702 175.510 0.227 0.000 1.135 179 N CA 0.213 53.322 53.050 0.100 0.000 0.835 179 N CB 0.455 38.958 38.487 0.027 0.000 0.989 179 N HN 0.283 nan 8.380 nan 0.000 0.478 180 M N 0.128 119.894 119.600 0.277 0.000 2.572 180 M HA 0.469 4.914 4.480 -0.058 0.000 0.299 180 M C -1.089 175.405 176.300 0.323 0.000 1.205 180 M CA -1.058 54.403 55.300 0.268 0.000 0.876 180 M CB 2.474 35.270 32.600 0.326 0.000 1.728 180 M HN -0.067 nan 8.290 nan 0.000 0.458 181 F N 0.011 120.022 119.950 0.101 0.000 2.629 181 F HA 0.933 5.425 4.527 -0.059 0.000 0.316 181 F C -0.866 174.793 175.800 -0.236 0.000 1.081 181 F CA -1.414 56.545 58.000 -0.068 0.000 0.954 181 F CB 0.903 39.782 39.000 -0.202 0.000 1.337 181 F HN 0.840 nan 8.300 nan 0.000 0.474 182 c N 1.496 119.945 118.600 -0.252 0.000 2.667 182 c HA 1.027 5.562 4.570 -0.058 0.000 0.323 182 c C -0.596 173.354 174.090 -0.233 0.000 1.214 182 c CA -0.141 55.809 56.329 -0.631 0.000 1.721 182 c CB 0.811 42.462 42.510 -1.431 0.000 2.275 182 c HN 1.571 nan 8.230 nan 0.000 0.491 183 A N 1.296 124.051 122.820 -0.108 0.000 2.488 183 A HA 0.718 5.003 4.320 -0.058 0.000 0.298 183 A C -1.523 176.157 177.584 0.160 0.000 1.044 183 A CA -0.437 51.608 52.037 0.014 0.000 0.693 183 A CB 0.587 19.602 19.000 0.025 0.000 1.272 183 A HN 0.900 nan 8.150 nan 0.000 0.402 184 Y N 1.112 121.524 120.300 0.187 0.000 2.326 184 Y HA 0.276 4.791 4.550 -0.059 0.000 0.333 184 Y C 1.457 177.466 175.900 0.182 0.000 1.240 184 Y CA 0.300 58.498 58.100 0.163 0.000 1.365 184 Y CB 1.100 39.612 38.460 0.087 0.000 1.289 184 Y HN 0.747 nan 8.280 nan 0.000 0.548 185 K N 1.150 121.768 120.400 0.364 0.000 2.459 185 K HA 0.029 4.314 4.320 -0.058 0.000 0.193 185 K C -0.099 176.594 176.600 0.155 0.000 1.030 185 K CA 0.088 56.533 56.287 0.264 0.000 1.026 185 K CB -0.014 32.634 32.500 0.247 0.000 0.809 185 K HN 0.538 nan 8.250 nan 0.000 0.504 186 K N 1.391 121.591 120.400 -0.333 0.000 2.406 186 K HA -0.282 4.003 4.320 -0.058 0.000 0.443 186 K C 0.081 176.428 176.600 -0.421 0.000 2.139 186 K CA 1.289 57.252 56.287 -0.540 0.000 1.603 186 K CB -0.230 31.582 32.500 -1.145 0.000 0.989 186 K HN 0.404 nan 8.250 nan 0.000 0.477 187 R N -0.581 119.805 120.500 -0.190 0.000 3.015 187 R HA 0.788 5.093 4.340 -0.058 0.000 0.258 187 R C -0.399 176.010 176.300 0.181 0.000 1.172 187 R CA -0.670 55.476 56.100 0.077 0.000 1.003 187 R CB 1.532 31.853 30.300 0.036 0.000 1.326 187 R HN 0.988 nan 8.270 nan 0.000 0.449 188 G N 0.265 109.165 108.800 0.167 0.000 2.379 188 G HA2 0.296 4.221 3.960 -0.058 0.000 0.609 188 G HA3 0.296 4.221 3.960 -0.058 0.000 0.609 188 G C -2.079 172.913 174.900 0.154 0.000 1.484 188 G CA -0.182 45.012 45.100 0.158 0.000 0.921 188 G HN 0.742 nan 8.290 nan 0.000 0.658 189 D N -0.668 119.807 120.400 0.126 0.000 2.694 189 D HA 0.734 5.339 4.640 -0.058 0.000 0.260 189 D C 0.369 176.743 176.300 0.123 0.000 1.250 189 D CA 0.629 54.706 54.000 0.128 0.000 0.763 189 D CB 1.681 42.532 40.800 0.086 0.000 1.311 189 D HN 1.226 nan 8.370 nan 0.000 0.420 190 A N 0.206 123.108 122.820 0.137 0.000 2.346 190 A HA 0.624 4.909 4.320 -0.058 0.000 0.252 190 A C 0.130 177.762 177.584 0.079 0.000 1.089 190 A CA -0.124 51.980 52.037 0.112 0.000 0.797 190 A CB 0.489 19.552 19.000 0.106 0.000 1.047 190 A HN 0.632 nan 8.150 nan 0.000 0.494 191 c N -0.610 118.040 118.600 0.083 0.000 3.335 191 c HA 0.573 5.108 4.570 -0.058 0.000 0.356 191 c C 0.037 174.183 174.090 0.093 0.000 1.570 191 c CA -0.486 55.890 56.329 0.078 0.000 1.271 191 c CB 1.052 43.604 42.510 0.071 0.000 1.873 191 c HN 1.075 nan 8.230 nan 0.000 0.439 192 E N 0.383 120.637 120.200 0.090 0.000 2.652 192 E HA 0.330 4.645 4.350 -0.058 0.000 0.255 192 E C 1.027 177.696 176.600 0.114 0.000 0.952 192 E CA 1.577 58.037 56.400 0.101 0.000 0.947 192 E CB -0.079 29.671 29.700 0.082 0.000 0.912 192 E HN 1.495 nan 8.360 nan 0.000 0.489 193 G N 4.394 113.275 108.800 0.135 0.000 2.234 193 G HA2 -0.243 3.682 3.960 -0.058 0.000 0.235 193 G HA3 -0.243 3.682 3.960 -0.058 0.000 0.235 193 G C 0.614 175.619 174.900 0.175 0.000 0.997 193 G CA 0.275 45.465 45.100 0.150 0.000 0.623 193 G HN 0.671 nan 8.290 nan 0.000 0.514 194 D N 0.960 121.454 120.400 0.157 0.000 2.346 194 D HA 0.195 4.800 4.640 -0.058 0.000 0.206 194 D C 1.354 177.751 176.300 0.162 0.000 1.001 194 D CA 0.694 54.785 54.000 0.152 0.000 0.871 194 D CB 0.076 40.952 40.800 0.125 0.000 0.943 194 D HN 0.342 nan 8.370 nan 0.000 0.518 195 S N -0.217 115.590 115.700 0.178 0.000 2.715 195 S HA 0.181 4.616 4.470 -0.058 0.000 0.318 195 S C 1.584 176.250 174.600 0.110 0.000 1.242 195 S CA 1.044 59.364 58.200 0.199 0.000 1.044 195 S CB 0.508 63.883 63.200 0.292 0.000 0.760 195 S HN 0.522 nan 8.310 nan 0.000 0.501 196 G N 2.290 111.146 108.800 0.093 0.000 2.225 196 G HA2 -0.202 3.723 3.960 -0.058 0.000 0.254 196 G HA3 -0.202 3.723 3.960 -0.058 0.000 0.254 196 G C 0.429 175.419 174.900 0.151 0.000 0.988 196 G CA 0.091 45.237 45.100 0.076 0.000 0.625 196 G HN 1.157 nan 8.290 nan 0.000 0.527 197 G N 0.670 109.576 108.800 0.176 0.000 2.599 197 G HA2 0.628 4.553 3.960 -0.058 0.000 0.264 197 G HA3 0.628 4.553 3.960 -0.058 0.000 0.264 197 G C -2.118 172.924 174.900 0.237 0.000 1.200 197 G CA -0.331 44.885 45.100 0.194 0.000 0.896 197 G HN 0.352 nan 8.290 nan 0.000 0.536 198 P HA 0.313 nan 4.420 nan 0.000 0.290 198 P C -1.432 176.045 177.300 0.296 0.000 1.275 198 P CA -0.622 62.637 63.100 0.266 0.000 0.841 198 P CB 1.601 33.441 31.700 0.234 0.000 1.042 199 F N 4.272 124.324 119.950 0.170 0.000 2.361 199 F HA 0.396 4.888 4.527 -0.058 0.000 0.364 199 F C -0.432 175.443 175.800 0.125 0.000 1.120 199 F CA -0.468 57.587 58.000 0.091 0.000 1.102 199 F CB 0.640 39.606 39.000 -0.057 0.000 1.183 199 F HN 0.153 nan 8.300 nan 0.000 0.476 200 V N 4.471 124.337 119.914 -0.081 0.000 2.864 200 V HA 0.723 4.808 4.120 -0.058 0.000 0.314 200 V C -0.740 175.420 176.094 0.110 0.000 1.073 200 V CA -0.988 61.384 62.300 0.121 0.000 0.956 200 V CB 2.087 34.039 31.823 0.215 0.000 1.023 200 V HN 0.807 nan 8.190 nan 0.000 0.435 201 M N 2.625 122.352 119.600 0.213 0.000 2.518 201 M HA 0.545 4.990 4.480 -0.058 0.000 0.300 201 M C -0.864 175.370 176.300 -0.110 0.000 1.175 201 M CA -0.566 54.772 55.300 0.062 0.000 0.890 201 M CB 2.752 35.375 32.600 0.039 0.000 1.710 201 M HN 0.789 nan 8.290 nan 0.000 0.453 202 K N 1.322 121.392 120.400 -0.551 0.000 2.253 202 K HA 0.364 4.649 4.320 -0.058 0.000 0.277 202 K C 0.236 176.593 176.600 -0.405 0.000 1.053 202 K CA -0.148 55.584 56.287 -0.924 0.000 0.892 202 K CB 1.496 33.032 32.500 -1.607 0.000 1.102 202 K HN 0.766 nan 8.250 nan 0.000 0.469 203 S N 3.908 119.498 115.700 -0.184 0.000 2.154 203 S HA -0.177 4.258 4.470 -0.058 0.000 0.154 203 S C 0.892 175.412 174.600 -0.134 0.000 1.392 203 S CA 1.367 59.511 58.200 -0.093 0.000 2.418 203 S CB -0.450 62.781 63.200 0.051 0.000 0.325 203 S HN 1.034 nan 8.310 nan 0.000 0.348 204 N N 0.507 119.203 118.700 -0.007 0.000 2.178 204 N HA -0.393 4.312 4.740 -0.058 0.000 0.229 204 N C -0.145 175.360 175.510 -0.008 0.000 1.390 204 N CA 1.304 54.361 53.050 0.011 0.000 0.820 204 N CB -1.929 36.590 38.487 0.053 0.000 1.303 204 N HN 0.754 nan 8.380 nan 0.000 0.628 205 N N -1.353 117.317 118.700 -0.050 0.000 2.725 205 N HA -0.198 4.507 4.740 -0.058 0.000 0.249 205 N C -0.916 174.525 175.510 -0.116 0.000 1.103 205 N CA 1.051 54.037 53.050 -0.106 0.000 0.707 205 N CB -0.576 37.873 38.487 -0.063 0.000 1.043 205 N HN 0.539 nan 8.380 nan 0.000 0.553 206 R N -0.511 119.930 120.500 -0.098 0.000 2.668 206 R HA 0.402 4.707 4.340 -0.058 0.000 0.279 206 R C -0.653 175.498 176.300 -0.248 0.000 0.976 206 R CA -0.625 55.395 56.100 -0.132 0.000 0.978 206 R CB 0.864 31.049 30.300 -0.192 0.000 1.133 206 R HN 0.103 nan 8.270 nan 0.000 0.484 207 W N 1.639 122.809 121.300 -0.216 0.000 2.316 207 W HA 0.260 4.889 4.660 -0.052 0.000 0.311 207 W C -0.418 175.774 176.519 -0.545 0.000 1.217 207 W CA 0.109 57.291 57.345 -0.271 0.000 1.199 207 W CB 0.444 29.719 29.460 -0.307 0.000 1.202 207 W HN 0.390 nan 8.180 nan 0.000 0.528 208 Y N 1.249 121.542 120.300 -0.012 0.000 2.409 208 Y HA 0.213 4.728 4.550 -0.057 0.000 0.343 208 Y C 0.118 176.006 175.900 -0.020 0.000 0.973 208 Y CA -1.341 56.729 58.100 -0.051 0.000 1.064 208 Y CB 1.861 40.304 38.460 -0.029 0.000 1.207 208 Y HN 0.311 nan 8.280 nan 0.000 0.452 209 Q N 3.468 123.330 119.800 0.104 0.000 2.361 209 Q HA 0.209 4.514 4.340 -0.058 0.000 0.250 209 Q C 0.001 176.147 176.000 0.243 0.000 1.023 209 Q CA -0.384 55.501 55.803 0.138 0.000 0.915 209 Q CB 0.630 29.412 28.738 0.073 0.000 1.238 209 Q HN 0.755 nan 8.270 nan 0.000 0.451 210 M N 1.933 121.717 119.600 0.306 0.000 2.486 210 M HA 0.276 4.721 4.480 -0.058 0.000 0.264 210 M C 0.724 177.257 176.300 0.389 0.000 1.125 210 M CA 0.524 55.987 55.300 0.272 0.000 1.144 210 M CB 0.079 32.780 32.600 0.168 0.000 1.353 210 M HN 0.563 nan 8.290 nan 0.000 0.466 211 G N 0.251 109.345 108.800 0.490 0.000 2.694 211 G HA2 0.739 4.664 3.960 -0.058 0.000 0.290 211 G HA3 0.739 4.664 3.960 -0.058 0.000 0.290 211 G C -1.433 173.690 174.900 0.371 0.000 1.386 211 G CA -0.593 44.762 45.100 0.425 0.000 0.872 211 G HN 0.130 nan 8.290 nan 0.000 0.475 212 I N 0.559 121.311 120.570 0.302 0.000 2.465 212 I HA 0.263 4.398 4.170 -0.058 0.000 0.291 212 I C 0.001 176.277 176.117 0.265 0.000 1.014 212 I CA -1.085 60.383 61.300 0.280 0.000 1.093 212 I CB 2.359 40.482 38.000 0.206 0.000 1.267 212 I HN 0.117 nan 8.210 nan 0.000 0.431 213 V N 5.051 125.126 119.914 0.270 0.000 2.475 213 V HA -0.042 4.043 4.120 -0.058 0.000 0.292 213 V C 0.894 177.023 176.094 0.058 0.000 1.003 213 V CA 0.800 63.132 62.300 0.053 0.000 1.120 213 V CB 0.704 32.613 31.823 0.144 0.000 0.937 213 V HN 0.988 nan 8.190 nan 0.000 0.476 214 S N 5.341 120.992 115.700 -0.082 0.000 3.066 214 S HA 0.319 4.754 4.470 -0.058 0.000 0.235 214 S C -0.039 174.678 174.600 0.195 0.000 0.995 214 S CA -0.048 58.263 58.200 0.185 0.000 0.835 214 S CB 0.544 63.853 63.200 0.181 0.000 0.814 214 S HN 0.867 nan 8.310 nan 0.000 0.594 215 W N -0.077 121.164 121.300 -0.099 0.000 3.066 215 W HA 0.645 5.270 4.660 -0.059 0.000 0.330 215 W C -0.750 175.762 176.519 -0.012 0.000 1.253 215 W CA -0.729 56.558 57.345 -0.097 0.000 1.187 215 W CB 0.436 29.814 29.460 -0.136 0.000 1.434 215 W HN 0.483 nan 8.180 nan 0.000 0.572 216 G N 0.689 109.668 108.800 0.298 0.000 2.667 216 G HA2 0.466 4.391 3.960 -0.058 0.000 0.294 216 G HA3 0.466 4.391 3.960 -0.058 0.000 0.294 216 G C -1.878 173.181 174.900 0.264 0.000 1.467 216 G CA -0.815 44.405 45.100 0.200 0.000 0.852 216 G HN 0.488 nan 8.290 nan 0.000 0.521 220 c N 0.582 119.209 118.600 0.044 0.000 3.206 220 c HA 0.793 5.328 4.570 -0.058 0.000 0.206 220 c C 0.222 174.331 174.090 0.031 0.000 1.836 220 c CA -0.596 55.759 56.329 0.043 0.000 1.382 220 c CB -1.492 41.047 42.510 0.049 0.000 2.405 220 c HN 0.595 nan 8.230 nan 0.000 0.516 221 R N 0.365 120.855 120.500 -0.016 0.000 3.513 221 R HA 0.146 4.451 4.340 -0.058 0.000 0.243 221 R C -2.094 174.167 176.300 -0.065 0.000 1.033 221 R CA -0.655 55.430 56.100 -0.024 0.000 1.083 221 R CB 0.803 31.097 30.300 -0.009 0.000 1.246 221 R HN 0.194 nan 8.270 nan 0.000 0.526 222 D N 0.700 121.073 120.400 -0.045 0.000 2.488 222 D HA 0.207 4.812 4.640 -0.058 0.000 0.238 222 D C 1.419 177.665 176.300 -0.089 0.000 1.138 222 D CA 2.113 56.076 54.000 -0.062 0.000 0.873 222 D CB 0.899 41.685 40.800 -0.023 0.000 1.183 222 D HN 0.779 nan 8.370 nan 0.000 0.458 223 G N 1.438 110.141 108.800 -0.161 0.000 2.179 223 G HA2 -0.243 3.682 3.960 -0.058 0.000 0.260 223 G HA3 -0.243 3.682 3.960 -0.058 0.000 0.260 223 G C 0.345 175.121 174.900 -0.206 0.000 0.977 223 G CA 0.166 45.190 45.100 -0.127 0.000 0.641 223 G HN 0.430 nan 8.290 nan 0.000 0.533 224 K N -0.646 119.543 120.400 -0.352 0.000 2.295 224 K HA 0.795 5.080 4.320 -0.058 0.000 0.239 224 K C -0.897 175.314 176.600 -0.648 0.000 0.991 224 K CA -0.663 55.470 56.287 -0.255 0.000 0.845 224 K CB 1.699 34.173 32.500 -0.043 0.000 1.197 224 K HN 0.209 nan 8.250 nan 0.000 0.441 225 Y N -1.551 118.765 120.300 0.027 0.000 2.562 225 Y HA 0.389 4.903 4.550 -0.059 0.000 0.345 225 Y C 0.633 176.420 175.900 -0.188 0.000 1.045 225 Y CA -1.146 56.890 58.100 -0.107 0.000 1.028 225 Y CB 2.056 40.354 38.460 -0.271 0.000 1.297 225 Y HN 0.709 nan 8.280 nan 0.000 0.463 226 G N 1.180 109.947 108.800 -0.053 0.000 2.432 226 G HA2 0.458 4.383 3.960 -0.058 0.000 0.257 226 G HA3 0.458 4.383 3.960 -0.058 0.000 0.257 226 G C -1.431 173.093 174.900 -0.626 0.000 1.238 226 G CA -0.096 44.859 45.100 -0.243 0.000 0.838 226 G HN 0.330 nan 8.290 nan 0.000 0.547 227 F N 0.324 119.706 119.950 -0.946 0.000 2.450 227 F HA 0.566 5.057 4.527 -0.059 0.000 0.332 227 F C -0.445 174.678 175.800 -1.127 0.000 1.093 227 F CA -0.388 56.983 58.000 -1.047 0.000 1.003 227 F CB 2.155 40.083 39.000 -1.787 0.000 1.151 227 F HN 0.334 nan 8.300 nan 0.000 0.474 228 Y N 0.086 120.016 120.300 -0.615 0.000 2.442 228 Y HA 0.374 4.889 4.550 -0.060 0.000 0.344 228 Y C 0.124 175.743 175.900 -0.469 0.000 0.976 228 Y CA -1.310 56.396 58.100 -0.657 0.000 1.040 228 Y CB 1.825 39.498 38.460 -1.311 0.000 1.228 228 Y HN 0.427 nan 8.280 nan 0.000 0.451 229 T N 2.757 117.301 114.554 -0.016 0.000 2.916 229 T HA -0.052 4.263 4.350 -0.058 0.000 0.303 229 T C -0.233 174.590 174.700 0.204 0.000 1.025 229 T CA 0.034 62.201 62.100 0.112 0.000 1.142 229 T CB -0.108 68.851 68.868 0.151 0.000 0.947 229 T HN 0.453 nan 8.240 nan 0.000 0.544 230 H N 4.170 123.355 119.070 0.192 0.000 2.969 230 H HA 0.215 4.736 4.556 -0.058 0.000 0.269 230 H C 0.923 176.400 175.328 0.248 0.000 1.223 230 H CA -0.703 55.543 56.048 0.331 0.000 1.400 230 H CB -0.076 29.868 29.762 0.304 0.000 1.500 230 H HN 0.379 nan 8.280 nan 0.000 0.486 231 V N 5.903 126.092 119.914 0.458 0.000 2.295 231 V HA -0.275 3.810 4.120 -0.058 0.000 0.246 231 V C 2.205 178.500 176.094 0.335 0.000 1.049 231 V CA 1.896 64.404 62.300 0.347 0.000 1.024 231 V CB -0.904 31.103 31.823 0.306 0.000 0.648 231 V HN 0.629 nan 8.190 nan 0.000 0.447 232 F N 1.240 121.398 119.950 0.347 0.000 2.161 232 F HA -0.160 4.331 4.527 -0.059 0.000 0.300 232 F C 2.541 178.432 175.800 0.152 0.000 1.089 232 F CA 1.600 59.741 58.000 0.234 0.000 1.282 232 F CB -0.276 38.859 39.000 0.224 0.000 1.010 232 F HN -0.041 nan 8.300 nan 0.000 0.485 233 R N 0.339 120.776 120.500 -0.105 0.000 2.193 233 R HA -0.034 4.271 4.340 -0.058 0.000 0.229 233 R C 1.586 177.769 176.300 -0.194 0.000 1.110 233 R CA 1.038 56.948 56.100 -0.315 0.000 0.988 233 R CB -0.570 29.506 30.300 -0.374 0.000 0.871 233 R HN 0.391 nan 8.270 nan 0.000 0.458 234 L N 0.085 121.275 121.223 -0.055 0.000 2.769 234 L HA 0.156 4.461 4.340 -0.058 0.000 0.240 234 L C 1.813 178.762 176.870 0.131 0.000 1.163 234 L CA -0.181 54.709 54.840 0.084 0.000 0.962 234 L CB 0.199 42.345 42.059 0.144 0.000 1.258 234 L HN -0.138 nan 8.230 nan 0.000 0.513 235 K N 1.407 121.767 120.400 -0.067 0.000 2.063 235 K HA -0.183 4.102 4.320 -0.058 0.000 0.208 235 K C 1.844 178.428 176.600 -0.027 0.000 1.048 235 K CA 1.656 57.907 56.287 -0.059 0.000 0.928 235 K CB 0.127 32.487 32.500 -0.234 0.000 0.713 235 K HN 0.081 nan 8.250 nan 0.000 0.442 236 K N -0.946 119.431 120.400 -0.038 0.000 2.103 236 K HA -0.152 4.133 4.320 -0.058 0.000 0.207 236 K C 1.831 178.456 176.600 0.041 0.000 1.048 236 K CA 1.698 57.981 56.287 -0.007 0.000 0.930 236 K CB -0.457 32.047 32.500 0.006 0.000 0.716 236 K HN 0.351 nan 8.250 nan 0.000 0.444 237 W N 1.448 122.729 121.300 -0.031 0.000 2.381 237 W HA -0.064 4.561 4.660 -0.060 0.000 0.301 237 W C 1.456 177.937 176.519 -0.064 0.000 1.205 237 W CA 1.178 58.503 57.345 -0.034 0.000 1.285 237 W CB -0.177 29.302 29.460 0.032 0.000 1.133 237 W HN -0.085 nan 8.180 nan 0.000 0.521 238 I N 0.647 121.168 120.570 -0.081 0.000 2.151 238 I HA -0.381 3.754 4.170 -0.058 0.000 0.243 238 I C 2.538 178.360 176.117 -0.492 0.000 1.080 238 I CA 1.977 63.039 61.300 -0.397 0.000 1.339 238 I CB -0.800 37.151 38.000 -0.083 0.000 1.039 238 I HN 0.075 nan 8.210 nan 0.000 0.409 239 Q N 1.332 120.958 119.800 -0.290 0.000 2.124 239 Q HA -0.232 4.073 4.340 -0.058 0.000 0.202 239 Q C 2.125 177.936 176.000 -0.316 0.000 0.977 239 Q CA 1.709 57.352 55.803 -0.266 0.000 0.850 239 Q CB -0.275 28.374 28.738 -0.147 0.000 0.901 239 Q HN 0.315 nan 8.270 nan 0.000 0.429 240 K N -0.605 119.602 120.400 -0.323 0.000 2.097 240 K HA -0.078 4.207 4.320 -0.058 0.000 0.205 240 K C 1.786 178.141 176.600 -0.409 0.000 1.050 240 K CA 1.340 57.447 56.287 -0.299 0.000 0.938 240 K CB -0.085 32.288 32.500 -0.213 0.000 0.718 240 K HN 0.184 nan 8.250 nan 0.000 0.442 241 V N 1.903 121.437 119.914 -0.635 0.000 2.261 241 V HA -0.247 3.838 4.120 -0.058 0.000 0.246 241 V C 2.464 178.211 176.094 -0.579 0.000 1.047 241 V CA 1.773 63.691 62.300 -0.637 0.000 1.015 241 V CB -0.302 30.877 31.823 -1.073 0.000 0.642 241 V HN 0.278 nan 8.190 nan 0.000 0.446 242 I N 0.097 120.206 120.570 -0.770 0.000 2.315 242 I HA -0.209 3.926 4.170 -0.058 0.000 0.248 242 I C 2.215 178.136 176.117 -0.327 0.000 1.117 242 I CA 1.412 62.269 61.300 -0.738 0.000 1.404 242 I CB -0.503 36.965 38.000 -0.887 0.000 1.071 242 I HN 0.310 nan 8.210 nan 0.000 0.419 243 D N 0.368 120.593 120.400 -0.292 0.000 2.144 243 D HA -0.251 4.354 4.640 -0.058 0.000 0.199 243 D C 2.101 178.282 176.300 -0.199 0.000 0.984 243 D CA 1.309 55.193 54.000 -0.194 0.000 0.834 243 D CB -0.157 40.536 40.800 -0.178 0.000 0.955 243 D HN 0.509 nan 8.370 nan 0.000 0.465 244 Q N -0.997 118.620 119.800 -0.306 0.000 2.250 244 Q HA 0.006 4.311 4.340 -0.058 0.000 0.200 244 Q C 1.143 176.847 176.000 -0.495 0.000 0.941 244 Q CA 0.727 56.249 55.803 -0.468 0.000 0.872 244 Q CB -0.018 28.283 28.738 -0.727 0.000 0.965 244 Q HN 0.226 nan 8.270 nan 0.000 0.480 245 F N 0.353 120.272 119.950 -0.052 0.000 2.678 245 F HA 0.419 4.911 4.527 -0.058 0.000 0.305 245 F C 1.068 177.006 175.800 0.229 0.000 1.090 245 F CA 0.133 58.190 58.000 0.095 0.000 1.272 245 F CB 1.072 40.123 39.000 0.085 0.000 1.060 245 F HN 0.266 nan 8.300 nan 0.000 0.576 246 G N 0.000 108.982 108.800 0.303 0.000 5.446 246 G HA2 0.000 3.925 3.960 -0.058 0.000 0.244 246 G HA3 0.000 3.925 3.960 -0.058 0.000 0.244 246 G CA 0.000 45.306 45.100 0.344 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925